For BMRB entry 25488: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 121.663 0.027 RESID 3 (E): H 8.332 8.332 8.971 -0.639 RESID 4 (A): N 124.526 124.526 118.911 5.615 RESID 4 (A): H 8.111 8.111 8.054 0.057 RESID 5 (G): N 108.229 108.229 104.774 3.455 RESID 5 (G): H 8.286 8.286 7.598 0.688 RESID 6 (G): N 108.867 108.867 108.097 0.770 RESID 6 (G): H 8.239 8.239 7.726 0.513 RESID 7 (M): N 119.984 119.984 120.936 -0.952 RESID 7 (M): H 8.044 8.044 7.497 0.547 RESID 8 (S): N 118.771 118.771 117.639 1.132 RESID 8 (S): HA 4.239 4.239 4.339 -0.100 RESID 8 (S): H 8.738 8.738 8.499 0.239 RESID 9 (E): N 122.551 122.551 122.526 0.025 RESID 9 (E): HA 4.252 4.252 4.117 0.135 RESID 9 (E): H 8.919 8.919 9.091 -0.172 RESID 10 (L): N 120.638 120.638 119.264 1.374 RESID 10 (L): H 8.017 8.017 7.942 0.075 RESID 11 (Q): N 119.889 119.889 118.347 1.542 RESID 11 (Q): HA 4.134 4.134 3.981 0.153 RESID 11 (Q): H 7.807 7.807 7.892 -0.085 RESID 12 (W): N 120.951 120.951 122.341 -1.390 RESID 12 (W): H 8.202 8.202 7.972 0.230 RESID 13 (E): N 121.870 121.870 119.480 2.390 RESID 13 (E): H 8.436 8.436 8.246 0.190 RESID 14 (Q): N 120.646 120.646 119.153 1.493 RESID 14 (Q): HA 4.169 4.169 4.040 0.129 RESID 14 (Q): H 8.159 8.159 7.688 0.471 RESID 15 (A): N 123.216 123.216 121.467 1.749 RESID 15 (A): HA 4.338 4.338 3.973 0.365 RESID 15 (A): H 8.355 8.355 8.195 0.160 RESID 16 (Q): N 117.766 117.766 117.884 -0.118 RESID 16 (Q): HA 3.705 3.705 3.912 -0.207 RESID 16 (Q): H 8.440 8.440 7.868 0.572 RESID 17 (D): N 120.090 120.090 121.011 -0.921 RESID 17 (D): HA 4.463 4.463 4.296 0.167 RESID 17 (D): H 7.899 7.899 8.148 -0.249 RESID 18 (Y): N 122.296 122.296 120.135 2.161 RESID 18 (Y): H 8.264 8.264 7.997 0.267 RESID 19 (L): N 117.675 117.675 115.931 1.744 RESID 19 (L): HA 4.125 4.125 2.422 1.703 RESID 19 (L): H 8.687 8.687 7.215 1.472 RESID 20 (K): N 124.620 124.620 116.952 7.668 RESID 20 (K): HA 4.143 4.143 4.001 0.142 RESID 20 (K): H 8.790 8.790 7.333 1.457 RESID 21 (R): N 117.608 117.608 117.829 -0.221 RESID 21 (R): HA 3.697 3.697 3.998 -0.301 RESID 21 (R): H 7.835 7.835 7.059 0.776 RESID 22 (F): N 112.136 112.136 117.705 -5.569 RESID 22 (F): H 8.003 8.003 7.497 0.506 RESID 23 (Y): N 116.244 116.244 113.590 2.654 RESID 23 (Y): H 7.678 7.678 7.369 0.309 RESID 24 (L): N 115.582 115.582 118.925 -3.343 RESID 24 (L): HA 4.135 4.135 3.939 0.196 RESID 24 (L): H 7.238 7.238 7.608 -0.370 RESID 25 (Y): N 119.996 119.996 114.252 5.744 RESID 25 (Y): HA 4.405 4.405 5.038 -0.633 RESID 25 (Y): H 7.826 7.826 7.127 0.699 RESID 26 (D): N 129.292 129.292 121.192 8.100 RESID 26 (D): HA 4.461 4.461 5.025 -0.564 RESID 26 (D): H 8.121 8.121 8.575 -0.454 RESID 28 (E): N 122.115 122.115 120.174 1.941 RESID 28 (E): HA 4.281 4.281 4.412 -0.131 RESID 28 (E): H 8.262 8.262 8.480 -0.218 RESID 29 (T): N 114.171 114.171 114.373 -0.202 RESID 29 (T): HA 4.222 4.222 4.283 -0.061 RESID 29 (T): H 7.496 7.496 7.703 -0.207 RESID 30 (K): N 123.019 123.019 122.213 0.806 RESID 30 (K): HA 4.218 4.218 4.258 -0.040 RESID 30 (K): H 8.154 8.154 7.460 0.694 RESID 32 (A): N 126.481 126.481 127.331 -0.850 RESID 32 (A): HA 4.250 4.250 4.002 0.248 RESID 32 (A): H 8.424 8.424 8.696 -0.272 RESID 33 (N): N 116.834 116.834 116.616 0.218 RESID 33 (N): HA 4.698 4.698 4.441 0.257 RESID 33 (N): H 8.312 8.312 8.138 0.174 RESID 34 (S): N 116.960 116.960 115.386 1.574 RESID 34 (S): HA 4.522 4.522 4.452 0.070 RESID 34 (S): H 8.112 8.112 7.780 0.332 RESID 35 (L): N 125.335 125.335 124.409 0.926 RESID 35 (L): HA 3.551 3.551 4.025 -0.474 RESID 35 (L): H 8.324 8.324 8.539 -0.215 RESID 36 (E): N 119.302 119.302 118.535 0.767 RESID 36 (E): HA 3.943 3.943 4.149 -0.206 RESID 36 (E): H 8.239 8.239 8.147 0.092 RESID 37 (A): N 120.683 120.683 122.321 -1.638 RESID 37 (A): HA 4.047 4.047 4.201 -0.154 RESID 37 (A): H 7.898 7.898 7.526 0.372 RESID 38 (K): N 119.470 119.470 118.700 0.770 RESID 38 (K): HA 4.333 4.333 4.164 0.169 RESID 38 (K): H 8.217 8.217 8.213 0.004 RESID 39 (L): N 122.664 122.664 120.938 1.726 RESID 39 (L): HA 3.914 3.914 4.174 -0.260 RESID 39 (L): H 8.658 8.658 8.254 0.404 RESID 40 (K): N 118.301 118.301 117.858 0.443 RESID 40 (K): HA 4.673 4.673 3.990 0.683 RESID 40 (K): H 8.221 8.221 7.584 0.637 RESID 41 (E): N 121.462 121.462 119.516 1.946 RESID 41 (E): HA 4.068 4.068 4.276 -0.208 RESID 41 (E): H 7.736 7.736 7.396 0.340 RESID 42 (M): N 123.761 123.761 120.089 3.672 RESID 42 (M): HA 4.046 4.046 4.249 -0.203 RESID 42 (M): H 7.672 7.672 8.098 -0.426 RESID 43 (Q): N 120.035 120.035 116.999 3.036 RESID 43 (Q): HA 3.796 3.796 4.109 -0.313 RESID 43 (Q): H 8.904 8.904 8.008 0.896 RESID 44 (K): N 119.131 119.131 121.632 -2.501 RESID 44 (K): HA 4.052 4.052 4.217 -0.165 RESID 44 (K): H 8.511 8.511 7.427 1.084 RESID 45 (F): N 123.544 123.544 119.656 3.888 RESID 45 (F): HA 3.850 3.850 4.217 -0.367 RESID 45 (F): H 8.438 8.438 8.215 0.223 RESID 46 (F): N 112.789 112.789 115.358 -2.569 RESID 46 (F): HA 4.582 4.582 4.232 0.350 RESID 46 (F): H 8.273 8.273 7.921 0.352 RESID 47 (G): N 110.408 110.408 107.244 3.164 RESID 47 (G): H 7.922 7.922 7.827 0.095 RESID 48 (L): N 121.853 121.853 122.772 -0.919 RESID 48 (L): H 8.747 8.747 8.197 0.550 RESID 49 (P): HA 4.201 4.201 4.480 -0.279 RESID 50 (I): N 127.000 127.000 119.198 7.802 RESID 50 (I): H 8.529 8.529 7.205 1.324 RESID 51 (T): N 116.519 116.519 117.253 -0.734 RESID 51 (T): H 7.980 7.980 8.389 -0.409 RESID 52 (G): N 112.725 112.725 115.250 -2.525 RESID 52 (G): H 9.483 9.483 8.890 0.593 RESID 53 (M): N 116.735 116.735 120.082 -3.347 RESID 53 (M): HA 4.044 4.044 4.622 -0.578 RESID 53 (M): H 7.969 7.969 8.680 -0.711 RESID 54 (L): N 122.602 122.602 125.796 -3.194 RESID 54 (L): HA 3.706 3.706 4.462 -0.756 RESID 54 (L): H 7.926 7.926 8.283 -0.357 RESID 55 (N): N 115.755 115.755 121.744 -5.989 RESID 55 (N): HA 4.740 4.740 4.856 -0.116 RESID 55 (N): H 6.555 6.555 8.433 -1.878 RESID 56 (S): N 121.450 121.450 121.012 0.438 RESID 56 (S): HA 4.662 4.662 4.289 0.373 RESID 56 (S): H 8.205 8.205 9.006 -0.801 RESID 57 (R): N 123.219 123.219 122.856 0.363 RESID 57 (R): HA 4.206 4.206 3.995 0.211 RESID 57 (R): H 7.883 7.883 8.222 -0.339 RESID 58 (V): N 118.843 118.843 117.153 1.690 RESID 58 (V): HA 3.300 3.300 3.789 -0.489 RESID 58 (V): H 7.594 7.594 7.955 -0.361 RESID 59 (I): N 119.212 119.212 120.548 -1.336 RESID 59 (I): HA 3.469 3.469 3.442 0.027 RESID 59 (I): H 7.326 7.326 7.462 -0.136 RESID 60 (E): N 119.544 119.544 120.201 -0.657 RESID 60 (E): H 7.880 7.880 7.894 -0.014 RESID 61 (I): N 118.812 118.812 112.809 6.003 RESID 61 (I): HA 3.442 3.442 3.514 -0.072 RESID 61 (I): H 7.217 7.217 7.037 0.180 RESID 62 (M): N 120.202 120.202 118.100 2.102 RESID 62 (M): HA 3.419 3.419 4.336 -0.917 RESID 62 (M): H 7.820 7.820 7.262 0.558 RESID 63 (Q): N 116.274 116.274 115.688 0.586 RESID 63 (Q): HA 4.241 4.241 4.478 -0.237 RESID 63 (Q): H 7.442 7.442 7.872 -0.430 RESID 64 (K): N 121.450 121.450 122.263 -0.813 RESID 64 (K): HA 4.499 4.499 4.137 0.362 RESID 64 (K): H 7.474 7.474 7.457 0.017 RESID 66 (R): N 113.173 113.173 119.491 -6.318 RESID 66 (R): HA 4.439 4.439 4.330 0.109 RESID 66 (R): H 8.151 8.151 7.462 0.689 RESID 67 (C): N 121.794 121.794 118.351 3.443 RESID 67 (C): HA 4.420 4.420 4.986 -0.566 RESID 67 (C): H 7.709 7.709 8.360 -0.651 RESID 68 (G): N 116.255 116.255 108.512 7.743 RESID 68 (G): H 9.707 9.707 8.328 1.379 RESID 69 (V): N 126.541 126.541 114.916 11.625 RESID 69 (V): HA 3.807 3.807 4.549 -0.742 RESID 69 (V): H 9.118 9.118 7.047 2.071 RESID 71 (D): N 119.114 119.114 125.959 -6.845 RESID 71 (D): HA 4.483 4.483 4.725 -0.242 RESID 71 (D): H 8.067 8.067 8.592 -0.525 RESID 72 (V): N 112.988 112.988 119.153 -6.165 RESID 72 (V): HA 4.281 4.281 4.245 0.036 RESID 72 (V): H 6.438 6.438 7.146 -0.708 RESID 73 (A): N 125.902 125.902 126.819 -0.917 RESID 73 (A): HA 4.267 4.267 4.216 0.051 RESID 73 (A): H 8.171 8.171 8.423 -0.252 RESID 74 (E): N 120.835 120.835 123.927 -3.092 RESID 74 (E): HA 4.083 4.083 4.457 -0.374 RESID 74 (E): H 8.385 8.385 7.741 0.644 RESID 75 (Y): N 121.820 121.820 119.688 2.132 RESID 75 (Y): HA 4.394 4.394 4.162 0.232 RESID 75 (Y): H 8.102 8.102 8.778 -0.676 RESID 76 (S): N 117.881 117.881 115.058 2.823 RESID 76 (S): H 7.718 7.718 8.539 -0.821 RESID 77 (L): N 123.835 123.835 121.816 2.019 RESID 77 (L): HA 4.092 4.092 4.710 -0.618 RESID 77 (L): H 8.033 8.033 7.800 0.233 RESID 78 (F): N 118.893 118.893 122.023 -3.130 RESID 78 (F): HA 4.845 4.845 4.943 -0.098 RESID 78 (F): H 7.822 7.822 8.703 -0.881 RESID 79 (P): HA 4.331 4.331 4.237 0.094 RESID 80 (N): N 118.184 118.184 122.917 -4.733 RESID 80 (N): HA 4.680 4.680 4.590 0.090 RESID 80 (N): H 8.106 8.106 7.637 0.469 RESID 81 (S): HA 4.636 4.636 4.489 0.147 RESID 83 (K): N 114.696 114.696 119.189 -4.493 RESID 83 (K): HA 4.223 4.223 4.444 -0.221 RESID 83 (K): H 7.361 7.361 7.918 -0.557 RESID 84 (W): N 122.459 122.459 123.039 -0.580 RESID 84 (W): HA 4.003 4.003 4.700 -0.697 RESID 84 (W): H 8.020 8.020 8.526 -0.506 RESID 85 (T): N 113.482 113.482 116.889 -3.407 RESID 85 (T): HA 4.586 4.586 4.469 0.117 RESID 85 (T): H 8.833 8.833 8.544 0.289 RESID 86 (S): N 117.316 117.316 114.371 2.945 RESID 86 (S): HA 4.665 4.665 4.753 -0.088 RESID 86 (S): H 7.724 7.724 7.542 0.182 RESID 87 (K): N 120.411 120.411 119.012 1.399 RESID 87 (K): HA 4.139 4.139 4.555 -0.416 RESID 87 (K): H 8.312 8.312 8.428 -0.116 RESID 88 (V): N 117.674 117.674 121.128 -3.454 RESID 88 (V): HA 4.651 4.651 4.636 0.015 RESID 88 (V): H 7.425 7.425 7.729 -0.304 RESID 89 (V): N 131.493 131.493 127.470 4.023 RESID 89 (V): HA 4.141 4.141 4.352 -0.211 RESID 89 (V): H 8.574 8.574 9.026 -0.452 RESID 90 (T): N 118.245 118.245 115.708 2.537 RESID 90 (T): HA 5.627 5.627 5.444 0.183 RESID 90 (T): H 9.021 9.021 9.553 -0.532 RESID 91 (Y): N 118.267 118.267 114.903 3.364 RESID 91 (Y): HA 5.674 5.674 5.374 0.300 RESID 91 (Y): H 8.555 8.555 8.347 0.208 RESID 92 (R): N 120.260 120.260 121.712 -1.452 RESID 92 (R): HA 4.646 4.646 5.142 -0.496 RESID 92 (R): H 8.513 8.513 8.980 -0.467 RESID 93 (I): N 128.361 128.361 127.933 0.428 RESID 93 (I): HA 4.619 4.619 4.465 0.154 RESID 93 (I): H 8.878 8.878 9.077 -0.199 RESID 94 (V): N 126.374 126.374 127.763 -1.389 RESID 94 (V): HA 4.000 4.000 3.982 0.018 RESID 94 (V): H 9.492 9.492 8.938 0.554 RESID 95 (S): N 113.303 113.303 113.527 -0.224 RESID 95 (S): HA 4.705 4.705 4.544 0.161 RESID 95 (S): H 7.431 7.431 7.716 -0.285 RESID 96 (Y): N 117.054 117.054 115.138 1.916 RESID 96 (Y): H 8.255 8.255 7.669 0.586 RESID 98 (R): N 128.445 128.445 122.781 5.664 RESID 98 (R): HA 4.338 4.338 4.338 -0.000 RESID 98 (R): H 8.964 8.964 8.507 0.457 RESID 99 (D): N 120.412 120.412 120.053 0.359 RESID 99 (D): HA 4.335 4.335 4.576 -0.241 RESID 99 (D): H 8.695 8.695 8.536 0.159 RESID 100 (L): N 116.851 116.851 119.249 -2.398 RESID 100 (L): HA 4.933 4.933 4.680 0.253 RESID 100 (L): H 6.902 6.902 7.423 -0.521 RESID 102 (H): HA 4.167 4.167 3.859 0.308 RESID 103 (I): N 115.469 115.469 114.028 1.441 RESID 103 (I): HA 4.173 4.173 3.744 0.429 RESID 103 (I): H 8.296 8.296 7.981 0.315 RESID 104 (T): N 119.413 119.413 111.870 7.543 RESID 104 (T): HA 4.019 4.019 4.085 -0.066 RESID 104 (T): H 6.915 6.915 7.620 -0.705 RESID 105 (V): N 123.232 123.232 119.925 3.307 RESID 105 (V): HA 3.414 3.414 3.755 -0.341 RESID 105 (V): H 7.379 7.379 7.168 0.211 RESID 106 (D): N 120.160 120.160 119.967 0.193 RESID 106 (D): H 8.615 8.615 7.708 0.907 RESID 107 (R): N 121.041 121.041 117.184 3.857 RESID 107 (R): HA 4.090 4.090 4.258 -0.168 RESID 107 (R): H 8.372 8.372 8.227 0.145 RESID 108 (L): N 121.644 121.644 119.870 1.774 RESID 108 (L): HA 4.253 4.253 4.362 -0.109 RESID 108 (L): H 8.768 8.768 8.145 0.623 RESID 109 (V): N 120.347 120.347 117.853 2.494 RESID 109 (V): HA 3.371 3.371 3.579 -0.208 RESID 109 (V): H 8.762 8.762 8.849 -0.087 RESID 110 (S): N 112.949 112.949 116.816 -3.867 RESID 110 (S): HA 4.270 4.270 3.929 0.341 RESID 110 (S): H 7.605 7.605 7.966 -0.361 RESID 111 (K): N 122.434 122.434 121.609 0.825 RESID 111 (K): HA 4.042 4.042 4.047 -0.005 RESID 111 (K): H 8.146 8.146 7.586 0.560 RESID 112 (A): N 124.099 124.099 122.073 2.026 RESID 112 (A): HA 4.077 4.077 4.035 0.042 RESID 112 (A): H 8.270 8.270 7.532 0.739 RESID 113 (L): N 116.251 116.251 119.154 -2.903 RESID 113 (L): HA 3.722 3.722 3.879 -0.157 RESID 113 (L): H 8.019 8.019 8.080 -0.061 RESID 114 (N): N 116.659 116.659 117.316 -0.657 RESID 114 (N): HA 4.529 4.529 4.456 0.073 RESID 114 (N): H 8.197 8.197 8.462 -0.265 RESID 115 (M): N 122.118 122.118 119.036 3.082 RESID 115 (M): HA 4.013 4.013 4.085 -0.072 RESID 115 (M): H 7.918 7.918 7.386 0.532 RESID 116 (W): N 117.117 117.117 117.973 -0.856 RESID 116 (W): HA 4.510 4.510 4.520 -0.010 RESID 116 (W): H 6.773 6.773 7.384 -0.611 RESID 117 (G): N 104.656 104.656 105.790 -1.134 RESID 117 (G): H 9.305 9.305 8.663 0.642 RESID 118 (K): N 118.567 118.567 120.179 -1.612 RESID 118 (K): HA 4.177 4.177 4.122 0.055 RESID 118 (K): H 7.947 7.947 7.854 0.093 RESID 119 (E): N 113.899 113.899 117.800 -3.901 RESID 119 (E): HA 4.808 4.808 4.299 0.509 RESID 119 (E): H 7.773 7.773 8.164 -0.391 RESID 120 (I): N 111.215 111.215 119.815 -8.600 RESID 120 (I): HA 5.321 5.321 4.890 0.431 RESID 120 (I): H 7.528 7.528 7.920 -0.392 RESID 121 (P): HA 4.621 4.621 4.219 0.402 RESID 122 (L): N 121.481 121.481 120.318 1.163 RESID 122 (L): HA 4.292 4.292 3.981 0.311 RESID 122 (L): H 6.815 6.815 7.468 -0.653 RESID 123 (H): N 120.769 120.769 123.448 -2.679 RESID 123 (H): HA 4.592 4.592 4.495 0.097 RESID 123 (H): H 7.709 7.709 8.765 -1.056 RESID 124 (F): N 120.530 120.530 122.476 -1.946 RESID 124 (F): HA 5.812 5.812 5.579 0.233 RESID 124 (F): H 8.306 8.306 8.639 -0.333 RESID 125 (R): N 123.891 123.891 124.148 -0.257 RESID 125 (R): HA 4.653 4.653 4.778 -0.125 RESID 125 (R): H 8.408 8.408 8.693 -0.285 RESID 126 (K): N 130.178 130.178 125.318 4.860 RESID 126 (K): HA 3.361 3.361 3.824 -0.463 RESID 126 (K): H 8.468 8.468 8.409 0.059 RESID 127 (V): N 125.180 125.180 126.570 -1.390 RESID 127 (V): HA 4.508 4.508 4.071 0.437 RESID 127 (V): H 8.679 8.679 8.565 0.114 RESID 128 (V): N 117.584 117.584 121.042 -3.458 RESID 128 (V): HA 4.286 4.286 4.466 -0.180 RESID 128 (V): H 8.469 8.469 8.229 0.240 RESID 129 (W): N 119.805 119.805 119.278 0.527 RESID 129 (W): HA 4.686 4.686 4.909 -0.223 RESID 129 (W): H 7.447 7.447 7.089 0.358 RESID 130 (G): N 109.844 109.844 111.445 -1.601 RESID 130 (G): H 8.072 8.072 8.384 -0.312 RESID 131 (T): N 116.125 116.125 110.745 5.380 RESID 131 (T): HA 4.123 4.123 4.350 -0.227 RESID 131 (T): H 8.196 8.196 8.189 0.007 RESID 132 (A): N 129.613 129.613 126.363 3.250 RESID 132 (A): HA 4.511 4.511 4.458 0.053 RESID 132 (A): H 7.919 7.919 7.740 0.179 RESID 133 (D): N 123.004 123.004 120.366 2.638 RESID 133 (D): HA 4.442 4.442 4.474 -0.032 RESID 133 (D): H 8.248 8.248 8.342 -0.094 RESID 134 (I): N 125.478 125.478 121.609 3.869 RESID 134 (I): HA 4.093 4.093 4.523 -0.430 RESID 134 (I): H 8.804 8.804 7.910 0.894 RESID 135 (M): N 127.471 127.471 127.749 -0.278 RESID 135 (M): HA 5.194 5.194 4.901 0.293 RESID 135 (M): H 7.437 7.437 9.365 -1.928 RESID 136 (I): N 125.040 125.040 125.271 -0.231 RESID 136 (I): HA 5.577 5.577 4.884 0.693 RESID 136 (I): H 9.085 9.085 9.072 0.013 RESID 137 (G): N 112.059 112.059 113.185 -1.126 RESID 137 (G): H 8.568 8.568 8.264 0.304 RESID 138 (F): N 119.447 119.447 122.609 -3.162 RESID 138 (F): HA 5.454 5.454 5.421 0.033 RESID 138 (F): H 7.861 7.861 8.536 -0.675 RESID 139 (A): N 123.657 123.657 126.401 -2.744 RESID 139 (A): HA 4.735 4.735 4.813 -0.078 RESID 139 (A): H 8.939 8.939 9.293 -0.354 RESID 140 (R): N 118.688 118.688 120.774 -2.086 RESID 140 (R): HA 5.074 5.074 4.565 0.509 RESID 140 (R): H 8.563 8.563 8.730 -0.167 RESID 141 (G): N 108.964 108.964 110.674 -1.710 RESID 141 (G): H 9.018 9.018 9.266 -0.248 RESID 143 (H): N 120.218 120.218 116.242 3.976 RESID 143 (H): H 8.998 8.998 7.680 1.318 RESID 145 (D): N 117.684 117.684 122.620 -4.936 RESID 145 (D): HA 4.700 4.700 4.679 0.021 RESID 145 (D): H 7.088 7.088 8.071 -0.983 RESID 146 (S): HA 4.140 4.140 4.140 0.000 RESID 146 (S): H 8.220 8.220 8.323 -0.103 RESID 147 (Y): N 120.867 120.867 114.714 6.153 RESID 147 (Y): HA 4.788 4.788 4.275 0.513 RESID 147 (Y): H 7.459 7.459 8.025 -0.566 RESID 149 (F): N 120.630 120.630 119.590 1.040 RESID 149 (F): H 8.018 8.018 8.260 -0.242 RESID 150 (D): N 115.626 115.626 119.030 -3.404 RESID 150 (D): HA 4.843 4.843 4.384 0.459 RESID 150 (D): H 7.543 7.543 8.051 -0.508 RESID 151 (G): N 110.700 110.700 108.135 2.565 RESID 151 (G): H 9.074 9.074 8.298 0.776 RESID 152 (P): HA 4.026 4.026 4.393 -0.367 RESID 153 (G): N 118.786 118.786 114.196 4.590 RESID 153 (G): H 11.385 11.385 9.170 2.215 RESID 154 (N): N 120.613 120.613 118.811 1.802 RESID 154 (N): HA 4.198 4.198 4.200 -0.002 RESID 154 (N): H 9.225 9.225 8.357 0.868 RESID 155 (T): N 118.700 118.700 115.215 3.485 RESID 155 (T): HA 5.542 5.542 4.342 1.200 RESID 155 (T): H 9.519 9.519 8.487 1.032 RESID 156 (L): N 122.765 122.765 117.887 4.878 RESID 156 (L): HA 4.942 4.942 5.110 -0.168 RESID 156 (L): H 8.500 8.500 8.337 0.163 RESID 157 (A): N 115.545 115.545 119.436 -3.891 RESID 157 (A): HA 5.007 5.007 5.000 0.007 RESID 157 (A): H 7.545 7.545 7.560 -0.015 RESID 158 (H): N 111.868 111.868 116.359 -4.491 RESID 158 (H): HA 4.617 4.617 4.662 -0.045 RESID 158 (H): H 8.774 8.774 7.770 1.004 RESID 159 (A): N 118.565 118.565 121.971 -3.406 RESID 159 (A): HA 4.657 4.657 4.803 -0.146 RESID 159 (A): H 6.114 6.114 8.146 -2.032 RESID 160 (F): N 118.042 118.042 123.861 -5.819 RESID 160 (F): HA 4.481 4.481 4.775 -0.294 RESID 160 (F): H 7.897 7.897 8.995 -1.098 RESID 161 (A): N 123.548 123.548 125.036 -1.488 RESID 161 (A): HA 4.483 4.483 4.841 -0.358 RESID 161 (A): H 8.089 8.089 8.513 -0.424 RESID 162 (P): HA 2.871 2.871 3.227 -0.356 RESID 163 (G): N 107.255 107.255 109.156 -1.901 RESID 163 (G): H 5.992 5.992 7.387 -1.395 RESID 165 (G): H 9.149 9.149 7.797 1.352 RESID 166 (L): HA 4.153 4.153 4.180 -0.027 RESID 167 (G): N 103.338 103.338 103.406 -0.068 RESID 167 (G): H 7.774 7.774 7.353 0.421 RESID 168 (G): N 121.031 121.031 109.118 11.913 RESID 168 (G): H 7.685 7.685 8.154 -0.469 RESID 169 (D): N 123.703 123.703 122.201 1.502 RESID 169 (D): H 8.578 8.578 7.799 0.779 RESID 170 (A): N 119.569 119.569 122.384 -2.815 RESID 170 (A): HA 4.704 4.704 5.083 -0.379 RESID 170 (A): H 8.371 8.371 8.171 0.200 RESID 171 (H): N 120.286 120.286 118.396 1.890 RESID 171 (H): HA 5.730 5.730 5.139 0.591 RESID 171 (H): H 8.513 8.513 7.930 0.583 RESID 172 (F): N 120.919 120.919 124.153 -3.234 RESID 172 (F): H 8.457 8.457 9.109 -0.652 RESID 173 (D): N 123.993 123.993 122.417 1.576 RESID 173 (D): HA 3.896 3.896 5.131 -1.235 RESID 173 (D): H 7.915 7.915 9.106 -1.191 RESID 174 (E): N 132.684 132.684 127.258 5.426 RESID 174 (E): H 9.461 9.461 8.827 0.634 RESID 175 (D): N 117.313 117.313 118.087 -0.774 RESID 175 (D): HA 4.797 4.797 4.861 -0.064 RESID 175 (D): H 8.756 8.756 8.353 0.403 RESID 176 (E): N 116.511 116.511 119.478 -2.967 RESID 176 (E): H 7.154 7.154 7.811 -0.656 RESID 177 (R): N 121.920 121.920 125.420 -3.500 RESID 177 (R): HA 4.625 4.625 4.518 0.107 RESID 177 (R): H 7.555 7.555 8.288 -0.733 RESID 178 (W): N 129.182 129.182 125.951 3.231 RESID 178 (W): HA 5.113 5.113 5.292 -0.179 RESID 178 (W): H 8.788 8.788 8.638 0.150 RESID 179 (T): N 112.874 112.874 114.956 -2.082 RESID 179 (T): HA 5.015 5.015 4.662 0.353 RESID 179 (T): H 8.946 8.946 8.283 0.663 RESID 180 (D): N 121.969 121.969 124.614 -2.645 RESID 180 (D): HA 4.422 4.422 4.806 -0.384 RESID 180 (D): H 8.478 8.478 8.530 -0.052 RESID 181 (G): N 110.059 110.059 107.077 2.982 RESID 181 (G): H 8.572 8.572 8.410 0.162 RESID 182 (S): N 115.564 115.564 117.197 -1.633 RESID 182 (S): HA 4.599 4.599 4.434 0.165 RESID 182 (S): H 8.173 8.173 7.964 0.209 RESID 183 (S): N 117.066 117.066 115.380 1.686 RESID 183 (S): H 7.819 7.819 8.756 -0.937 RESID 184 (L): N 121.954 121.954 117.768 4.186 RESID 184 (L): HA 4.362 4.362 4.736 -0.374 RESID 184 (L): H 8.104 8.104 7.898 0.206 RESID 185 (G): N 108.989 108.989 107.023 1.966 RESID 185 (G): H 7.954 7.954 7.429 0.525 RESID 186 (I): N 123.084 123.084 119.043 4.041 RESID 186 (I): HA 3.779 3.779 4.205 -0.426 RESID 186 (I): H 8.878 8.878 8.233 0.645 RESID 187 (N): N 126.999 126.999 125.969 1.030 RESID 187 (N): HA 4.396 4.396 4.801 -0.405 RESID 187 (N): H 8.575 8.575 8.774 -0.199 RESID 188 (F): N 129.819 129.819 129.048 0.771 RESID 188 (F): HA 4.591 4.591 4.509 0.082 RESID 188 (F): H 9.365 9.365 8.716 0.649 RESID 189 (L): N 119.292 119.292 120.879 -1.587 RESID 189 (L): HA 3.833 3.833 3.769 0.064 RESID 189 (L): H 8.551 8.551 7.836 0.715 RESID 191 (A): N 120.347 120.347 121.642 -1.295 RESID 191 (A): HA 4.297 4.297 3.903 0.394 RESID 191 (A): H 7.973 7.973 8.019 -0.046 RESID 192 (A): N 121.365 121.365 121.033 0.332 RESID 192 (A): HA 4.017 4.017 4.014 0.003 RESID 192 (A): H 9.258 9.258 8.559 0.699 RESID 193 (T): N 117.027 117.027 114.821 2.206 RESID 193 (T): HA 3.825 3.825 3.927 -0.102 RESID 193 (T): H 8.209 8.209 7.722 0.487 RESID 194 (H): N 120.231 120.231 120.293 -0.062 RESID 194 (H): HA 4.233 4.233 4.489 -0.256 RESID 194 (H): H 7.805 7.805 7.853 -0.048 RESID 195 (A): N 121.346 121.346 122.997 -1.651 RESID 195 (A): HA 4.180 4.180 4.020 0.160 RESID 195 (A): H 8.693 8.693 7.534 1.159 RESID 196 (L): N 114.951 114.951 117.638 -2.687 RESID 196 (L): HA 4.158 4.158 4.054 0.104 RESID 196 (L): H 8.714 8.714 8.518 0.196 RESID 197 (G): N 107.954 107.954 106.314 1.640 RESID 197 (G): H 7.540 7.540 8.156 -0.616 RESID 198 (H): N 121.996 121.996 120.732 1.264 RESID 198 (H): HA 4.809 4.809 4.350 0.459 RESID 198 (H): H 7.205 7.205 7.538 -0.333 RESID 199 (S): N 118.570 118.570 114.791 3.779 RESID 199 (S): HA 4.448 4.448 4.437 0.011 RESID 199 (S): H 7.886 7.886 7.776 0.110 RESID 200 (L): N 114.779 114.779 117.447 -2.668 RESID 200 (L): H 7.106 7.106 7.787 -0.681 RESID 201 (G): N 108.350 108.350 105.345 3.005 RESID 201 (G): H 8.213 8.213 7.618 0.595 RESID 202 (M): N 119.623 119.623 119.631 -0.008 RESID 202 (M): HA 4.484 4.484 4.361 0.123 RESID 202 (M): H 8.189 8.189 7.446 0.743 RESID 203 (G): N 109.770 109.770 106.966 2.804 RESID 203 (G): H 8.413 8.413 8.395 0.018 RESID 204 (H): N 115.793 115.793 117.515 -1.722 RESID 204 (H): HA 5.374 5.374 4.761 0.613 RESID 204 (H): H 8.383 8.383 8.490 -0.107 RESID 205 (S): N 115.497 115.497 115.138 0.359 RESID 205 (S): HA 4.721 4.721 4.844 -0.123 RESID 205 (S): H 7.223 7.223 8.723 -1.500 RESID 206 (S): N 119.268 119.268 120.174 -0.906 RESID 206 (S): HA 3.721 3.721 4.522 -0.801 RESID 206 (S): H 8.290 8.290 8.796 -0.506 RESID 207 (D): N 126.656 126.656 123.311 3.345 RESID 207 (D): H 8.541 8.541 7.470 1.071 RESID 209 (N): N 115.911 115.911 116.320 -0.409 RESID 209 (N): HA 4.616 4.616 4.429 0.187 RESID 209 (N): H 8.374 8.374 7.792 0.582 RESID 210 (A): N 124.929 124.929 122.047 2.882 RESID 210 (A): HA 4.154 4.154 4.220 -0.066 RESID 210 (A): H 8.182 8.182 7.188 0.994 RESID 211 (V): N 130.383 130.383 120.307 10.076 RESID 211 (V): HA 4.250 4.250 3.683 0.567 RESID 211 (V): H 11.554 11.554 8.442 3.112 RESID 212 (M): N 113.319 113.319 115.740 -2.421 RESID 212 (M): H 7.741 7.741 7.663 0.078 RESID 213 (Y): N 130.006 130.006 122.982 7.024 RESID 213 (Y): H 7.899 7.899 7.795 0.104 RESID 215 (T): N 104.747 104.747 109.529 -4.782 RESID 215 (T): HA 4.404 4.404 4.114 0.290 RESID 215 (T): H 6.402 6.402 7.863 -1.461 RESID 216 (Y): N 124.699 124.699 122.613 2.086 RESID 216 (Y): H 8.341 8.341 7.897 0.444 RESID 217 (G): N 116.288 116.288 111.910 4.378 RESID 217 (G): H 7.685 7.685 8.169 -0.484 RESID 218 (N): N 119.920 119.920 116.282 3.638 RESID 218 (N): HA 4.620 4.620 4.856 -0.236 RESID 218 (N): H 8.221 8.221 8.742 -0.521 RESID 219 (G): N 109.601 109.601 107.588 2.013 RESID 219 (G): H 8.072 8.072 7.788 0.284 RESID 220 (D): N 123.006 123.006 119.864 3.142 RESID 220 (D): H 8.280 8.280 8.197 0.083 RESID 222 (Q): N 116.642 116.642 121.758 -5.116 RESID 222 (Q): H 8.215 8.215 8.482 -0.267 RESID 223 (N): N 118.361 118.361 117.840 0.521 RESID 223 (N): H 7.970 7.970 8.170 -0.200 RESID 225 (K): N 122.215 122.215 123.584 -1.369 RESID 225 (K): HA 4.416 4.416 4.422 -0.006 RESID 225 (K): H 7.656 7.656 7.689 -0.033 RESID 226 (L): N 119.165 119.165 120.163 -0.998 RESID 226 (L): HA 4.088 4.088 4.540 -0.452 RESID 226 (L): H 7.984 7.984 8.231 -0.247 RESID 227 (S): N 120.520 120.520 116.163 4.357 RESID 227 (S): HA 4.676 4.676 4.503 0.173 RESID 227 (S): H 9.646 9.646 8.366 1.280 RESID 228 (Q): HA 4.674 4.674 4.262 0.412 RESID 229 (D): HA 4.374 4.374 4.313 0.061 RESID 229 (D): H 8.113 8.113 8.428 -0.315 RESID 230 (D): N 119.878 119.878 118.331 1.547 RESID 230 (D): HA 4.338 4.338 4.445 -0.107 RESID 230 (D): H 7.397 7.397 7.617 -0.220 RESID 231 (I): N 120.389 120.389 120.195 0.194 RESID 231 (I): HA 3.655 3.655 3.745 -0.090 RESID 231 (I): H 8.100 8.100 7.389 0.711 RESID 232 (K): N 119.084 119.084 120.794 -1.710 RESID 232 (K): HA 4.095 4.095 3.992 0.103 RESID 232 (K): H 8.581 8.581 8.320 0.261 RESID 233 (G): N 106.424 106.424 105.513 0.911 RESID 233 (G): H 8.061 8.061 7.604 0.457 RESID 234 (I): N 125.166 125.166 121.318 3.848 RESID 234 (I): H 8.517 8.517 7.849 0.668 RESID 235 (Q): N 122.969 122.969 119.354 3.615 RESID 235 (Q): HA 4.381 4.381 4.182 0.199 RESID 235 (Q): H 8.291 8.291 8.537 -0.246 RESID 236 (K): N 123.770 123.770 117.168 6.602 RESID 236 (K): H 8.035 8.035 8.104 -0.069 RESID 237 (L): N 116.854 116.854 116.571 0.283 RESID 237 (L): HA 3.959 3.959 4.161 -0.202 RESID 237 (L): H 6.886 6.886 7.396 -0.510 RESID 238 (Y): N 112.132 112.132 115.051 -2.919 RESID 238 (Y): HA 4.626 4.626 4.737 -0.111 RESID 238 (Y): H 7.459 7.459 7.267 0.192 RESID 239 (G): N 110.898 110.898 107.492 3.406 RESID 239 (G): H 8.442 8.442 7.518 0.924 RESID 240 (K): N 114.400 114.400 120.090 -5.690 RESID 240 (K): HA 4.804 4.804 4.284 0.520 RESID 240 (K): H 7.865 7.865 8.425 -0.560 RESID 241 (R): N 123.851 123.851 123.641 0.210 RESID 241 (R): H 7.760 7.760 8.701 -0.942 RESID 242 (S): N 135.647 135.647 119.098 16.549 RESID 242 (S): H 9.158 9.158 8.606 0.552 N HA C CA CB H RESID 4 (A): 5.615 ----- ----- ----- ----- 0.057 RESID 5 (G): 3.455 ----- ----- ----- ----- 0.688 RESID 6 (G): 0.770 ----- ----- ----- ----- 0.513 RESID 7 (M): -0.952 ----- ----- ----- ----- 0.547 RESID 8 (S): 1.132 -0.100 ----- ----- ----- 0.239 RESID 9 (E): 0.025 0.135 ----- ----- ----- -0.172 RESID 10 (L): 1.374 ----- ----- ----- ----- 0.075 RESID 11 (Q): 1.542 0.153 ----- ----- ----- -0.085 RESID 12 (W): -1.390 ----- ----- ----- ----- 0.230 RESID 13 (E): 2.390 ----- ----- ----- ----- 0.190 RESID 14 (Q): 1.493 0.129 ----- ----- ----- 0.471 RESID 15 (A): 1.749 0.365 ----- ----- ----- 0.160 RESID 16 (Q): -0.118 -0.207 ----- ----- ----- 0.572 RESID 17 (D): -0.921 0.167 ----- ----- ----- -0.249 RESID 18 (Y): 2.161 ----- ----- ----- ----- 0.267 RESID 19 (L): 1.744 1.703 ----- ----- ----- 1.472 RESID 20 (K): 7.668 0.142 ----- ----- ----- 1.457 RESID 21 (R): -0.221 -0.301 ----- ----- ----- 0.776 RESID 22 (F): -5.569 ----- ----- ----- ----- 0.506 RESID 23 (Y): 2.654 ----- ----- ----- ----- 0.309 RESID 24 (L): -3.343 0.196 ----- ----- ----- -0.370 RESID 25 (Y): 5.744 -0.633 ----- ----- ----- 0.699 RESID 26 (D): 8.100 -0.564 ----- ----- ----- -0.454 RESID 28 (E): 1.941 -0.131 ----- ----- ----- -0.218 RESID 29 (T): -0.202 -0.061 ----- ----- ----- -0.207 RESID 30 (K): 0.806 -0.040 ----- ----- ----- 0.694 RESID 32 (A): -0.850 0.248 ----- ----- ----- -0.272 RESID 33 (N): 0.218 0.257 ----- ----- ----- 0.174 RESID 34 (S): 1.574 0.070 ----- ----- ----- 0.332 RESID 35 (L): 0.926 -0.474 ----- ----- ----- -0.215 RESID 36 (E): 0.767 -0.206 ----- ----- ----- 0.092 RESID 37 (A): -1.638 -0.154 ----- ----- ----- 0.372 RESID 38 (K): 0.770 0.169 ----- ----- ----- 0.004 RESID 39 (L): 1.726 -0.260 ----- ----- ----- 0.404 RESID 40 (K): 0.443 0.683 ----- ----- ----- 0.637 RESID 41 (E): 1.946 -0.208 ----- ----- ----- 0.340 RESID 42 (M): 3.672 -0.203 ----- ----- ----- -0.426 RESID 43 (Q): 3.036 -0.313 ----- ----- ----- 0.896 RESID 44 (K): -2.501 -0.165 ----- ----- ----- 1.084 RESID 45 (F): 3.888 -0.367 ----- ----- ----- 0.223 RESID 46 (F): -2.569 0.350 ----- ----- ----- 0.352 RESID 47 (G): 3.164 ----- ----- ----- ----- 0.095 RESID 48 (L): -0.919 ----- ----- ----- ----- 0.550 RESID 49 (P): ----- -0.279 ----- ----- ----- ----- RESID 50 (I): 7.802 ----- ----- ----- ----- 1.324 RESID 51 (T): -0.734 ----- ----- ----- ----- -0.409 RESID 52 (G): -2.525 ----- ----- ----- ----- 0.593 RESID 53 (M): -3.347 -0.578 ----- ----- ----- -0.711 RESID 54 (L): -3.194 -0.756 ----- ----- ----- -0.357 RESID 55 (N): -5.989 -0.116 ----- ----- ----- -1.878 RESID 56 (S): 0.438 0.373 ----- ----- ----- -0.801 RESID 57 (R): 0.363 0.211 ----- ----- ----- -0.339 RESID 58 (V): 1.690 -0.489 ----- ----- ----- -0.361 RESID 59 (I): -1.336 0.027 ----- ----- ----- -0.136 RESID 60 (E): -0.657 ----- ----- ----- ----- -0.014 RESID 61 (I): 6.003 -0.072 ----- ----- ----- 0.180 RESID 62 (M): 2.102 -0.917 ----- ----- ----- 0.558 RESID 63 (Q): 0.586 -0.237 ----- ----- ----- -0.430 RESID 64 (K): -0.813 0.362 ----- ----- ----- 0.017 RESID 66 (R): -6.318 0.109 ----- ----- ----- 0.689 RESID 67 (C): 3.443 -0.566 ----- ----- ----- -0.651 RESID 68 (G): 7.743 ----- ----- ----- ----- 1.379 RESID 69 (V): 11.625 -0.742 ----- ----- ----- 2.071 RESID 71 (D): -6.845 -0.242 ----- ----- ----- -0.525 RESID 72 (V): -6.165 0.036 ----- ----- ----- -0.708 RESID 73 (A): -0.917 0.051 ----- ----- ----- -0.252 RESID 74 (E): -3.092 -0.374 ----- ----- ----- 0.644 RESID 75 (Y): 2.132 0.232 ----- ----- ----- -0.676 RESID 76 (S): 2.823 ----- ----- ----- ----- -0.821 RESID 77 (L): 2.019 -0.618 ----- ----- ----- 0.233 RESID 78 (F): -3.130 -0.098 ----- ----- ----- -0.881 RESID 79 (P): ----- 0.094 ----- ----- ----- ----- RESID 80 (N): -4.733 0.090 ----- ----- ----- 0.469 RESID 81 (S): ----- 0.147 ----- ----- ----- ----- RESID 83 (K): -4.493 -0.221 ----- ----- ----- -0.557 RESID 84 (W): -0.580 -0.697 ----- ----- ----- -0.506 RESID 85 (T): -3.407 0.117 ----- ----- ----- 0.289 RESID 86 (S): 2.945 -0.088 ----- ----- ----- 0.182 RESID 87 (K): 1.399 -0.416 ----- ----- ----- -0.116 RESID 88 (V): -3.454 0.015 ----- ----- ----- -0.304 RESID 89 (V): 4.023 -0.211 ----- ----- ----- -0.452 RESID 90 (T): 2.537 0.183 ----- ----- ----- -0.532 RESID 91 (Y): 3.364 0.300 ----- ----- ----- 0.208 RESID 92 (R): -1.452 -0.496 ----- ----- ----- -0.467 RESID 93 (I): 0.428 0.154 ----- ----- ----- -0.199 RESID 94 (V): -1.389 0.018 ----- ----- ----- 0.554 RESID 95 (S): -0.224 0.161 ----- ----- ----- -0.285 RESID 96 (Y): 1.916 ----- ----- ----- ----- 0.586 RESID 98 (R): 5.664 -0.000 ----- ----- ----- 0.457 RESID 99 (D): 0.359 -0.241 ----- ----- ----- 0.159 RESID 100 (L): -2.398 0.253 ----- ----- ----- -0.521 RESID 102 (H): ----- 0.308 ----- ----- ----- ----- RESID 103 (I): 1.441 0.429 ----- ----- ----- 0.315 RESID 104 (T): 7.543 -0.066 ----- ----- ----- -0.705 RESID 105 (V): 3.307 -0.341 ----- ----- ----- 0.211 RESID 106 (D): 0.193 ----- ----- ----- ----- 0.907 RESID 107 (R): 3.857 -0.168 ----- ----- ----- 0.145 RESID 108 (L): 1.774 -0.109 ----- ----- ----- 0.623 RESID 109 (V): 2.494 -0.208 ----- ----- ----- -0.087 RESID 110 (S): -3.867 0.341 ----- ----- ----- -0.361 RESID 111 (K): 0.825 -0.005 ----- ----- ----- 0.560 RESID 112 (A): 2.026 0.042 ----- ----- ----- 0.739 RESID 113 (L): -2.903 -0.157 ----- ----- ----- -0.061 RESID 114 (N): -0.657 0.073 ----- ----- ----- -0.265 RESID 115 (M): 3.082 -0.072 ----- ----- ----- 0.532 RESID 116 (W): -0.856 -0.010 ----- ----- ----- -0.611 RESID 117 (G): -1.134 ----- ----- ----- ----- 0.642 RESID 118 (K): -1.612 0.055 ----- ----- ----- 0.093 RESID 119 (E): -3.901 0.509 ----- ----- ----- -0.391 RESID 120 (I): -8.600 0.431 ----- ----- ----- -0.392 RESID 121 (P): ----- 0.402 ----- ----- ----- ----- RESID 122 (L): 1.163 0.311 ----- ----- ----- -0.653 RESID 123 (H): -2.679 0.097 ----- ----- ----- -1.056 RESID 124 (F): -1.946 0.233 ----- ----- ----- -0.333 RESID 125 (R): -0.257 -0.125 ----- ----- ----- -0.285 RESID 126 (K): 4.860 -0.463 ----- ----- ----- 0.059 RESID 127 (V): -1.390 0.437 ----- ----- ----- 0.114 RESID 128 (V): -3.458 -0.180 ----- ----- ----- 0.240 RESID 129 (W): 0.527 -0.223 ----- ----- ----- 0.358 RESID 130 (G): -1.601 ----- ----- ----- ----- -0.312 RESID 131 (T): 5.380 -0.227 ----- ----- ----- 0.007 RESID 132 (A): 3.250 0.053 ----- ----- ----- 0.179 RESID 133 (D): 2.638 -0.032 ----- ----- ----- -0.094 RESID 134 (I): 3.869 -0.430 ----- ----- ----- 0.894 RESID 135 (M): -0.278 0.293 ----- ----- ----- -1.928 RESID 136 (I): -0.231 0.693 ----- ----- ----- 0.013 RESID 137 (G): -1.126 ----- ----- ----- ----- 0.304 RESID 138 (F): -3.162 0.033 ----- ----- ----- -0.675 RESID 139 (A): -2.744 -0.078 ----- ----- ----- -0.354 RESID 140 (R): -2.086 0.509 ----- ----- ----- -0.167 RESID 141 (G): -1.710 ----- ----- ----- ----- -0.248 RESID 143 (H): 3.976 ----- ----- ----- ----- 1.318 RESID 145 (D): -4.936 0.021 ----- ----- ----- -0.983 RESID 146 (S): ----- 0.000 ----- ----- ----- -0.103 RESID 147 (Y): 6.153 0.513 ----- ----- ----- -0.566 RESID 149 (F): 1.040 ----- ----- ----- ----- -0.242 RESID 150 (D): -3.404 0.459 ----- ----- ----- -0.508 RESID 151 (G): 2.565 ----- ----- ----- ----- 0.776 RESID 152 (P): ----- -0.367 ----- ----- ----- ----- RESID 153 (G): 4.590 ----- ----- ----- ----- 2.215 RESID 154 (N): 1.802 -0.002 ----- ----- ----- 0.868 RESID 155 (T): 3.485 1.200 ----- ----- ----- 1.032 RESID 156 (L): 4.878 -0.168 ----- ----- ----- 0.163 RESID 157 (A): -3.891 0.007 ----- ----- ----- -0.015 RESID 158 (H): -4.491 -0.045 ----- ----- ----- 1.004 RESID 159 (A): -3.406 -0.146 ----- ----- ----- -2.032 RESID 160 (F): -5.819 -0.294 ----- ----- ----- -1.098 RESID 161 (A): -1.488 -0.358 ----- ----- ----- -0.424 RESID 162 (P): ----- -0.356 ----- ----- ----- ----- RESID 163 (G): -1.901 ----- ----- ----- ----- -1.395 RESID 165 (G): ----- ----- ----- ----- ----- 1.352 RESID 166 (L): ----- -0.027 ----- ----- ----- ----- RESID 167 (G): -0.068 ----- ----- ----- ----- 0.421 RESID 168 (G): 11.913 ----- ----- ----- ----- -0.469 RESID 169 (D): 1.502 ----- ----- ----- ----- 0.779 RESID 170 (A): -2.815 -0.379 ----- ----- ----- 0.200 RESID 171 (H): 1.890 0.591 ----- ----- ----- 0.583 RESID 172 (F): -3.234 ----- ----- ----- ----- -0.652 RESID 173 (D): 1.576 -1.235 ----- ----- ----- -1.191 RESID 174 (E): 5.426 ----- ----- ----- ----- 0.634 RESID 175 (D): -0.774 -0.064 ----- ----- ----- 0.403 RESID 176 (E): -2.967 ----- ----- ----- ----- -0.656 RESID 177 (R): -3.500 0.107 ----- ----- ----- -0.733 RESID 178 (W): 3.231 -0.179 ----- ----- ----- 0.150 RESID 179 (T): -2.082 0.353 ----- ----- ----- 0.663 RESID 180 (D): -2.645 -0.384 ----- ----- ----- -0.052 RESID 181 (G): 2.982 ----- ----- ----- ----- 0.162 RESID 182 (S): -1.633 0.165 ----- ----- ----- 0.209 RESID 183 (S): 1.686 ----- ----- ----- ----- -0.937 RESID 184 (L): 4.186 -0.374 ----- ----- ----- 0.206 RESID 185 (G): 1.966 ----- ----- ----- ----- 0.525 RESID 186 (I): 4.041 -0.426 ----- ----- ----- 0.645 RESID 187 (N): 1.030 -0.405 ----- ----- ----- -0.199 RESID 188 (F): 0.771 0.082 ----- ----- ----- 0.649 RESID 189 (L): -1.587 0.064 ----- ----- ----- 0.715 RESID 191 (A): -1.295 0.394 ----- ----- ----- -0.046 RESID 192 (A): 0.332 0.003 ----- ----- ----- 0.699 RESID 193 (T): 2.206 -0.102 ----- ----- ----- 0.487 RESID 194 (H): -0.062 -0.256 ----- ----- ----- -0.048 RESID 195 (A): -1.651 0.160 ----- ----- ----- 1.159 RESID 196 (L): -2.687 0.104 ----- ----- ----- 0.196 RESID 197 (G): 1.640 ----- ----- ----- ----- -0.616 RESID 198 (H): 1.264 0.459 ----- ----- ----- -0.333 RESID 199 (S): 3.779 0.011 ----- ----- ----- 0.110 RESID 200 (L): -2.668 ----- ----- ----- ----- -0.681 RESID 201 (G): 3.005 ----- ----- ----- ----- 0.595 RESID 202 (M): -0.008 0.123 ----- ----- ----- 0.743 RESID 203 (G): 2.804 ----- ----- ----- ----- 0.018 RESID 204 (H): -1.722 0.613 ----- ----- ----- -0.107 RESID 205 (S): 0.359 -0.123 ----- ----- ----- -1.500 RESID 206 (S): -0.906 -0.801 ----- ----- ----- -0.506 RESID 207 (D): 3.345 ----- ----- ----- ----- 1.071 RESID 209 (N): -0.409 0.187 ----- ----- ----- 0.582 RESID 210 (A): 2.882 -0.066 ----- ----- ----- 0.994 RESID 211 (V): 10.076 0.567 ----- ----- ----- 3.112 RESID 212 (M): -2.421 ----- ----- ----- ----- 0.078 RESID 213 (Y): 7.024 ----- ----- ----- ----- 0.104 RESID 215 (T): -4.782 0.290 ----- ----- ----- -1.461 RESID 216 (Y): 2.086 ----- ----- ----- ----- 0.444 RESID 217 (G): 4.378 ----- ----- ----- ----- -0.484 RESID 218 (N): 3.638 -0.236 ----- ----- ----- -0.521 RESID 219 (G): 2.013 ----- ----- ----- ----- 0.284 RESID 220 (D): 3.142 ----- ----- ----- ----- 0.083 RESID 222 (Q): -5.116 ----- ----- ----- ----- -0.267 RESID 223 (N): 0.521 ----- ----- ----- ----- -0.200 RESID 225 (K): -1.369 -0.006 ----- ----- ----- -0.033 RESID 226 (L): -0.998 -0.452 ----- ----- ----- -0.247 RESID 227 (S): 4.357 0.173 ----- ----- ----- 1.280 RESID 228 (Q): ----- 0.412 ----- ----- ----- ----- RESID 229 (D): ----- 0.061 ----- ----- ----- -0.315 RESID 230 (D): 1.547 -0.107 ----- ----- ----- -0.220 RESID 231 (I): 0.194 -0.090 ----- ----- ----- 0.711 RESID 232 (K): -1.710 0.103 ----- ----- ----- 0.261 RESID 233 (G): 0.911 ----- ----- ----- ----- 0.457 RESID 234 (I): 3.848 ----- ----- ----- ----- 0.668 RESID 235 (Q): 3.615 0.199 ----- ----- ----- -0.246 RESID 236 (K): 6.602 ----- ----- ----- ----- -0.069 RESID 237 (L): 0.283 -0.202 ----- ----- ----- -0.510 RESID 238 (Y): -2.919 -0.111 ----- ----- ----- 0.192 RESID 239 (G): 3.406 ----- ----- ----- ----- 0.924 RESID 240 (K): -5.690 0.520 ----- ----- ----- -0.560 RESID 241 (R): 0.210 ----- ----- ----- ----- -0.942 RESID 242 (S): 16.549 ----- ----- ----- ----- 0.552 DATA CS_STAT_INFO N RMS: 3.589 ppm Count: 212 Average Difference: -0.647 +/- 3.539 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 205 Average Difference: 0.028 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 215 Average Difference: -0.075 +/- 0.686 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 120.370 1.320 RESID 3 (E): H 8.332 8.332 8.633 -0.301 RESID 4 (A): N 124.526 124.526 119.058 5.468 RESID 4 (A): H 8.111 8.111 7.713 0.398 RESID 5 (G): N 108.229 108.229 107.170 1.059 RESID 5 (G): H 8.286 8.286 7.648 0.638 RESID 6 (G): N 108.867 108.867 108.249 0.618 RESID 6 (G): H 8.239 8.239 8.414 -0.175 RESID 7 (M): N 119.984 119.984 119.661 0.323 RESID 7 (M): H 8.044 8.044 7.312 0.732 RESID 8 (S): N 118.771 118.771 114.369 4.402 RESID 8 (S): HA 4.239 4.239 4.731 -0.492 RESID 8 (S): H 8.738 8.738 8.225 0.513 RESID 9 (E): N 122.551 122.551 120.542 2.009 RESID 9 (E): HA 4.252 4.252 4.278 -0.026 RESID 9 (E): H 8.919 8.919 9.033 -0.114 RESID 10 (L): N 120.638 120.638 119.797 0.841 RESID 10 (L): H 8.017 8.017 7.681 0.336 RESID 11 (Q): N 119.889 119.889 119.010 0.879 RESID 11 (Q): HA 4.134 4.134 3.987 0.147 RESID 11 (Q): H 7.807 7.807 8.307 -0.500 RESID 12 (W): N 120.951 120.951 120.671 0.280 RESID 12 (W): H 8.202 8.202 8.372 -0.170 RESID 13 (E): N 121.870 121.870 118.431 3.439 RESID 13 (E): H 8.436 8.436 7.723 0.713 RESID 14 (Q): N 120.646 120.646 117.863 2.783 RESID 14 (Q): HA 4.169 4.169 4.167 0.002 RESID 14 (Q): H 8.159 8.159 8.461 -0.302 RESID 15 (A): N 123.216 123.216 121.534 1.682 RESID 15 (A): HA 4.338 4.338 4.233 0.105 RESID 15 (A): H 8.355 8.355 7.309 1.046 RESID 16 (Q): N 117.766 117.766 119.468 -1.702 RESID 16 (Q): HA 3.705 3.705 4.187 -0.482 RESID 16 (Q): H 8.440 8.440 8.021 0.419 RESID 17 (D): N 120.090 120.090 120.830 -0.740 RESID 17 (D): HA 4.463 4.463 4.298 0.165 RESID 17 (D): H 7.899 7.899 8.623 -0.724 RESID 18 (Y): N 122.296 122.296 119.407 2.889 RESID 18 (Y): H 8.264 8.264 7.190 1.074 RESID 19 (L): N 117.675 117.675 119.842 -2.167 RESID 19 (L): HA 4.125 4.125 3.789 0.336 RESID 19 (L): H 8.687 8.687 8.218 0.469 RESID 20 (K): N 124.620 124.620 118.138 6.482 RESID 20 (K): HA 4.143 4.143 4.091 0.052 RESID 20 (K): H 8.790 8.790 7.706 1.084 RESID 21 (R): N 117.608 117.608 117.090 0.518 RESID 21 (R): HA 3.697 3.697 3.794 -0.097 RESID 21 (R): H 7.835 7.835 7.297 0.538 RESID 22 (F): N 112.136 112.136 115.344 -3.208 RESID 22 (F): H 8.003 8.003 6.996 1.007 RESID 23 (Y): N 116.244 116.244 116.721 -0.477 RESID 23 (Y): H 7.678 7.678 7.680 -0.002 RESID 24 (L): N 115.582 115.582 118.564 -2.982 RESID 24 (L): HA 4.135 4.135 3.991 0.144 RESID 24 (L): H 7.238 7.238 8.221 -0.983 RESID 25 (Y): N 119.996 119.996 119.566 0.430 RESID 25 (Y): HA 4.405 4.405 4.750 -0.345 RESID 25 (Y): H 7.826 7.826 7.651 0.175 RESID 26 (D): N 129.292 129.292 125.030 4.262 RESID 26 (D): HA 4.461 4.461 4.585 -0.124 RESID 26 (D): H 8.121 8.121 7.651 0.470 RESID 28 (E): N 122.115 122.115 120.700 1.415 RESID 28 (E): HA 4.281 4.281 4.300 -0.019 RESID 28 (E): H 8.262 8.262 8.090 0.172 RESID 29 (T): N 114.171 114.171 115.064 -0.893 RESID 29 (T): HA 4.222 4.222 4.045 0.177 RESID 29 (T): H 7.496 7.496 8.050 -0.554 RESID 30 (K): N 123.019 123.019 121.709 1.310 RESID 30 (K): HA 4.218 4.218 4.301 -0.083 RESID 30 (K): H 8.154 8.154 7.426 0.728 RESID 32 (A): N 126.481 126.481 126.507 -0.026 RESID 32 (A): HA 4.250 4.250 3.989 0.261 RESID 32 (A): H 8.424 8.424 8.656 -0.232 RESID 33 (N): N 116.834 116.834 115.573 1.261 RESID 33 (N): HA 4.698 4.698 4.576 0.122 RESID 33 (N): H 8.312 8.312 8.267 0.045 RESID 34 (S): N 116.960 116.960 116.253 0.707 RESID 34 (S): HA 4.522 4.522 4.231 0.291 RESID 34 (S): H 8.112 8.112 7.623 0.489 RESID 35 (L): N 125.335 125.335 123.575 1.760 RESID 35 (L): HA 3.551 3.551 4.249 -0.698 RESID 35 (L): H 8.324 8.324 7.905 0.419 RESID 36 (E): N 119.302 119.302 120.270 -0.968 RESID 36 (E): HA 3.943 3.943 3.932 0.011 RESID 36 (E): H 8.239 8.239 8.213 0.026 RESID 37 (A): N 120.683 120.683 120.410 0.273 RESID 37 (A): HA 4.047 4.047 4.106 -0.059 RESID 37 (A): H 7.898 7.898 7.355 0.543 RESID 38 (K): N 119.470 119.470 120.037 -0.567 RESID 38 (K): HA 4.333 4.333 4.102 0.231 RESID 38 (K): H 8.217 8.217 7.479 0.738 RESID 39 (L): N 122.664 122.664 118.411 4.253 RESID 39 (L): HA 3.914 3.914 4.075 -0.161 RESID 39 (L): H 8.658 8.658 8.534 0.124 RESID 40 (K): N 118.301 118.301 117.979 0.322 RESID 40 (K): HA 4.673 4.673 4.022 0.651 RESID 40 (K): H 8.221 8.221 8.064 0.157 RESID 41 (E): N 121.462 121.462 119.925 1.537 RESID 41 (E): HA 4.068 4.068 4.271 -0.203 RESID 41 (E): H 7.736 7.736 7.857 -0.121 RESID 42 (M): N 123.761 123.761 119.970 3.791 RESID 42 (M): HA 4.046 4.046 4.250 -0.204 RESID 42 (M): H 7.672 7.672 8.481 -0.809 RESID 43 (Q): N 120.035 120.035 117.637 2.398 RESID 43 (Q): HA 3.796 3.796 4.145 -0.349 RESID 43 (Q): H 8.904 8.904 7.871 1.033 RESID 44 (K): N 119.131 119.131 119.755 -0.624 RESID 44 (K): HA 4.052 4.052 4.255 -0.203 RESID 44 (K): H 8.511 8.511 7.993 0.518 RESID 45 (F): N 123.544 123.544 120.397 3.147 RESID 45 (F): HA 3.850 3.850 4.281 -0.431 RESID 45 (F): H 8.438 8.438 7.497 0.941 RESID 46 (F): N 112.789 112.789 115.121 -2.332 RESID 46 (F): HA 4.582 4.582 4.410 0.172 RESID 46 (F): H 8.273 8.273 8.597 -0.324 RESID 47 (G): N 110.408 110.408 106.949 3.459 RESID 47 (G): H 7.922 7.922 7.655 0.267 RESID 48 (L): N 121.853 121.853 122.839 -0.986 RESID 48 (L): H 8.747 8.747 7.812 0.935 RESID 49 (P): HA 4.201 4.201 4.418 -0.217 RESID 50 (I): N 127.000 127.000 121.072 5.928 RESID 50 (I): H 8.529 8.529 7.885 0.644 RESID 51 (T): N 116.519 116.519 118.474 -1.955 RESID 51 (T): H 7.980 7.980 8.605 -0.625 RESID 52 (G): N 112.725 112.725 112.932 -0.207 RESID 52 (G): H 9.483 9.483 9.465 0.018 RESID 53 (M): N 116.735 116.735 120.544 -3.809 RESID 53 (M): HA 4.044 4.044 4.717 -0.673 RESID 53 (M): H 7.969 7.969 8.153 -0.184 RESID 54 (L): N 122.602 122.602 127.989 -5.387 RESID 54 (L): HA 3.706 3.706 4.757 -1.051 RESID 54 (L): H 7.926 7.926 8.462 -0.536 RESID 55 (N): N 115.755 115.755 120.060 -4.305 RESID 55 (N): HA 4.740 4.740 5.046 -0.306 RESID 55 (N): H 6.555 6.555 7.981 -1.426 RESID 56 (S): N 121.450 121.450 116.936 4.514 RESID 56 (S): HA 4.662 4.662 4.067 0.595 RESID 56 (S): H 8.205 8.205 8.929 -0.724 RESID 57 (R): N 123.219 123.219 122.478 0.741 RESID 57 (R): HA 4.206 4.206 4.068 0.138 RESID 57 (R): H 7.883 7.883 7.721 0.162 RESID 58 (V): N 118.843 118.843 118.384 0.459 RESID 58 (V): HA 3.300 3.300 3.630 -0.330 RESID 58 (V): H 7.594 7.594 7.426 0.168 RESID 59 (I): N 119.212 119.212 119.112 0.100 RESID 59 (I): HA 3.469 3.469 3.541 -0.072 RESID 59 (I): H 7.326 7.326 7.154 0.172 RESID 60 (E): N 119.544 119.544 120.366 -0.822 RESID 60 (E): H 7.880 7.880 7.388 0.492 RESID 61 (I): N 118.812 118.812 114.295 4.517 RESID 61 (I): HA 3.442 3.442 3.719 -0.277 RESID 61 (I): H 7.217 7.217 7.948 -0.731 RESID 62 (M): N 120.202 120.202 118.518 1.684 RESID 62 (M): HA 3.419 3.419 4.088 -0.669 RESID 62 (M): H 7.820 7.820 7.196 0.624 RESID 63 (Q): N 116.274 116.274 115.776 0.498 RESID 63 (Q): HA 4.241 4.241 4.104 0.137 RESID 63 (Q): H 7.442 7.442 8.241 -0.799 RESID 64 (K): N 121.450 121.450 122.562 -1.112 RESID 64 (K): HA 4.499 4.499 4.148 0.351 RESID 64 (K): H 7.474 7.474 7.403 0.071 RESID 66 (R): N 113.173 113.173 117.701 -4.528 RESID 66 (R): HA 4.439 4.439 4.376 0.063 RESID 66 (R): H 8.151 8.151 7.451 0.700 RESID 67 (C): N 121.794 121.794 119.254 2.540 RESID 67 (C): HA 4.420 4.420 5.152 -0.732 RESID 67 (C): H 7.709 7.709 8.489 -0.780 RESID 68 (G): N 116.255 116.255 111.859 4.396 RESID 68 (G): H 9.707 9.707 8.374 1.333 RESID 69 (V): N 126.541 126.541 114.968 11.573 RESID 69 (V): HA 3.807 3.807 4.419 -0.612 RESID 69 (V): H 9.118 9.118 7.037 2.081 RESID 71 (D): N 119.114 119.114 123.340 -4.226 RESID 71 (D): HA 4.483 4.483 4.475 0.008 RESID 71 (D): H 8.067 8.067 8.073 -0.006 RESID 72 (V): N 112.988 112.988 118.183 -5.195 RESID 72 (V): HA 4.281 4.281 4.333 -0.052 RESID 72 (V): H 6.438 6.438 7.426 -0.988 RESID 73 (A): N 125.902 125.902 125.343 0.559 RESID 73 (A): HA 4.267 4.267 4.363 -0.096 RESID 73 (A): H 8.171 8.171 8.442 -0.271 RESID 74 (E): N 120.835 120.835 124.327 -3.492 RESID 74 (E): HA 4.083 4.083 4.404 -0.321 RESID 74 (E): H 8.385 8.385 7.770 0.615 RESID 75 (Y): N 121.820 121.820 119.651 2.169 RESID 75 (Y): HA 4.394 4.394 4.249 0.145 RESID 75 (Y): H 8.102 8.102 8.754 -0.652 RESID 76 (S): N 117.881 117.881 116.850 1.031 RESID 76 (S): H 7.718 7.718 8.699 -0.981 RESID 77 (L): N 123.835 123.835 123.398 0.437 RESID 77 (L): HA 4.092 4.092 4.788 -0.696 RESID 77 (L): H 8.033 8.033 7.553 0.480 RESID 78 (F): N 118.893 118.893 120.419 -1.526 RESID 78 (F): HA 4.845 4.845 5.067 -0.222 RESID 78 (F): H 7.822 7.822 8.304 -0.482 RESID 79 (P): HA 4.331 4.331 4.419 -0.088 RESID 80 (N): N 118.184 118.184 123.038 -4.854 RESID 80 (N): HA 4.680 4.680 4.624 0.056 RESID 80 (N): H 8.106 8.106 7.817 0.289 RESID 81 (S): HA 4.636 4.636 4.366 0.270 RESID 83 (K): N 114.696 114.696 118.238 -3.542 RESID 83 (K): HA 4.223 4.223 4.592 -0.369 RESID 83 (K): H 7.361 7.361 7.919 -0.558 RESID 84 (W): N 122.459 122.459 120.577 1.882 RESID 84 (W): HA 4.003 4.003 4.976 -0.973 RESID 84 (W): H 8.020 8.020 8.400 -0.380 RESID 85 (T): N 113.482 113.482 115.339 -1.857 RESID 85 (T): HA 4.586 4.586 4.186 0.400 RESID 85 (T): H 8.833 8.833 8.828 0.005 RESID 86 (S): N 117.316 117.316 114.260 3.056 RESID 86 (S): HA 4.665 4.665 4.536 0.129 RESID 86 (S): H 7.724 7.724 7.667 0.057 RESID 87 (K): N 120.411 120.411 121.305 -0.894 RESID 87 (K): HA 4.139 4.139 4.320 -0.181 RESID 87 (K): H 8.312 8.312 8.532 -0.220 RESID 88 (V): N 117.674 117.674 120.877 -3.203 RESID 88 (V): HA 4.651 4.651 4.314 0.337 RESID 88 (V): H 7.425 7.425 7.200 0.225 RESID 89 (V): N 131.493 131.493 128.686 2.807 RESID 89 (V): HA 4.141 4.141 4.392 -0.251 RESID 89 (V): H 8.574 8.574 8.839 -0.265 RESID 90 (T): N 118.245 118.245 117.317 0.928 RESID 90 (T): HA 5.627 5.627 5.662 -0.035 RESID 90 (T): H 9.021 9.021 8.956 0.065 RESID 91 (Y): N 118.267 118.267 119.403 -1.136 RESID 91 (Y): HA 5.674 5.674 5.869 -0.195 RESID 91 (Y): H 8.555 8.555 8.198 0.357 RESID 92 (R): N 120.260 120.260 120.113 0.147 RESID 92 (R): HA 4.646 4.646 4.801 -0.155 RESID 92 (R): H 8.513 8.513 8.320 0.193 RESID 93 (I): N 128.361 128.361 126.971 1.390 RESID 93 (I): HA 4.619 4.619 4.458 0.161 RESID 93 (I): H 8.878 8.878 8.956 -0.078 RESID 94 (V): N 126.374 126.374 128.321 -1.947 RESID 94 (V): HA 4.000 4.000 4.115 -0.115 RESID 94 (V): H 9.492 9.492 8.981 0.511 RESID 95 (S): N 113.303 113.303 114.369 -1.066 RESID 95 (S): HA 4.705 4.705 4.888 -0.183 RESID 95 (S): H 7.431 7.431 7.751 -0.320 RESID 96 (Y): N 117.054 117.054 118.623 -1.569 RESID 96 (Y): H 8.255 8.255 7.944 0.311 RESID 98 (R): N 128.445 128.445 123.296 5.149 RESID 98 (R): HA 4.338 4.338 4.054 0.284 RESID 98 (R): H 8.964 8.964 8.287 0.677 RESID 99 (D): N 120.412 120.412 118.769 1.643 RESID 99 (D): HA 4.335 4.335 4.606 -0.271 RESID 99 (D): H 8.695 8.695 8.552 0.143 RESID 100 (L): N 116.851 116.851 119.547 -2.696 RESID 100 (L): HA 4.933 4.933 4.786 0.147 RESID 100 (L): H 6.902 6.902 7.314 -0.411 RESID 102 (H): HA 4.167 4.167 3.608 0.559 RESID 103 (I): N 115.469 115.469 114.839 0.630 RESID 103 (I): HA 4.173 4.173 3.540 0.633 RESID 103 (I): H 8.296 8.296 8.098 0.198 RESID 104 (T): N 119.413 119.413 111.292 8.121 RESID 104 (T): HA 4.019 4.019 4.031 -0.012 RESID 104 (T): H 6.915 6.915 7.751 -0.836 RESID 105 (V): N 123.232 123.232 119.772 3.460 RESID 105 (V): HA 3.414 3.414 3.633 -0.219 RESID 105 (V): H 7.379 7.379 7.294 0.085 RESID 106 (D): N 120.160 120.160 120.000 0.160 RESID 106 (D): H 8.615 8.615 8.030 0.585 RESID 107 (R): N 121.041 121.041 117.423 3.618 RESID 107 (R): HA 4.090 4.090 4.102 -0.012 RESID 107 (R): H 8.372 8.372 8.010 0.362 RESID 108 (L): N 121.644 121.644 119.231 2.413 RESID 108 (L): HA 4.253 4.253 4.186 0.067 RESID 108 (L): H 8.768 8.768 7.651 1.117 RESID 109 (V): N 120.347 120.347 116.128 4.219 RESID 109 (V): HA 3.371 3.371 3.514 -0.143 RESID 109 (V): H 8.762 8.762 8.078 0.684 RESID 110 (S): N 112.949 112.949 118.320 -5.371 RESID 110 (S): HA 4.270 4.270 3.988 0.282 RESID 110 (S): H 7.605 7.605 7.746 -0.141 RESID 111 (K): N 122.434 122.434 121.253 1.181 RESID 111 (K): HA 4.042 4.042 3.982 0.060 RESID 111 (K): H 8.146 8.146 7.910 0.236 RESID 112 (A): N 124.099 124.099 122.208 1.891 RESID 112 (A): HA 4.077 4.077 3.935 0.142 RESID 112 (A): H 8.270 8.270 7.233 1.037 RESID 113 (L): N 116.251 116.251 118.269 -2.018 RESID 113 (L): HA 3.722 3.722 3.643 0.079 RESID 113 (L): H 8.019 8.019 7.721 0.298 RESID 114 (N): N 116.659 116.659 117.450 -0.791 RESID 114 (N): HA 4.529 4.529 4.193 0.336 RESID 114 (N): H 8.197 8.197 8.483 -0.286 RESID 115 (M): N 122.118 122.118 118.549 3.569 RESID 115 (M): HA 4.013 4.013 3.965 0.048 RESID 115 (M): H 7.918 7.918 7.308 0.610 RESID 116 (W): N 117.117 117.117 116.948 0.169 RESID 116 (W): HA 4.510 4.510 4.633 -0.123 RESID 116 (W): H 6.773 6.773 7.420 -0.647 RESID 117 (G): N 104.656 104.656 107.337 -2.681 RESID 117 (G): H 9.305 9.305 8.396 0.909 RESID 118 (K): N 118.567 118.567 118.506 0.061 RESID 118 (K): HA 4.177 4.177 4.418 -0.241 RESID 118 (K): H 7.947 7.947 7.907 0.040 RESID 119 (E): N 113.899 113.899 118.271 -4.372 RESID 119 (E): HA 4.808 4.808 4.481 0.327 RESID 119 (E): H 7.773 7.773 8.190 -0.417 RESID 120 (I): N 111.215 111.215 120.369 -9.154 RESID 120 (I): HA 5.321 5.321 4.891 0.430 RESID 120 (I): H 7.528 7.528 8.130 -0.602 RESID 121 (P): HA 4.621 4.621 4.513 0.108 RESID 122 (L): N 121.481 121.481 121.997 -0.516 RESID 122 (L): HA 4.292 4.292 4.129 0.163 RESID 122 (L): H 6.815 6.815 8.195 -1.380 RESID 123 (H): N 120.769 120.769 123.612 -2.843 RESID 123 (H): HA 4.592 4.592 4.696 -0.104 RESID 123 (H): H 7.709 7.709 8.834 -1.125 RESID 124 (F): N 120.530 120.530 124.948 -4.418 RESID 124 (F): HA 5.812 5.812 5.373 0.439 RESID 124 (F): H 8.306 8.306 8.727 -0.421 RESID 125 (R): N 123.891 123.891 126.877 -2.986 RESID 125 (R): HA 4.653 4.653 4.803 -0.150 RESID 125 (R): H 8.408 8.408 8.710 -0.302 RESID 126 (K): N 130.178 130.178 127.244 2.934 RESID 126 (K): HA 3.361 3.361 3.549 -0.188 RESID 126 (K): H 8.468 8.468 8.571 -0.103 RESID 127 (V): N 125.180 125.180 126.077 -0.897 RESID 127 (V): HA 4.508 4.508 4.182 0.326 RESID 127 (V): H 8.679 8.679 8.591 0.088 RESID 128 (V): N 117.584 117.584 118.565 -0.981 RESID 128 (V): HA 4.286 4.286 4.246 0.040 RESID 128 (V): H 8.469 8.469 8.330 0.139 RESID 129 (W): N 119.805 119.805 118.551 1.254 RESID 129 (W): HA 4.686 4.686 4.712 -0.026 RESID 129 (W): H 7.447 7.447 7.602 -0.155 RESID 130 (G): N 109.844 109.844 111.535 -1.691 RESID 130 (G): H 8.072 8.072 8.234 -0.162 RESID 131 (T): N 116.125 116.125 110.406 5.719 RESID 131 (T): HA 4.123 4.123 4.323 -0.200 RESID 131 (T): H 8.196 8.196 8.304 -0.108 RESID 132 (A): N 129.613 129.613 125.133 4.480 RESID 132 (A): HA 4.511 4.511 4.495 0.016 RESID 132 (A): H 7.919 7.919 8.263 -0.344 RESID 133 (D): N 123.004 123.004 120.626 2.378 RESID 133 (D): HA 4.442 4.442 4.634 -0.192 RESID 133 (D): H 8.248 8.248 8.503 -0.255 RESID 134 (I): N 125.478 125.478 120.998 4.480 RESID 134 (I): HA 4.093 4.093 4.572 -0.479 RESID 134 (I): H 8.804 8.804 7.652 1.152 RESID 135 (M): N 127.471 127.471 126.851 0.620 RESID 135 (M): HA 5.194 5.194 5.137 0.057 RESID 135 (M): H 7.437 7.437 8.936 -1.499 RESID 136 (I): N 125.040 125.040 124.167 0.873 RESID 136 (I): HA 5.577 5.577 5.111 0.466 RESID 136 (I): H 9.085 9.085 8.910 0.175 RESID 137 (G): N 112.059 112.059 113.670 -1.611 RESID 137 (G): H 8.568 8.568 8.448 0.120 RESID 138 (F): N 119.447 119.447 121.788 -2.341 RESID 138 (F): HA 5.454 5.454 5.396 0.058 RESID 138 (F): H 7.861 7.861 8.837 -0.976 RESID 139 (A): N 123.657 123.657 127.136 -3.479 RESID 139 (A): HA 4.735 4.735 4.784 -0.049 RESID 139 (A): H 8.939 8.939 8.884 0.055 RESID 140 (R): N 118.688 118.688 118.586 0.102 RESID 140 (R): HA 5.074 5.074 4.753 0.321 RESID 140 (R): H 8.563 8.563 8.537 0.026 RESID 141 (G): N 108.964 108.964 107.418 1.546 RESID 141 (G): H 9.018 9.018 9.166 -0.148 RESID 143 (H): N 120.218 120.218 117.609 2.609 RESID 143 (H): H 8.998 8.998 7.857 1.141 RESID 145 (D): N 117.684 117.684 121.958 -4.274 RESID 145 (D): HA 4.700 4.700 4.824 -0.124 RESID 145 (D): H 7.088 7.088 7.967 -0.879 RESID 146 (S): HA 4.140 4.140 4.314 -0.174 RESID 146 (S): H 8.220 8.220 8.427 -0.207 RESID 147 (Y): N 120.867 120.867 117.433 3.434 RESID 147 (Y): HA 4.788 4.788 4.269 0.519 RESID 147 (Y): H 7.459 7.459 8.091 -0.632 RESID 149 (F): N 120.630 120.630 119.303 1.327 RESID 149 (F): H 8.018 8.018 8.465 -0.447 RESID 150 (D): N 115.626 115.626 117.476 -1.850 RESID 150 (D): HA 4.843 4.843 4.016 0.827 RESID 150 (D): H 7.543 7.543 7.644 -0.101 RESID 151 (G): N 110.700 110.700 110.081 0.619 RESID 151 (G): H 9.074 9.074 8.386 0.688 RESID 152 (P): HA 4.026 4.026 4.363 -0.337 RESID 153 (G): N 118.786 118.786 113.756 5.030 RESID 153 (G): H 11.385 11.385 8.933 2.452 RESID 154 (N): N 120.613 120.613 119.448 1.165 RESID 154 (N): HA 4.198 4.198 4.261 -0.063 RESID 154 (N): H 9.225 9.225 8.357 0.868 RESID 155 (T): N 118.700 118.700 114.520 4.180 RESID 155 (T): HA 5.542 5.542 4.308 1.234 RESID 155 (T): H 9.519 9.519 8.117 1.402 RESID 156 (L): N 122.765 122.765 119.491 3.274 RESID 156 (L): HA 4.942 4.942 5.064 -0.122 RESID 156 (L): H 8.500 8.500 8.194 0.306 RESID 157 (A): N 115.545 115.545 119.119 -3.574 RESID 157 (A): HA 5.007 5.007 4.812 0.195 RESID 157 (A): H 7.545 7.545 7.459 0.086 RESID 158 (H): N 111.868 111.868 116.322 -4.454 RESID 158 (H): HA 4.617 4.617 4.802 -0.185 RESID 158 (H): H 8.774 8.774 8.863 -0.089 RESID 159 (A): N 118.565 118.565 124.383 -5.818 RESID 159 (A): HA 4.657 4.657 4.946 -0.289 RESID 159 (A): H 6.114 6.114 8.143 -2.029 RESID 160 (F): N 118.042 118.042 122.962 -4.920 RESID 160 (F): HA 4.481 4.481 4.809 -0.328 RESID 160 (F): H 7.897 7.897 9.030 -1.133 RESID 161 (A): N 123.548 123.548 126.075 -2.527 RESID 161 (A): HA 4.483 4.483 4.702 -0.219 RESID 161 (A): H 8.089 8.089 8.506 -0.417 RESID 162 (P): HA 2.871 2.871 3.397 -0.526 RESID 163 (G): N 107.255 107.255 109.369 -2.114 RESID 163 (G): H 5.992 5.992 7.470 -1.478 RESID 165 (G): H 9.149 9.149 8.071 1.078 RESID 166 (L): HA 4.153 4.153 4.125 0.028 RESID 167 (G): N 103.338 103.338 102.754 0.584 RESID 167 (G): H 7.774 7.774 7.521 0.253 RESID 168 (G): N 121.031 121.031 106.695 14.336 RESID 168 (G): H 7.685 7.685 8.062 -0.377 RESID 169 (D): N 123.703 123.703 122.425 1.278 RESID 169 (D): H 8.578 8.578 7.761 0.817 RESID 170 (A): N 119.569 119.569 121.180 -1.611 RESID 170 (A): HA 4.704 4.704 5.335 -0.631 RESID 170 (A): H 8.371 8.371 8.787 -0.416 RESID 171 (H): N 120.286 120.286 119.871 0.415 RESID 171 (H): HA 5.730 5.730 5.161 0.569 RESID 171 (H): H 8.513 8.513 8.517 -0.004 RESID 172 (F): N 120.919 120.919 122.586 -1.667 RESID 172 (F): H 8.457 8.457 8.869 -0.412 RESID 173 (D): N 123.993 123.993 121.984 2.009 RESID 173 (D): HA 3.896 3.896 5.096 -1.200 RESID 173 (D): H 7.915 7.915 8.919 -1.004 RESID 174 (E): N 132.684 132.684 127.154 5.530 RESID 174 (E): H 9.461 9.461 8.637 0.824 RESID 175 (D): N 117.313 117.313 119.431 -2.118 RESID 175 (D): HA 4.797 4.797 4.698 0.099 RESID 175 (D): H 8.756 8.756 8.176 0.580 RESID 176 (E): N 116.511 116.511 118.593 -2.082 RESID 176 (E): H 7.154 7.154 7.743 -0.589 RESID 177 (R): N 121.920 121.920 125.059 -3.139 RESID 177 (R): HA 4.625 4.625 4.485 0.140 RESID 177 (R): H 7.555 7.555 8.244 -0.689 RESID 178 (W): N 129.182 129.182 125.115 4.067 RESID 178 (W): HA 5.113 5.113 5.488 -0.375 RESID 178 (W): H 8.788 8.788 8.675 0.113 RESID 179 (T): N 112.874 112.874 113.781 -0.907 RESID 179 (T): HA 5.015 5.015 4.773 0.242 RESID 179 (T): H 8.946 8.946 8.568 0.378 RESID 180 (D): N 121.969 121.969 122.354 -0.385 RESID 180 (D): HA 4.422 4.422 4.793 -0.371 RESID 180 (D): H 8.478 8.478 8.489 -0.011 RESID 181 (G): N 110.059 110.059 107.161 2.898 RESID 181 (G): H 8.572 8.572 8.114 0.458 RESID 182 (S): N 115.564 115.564 116.339 -0.775 RESID 182 (S): HA 4.599 4.599 4.528 0.071 RESID 182 (S): H 8.173 8.173 8.129 0.044 RESID 183 (S): N 117.066 117.066 113.566 3.500 RESID 183 (S): H 7.819 7.819 8.267 -0.448 RESID 184 (L): N 121.954 121.954 121.338 0.616 RESID 184 (L): HA 4.362 4.362 4.445 -0.083 RESID 184 (L): H 8.104 8.104 7.933 0.171 RESID 185 (G): N 108.989 108.989 105.161 3.828 RESID 185 (G): H 7.954 7.954 7.419 0.535 RESID 186 (I): N 123.084 123.084 120.825 2.259 RESID 186 (I): HA 3.779 3.779 4.092 -0.313 RESID 186 (I): H 8.878 8.878 8.277 0.601 RESID 187 (N): N 126.999 126.999 124.989 2.010 RESID 187 (N): HA 4.396 4.396 4.715 -0.319 RESID 187 (N): H 8.575 8.575 8.728 -0.153 RESID 188 (F): N 129.819 129.819 128.967 0.852 RESID 188 (F): HA 4.591 4.591 4.603 -0.012 RESID 188 (F): H 9.365 9.365 8.259 1.106 RESID 189 (L): N 119.292 119.292 121.906 -2.614 RESID 189 (L): HA 3.833 3.833 3.874 -0.041 RESID 189 (L): H 8.551 8.551 8.030 0.521 RESID 191 (A): N 120.347 120.347 122.634 -2.287 RESID 191 (A): HA 4.297 4.297 4.230 0.067 RESID 191 (A): H 7.973 7.973 7.836 0.137 RESID 192 (A): N 121.365 121.365 120.698 0.667 RESID 192 (A): HA 4.017 4.017 4.051 -0.034 RESID 192 (A): H 9.258 9.258 8.459 0.799 RESID 193 (T): N 117.027 117.027 114.824 2.203 RESID 193 (T): HA 3.825 3.825 3.899 -0.074 RESID 193 (T): H 8.209 8.209 7.620 0.589 RESID 194 (H): N 120.231 120.231 119.592 0.639 RESID 194 (H): HA 4.233 4.233 4.556 -0.323 RESID 194 (H): H 7.805 7.805 8.425 -0.620 RESID 195 (A): N 121.346 121.346 122.221 -0.875 RESID 195 (A): HA 4.180 4.180 4.138 0.042 RESID 195 (A): H 8.693 8.693 7.837 0.856 RESID 196 (L): N 114.951 114.951 115.006 -0.055 RESID 196 (L): HA 4.158 4.158 4.463 -0.305 RESID 196 (L): H 8.714 8.714 8.088 0.626 RESID 197 (G): N 107.954 107.954 106.405 1.549 RESID 197 (G): H 7.540 7.540 7.934 -0.394 RESID 198 (H): N 121.996 121.996 121.344 0.652 RESID 198 (H): HA 4.809 4.809 4.698 0.111 RESID 198 (H): H 7.205 7.205 7.813 -0.608 RESID 199 (S): N 118.570 118.570 116.459 2.111 RESID 199 (S): HA 4.448 4.448 4.503 -0.055 RESID 199 (S): H 7.886 7.886 7.870 0.016 RESID 200 (L): N 114.779 114.779 117.103 -2.324 RESID 200 (L): H 7.106 7.106 7.328 -0.222 RESID 201 (G): N 108.350 108.350 105.737 2.613 RESID 201 (G): H 8.213 8.213 7.806 0.407 RESID 202 (M): N 119.623 119.623 120.236 -0.613 RESID 202 (M): HA 4.484 4.484 4.543 -0.059 RESID 202 (M): H 8.189 8.189 7.892 0.297 RESID 203 (G): N 109.770 109.770 108.009 1.761 RESID 203 (G): H 8.413 8.413 8.295 0.118 RESID 204 (H): N 115.793 115.793 117.525 -1.732 RESID 204 (H): HA 5.374 5.374 4.835 0.539 RESID 204 (H): H 8.383 8.383 8.468 -0.085 RESID 205 (S): N 115.497 115.497 114.170 1.327 RESID 205 (S): HA 4.721 4.721 4.758 -0.037 RESID 205 (S): H 7.223 7.223 8.627 -1.404 RESID 206 (S): N 119.268 119.268 116.831 2.437 RESID 206 (S): HA 3.721 3.721 4.740 -1.019 RESID 206 (S): H 8.290 8.290 8.644 -0.354 RESID 207 (D): N 126.656 126.656 122.750 3.906 RESID 207 (D): H 8.541 8.541 7.641 0.900 RESID 209 (N): N 115.911 115.911 115.808 0.103 RESID 209 (N): HA 4.616 4.616 4.495 0.121 RESID 209 (N): H 8.374 8.374 7.644 0.730 RESID 210 (A): N 124.929 124.929 122.836 2.093 RESID 210 (A): HA 4.154 4.154 4.344 -0.190 RESID 210 (A): H 8.182 8.182 7.106 1.076 RESID 211 (V): N 130.383 130.383 122.927 7.456 RESID 211 (V): HA 4.250 4.250 3.741 0.509 RESID 211 (V): H 11.554 11.554 8.829 2.725 RESID 212 (M): N 113.319 113.319 115.190 -1.871 RESID 212 (M): H 7.741 7.741 7.742 -0.001 RESID 213 (Y): N 130.006 130.006 121.985 8.021 RESID 213 (Y): H 7.899 7.899 7.309 0.590 RESID 215 (T): N 104.747 104.747 111.181 -6.434 RESID 215 (T): HA 4.404 4.404 4.282 0.122 RESID 215 (T): H 6.402 6.402 7.941 -1.539 RESID 216 (Y): N 124.699 124.699 121.915 2.784 RESID 216 (Y): H 8.341 8.341 7.832 0.509 RESID 217 (G): N 116.288 116.288 110.935 5.353 RESID 217 (G): H 7.685 7.685 7.750 -0.065 RESID 218 (N): N 119.920 119.920 117.854 2.066 RESID 218 (N): HA 4.620 4.620 4.710 -0.090 RESID 218 (N): H 8.221 8.221 8.655 -0.434 RESID 219 (G): N 109.601 109.601 107.041 2.560 RESID 219 (G): H 8.072 8.072 8.026 0.046 RESID 220 (D): N 123.006 123.006 120.752 2.254 RESID 220 (D): H 8.280 8.280 8.287 -0.007 RESID 222 (Q): N 116.642 116.642 120.841 -4.199 RESID 222 (Q): H 8.215 8.215 8.624 -0.409 RESID 223 (N): N 118.361 118.361 117.464 0.897 RESID 223 (N): H 7.970 7.970 8.284 -0.314 RESID 225 (K): N 122.215 122.215 126.107 -3.892 RESID 225 (K): HA 4.416 4.416 4.788 -0.372 RESID 225 (K): H 7.656 7.656 8.024 -0.368 RESID 226 (L): N 119.165 119.165 118.913 0.252 RESID 226 (L): HA 4.088 4.088 4.743 -0.655 RESID 226 (L): H 7.984 7.984 8.216 -0.232 RESID 227 (S): N 120.520 120.520 114.833 5.687 RESID 227 (S): HA 4.676 4.676 4.510 0.166 RESID 227 (S): H 9.646 9.646 8.524 1.122 RESID 228 (Q): HA 4.674 4.674 4.321 0.353 RESID 229 (D): HA 4.374 4.374 4.484 -0.110 RESID 229 (D): H 8.113 8.113 8.267 -0.154 RESID 230 (D): N 119.878 119.878 120.735 -0.857 RESID 230 (D): HA 4.338 4.338 4.487 -0.149 RESID 230 (D): H 7.397 7.397 7.867 -0.470 RESID 231 (I): N 120.389 120.389 118.520 1.869 RESID 231 (I): HA 3.655 3.655 3.813 -0.158 RESID 231 (I): H 8.100 8.100 7.628 0.472 RESID 232 (K): N 119.084 119.084 121.196 -2.112 RESID 232 (K): HA 4.095 4.095 4.084 0.011 RESID 232 (K): H 8.581 8.581 7.645 0.936 RESID 233 (G): N 106.424 106.424 106.500 -0.076 RESID 233 (G): H 8.061 8.061 7.610 0.451 RESID 234 (I): N 125.166 125.166 120.813 4.353 RESID 234 (I): H 8.517 8.517 7.452 1.065 RESID 235 (Q): N 122.969 122.969 119.984 2.985 RESID 235 (Q): HA 4.381 4.381 4.144 0.237 RESID 235 (Q): H 8.291 8.291 8.301 -0.010 RESID 236 (K): N 123.770 123.770 117.371 6.399 RESID 236 (K): H 8.035 8.035 7.768 0.267 RESID 237 (L): N 116.854 116.854 118.964 -2.110 RESID 237 (L): HA 3.959 3.959 3.979 -0.020 RESID 237 (L): H 6.886 6.886 7.483 -0.597 RESID 238 (Y): N 112.132 112.132 115.217 -3.085 RESID 238 (Y): HA 4.626 4.626 4.613 0.013 RESID 238 (Y): H 7.459 7.459 7.271 0.188 RESID 239 (G): N 110.898 110.898 106.808 4.090 RESID 239 (G): H 8.442 8.442 7.621 0.821 RESID 240 (K): N 114.400 114.400 120.118 -5.718 RESID 240 (K): HA 4.804 4.804 4.516 0.288 RESID 240 (K): H 7.865 7.865 8.384 -0.519 RESID 241 (R): N 123.851 123.851 123.270 0.581 RESID 241 (R): H 7.760 7.760 8.560 -0.800 RESID 242 (S): N 135.647 135.647 113.872 21.775 RESID 242 (S): H 9.158 9.158 8.442 0.716 N HA C CA CB H RESID 4 (A): 5.468 ----- ----- ----- ----- 0.398 RESID 5 (G): 1.059 ----- ----- ----- ----- 0.638 RESID 6 (G): 0.618 ----- ----- ----- ----- -0.175 RESID 7 (M): 0.323 ----- ----- ----- ----- 0.732 RESID 8 (S): 4.402 -0.492 ----- ----- ----- 0.513 RESID 9 (E): 2.009 -0.026 ----- ----- ----- -0.114 RESID 10 (L): 0.841 ----- ----- ----- ----- 0.336 RESID 11 (Q): 0.879 0.147 ----- ----- ----- -0.500 RESID 12 (W): 0.280 ----- ----- ----- ----- -0.170 RESID 13 (E): 3.439 ----- ----- ----- ----- 0.713 RESID 14 (Q): 2.783 0.002 ----- ----- ----- -0.302 RESID 15 (A): 1.682 0.105 ----- ----- ----- 1.046 RESID 16 (Q): -1.702 -0.482 ----- ----- ----- 0.419 RESID 17 (D): -0.740 0.165 ----- ----- ----- -0.724 RESID 18 (Y): 2.889 ----- ----- ----- ----- 1.074 RESID 19 (L): -2.167 0.336 ----- ----- ----- 0.469 RESID 20 (K): 6.482 0.052 ----- ----- ----- 1.084 RESID 21 (R): 0.518 -0.097 ----- ----- ----- 0.538 RESID 22 (F): -3.208 ----- ----- ----- ----- 1.007 RESID 23 (Y): -0.477 ----- ----- ----- ----- -0.002 RESID 24 (L): -2.982 0.144 ----- ----- ----- -0.983 RESID 25 (Y): 0.430 -0.345 ----- ----- ----- 0.175 RESID 26 (D): 4.262 -0.124 ----- ----- ----- 0.470 RESID 28 (E): 1.415 -0.019 ----- ----- ----- 0.172 RESID 29 (T): -0.893 0.177 ----- ----- ----- -0.554 RESID 30 (K): 1.310 -0.083 ----- ----- ----- 0.728 RESID 32 (A): -0.026 0.261 ----- ----- ----- -0.232 RESID 33 (N): 1.261 0.122 ----- ----- ----- 0.045 RESID 34 (S): 0.707 0.291 ----- ----- ----- 0.489 RESID 35 (L): 1.760 -0.698 ----- ----- ----- 0.419 RESID 36 (E): -0.968 0.011 ----- ----- ----- 0.026 RESID 37 (A): 0.273 -0.059 ----- ----- ----- 0.543 RESID 38 (K): -0.567 0.231 ----- ----- ----- 0.738 RESID 39 (L): 4.253 -0.161 ----- ----- ----- 0.124 RESID 40 (K): 0.322 0.651 ----- ----- ----- 0.157 RESID 41 (E): 1.537 -0.203 ----- ----- ----- -0.121 RESID 42 (M): 3.791 -0.204 ----- ----- ----- -0.809 RESID 43 (Q): 2.398 -0.349 ----- ----- ----- 1.033 RESID 44 (K): -0.624 -0.203 ----- ----- ----- 0.518 RESID 45 (F): 3.147 -0.431 ----- ----- ----- 0.941 RESID 46 (F): -2.332 0.172 ----- ----- ----- -0.324 RESID 47 (G): 3.459 ----- ----- ----- ----- 0.267 RESID 48 (L): -0.986 ----- ----- ----- ----- 0.935 RESID 49 (P): ----- -0.217 ----- ----- ----- ----- RESID 50 (I): 5.928 ----- ----- ----- ----- 0.644 RESID 51 (T): -1.955 ----- ----- ----- ----- -0.625 RESID 52 (G): -0.207 ----- ----- ----- ----- 0.018 RESID 53 (M): -3.809 -0.673 ----- ----- ----- -0.184 RESID 54 (L): -5.387 -1.051 ----- ----- ----- -0.536 RESID 55 (N): -4.305 -0.306 ----- ----- ----- -1.426 RESID 56 (S): 4.514 0.595 ----- ----- ----- -0.724 RESID 57 (R): 0.741 0.138 ----- ----- ----- 0.162 RESID 58 (V): 0.459 -0.330 ----- ----- ----- 0.168 RESID 59 (I): 0.100 -0.072 ----- ----- ----- 0.172 RESID 60 (E): -0.822 ----- ----- ----- ----- 0.492 RESID 61 (I): 4.517 -0.277 ----- ----- ----- -0.731 RESID 62 (M): 1.684 -0.669 ----- ----- ----- 0.624 RESID 63 (Q): 0.498 0.137 ----- ----- ----- -0.799 RESID 64 (K): -1.112 0.351 ----- ----- ----- 0.071 RESID 66 (R): -4.528 0.063 ----- ----- ----- 0.700 RESID 67 (C): 2.540 -0.732 ----- ----- ----- -0.780 RESID 68 (G): 4.396 ----- ----- ----- ----- 1.333 RESID 69 (V): 11.573 -0.612 ----- ----- ----- 2.081 RESID 71 (D): -4.226 0.008 ----- ----- ----- -0.006 RESID 72 (V): -5.195 -0.052 ----- ----- ----- -0.988 RESID 73 (A): 0.559 -0.096 ----- ----- ----- -0.271 RESID 74 (E): -3.492 -0.321 ----- ----- ----- 0.615 RESID 75 (Y): 2.169 0.145 ----- ----- ----- -0.652 RESID 76 (S): 1.031 ----- ----- ----- ----- -0.981 RESID 77 (L): 0.437 -0.696 ----- ----- ----- 0.480 RESID 78 (F): -1.526 -0.222 ----- ----- ----- -0.482 RESID 79 (P): ----- -0.088 ----- ----- ----- ----- RESID 80 (N): -4.854 0.056 ----- ----- ----- 0.289 RESID 81 (S): ----- 0.270 ----- ----- ----- ----- RESID 83 (K): -3.542 -0.369 ----- ----- ----- -0.558 RESID 84 (W): 1.882 -0.973 ----- ----- ----- -0.380 RESID 85 (T): -1.857 0.400 ----- ----- ----- 0.005 RESID 86 (S): 3.056 0.129 ----- ----- ----- 0.057 RESID 87 (K): -0.894 -0.181 ----- ----- ----- -0.220 RESID 88 (V): -3.203 0.337 ----- ----- ----- 0.225 RESID 89 (V): 2.807 -0.251 ----- ----- ----- -0.265 RESID 90 (T): 0.928 -0.035 ----- ----- ----- 0.065 RESID 91 (Y): -1.136 -0.195 ----- ----- ----- 0.357 RESID 92 (R): 0.147 -0.155 ----- ----- ----- 0.193 RESID 93 (I): 1.390 0.161 ----- ----- ----- -0.078 RESID 94 (V): -1.947 -0.115 ----- ----- ----- 0.511 RESID 95 (S): -1.066 -0.183 ----- ----- ----- -0.320 RESID 96 (Y): -1.569 ----- ----- ----- ----- 0.311 RESID 98 (R): 5.149 0.284 ----- ----- ----- 0.677 RESID 99 (D): 1.643 -0.271 ----- ----- ----- 0.143 RESID 100 (L): -2.696 0.147 ----- ----- ----- -0.411 RESID 102 (H): ----- 0.559 ----- ----- ----- ----- RESID 103 (I): 0.630 0.633 ----- ----- ----- 0.198 RESID 104 (T): 8.121 -0.012 ----- ----- ----- -0.836 RESID 105 (V): 3.460 -0.219 ----- ----- ----- 0.085 RESID 106 (D): 0.160 ----- ----- ----- ----- 0.585 RESID 107 (R): 3.618 -0.012 ----- ----- ----- 0.362 RESID 108 (L): 2.413 0.067 ----- ----- ----- 1.117 RESID 109 (V): 4.219 -0.143 ----- ----- ----- 0.684 RESID 110 (S): -5.371 0.282 ----- ----- ----- -0.141 RESID 111 (K): 1.181 0.060 ----- ----- ----- 0.236 RESID 112 (A): 1.891 0.142 ----- ----- ----- 1.037 RESID 113 (L): -2.018 0.079 ----- ----- ----- 0.298 RESID 114 (N): -0.791 0.336 ----- ----- ----- -0.286 RESID 115 (M): 3.569 0.048 ----- ----- ----- 0.610 RESID 116 (W): 0.169 -0.123 ----- ----- ----- -0.647 RESID 117 (G): -2.681 ----- ----- ----- ----- 0.909 RESID 118 (K): 0.061 -0.241 ----- ----- ----- 0.040 RESID 119 (E): -4.372 0.327 ----- ----- ----- -0.417 RESID 120 (I): -9.154 0.430 ----- ----- ----- -0.602 RESID 121 (P): ----- 0.108 ----- ----- ----- ----- RESID 122 (L): -0.516 0.163 ----- ----- ----- -1.380 RESID 123 (H): -2.843 -0.104 ----- ----- ----- -1.125 RESID 124 (F): -4.418 0.439 ----- ----- ----- -0.421 RESID 125 (R): -2.986 -0.150 ----- ----- ----- -0.302 RESID 126 (K): 2.934 -0.188 ----- ----- ----- -0.103 RESID 127 (V): -0.897 0.326 ----- ----- ----- 0.088 RESID 128 (V): -0.981 0.040 ----- ----- ----- 0.139 RESID 129 (W): 1.254 -0.026 ----- ----- ----- -0.155 RESID 130 (G): -1.691 ----- ----- ----- ----- -0.162 RESID 131 (T): 5.719 -0.200 ----- ----- ----- -0.108 RESID 132 (A): 4.480 0.016 ----- ----- ----- -0.344 RESID 133 (D): 2.378 -0.192 ----- ----- ----- -0.255 RESID 134 (I): 4.480 -0.479 ----- ----- ----- 1.152 RESID 135 (M): 0.620 0.057 ----- ----- ----- -1.499 RESID 136 (I): 0.873 0.466 ----- ----- ----- 0.175 RESID 137 (G): -1.611 ----- ----- ----- ----- 0.120 RESID 138 (F): -2.341 0.058 ----- ----- ----- -0.976 RESID 139 (A): -3.479 -0.049 ----- ----- ----- 0.055 RESID 140 (R): 0.102 0.321 ----- ----- ----- 0.026 RESID 141 (G): 1.546 ----- ----- ----- ----- -0.148 RESID 143 (H): 2.609 ----- ----- ----- ----- 1.141 RESID 145 (D): -4.274 -0.124 ----- ----- ----- -0.879 RESID 146 (S): ----- -0.174 ----- ----- ----- -0.207 RESID 147 (Y): 3.434 0.519 ----- ----- ----- -0.632 RESID 149 (F): 1.327 ----- ----- ----- ----- -0.447 RESID 150 (D): -1.850 0.827 ----- ----- ----- -0.101 RESID 151 (G): 0.619 ----- ----- ----- ----- 0.688 RESID 152 (P): ----- -0.337 ----- ----- ----- ----- RESID 153 (G): 5.030 ----- ----- ----- ----- 2.452 RESID 154 (N): 1.165 -0.063 ----- ----- ----- 0.868 RESID 155 (T): 4.180 1.234 ----- ----- ----- 1.402 RESID 156 (L): 3.274 -0.122 ----- ----- ----- 0.306 RESID 157 (A): -3.574 0.195 ----- ----- ----- 0.086 RESID 158 (H): -4.454 -0.185 ----- ----- ----- -0.089 RESID 159 (A): -5.818 -0.289 ----- ----- ----- -2.029 RESID 160 (F): -4.920 -0.328 ----- ----- ----- -1.133 RESID 161 (A): -2.527 -0.219 ----- ----- ----- -0.417 RESID 162 (P): ----- -0.526 ----- ----- ----- ----- RESID 163 (G): -2.114 ----- ----- ----- ----- -1.478 RESID 165 (G): ----- ----- ----- ----- ----- 1.078 RESID 166 (L): ----- 0.028 ----- ----- ----- ----- RESID 167 (G): 0.584 ----- ----- ----- ----- 0.253 RESID 168 (G): 14.336 ----- ----- ----- ----- -0.377 RESID 169 (D): 1.278 ----- ----- ----- ----- 0.817 RESID 170 (A): -1.611 -0.631 ----- ----- ----- -0.416 RESID 171 (H): 0.415 0.569 ----- ----- ----- -0.004 RESID 172 (F): -1.667 ----- ----- ----- ----- -0.412 RESID 173 (D): 2.009 -1.200 ----- ----- ----- -1.004 RESID 174 (E): 5.530 ----- ----- ----- ----- 0.824 RESID 175 (D): -2.118 0.099 ----- ----- ----- 0.580 RESID 176 (E): -2.082 ----- ----- ----- ----- -0.589 RESID 177 (R): -3.139 0.140 ----- ----- ----- -0.689 RESID 178 (W): 4.067 -0.375 ----- ----- ----- 0.113 RESID 179 (T): -0.907 0.242 ----- ----- ----- 0.378 RESID 180 (D): -0.385 -0.371 ----- ----- ----- -0.011 RESID 181 (G): 2.898 ----- ----- ----- ----- 0.458 RESID 182 (S): -0.775 0.071 ----- ----- ----- 0.044 RESID 183 (S): 3.500 ----- ----- ----- ----- -0.448 RESID 184 (L): 0.616 -0.083 ----- ----- ----- 0.171 RESID 185 (G): 3.828 ----- ----- ----- ----- 0.535 RESID 186 (I): 2.259 -0.313 ----- ----- ----- 0.601 RESID 187 (N): 2.010 -0.319 ----- ----- ----- -0.153 RESID 188 (F): 0.852 -0.012 ----- ----- ----- 1.106 RESID 189 (L): -2.614 -0.041 ----- ----- ----- 0.521 RESID 191 (A): -2.287 0.067 ----- ----- ----- 0.137 RESID 192 (A): 0.667 -0.034 ----- ----- ----- 0.799 RESID 193 (T): 2.203 -0.074 ----- ----- ----- 0.589 RESID 194 (H): 0.639 -0.323 ----- ----- ----- -0.620 RESID 195 (A): -0.875 0.042 ----- ----- ----- 0.856 RESID 196 (L): -0.055 -0.305 ----- ----- ----- 0.626 RESID 197 (G): 1.549 ----- ----- ----- ----- -0.394 RESID 198 (H): 0.652 0.111 ----- ----- ----- -0.608 RESID 199 (S): 2.111 -0.055 ----- ----- ----- 0.016 RESID 200 (L): -2.324 ----- ----- ----- ----- -0.222 RESID 201 (G): 2.613 ----- ----- ----- ----- 0.407 RESID 202 (M): -0.613 -0.059 ----- ----- ----- 0.297 RESID 203 (G): 1.761 ----- ----- ----- ----- 0.118 RESID 204 (H): -1.732 0.539 ----- ----- ----- -0.085 RESID 205 (S): 1.327 -0.037 ----- ----- ----- -1.404 RESID 206 (S): 2.437 -1.019 ----- ----- ----- -0.354 RESID 207 (D): 3.906 ----- ----- ----- ----- 0.900 RESID 209 (N): 0.103 0.121 ----- ----- ----- 0.730 RESID 210 (A): 2.093 -0.190 ----- ----- ----- 1.076 RESID 211 (V): 7.456 0.509 ----- ----- ----- 2.725 RESID 212 (M): -1.871 ----- ----- ----- ----- -0.001 RESID 213 (Y): 8.021 ----- ----- ----- ----- 0.590 RESID 215 (T): -6.434 0.122 ----- ----- ----- -1.539 RESID 216 (Y): 2.784 ----- ----- ----- ----- 0.509 RESID 217 (G): 5.353 ----- ----- ----- ----- -0.065 RESID 218 (N): 2.066 -0.090 ----- ----- ----- -0.434 RESID 219 (G): 2.560 ----- ----- ----- ----- 0.046 RESID 220 (D): 2.254 ----- ----- ----- ----- -0.007 RESID 222 (Q): -4.199 ----- ----- ----- ----- -0.409 RESID 223 (N): 0.897 ----- ----- ----- ----- -0.314 RESID 225 (K): -3.892 -0.372 ----- ----- ----- -0.368 RESID 226 (L): 0.252 -0.655 ----- ----- ----- -0.232 RESID 227 (S): 5.687 0.166 ----- ----- ----- 1.122 RESID 228 (Q): ----- 0.353 ----- ----- ----- ----- RESID 229 (D): ----- -0.110 ----- ----- ----- -0.154 RESID 230 (D): -0.857 -0.149 ----- ----- ----- -0.470 RESID 231 (I): 1.869 -0.158 ----- ----- ----- 0.472 RESID 232 (K): -2.112 0.011 ----- ----- ----- 0.936 RESID 233 (G): -0.076 ----- ----- ----- ----- 0.451 RESID 234 (I): 4.353 ----- ----- ----- ----- 1.065 RESID 235 (Q): 2.985 0.237 ----- ----- ----- -0.010 RESID 236 (K): 6.399 ----- ----- ----- ----- 0.267 RESID 237 (L): -2.110 -0.020 ----- ----- ----- -0.597 RESID 238 (Y): -3.085 0.013 ----- ----- ----- 0.188 RESID 239 (G): 4.090 ----- ----- ----- ----- 0.821 RESID 240 (K): -5.718 0.288 ----- ----- ----- -0.519 RESID 241 (R): 0.581 ----- ----- ----- ----- -0.800 RESID 242 (S): 21.775 ----- ----- ----- ----- 0.716 DATA CS_STAT_INFO N RMS: 3.569 ppm Count: 212 Average Difference: -0.653 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 205 Average Difference: 0.046 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 215 Average Difference: -0.085 +/- 0.684 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 123.547 -1.857 RESID 3 (E): H 8.332 8.332 8.933 -0.601 RESID 4 (A): N 124.526 124.526 120.276 4.250 RESID 4 (A): H 8.111 8.111 8.375 -0.264 RESID 5 (G): N 108.229 108.229 106.455 1.774 RESID 5 (G): H 8.286 8.286 7.654 0.632 RESID 6 (G): N 108.867 108.867 108.109 0.758 RESID 6 (G): H 8.239 8.239 7.980 0.259 RESID 7 (M): N 119.984 119.984 120.897 -0.913 RESID 7 (M): H 8.044 8.044 7.516 0.528 RESID 8 (S): N 118.771 118.771 115.782 2.989 RESID 8 (S): HA 4.239 4.239 4.619 -0.380 RESID 8 (S): H 8.738 8.738 8.256 0.482 RESID 9 (E): N 122.551 122.551 123.631 -1.080 RESID 9 (E): HA 4.252 4.252 4.169 0.083 RESID 9 (E): H 8.919 8.919 9.086 -0.167 RESID 10 (L): N 120.638 120.638 119.702 0.936 RESID 10 (L): H 8.017 8.017 7.753 0.264 RESID 11 (Q): N 119.889 119.889 119.131 0.758 RESID 11 (Q): HA 4.134 4.134 3.930 0.204 RESID 11 (Q): H 7.807 7.807 8.595 -0.788 RESID 12 (W): N 120.951 120.951 123.336 -2.385 RESID 12 (W): H 8.202 8.202 8.288 -0.086 RESID 13 (E): N 121.870 121.870 118.554 3.316 RESID 13 (E): H 8.436 8.436 8.009 0.427 RESID 14 (Q): N 120.646 120.646 117.779 2.867 RESID 14 (Q): HA 4.169 4.169 4.126 0.043 RESID 14 (Q): H 8.159 8.159 7.742 0.417 RESID 15 (A): N 123.216 123.216 122.524 0.692 RESID 15 (A): HA 4.338 4.338 4.029 0.309 RESID 15 (A): H 8.355 8.355 8.308 0.047 RESID 16 (Q): N 117.766 117.766 117.377 0.389 RESID 16 (Q): HA 3.705 3.705 3.918 -0.213 RESID 16 (Q): H 8.440 8.440 7.756 0.684 RESID 17 (D): N 120.090 120.090 119.969 0.121 RESID 17 (D): HA 4.463 4.463 4.351 0.112 RESID 17 (D): H 7.899 7.899 7.892 0.007 RESID 18 (Y): N 122.296 122.296 119.244 3.052 RESID 18 (Y): H 8.264 8.264 7.450 0.814 RESID 19 (L): N 117.675 117.675 115.506 2.169 RESID 19 (L): HA 4.125 4.125 2.362 1.763 RESID 19 (L): H 8.687 8.687 7.174 1.513 RESID 20 (K): N 124.620 124.620 117.160 7.460 RESID 20 (K): HA 4.143 4.143 3.994 0.149 RESID 20 (K): H 8.790 8.790 7.366 1.424 RESID 21 (R): N 117.608 117.608 118.415 -0.807 RESID 21 (R): HA 3.697 3.697 4.192 -0.495 RESID 21 (R): H 7.835 7.835 7.359 0.476 RESID 22 (F): N 112.136 112.136 117.287 -5.151 RESID 22 (F): H 8.003 8.003 7.614 0.389 RESID 23 (Y): N 116.244 116.244 116.231 0.013 RESID 23 (Y): H 7.678 7.678 7.696 -0.018 RESID 24 (L): N 115.582 115.582 119.805 -4.223 RESID 24 (L): HA 4.135 4.135 4.052 0.083 RESID 24 (L): H 7.238 7.238 7.861 -0.623 RESID 25 (Y): N 119.996 119.996 117.716 2.280 RESID 25 (Y): HA 4.405 4.405 4.724 -0.319 RESID 25 (Y): H 7.826 7.826 7.431 0.395 RESID 26 (D): N 129.292 129.292 127.154 2.138 RESID 26 (D): HA 4.461 4.461 4.553 -0.092 RESID 26 (D): H 8.121 8.121 8.311 -0.190 RESID 28 (E): N 122.115 122.115 121.785 0.330 RESID 28 (E): HA 4.281 4.281 4.245 0.036 RESID 28 (E): H 8.262 8.262 7.804 0.458 RESID 29 (T): N 114.171 114.171 114.721 -0.550 RESID 29 (T): HA 4.222 4.222 4.269 -0.047 RESID 29 (T): H 7.496 7.496 7.724 -0.228 RESID 30 (K): N 123.019 123.019 122.921 0.098 RESID 30 (K): HA 4.218 4.218 4.250 -0.032 RESID 30 (K): H 8.154 8.154 7.468 0.686 RESID 32 (A): N 126.481 126.481 126.693 -0.212 RESID 32 (A): HA 4.250 4.250 4.285 -0.035 RESID 32 (A): H 8.424 8.424 8.672 -0.248 RESID 33 (N): N 116.834 116.834 118.116 -1.282 RESID 33 (N): HA 4.698 4.698 4.583 0.115 RESID 33 (N): H 8.312 8.312 7.911 0.401 RESID 34 (S): N 116.960 116.960 116.904 0.056 RESID 34 (S): HA 4.522 4.522 4.204 0.318 RESID 34 (S): H 8.112 8.112 8.704 -0.592 RESID 35 (L): N 125.335 125.335 123.472 1.863 RESID 35 (L): HA 3.551 3.551 4.007 -0.456 RESID 35 (L): H 8.324 8.324 8.102 0.222 RESID 36 (E): N 119.302 119.302 119.378 -0.076 RESID 36 (E): HA 3.943 3.943 3.951 -0.008 RESID 36 (E): H 8.239 8.239 8.629 -0.390 RESID 37 (A): N 120.683 120.683 120.609 0.074 RESID 37 (A): HA 4.047 4.047 4.233 -0.186 RESID 37 (A): H 7.898 7.898 7.824 0.074 RESID 38 (K): N 119.470 119.470 120.289 -0.819 RESID 38 (K): HA 4.333 4.333 4.072 0.261 RESID 38 (K): H 8.217 8.217 7.919 0.298 RESID 39 (L): N 122.664 122.664 120.105 2.559 RESID 39 (L): HA 3.914 3.914 4.213 -0.299 RESID 39 (L): H 8.658 8.658 8.611 0.047 RESID 40 (K): N 118.301 118.301 119.229 -0.928 RESID 40 (K): HA 4.673 4.673 4.166 0.507 RESID 40 (K): H 8.221 8.221 7.863 0.358 RESID 41 (E): N 121.462 121.462 119.862 1.600 RESID 41 (E): HA 4.068 4.068 4.203 -0.135 RESID 41 (E): H 7.736 7.736 8.346 -0.610 RESID 42 (M): N 123.761 123.761 119.389 4.372 RESID 42 (M): HA 4.046 4.046 4.468 -0.422 RESID 42 (M): H 7.672 7.672 7.782 -0.110 RESID 43 (Q): N 120.035 120.035 118.100 1.935 RESID 43 (Q): HA 3.796 3.796 4.044 -0.248 RESID 43 (Q): H 8.904 8.904 8.104 0.800 RESID 44 (K): N 119.131 119.131 121.700 -2.569 RESID 44 (K): HA 4.052 4.052 4.170 -0.118 RESID 44 (K): H 8.511 8.511 7.486 1.025 RESID 45 (F): N 123.544 123.544 120.753 2.791 RESID 45 (F): HA 3.850 3.850 4.147 -0.297 RESID 45 (F): H 8.438 8.438 8.284 0.153 RESID 46 (F): N 112.789 112.789 115.150 -2.361 RESID 46 (F): HA 4.582 4.582 4.188 0.394 RESID 46 (F): H 8.273 8.273 8.149 0.124 RESID 47 (G): N 110.408 110.408 106.740 3.668 RESID 47 (G): H 7.922 7.922 7.577 0.345 RESID 48 (L): N 121.853 121.853 122.538 -0.685 RESID 48 (L): H 8.747 8.747 8.302 0.445 RESID 49 (P): HA 4.201 4.201 4.514 -0.313 RESID 50 (I): N 127.000 127.000 118.182 8.818 RESID 50 (I): H 8.529 8.529 7.386 1.143 RESID 51 (T): N 116.519 116.519 114.694 1.825 RESID 51 (T): H 7.980 7.980 8.182 -0.202 RESID 52 (G): N 112.725 112.725 115.642 -2.917 RESID 52 (G): H 9.483 9.483 9.804 -0.321 RESID 53 (M): N 116.735 116.735 120.262 -3.527 RESID 53 (M): HA 4.044 4.044 4.647 -0.603 RESID 53 (M): H 7.969 7.969 8.647 -0.678 RESID 54 (L): N 122.602 122.602 127.380 -4.778 RESID 54 (L): HA 3.706 3.706 4.680 -0.974 RESID 54 (L): H 7.926 7.926 8.322 -0.396 RESID 55 (N): N 115.755 115.755 121.999 -6.244 RESID 55 (N): HA 4.740 4.740 4.976 -0.236 RESID 55 (N): H 6.555 6.555 8.469 -1.914 RESID 56 (S): N 121.450 121.450 120.520 0.930 RESID 56 (S): HA 4.662 4.662 4.320 0.342 RESID 56 (S): H 8.205 8.205 8.996 -0.791 RESID 57 (R): N 123.219 123.219 122.740 0.479 RESID 57 (R): HA 4.206 4.206 4.072 0.134 RESID 57 (R): H 7.883 7.883 8.143 -0.260 RESID 58 (V): N 118.843 118.843 118.031 0.812 RESID 58 (V): HA 3.300 3.300 3.690 -0.390 RESID 58 (V): H 7.594 7.594 8.329 -0.735 RESID 59 (I): N 119.212 119.212 119.306 -0.094 RESID 59 (I): HA 3.469 3.469 3.432 0.037 RESID 59 (I): H 7.326 7.326 7.552 -0.226 RESID 60 (E): N 119.544 119.544 120.320 -0.776 RESID 60 (E): H 7.880 7.880 7.418 0.462 RESID 61 (I): N 118.812 118.812 112.980 5.832 RESID 61 (I): HA 3.442 3.442 3.395 0.047 RESID 61 (I): H 7.217 7.217 7.096 0.121 RESID 62 (M): N 120.202 120.202 117.301 2.901 RESID 62 (M): HA 3.419 3.419 4.304 -0.885 RESID 62 (M): H 7.820 7.820 7.178 0.642 RESID 63 (Q): N 116.274 116.274 116.216 0.058 RESID 63 (Q): HA 4.241 4.241 4.392 -0.151 RESID 63 (Q): H 7.442 7.442 8.050 -0.608 RESID 64 (K): N 121.450 121.450 121.948 -0.498 RESID 64 (K): HA 4.499 4.499 4.245 0.254 RESID 64 (K): H 7.474 7.474 7.251 0.223 RESID 66 (R): N 113.173 113.173 121.061 -7.888 RESID 66 (R): HA 4.439 4.439 4.473 -0.034 RESID 66 (R): H 8.151 8.151 7.908 0.243 RESID 67 (C): N 121.794 121.794 118.858 2.936 RESID 67 (C): HA 4.420 4.420 4.837 -0.417 RESID 67 (C): H 7.709 7.709 8.290 -0.581 RESID 68 (G): N 116.255 116.255 108.538 7.717 RESID 68 (G): H 9.707 9.707 8.707 1.000 RESID 69 (V): N 126.541 126.541 118.357 8.184 RESID 69 (V): HA 3.807 3.807 3.820 -0.013 RESID 69 (V): H 9.118 9.118 7.502 1.616 RESID 71 (D): N 119.114 119.114 125.673 -6.559 RESID 71 (D): HA 4.483 4.483 4.500 -0.017 RESID 71 (D): H 8.067 8.067 8.011 0.056 RESID 72 (V): N 112.988 112.988 118.184 -5.196 RESID 72 (V): HA 4.281 4.281 4.093 0.188 RESID 72 (V): H 6.438 6.438 7.229 -0.791 RESID 73 (A): N 125.902 125.902 128.375 -2.473 RESID 73 (A): HA 4.267 4.267 4.297 -0.030 RESID 73 (A): H 8.171 8.171 8.509 -0.338 RESID 74 (E): N 120.835 120.835 124.127 -3.292 RESID 74 (E): HA 4.083 4.083 4.293 -0.210 RESID 74 (E): H 8.385 8.385 7.772 0.613 RESID 75 (Y): N 121.820 121.820 121.719 0.101 RESID 75 (Y): HA 4.394 4.394 4.230 0.164 RESID 75 (Y): H 8.102 8.102 8.877 -0.775 RESID 76 (S): N 117.881 117.881 112.748 5.133 RESID 76 (S): H 7.718 7.718 8.466 -0.748 RESID 77 (L): N 123.835 123.835 120.154 3.681 RESID 77 (L): HA 4.092 4.092 4.089 0.003 RESID 77 (L): H 8.033 8.033 7.417 0.616 RESID 78 (F): N 118.893 118.893 119.996 -1.103 RESID 78 (F): HA 4.845 4.845 4.904 -0.059 RESID 78 (F): H 7.822 7.822 7.100 0.722 RESID 79 (P): HA 4.331 4.331 4.352 -0.021 RESID 80 (N): N 118.184 118.184 122.916 -4.732 RESID 80 (N): HA 4.680 4.680 4.763 -0.083 RESID 80 (N): H 8.106 8.106 8.038 0.068 RESID 81 (S): HA 4.636 4.636 4.657 -0.021 RESID 83 (K): N 114.696 114.696 120.874 -6.178 RESID 83 (K): HA 4.223 4.223 4.597 -0.374 RESID 83 (K): H 7.361 7.361 7.946 -0.585 RESID 84 (W): N 122.459 122.459 121.735 0.724 RESID 84 (W): HA 4.003 4.003 4.866 -0.863 RESID 84 (W): H 8.020 8.020 8.731 -0.711 RESID 85 (T): N 113.482 113.482 114.915 -1.433 RESID 85 (T): HA 4.586 4.586 4.216 0.370 RESID 85 (T): H 8.833 8.833 8.493 0.340 RESID 86 (S): N 117.316 117.316 115.006 2.310 RESID 86 (S): HA 4.665 4.665 4.711 -0.046 RESID 86 (S): H 7.724 7.724 7.774 -0.050 RESID 87 (K): N 120.411 120.411 124.086 -3.675 RESID 87 (K): HA 4.139 4.139 4.366 -0.227 RESID 87 (K): H 8.312 8.312 8.879 -0.567 RESID 88 (V): N 117.674 117.674 119.287 -1.613 RESID 88 (V): HA 4.651 4.651 4.842 -0.191 RESID 88 (V): H 7.425 7.425 7.484 -0.059 RESID 89 (V): N 131.493 131.493 126.819 4.674 RESID 89 (V): HA 4.141 4.141 4.452 -0.311 RESID 89 (V): H 8.574 8.574 8.974 -0.400 RESID 90 (T): N 118.245 118.245 118.216 0.029 RESID 90 (T): HA 5.627 5.627 5.444 0.183 RESID 90 (T): H 9.021 9.021 9.116 -0.095 RESID 91 (Y): N 118.267 118.267 119.049 -0.782 RESID 91 (Y): HA 5.674 5.674 5.372 0.302 RESID 91 (Y): H 8.555 8.555 8.346 0.209 RESID 92 (R): N 120.260 120.260 120.495 -0.235 RESID 92 (R): HA 4.646 4.646 4.771 -0.125 RESID 92 (R): H 8.513 8.513 8.871 -0.358 RESID 93 (I): N 128.361 128.361 126.705 1.656 RESID 93 (I): HA 4.619 4.619 4.494 0.125 RESID 93 (I): H 8.878 8.878 9.024 -0.146 RESID 94 (V): N 126.374 126.374 128.070 -1.696 RESID 94 (V): HA 4.000 4.000 4.104 -0.104 RESID 94 (V): H 9.492 9.492 9.016 0.476 RESID 95 (S): N 113.303 113.303 113.364 -0.061 RESID 95 (S): HA 4.705 4.705 4.651 0.054 RESID 95 (S): H 7.431 7.431 7.635 -0.204 RESID 96 (Y): N 117.054 117.054 117.261 -0.207 RESID 96 (Y): H 8.255 8.255 7.563 0.692 RESID 98 (R): N 128.445 128.445 123.538 4.907 RESID 98 (R): HA 4.338 4.338 4.190 0.148 RESID 98 (R): H 8.964 8.964 8.525 0.439 RESID 99 (D): N 120.412 120.412 118.837 1.575 RESID 99 (D): HA 4.335 4.335 4.538 -0.203 RESID 99 (D): H 8.695 8.695 8.435 0.260 RESID 100 (L): N 116.851 116.851 119.669 -2.818 RESID 100 (L): HA 4.933 4.933 4.746 0.187 RESID 100 (L): H 6.902 6.902 7.315 -0.413 RESID 102 (H): HA 4.167 4.167 3.925 0.242 RESID 103 (I): N 115.469 115.469 115.546 -0.077 RESID 103 (I): HA 4.173 4.173 3.576 0.597 RESID 103 (I): H 8.296 8.296 7.996 0.300 RESID 104 (T): N 119.413 119.413 114.267 5.146 RESID 104 (T): HA 4.019 4.019 3.902 0.117 RESID 104 (T): H 6.915 6.915 7.779 -0.864 RESID 105 (V): N 123.232 123.232 121.781 1.451 RESID 105 (V): HA 3.414 3.414 3.506 -0.092 RESID 105 (V): H 7.379 7.379 7.085 0.294 RESID 106 (D): N 120.160 120.160 119.628 0.532 RESID 106 (D): H 8.615 8.615 8.301 0.314 RESID 107 (R): N 121.041 121.041 117.991 3.050 RESID 107 (R): HA 4.090 4.090 4.147 -0.057 RESID 107 (R): H 8.372 8.372 8.315 0.057 RESID 108 (L): N 121.644 121.644 120.257 1.387 RESID 108 (L): HA 4.253 4.253 4.207 0.046 RESID 108 (L): H 8.768 8.768 7.746 1.022 RESID 109 (V): N 120.347 120.347 116.710 3.637 RESID 109 (V): HA 3.371 3.371 3.600 -0.229 RESID 109 (V): H 8.762 8.762 8.049 0.713 RESID 110 (S): N 112.949 112.949 118.025 -5.076 RESID 110 (S): HA 4.270 4.270 4.132 0.138 RESID 110 (S): H 7.605 7.605 7.621 -0.016 RESID 111 (K): N 122.434 122.434 121.998 0.436 RESID 111 (K): HA 4.042 4.042 3.952 0.090 RESID 111 (K): H 8.146 8.146 8.440 -0.294 RESID 112 (A): N 124.099 124.099 120.896 3.203 RESID 112 (A): HA 4.077 4.077 3.830 0.247 RESID 112 (A): H 8.270 8.270 7.535 0.735 RESID 113 (L): N 116.251 116.251 117.735 -1.484 RESID 113 (L): HA 3.722 3.722 3.588 0.134 RESID 113 (L): H 8.019 8.019 7.690 0.329 RESID 114 (N): N 116.659 116.659 116.294 0.365 RESID 114 (N): HA 4.529 4.529 4.499 0.030 RESID 114 (N): H 8.197 8.197 7.852 0.345 RESID 115 (M): N 122.118 122.118 118.667 3.451 RESID 115 (M): HA 4.013 4.013 4.077 -0.064 RESID 115 (M): H 7.918 7.918 7.153 0.765 RESID 116 (W): N 117.117 117.117 115.924 1.193 RESID 116 (W): HA 4.510 4.510 4.535 -0.025 RESID 116 (W): H 6.773 6.773 7.037 -0.264 RESID 117 (G): N 104.656 104.656 105.902 -1.246 RESID 117 (G): H 9.305 9.305 8.772 0.533 RESID 118 (K): N 118.567 118.567 118.538 0.029 RESID 118 (K): HA 4.177 4.177 4.256 -0.079 RESID 118 (K): H 7.947 7.947 7.418 0.529 RESID 119 (E): N 113.899 113.899 118.883 -4.984 RESID 119 (E): HA 4.808 4.808 4.444 0.364 RESID 119 (E): H 7.773 7.773 7.787 -0.014 RESID 120 (I): N 111.215 111.215 121.501 -10.286 RESID 120 (I): HA 5.321 5.321 4.794 0.527 RESID 120 (I): H 7.528 7.528 8.377 -0.849 RESID 121 (P): HA 4.621 4.621 4.329 0.292 RESID 122 (L): N 121.481 121.481 121.110 0.371 RESID 122 (L): HA 4.292 4.292 3.859 0.433 RESID 122 (L): H 6.815 6.815 7.542 -0.727 RESID 123 (H): N 120.769 120.769 122.627 -1.858 RESID 123 (H): HA 4.592 4.592 4.685 -0.093 RESID 123 (H): H 7.709 7.709 8.709 -1.000 RESID 124 (F): N 120.530 120.530 123.842 -3.312 RESID 124 (F): HA 5.812 5.812 5.638 0.174 RESID 124 (F): H 8.306 8.306 8.774 -0.468 RESID 125 (R): N 123.891 123.891 125.108 -1.217 RESID 125 (R): HA 4.653 4.653 4.730 -0.077 RESID 125 (R): H 8.408 8.408 8.715 -0.307 RESID 126 (K): N 130.178 130.178 126.171 4.007 RESID 126 (K): HA 3.361 3.361 3.618 -0.257 RESID 126 (K): H 8.468 8.468 8.538 -0.070 RESID 127 (V): N 125.180 125.180 125.596 -0.416 RESID 127 (V): HA 4.508 4.508 4.273 0.235 RESID 127 (V): H 8.679 8.679 7.926 0.753 RESID 128 (V): N 117.584 117.584 120.742 -3.158 RESID 128 (V): HA 4.286 4.286 4.364 -0.078 RESID 128 (V): H 8.469 8.469 8.446 0.023 RESID 129 (W): N 119.805 119.805 119.359 0.446 RESID 129 (W): HA 4.686 4.686 4.779 -0.093 RESID 129 (W): H 7.447 7.447 7.316 0.131 RESID 130 (G): N 109.844 109.844 110.030 -0.186 RESID 130 (G): H 8.072 8.072 8.049 0.023 RESID 131 (T): N 116.125 116.125 114.075 2.050 RESID 131 (T): HA 4.123 4.123 4.435 -0.312 RESID 131 (T): H 8.196 8.196 8.138 0.058 RESID 132 (A): N 129.613 129.613 127.376 2.237 RESID 132 (A): HA 4.511 4.511 4.444 0.067 RESID 132 (A): H 7.919 7.919 8.383 -0.464 RESID 133 (D): N 123.004 123.004 122.551 0.453 RESID 133 (D): HA 4.442 4.442 4.779 -0.337 RESID 133 (D): H 8.248 8.248 8.280 -0.032 RESID 134 (I): N 125.478 125.478 123.044 2.434 RESID 134 (I): HA 4.093 4.093 4.308 -0.215 RESID 134 (I): H 8.804 8.804 8.194 0.610 RESID 135 (M): N 127.471 127.471 127.549 -0.078 RESID 135 (M): HA 5.194 5.194 5.067 0.127 RESID 135 (M): H 7.437 7.437 9.784 -2.347 RESID 136 (I): N 125.040 125.040 125.763 -0.723 RESID 136 (I): HA 5.577 5.577 4.587 0.990 RESID 136 (I): H 9.085 9.085 9.013 0.072 RESID 137 (G): N 112.059 112.059 114.457 -2.398 RESID 137 (G): H 8.568 8.568 8.399 0.169 RESID 138 (F): N 119.447 119.447 119.210 0.237 RESID 138 (F): HA 5.454 5.454 5.456 -0.002 RESID 138 (F): H 7.861 7.861 8.778 -0.917 RESID 139 (A): N 123.657 123.657 126.184 -2.527 RESID 139 (A): HA 4.735 4.735 4.776 -0.041 RESID 139 (A): H 8.939 8.939 8.459 0.480 RESID 140 (R): N 118.688 118.688 119.617 -0.929 RESID 140 (R): HA 5.074 5.074 4.781 0.293 RESID 140 (R): H 8.563 8.563 8.488 0.075 RESID 141 (G): N 108.964 108.964 112.625 -3.661 RESID 141 (G): H 9.018 9.018 9.328 -0.310 RESID 143 (H): N 120.218 120.218 114.161 6.057 RESID 143 (H): H 8.998 8.998 7.651 1.347 RESID 145 (D): N 117.684 117.684 121.039 -3.355 RESID 145 (D): HA 4.700 4.700 4.934 -0.234 RESID 145 (D): H 7.088 7.088 7.963 -0.875 RESID 146 (S): HA 4.140 4.140 4.202 -0.062 RESID 146 (S): H 8.220 8.220 8.593 -0.373 RESID 147 (Y): N 120.867 120.867 116.489 4.378 RESID 147 (Y): HA 4.788 4.788 4.274 0.514 RESID 147 (Y): H 7.459 7.459 8.161 -0.702 RESID 149 (F): N 120.630 120.630 118.497 2.133 RESID 149 (F): H 8.018 8.018 8.197 -0.179 RESID 150 (D): N 115.626 115.626 117.810 -2.184 RESID 150 (D): HA 4.843 4.843 4.242 0.601 RESID 150 (D): H 7.543 7.543 7.030 0.513 RESID 151 (G): N 110.700 110.700 109.059 1.641 RESID 151 (G): H 9.074 9.074 8.161 0.913 RESID 152 (P): HA 4.026 4.026 4.178 -0.152 RESID 153 (G): N 118.786 118.786 114.405 4.381 RESID 153 (G): H 11.385 11.385 8.632 2.753 RESID 154 (N): N 120.613 120.613 120.158 0.455 RESID 154 (N): HA 4.198 4.198 4.171 0.027 RESID 154 (N): H 9.225 9.225 8.308 0.917 RESID 155 (T): N 118.700 118.700 112.203 6.497 RESID 155 (T): HA 5.542 5.542 4.276 1.266 RESID 155 (T): H 9.519 9.519 8.118 1.401 RESID 156 (L): N 122.765 122.765 116.266 6.499 RESID 156 (L): HA 4.942 4.942 4.966 -0.024 RESID 156 (L): H 8.500 8.500 8.090 0.410 RESID 157 (A): N 115.545 115.545 120.106 -4.561 RESID 157 (A): HA 5.007 5.007 4.891 0.116 RESID 157 (A): H 7.545 7.545 7.412 0.133 RESID 158 (H): N 111.868 111.868 117.233 -5.365 RESID 158 (H): HA 4.617 4.617 4.836 -0.219 RESID 158 (H): H 8.774 8.774 8.048 0.726 RESID 159 (A): N 118.565 118.565 123.799 -5.234 RESID 159 (A): HA 4.657 4.657 4.896 -0.239 RESID 159 (A): H 6.114 6.114 8.245 -2.131 RESID 160 (F): N 118.042 118.042 121.915 -3.873 RESID 160 (F): HA 4.481 4.481 4.778 -0.297 RESID 160 (F): H 7.897 7.897 8.393 -0.496 RESID 161 (A): N 123.548 123.548 124.980 -1.432 RESID 161 (A): HA 4.483 4.483 4.612 -0.129 RESID 161 (A): H 8.089 8.089 8.919 -0.830 RESID 162 (P): HA 2.871 2.871 3.287 -0.416 RESID 163 (G): N 107.255 107.255 109.269 -2.014 RESID 163 (G): H 5.992 5.992 7.239 -1.247 RESID 165 (G): H 9.149 9.149 7.791 1.358 RESID 166 (L): HA 4.153 4.153 4.073 0.080 RESID 167 (G): N 103.338 103.338 103.180 0.158 RESID 167 (G): H 7.774 7.774 7.385 0.389 RESID 168 (G): N 121.031 121.031 107.646 13.385 RESID 168 (G): H 7.685 7.685 8.236 -0.551 RESID 169 (D): N 123.703 123.703 121.363 2.340 RESID 169 (D): H 8.578 8.578 7.905 0.673 RESID 170 (A): N 119.569 119.569 120.488 -0.919 RESID 170 (A): HA 4.704 4.704 4.991 -0.287 RESID 170 (A): H 8.371 8.371 8.619 -0.248 RESID 171 (H): N 120.286 120.286 121.469 -1.183 RESID 171 (H): HA 5.730 5.730 4.899 0.831 RESID 171 (H): H 8.513 8.513 8.090 0.423 RESID 172 (F): N 120.919 120.919 123.143 -2.224 RESID 172 (F): H 8.457 8.457 8.385 0.072 RESID 173 (D): N 123.993 123.993 122.051 1.942 RESID 173 (D): HA 3.896 3.896 4.883 -0.987 RESID 173 (D): H 7.915 7.915 8.553 -0.638 RESID 174 (E): N 132.684 132.684 127.460 5.224 RESID 174 (E): H 9.461 9.461 8.498 0.963 RESID 175 (D): N 117.313 117.313 118.622 -1.309 RESID 175 (D): HA 4.797 4.797 4.730 0.067 RESID 175 (D): H 8.756 8.756 8.425 0.331 RESID 176 (E): N 116.511 116.511 118.948 -2.437 RESID 176 (E): H 7.154 7.154 7.797 -0.643 RESID 177 (R): N 121.920 121.920 126.783 -4.863 RESID 177 (R): HA 4.625 4.625 4.314 0.311 RESID 177 (R): H 7.555 7.555 8.321 -0.766 RESID 178 (W): N 129.182 129.182 125.251 3.931 RESID 178 (W): HA 5.113 5.113 5.739 -0.626 RESID 178 (W): H 8.788 8.788 8.585 0.203 RESID 179 (T): N 112.874 112.874 113.653 -0.779 RESID 179 (T): HA 5.015 5.015 4.701 0.314 RESID 179 (T): H 8.946 8.946 8.424 0.522 RESID 180 (D): N 121.969 121.969 124.027 -2.058 RESID 180 (D): HA 4.422 4.422 4.849 -0.427 RESID 180 (D): H 8.478 8.478 8.512 -0.034 RESID 181 (G): N 110.059 110.059 108.157 1.902 RESID 181 (G): H 8.572 8.572 8.148 0.424 RESID 182 (S): N 115.564 115.564 117.984 -2.420 RESID 182 (S): HA 4.599 4.599 4.428 0.171 RESID 182 (S): H 8.173 8.173 8.038 0.135 RESID 183 (S): N 117.066 117.066 115.901 1.165 RESID 183 (S): H 7.819 7.819 8.837 -1.018 RESID 184 (L): N 121.954 121.954 118.523 3.431 RESID 184 (L): HA 4.362 4.362 4.445 -0.083 RESID 184 (L): H 8.104 8.104 7.284 0.820 RESID 185 (G): N 108.989 108.989 106.331 2.658 RESID 185 (G): H 7.954 7.954 7.347 0.607 RESID 186 (I): N 123.084 123.084 120.367 2.717 RESID 186 (I): HA 3.779 3.779 4.128 -0.349 RESID 186 (I): H 8.878 8.878 8.374 0.504 RESID 187 (N): N 126.999 126.999 124.253 2.746 RESID 187 (N): HA 4.396 4.396 4.671 -0.275 RESID 187 (N): H 8.575 8.575 8.618 -0.043 RESID 188 (F): N 129.819 129.819 127.733 2.086 RESID 188 (F): HA 4.591 4.591 4.384 0.207 RESID 188 (F): H 9.365 9.365 9.194 0.171 RESID 189 (L): N 119.292 119.292 121.086 -1.794 RESID 189 (L): HA 3.833 3.833 3.768 0.065 RESID 189 (L): H 8.551 8.551 8.038 0.513 RESID 191 (A): N 120.347 120.347 120.822 -0.475 RESID 191 (A): HA 4.297 4.297 4.122 0.175 RESID 191 (A): H 7.973 7.973 7.502 0.471 RESID 192 (A): N 121.365 121.365 121.336 0.029 RESID 192 (A): HA 4.017 4.017 4.063 -0.046 RESID 192 (A): H 9.258 9.258 8.486 0.772 RESID 193 (T): N 117.027 117.027 114.357 2.670 RESID 193 (T): HA 3.825 3.825 3.894 -0.069 RESID 193 (T): H 8.209 8.209 7.752 0.457 RESID 194 (H): N 120.231 120.231 120.217 0.014 RESID 194 (H): HA 4.233 4.233 4.451 -0.218 RESID 194 (H): H 7.805 7.805 8.362 -0.557 RESID 195 (A): N 121.346 121.346 121.172 0.174 RESID 195 (A): HA 4.180 4.180 4.190 -0.010 RESID 195 (A): H 8.693 8.693 7.710 0.983 RESID 196 (L): N 114.951 114.951 117.095 -2.144 RESID 196 (L): HA 4.158 4.158 4.438 -0.280 RESID 196 (L): H 8.714 8.714 8.852 -0.138 RESID 197 (G): N 107.954 107.954 107.784 0.170 RESID 197 (G): H 7.540 7.540 8.030 -0.490 RESID 198 (H): N 121.996 121.996 121.756 0.240 RESID 198 (H): HA 4.809 4.809 4.439 0.370 RESID 198 (H): H 7.205 7.205 8.031 -0.826 RESID 199 (S): N 118.570 118.570 115.578 2.992 RESID 199 (S): HA 4.448 4.448 4.422 0.026 RESID 199 (S): H 7.886 7.886 7.856 0.030 RESID 200 (L): N 114.779 114.779 118.761 -3.982 RESID 200 (L): H 7.106 7.106 7.450 -0.344 RESID 201 (G): N 108.350 108.350 104.618 3.732 RESID 201 (G): H 8.213 8.213 8.103 0.110 RESID 202 (M): N 119.623 119.623 119.794 -0.171 RESID 202 (M): HA 4.484 4.484 4.448 0.036 RESID 202 (M): H 8.189 8.189 7.995 0.194 RESID 203 (G): N 109.770 109.770 108.082 1.688 RESID 203 (G): H 8.413 8.413 8.480 -0.067 RESID 204 (H): N 115.793 115.793 117.985 -2.192 RESID 204 (H): HA 5.374 5.374 5.091 0.283 RESID 204 (H): H 8.383 8.383 8.316 0.067 RESID 205 (S): N 115.497 115.497 115.462 0.035 RESID 205 (S): HA 4.721 4.721 4.785 -0.064 RESID 205 (S): H 7.223 7.223 8.739 -1.516 RESID 206 (S): N 119.268 119.268 119.782 -0.514 RESID 206 (S): HA 3.721 3.721 4.823 -1.102 RESID 206 (S): H 8.290 8.290 8.631 -0.341 RESID 207 (D): N 126.656 126.656 124.227 2.429 RESID 207 (D): H 8.541 8.541 7.653 0.888 RESID 209 (N): N 115.911 115.911 116.032 -0.121 RESID 209 (N): HA 4.616 4.616 4.716 -0.100 RESID 209 (N): H 8.374 8.374 8.596 -0.222 RESID 210 (A): N 124.929 124.929 123.196 1.733 RESID 210 (A): HA 4.154 4.154 4.432 -0.278 RESID 210 (A): H 8.182 8.182 7.127 1.055 RESID 211 (V): N 130.383 130.383 119.819 10.564 RESID 211 (V): HA 4.250 4.250 3.339 0.911 RESID 211 (V): H 11.554 11.554 8.543 3.011 RESID 212 (M): N 113.319 113.319 110.426 2.893 RESID 212 (M): H 7.741 7.741 7.462 0.279 RESID 213 (Y): N 130.006 130.006 126.668 3.338 RESID 213 (Y): H 7.899 7.899 7.524 0.375 RESID 215 (T): N 104.747 104.747 109.859 -5.112 RESID 215 (T): HA 4.404 4.404 3.585 0.819 RESID 215 (T): H 6.402 6.402 7.417 -1.015 RESID 216 (Y): N 124.699 124.699 126.354 -1.655 RESID 216 (Y): H 8.341 8.341 8.192 0.149 RESID 217 (G): N 116.288 116.288 108.624 7.664 RESID 217 (G): H 7.685 7.685 8.021 -0.336 RESID 218 (N): N 119.920 119.920 114.642 5.278 RESID 218 (N): HA 4.620 4.620 4.756 -0.136 RESID 218 (N): H 8.221 8.221 8.574 -0.353 RESID 219 (G): N 109.601 109.601 107.156 2.445 RESID 219 (G): H 8.072 8.072 7.745 0.327 RESID 220 (D): N 123.006 123.006 122.140 0.866 RESID 220 (D): H 8.280 8.280 8.300 -0.020 RESID 222 (Q): N 116.642 116.642 122.599 -5.957 RESID 222 (Q): H 8.215 8.215 8.705 -0.490 RESID 223 (N): N 118.361 118.361 116.562 1.799 RESID 223 (N): H 7.970 7.970 8.206 -0.236 RESID 225 (K): N 122.215 122.215 125.842 -3.627 RESID 225 (K): HA 4.416 4.416 4.451 -0.035 RESID 225 (K): H 7.656 7.656 7.840 -0.184 RESID 226 (L): N 119.165 119.165 121.310 -2.145 RESID 226 (L): HA 4.088 4.088 4.438 -0.350 RESID 226 (L): H 7.984 7.984 8.449 -0.465 RESID 227 (S): N 120.520 120.520 119.172 1.348 RESID 227 (S): HA 4.676 4.676 4.472 0.204 RESID 227 (S): H 9.646 9.646 8.415 1.231 RESID 228 (Q): HA 4.674 4.674 4.315 0.359 RESID 229 (D): HA 4.374 4.374 4.429 -0.055 RESID 229 (D): H 8.113 8.113 8.458 -0.345 RESID 230 (D): N 119.878 119.878 118.385 1.493 RESID 230 (D): HA 4.338 4.338 4.564 -0.226 RESID 230 (D): H 7.397 7.397 7.590 -0.193 RESID 231 (I): N 120.389 120.389 119.945 0.444 RESID 231 (I): HA 3.655 3.655 3.788 -0.133 RESID 231 (I): H 8.100 8.100 7.377 0.723 RESID 232 (K): N 119.084 119.084 120.641 -1.557 RESID 232 (K): HA 4.095 4.095 4.068 0.027 RESID 232 (K): H 8.581 8.581 7.955 0.626 RESID 233 (G): N 106.424 106.424 106.466 -0.042 RESID 233 (G): H 8.061 8.061 7.920 0.141 RESID 234 (I): N 125.166 125.166 121.559 3.607 RESID 234 (I): H 8.517 8.517 7.685 0.832 RESID 235 (Q): N 122.969 122.969 118.997 3.972 RESID 235 (Q): HA 4.381 4.381 4.181 0.200 RESID 235 (Q): H 8.291 8.291 8.017 0.274 RESID 236 (K): N 123.770 123.770 118.094 5.676 RESID 236 (K): H 8.035 8.035 7.503 0.532 RESID 237 (L): N 116.854 116.854 117.625 -0.771 RESID 237 (L): HA 3.959 3.959 4.154 -0.195 RESID 237 (L): H 6.886 6.886 7.331 -0.445 RESID 238 (Y): N 112.132 112.132 113.699 -1.567 RESID 238 (Y): HA 4.626 4.626 4.686 -0.060 RESID 238 (Y): H 7.459 7.459 7.667 -0.208 RESID 239 (G): N 110.898 110.898 107.687 3.211 RESID 239 (G): H 8.442 8.442 7.491 0.951 RESID 240 (K): N 114.400 114.400 120.064 -5.664 RESID 240 (K): HA 4.804 4.804 4.421 0.383 RESID 240 (K): H 7.865 7.865 8.451 -0.586 RESID 241 (R): N 123.851 123.851 125.687 -1.836 RESID 241 (R): H 7.760 7.760 8.578 -0.818 RESID 242 (S): N 135.647 135.647 117.536 18.111 RESID 242 (S): H 9.158 9.158 8.385 0.773 N HA C CA CB H RESID 4 (A): 4.250 ----- ----- ----- ----- -0.264 RESID 5 (G): 1.774 ----- ----- ----- ----- 0.632 RESID 6 (G): 0.758 ----- ----- ----- ----- 0.259 RESID 7 (M): -0.913 ----- ----- ----- ----- 0.528 RESID 8 (S): 2.989 -0.380 ----- ----- ----- 0.482 RESID 9 (E): -1.080 0.083 ----- ----- ----- -0.167 RESID 10 (L): 0.936 ----- ----- ----- ----- 0.264 RESID 11 (Q): 0.758 0.204 ----- ----- ----- -0.788 RESID 12 (W): -2.385 ----- ----- ----- ----- -0.086 RESID 13 (E): 3.316 ----- ----- ----- ----- 0.427 RESID 14 (Q): 2.867 0.043 ----- ----- ----- 0.417 RESID 15 (A): 0.692 0.309 ----- ----- ----- 0.047 RESID 16 (Q): 0.389 -0.213 ----- ----- ----- 0.684 RESID 17 (D): 0.121 0.112 ----- ----- ----- 0.007 RESID 18 (Y): 3.052 ----- ----- ----- ----- 0.814 RESID 19 (L): 2.169 1.763 ----- ----- ----- 1.513 RESID 20 (K): 7.460 0.149 ----- ----- ----- 1.424 RESID 21 (R): -0.807 -0.495 ----- ----- ----- 0.476 RESID 22 (F): -5.151 ----- ----- ----- ----- 0.389 RESID 23 (Y): 0.013 ----- ----- ----- ----- -0.018 RESID 24 (L): -4.223 0.083 ----- ----- ----- -0.623 RESID 25 (Y): 2.280 -0.319 ----- ----- ----- 0.395 RESID 26 (D): 2.138 -0.092 ----- ----- ----- -0.190 RESID 28 (E): 0.330 0.036 ----- ----- ----- 0.458 RESID 29 (T): -0.550 -0.047 ----- ----- ----- -0.228 RESID 30 (K): 0.098 -0.032 ----- ----- ----- 0.686 RESID 32 (A): -0.212 -0.035 ----- ----- ----- -0.248 RESID 33 (N): -1.282 0.115 ----- ----- ----- 0.401 RESID 34 (S): 0.056 0.318 ----- ----- ----- -0.592 RESID 35 (L): 1.863 -0.456 ----- ----- ----- 0.222 RESID 36 (E): -0.076 -0.008 ----- ----- ----- -0.390 RESID 37 (A): 0.074 -0.186 ----- ----- ----- 0.074 RESID 38 (K): -0.819 0.261 ----- ----- ----- 0.298 RESID 39 (L): 2.559 -0.299 ----- ----- ----- 0.047 RESID 40 (K): -0.928 0.507 ----- ----- ----- 0.358 RESID 41 (E): 1.600 -0.135 ----- ----- ----- -0.610 RESID 42 (M): 4.372 -0.422 ----- ----- ----- -0.110 RESID 43 (Q): 1.935 -0.248 ----- ----- ----- 0.800 RESID 44 (K): -2.569 -0.118 ----- ----- ----- 1.025 RESID 45 (F): 2.791 -0.297 ----- ----- ----- 0.153 RESID 46 (F): -2.361 0.394 ----- ----- ----- 0.124 RESID 47 (G): 3.668 ----- ----- ----- ----- 0.345 RESID 48 (L): -0.685 ----- ----- ----- ----- 0.445 RESID 49 (P): ----- -0.313 ----- ----- ----- ----- RESID 50 (I): 8.818 ----- ----- ----- ----- 1.143 RESID 51 (T): 1.825 ----- ----- ----- ----- -0.202 RESID 52 (G): -2.917 ----- ----- ----- ----- -0.321 RESID 53 (M): -3.527 -0.603 ----- ----- ----- -0.678 RESID 54 (L): -4.778 -0.974 ----- ----- ----- -0.396 RESID 55 (N): -6.244 -0.236 ----- ----- ----- -1.914 RESID 56 (S): 0.930 0.342 ----- ----- ----- -0.791 RESID 57 (R): 0.479 0.134 ----- ----- ----- -0.260 RESID 58 (V): 0.812 -0.390 ----- ----- ----- -0.735 RESID 59 (I): -0.094 0.037 ----- ----- ----- -0.226 RESID 60 (E): -0.776 ----- ----- ----- ----- 0.462 RESID 61 (I): 5.832 0.047 ----- ----- ----- 0.121 RESID 62 (M): 2.901 -0.885 ----- ----- ----- 0.642 RESID 63 (Q): 0.058 -0.151 ----- ----- ----- -0.608 RESID 64 (K): -0.498 0.254 ----- ----- ----- 0.223 RESID 66 (R): -7.888 -0.034 ----- ----- ----- 0.243 RESID 67 (C): 2.936 -0.417 ----- ----- ----- -0.581 RESID 68 (G): 7.717 ----- ----- ----- ----- 1.000 RESID 69 (V): 8.184 -0.013 ----- ----- ----- 1.616 RESID 71 (D): -6.559 -0.017 ----- ----- ----- 0.056 RESID 72 (V): -5.196 0.188 ----- ----- ----- -0.791 RESID 73 (A): -2.473 -0.030 ----- ----- ----- -0.338 RESID 74 (E): -3.292 -0.210 ----- ----- ----- 0.613 RESID 75 (Y): 0.101 0.164 ----- ----- ----- -0.775 RESID 76 (S): 5.133 ----- ----- ----- ----- -0.748 RESID 77 (L): 3.681 0.003 ----- ----- ----- 0.616 RESID 78 (F): -1.103 -0.059 ----- ----- ----- 0.722 RESID 79 (P): ----- -0.021 ----- ----- ----- ----- RESID 80 (N): -4.732 -0.083 ----- ----- ----- 0.068 RESID 81 (S): ----- -0.021 ----- ----- ----- ----- RESID 83 (K): -6.178 -0.374 ----- ----- ----- -0.585 RESID 84 (W): 0.724 -0.863 ----- ----- ----- -0.711 RESID 85 (T): -1.433 0.370 ----- ----- ----- 0.340 RESID 86 (S): 2.310 -0.046 ----- ----- ----- -0.050 RESID 87 (K): -3.675 -0.227 ----- ----- ----- -0.567 RESID 88 (V): -1.613 -0.191 ----- ----- ----- -0.059 RESID 89 (V): 4.674 -0.311 ----- ----- ----- -0.400 RESID 90 (T): 0.029 0.183 ----- ----- ----- -0.095 RESID 91 (Y): -0.782 0.302 ----- ----- ----- 0.209 RESID 92 (R): -0.235 -0.125 ----- ----- ----- -0.358 RESID 93 (I): 1.656 0.125 ----- ----- ----- -0.146 RESID 94 (V): -1.696 -0.104 ----- ----- ----- 0.476 RESID 95 (S): -0.061 0.054 ----- ----- ----- -0.204 RESID 96 (Y): -0.207 ----- ----- ----- ----- 0.692 RESID 98 (R): 4.907 0.148 ----- ----- ----- 0.439 RESID 99 (D): 1.575 -0.203 ----- ----- ----- 0.260 RESID 100 (L): -2.818 0.187 ----- ----- ----- -0.413 RESID 102 (H): ----- 0.242 ----- ----- ----- ----- RESID 103 (I): -0.077 0.597 ----- ----- ----- 0.300 RESID 104 (T): 5.146 0.117 ----- ----- ----- -0.864 RESID 105 (V): 1.451 -0.092 ----- ----- ----- 0.294 RESID 106 (D): 0.532 ----- ----- ----- ----- 0.314 RESID 107 (R): 3.050 -0.057 ----- ----- ----- 0.057 RESID 108 (L): 1.387 0.046 ----- ----- ----- 1.022 RESID 109 (V): 3.637 -0.229 ----- ----- ----- 0.713 RESID 110 (S): -5.076 0.138 ----- ----- ----- -0.016 RESID 111 (K): 0.436 0.090 ----- ----- ----- -0.294 RESID 112 (A): 3.203 0.247 ----- ----- ----- 0.735 RESID 113 (L): -1.484 0.134 ----- ----- ----- 0.329 RESID 114 (N): 0.365 0.030 ----- ----- ----- 0.345 RESID 115 (M): 3.451 -0.064 ----- ----- ----- 0.765 RESID 116 (W): 1.193 -0.025 ----- ----- ----- -0.264 RESID 117 (G): -1.246 ----- ----- ----- ----- 0.533 RESID 118 (K): 0.029 -0.079 ----- ----- ----- 0.529 RESID 119 (E): -4.984 0.364 ----- ----- ----- -0.014 RESID 120 (I): -10.286 0.527 ----- ----- ----- -0.849 RESID 121 (P): ----- 0.292 ----- ----- ----- ----- RESID 122 (L): 0.371 0.433 ----- ----- ----- -0.727 RESID 123 (H): -1.858 -0.093 ----- ----- ----- -1.000 RESID 124 (F): -3.312 0.174 ----- ----- ----- -0.468 RESID 125 (R): -1.217 -0.077 ----- ----- ----- -0.307 RESID 126 (K): 4.007 -0.257 ----- ----- ----- -0.070 RESID 127 (V): -0.416 0.235 ----- ----- ----- 0.753 RESID 128 (V): -3.158 -0.078 ----- ----- ----- 0.023 RESID 129 (W): 0.446 -0.093 ----- ----- ----- 0.131 RESID 130 (G): -0.186 ----- ----- ----- ----- 0.023 RESID 131 (T): 2.050 -0.312 ----- ----- ----- 0.058 RESID 132 (A): 2.237 0.067 ----- ----- ----- -0.464 RESID 133 (D): 0.453 -0.337 ----- ----- ----- -0.032 RESID 134 (I): 2.434 -0.215 ----- ----- ----- 0.610 RESID 135 (M): -0.078 0.127 ----- ----- ----- -2.347 RESID 136 (I): -0.723 0.990 ----- ----- ----- 0.072 RESID 137 (G): -2.398 ----- ----- ----- ----- 0.169 RESID 138 (F): 0.237 -0.002 ----- ----- ----- -0.917 RESID 139 (A): -2.527 -0.041 ----- ----- ----- 0.480 RESID 140 (R): -0.929 0.293 ----- ----- ----- 0.075 RESID 141 (G): -3.661 ----- ----- ----- ----- -0.310 RESID 143 (H): 6.057 ----- ----- ----- ----- 1.347 RESID 145 (D): -3.355 -0.234 ----- ----- ----- -0.875 RESID 146 (S): ----- -0.062 ----- ----- ----- -0.373 RESID 147 (Y): 4.378 0.514 ----- ----- ----- -0.702 RESID 149 (F): 2.133 ----- ----- ----- ----- -0.179 RESID 150 (D): -2.184 0.601 ----- ----- ----- 0.513 RESID 151 (G): 1.641 ----- ----- ----- ----- 0.913 RESID 152 (P): ----- -0.152 ----- ----- ----- ----- RESID 153 (G): 4.381 ----- ----- ----- ----- 2.753 RESID 154 (N): 0.455 0.027 ----- ----- ----- 0.917 RESID 155 (T): 6.497 1.266 ----- ----- ----- 1.401 RESID 156 (L): 6.499 -0.024 ----- ----- ----- 0.410 RESID 157 (A): -4.561 0.116 ----- ----- ----- 0.133 RESID 158 (H): -5.365 -0.219 ----- ----- ----- 0.726 RESID 159 (A): -5.234 -0.239 ----- ----- ----- -2.131 RESID 160 (F): -3.873 -0.297 ----- ----- ----- -0.496 RESID 161 (A): -1.432 -0.129 ----- ----- ----- -0.830 RESID 162 (P): ----- -0.416 ----- ----- ----- ----- RESID 163 (G): -2.014 ----- ----- ----- ----- -1.247 RESID 165 (G): ----- ----- ----- ----- ----- 1.358 RESID 166 (L): ----- 0.080 ----- ----- ----- ----- RESID 167 (G): 0.158 ----- ----- ----- ----- 0.389 RESID 168 (G): 13.385 ----- ----- ----- ----- -0.551 RESID 169 (D): 2.340 ----- ----- ----- ----- 0.673 RESID 170 (A): -0.919 -0.287 ----- ----- ----- -0.248 RESID 171 (H): -1.183 0.831 ----- ----- ----- 0.423 RESID 172 (F): -2.224 ----- ----- ----- ----- 0.072 RESID 173 (D): 1.942 -0.987 ----- ----- ----- -0.638 RESID 174 (E): 5.224 ----- ----- ----- ----- 0.963 RESID 175 (D): -1.309 0.067 ----- ----- ----- 0.331 RESID 176 (E): -2.437 ----- ----- ----- ----- -0.643 RESID 177 (R): -4.863 0.311 ----- ----- ----- -0.766 RESID 178 (W): 3.931 -0.626 ----- ----- ----- 0.203 RESID 179 (T): -0.779 0.314 ----- ----- ----- 0.522 RESID 180 (D): -2.058 -0.427 ----- ----- ----- -0.034 RESID 181 (G): 1.902 ----- ----- ----- ----- 0.424 RESID 182 (S): -2.420 0.171 ----- ----- ----- 0.135 RESID 183 (S): 1.165 ----- ----- ----- ----- -1.018 RESID 184 (L): 3.431 -0.083 ----- ----- ----- 0.820 RESID 185 (G): 2.658 ----- ----- ----- ----- 0.607 RESID 186 (I): 2.717 -0.349 ----- ----- ----- 0.504 RESID 187 (N): 2.746 -0.275 ----- ----- ----- -0.043 RESID 188 (F): 2.086 0.207 ----- ----- ----- 0.171 RESID 189 (L): -1.794 0.065 ----- ----- ----- 0.513 RESID 191 (A): -0.475 0.175 ----- ----- ----- 0.471 RESID 192 (A): 0.029 -0.046 ----- ----- ----- 0.772 RESID 193 (T): 2.670 -0.069 ----- ----- ----- 0.457 RESID 194 (H): 0.014 -0.218 ----- ----- ----- -0.557 RESID 195 (A): 0.174 -0.010 ----- ----- ----- 0.983 RESID 196 (L): -2.144 -0.280 ----- ----- ----- -0.138 RESID 197 (G): 0.170 ----- ----- ----- ----- -0.490 RESID 198 (H): 0.240 0.370 ----- ----- ----- -0.826 RESID 199 (S): 2.992 0.026 ----- ----- ----- 0.030 RESID 200 (L): -3.982 ----- ----- ----- ----- -0.344 RESID 201 (G): 3.732 ----- ----- ----- ----- 0.110 RESID 202 (M): -0.171 0.036 ----- ----- ----- 0.194 RESID 203 (G): 1.688 ----- ----- ----- ----- -0.067 RESID 204 (H): -2.192 0.283 ----- ----- ----- 0.067 RESID 205 (S): 0.035 -0.064 ----- ----- ----- -1.516 RESID 206 (S): -0.514 -1.102 ----- ----- ----- -0.341 RESID 207 (D): 2.429 ----- ----- ----- ----- 0.888 RESID 209 (N): -0.121 -0.100 ----- ----- ----- -0.222 RESID 210 (A): 1.733 -0.278 ----- ----- ----- 1.055 RESID 211 (V): 10.564 0.911 ----- ----- ----- 3.011 RESID 212 (M): 2.893 ----- ----- ----- ----- 0.279 RESID 213 (Y): 3.338 ----- ----- ----- ----- 0.375 RESID 215 (T): -5.112 0.819 ----- ----- ----- -1.015 RESID 216 (Y): -1.655 ----- ----- ----- ----- 0.149 RESID 217 (G): 7.664 ----- ----- ----- ----- -0.336 RESID 218 (N): 5.278 -0.136 ----- ----- ----- -0.353 RESID 219 (G): 2.445 ----- ----- ----- ----- 0.327 RESID 220 (D): 0.866 ----- ----- ----- ----- -0.020 RESID 222 (Q): -5.957 ----- ----- ----- ----- -0.490 RESID 223 (N): 1.799 ----- ----- ----- ----- -0.236 RESID 225 (K): -3.627 -0.035 ----- ----- ----- -0.184 RESID 226 (L): -2.145 -0.350 ----- ----- ----- -0.465 RESID 227 (S): 1.348 0.204 ----- ----- ----- 1.231 RESID 228 (Q): ----- 0.359 ----- ----- ----- ----- RESID 229 (D): ----- -0.055 ----- ----- ----- -0.345 RESID 230 (D): 1.493 -0.226 ----- ----- ----- -0.193 RESID 231 (I): 0.444 -0.133 ----- ----- ----- 0.723 RESID 232 (K): -1.557 0.027 ----- ----- ----- 0.626 RESID 233 (G): -0.042 ----- ----- ----- ----- 0.141 RESID 234 (I): 3.607 ----- ----- ----- ----- 0.832 RESID 235 (Q): 3.972 0.200 ----- ----- ----- 0.274 RESID 236 (K): 5.676 ----- ----- ----- ----- 0.532 RESID 237 (L): -0.771 -0.195 ----- ----- ----- -0.445 RESID 238 (Y): -1.567 -0.060 ----- ----- ----- -0.208 RESID 239 (G): 3.211 ----- ----- ----- ----- 0.951 RESID 240 (K): -5.664 0.383 ----- ----- ----- -0.586 RESID 241 (R): -1.836 ----- ----- ----- ----- -0.818 RESID 242 (S): 18.111 ----- ----- ----- ----- 0.773 DATA CS_STAT_INFO N RMS: 3.565 ppm Count: 212 Average Difference: -0.449 +/- 3.545 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 205 Average Difference: 0.016 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 215 Average Difference: -0.080 +/- 0.688 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 121.531 0.159 RESID 3 (E): H 8.332 8.332 8.704 -0.372 RESID 4 (A): N 124.526 124.526 120.233 4.293 RESID 4 (A): H 8.111 8.111 8.351 -0.240 RESID 5 (G): N 108.229 108.229 104.120 4.109 RESID 5 (G): H 8.286 8.286 8.120 0.166 RESID 6 (G): N 108.867 108.867 108.141 0.726 RESID 6 (G): H 8.239 8.239 8.224 0.015 RESID 7 (M): N 119.984 119.984 119.534 0.450 RESID 7 (M): H 8.044 8.044 7.472 0.572 RESID 8 (S): N 118.771 118.771 118.672 0.099 RESID 8 (S): HA 4.239 4.239 4.668 -0.429 RESID 8 (S): H 8.738 8.738 8.146 0.592 RESID 9 (E): N 122.551 122.551 120.800 1.751 RESID 9 (E): HA 4.252 4.252 4.351 -0.099 RESID 9 (E): H 8.919 8.919 8.985 -0.066 RESID 10 (L): N 120.638 120.638 120.085 0.553 RESID 10 (L): H 8.017 8.017 7.595 0.422 RESID 11 (Q): N 119.889 119.889 118.619 1.270 RESID 11 (Q): HA 4.134 4.134 3.909 0.225 RESID 11 (Q): H 7.807 7.807 8.404 -0.597 RESID 12 (W): N 120.951 120.951 120.216 0.735 RESID 12 (W): H 8.202 8.202 7.647 0.555 RESID 13 (E): N 121.870 121.870 118.548 3.322 RESID 13 (E): H 8.436 8.436 7.864 0.572 RESID 14 (Q): N 120.646 120.646 118.281 2.365 RESID 14 (Q): HA 4.169 4.169 4.081 0.088 RESID 14 (Q): H 8.159 8.159 8.500 -0.341 RESID 15 (A): N 123.216 123.216 122.614 0.602 RESID 15 (A): HA 4.338 4.338 4.317 0.021 RESID 15 (A): H 8.355 8.355 7.535 0.819 RESID 16 (Q): N 117.766 117.766 117.352 0.414 RESID 16 (Q): HA 3.705 3.705 4.031 -0.326 RESID 16 (Q): H 8.440 8.440 8.450 -0.010 RESID 17 (D): N 120.090 120.090 119.909 0.181 RESID 17 (D): HA 4.463 4.463 4.376 0.087 RESID 17 (D): H 7.899 7.899 7.722 0.177 RESID 18 (Y): N 122.296 122.296 121.163 1.133 RESID 18 (Y): H 8.264 8.264 7.409 0.855 RESID 19 (L): N 117.675 117.675 119.129 -1.454 RESID 19 (L): HA 4.125 4.125 3.527 0.598 RESID 19 (L): H 8.687 8.687 8.037 0.650 RESID 20 (K): N 124.620 124.620 117.513 7.107 RESID 20 (K): HA 4.143 4.143 3.978 0.165 RESID 20 (K): H 8.790 8.790 7.282 1.508 RESID 21 (R): N 117.608 117.608 116.549 1.059 RESID 21 (R): HA 3.697 3.697 3.843 -0.146 RESID 21 (R): H 7.835 7.835 7.112 0.723 RESID 22 (F): N 112.136 112.136 116.459 -4.323 RESID 22 (F): H 8.003 8.003 6.926 1.077 RESID 23 (Y): N 116.244 116.244 117.397 -1.153 RESID 23 (Y): H 7.678 7.678 7.794 -0.116 RESID 24 (L): N 115.582 115.582 117.026 -1.444 RESID 24 (L): HA 4.135 4.135 4.077 0.058 RESID 24 (L): H 7.238 7.238 8.181 -0.943 RESID 25 (Y): N 119.996 119.996 119.283 0.713 RESID 25 (Y): HA 4.405 4.405 4.664 -0.259 RESID 25 (Y): H 7.826 7.826 7.597 0.229 RESID 26 (D): N 129.292 129.292 122.159 7.133 RESID 26 (D): HA 4.461 4.461 4.679 -0.218 RESID 26 (D): H 8.121 8.121 7.376 0.745 RESID 28 (E): N 122.115 122.115 119.903 2.212 RESID 28 (E): HA 4.281 4.281 4.269 0.012 RESID 28 (E): H 8.262 8.262 7.779 0.482 RESID 29 (T): N 114.171 114.171 113.776 0.395 RESID 29 (T): HA 4.222 4.222 4.221 0.001 RESID 29 (T): H 7.496 7.496 8.008 -0.512 RESID 30 (K): N 123.019 123.019 122.766 0.253 RESID 30 (K): HA 4.218 4.218 4.156 0.062 RESID 30 (K): H 8.154 8.154 7.518 0.636 RESID 32 (A): N 126.481 126.481 126.567 -0.086 RESID 32 (A): HA 4.250 4.250 3.984 0.266 RESID 32 (A): H 8.424 8.424 8.638 -0.214 RESID 33 (N): N 116.834 116.834 113.626 3.208 RESID 33 (N): HA 4.698 4.698 4.727 -0.029 RESID 33 (N): H 8.312 8.312 8.553 -0.241 RESID 34 (S): N 116.960 116.960 118.004 -1.044 RESID 34 (S): HA 4.522 4.522 4.222 0.300 RESID 34 (S): H 8.112 8.112 7.935 0.177 RESID 35 (L): N 125.335 125.335 122.922 2.413 RESID 35 (L): HA 3.551 3.551 4.056 -0.505 RESID 35 (L): H 8.324 8.324 7.991 0.333 RESID 36 (E): N 119.302 119.302 119.673 -0.371 RESID 36 (E): HA 3.943 3.943 3.957 -0.014 RESID 36 (E): H 8.239 8.239 7.798 0.441 RESID 37 (A): N 120.683 120.683 121.280 -0.597 RESID 37 (A): HA 4.047 4.047 4.093 -0.046 RESID 37 (A): H 7.898 7.898 7.603 0.295 RESID 38 (K): N 119.470 119.470 119.293 0.177 RESID 38 (K): HA 4.333 4.333 4.117 0.216 RESID 38 (K): H 8.217 8.217 7.769 0.448 RESID 39 (L): N 122.664 122.664 119.278 3.386 RESID 39 (L): HA 3.914 3.914 4.073 -0.159 RESID 39 (L): H 8.658 8.658 8.324 0.334 RESID 40 (K): N 118.301 118.301 118.439 -0.138 RESID 40 (K): HA 4.673 4.673 3.995 0.678 RESID 40 (K): H 8.221 8.221 7.607 0.614 RESID 41 (E): N 121.462 121.462 120.703 0.759 RESID 41 (E): HA 4.068 4.068 4.198 -0.130 RESID 41 (E): H 7.736 7.736 7.764 -0.028 RESID 42 (M): N 123.761 123.761 119.663 4.098 RESID 42 (M): HA 4.046 4.046 4.089 -0.043 RESID 42 (M): H 7.672 7.672 8.179 -0.507 RESID 43 (Q): N 120.035 120.035 118.639 1.396 RESID 43 (Q): HA 3.796 3.796 3.904 -0.108 RESID 43 (Q): H 8.904 8.904 8.962 -0.058 RESID 44 (K): N 119.131 119.131 119.869 -0.738 RESID 44 (K): HA 4.052 4.052 4.084 -0.032 RESID 44 (K): H 8.511 8.511 7.909 0.602 RESID 45 (F): N 123.544 123.544 119.465 4.079 RESID 45 (F): HA 3.850 3.850 4.398 -0.548 RESID 45 (F): H 8.438 8.438 8.339 0.099 RESID 46 (F): N 112.789 112.789 117.092 -4.303 RESID 46 (F): HA 4.582 4.582 4.568 0.014 RESID 46 (F): H 8.273 8.273 8.188 0.085 RESID 47 (G): N 110.408 110.408 107.183 3.225 RESID 47 (G): H 7.922 7.922 7.385 0.537 RESID 48 (L): N 121.853 121.853 122.880 -1.027 RESID 48 (L): H 8.747 8.747 8.052 0.695 RESID 49 (P): HA 4.201 4.201 4.356 -0.155 RESID 50 (I): N 127.000 127.000 119.630 7.370 RESID 50 (I): H 8.529 8.529 7.684 0.845 RESID 51 (T): N 116.519 116.519 117.144 -0.625 RESID 51 (T): H 7.980 7.980 8.454 -0.474 RESID 52 (G): N 112.725 112.725 116.576 -3.851 RESID 52 (G): H 9.483 9.483 9.815 -0.332 RESID 53 (M): N 116.735 116.735 120.487 -3.752 RESID 53 (M): HA 4.044 4.044 4.562 -0.518 RESID 53 (M): H 7.969 7.969 8.578 -0.609 RESID 54 (L): N 122.602 122.602 127.299 -4.697 RESID 54 (L): HA 3.706 3.706 4.815 -1.109 RESID 54 (L): H 7.926 7.926 8.465 -0.539 RESID 55 (N): N 115.755 115.755 119.325 -3.570 RESID 55 (N): HA 4.740 4.740 4.996 -0.256 RESID 55 (N): H 6.555 6.555 8.223 -1.668 RESID 56 (S): N 121.450 121.450 119.233 2.217 RESID 56 (S): HA 4.662 4.662 3.823 0.839 RESID 56 (S): H 8.205 8.205 8.911 -0.706 RESID 57 (R): N 123.219 123.219 122.300 0.919 RESID 57 (R): HA 4.206 4.206 4.027 0.179 RESID 57 (R): H 7.883 7.883 7.976 -0.093 RESID 58 (V): N 118.843 118.843 118.198 0.645 RESID 58 (V): HA 3.300 3.300 3.709 -0.409 RESID 58 (V): H 7.594 7.594 7.817 -0.223 RESID 59 (I): N 119.212 119.212 119.865 -0.653 RESID 59 (I): HA 3.469 3.469 3.672 -0.203 RESID 59 (I): H 7.326 7.326 7.265 0.061 RESID 60 (E): N 119.544 119.544 120.338 -0.794 RESID 60 (E): H 7.880 7.880 7.555 0.325 RESID 61 (I): N 118.812 118.812 115.326 3.486 RESID 61 (I): HA 3.442 3.442 3.276 0.166 RESID 61 (I): H 7.217 7.217 7.593 -0.376 RESID 62 (M): N 120.202 120.202 117.789 2.413 RESID 62 (M): HA 3.419 3.419 4.167 -0.748 RESID 62 (M): H 7.820 7.820 7.234 0.586 RESID 63 (Q): N 116.274 116.274 115.418 0.856 RESID 63 (Q): HA 4.241 4.241 4.363 -0.122 RESID 63 (Q): H 7.442 7.442 7.849 -0.407 RESID 64 (K): N 121.450 121.450 122.738 -1.288 RESID 64 (K): HA 4.499 4.499 4.193 0.306 RESID 64 (K): H 7.474 7.474 7.366 0.108 RESID 66 (R): N 113.173 113.173 119.964 -6.791 RESID 66 (R): HA 4.439 4.439 4.543 -0.104 RESID 66 (R): H 8.151 8.151 8.343 -0.192 RESID 67 (C): N 121.794 121.794 118.465 3.329 RESID 67 (C): HA 4.420 4.420 5.044 -0.624 RESID 67 (C): H 7.709 7.709 8.486 -0.777 RESID 68 (G): N 116.255 116.255 109.325 6.930 RESID 68 (G): H 9.707 9.707 8.437 1.270 RESID 69 (V): N 126.541 126.541 114.611 11.930 RESID 69 (V): HA 3.807 3.807 4.320 -0.513 RESID 69 (V): H 9.118 9.118 6.956 2.162 RESID 71 (D): N 119.114 119.114 127.604 -8.490 RESID 71 (D): HA 4.483 4.483 4.671 -0.188 RESID 71 (D): H 8.067 8.067 8.688 -0.621 RESID 72 (V): N 112.988 112.988 118.922 -5.934 RESID 72 (V): HA 4.281 4.281 4.143 0.138 RESID 72 (V): H 6.438 6.438 7.187 -0.749 RESID 73 (A): N 125.902 125.902 125.984 -0.082 RESID 73 (A): HA 4.267 4.267 4.335 -0.068 RESID 73 (A): H 8.171 8.171 8.417 -0.246 RESID 74 (E): N 120.835 120.835 123.492 -2.657 RESID 74 (E): HA 4.083 4.083 4.524 -0.441 RESID 74 (E): H 8.385 8.385 7.917 0.468 RESID 75 (Y): N 121.820 121.820 119.671 2.149 RESID 75 (Y): HA 4.394 4.394 4.401 -0.007 RESID 75 (Y): H 8.102 8.102 8.780 -0.678 RESID 76 (S): N 117.881 117.881 115.334 2.547 RESID 76 (S): H 7.718 7.718 8.457 -0.739 RESID 77 (L): N 123.835 123.835 123.132 0.703 RESID 77 (L): HA 4.092 4.092 4.682 -0.590 RESID 77 (L): H 8.033 8.033 7.703 0.330 RESID 78 (F): N 118.893 118.893 120.888 -1.995 RESID 78 (F): HA 4.845 4.845 5.016 -0.171 RESID 78 (F): H 7.822 7.822 8.056 -0.234 RESID 79 (P): HA 4.331 4.331 4.350 -0.019 RESID 80 (N): N 118.184 118.184 120.502 -2.318 RESID 80 (N): HA 4.680 4.680 4.668 0.012 RESID 80 (N): H 8.106 8.106 8.358 -0.252 RESID 81 (S): HA 4.636 4.636 4.635 0.001 RESID 83 (K): N 114.696 114.696 120.666 -5.970 RESID 83 (K): HA 4.223 4.223 4.714 -0.491 RESID 83 (K): H 7.361 7.361 7.951 -0.590 RESID 84 (W): N 122.459 122.459 121.088 1.371 RESID 84 (W): HA 4.003 4.003 4.859 -0.856 RESID 84 (W): H 8.020 8.020 8.189 -0.169 RESID 85 (T): N 113.482 113.482 115.385 -1.903 RESID 85 (T): HA 4.586 4.586 4.279 0.307 RESID 85 (T): H 8.833 8.833 8.562 0.271 RESID 86 (S): N 117.316 117.316 114.212 3.104 RESID 86 (S): HA 4.665 4.665 4.603 0.062 RESID 86 (S): H 7.724 7.724 7.602 0.122 RESID 87 (K): N 120.411 120.411 124.066 -3.655 RESID 87 (K): HA 4.139 4.139 4.139 -0.000 RESID 87 (K): H 8.312 8.312 8.769 -0.457 RESID 88 (V): N 117.674 117.674 120.878 -3.204 RESID 88 (V): HA 4.651 4.651 4.549 0.102 RESID 88 (V): H 7.425 7.425 7.277 0.148 RESID 89 (V): N 131.493 131.493 127.803 3.690 RESID 89 (V): HA 4.141 4.141 4.432 -0.291 RESID 89 (V): H 8.574 8.574 8.719 -0.145 RESID 90 (T): N 118.245 118.245 117.621 0.624 RESID 90 (T): HA 5.627 5.627 5.679 -0.052 RESID 90 (T): H 9.021 9.021 9.526 -0.505 RESID 91 (Y): N 118.267 118.267 118.126 0.141 RESID 91 (Y): HA 5.674 5.674 5.759 -0.085 RESID 91 (Y): H 8.555 8.555 8.663 -0.108 RESID 92 (R): N 120.260 120.260 120.385 -0.125 RESID 92 (R): HA 4.646 4.646 4.926 -0.280 RESID 92 (R): H 8.513 8.513 8.335 0.178 RESID 93 (I): N 128.361 128.361 125.529 2.832 RESID 93 (I): HA 4.619 4.619 4.768 -0.149 RESID 93 (I): H 8.878 8.878 8.947 -0.069 RESID 94 (V): N 126.374 126.374 128.004 -1.630 RESID 94 (V): HA 4.000 4.000 4.242 -0.242 RESID 94 (V): H 9.492 9.492 9.095 0.397 RESID 95 (S): N 113.303 113.303 114.928 -1.625 RESID 95 (S): HA 4.705 4.705 4.796 -0.091 RESID 95 (S): H 7.431 7.431 7.722 -0.291 RESID 96 (Y): N 117.054 117.054 117.729 -0.675 RESID 96 (Y): H 8.255 8.255 7.852 0.403 RESID 98 (R): N 128.445 128.445 122.715 5.730 RESID 98 (R): HA 4.338 4.338 4.131 0.207 RESID 98 (R): H 8.964 8.964 8.988 -0.024 RESID 99 (D): N 120.412 120.412 118.461 1.951 RESID 99 (D): HA 4.335 4.335 4.568 -0.233 RESID 99 (D): H 8.695 8.695 8.433 0.262 RESID 100 (L): N 116.851 116.851 120.010 -3.159 RESID 100 (L): HA 4.933 4.933 4.785 0.148 RESID 100 (L): H 6.902 6.902 7.303 -0.401 RESID 102 (H): HA 4.167 4.167 3.202 0.965 RESID 103 (I): N 115.469 115.469 114.810 0.659 RESID 103 (I): HA 4.173 4.173 3.719 0.454 RESID 103 (I): H 8.296 8.296 7.884 0.412 RESID 104 (T): N 119.413 119.413 112.757 6.656 RESID 104 (T): HA 4.019 4.019 3.832 0.187 RESID 104 (T): H 6.915 6.915 7.828 -0.913 RESID 105 (V): N 123.232 123.232 118.393 4.839 RESID 105 (V): HA 3.414 3.414 3.513 -0.099 RESID 105 (V): H 7.379 7.379 7.434 -0.055 RESID 106 (D): N 120.160 120.160 120.497 -0.337 RESID 106 (D): H 8.615 8.615 7.505 1.110 RESID 107 (R): N 121.041 121.041 118.049 2.992 RESID 107 (R): HA 4.090 4.090 4.139 -0.049 RESID 107 (R): H 8.372 8.372 8.110 0.262 RESID 108 (L): N 121.644 121.644 119.540 2.104 RESID 108 (L): HA 4.253 4.253 4.198 0.055 RESID 108 (L): H 8.768 8.768 7.774 0.994 RESID 109 (V): N 120.347 120.347 114.756 5.591 RESID 109 (V): HA 3.371 3.371 3.715 -0.344 RESID 109 (V): H 8.762 8.762 8.501 0.261 RESID 110 (S): N 112.949 112.949 119.012 -6.063 RESID 110 (S): HA 4.270 4.270 4.118 0.152 RESID 110 (S): H 7.605 7.605 7.813 -0.208 RESID 111 (K): N 122.434 122.434 121.080 1.354 RESID 111 (K): HA 4.042 4.042 4.012 0.030 RESID 111 (K): H 8.146 8.146 7.697 0.449 RESID 112 (A): N 124.099 124.099 121.319 2.780 RESID 112 (A): HA 4.077 4.077 4.034 0.043 RESID 112 (A): H 8.270 8.270 7.323 0.947 RESID 113 (L): N 116.251 116.251 117.719 -1.468 RESID 113 (L): HA 3.722 3.722 3.764 -0.042 RESID 113 (L): H 8.019 8.019 8.141 -0.122 RESID 114 (N): N 116.659 116.659 116.430 0.229 RESID 114 (N): HA 4.529 4.529 4.533 -0.004 RESID 114 (N): H 8.197 8.197 8.589 -0.392 RESID 115 (M): N 122.118 122.118 120.073 2.045 RESID 115 (M): HA 4.013 4.013 4.086 -0.073 RESID 115 (M): H 7.918 7.918 7.249 0.669 RESID 116 (W): N 117.117 117.117 117.058 0.059 RESID 116 (W): HA 4.510 4.510 4.684 -0.174 RESID 116 (W): H 6.773 6.773 7.816 -1.043 RESID 117 (G): N 104.656 104.656 106.877 -2.221 RESID 117 (G): H 9.305 9.305 8.584 0.721 RESID 118 (K): N 118.567 118.567 119.287 -0.720 RESID 118 (K): HA 4.177 4.177 4.369 -0.192 RESID 118 (K): H 7.947 7.947 7.638 0.309 RESID 119 (E): N 113.899 113.899 118.868 -4.969 RESID 119 (E): HA 4.808 4.808 4.433 0.375 RESID 119 (E): H 7.773 7.773 7.701 0.072 RESID 120 (I): N 111.215 111.215 119.479 -8.264 RESID 120 (I): HA 5.321 5.321 4.913 0.408 RESID 120 (I): H 7.528 7.528 8.541 -1.013 RESID 121 (P): HA 4.621 4.621 4.530 0.091 RESID 122 (L): N 121.481 121.481 121.154 0.327 RESID 122 (L): HA 4.292 4.292 3.980 0.312 RESID 122 (L): H 6.815 6.815 7.708 -0.893 RESID 123 (H): N 120.769 120.769 124.032 -3.263 RESID 123 (H): HA 4.592 4.592 4.663 -0.071 RESID 123 (H): H 7.709 7.709 8.771 -1.062 RESID 124 (F): N 120.530 120.530 121.905 -1.375 RESID 124 (F): HA 5.812 5.812 5.587 0.225 RESID 124 (F): H 8.306 8.306 8.828 -0.522 RESID 125 (R): N 123.891 123.891 125.136 -1.245 RESID 125 (R): HA 4.653 4.653 4.828 -0.175 RESID 125 (R): H 8.408 8.408 8.497 -0.089 RESID 126 (K): N 130.178 130.178 124.547 5.631 RESID 126 (K): HA 3.361 3.361 4.109 -0.748 RESID 126 (K): H 8.468 8.468 8.358 0.110 RESID 127 (V): N 125.180 125.180 124.039 1.141 RESID 127 (V): HA 4.508 4.508 4.178 0.330 RESID 127 (V): H 8.679 8.679 8.663 0.016 RESID 128 (V): N 117.584 117.584 117.873 -0.289 RESID 128 (V): HA 4.286 4.286 4.239 0.047 RESID 128 (V): H 8.469 8.469 8.326 0.143 RESID 129 (W): N 119.805 119.805 119.186 0.619 RESID 129 (W): HA 4.686 4.686 4.810 -0.124 RESID 129 (W): H 7.447 7.447 7.730 -0.283 RESID 130 (G): N 109.844 109.844 111.224 -1.380 RESID 130 (G): H 8.072 8.072 8.270 -0.198 RESID 131 (T): N 116.125 116.125 109.611 6.514 RESID 131 (T): HA 4.123 4.123 4.299 -0.176 RESID 131 (T): H 8.196 8.196 8.461 -0.265 RESID 132 (A): N 129.613 129.613 124.490 5.123 RESID 132 (A): HA 4.511 4.511 4.529 -0.018 RESID 132 (A): H 7.919 7.919 8.062 -0.143 RESID 133 (D): N 123.004 123.004 119.239 3.765 RESID 133 (D): HA 4.442 4.442 4.645 -0.203 RESID 133 (D): H 8.248 8.248 8.209 0.039 RESID 134 (I): N 125.478 125.478 120.840 4.638 RESID 134 (I): HA 4.093 4.093 4.499 -0.406 RESID 134 (I): H 8.804 8.804 7.888 0.916 RESID 135 (M): N 127.471 127.471 126.825 0.646 RESID 135 (M): HA 5.194 5.194 5.003 0.191 RESID 135 (M): H 7.437 7.437 9.397 -1.960 RESID 136 (I): N 125.040 125.040 124.971 0.069 RESID 136 (I): HA 5.577 5.577 4.637 0.940 RESID 136 (I): H 9.085 9.085 9.367 -0.282 RESID 137 (G): N 112.059 112.059 113.680 -1.621 RESID 137 (G): H 8.568 8.568 8.567 0.001 RESID 138 (F): N 119.447 119.447 120.668 -1.221 RESID 138 (F): HA 5.454 5.454 5.475 -0.021 RESID 138 (F): H 7.861 7.861 8.406 -0.545 RESID 139 (A): N 123.657 123.657 126.789 -3.132 RESID 139 (A): HA 4.735 4.735 4.823 -0.088 RESID 139 (A): H 8.939 8.939 9.100 -0.161 RESID 140 (R): N 118.688 118.688 119.893 -1.205 RESID 140 (R): HA 5.074 5.074 4.692 0.382 RESID 140 (R): H 8.563 8.563 8.649 -0.086 RESID 141 (G): N 108.964 108.964 110.509 -1.545 RESID 141 (G): H 9.018 9.018 9.338 -0.320 RESID 143 (H): N 120.218 120.218 114.662 5.556 RESID 143 (H): H 8.998 8.998 7.859 1.139 RESID 145 (D): N 117.684 117.684 122.053 -4.369 RESID 145 (D): HA 4.700 4.700 4.880 -0.180 RESID 145 (D): H 7.088 7.088 7.952 -0.864 RESID 146 (S): HA 4.140 4.140 4.202 -0.062 RESID 146 (S): H 8.220 8.220 8.364 -0.144 RESID 147 (Y): N 120.867 120.867 117.515 3.352 RESID 147 (Y): HA 4.788 4.788 4.262 0.526 RESID 147 (Y): H 7.459 7.459 8.090 -0.631 RESID 149 (F): N 120.630 120.630 120.628 0.002 RESID 149 (F): H 8.018 8.018 8.467 -0.449 RESID 150 (D): N 115.626 115.626 118.270 -2.644 RESID 150 (D): HA 4.843 4.843 3.935 0.908 RESID 150 (D): H 7.543 7.543 7.487 0.056 RESID 151 (G): N 110.700 110.700 111.299 -0.599 RESID 151 (G): H 9.074 9.074 7.977 1.097 RESID 152 (P): HA 4.026 4.026 4.302 -0.276 RESID 153 (G): N 118.786 118.786 110.383 8.403 RESID 153 (G): H 11.385 11.385 8.467 2.918 RESID 154 (N): N 120.613 120.613 117.715 2.898 RESID 154 (N): HA 4.198 4.198 4.369 -0.171 RESID 154 (N): H 9.225 9.225 8.383 0.842 RESID 155 (T): N 118.700 118.700 115.898 2.802 RESID 155 (T): HA 5.542 5.542 4.376 1.166 RESID 155 (T): H 9.519 9.519 8.324 1.195 RESID 156 (L): N 122.765 122.765 117.882 4.883 RESID 156 (L): HA 4.942 4.942 5.228 -0.286 RESID 156 (L): H 8.500 8.500 8.243 0.257 RESID 157 (A): N 115.545 115.545 119.744 -4.199 RESID 157 (A): HA 5.007 5.007 5.271 -0.264 RESID 157 (A): H 7.545 7.545 7.427 0.118 RESID 158 (H): N 111.868 111.868 115.148 -3.280 RESID 158 (H): HA 4.617 4.617 4.758 -0.141 RESID 158 (H): H 8.774 8.774 8.329 0.445 RESID 159 (A): N 118.565 118.565 122.155 -3.590 RESID 159 (A): HA 4.657 4.657 4.463 0.194 RESID 159 (A): H 6.114 6.114 8.075 -1.961 RESID 160 (F): N 118.042 118.042 120.477 -2.435 RESID 160 (F): HA 4.481 4.481 4.904 -0.423 RESID 160 (F): H 7.897 7.897 8.691 -0.794 RESID 161 (A): N 123.548 123.548 124.683 -1.135 RESID 161 (A): HA 4.483 4.483 4.715 -0.232 RESID 161 (A): H 8.089 8.089 8.593 -0.504 RESID 162 (P): HA 2.871 2.871 3.582 -0.711 RESID 163 (G): N 107.255 107.255 110.895 -3.640 RESID 163 (G): H 5.992 5.992 7.156 -1.164 RESID 165 (G): H 9.149 9.149 8.585 0.564 RESID 166 (L): HA 4.153 4.153 4.296 -0.143 RESID 167 (G): N 103.338 103.338 104.108 -0.770 RESID 167 (G): H 7.774 7.774 7.357 0.417 RESID 168 (G): N 121.031 121.031 109.013 12.018 RESID 168 (G): H 7.685 7.685 7.960 -0.275 RESID 169 (D): N 123.703 123.703 123.487 0.216 RESID 169 (D): H 8.578 8.578 7.941 0.637 RESID 170 (A): N 119.569 119.569 121.724 -2.155 RESID 170 (A): HA 4.704 4.704 4.503 0.201 RESID 170 (A): H 8.371 8.371 8.343 0.028 RESID 171 (H): N 120.286 120.286 118.766 1.520 RESID 171 (H): HA 5.730 5.730 5.204 0.526 RESID 171 (H): H 8.513 8.513 8.451 0.062 RESID 172 (F): N 120.919 120.919 122.304 -1.385 RESID 172 (F): H 8.457 8.457 8.839 -0.382 RESID 173 (D): N 123.993 123.993 121.736 2.257 RESID 173 (D): HA 3.896 3.896 5.228 -1.332 RESID 173 (D): H 7.915 7.915 9.037 -1.122 RESID 174 (E): N 132.684 132.684 127.109 5.575 RESID 174 (E): H 9.461 9.461 9.113 0.348 RESID 175 (D): N 117.313 117.313 118.467 -1.154 RESID 175 (D): HA 4.797 4.797 4.862 -0.065 RESID 175 (D): H 8.756 8.756 8.104 0.652 RESID 176 (E): N 116.511 116.511 119.501 -2.990 RESID 176 (E): H 7.154 7.154 7.503 -0.349 RESID 177 (R): N 121.920 121.920 124.617 -2.697 RESID 177 (R): HA 4.625 4.625 4.525 0.100 RESID 177 (R): H 7.555 7.555 8.443 -0.888 RESID 178 (W): N 129.182 129.182 126.242 2.940 RESID 178 (W): HA 5.113 5.113 5.427 -0.314 RESID 178 (W): H 8.788 8.788 8.865 -0.077 RESID 179 (T): N 112.874 112.874 114.092 -1.218 RESID 179 (T): HA 5.015 5.015 4.782 0.233 RESID 179 (T): H 8.946 8.946 8.582 0.364 RESID 180 (D): N 121.969 121.969 124.971 -3.002 RESID 180 (D): HA 4.422 4.422 4.783 -0.361 RESID 180 (D): H 8.478 8.478 8.585 -0.107 RESID 181 (G): N 110.059 110.059 107.890 2.169 RESID 181 (G): H 8.572 8.572 8.226 0.346 RESID 182 (S): N 115.564 115.564 116.809 -1.245 RESID 182 (S): HA 4.599 4.599 4.698 -0.099 RESID 182 (S): H 8.173 8.173 8.161 0.012 RESID 183 (S): N 117.066 117.066 114.651 2.415 RESID 183 (S): H 7.819 7.819 8.205 -0.386 RESID 184 (L): N 121.954 121.954 120.071 1.883 RESID 184 (L): HA 4.362 4.362 4.416 -0.054 RESID 184 (L): H 8.104 8.104 8.034 0.070 RESID 185 (G): N 108.989 108.989 106.096 2.893 RESID 185 (G): H 7.954 7.954 7.530 0.424 RESID 186 (I): N 123.084 123.084 120.554 2.530 RESID 186 (I): HA 3.779 3.779 4.137 -0.358 RESID 186 (I): H 8.878 8.878 8.276 0.602 RESID 187 (N): N 126.999 126.999 126.087 0.912 RESID 187 (N): HA 4.396 4.396 4.687 -0.291 RESID 187 (N): H 8.575 8.575 8.692 -0.117 RESID 188 (F): N 129.819 129.819 128.046 1.773 RESID 188 (F): HA 4.591 4.591 4.525 0.066 RESID 188 (F): H 9.365 9.365 8.255 1.110 RESID 189 (L): N 119.292 119.292 121.213 -1.921 RESID 189 (L): HA 3.833 3.833 3.853 -0.020 RESID 189 (L): H 8.551 8.551 8.054 0.497 RESID 191 (A): N 120.347 120.347 123.255 -2.908 RESID 191 (A): HA 4.297 4.297 4.088 0.209 RESID 191 (A): H 7.973 7.973 7.777 0.196 RESID 192 (A): N 121.365 121.365 120.397 0.968 RESID 192 (A): HA 4.017 4.017 4.086 -0.069 RESID 192 (A): H 9.258 9.258 8.325 0.933 RESID 193 (T): N 117.027 117.027 114.853 2.174 RESID 193 (T): HA 3.825 3.825 4.060 -0.235 RESID 193 (T): H 8.209 8.209 7.701 0.508 RESID 194 (H): N 120.231 120.231 120.872 -0.641 RESID 194 (H): HA 4.233 4.233 4.331 -0.098 RESID 194 (H): H 7.805 7.805 7.778 0.027 RESID 195 (A): N 121.346 121.346 120.408 0.938 RESID 195 (A): HA 4.180 4.180 4.049 0.131 RESID 195 (A): H 8.693 8.693 7.843 0.850 RESID 196 (L): N 114.951 114.951 114.965 -0.014 RESID 196 (L): HA 4.158 4.158 4.500 -0.342 RESID 196 (L): H 8.714 8.714 7.695 1.019 RESID 197 (G): N 107.954 107.954 106.860 1.094 RESID 197 (G): H 7.540 7.540 7.466 0.074 RESID 198 (H): N 121.996 121.996 119.722 2.274 RESID 198 (H): HA 4.809 4.809 4.535 0.274 RESID 198 (H): H 7.205 7.205 7.354 -0.149 RESID 199 (S): N 118.570 118.570 114.702 3.868 RESID 199 (S): HA 4.448 4.448 4.637 -0.189 RESID 199 (S): H 7.886 7.886 8.109 -0.223 RESID 200 (L): N 114.779 114.779 118.027 -3.248 RESID 200 (L): H 7.106 7.106 7.131 -0.025 RESID 201 (G): N 108.350 108.350 106.012 2.338 RESID 201 (G): H 8.213 8.213 7.452 0.761 RESID 202 (M): N 119.623 119.623 120.375 -0.752 RESID 202 (M): HA 4.484 4.484 4.517 -0.033 RESID 202 (M): H 8.189 8.189 7.630 0.559 RESID 203 (G): N 109.770 109.770 108.930 0.840 RESID 203 (G): H 8.413 8.413 8.300 0.113 RESID 204 (H): N 115.793 115.793 117.864 -2.071 RESID 204 (H): HA 5.374 5.374 4.811 0.563 RESID 204 (H): H 8.383 8.383 8.387 -0.004 RESID 205 (S): N 115.497 115.497 113.840 1.657 RESID 205 (S): HA 4.721 4.721 4.815 -0.094 RESID 205 (S): H 7.223 7.223 8.753 -1.530 RESID 206 (S): N 119.268 119.268 118.058 1.210 RESID 206 (S): HA 3.721 3.721 4.567 -0.846 RESID 206 (S): H 8.290 8.290 8.683 -0.393 RESID 207 (D): N 126.656 126.656 123.171 3.485 RESID 207 (D): H 8.541 8.541 7.882 0.659 RESID 209 (N): N 115.911 115.911 116.701 -0.790 RESID 209 (N): HA 4.616 4.616 4.370 0.246 RESID 209 (N): H 8.374 8.374 8.016 0.358 RESID 210 (A): N 124.929 124.929 122.006 2.923 RESID 210 (A): HA 4.154 4.154 4.272 -0.118 RESID 210 (A): H 8.182 8.182 7.252 0.930 RESID 211 (V): N 130.383 130.383 121.207 9.176 RESID 211 (V): HA 4.250 4.250 3.707 0.543 RESID 211 (V): H 11.554 11.554 8.671 2.883 RESID 212 (M): N 113.319 113.319 116.028 -2.709 RESID 212 (M): H 7.741 7.741 7.800 -0.059 RESID 213 (Y): N 130.006 130.006 123.032 6.974 RESID 213 (Y): H 7.899 7.899 7.325 0.574 RESID 215 (T): N 104.747 104.747 106.702 -1.955 RESID 215 (T): HA 4.404 4.404 4.255 0.149 RESID 215 (T): H 6.402 6.402 7.803 -1.401 RESID 216 (Y): N 124.699 124.699 122.801 1.898 RESID 216 (Y): H 8.341 8.341 7.756 0.585 RESID 217 (G): N 116.288 116.288 111.326 4.962 RESID 217 (G): H 7.685 7.685 8.075 -0.390 RESID 218 (N): N 119.920 119.920 115.749 4.171 RESID 218 (N): HA 4.620 4.620 4.839 -0.219 RESID 218 (N): H 8.221 8.221 8.560 -0.339 RESID 219 (G): N 109.601 109.601 106.779 2.822 RESID 219 (G): H 8.072 8.072 7.998 0.074 RESID 220 (D): N 123.006 123.006 119.758 3.248 RESID 220 (D): H 8.280 8.280 8.052 0.228 RESID 222 (Q): N 116.642 116.642 116.965 -0.323 RESID 222 (Q): H 8.215 8.215 8.223 -0.009 RESID 223 (N): N 118.361 118.361 118.149 0.212 RESID 223 (N): H 7.970 7.970 7.979 -0.009 RESID 225 (K): N 122.215 122.215 125.863 -3.648 RESID 225 (K): HA 4.416 4.416 4.365 0.051 RESID 225 (K): H 7.656 7.656 7.639 0.017 RESID 226 (L): N 119.165 119.165 120.793 -1.628 RESID 226 (L): HA 4.088 4.088 4.555 -0.467 RESID 226 (L): H 7.984 7.984 8.294 -0.310 RESID 227 (S): N 120.520 120.520 115.373 5.147 RESID 227 (S): HA 4.676 4.676 4.345 0.331 RESID 227 (S): H 9.646 9.646 8.513 1.133 RESID 228 (Q): HA 4.674 4.674 4.287 0.387 RESID 229 (D): HA 4.374 4.374 4.479 -0.105 RESID 229 (D): H 8.113 8.113 8.091 0.022 RESID 230 (D): N 119.878 119.878 119.405 0.473 RESID 230 (D): HA 4.338 4.338 4.444 -0.106 RESID 230 (D): H 7.397 7.397 7.762 -0.365 RESID 231 (I): N 120.389 120.389 118.875 1.514 RESID 231 (I): HA 3.655 3.655 3.895 -0.240 RESID 231 (I): H 8.100 8.100 7.712 0.388 RESID 232 (K): N 119.084 119.084 120.722 -1.638 RESID 232 (K): HA 4.095 4.095 4.149 -0.054 RESID 232 (K): H 8.581 8.581 7.536 1.045 RESID 233 (G): N 106.424 106.424 108.517 -2.093 RESID 233 (G): H 8.061 8.061 7.680 0.381 RESID 234 (I): N 125.166 125.166 120.358 4.808 RESID 234 (I): H 8.517 8.517 7.627 0.890 RESID 235 (Q): N 122.969 122.969 119.812 3.157 RESID 235 (Q): HA 4.381 4.381 4.045 0.336 RESID 235 (Q): H 8.291 8.291 8.295 -0.004 RESID 236 (K): N 123.770 123.770 116.399 7.371 RESID 236 (K): H 8.035 8.035 7.838 0.197 RESID 237 (L): N 116.854 116.854 118.958 -2.104 RESID 237 (L): HA 3.959 3.959 4.299 -0.340 RESID 237 (L): H 6.886 6.886 7.368 -0.482 RESID 238 (Y): N 112.132 112.132 116.261 -4.129 RESID 238 (Y): HA 4.626 4.626 4.628 -0.002 RESID 238 (Y): H 7.459 7.459 8.207 -0.749 RESID 239 (G): N 110.898 110.898 106.570 4.328 RESID 239 (G): H 8.442 8.442 7.476 0.966 RESID 240 (K): N 114.400 114.400 120.257 -5.857 RESID 240 (K): HA 4.804 4.804 4.507 0.297 RESID 240 (K): H 7.865 7.865 8.403 -0.538 RESID 241 (R): N 123.851 123.851 123.684 0.167 RESID 241 (R): H 7.760 7.760 8.360 -0.600 RESID 242 (S): N 135.647 135.647 115.415 20.232 RESID 242 (S): H 9.158 9.158 8.559 0.599 N HA C CA CB H RESID 4 (A): 4.293 ----- ----- ----- ----- -0.240 RESID 5 (G): 4.109 ----- ----- ----- ----- 0.166 RESID 6 (G): 0.726 ----- ----- ----- ----- 0.015 RESID 7 (M): 0.450 ----- ----- ----- ----- 0.572 RESID 8 (S): 0.099 -0.429 ----- ----- ----- 0.592 RESID 9 (E): 1.751 -0.099 ----- ----- ----- -0.066 RESID 10 (L): 0.553 ----- ----- ----- ----- 0.422 RESID 11 (Q): 1.270 0.225 ----- ----- ----- -0.597 RESID 12 (W): 0.735 ----- ----- ----- ----- 0.555 RESID 13 (E): 3.322 ----- ----- ----- ----- 0.572 RESID 14 (Q): 2.365 0.088 ----- ----- ----- -0.341 RESID 15 (A): 0.602 0.021 ----- ----- ----- 0.819 RESID 16 (Q): 0.414 -0.326 ----- ----- ----- -0.010 RESID 17 (D): 0.181 0.087 ----- ----- ----- 0.177 RESID 18 (Y): 1.133 ----- ----- ----- ----- 0.855 RESID 19 (L): -1.454 0.598 ----- ----- ----- 0.650 RESID 20 (K): 7.107 0.165 ----- ----- ----- 1.508 RESID 21 (R): 1.059 -0.146 ----- ----- ----- 0.723 RESID 22 (F): -4.323 ----- ----- ----- ----- 1.077 RESID 23 (Y): -1.153 ----- ----- ----- ----- -0.116 RESID 24 (L): -1.444 0.058 ----- ----- ----- -0.943 RESID 25 (Y): 0.713 -0.259 ----- ----- ----- 0.229 RESID 26 (D): 7.133 -0.218 ----- ----- ----- 0.745 RESID 28 (E): 2.212 0.012 ----- ----- ----- 0.482 RESID 29 (T): 0.395 0.001 ----- ----- ----- -0.512 RESID 30 (K): 0.253 0.062 ----- ----- ----- 0.636 RESID 32 (A): -0.086 0.266 ----- ----- ----- -0.214 RESID 33 (N): 3.208 -0.029 ----- ----- ----- -0.241 RESID 34 (S): -1.044 0.300 ----- ----- ----- 0.177 RESID 35 (L): 2.413 -0.505 ----- ----- ----- 0.333 RESID 36 (E): -0.371 -0.014 ----- ----- ----- 0.441 RESID 37 (A): -0.597 -0.046 ----- ----- ----- 0.295 RESID 38 (K): 0.177 0.216 ----- ----- ----- 0.448 RESID 39 (L): 3.386 -0.159 ----- ----- ----- 0.334 RESID 40 (K): -0.138 0.678 ----- ----- ----- 0.614 RESID 41 (E): 0.759 -0.130 ----- ----- ----- -0.028 RESID 42 (M): 4.098 -0.043 ----- ----- ----- -0.507 RESID 43 (Q): 1.396 -0.108 ----- ----- ----- -0.058 RESID 44 (K): -0.738 -0.032 ----- ----- ----- 0.602 RESID 45 (F): 4.079 -0.548 ----- ----- ----- 0.099 RESID 46 (F): -4.303 0.014 ----- ----- ----- 0.085 RESID 47 (G): 3.225 ----- ----- ----- ----- 0.537 RESID 48 (L): -1.027 ----- ----- ----- ----- 0.695 RESID 49 (P): ----- -0.155 ----- ----- ----- ----- RESID 50 (I): 7.370 ----- ----- ----- ----- 0.845 RESID 51 (T): -0.625 ----- ----- ----- ----- -0.474 RESID 52 (G): -3.851 ----- ----- ----- ----- -0.332 RESID 53 (M): -3.752 -0.518 ----- ----- ----- -0.609 RESID 54 (L): -4.697 -1.109 ----- ----- ----- -0.539 RESID 55 (N): -3.570 -0.256 ----- ----- ----- -1.668 RESID 56 (S): 2.217 0.839 ----- ----- ----- -0.706 RESID 57 (R): 0.919 0.179 ----- ----- ----- -0.093 RESID 58 (V): 0.645 -0.409 ----- ----- ----- -0.223 RESID 59 (I): -0.653 -0.203 ----- ----- ----- 0.061 RESID 60 (E): -0.794 ----- ----- ----- ----- 0.325 RESID 61 (I): 3.486 0.166 ----- ----- ----- -0.376 RESID 62 (M): 2.413 -0.748 ----- ----- ----- 0.586 RESID 63 (Q): 0.856 -0.122 ----- ----- ----- -0.407 RESID 64 (K): -1.288 0.306 ----- ----- ----- 0.108 RESID 66 (R): -6.791 -0.104 ----- ----- ----- -0.192 RESID 67 (C): 3.329 -0.624 ----- ----- ----- -0.777 RESID 68 (G): 6.930 ----- ----- ----- ----- 1.270 RESID 69 (V): 11.930 -0.513 ----- ----- ----- 2.162 RESID 71 (D): -8.490 -0.188 ----- ----- ----- -0.621 RESID 72 (V): -5.934 0.138 ----- ----- ----- -0.749 RESID 73 (A): -0.082 -0.068 ----- ----- ----- -0.246 RESID 74 (E): -2.657 -0.441 ----- ----- ----- 0.468 RESID 75 (Y): 2.149 -0.007 ----- ----- ----- -0.678 RESID 76 (S): 2.547 ----- ----- ----- ----- -0.739 RESID 77 (L): 0.703 -0.590 ----- ----- ----- 0.330 RESID 78 (F): -1.995 -0.171 ----- ----- ----- -0.234 RESID 79 (P): ----- -0.019 ----- ----- ----- ----- RESID 80 (N): -2.318 0.012 ----- ----- ----- -0.252 RESID 81 (S): ----- 0.001 ----- ----- ----- ----- RESID 83 (K): -5.970 -0.491 ----- ----- ----- -0.590 RESID 84 (W): 1.371 -0.856 ----- ----- ----- -0.169 RESID 85 (T): -1.903 0.307 ----- ----- ----- 0.271 RESID 86 (S): 3.104 0.062 ----- ----- ----- 0.122 RESID 87 (K): -3.655 -0.000 ----- ----- ----- -0.457 RESID 88 (V): -3.204 0.102 ----- ----- ----- 0.148 RESID 89 (V): 3.690 -0.291 ----- ----- ----- -0.145 RESID 90 (T): 0.624 -0.052 ----- ----- ----- -0.505 RESID 91 (Y): 0.141 -0.085 ----- ----- ----- -0.108 RESID 92 (R): -0.125 -0.280 ----- ----- ----- 0.178 RESID 93 (I): 2.832 -0.149 ----- ----- ----- -0.069 RESID 94 (V): -1.630 -0.242 ----- ----- ----- 0.397 RESID 95 (S): -1.625 -0.091 ----- ----- ----- -0.291 RESID 96 (Y): -0.675 ----- ----- ----- ----- 0.403 RESID 98 (R): 5.730 0.207 ----- ----- ----- -0.024 RESID 99 (D): 1.951 -0.233 ----- ----- ----- 0.262 RESID 100 (L): -3.159 0.148 ----- ----- ----- -0.401 RESID 102 (H): ----- 0.965 ----- ----- ----- ----- RESID 103 (I): 0.659 0.454 ----- ----- ----- 0.412 RESID 104 (T): 6.656 0.187 ----- ----- ----- -0.913 RESID 105 (V): 4.839 -0.099 ----- ----- ----- -0.055 RESID 106 (D): -0.337 ----- ----- ----- ----- 1.110 RESID 107 (R): 2.992 -0.049 ----- ----- ----- 0.262 RESID 108 (L): 2.104 0.055 ----- ----- ----- 0.994 RESID 109 (V): 5.591 -0.344 ----- ----- ----- 0.261 RESID 110 (S): -6.063 0.152 ----- ----- ----- -0.208 RESID 111 (K): 1.354 0.030 ----- ----- ----- 0.449 RESID 112 (A): 2.780 0.043 ----- ----- ----- 0.947 RESID 113 (L): -1.468 -0.042 ----- ----- ----- -0.122 RESID 114 (N): 0.229 -0.004 ----- ----- ----- -0.392 RESID 115 (M): 2.045 -0.073 ----- ----- ----- 0.669 RESID 116 (W): 0.059 -0.174 ----- ----- ----- -1.043 RESID 117 (G): -2.221 ----- ----- ----- ----- 0.721 RESID 118 (K): -0.720 -0.192 ----- ----- ----- 0.309 RESID 119 (E): -4.969 0.375 ----- ----- ----- 0.072 RESID 120 (I): -8.264 0.408 ----- ----- ----- -1.013 RESID 121 (P): ----- 0.091 ----- ----- ----- ----- RESID 122 (L): 0.327 0.312 ----- ----- ----- -0.893 RESID 123 (H): -3.263 -0.071 ----- ----- ----- -1.062 RESID 124 (F): -1.375 0.225 ----- ----- ----- -0.522 RESID 125 (R): -1.245 -0.175 ----- ----- ----- -0.089 RESID 126 (K): 5.631 -0.748 ----- ----- ----- 0.110 RESID 127 (V): 1.141 0.330 ----- ----- ----- 0.016 RESID 128 (V): -0.289 0.047 ----- ----- ----- 0.143 RESID 129 (W): 0.619 -0.124 ----- ----- ----- -0.283 RESID 130 (G): -1.380 ----- ----- ----- ----- -0.198 RESID 131 (T): 6.514 -0.176 ----- ----- ----- -0.265 RESID 132 (A): 5.123 -0.018 ----- ----- ----- -0.143 RESID 133 (D): 3.765 -0.203 ----- ----- ----- 0.039 RESID 134 (I): 4.638 -0.406 ----- ----- ----- 0.916 RESID 135 (M): 0.646 0.191 ----- ----- ----- -1.960 RESID 136 (I): 0.069 0.940 ----- ----- ----- -0.282 RESID 137 (G): -1.621 ----- ----- ----- ----- 0.001 RESID 138 (F): -1.221 -0.021 ----- ----- ----- -0.545 RESID 139 (A): -3.132 -0.088 ----- ----- ----- -0.161 RESID 140 (R): -1.205 0.382 ----- ----- ----- -0.086 RESID 141 (G): -1.545 ----- ----- ----- ----- -0.320 RESID 143 (H): 5.556 ----- ----- ----- ----- 1.139 RESID 145 (D): -4.369 -0.180 ----- ----- ----- -0.864 RESID 146 (S): ----- -0.062 ----- ----- ----- -0.144 RESID 147 (Y): 3.352 0.526 ----- ----- ----- -0.631 RESID 149 (F): 0.002 ----- ----- ----- ----- -0.449 RESID 150 (D): -2.644 0.908 ----- ----- ----- 0.056 RESID 151 (G): -0.599 ----- ----- ----- ----- 1.097 RESID 152 (P): ----- -0.276 ----- ----- ----- ----- RESID 153 (G): 8.403 ----- ----- ----- ----- 2.918 RESID 154 (N): 2.898 -0.171 ----- ----- ----- 0.842 RESID 155 (T): 2.802 1.166 ----- ----- ----- 1.195 RESID 156 (L): 4.883 -0.286 ----- ----- ----- 0.257 RESID 157 (A): -4.199 -0.264 ----- ----- ----- 0.118 RESID 158 (H): -3.280 -0.141 ----- ----- ----- 0.445 RESID 159 (A): -3.590 0.194 ----- ----- ----- -1.961 RESID 160 (F): -2.435 -0.423 ----- ----- ----- -0.794 RESID 161 (A): -1.135 -0.232 ----- ----- ----- -0.504 RESID 162 (P): ----- -0.711 ----- ----- ----- ----- RESID 163 (G): -3.640 ----- ----- ----- ----- -1.164 RESID 165 (G): ----- ----- ----- ----- ----- 0.564 RESID 166 (L): ----- -0.143 ----- ----- ----- ----- RESID 167 (G): -0.770 ----- ----- ----- ----- 0.417 RESID 168 (G): 12.018 ----- ----- ----- ----- -0.275 RESID 169 (D): 0.216 ----- ----- ----- ----- 0.637 RESID 170 (A): -2.155 0.201 ----- ----- ----- 0.028 RESID 171 (H): 1.520 0.526 ----- ----- ----- 0.062 RESID 172 (F): -1.385 ----- ----- ----- ----- -0.382 RESID 173 (D): 2.257 -1.332 ----- ----- ----- -1.122 RESID 174 (E): 5.575 ----- ----- ----- ----- 0.348 RESID 175 (D): -1.154 -0.065 ----- ----- ----- 0.652 RESID 176 (E): -2.990 ----- ----- ----- ----- -0.349 RESID 177 (R): -2.697 0.100 ----- ----- ----- -0.888 RESID 178 (W): 2.940 -0.314 ----- ----- ----- -0.077 RESID 179 (T): -1.218 0.233 ----- ----- ----- 0.364 RESID 180 (D): -3.002 -0.361 ----- ----- ----- -0.107 RESID 181 (G): 2.169 ----- ----- ----- ----- 0.346 RESID 182 (S): -1.245 -0.099 ----- ----- ----- 0.012 RESID 183 (S): 2.415 ----- ----- ----- ----- -0.386 RESID 184 (L): 1.883 -0.054 ----- ----- ----- 0.070 RESID 185 (G): 2.893 ----- ----- ----- ----- 0.424 RESID 186 (I): 2.530 -0.358 ----- ----- ----- 0.602 RESID 187 (N): 0.912 -0.291 ----- ----- ----- -0.117 RESID 188 (F): 1.773 0.066 ----- ----- ----- 1.110 RESID 189 (L): -1.921 -0.020 ----- ----- ----- 0.497 RESID 191 (A): -2.908 0.209 ----- ----- ----- 0.196 RESID 192 (A): 0.968 -0.069 ----- ----- ----- 0.933 RESID 193 (T): 2.174 -0.235 ----- ----- ----- 0.508 RESID 194 (H): -0.641 -0.098 ----- ----- ----- 0.027 RESID 195 (A): 0.938 0.131 ----- ----- ----- 0.850 RESID 196 (L): -0.014 -0.342 ----- ----- ----- 1.019 RESID 197 (G): 1.094 ----- ----- ----- ----- 0.074 RESID 198 (H): 2.274 0.274 ----- ----- ----- -0.149 RESID 199 (S): 3.868 -0.189 ----- ----- ----- -0.223 RESID 200 (L): -3.248 ----- ----- ----- ----- -0.025 RESID 201 (G): 2.338 ----- ----- ----- ----- 0.761 RESID 202 (M): -0.752 -0.033 ----- ----- ----- 0.559 RESID 203 (G): 0.840 ----- ----- ----- ----- 0.113 RESID 204 (H): -2.071 0.563 ----- ----- ----- -0.004 RESID 205 (S): 1.657 -0.094 ----- ----- ----- -1.530 RESID 206 (S): 1.210 -0.846 ----- ----- ----- -0.393 RESID 207 (D): 3.485 ----- ----- ----- ----- 0.659 RESID 209 (N): -0.790 0.246 ----- ----- ----- 0.358 RESID 210 (A): 2.923 -0.118 ----- ----- ----- 0.930 RESID 211 (V): 9.176 0.543 ----- ----- ----- 2.883 RESID 212 (M): -2.709 ----- ----- ----- ----- -0.059 RESID 213 (Y): 6.974 ----- ----- ----- ----- 0.574 RESID 215 (T): -1.955 0.149 ----- ----- ----- -1.401 RESID 216 (Y): 1.898 ----- ----- ----- ----- 0.585 RESID 217 (G): 4.962 ----- ----- ----- ----- -0.390 RESID 218 (N): 4.171 -0.219 ----- ----- ----- -0.339 RESID 219 (G): 2.822 ----- ----- ----- ----- 0.074 RESID 220 (D): 3.248 ----- ----- ----- ----- 0.228 RESID 222 (Q): -0.323 ----- ----- ----- ----- -0.009 RESID 223 (N): 0.212 ----- ----- ----- ----- -0.009 RESID 225 (K): -3.648 0.051 ----- ----- ----- 0.017 RESID 226 (L): -1.628 -0.467 ----- ----- ----- -0.310 RESID 227 (S): 5.147 0.331 ----- ----- ----- 1.133 RESID 228 (Q): ----- 0.387 ----- ----- ----- ----- RESID 229 (D): ----- -0.105 ----- ----- ----- 0.022 RESID 230 (D): 0.473 -0.106 ----- ----- ----- -0.365 RESID 231 (I): 1.514 -0.240 ----- ----- ----- 0.388 RESID 232 (K): -1.638 -0.054 ----- ----- ----- 1.045 RESID 233 (G): -2.093 ----- ----- ----- ----- 0.381 RESID 234 (I): 4.808 ----- ----- ----- ----- 0.890 RESID 235 (Q): 3.157 0.336 ----- ----- ----- -0.004 RESID 236 (K): 7.371 ----- ----- ----- ----- 0.197 RESID 237 (L): -2.104 -0.340 ----- ----- ----- -0.482 RESID 238 (Y): -4.129 -0.002 ----- ----- ----- -0.749 RESID 239 (G): 4.328 ----- ----- ----- ----- 0.966 RESID 240 (K): -5.857 0.297 ----- ----- ----- -0.538 RESID 241 (R): 0.167 ----- ----- ----- ----- -0.600 RESID 242 (S): 20.232 ----- ----- ----- ----- 0.599 DATA CS_STAT_INFO N RMS: 3.649 ppm Count: 212 Average Difference: -0.710 +/- 3.588 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 205 Average Difference: 0.043 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 215 Average Difference: -0.078 +/- 0.673 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 121.479 0.211 RESID 3 (E): H 8.332 8.332 8.576 -0.244 RESID 4 (A): N 124.526 124.526 121.177 3.349 RESID 4 (A): H 8.111 8.111 8.169 -0.058 RESID 5 (G): N 108.229 108.229 103.838 4.391 RESID 5 (G): H 8.286 8.286 7.844 0.442 RESID 6 (G): N 108.867 108.867 108.486 0.381 RESID 6 (G): H 8.239 8.239 7.649 0.590 RESID 7 (M): N 119.984 119.984 121.179 -1.195 RESID 7 (M): H 8.044 8.044 7.349 0.695 RESID 8 (S): N 118.771 118.771 118.698 0.073 RESID 8 (S): HA 4.239 4.239 4.557 -0.318 RESID 8 (S): H 8.738 8.738 8.556 0.182 RESID 9 (E): N 122.551 122.551 123.816 -1.265 RESID 9 (E): HA 4.252 4.252 4.166 0.086 RESID 9 (E): H 8.919 8.919 9.145 -0.226 RESID 10 (L): N 120.638 120.638 118.633 2.005 RESID 10 (L): H 8.017 8.017 7.840 0.177 RESID 11 (Q): N 119.889 119.889 117.759 2.130 RESID 11 (Q): HA 4.134 4.134 4.013 0.121 RESID 11 (Q): H 7.807 7.807 7.956 -0.149 RESID 12 (W): N 120.951 120.951 121.207 -0.256 RESID 12 (W): H 8.202 8.202 8.075 0.127 RESID 13 (E): N 121.870 121.870 118.435 3.435 RESID 13 (E): H 8.436 8.436 7.937 0.499 RESID 14 (Q): N 120.646 120.646 118.277 2.369 RESID 14 (Q): HA 4.169 4.169 4.197 -0.028 RESID 14 (Q): H 8.159 8.159 7.630 0.529 RESID 15 (A): N 123.216 123.216 123.919 -0.703 RESID 15 (A): HA 4.338 4.338 4.268 0.070 RESID 15 (A): H 8.355 8.355 8.049 0.306 RESID 16 (Q): N 117.766 117.766 116.373 1.393 RESID 16 (Q): HA 3.705 3.705 3.985 -0.280 RESID 16 (Q): H 8.440 8.440 8.059 0.381 RESID 17 (D): N 120.090 120.090 119.960 0.130 RESID 17 (D): HA 4.463 4.463 4.337 0.126 RESID 17 (D): H 7.899 7.899 7.489 0.410 RESID 18 (Y): N 122.296 122.296 120.866 1.430 RESID 18 (Y): H 8.264 8.264 8.037 0.227 RESID 19 (L): N 117.675 117.675 117.828 -0.153 RESID 19 (L): HA 4.125 4.125 3.398 0.727 RESID 19 (L): H 8.687 8.687 7.781 0.906 RESID 20 (K): N 124.620 124.620 118.611 6.009 RESID 20 (K): HA 4.143 4.143 4.106 0.037 RESID 20 (K): H 8.790 8.790 7.416 1.374 RESID 21 (R): N 117.608 117.608 118.085 -0.477 RESID 21 (R): HA 3.697 3.697 3.971 -0.274 RESID 21 (R): H 7.835 7.835 7.046 0.789 RESID 22 (F): N 112.136 112.136 116.042 -3.906 RESID 22 (F): H 8.003 8.003 6.956 1.047 RESID 23 (Y): N 116.244 116.244 117.297 -1.053 RESID 23 (Y): H 7.678 7.678 7.908 -0.230 RESID 24 (L): N 115.582 115.582 118.461 -2.879 RESID 24 (L): HA 4.135 4.135 3.961 0.174 RESID 24 (L): H 7.238 7.238 8.411 -1.173 RESID 25 (Y): N 119.996 119.996 118.068 1.928 RESID 25 (Y): HA 4.405 4.405 4.702 -0.297 RESID 25 (Y): H 7.826 7.826 7.665 0.161 RESID 26 (D): N 129.292 129.292 122.561 6.731 RESID 26 (D): HA 4.461 4.461 4.725 -0.264 RESID 26 (D): H 8.121 8.121 7.982 0.139 RESID 28 (E): N 122.115 122.115 119.145 2.970 RESID 28 (E): HA 4.281 4.281 4.294 -0.013 RESID 28 (E): H 8.262 8.262 7.722 0.540 RESID 29 (T): N 114.171 114.171 113.973 0.198 RESID 29 (T): HA 4.222 4.222 4.257 -0.035 RESID 29 (T): H 7.496 7.496 7.647 -0.151 RESID 30 (K): N 123.019 123.019 122.201 0.818 RESID 30 (K): HA 4.218 4.218 4.368 -0.150 RESID 30 (K): H 8.154 8.154 7.385 0.769 RESID 32 (A): N 126.481 126.481 127.580 -1.099 RESID 32 (A): HA 4.250 4.250 3.987 0.263 RESID 32 (A): H 8.424 8.424 8.698 -0.274 RESID 33 (N): N 116.834 116.834 115.519 1.315 RESID 33 (N): HA 4.698 4.698 4.593 0.105 RESID 33 (N): H 8.312 8.312 8.780 -0.468 RESID 34 (S): N 116.960 116.960 116.622 0.338 RESID 34 (S): HA 4.522 4.522 4.422 0.100 RESID 34 (S): H 8.112 8.112 7.521 0.591 RESID 35 (L): N 125.335 125.335 125.057 0.278 RESID 35 (L): HA 3.551 3.551 4.202 -0.651 RESID 35 (L): H 8.324 8.324 8.699 -0.375 RESID 36 (E): N 119.302 119.302 119.314 -0.012 RESID 36 (E): HA 3.943 3.943 3.981 -0.038 RESID 36 (E): H 8.239 8.239 8.389 -0.150 RESID 37 (A): N 120.683 120.683 121.386 -0.703 RESID 37 (A): HA 4.047 4.047 3.984 0.063 RESID 37 (A): H 7.898 7.898 7.648 0.250 RESID 38 (K): N 119.470 119.470 119.343 0.127 RESID 38 (K): HA 4.333 4.333 4.128 0.205 RESID 38 (K): H 8.217 8.217 7.830 0.387 RESID 39 (L): N 122.664 122.664 120.072 2.592 RESID 39 (L): HA 3.914 3.914 4.040 -0.126 RESID 39 (L): H 8.658 8.658 8.677 -0.019 RESID 40 (K): N 118.301 118.301 119.178 -0.877 RESID 40 (K): HA 4.673 4.673 3.957 0.716 RESID 40 (K): H 8.221 8.221 8.638 -0.417 RESID 41 (E): N 121.462 121.462 119.455 2.007 RESID 41 (E): HA 4.068 4.068 4.158 -0.090 RESID 41 (E): H 7.736 7.736 8.109 -0.373 RESID 42 (M): N 123.761 123.761 120.090 3.671 RESID 42 (M): HA 4.046 4.046 4.111 -0.065 RESID 42 (M): H 7.672 7.672 7.590 0.082 RESID 43 (Q): N 120.035 120.035 118.598 1.437 RESID 43 (Q): HA 3.796 3.796 3.988 -0.192 RESID 43 (Q): H 8.904 8.904 8.932 -0.028 RESID 44 (K): N 119.131 119.131 120.183 -1.052 RESID 44 (K): HA 4.052 4.052 4.174 -0.122 RESID 44 (K): H 8.511 8.511 7.860 0.651 RESID 45 (F): N 123.544 123.544 119.502 4.042 RESID 45 (F): HA 3.850 3.850 4.283 -0.433 RESID 45 (F): H 8.438 8.438 8.094 0.344 RESID 46 (F): N 112.789 112.789 116.093 -3.304 RESID 46 (F): HA 4.582 4.582 4.444 0.138 RESID 46 (F): H 8.273 8.273 8.212 0.061 RESID 47 (G): N 110.408 110.408 106.452 3.956 RESID 47 (G): H 7.922 7.922 7.617 0.305 RESID 48 (L): N 121.853 121.853 123.211 -1.358 RESID 48 (L): H 8.747 8.747 8.244 0.503 RESID 49 (P): HA 4.201 4.201 4.442 -0.241 RESID 50 (I): N 127.000 127.000 118.774 8.226 RESID 50 (I): H 8.529 8.529 7.505 1.024 RESID 51 (T): N 116.519 116.519 116.677 -0.158 RESID 51 (T): H 7.980 7.980 8.068 -0.088 RESID 52 (G): N 112.725 112.725 112.106 0.619 RESID 52 (G): H 9.483 9.483 9.403 0.080 RESID 53 (M): N 116.735 116.735 120.096 -3.361 RESID 53 (M): HA 4.044 4.044 4.601 -0.557 RESID 53 (M): H 7.969 7.969 7.810 0.159 RESID 54 (L): N 122.602 122.602 122.150 0.452 RESID 54 (L): HA 3.706 3.706 4.713 -1.007 RESID 54 (L): H 7.926 7.926 8.371 -0.445 RESID 55 (N): N 115.755 115.755 119.900 -4.145 RESID 55 (N): HA 4.740 4.740 4.790 -0.050 RESID 55 (N): H 6.555 6.555 8.068 -1.513 RESID 56 (S): N 121.450 121.450 122.636 -1.186 RESID 56 (S): HA 4.662 4.662 3.945 0.717 RESID 56 (S): H 8.205 8.205 9.203 -0.998 RESID 57 (R): N 123.219 123.219 122.135 1.084 RESID 57 (R): HA 4.206 4.206 3.890 0.316 RESID 57 (R): H 7.883 7.883 8.341 -0.458 RESID 58 (V): N 118.843 118.843 117.477 1.366 RESID 58 (V): HA 3.300 3.300 3.670 -0.370 RESID 58 (V): H 7.594 7.594 7.804 -0.210 RESID 59 (I): N 119.212 119.212 118.186 1.026 RESID 59 (I): HA 3.469 3.469 3.589 -0.120 RESID 59 (I): H 7.326 7.326 7.276 0.050 RESID 60 (E): N 119.544 119.544 119.815 -0.271 RESID 60 (E): H 7.880 7.880 7.413 0.467 RESID 61 (I): N 118.812 118.812 113.054 5.758 RESID 61 (I): HA 3.442 3.442 3.578 -0.136 RESID 61 (I): H 7.217 7.217 7.399 -0.182 RESID 62 (M): N 120.202 120.202 118.111 2.091 RESID 62 (M): HA 3.419 3.419 4.325 -0.906 RESID 62 (M): H 7.820 7.820 7.163 0.657 RESID 63 (Q): N 116.274 116.274 114.975 1.299 RESID 63 (Q): HA 4.241 4.241 4.484 -0.243 RESID 63 (Q): H 7.442 7.442 7.472 -0.030 RESID 64 (K): N 121.450 121.450 122.849 -1.399 RESID 64 (K): HA 4.499 4.499 4.325 0.174 RESID 64 (K): H 7.474 7.474 7.473 0.001 RESID 66 (R): N 113.173 113.173 120.432 -7.259 RESID 66 (R): HA 4.439 4.439 4.540 -0.101 RESID 66 (R): H 8.151 8.151 8.530 -0.379 RESID 67 (C): N 121.794 121.794 118.421 3.373 RESID 67 (C): HA 4.420 4.420 5.154 -0.734 RESID 67 (C): H 7.709 7.709 8.312 -0.603 RESID 68 (G): N 116.255 116.255 109.118 7.137 RESID 68 (G): H 9.707 9.707 8.378 1.329 RESID 69 (V): N 126.541 126.541 115.268 11.273 RESID 69 (V): HA 3.807 3.807 4.526 -0.719 RESID 69 (V): H 9.118 9.118 7.027 2.091 RESID 71 (D): N 119.114 119.114 123.161 -4.047 RESID 71 (D): HA 4.483 4.483 4.717 -0.234 RESID 71 (D): H 8.067 8.067 8.516 -0.449 RESID 72 (V): N 112.988 112.988 118.867 -5.879 RESID 72 (V): HA 4.281 4.281 4.466 -0.185 RESID 72 (V): H 6.438 6.438 7.252 -0.814 RESID 73 (A): N 125.902 125.902 128.354 -2.452 RESID 73 (A): HA 4.267 4.267 4.236 0.031 RESID 73 (A): H 8.171 8.171 8.626 -0.455 RESID 74 (E): N 120.835 120.835 123.747 -2.912 RESID 74 (E): HA 4.083 4.083 4.541 -0.458 RESID 74 (E): H 8.385 8.385 7.843 0.542 RESID 75 (Y): N 121.820 121.820 119.444 2.376 RESID 75 (Y): HA 4.394 4.394 4.321 0.073 RESID 75 (Y): H 8.102 8.102 8.854 -0.752 RESID 76 (S): N 117.881 117.881 114.930 2.951 RESID 76 (S): H 7.718 7.718 8.731 -1.013 RESID 77 (L): N 123.835 123.835 121.591 2.244 RESID 77 (L): HA 4.092 4.092 4.522 -0.430 RESID 77 (L): H 8.033 8.033 7.957 0.076 RESID 78 (F): N 118.893 118.893 120.070 -1.177 RESID 78 (F): HA 4.845 4.845 5.051 -0.206 RESID 78 (F): H 7.822 7.822 7.701 0.121 RESID 79 (P): HA 4.331 4.331 4.161 0.170 RESID 80 (N): N 118.184 118.184 119.169 -0.985 RESID 80 (N): HA 4.680 4.680 4.624 0.056 RESID 80 (N): H 8.106 8.106 8.531 -0.425 RESID 81 (S): HA 4.636 4.636 4.823 -0.187 RESID 83 (K): N 114.696 114.696 118.954 -4.258 RESID 83 (K): HA 4.223 4.223 4.682 -0.459 RESID 83 (K): H 7.361 7.361 8.031 -0.670 RESID 84 (W): N 122.459 122.459 122.798 -0.339 RESID 84 (W): HA 4.003 4.003 4.748 -0.745 RESID 84 (W): H 8.020 8.020 8.992 -0.972 RESID 85 (T): N 113.482 113.482 116.997 -3.515 RESID 85 (T): HA 4.586 4.586 4.296 0.290 RESID 85 (T): H 8.833 8.833 8.819 0.014 RESID 86 (S): N 117.316 117.316 113.594 3.722 RESID 86 (S): HA 4.665 4.665 4.636 0.029 RESID 86 (S): H 7.724 7.724 7.758 -0.034 RESID 87 (K): N 120.411 120.411 122.462 -2.051 RESID 87 (K): HA 4.139 4.139 4.221 -0.082 RESID 87 (K): H 8.312 8.312 8.628 -0.316 RESID 88 (V): N 117.674 117.674 120.710 -3.036 RESID 88 (V): HA 4.651 4.651 4.587 0.064 RESID 88 (V): H 7.425 7.425 7.222 0.203 RESID 89 (V): N 131.493 131.493 129.761 1.732 RESID 89 (V): HA 4.141 4.141 4.098 0.043 RESID 89 (V): H 8.574 8.574 8.914 -0.340 RESID 90 (T): N 118.245 118.245 119.146 -0.901 RESID 90 (T): HA 5.627 5.627 5.573 0.054 RESID 90 (T): H 9.021 9.021 8.192 0.829 RESID 91 (Y): N 118.267 118.267 118.407 -0.140 RESID 91 (Y): HA 5.674 5.674 5.742 -0.068 RESID 91 (Y): H 8.555 8.555 8.101 0.454 RESID 92 (R): N 120.260 120.260 120.889 -0.629 RESID 92 (R): HA 4.646 4.646 5.090 -0.444 RESID 92 (R): H 8.513 8.513 8.726 -0.213 RESID 93 (I): N 128.361 128.361 127.049 1.312 RESID 93 (I): HA 4.619 4.619 4.405 0.214 RESID 93 (I): H 8.878 8.878 8.955 -0.077 RESID 94 (V): N 126.374 126.374 127.528 -1.154 RESID 94 (V): HA 4.000 4.000 4.265 -0.265 RESID 94 (V): H 9.492 9.492 9.032 0.460 RESID 95 (S): N 113.303 113.303 114.362 -1.059 RESID 95 (S): HA 4.705 4.705 4.855 -0.150 RESID 95 (S): H 7.431 7.431 7.705 -0.274 RESID 96 (Y): N 117.054 117.054 118.141 -1.087 RESID 96 (Y): H 8.255 8.255 8.134 0.121 RESID 98 (R): N 128.445 128.445 122.894 5.551 RESID 98 (R): HA 4.338 4.338 4.097 0.241 RESID 98 (R): H 8.964 8.964 8.281 0.683 RESID 99 (D): N 120.412 120.412 118.796 1.616 RESID 99 (D): HA 4.335 4.335 4.481 -0.146 RESID 99 (D): H 8.695 8.695 8.423 0.272 RESID 100 (L): N 116.851 116.851 118.632 -1.781 RESID 100 (L): HA 4.933 4.933 4.726 0.207 RESID 100 (L): H 6.902 6.902 7.239 -0.337 RESID 102 (H): HA 4.167 4.167 3.438 0.729 RESID 103 (I): N 115.469 115.469 113.369 2.100 RESID 103 (I): HA 4.173 4.173 3.704 0.469 RESID 103 (I): H 8.296 8.296 8.067 0.229 RESID 104 (T): N 119.413 119.413 113.829 5.584 RESID 104 (T): HA 4.019 4.019 4.022 -0.003 RESID 104 (T): H 6.915 6.915 8.003 -1.088 RESID 105 (V): N 123.232 123.232 121.157 2.075 RESID 105 (V): HA 3.414 3.414 3.733 -0.319 RESID 105 (V): H 7.379 7.379 7.447 -0.068 RESID 106 (D): N 120.160 120.160 119.814 0.346 RESID 106 (D): H 8.615 8.615 7.773 0.842 RESID 107 (R): N 121.041 121.041 117.890 3.151 RESID 107 (R): HA 4.090 4.090 3.997 0.093 RESID 107 (R): H 8.372 8.372 7.594 0.778 RESID 108 (L): N 121.644 121.644 118.421 3.223 RESID 108 (L): HA 4.253 4.253 4.207 0.046 RESID 108 (L): H 8.768 8.768 7.478 1.290 RESID 109 (V): N 120.347 120.347 116.308 4.039 RESID 109 (V): HA 3.371 3.371 3.643 -0.272 RESID 109 (V): H 8.762 8.762 8.230 0.532 RESID 110 (S): N 112.949 112.949 117.941 -4.992 RESID 110 (S): HA 4.270 4.270 3.903 0.367 RESID 110 (S): H 7.605 7.605 7.701 -0.096 RESID 111 (K): N 122.434 122.434 121.161 1.273 RESID 111 (K): HA 4.042 4.042 4.140 -0.098 RESID 111 (K): H 8.146 8.146 7.662 0.484 RESID 112 (A): N 124.099 124.099 121.069 3.030 RESID 112 (A): HA 4.077 4.077 4.081 -0.004 RESID 112 (A): H 8.270 8.270 7.336 0.934 RESID 113 (L): N 116.251 116.251 119.792 -3.541 RESID 113 (L): HA 3.722 3.722 3.676 0.046 RESID 113 (L): H 8.019 8.019 7.484 0.535 RESID 114 (N): N 116.659 116.659 116.645 0.014 RESID 114 (N): HA 4.529 4.529 4.437 0.092 RESID 114 (N): H 8.197 8.197 8.270 -0.073 RESID 115 (M): N 122.118 122.118 119.098 3.020 RESID 115 (M): HA 4.013 4.013 4.075 -0.062 RESID 115 (M): H 7.918 7.918 7.368 0.550 RESID 116 (W): N 117.117 117.117 117.483 -0.366 RESID 116 (W): HA 4.510 4.510 4.601 -0.091 RESID 116 (W): H 6.773 6.773 7.933 -1.160 RESID 117 (G): N 104.656 104.656 106.330 -1.674 RESID 117 (G): H 9.305 9.305 8.662 0.643 RESID 118 (K): N 118.567 118.567 118.925 -0.358 RESID 118 (K): HA 4.177 4.177 4.313 -0.136 RESID 118 (K): H 7.947 7.947 8.239 -0.292 RESID 119 (E): N 113.899 113.899 118.871 -4.972 RESID 119 (E): HA 4.808 4.808 4.354 0.454 RESID 119 (E): H 7.773 7.773 8.058 -0.285 RESID 120 (I): N 111.215 111.215 120.967 -9.752 RESID 120 (I): HA 5.321 5.321 4.615 0.706 RESID 120 (I): H 7.528 7.528 8.305 -0.777 RESID 121 (P): HA 4.621 4.621 4.504 0.117 RESID 122 (L): N 121.481 121.481 121.506 -0.025 RESID 122 (L): HA 4.292 4.292 4.034 0.258 RESID 122 (L): H 6.815 6.815 7.758 -0.943 RESID 123 (H): N 120.769 120.769 124.527 -3.758 RESID 123 (H): HA 4.592 4.592 4.620 -0.028 RESID 123 (H): H 7.709 7.709 8.829 -1.120 RESID 124 (F): N 120.530 120.530 123.441 -2.911 RESID 124 (F): HA 5.812 5.812 5.823 -0.011 RESID 124 (F): H 8.306 8.306 8.582 -0.276 RESID 125 (R): N 123.891 123.891 124.203 -0.312 RESID 125 (R): HA 4.653 4.653 4.755 -0.102 RESID 125 (R): H 8.408 8.408 9.051 -0.643 RESID 126 (K): N 130.178 130.178 127.103 3.075 RESID 126 (K): HA 3.361 3.361 3.503 -0.142 RESID 126 (K): H 8.468 8.468 8.359 0.109 RESID 127 (V): N 125.180 125.180 127.707 -2.527 RESID 127 (V): HA 4.508 4.508 4.233 0.275 RESID 127 (V): H 8.679 8.679 8.785 -0.106 RESID 128 (V): N 117.584 117.584 120.004 -2.420 RESID 128 (V): HA 4.286 4.286 4.134 0.152 RESID 128 (V): H 8.469 8.469 8.256 0.213 RESID 129 (W): N 119.805 119.805 119.804 0.001 RESID 129 (W): HA 4.686 4.686 4.835 -0.149 RESID 129 (W): H 7.447 7.447 7.525 -0.078 RESID 130 (G): N 109.844 109.844 112.396 -2.552 RESID 130 (G): H 8.072 8.072 8.421 -0.349 RESID 131 (T): N 116.125 116.125 114.472 1.653 RESID 131 (T): HA 4.123 4.123 4.347 -0.224 RESID 131 (T): H 8.196 8.196 8.313 -0.117 RESID 132 (A): N 129.613 129.613 130.682 -1.069 RESID 132 (A): HA 4.511 4.511 4.560 -0.049 RESID 132 (A): H 7.919 7.919 8.491 -0.572 RESID 133 (D): N 123.004 123.004 122.762 0.242 RESID 133 (D): HA 4.442 4.442 4.545 -0.103 RESID 133 (D): H 8.248 8.248 8.119 0.129 RESID 134 (I): N 125.478 125.478 120.766 4.712 RESID 134 (I): HA 4.093 4.093 4.511 -0.418 RESID 134 (I): H 8.804 8.804 8.245 0.559 RESID 135 (M): N 127.471 127.471 127.553 -0.082 RESID 135 (M): HA 5.194 5.194 4.862 0.332 RESID 135 (M): H 7.437 7.437 9.187 -1.750 RESID 136 (I): N 125.040 125.040 125.406 -0.366 RESID 136 (I): HA 5.577 5.577 4.968 0.609 RESID 136 (I): H 9.085 9.085 9.437 -0.352 RESID 137 (G): N 112.059 112.059 113.756 -1.697 RESID 137 (G): H 8.568 8.568 8.903 -0.335 RESID 138 (F): N 119.447 119.447 123.966 -4.519 RESID 138 (F): HA 5.454 5.454 5.306 0.148 RESID 138 (F): H 7.861 7.861 9.242 -1.381 RESID 139 (A): N 123.657 123.657 126.767 -3.110 RESID 139 (A): HA 4.735 4.735 4.791 -0.056 RESID 139 (A): H 8.939 8.939 9.093 -0.154 RESID 140 (R): N 118.688 118.688 120.005 -1.317 RESID 140 (R): HA 5.074 5.074 4.925 0.149 RESID 140 (R): H 8.563 8.563 8.637 -0.074 RESID 141 (G): N 108.964 108.964 115.063 -6.099 RESID 141 (G): H 9.018 9.018 9.414 -0.396 RESID 143 (H): N 120.218 120.218 115.137 5.081 RESID 143 (H): H 8.998 8.998 7.685 1.313 RESID 145 (D): N 117.684 117.684 121.963 -4.279 RESID 145 (D): HA 4.700 4.700 4.819 -0.119 RESID 145 (D): H 7.088 7.088 8.139 -1.051 RESID 146 (S): HA 4.140 4.140 4.292 -0.152 RESID 146 (S): H 8.220 8.220 8.380 -0.160 RESID 147 (Y): N 120.867 120.867 116.080 4.787 RESID 147 (Y): HA 4.788 4.788 4.257 0.531 RESID 147 (Y): H 7.459 7.459 8.222 -0.763 RESID 149 (F): N 120.630 120.630 120.657 -0.027 RESID 149 (F): H 8.018 8.018 8.402 -0.384 RESID 150 (D): N 115.626 115.626 118.755 -3.129 RESID 150 (D): HA 4.843 4.843 4.218 0.625 RESID 150 (D): H 7.543 7.543 7.830 -0.287 RESID 151 (G): N 110.700 110.700 110.196 0.504 RESID 151 (G): H 9.074 9.074 8.121 0.953 RESID 152 (P): HA 4.026 4.026 4.447 -0.421 RESID 153 (G): N 118.786 118.786 112.832 5.954 RESID 153 (G): H 11.385 11.385 9.193 2.192 RESID 154 (N): N 120.613 120.613 118.509 2.104 RESID 154 (N): HA 4.198 4.198 4.400 -0.202 RESID 154 (N): H 9.225 9.225 8.337 0.888 RESID 155 (T): N 118.700 118.700 115.380 3.320 RESID 155 (T): HA 5.542 5.542 4.314 1.228 RESID 155 (T): H 9.519 9.519 8.291 1.228 RESID 156 (L): N 122.765 122.765 119.014 3.751 RESID 156 (L): HA 4.942 4.942 5.086 -0.144 RESID 156 (L): H 8.500 8.500 8.093 0.407 RESID 157 (A): N 115.545 115.545 120.729 -5.184 RESID 157 (A): HA 5.007 5.007 5.021 -0.014 RESID 157 (A): H 7.545 7.545 7.539 0.006 RESID 158 (H): N 111.868 111.868 118.105 -6.237 RESID 158 (H): HA 4.617 4.617 4.740 -0.123 RESID 158 (H): H 8.774 8.774 8.368 0.406 RESID 159 (A): N 118.565 118.565 125.524 -6.959 RESID 159 (A): HA 4.657 4.657 4.770 -0.113 RESID 159 (A): H 6.114 6.114 7.978 -1.864 RESID 160 (F): N 118.042 118.042 120.722 -2.680 RESID 160 (F): HA 4.481 4.481 4.768 -0.287 RESID 160 (F): H 7.897 7.897 8.315 -0.418 RESID 161 (A): N 123.548 123.548 122.283 1.265 RESID 161 (A): HA 4.483 4.483 4.970 -0.487 RESID 161 (A): H 8.089 8.089 8.724 -0.635 RESID 162 (P): HA 2.871 2.871 2.963 -0.092 RESID 163 (G): N 107.255 107.255 108.854 -1.599 RESID 163 (G): H 5.992 5.992 7.300 -1.308 RESID 165 (G): H 9.149 9.149 8.229 0.920 RESID 166 (L): HA 4.153 4.153 4.222 -0.069 RESID 167 (G): N 103.338 103.338 103.312 0.026 RESID 167 (G): H 7.774 7.774 7.270 0.504 RESID 168 (G): N 121.031 121.031 107.784 13.247 RESID 168 (G): H 7.685 7.685 8.069 -0.384 RESID 169 (D): N 123.703 123.703 122.683 1.020 RESID 169 (D): H 8.578 8.578 8.023 0.555 RESID 170 (A): N 119.569 119.569 123.800 -4.231 RESID 170 (A): HA 4.704 4.704 4.419 0.285 RESID 170 (A): H 8.371 8.371 8.422 -0.051 RESID 171 (H): N 120.286 120.286 121.168 -0.882 RESID 171 (H): HA 5.730 5.730 5.518 0.212 RESID 171 (H): H 8.513 8.513 7.897 0.616 RESID 172 (F): N 120.919 120.919 119.990 0.929 RESID 172 (F): H 8.457 8.457 9.062 -0.605 RESID 173 (D): N 123.993 123.993 122.380 1.613 RESID 173 (D): HA 3.896 3.896 5.333 -1.437 RESID 173 (D): H 7.915 7.915 8.883 -0.968 RESID 174 (E): N 132.684 132.684 127.643 5.041 RESID 174 (E): H 9.461 9.461 8.988 0.473 RESID 175 (D): N 117.313 117.313 119.021 -1.708 RESID 175 (D): HA 4.797 4.797 4.746 0.051 RESID 175 (D): H 8.756 8.756 7.857 0.899 RESID 176 (E): N 116.511 116.511 119.034 -2.523 RESID 176 (E): H 7.154 7.154 8.214 -1.060 RESID 177 (R): N 121.920 121.920 125.966 -4.046 RESID 177 (R): HA 4.625 4.625 4.378 0.247 RESID 177 (R): H 7.555 7.555 8.239 -0.684 RESID 178 (W): N 129.182 129.182 125.049 4.133 RESID 178 (W): HA 5.113 5.113 5.392 -0.279 RESID 178 (W): H 8.788 8.788 8.605 0.183 RESID 179 (T): N 112.874 112.874 111.969 0.905 RESID 179 (T): HA 5.015 5.015 4.726 0.289 RESID 179 (T): H 8.946 8.946 8.806 0.140 RESID 180 (D): N 121.969 121.969 123.822 -1.853 RESID 180 (D): HA 4.422 4.422 4.845 -0.423 RESID 180 (D): H 8.478 8.478 8.711 -0.233 RESID 181 (G): N 110.059 110.059 107.085 2.974 RESID 181 (G): H 8.572 8.572 8.226 0.346 RESID 182 (S): N 115.564 115.564 116.820 -1.256 RESID 182 (S): HA 4.599 4.599 4.657 -0.058 RESID 182 (S): H 8.173 8.173 8.078 0.095 RESID 183 (S): N 117.066 117.066 113.784 3.282 RESID 183 (S): H 7.819 7.819 8.546 -0.727 RESID 184 (L): N 121.954 121.954 123.448 -1.494 RESID 184 (L): HA 4.362 4.362 4.396 -0.034 RESID 184 (L): H 8.104 8.104 8.314 -0.210 RESID 185 (G): N 108.989 108.989 105.641 3.348 RESID 185 (G): H 7.954 7.954 7.179 0.775 RESID 186 (I): N 123.084 123.084 119.923 3.161 RESID 186 (I): HA 3.779 3.779 4.327 -0.548 RESID 186 (I): H 8.878 8.878 8.112 0.766 RESID 187 (N): N 126.999 126.999 123.210 3.789 RESID 187 (N): HA 4.396 4.396 4.947 -0.551 RESID 187 (N): H 8.575 8.575 8.227 0.348 RESID 188 (F): N 129.819 129.819 129.138 0.681 RESID 188 (F): HA 4.591 4.591 4.400 0.191 RESID 188 (F): H 9.365 9.365 9.019 0.346 RESID 189 (L): N 119.292 119.292 120.867 -1.575 RESID 189 (L): HA 3.833 3.833 3.784 0.049 RESID 189 (L): H 8.551 8.551 8.314 0.237 RESID 191 (A): N 120.347 120.347 123.860 -3.513 RESID 191 (A): HA 4.297 4.297 3.995 0.302 RESID 191 (A): H 7.973 7.973 8.363 -0.390 RESID 192 (A): N 121.365 121.365 120.290 1.075 RESID 192 (A): HA 4.017 4.017 4.097 -0.080 RESID 192 (A): H 9.258 9.258 8.439 0.819 RESID 193 (T): N 117.027 117.027 115.621 1.406 RESID 193 (T): HA 3.825 3.825 3.919 -0.094 RESID 193 (T): H 8.209 8.209 7.795 0.414 RESID 194 (H): N 120.231 120.231 120.403 -0.172 RESID 194 (H): HA 4.233 4.233 4.496 -0.263 RESID 194 (H): H 7.805 7.805 8.396 -0.591 RESID 195 (A): N 121.346 121.346 122.903 -1.557 RESID 195 (A): HA 4.180 4.180 4.257 -0.077 RESID 195 (A): H 8.693 8.693 7.772 0.921 RESID 196 (L): N 114.951 114.951 114.188 0.763 RESID 196 (L): HA 4.158 4.158 4.371 -0.213 RESID 196 (L): H 8.714 8.714 8.247 0.467 RESID 197 (G): N 107.954 107.954 104.973 2.981 RESID 197 (G): H 7.540 7.540 7.858 -0.318 RESID 198 (H): N 121.996 121.996 121.238 0.758 RESID 198 (H): HA 4.809 4.809 4.583 0.226 RESID 198 (H): H 7.205 7.205 7.506 -0.301 RESID 199 (S): N 118.570 118.570 113.974 4.596 RESID 199 (S): HA 4.448 4.448 4.418 0.030 RESID 199 (S): H 7.886 7.886 7.627 0.259 RESID 200 (L): N 114.779 114.779 116.582 -1.803 RESID 200 (L): H 7.106 7.106 7.840 -0.734 RESID 201 (G): N 108.350 108.350 105.730 2.620 RESID 201 (G): H 8.213 8.213 7.353 0.860 RESID 202 (M): N 119.623 119.623 119.781 -0.158 RESID 202 (M): HA 4.484 4.484 4.415 0.069 RESID 202 (M): H 8.189 8.189 8.098 0.091 RESID 203 (G): N 109.770 109.770 108.852 0.918 RESID 203 (G): H 8.413 8.413 8.341 0.072 RESID 204 (H): N 115.793 115.793 117.168 -1.375 RESID 204 (H): HA 5.374 5.374 5.002 0.372 RESID 204 (H): H 8.383 8.383 8.324 0.059 RESID 205 (S): N 115.497 115.497 114.646 0.851 RESID 205 (S): HA 4.721 4.721 4.705 0.016 RESID 205 (S): H 7.223 7.223 8.670 -1.447 RESID 206 (S): N 119.268 119.268 116.904 2.364 RESID 206 (S): HA 3.721 3.721 4.701 -0.980 RESID 206 (S): H 8.290 8.290 8.607 -0.317 RESID 207 (D): N 126.656 126.656 121.634 5.022 RESID 207 (D): H 8.541 8.541 7.453 1.088 RESID 209 (N): N 115.911 115.911 116.784 -0.873 RESID 209 (N): HA 4.616 4.616 4.431 0.185 RESID 209 (N): H 8.374 8.374 8.019 0.355 RESID 210 (A): N 124.929 124.929 121.593 3.336 RESID 210 (A): HA 4.154 4.154 4.205 -0.051 RESID 210 (A): H 8.182 8.182 6.943 1.239 RESID 211 (V): N 130.383 130.383 119.663 10.720 RESID 211 (V): HA 4.250 4.250 3.780 0.470 RESID 211 (V): H 11.554 11.554 8.567 2.987 RESID 212 (M): N 113.319 113.319 117.035 -3.716 RESID 212 (M): H 7.741 7.741 8.044 -0.303 RESID 213 (Y): N 130.006 130.006 122.986 7.020 RESID 213 (Y): H 7.899 7.899 7.608 0.291 RESID 215 (T): N 104.747 104.747 108.027 -3.280 RESID 215 (T): HA 4.404 4.404 4.318 0.086 RESID 215 (T): H 6.402 6.402 7.301 -0.899 RESID 216 (Y): N 124.699 124.699 123.666 1.033 RESID 216 (Y): H 8.341 8.341 7.573 0.768 RESID 217 (G): N 116.288 116.288 112.808 3.480 RESID 217 (G): H 7.685 7.685 8.150 -0.465 RESID 218 (N): N 119.920 119.920 115.357 4.563 RESID 218 (N): HA 4.620 4.620 4.920 -0.300 RESID 218 (N): H 8.221 8.221 8.637 -0.416 RESID 219 (G): N 109.601 109.601 107.773 1.828 RESID 219 (G): H 8.072 8.072 7.653 0.419 RESID 220 (D): N 123.006 123.006 120.824 2.182 RESID 220 (D): H 8.280 8.280 8.060 0.220 RESID 222 (Q): N 116.642 116.642 119.283 -2.641 RESID 222 (Q): H 8.215 8.215 8.487 -0.272 RESID 223 (N): N 118.361 118.361 118.430 -0.069 RESID 223 (N): H 7.970 7.970 8.367 -0.397 RESID 225 (K): N 122.215 122.215 125.052 -2.837 RESID 225 (K): HA 4.416 4.416 4.348 0.068 RESID 225 (K): H 7.656 7.656 7.709 -0.053 RESID 226 (L): N 119.165 119.165 120.632 -1.467 RESID 226 (L): HA 4.088 4.088 4.511 -0.423 RESID 226 (L): H 7.984 7.984 8.110 -0.126 RESID 227 (S): N 120.520 120.520 116.435 4.085 RESID 227 (S): HA 4.676 4.676 4.488 0.188 RESID 227 (S): H 9.646 9.646 8.459 1.187 RESID 228 (Q): HA 4.674 4.674 4.223 0.451 RESID 229 (D): HA 4.374 4.374 4.455 -0.081 RESID 229 (D): H 8.113 8.113 8.275 -0.162 RESID 230 (D): N 119.878 119.878 119.203 0.675 RESID 230 (D): HA 4.338 4.338 4.506 -0.168 RESID 230 (D): H 7.397 7.397 7.701 -0.304 RESID 231 (I): N 120.389 120.389 119.481 0.908 RESID 231 (I): HA 3.655 3.655 3.732 -0.077 RESID 231 (I): H 8.100 8.100 7.419 0.681 RESID 232 (K): N 119.084 119.084 119.667 -0.583 RESID 232 (K): HA 4.095 4.095 4.069 0.026 RESID 232 (K): H 8.581 8.581 8.101 0.480 RESID 233 (G): N 106.424 106.424 107.102 -0.678 RESID 233 (G): H 8.061 8.061 7.756 0.305 RESID 234 (I): N 125.166 125.166 122.045 3.121 RESID 234 (I): H 8.517 8.517 7.638 0.879 RESID 235 (Q): N 122.969 122.969 120.102 2.867 RESID 235 (Q): HA 4.381 4.381 4.083 0.298 RESID 235 (Q): H 8.291 8.291 8.278 0.013 RESID 236 (K): N 123.770 123.770 116.237 7.533 RESID 236 (K): H 8.035 8.035 7.576 0.459 RESID 237 (L): N 116.854 116.854 118.920 -2.066 RESID 237 (L): HA 3.959 3.959 4.066 -0.107 RESID 237 (L): H 6.886 6.886 7.690 -0.804 RESID 238 (Y): N 112.132 112.132 112.946 -0.814 RESID 238 (Y): HA 4.626 4.626 4.616 0.010 RESID 238 (Y): H 7.459 7.459 7.430 0.029 RESID 239 (G): N 110.898 110.898 107.467 3.431 RESID 239 (G): H 8.442 8.442 7.374 1.068 RESID 240 (K): N 114.400 114.400 120.258 -5.858 RESID 240 (K): HA 4.804 4.804 4.406 0.398 RESID 240 (K): H 7.865 7.865 8.428 -0.563 RESID 241 (R): N 123.851 123.851 122.490 1.361 RESID 241 (R): H 7.760 7.760 8.657 -0.897 RESID 242 (S): N 135.647 135.647 114.094 21.553 RESID 242 (S): H 9.158 9.158 8.563 0.595 N HA C CA CB H RESID 4 (A): 3.349 ----- ----- ----- ----- -0.058 RESID 5 (G): 4.391 ----- ----- ----- ----- 0.442 RESID 6 (G): 0.381 ----- ----- ----- ----- 0.590 RESID 7 (M): -1.195 ----- ----- ----- ----- 0.695 RESID 8 (S): 0.073 -0.318 ----- ----- ----- 0.182 RESID 9 (E): -1.265 0.086 ----- ----- ----- -0.226 RESID 10 (L): 2.005 ----- ----- ----- ----- 0.177 RESID 11 (Q): 2.130 0.121 ----- ----- ----- -0.149 RESID 12 (W): -0.256 ----- ----- ----- ----- 0.127 RESID 13 (E): 3.435 ----- ----- ----- ----- 0.499 RESID 14 (Q): 2.369 -0.028 ----- ----- ----- 0.529 RESID 15 (A): -0.703 0.070 ----- ----- ----- 0.306 RESID 16 (Q): 1.393 -0.280 ----- ----- ----- 0.381 RESID 17 (D): 0.130 0.126 ----- ----- ----- 0.410 RESID 18 (Y): 1.430 ----- ----- ----- ----- 0.227 RESID 19 (L): -0.153 0.727 ----- ----- ----- 0.906 RESID 20 (K): 6.009 0.037 ----- ----- ----- 1.374 RESID 21 (R): -0.477 -0.274 ----- ----- ----- 0.789 RESID 22 (F): -3.906 ----- ----- ----- ----- 1.047 RESID 23 (Y): -1.053 ----- ----- ----- ----- -0.230 RESID 24 (L): -2.879 0.174 ----- ----- ----- -1.173 RESID 25 (Y): 1.928 -0.297 ----- ----- ----- 0.161 RESID 26 (D): 6.731 -0.264 ----- ----- ----- 0.139 RESID 28 (E): 2.970 -0.013 ----- ----- ----- 0.540 RESID 29 (T): 0.198 -0.035 ----- ----- ----- -0.151 RESID 30 (K): 0.818 -0.150 ----- ----- ----- 0.769 RESID 32 (A): -1.099 0.263 ----- ----- ----- -0.274 RESID 33 (N): 1.315 0.105 ----- ----- ----- -0.468 RESID 34 (S): 0.338 0.100 ----- ----- ----- 0.591 RESID 35 (L): 0.278 -0.651 ----- ----- ----- -0.375 RESID 36 (E): -0.012 -0.038 ----- ----- ----- -0.150 RESID 37 (A): -0.703 0.063 ----- ----- ----- 0.250 RESID 38 (K): 0.127 0.205 ----- ----- ----- 0.387 RESID 39 (L): 2.592 -0.126 ----- ----- ----- -0.019 RESID 40 (K): -0.877 0.716 ----- ----- ----- -0.417 RESID 41 (E): 2.007 -0.090 ----- ----- ----- -0.373 RESID 42 (M): 3.671 -0.065 ----- ----- ----- 0.082 RESID 43 (Q): 1.437 -0.192 ----- ----- ----- -0.028 RESID 44 (K): -1.052 -0.122 ----- ----- ----- 0.651 RESID 45 (F): 4.042 -0.433 ----- ----- ----- 0.344 RESID 46 (F): -3.304 0.138 ----- ----- ----- 0.061 RESID 47 (G): 3.956 ----- ----- ----- ----- 0.305 RESID 48 (L): -1.358 ----- ----- ----- ----- 0.503 RESID 49 (P): ----- -0.241 ----- ----- ----- ----- RESID 50 (I): 8.226 ----- ----- ----- ----- 1.024 RESID 51 (T): -0.158 ----- ----- ----- ----- -0.088 RESID 52 (G): 0.619 ----- ----- ----- ----- 0.080 RESID 53 (M): -3.361 -0.557 ----- ----- ----- 0.159 RESID 54 (L): 0.452 -1.007 ----- ----- ----- -0.445 RESID 55 (N): -4.145 -0.050 ----- ----- ----- -1.513 RESID 56 (S): -1.186 0.717 ----- ----- ----- -0.998 RESID 57 (R): 1.084 0.316 ----- ----- ----- -0.458 RESID 58 (V): 1.366 -0.370 ----- ----- ----- -0.210 RESID 59 (I): 1.026 -0.120 ----- ----- ----- 0.050 RESID 60 (E): -0.271 ----- ----- ----- ----- 0.467 RESID 61 (I): 5.758 -0.136 ----- ----- ----- -0.182 RESID 62 (M): 2.091 -0.906 ----- ----- ----- 0.657 RESID 63 (Q): 1.299 -0.243 ----- ----- ----- -0.030 RESID 64 (K): -1.399 0.174 ----- ----- ----- 0.001 RESID 66 (R): -7.259 -0.101 ----- ----- ----- -0.379 RESID 67 (C): 3.373 -0.734 ----- ----- ----- -0.603 RESID 68 (G): 7.137 ----- ----- ----- ----- 1.329 RESID 69 (V): 11.273 -0.719 ----- ----- ----- 2.091 RESID 71 (D): -4.047 -0.234 ----- ----- ----- -0.449 RESID 72 (V): -5.879 -0.185 ----- ----- ----- -0.814 RESID 73 (A): -2.452 0.031 ----- ----- ----- -0.455 RESID 74 (E): -2.912 -0.458 ----- ----- ----- 0.542 RESID 75 (Y): 2.376 0.073 ----- ----- ----- -0.752 RESID 76 (S): 2.951 ----- ----- ----- ----- -1.013 RESID 77 (L): 2.244 -0.430 ----- ----- ----- 0.076 RESID 78 (F): -1.177 -0.206 ----- ----- ----- 0.121 RESID 79 (P): ----- 0.170 ----- ----- ----- ----- RESID 80 (N): -0.985 0.056 ----- ----- ----- -0.425 RESID 81 (S): ----- -0.187 ----- ----- ----- ----- RESID 83 (K): -4.258 -0.459 ----- ----- ----- -0.670 RESID 84 (W): -0.339 -0.745 ----- ----- ----- -0.972 RESID 85 (T): -3.515 0.290 ----- ----- ----- 0.014 RESID 86 (S): 3.722 0.029 ----- ----- ----- -0.034 RESID 87 (K): -2.051 -0.082 ----- ----- ----- -0.316 RESID 88 (V): -3.036 0.064 ----- ----- ----- 0.203 RESID 89 (V): 1.732 0.043 ----- ----- ----- -0.340 RESID 90 (T): -0.901 0.054 ----- ----- ----- 0.829 RESID 91 (Y): -0.140 -0.068 ----- ----- ----- 0.454 RESID 92 (R): -0.629 -0.444 ----- ----- ----- -0.213 RESID 93 (I): 1.312 0.214 ----- ----- ----- -0.077 RESID 94 (V): -1.154 -0.265 ----- ----- ----- 0.460 RESID 95 (S): -1.059 -0.150 ----- ----- ----- -0.274 RESID 96 (Y): -1.087 ----- ----- ----- ----- 0.121 RESID 98 (R): 5.551 0.241 ----- ----- ----- 0.683 RESID 99 (D): 1.616 -0.146 ----- ----- ----- 0.272 RESID 100 (L): -1.781 0.207 ----- ----- ----- -0.337 RESID 102 (H): ----- 0.729 ----- ----- ----- ----- RESID 103 (I): 2.100 0.469 ----- ----- ----- 0.229 RESID 104 (T): 5.584 -0.003 ----- ----- ----- -1.088 RESID 105 (V): 2.075 -0.319 ----- ----- ----- -0.068 RESID 106 (D): 0.346 ----- ----- ----- ----- 0.842 RESID 107 (R): 3.151 0.093 ----- ----- ----- 0.778 RESID 108 (L): 3.223 0.046 ----- ----- ----- 1.290 RESID 109 (V): 4.039 -0.272 ----- ----- ----- 0.532 RESID 110 (S): -4.992 0.367 ----- ----- ----- -0.096 RESID 111 (K): 1.273 -0.098 ----- ----- ----- 0.484 RESID 112 (A): 3.030 -0.004 ----- ----- ----- 0.934 RESID 113 (L): -3.541 0.046 ----- ----- ----- 0.535 RESID 114 (N): 0.014 0.092 ----- ----- ----- -0.073 RESID 115 (M): 3.020 -0.062 ----- ----- ----- 0.550 RESID 116 (W): -0.366 -0.091 ----- ----- ----- -1.160 RESID 117 (G): -1.674 ----- ----- ----- ----- 0.643 RESID 118 (K): -0.358 -0.136 ----- ----- ----- -0.292 RESID 119 (E): -4.972 0.454 ----- ----- ----- -0.285 RESID 120 (I): -9.752 0.706 ----- ----- ----- -0.777 RESID 121 (P): ----- 0.117 ----- ----- ----- ----- RESID 122 (L): -0.025 0.258 ----- ----- ----- -0.943 RESID 123 (H): -3.758 -0.028 ----- ----- ----- -1.120 RESID 124 (F): -2.911 -0.011 ----- ----- ----- -0.276 RESID 125 (R): -0.312 -0.102 ----- ----- ----- -0.643 RESID 126 (K): 3.075 -0.142 ----- ----- ----- 0.109 RESID 127 (V): -2.527 0.275 ----- ----- ----- -0.106 RESID 128 (V): -2.420 0.152 ----- ----- ----- 0.213 RESID 129 (W): 0.001 -0.149 ----- ----- ----- -0.078 RESID 130 (G): -2.552 ----- ----- ----- ----- -0.349 RESID 131 (T): 1.653 -0.224 ----- ----- ----- -0.117 RESID 132 (A): -1.069 -0.049 ----- ----- ----- -0.572 RESID 133 (D): 0.242 -0.103 ----- ----- ----- 0.129 RESID 134 (I): 4.712 -0.418 ----- ----- ----- 0.559 RESID 135 (M): -0.082 0.332 ----- ----- ----- -1.750 RESID 136 (I): -0.366 0.609 ----- ----- ----- -0.352 RESID 137 (G): -1.697 ----- ----- ----- ----- -0.335 RESID 138 (F): -4.519 0.148 ----- ----- ----- -1.381 RESID 139 (A): -3.110 -0.056 ----- ----- ----- -0.154 RESID 140 (R): -1.317 0.149 ----- ----- ----- -0.074 RESID 141 (G): -6.099 ----- ----- ----- ----- -0.396 RESID 143 (H): 5.081 ----- ----- ----- ----- 1.313 RESID 145 (D): -4.279 -0.119 ----- ----- ----- -1.051 RESID 146 (S): ----- -0.152 ----- ----- ----- -0.160 RESID 147 (Y): 4.787 0.531 ----- ----- ----- -0.763 RESID 149 (F): -0.027 ----- ----- ----- ----- -0.384 RESID 150 (D): -3.129 0.625 ----- ----- ----- -0.287 RESID 151 (G): 0.504 ----- ----- ----- ----- 0.953 RESID 152 (P): ----- -0.421 ----- ----- ----- ----- RESID 153 (G): 5.954 ----- ----- ----- ----- 2.192 RESID 154 (N): 2.104 -0.202 ----- ----- ----- 0.888 RESID 155 (T): 3.320 1.228 ----- ----- ----- 1.228 RESID 156 (L): 3.751 -0.144 ----- ----- ----- 0.407 RESID 157 (A): -5.184 -0.014 ----- ----- ----- 0.006 RESID 158 (H): -6.237 -0.123 ----- ----- ----- 0.406 RESID 159 (A): -6.959 -0.113 ----- ----- ----- -1.864 RESID 160 (F): -2.680 -0.287 ----- ----- ----- -0.418 RESID 161 (A): 1.265 -0.487 ----- ----- ----- -0.635 RESID 162 (P): ----- -0.092 ----- ----- ----- ----- RESID 163 (G): -1.599 ----- ----- ----- ----- -1.308 RESID 165 (G): ----- ----- ----- ----- ----- 0.920 RESID 166 (L): ----- -0.069 ----- ----- ----- ----- RESID 167 (G): 0.026 ----- ----- ----- ----- 0.504 RESID 168 (G): 13.247 ----- ----- ----- ----- -0.384 RESID 169 (D): 1.020 ----- ----- ----- ----- 0.555 RESID 170 (A): -4.231 0.285 ----- ----- ----- -0.051 RESID 171 (H): -0.882 0.212 ----- ----- ----- 0.616 RESID 172 (F): 0.929 ----- ----- ----- ----- -0.605 RESID 173 (D): 1.613 -1.437 ----- ----- ----- -0.968 RESID 174 (E): 5.041 ----- ----- ----- ----- 0.473 RESID 175 (D): -1.708 0.051 ----- ----- ----- 0.899 RESID 176 (E): -2.523 ----- ----- ----- ----- -1.060 RESID 177 (R): -4.046 0.247 ----- ----- ----- -0.684 RESID 178 (W): 4.133 -0.279 ----- ----- ----- 0.183 RESID 179 (T): 0.905 0.289 ----- ----- ----- 0.140 RESID 180 (D): -1.853 -0.423 ----- ----- ----- -0.233 RESID 181 (G): 2.974 ----- ----- ----- ----- 0.346 RESID 182 (S): -1.256 -0.058 ----- ----- ----- 0.095 RESID 183 (S): 3.282 ----- ----- ----- ----- -0.727 RESID 184 (L): -1.494 -0.034 ----- ----- ----- -0.210 RESID 185 (G): 3.348 ----- ----- ----- ----- 0.775 RESID 186 (I): 3.161 -0.548 ----- ----- ----- 0.766 RESID 187 (N): 3.789 -0.551 ----- ----- ----- 0.348 RESID 188 (F): 0.681 0.191 ----- ----- ----- 0.346 RESID 189 (L): -1.575 0.049 ----- ----- ----- 0.237 RESID 191 (A): -3.513 0.302 ----- ----- ----- -0.390 RESID 192 (A): 1.075 -0.080 ----- ----- ----- 0.819 RESID 193 (T): 1.406 -0.094 ----- ----- ----- 0.414 RESID 194 (H): -0.172 -0.263 ----- ----- ----- -0.591 RESID 195 (A): -1.557 -0.077 ----- ----- ----- 0.921 RESID 196 (L): 0.763 -0.213 ----- ----- ----- 0.467 RESID 197 (G): 2.981 ----- ----- ----- ----- -0.318 RESID 198 (H): 0.758 0.226 ----- ----- ----- -0.301 RESID 199 (S): 4.596 0.030 ----- ----- ----- 0.259 RESID 200 (L): -1.803 ----- ----- ----- ----- -0.734 RESID 201 (G): 2.620 ----- ----- ----- ----- 0.860 RESID 202 (M): -0.158 0.069 ----- ----- ----- 0.091 RESID 203 (G): 0.918 ----- ----- ----- ----- 0.072 RESID 204 (H): -1.375 0.372 ----- ----- ----- 0.059 RESID 205 (S): 0.851 0.016 ----- ----- ----- -1.447 RESID 206 (S): 2.364 -0.980 ----- ----- ----- -0.317 RESID 207 (D): 5.022 ----- ----- ----- ----- 1.088 RESID 209 (N): -0.873 0.185 ----- ----- ----- 0.355 RESID 210 (A): 3.336 -0.051 ----- ----- ----- 1.239 RESID 211 (V): 10.720 0.470 ----- ----- ----- 2.987 RESID 212 (M): -3.716 ----- ----- ----- ----- -0.303 RESID 213 (Y): 7.020 ----- ----- ----- ----- 0.291 RESID 215 (T): -3.280 0.086 ----- ----- ----- -0.899 RESID 216 (Y): 1.033 ----- ----- ----- ----- 0.768 RESID 217 (G): 3.480 ----- ----- ----- ----- -0.465 RESID 218 (N): 4.563 -0.300 ----- ----- ----- -0.416 RESID 219 (G): 1.828 ----- ----- ----- ----- 0.419 RESID 220 (D): 2.182 ----- ----- ----- ----- 0.220 RESID 222 (Q): -2.641 ----- ----- ----- ----- -0.272 RESID 223 (N): -0.069 ----- ----- ----- ----- -0.397 RESID 225 (K): -2.837 0.068 ----- ----- ----- -0.053 RESID 226 (L): -1.467 -0.423 ----- ----- ----- -0.126 RESID 227 (S): 4.085 0.188 ----- ----- ----- 1.187 RESID 228 (Q): ----- 0.451 ----- ----- ----- ----- RESID 229 (D): ----- -0.081 ----- ----- ----- -0.162 RESID 230 (D): 0.675 -0.168 ----- ----- ----- -0.304 RESID 231 (I): 0.908 -0.077 ----- ----- ----- 0.681 RESID 232 (K): -0.583 0.026 ----- ----- ----- 0.480 RESID 233 (G): -0.678 ----- ----- ----- ----- 0.305 RESID 234 (I): 3.121 ----- ----- ----- ----- 0.879 RESID 235 (Q): 2.867 0.298 ----- ----- ----- 0.013 RESID 236 (K): 7.533 ----- ----- ----- ----- 0.459 RESID 237 (L): -2.066 -0.107 ----- ----- ----- -0.804 RESID 238 (Y): -0.814 0.010 ----- ----- ----- 0.029 RESID 239 (G): 3.431 ----- ----- ----- ----- 1.068 RESID 240 (K): -5.858 0.398 ----- ----- ----- -0.563 RESID 241 (R): 1.361 ----- ----- ----- ----- -0.897 RESID 242 (S): 21.553 ----- ----- ----- ----- 0.595 DATA CS_STAT_INFO N RMS: 3.639 ppm Count: 212 Average Difference: -0.563 +/- 3.604 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 205 Average Difference: 0.043 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 215 Average Difference: -0.056 +/- 0.683 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 123.823 -2.133 RESID 3 (E): H 8.332 8.332 8.946 -0.614 RESID 4 (A): N 124.526 124.526 120.855 3.671 RESID 4 (A): H 8.111 8.111 8.208 -0.097 RESID 5 (G): N 108.229 108.229 105.946 2.283 RESID 5 (G): H 8.286 8.286 7.820 0.466 RESID 6 (G): N 108.867 108.867 107.802 1.065 RESID 6 (G): H 8.239 8.239 7.721 0.518 RESID 7 (M): N 119.984 119.984 120.098 -0.114 RESID 7 (M): H 8.044 8.044 7.529 0.515 RESID 8 (S): N 118.771 118.771 115.613 3.158 RESID 8 (S): HA 4.239 4.239 4.548 -0.309 RESID 8 (S): H 8.738 8.738 8.339 0.399 RESID 9 (E): N 122.551 122.551 124.691 -2.140 RESID 9 (E): HA 4.252 4.252 4.152 0.100 RESID 9 (E): H 8.919 8.919 9.071 -0.152 RESID 10 (L): N 120.638 120.638 119.135 1.503 RESID 10 (L): H 8.017 8.017 8.226 -0.209 RESID 11 (Q): N 119.889 119.889 119.036 0.853 RESID 11 (Q): HA 4.134 4.134 3.923 0.211 RESID 11 (Q): H 7.807 7.807 7.949 -0.142 RESID 12 (W): N 120.951 120.951 122.947 -1.996 RESID 12 (W): H 8.202 8.202 8.706 -0.504 RESID 13 (E): N 121.870 121.870 119.171 2.699 RESID 13 (E): H 8.436 8.436 8.207 0.229 RESID 14 (Q): N 120.646 120.646 118.434 2.212 RESID 14 (Q): HA 4.169 4.169 4.158 0.011 RESID 14 (Q): H 8.159 8.159 7.582 0.577 RESID 15 (A): N 123.216 123.216 121.836 1.380 RESID 15 (A): HA 4.338 4.338 3.982 0.356 RESID 15 (A): H 8.355 8.355 8.393 -0.038 RESID 16 (Q): N 117.766 117.766 116.611 1.155 RESID 16 (Q): HA 3.705 3.705 4.047 -0.342 RESID 16 (Q): H 8.440 8.440 7.612 0.828 RESID 17 (D): N 120.090 120.090 121.790 -1.700 RESID 17 (D): HA 4.463 4.463 4.359 0.104 RESID 17 (D): H 7.899 7.899 8.254 -0.355 RESID 18 (Y): N 122.296 122.296 119.868 2.428 RESID 18 (Y): H 8.264 8.264 8.407 -0.143 RESID 19 (L): N 117.675 117.675 117.065 0.610 RESID 19 (L): HA 4.125 4.125 2.639 1.486 RESID 19 (L): H 8.687 8.687 7.408 1.279 RESID 20 (K): N 124.620 124.620 118.555 6.065 RESID 20 (K): HA 4.143 4.143 3.961 0.182 RESID 20 (K): H 8.790 8.790 7.417 1.373 RESID 21 (R): N 117.608 117.608 117.031 0.577 RESID 21 (R): HA 3.697 3.697 3.890 -0.193 RESID 21 (R): H 7.835 7.835 7.162 0.673 RESID 22 (F): N 112.136 112.136 114.038 -1.902 RESID 22 (F): H 8.003 8.003 7.179 0.824 RESID 23 (Y): N 116.244 116.244 117.710 -1.466 RESID 23 (Y): H 7.678 7.678 8.023 -0.345 RESID 24 (L): N 115.582 115.582 119.134 -3.552 RESID 24 (L): HA 4.135 4.135 4.030 0.105 RESID 24 (L): H 7.238 7.238 7.922 -0.684 RESID 25 (Y): N 119.996 119.996 115.522 4.474 RESID 25 (Y): HA 4.405 4.405 4.828 -0.423 RESID 25 (Y): H 7.826 7.826 7.471 0.355 RESID 26 (D): N 129.292 129.292 122.494 6.798 RESID 26 (D): HA 4.461 4.461 4.816 -0.355 RESID 26 (D): H 8.121 8.121 8.381 -0.260 RESID 28 (E): N 122.115 122.115 121.586 0.529 RESID 28 (E): HA 4.281 4.281 4.423 -0.142 RESID 28 (E): H 8.262 8.262 8.055 0.207 RESID 29 (T): N 114.171 114.171 115.272 -1.101 RESID 29 (T): HA 4.222 4.222 4.166 0.056 RESID 29 (T): H 7.496 7.496 8.313 -0.817 RESID 30 (K): N 123.019 123.019 122.534 0.485 RESID 30 (K): HA 4.218 4.218 4.243 -0.025 RESID 30 (K): H 8.154 8.154 7.583 0.571 RESID 32 (A): N 126.481 126.481 127.815 -1.334 RESID 32 (A): HA 4.250 4.250 4.017 0.233 RESID 32 (A): H 8.424 8.424 8.734 -0.310 RESID 33 (N): N 116.834 116.834 116.202 0.632 RESID 33 (N): HA 4.698 4.698 4.563 0.135 RESID 33 (N): H 8.312 8.312 8.697 -0.385 RESID 34 (S): N 116.960 116.960 116.995 -0.035 RESID 34 (S): HA 4.522 4.522 4.371 0.151 RESID 34 (S): H 8.112 8.112 7.823 0.289 RESID 35 (L): N 125.335 125.335 124.050 1.285 RESID 35 (L): HA 3.551 3.551 3.986 -0.435 RESID 35 (L): H 8.324 8.324 8.518 -0.194 RESID 36 (E): N 119.302 119.302 118.776 0.526 RESID 36 (E): HA 3.943 3.943 3.923 0.020 RESID 36 (E): H 8.239 8.239 8.518 -0.279 RESID 37 (A): N 120.683 120.683 121.024 -0.341 RESID 37 (A): HA 4.047 4.047 4.206 -0.159 RESID 37 (A): H 7.898 7.898 7.922 -0.024 RESID 38 (K): N 119.470 119.470 119.783 -0.313 RESID 38 (K): HA 4.333 4.333 4.017 0.316 RESID 38 (K): H 8.217 8.217 8.017 0.200 RESID 39 (L): N 122.664 122.664 120.071 2.593 RESID 39 (L): HA 3.914 3.914 4.171 -0.257 RESID 39 (L): H 8.658 8.658 7.668 0.990 RESID 40 (K): N 118.301 118.301 118.999 -0.698 RESID 40 (K): HA 4.673 4.673 3.952 0.721 RESID 40 (K): H 8.221 8.221 8.566 -0.345 RESID 41 (E): N 121.462 121.462 119.461 2.001 RESID 41 (E): HA 4.068 4.068 4.139 -0.071 RESID 41 (E): H 7.736 7.736 8.024 -0.288 RESID 42 (M): N 123.761 123.761 119.452 4.309 RESID 42 (M): HA 4.046 4.046 4.305 -0.259 RESID 42 (M): H 7.672 7.672 7.724 -0.052 RESID 43 (Q): N 120.035 120.035 118.761 1.274 RESID 43 (Q): HA 3.796 3.796 3.973 -0.177 RESID 43 (Q): H 8.904 8.904 8.238 0.666 RESID 44 (K): N 119.131 119.131 120.587 -1.456 RESID 44 (K): HA 4.052 4.052 4.157 -0.105 RESID 44 (K): H 8.511 8.511 7.681 0.830 RESID 45 (F): N 123.544 123.544 121.014 2.530 RESID 45 (F): HA 3.850 3.850 4.258 -0.408 RESID 45 (F): H 8.438 8.438 8.037 0.401 RESID 46 (F): N 112.789 112.789 114.983 -2.194 RESID 46 (F): HA 4.582 4.582 4.257 0.325 RESID 46 (F): H 8.273 8.273 8.104 0.169 RESID 47 (G): N 110.408 110.408 106.892 3.516 RESID 47 (G): H 7.922 7.922 7.805 0.117 RESID 48 (L): N 121.853 121.853 122.482 -0.629 RESID 48 (L): H 8.747 8.747 8.038 0.709 RESID 49 (P): HA 4.201 4.201 4.264 -0.063 RESID 50 (I): N 127.000 127.000 120.548 6.452 RESID 50 (I): H 8.529 8.529 7.848 0.681 RESID 51 (T): N 116.519 116.519 119.041 -2.522 RESID 51 (T): H 7.980 7.980 8.513 -0.533 RESID 52 (G): N 112.725 112.725 115.555 -2.830 RESID 52 (G): H 9.483 9.483 9.544 -0.061 RESID 53 (M): N 116.735 116.735 120.137 -3.402 RESID 53 (M): HA 4.044 4.044 4.771 -0.727 RESID 53 (M): H 7.969 7.969 8.962 -0.993 RESID 54 (L): N 122.602 122.602 124.925 -2.323 RESID 54 (L): HA 3.706 3.706 4.686 -0.980 RESID 54 (L): H 7.926 7.926 8.263 -0.337 RESID 55 (N): N 115.755 115.755 122.696 -6.941 RESID 55 (N): HA 4.740 4.740 4.939 -0.199 RESID 55 (N): H 6.555 6.555 8.667 -2.112 RESID 56 (S): N 121.450 121.450 115.918 5.532 RESID 56 (S): HA 4.662 4.662 4.362 0.300 RESID 56 (S): H 8.205 8.205 8.869 -0.664 RESID 57 (R): N 123.219 123.219 122.765 0.454 RESID 57 (R): HA 4.206 4.206 4.192 0.014 RESID 57 (R): H 7.883 7.883 8.059 -0.176 RESID 58 (V): N 118.843 118.843 119.167 -0.324 RESID 58 (V): HA 3.300 3.300 3.510 -0.210 RESID 58 (V): H 7.594 7.594 7.467 0.127 RESID 59 (I): N 119.212 119.212 117.832 1.380 RESID 59 (I): HA 3.469 3.469 3.438 0.031 RESID 59 (I): H 7.326 7.326 7.195 0.131 RESID 60 (E): N 119.544 119.544 120.417 -0.873 RESID 60 (E): H 7.880 7.880 7.365 0.515 RESID 61 (I): N 118.812 118.812 115.436 3.376 RESID 61 (I): HA 3.442 3.442 3.156 0.286 RESID 61 (I): H 7.217 7.217 7.669 -0.452 RESID 62 (M): N 120.202 120.202 119.420 0.782 RESID 62 (M): HA 3.419 3.419 4.145 -0.726 RESID 62 (M): H 7.820 7.820 7.573 0.247 RESID 63 (Q): N 116.274 116.274 113.947 2.327 RESID 63 (Q): HA 4.241 4.241 4.388 -0.147 RESID 63 (Q): H 7.442 7.442 7.511 -0.069 RESID 64 (K): N 121.450 121.450 122.465 -1.015 RESID 64 (K): HA 4.499 4.499 4.202 0.297 RESID 64 (K): H 7.474 7.474 7.025 0.449 RESID 66 (R): N 113.173 113.173 119.562 -6.389 RESID 66 (R): HA 4.439 4.439 4.464 -0.025 RESID 66 (R): H 8.151 8.151 7.526 0.625 RESID 67 (C): N 121.794 121.794 119.097 2.697 RESID 67 (C): HA 4.420 4.420 4.930 -0.510 RESID 67 (C): H 7.709 7.709 8.473 -0.764 RESID 68 (G): N 116.255 116.255 112.863 3.392 RESID 68 (G): H 9.707 9.707 8.580 1.127 RESID 69 (V): N 126.541 126.541 115.235 11.306 RESID 69 (V): HA 3.807 3.807 4.453 -0.646 RESID 69 (V): H 9.118 9.118 6.927 2.191 RESID 71 (D): N 119.114 119.114 126.172 -7.058 RESID 71 (D): HA 4.483 4.483 4.666 -0.183 RESID 71 (D): H 8.067 8.067 8.509 -0.442 RESID 72 (V): N 112.988 112.988 117.729 -4.741 RESID 72 (V): HA 4.281 4.281 4.289 -0.008 RESID 72 (V): H 6.438 6.438 7.091 -0.653 RESID 73 (A): N 125.902 125.902 125.685 0.217 RESID 73 (A): HA 4.267 4.267 4.200 0.067 RESID 73 (A): H 8.171 8.171 8.438 -0.267 RESID 74 (E): N 120.835 120.835 123.937 -3.102 RESID 74 (E): HA 4.083 4.083 4.434 -0.351 RESID 74 (E): H 8.385 8.385 7.733 0.652 RESID 75 (Y): N 121.820 121.820 121.666 0.154 RESID 75 (Y): HA 4.394 4.394 4.296 0.098 RESID 75 (Y): H 8.102 8.102 8.968 -0.866 RESID 76 (S): N 117.881 117.881 114.375 3.506 RESID 76 (S): H 7.718 7.718 8.601 -0.883 RESID 77 (L): N 123.835 123.835 121.486 2.349 RESID 77 (L): HA 4.092 4.092 4.511 -0.419 RESID 77 (L): H 8.033 8.033 7.650 0.383 RESID 78 (F): N 118.893 118.893 121.575 -2.682 RESID 78 (F): HA 4.845 4.845 4.793 0.052 RESID 78 (F): H 7.822 7.822 7.721 0.101 RESID 79 (P): HA 4.331 4.331 4.279 0.052 RESID 80 (N): N 118.184 118.184 122.101 -3.917 RESID 80 (N): HA 4.680 4.680 4.666 0.014 RESID 80 (N): H 8.106 8.106 8.028 0.078 RESID 81 (S): HA 4.636 4.636 4.594 0.042 RESID 83 (K): N 114.696 114.696 116.625 -1.929 RESID 83 (K): HA 4.223 4.223 4.498 -0.275 RESID 83 (K): H 7.361 7.361 7.875 -0.514 RESID 84 (W): N 122.459 122.459 121.921 0.538 RESID 84 (W): HA 4.003 4.003 4.882 -0.879 RESID 84 (W): H 8.020 8.020 8.695 -0.675 RESID 85 (T): N 113.482 113.482 115.943 -2.461 RESID 85 (T): HA 4.586 4.586 4.160 0.426 RESID 85 (T): H 8.833 8.833 8.681 0.152 RESID 86 (S): N 117.316 117.316 115.774 1.542 RESID 86 (S): HA 4.665 4.665 4.645 0.020 RESID 86 (S): H 7.724 7.724 7.963 -0.239 RESID 87 (K): N 120.411 120.411 122.451 -2.040 RESID 87 (K): HA 4.139 4.139 4.286 -0.147 RESID 87 (K): H 8.312 8.312 8.560 -0.248 RESID 88 (V): N 117.674 117.674 120.119 -2.445 RESID 88 (V): HA 4.651 4.651 4.333 0.318 RESID 88 (V): H 7.425 7.425 7.286 0.139 RESID 89 (V): N 131.493 131.493 123.537 7.956 RESID 89 (V): HA 4.141 4.141 4.458 -0.317 RESID 89 (V): H 8.574 8.574 8.327 0.247 RESID 90 (T): N 118.245 118.245 116.249 1.996 RESID 90 (T): HA 5.627 5.627 5.612 0.015 RESID 90 (T): H 9.021 9.021 9.248 -0.227 RESID 91 (Y): N 118.267 118.267 119.764 -1.497 RESID 91 (Y): HA 5.674 5.674 5.805 -0.131 RESID 91 (Y): H 8.555 8.555 8.643 -0.088 RESID 92 (R): N 120.260 120.260 121.989 -1.729 RESID 92 (R): HA 4.646 4.646 4.981 -0.335 RESID 92 (R): H 8.513 8.513 8.145 0.368 RESID 93 (I): N 128.361 128.361 126.182 2.179 RESID 93 (I): HA 4.619 4.619 4.671 -0.052 RESID 93 (I): H 8.878 8.878 8.948 -0.070 RESID 94 (V): N 126.374 126.374 128.302 -1.928 RESID 94 (V): HA 4.000 4.000 4.061 -0.061 RESID 94 (V): H 9.492 9.492 9.147 0.345 RESID 95 (S): N 113.303 113.303 113.309 -0.006 RESID 95 (S): HA 4.705 4.705 4.733 -0.028 RESID 95 (S): H 7.431 7.431 7.526 -0.095 RESID 96 (Y): N 117.054 117.054 118.052 -0.998 RESID 96 (Y): H 8.255 8.255 7.724 0.531 RESID 98 (R): N 128.445 128.445 126.754 1.691 RESID 98 (R): HA 4.338 4.338 3.926 0.412 RESID 98 (R): H 8.964 8.964 8.453 0.511 RESID 99 (D): N 120.412 120.412 118.391 2.021 RESID 99 (D): HA 4.335 4.335 4.527 -0.192 RESID 99 (D): H 8.695 8.695 8.519 0.176 RESID 100 (L): N 116.851 116.851 119.820 -2.969 RESID 100 (L): HA 4.933 4.933 4.887 0.046 RESID 100 (L): H 6.902 6.902 7.411 -0.509 RESID 102 (H): HA 4.167 4.167 4.088 0.079 RESID 103 (I): N 115.469 115.469 116.222 -0.753 RESID 103 (I): HA 4.173 4.173 3.850 0.323 RESID 103 (I): H 8.296 8.296 7.961 0.335 RESID 104 (T): N 119.413 119.413 110.930 8.483 RESID 104 (T): HA 4.019 4.019 4.057 -0.038 RESID 104 (T): H 6.915 6.915 7.797 -0.882 RESID 105 (V): N 123.232 123.232 118.875 4.357 RESID 105 (V): HA 3.414 3.414 3.654 -0.240 RESID 105 (V): H 7.379 7.379 7.079 0.300 RESID 106 (D): N 120.160 120.160 120.392 -0.232 RESID 106 (D): H 8.615 8.615 8.633 -0.018 RESID 107 (R): N 121.041 121.041 118.878 2.163 RESID 107 (R): HA 4.090 4.090 4.123 -0.033 RESID 107 (R): H 8.372 8.372 7.855 0.517 RESID 108 (L): N 121.644 121.644 120.082 1.562 RESID 108 (L): HA 4.253 4.253 4.106 0.147 RESID 108 (L): H 8.768 8.768 7.703 1.065 RESID 109 (V): N 120.347 120.347 117.541 2.806 RESID 109 (V): HA 3.371 3.371 3.646 -0.275 RESID 109 (V): H 8.762 8.762 8.223 0.539 RESID 110 (S): N 112.949 112.949 118.308 -5.359 RESID 110 (S): HA 4.270 4.270 3.787 0.483 RESID 110 (S): H 7.605 7.605 8.097 -0.492 RESID 111 (K): N 122.434 122.434 121.443 0.991 RESID 111 (K): HA 4.042 4.042 3.891 0.151 RESID 111 (K): H 8.146 8.146 7.847 0.299 RESID 112 (A): N 124.099 124.099 119.625 4.474 RESID 112 (A): HA 4.077 4.077 4.025 0.052 RESID 112 (A): H 8.270 8.270 7.548 0.722 RESID 113 (L): N 116.251 116.251 119.607 -3.356 RESID 113 (L): HA 3.722 3.722 3.647 0.075 RESID 113 (L): H 8.019 8.019 7.722 0.297 RESID 114 (N): N 116.659 116.659 117.204 -0.545 RESID 114 (N): HA 4.529 4.529 4.352 0.177 RESID 114 (N): H 8.197 8.197 8.282 -0.085 RESID 115 (M): N 122.118 122.118 118.687 3.431 RESID 115 (M): HA 4.013 4.013 3.873 0.140 RESID 115 (M): H 7.918 7.918 7.400 0.518 RESID 116 (W): N 117.117 117.117 117.100 0.017 RESID 116 (W): HA 4.510 4.510 4.589 -0.079 RESID 116 (W): H 6.773 6.773 7.496 -0.723 RESID 117 (G): N 104.656 104.656 108.078 -3.422 RESID 117 (G): H 9.305 9.305 8.374 0.931 RESID 118 (K): N 118.567 118.567 118.875 -0.308 RESID 118 (K): HA 4.177 4.177 4.222 -0.045 RESID 118 (K): H 7.947 7.947 8.080 -0.133 RESID 119 (E): N 113.899 113.899 118.694 -4.795 RESID 119 (E): HA 4.808 4.808 4.364 0.444 RESID 119 (E): H 7.773 7.773 7.626 0.147 RESID 120 (I): N 111.215 111.215 120.542 -9.327 RESID 120 (I): HA 5.321 5.321 4.827 0.494 RESID 120 (I): H 7.528 7.528 8.432 -0.904 RESID 121 (P): HA 4.621 4.621 4.171 0.450 RESID 122 (L): N 121.481 121.481 120.229 1.252 RESID 122 (L): HA 4.292 4.292 4.126 0.166 RESID 122 (L): H 6.815 6.815 7.901 -1.086 RESID 123 (H): N 120.769 120.769 119.977 0.792 RESID 123 (H): HA 4.592 4.592 4.774 -0.182 RESID 123 (H): H 7.709 7.709 8.054 -0.345 RESID 124 (F): N 120.530 120.530 121.421 -0.891 RESID 124 (F): HA 5.812 5.812 5.403 0.409 RESID 124 (F): H 8.306 8.306 8.746 -0.440 RESID 125 (R): N 123.891 123.891 124.248 -0.357 RESID 125 (R): HA 4.653 4.653 4.771 -0.118 RESID 125 (R): H 8.408 8.408 8.648 -0.240 RESID 126 (K): N 130.178 130.178 125.765 4.413 RESID 126 (K): HA 3.361 3.361 3.803 -0.442 RESID 126 (K): H 8.468 8.468 8.434 0.034 RESID 127 (V): N 125.180 125.180 126.728 -1.548 RESID 127 (V): HA 4.508 4.508 4.195 0.313 RESID 127 (V): H 8.679 8.679 8.415 0.264 RESID 128 (V): N 117.584 117.584 117.854 -0.270 RESID 128 (V): HA 4.286 4.286 4.492 -0.206 RESID 128 (V): H 8.469 8.469 8.000 0.469 RESID 129 (W): N 119.805 119.805 118.923 0.882 RESID 129 (W): HA 4.686 4.686 4.901 -0.215 RESID 129 (W): H 7.447 7.447 7.490 -0.043 RESID 130 (G): N 109.844 109.844 109.891 -0.047 RESID 130 (G): H 8.072 8.072 8.381 -0.309 RESID 131 (T): N 116.125 116.125 112.535 3.590 RESID 131 (T): HA 4.123 4.123 4.278 -0.155 RESID 131 (T): H 8.196 8.196 8.270 -0.074 RESID 132 (A): N 129.613 129.613 127.272 2.341 RESID 132 (A): HA 4.511 4.511 4.592 -0.081 RESID 132 (A): H 7.919 7.919 8.225 -0.306 RESID 133 (D): N 123.004 123.004 119.912 3.092 RESID 133 (D): HA 4.442 4.442 4.742 -0.300 RESID 133 (D): H 8.248 8.248 8.318 -0.070 RESID 134 (I): N 125.478 125.478 123.001 2.477 RESID 134 (I): HA 4.093 4.093 4.437 -0.344 RESID 134 (I): H 8.804 8.804 8.306 0.498 RESID 135 (M): N 127.471 127.471 127.162 0.309 RESID 135 (M): HA 5.194 5.194 4.895 0.299 RESID 135 (M): H 7.437 7.437 9.205 -1.768 RESID 136 (I): N 125.040 125.040 122.889 2.151 RESID 136 (I): HA 5.577 5.577 4.961 0.616 RESID 136 (I): H 9.085 9.085 8.982 0.103 RESID 137 (G): N 112.059 112.059 113.990 -1.931 RESID 137 (G): H 8.568 8.568 8.611 -0.043 RESID 138 (F): N 119.447 119.447 121.347 -1.900 RESID 138 (F): HA 5.454 5.454 5.458 -0.004 RESID 138 (F): H 7.861 7.861 8.641 -0.780 RESID 139 (A): N 123.657 123.657 126.935 -3.278 RESID 139 (A): HA 4.735 4.735 4.753 -0.018 RESID 139 (A): H 8.939 8.939 9.180 -0.241 RESID 140 (R): N 118.688 118.688 120.108 -1.420 RESID 140 (R): HA 5.074 5.074 4.742 0.332 RESID 140 (R): H 8.563 8.563 8.632 -0.069 RESID 141 (G): N 108.964 108.964 110.645 -1.681 RESID 141 (G): H 9.018 9.018 9.251 -0.233 RESID 143 (H): N 120.218 120.218 116.345 3.873 RESID 143 (H): H 8.998 8.998 7.763 1.235 RESID 145 (D): N 117.684 117.684 122.230 -4.546 RESID 145 (D): HA 4.700 4.700 4.755 -0.055 RESID 145 (D): H 7.088 7.088 8.105 -1.017 RESID 146 (S): HA 4.140 4.140 4.365 -0.225 RESID 146 (S): H 8.220 8.220 8.507 -0.287 RESID 147 (Y): N 120.867 120.867 116.300 4.567 RESID 147 (Y): HA 4.788 4.788 4.278 0.510 RESID 147 (Y): H 7.459 7.459 8.133 -0.674 RESID 149 (F): N 120.630 120.630 119.958 0.672 RESID 149 (F): H 8.018 8.018 8.519 -0.501 RESID 150 (D): N 115.626 115.626 116.496 -0.870 RESID 150 (D): HA 4.843 4.843 4.163 0.680 RESID 150 (D): H 7.543 7.543 7.645 -0.102 RESID 151 (G): N 110.700 110.700 108.492 2.208 RESID 151 (G): H 9.074 9.074 8.047 1.027 RESID 152 (P): HA 4.026 4.026 4.194 -0.168 RESID 153 (G): N 118.786 118.786 114.713 4.073 RESID 153 (G): H 11.385 11.385 8.676 2.709 RESID 154 (N): N 120.613 120.613 119.619 0.994 RESID 154 (N): HA 4.198 4.198 4.137 0.061 RESID 154 (N): H 9.225 9.225 8.398 0.827 RESID 155 (T): N 118.700 118.700 115.751 2.949 RESID 155 (T): HA 5.542 5.542 4.302 1.240 RESID 155 (T): H 9.519 9.519 8.438 1.081 RESID 156 (L): N 122.765 122.765 117.903 4.862 RESID 156 (L): HA 4.942 4.942 5.153 -0.211 RESID 156 (L): H 8.500 8.500 8.290 0.210 RESID 157 (A): N 115.545 115.545 119.859 -4.314 RESID 157 (A): HA 5.007 5.007 4.916 0.091 RESID 157 (A): H 7.545 7.545 7.405 0.140 RESID 158 (H): N 111.868 111.868 117.388 -5.520 RESID 158 (H): HA 4.617 4.617 4.815 -0.198 RESID 158 (H): H 8.774 8.774 8.927 -0.153 RESID 159 (A): N 118.565 118.565 121.141 -2.576 RESID 159 (A): HA 4.657 4.657 4.428 0.229 RESID 159 (A): H 6.114 6.114 8.028 -1.914 RESID 160 (F): N 118.042 118.042 119.205 -1.163 RESID 160 (F): HA 4.481 4.481 4.956 -0.475 RESID 160 (F): H 7.897 7.897 8.537 -0.640 RESID 161 (A): N 123.548 123.548 123.244 0.304 RESID 161 (A): HA 4.483 4.483 4.924 -0.441 RESID 161 (A): H 8.089 8.089 8.583 -0.494 RESID 162 (P): HA 2.871 2.871 3.494 -0.623 RESID 163 (G): N 107.255 107.255 109.625 -2.370 RESID 163 (G): H 5.992 5.992 7.101 -1.109 RESID 165 (G): H 9.149 9.149 7.881 1.268 RESID 166 (L): HA 4.153 4.153 4.195 -0.042 RESID 167 (G): N 103.338 103.338 102.451 0.887 RESID 167 (G): H 7.774 7.774 7.339 0.435 RESID 168 (G): N 121.031 121.031 108.055 12.976 RESID 168 (G): H 7.685 7.685 8.453 -0.768 RESID 169 (D): N 123.703 123.703 122.170 1.533 RESID 169 (D): H 8.578 8.578 7.884 0.694 RESID 170 (A): N 119.569 119.569 121.298 -1.729 RESID 170 (A): HA 4.704 4.704 4.603 0.101 RESID 170 (A): H 8.371 8.371 9.065 -0.694 RESID 171 (H): N 120.286 120.286 121.174 -0.888 RESID 171 (H): HA 5.730 5.730 5.101 0.629 RESID 171 (H): H 8.513 8.513 8.457 0.056 RESID 172 (F): N 120.919 120.919 123.349 -2.430 RESID 172 (F): H 8.457 8.457 8.704 -0.247 RESID 173 (D): N 123.993 123.993 121.559 2.434 RESID 173 (D): HA 3.896 3.896 5.324 -1.428 RESID 173 (D): H 7.915 7.915 8.585 -0.670 RESID 174 (E): N 132.684 132.684 127.722 4.962 RESID 174 (E): H 9.461 9.461 8.748 0.713 RESID 175 (D): N 117.313 117.313 117.933 -0.620 RESID 175 (D): HA 4.797 4.797 4.671 0.126 RESID 175 (D): H 8.756 8.756 7.976 0.780 RESID 176 (E): N 116.511 116.511 118.960 -2.449 RESID 176 (E): H 7.154 7.154 7.484 -0.330 RESID 177 (R): N 121.920 121.920 124.636 -2.716 RESID 177 (R): HA 4.625 4.625 4.266 0.359 RESID 177 (R): H 7.555 7.555 8.314 -0.759 RESID 178 (W): N 129.182 129.182 125.427 3.755 RESID 178 (W): HA 5.113 5.113 5.443 -0.330 RESID 178 (W): H 8.788 8.788 8.314 0.474 RESID 179 (T): N 112.874 112.874 111.759 1.115 RESID 179 (T): HA 5.015 5.015 4.679 0.336 RESID 179 (T): H 8.946 8.946 8.746 0.200 RESID 180 (D): N 121.969 121.969 121.489 0.480 RESID 180 (D): HA 4.422 4.422 4.809 -0.387 RESID 180 (D): H 8.478 8.478 8.679 -0.201 RESID 181 (G): N 110.059 110.059 106.919 3.140 RESID 181 (G): H 8.572 8.572 8.241 0.331 RESID 182 (S): N 115.564 115.564 115.310 0.254 RESID 182 (S): HA 4.599 4.599 4.619 -0.020 RESID 182 (S): H 8.173 8.173 7.761 0.411 RESID 183 (S): N 117.066 117.066 115.783 1.283 RESID 183 (S): H 7.819 7.819 8.546 -0.727 RESID 184 (L): N 121.954 121.954 119.077 2.877 RESID 184 (L): HA 4.362 4.362 4.544 -0.182 RESID 184 (L): H 8.104 8.104 7.883 0.221 RESID 185 (G): N 108.989 108.989 106.110 2.879 RESID 185 (G): H 7.954 7.954 7.358 0.596 RESID 186 (I): N 123.084 123.084 120.043 3.041 RESID 186 (I): HA 3.779 3.779 4.259 -0.480 RESID 186 (I): H 8.878 8.878 8.359 0.519 RESID 187 (N): N 126.999 126.999 123.495 3.504 RESID 187 (N): HA 4.396 4.396 4.869 -0.473 RESID 187 (N): H 8.575 8.575 8.584 -0.009 RESID 188 (F): N 129.819 129.819 128.234 1.585 RESID 188 (F): HA 4.591 4.591 4.358 0.233 RESID 188 (F): H 9.365 9.365 8.961 0.404 RESID 189 (L): N 119.292 119.292 120.273 -0.981 RESID 189 (L): HA 3.833 3.833 3.816 0.017 RESID 189 (L): H 8.551 8.551 7.877 0.674 RESID 191 (A): N 120.347 120.347 120.767 -0.420 RESID 191 (A): HA 4.297 4.297 3.961 0.336 RESID 191 (A): H 7.973 7.973 7.822 0.151 RESID 192 (A): N 121.365 121.365 119.654 1.711 RESID 192 (A): HA 4.017 4.017 4.230 -0.213 RESID 192 (A): H 9.258 9.258 8.670 0.588 RESID 193 (T): N 117.027 117.027 115.669 1.358 RESID 193 (T): HA 3.825 3.825 3.873 -0.048 RESID 193 (T): H 8.209 8.209 7.666 0.543 RESID 194 (H): N 120.231 120.231 119.289 0.942 RESID 194 (H): HA 4.233 4.233 4.476 -0.243 RESID 194 (H): H 7.805 7.805 8.073 -0.268 RESID 195 (A): N 121.346 121.346 121.934 -0.588 RESID 195 (A): HA 4.180 4.180 4.201 -0.021 RESID 195 (A): H 8.693 8.693 7.550 1.143 RESID 196 (L): N 114.951 114.951 116.355 -1.404 RESID 196 (L): HA 4.158 4.158 4.401 -0.243 RESID 196 (L): H 8.714 8.714 8.286 0.428 RESID 197 (G): N 107.954 107.954 109.005 -1.051 RESID 197 (G): H 7.540 7.540 8.184 -0.644 RESID 198 (H): N 121.996 121.996 120.061 1.935 RESID 198 (H): HA 4.809 4.809 4.403 0.406 RESID 198 (H): H 7.205 7.205 7.729 -0.524 RESID 199 (S): N 118.570 118.570 114.337 4.233 RESID 199 (S): HA 4.448 4.448 4.747 -0.299 RESID 199 (S): H 7.886 7.886 7.871 0.015 RESID 200 (L): N 114.779 114.779 118.430 -3.651 RESID 200 (L): H 7.106 7.106 7.417 -0.311 RESID 201 (G): N 108.350 108.350 105.243 3.107 RESID 201 (G): H 8.213 8.213 7.435 0.778 RESID 202 (M): N 119.623 119.623 120.098 -0.475 RESID 202 (M): HA 4.484 4.484 4.450 0.034 RESID 202 (M): H 8.189 8.189 7.703 0.486 RESID 203 (G): N 109.770 109.770 108.533 1.237 RESID 203 (G): H 8.413 8.413 8.283 0.130 RESID 204 (H): N 115.793 115.793 118.430 -2.637 RESID 204 (H): HA 5.374 5.374 4.817 0.557 RESID 204 (H): H 8.383 8.383 8.372 0.011 RESID 205 (S): N 115.497 115.497 117.729 -2.232 RESID 205 (S): HA 4.721 4.721 4.605 0.116 RESID 205 (S): H 7.223 7.223 8.660 -1.437 RESID 206 (S): N 119.268 119.268 116.203 3.065 RESID 206 (S): HA 3.721 3.721 4.726 -1.005 RESID 206 (S): H 8.290 8.290 8.563 -0.273 RESID 207 (D): N 126.656 126.656 123.917 2.739 RESID 207 (D): H 8.541 8.541 7.623 0.918 RESID 209 (N): N 115.911 115.911 115.775 0.136 RESID 209 (N): HA 4.616 4.616 4.541 0.075 RESID 209 (N): H 8.374 8.374 8.350 0.024 RESID 210 (A): N 124.929 124.929 122.024 2.905 RESID 210 (A): HA 4.154 4.154 4.189 -0.035 RESID 210 (A): H 8.182 8.182 7.107 1.075 RESID 211 (V): N 130.383 130.383 121.262 9.121 RESID 211 (V): HA 4.250 4.250 3.968 0.282 RESID 211 (V): H 11.554 11.554 8.827 2.727 RESID 212 (M): N 113.319 113.319 115.554 -2.235 RESID 212 (M): H 7.741 7.741 8.052 -0.311 RESID 213 (Y): N 130.006 130.006 122.721 7.285 RESID 213 (Y): H 7.899 7.899 7.670 0.229 RESID 215 (T): N 104.747 104.747 111.581 -6.834 RESID 215 (T): HA 4.404 4.404 3.330 1.073 RESID 215 (T): H 6.402 6.402 7.737 -1.335 RESID 216 (Y): N 124.699 124.699 122.289 2.410 RESID 216 (Y): H 8.341 8.341 7.994 0.347 RESID 217 (G): N 116.288 116.288 108.171 8.117 RESID 217 (G): H 7.685 7.685 8.722 -1.037 RESID 218 (N): N 119.920 119.920 115.163 4.757 RESID 218 (N): HA 4.620 4.620 5.074 -0.454 RESID 218 (N): H 8.221 8.221 8.518 -0.297 RESID 219 (G): N 109.601 109.601 107.472 2.129 RESID 219 (G): H 8.072 8.072 7.815 0.257 RESID 220 (D): N 123.006 123.006 121.462 1.544 RESID 220 (D): H 8.280 8.280 8.264 0.016 RESID 222 (Q): N 116.642 116.642 122.929 -6.287 RESID 222 (Q): H 8.215 8.215 8.681 -0.466 RESID 223 (N): N 118.361 118.361 117.396 0.965 RESID 223 (N): H 7.970 7.970 8.256 -0.286 RESID 225 (K): N 122.215 122.215 127.215 -5.000 RESID 225 (K): HA 4.416 4.416 4.361 0.055 RESID 225 (K): H 7.656 7.656 7.725 -0.069 RESID 226 (L): N 119.165 119.165 119.528 -0.363 RESID 226 (L): HA 4.088 4.088 4.588 -0.500 RESID 226 (L): H 7.984 7.984 8.096 -0.112 RESID 227 (S): N 120.520 120.520 115.820 4.700 RESID 227 (S): HA 4.676 4.676 4.412 0.264 RESID 227 (S): H 9.646 9.646 8.632 1.014 RESID 228 (Q): HA 4.674 4.674 4.237 0.437 RESID 229 (D): HA 4.374 4.374 4.494 -0.120 RESID 229 (D): H 8.113 8.113 8.271 -0.158 RESID 230 (D): N 119.878 119.878 118.844 1.034 RESID 230 (D): HA 4.338 4.338 4.462 -0.124 RESID 230 (D): H 7.397 7.397 7.813 -0.416 RESID 231 (I): N 120.389 120.389 119.163 1.226 RESID 231 (I): HA 3.655 3.655 4.076 -0.421 RESID 231 (I): H 8.100 8.100 7.227 0.873 RESID 232 (K): N 119.084 119.084 120.420 -1.336 RESID 232 (K): HA 4.095 4.095 4.097 -0.002 RESID 232 (K): H 8.581 8.581 7.790 0.791 RESID 233 (G): N 106.424 106.424 106.179 0.245 RESID 233 (G): H 8.061 8.061 8.101 -0.040 RESID 234 (I): N 125.166 125.166 123.224 1.942 RESID 234 (I): H 8.517 8.517 7.533 0.984 RESID 235 (Q): N 122.969 122.969 118.779 4.190 RESID 235 (Q): HA 4.381 4.381 4.134 0.247 RESID 235 (Q): H 8.291 8.291 7.969 0.322 RESID 236 (K): N 123.770 123.770 119.067 4.703 RESID 236 (K): H 8.035 8.035 7.496 0.539 RESID 237 (L): N 116.854 116.854 118.763 -1.909 RESID 237 (L): HA 3.959 3.959 3.939 0.020 RESID 237 (L): H 6.886 6.886 7.433 -0.547 RESID 238 (Y): N 112.132 112.132 114.719 -2.587 RESID 238 (Y): HA 4.626 4.626 4.692 -0.066 RESID 238 (Y): H 7.459 7.459 7.308 0.151 RESID 239 (G): N 110.898 110.898 106.842 4.056 RESID 239 (G): H 8.442 8.442 7.384 1.058 RESID 240 (K): N 114.400 114.400 121.018 -6.618 RESID 240 (K): HA 4.804 4.804 4.548 0.256 RESID 240 (K): H 7.865 7.865 8.517 -0.652 RESID 241 (R): N 123.851 123.851 125.901 -2.050 RESID 241 (R): H 7.760 7.760 8.654 -0.894 RESID 242 (S): N 135.647 135.647 117.528 18.119 RESID 242 (S): H 9.158 9.158 8.585 0.573 N HA C CA CB H RESID 4 (A): 3.671 ----- ----- ----- ----- -0.097 RESID 5 (G): 2.283 ----- ----- ----- ----- 0.466 RESID 6 (G): 1.065 ----- ----- ----- ----- 0.518 RESID 7 (M): -0.114 ----- ----- ----- ----- 0.515 RESID 8 (S): 3.158 -0.309 ----- ----- ----- 0.399 RESID 9 (E): -2.140 0.100 ----- ----- ----- -0.152 RESID 10 (L): 1.503 ----- ----- ----- ----- -0.209 RESID 11 (Q): 0.853 0.211 ----- ----- ----- -0.142 RESID 12 (W): -1.996 ----- ----- ----- ----- -0.504 RESID 13 (E): 2.699 ----- ----- ----- ----- 0.229 RESID 14 (Q): 2.212 0.011 ----- ----- ----- 0.577 RESID 15 (A): 1.380 0.356 ----- ----- ----- -0.038 RESID 16 (Q): 1.155 -0.342 ----- ----- ----- 0.828 RESID 17 (D): -1.700 0.104 ----- ----- ----- -0.355 RESID 18 (Y): 2.428 ----- ----- ----- ----- -0.143 RESID 19 (L): 0.610 1.486 ----- ----- ----- 1.279 RESID 20 (K): 6.065 0.182 ----- ----- ----- 1.373 RESID 21 (R): 0.577 -0.193 ----- ----- ----- 0.673 RESID 22 (F): -1.902 ----- ----- ----- ----- 0.824 RESID 23 (Y): -1.466 ----- ----- ----- ----- -0.345 RESID 24 (L): -3.552 0.105 ----- ----- ----- -0.684 RESID 25 (Y): 4.474 -0.423 ----- ----- ----- 0.355 RESID 26 (D): 6.798 -0.355 ----- ----- ----- -0.260 RESID 28 (E): 0.529 -0.142 ----- ----- ----- 0.207 RESID 29 (T): -1.101 0.056 ----- ----- ----- -0.817 RESID 30 (K): 0.485 -0.025 ----- ----- ----- 0.571 RESID 32 (A): -1.334 0.233 ----- ----- ----- -0.310 RESID 33 (N): 0.632 0.135 ----- ----- ----- -0.385 RESID 34 (S): -0.035 0.151 ----- ----- ----- 0.289 RESID 35 (L): 1.285 -0.435 ----- ----- ----- -0.194 RESID 36 (E): 0.526 0.020 ----- ----- ----- -0.279 RESID 37 (A): -0.341 -0.159 ----- ----- ----- -0.024 RESID 38 (K): -0.313 0.316 ----- ----- ----- 0.200 RESID 39 (L): 2.593 -0.257 ----- ----- ----- 0.990 RESID 40 (K): -0.698 0.721 ----- ----- ----- -0.345 RESID 41 (E): 2.001 -0.071 ----- ----- ----- -0.288 RESID 42 (M): 4.309 -0.259 ----- ----- ----- -0.052 RESID 43 (Q): 1.274 -0.177 ----- ----- ----- 0.666 RESID 44 (K): -1.456 -0.105 ----- ----- ----- 0.830 RESID 45 (F): 2.530 -0.408 ----- ----- ----- 0.401 RESID 46 (F): -2.194 0.325 ----- ----- ----- 0.169 RESID 47 (G): 3.516 ----- ----- ----- ----- 0.117 RESID 48 (L): -0.629 ----- ----- ----- ----- 0.709 RESID 49 (P): ----- -0.063 ----- ----- ----- ----- RESID 50 (I): 6.452 ----- ----- ----- ----- 0.681 RESID 51 (T): -2.522 ----- ----- ----- ----- -0.533 RESID 52 (G): -2.830 ----- ----- ----- ----- -0.061 RESID 53 (M): -3.402 -0.727 ----- ----- ----- -0.993 RESID 54 (L): -2.323 -0.980 ----- ----- ----- -0.337 RESID 55 (N): -6.941 -0.199 ----- ----- ----- -2.112 RESID 56 (S): 5.532 0.300 ----- ----- ----- -0.664 RESID 57 (R): 0.454 0.014 ----- ----- ----- -0.176 RESID 58 (V): -0.324 -0.210 ----- ----- ----- 0.127 RESID 59 (I): 1.380 0.031 ----- ----- ----- 0.131 RESID 60 (E): -0.873 ----- ----- ----- ----- 0.515 RESID 61 (I): 3.376 0.286 ----- ----- ----- -0.452 RESID 62 (M): 0.782 -0.726 ----- ----- ----- 0.247 RESID 63 (Q): 2.327 -0.147 ----- ----- ----- -0.069 RESID 64 (K): -1.015 0.297 ----- ----- ----- 0.449 RESID 66 (R): -6.389 -0.025 ----- ----- ----- 0.625 RESID 67 (C): 2.697 -0.510 ----- ----- ----- -0.764 RESID 68 (G): 3.392 ----- ----- ----- ----- 1.127 RESID 69 (V): 11.306 -0.646 ----- ----- ----- 2.191 RESID 71 (D): -7.058 -0.183 ----- ----- ----- -0.442 RESID 72 (V): -4.741 -0.008 ----- ----- ----- -0.653 RESID 73 (A): 0.217 0.067 ----- ----- ----- -0.267 RESID 74 (E): -3.102 -0.351 ----- ----- ----- 0.652 RESID 75 (Y): 0.154 0.098 ----- ----- ----- -0.866 RESID 76 (S): 3.506 ----- ----- ----- ----- -0.883 RESID 77 (L): 2.349 -0.419 ----- ----- ----- 0.383 RESID 78 (F): -2.682 0.052 ----- ----- ----- 0.101 RESID 79 (P): ----- 0.052 ----- ----- ----- ----- RESID 80 (N): -3.917 0.014 ----- ----- ----- 0.078 RESID 81 (S): ----- 0.042 ----- ----- ----- ----- RESID 83 (K): -1.929 -0.275 ----- ----- ----- -0.514 RESID 84 (W): 0.538 -0.879 ----- ----- ----- -0.675 RESID 85 (T): -2.461 0.426 ----- ----- ----- 0.152 RESID 86 (S): 1.542 0.020 ----- ----- ----- -0.239 RESID 87 (K): -2.040 -0.147 ----- ----- ----- -0.248 RESID 88 (V): -2.445 0.318 ----- ----- ----- 0.139 RESID 89 (V): 7.956 -0.317 ----- ----- ----- 0.247 RESID 90 (T): 1.996 0.015 ----- ----- ----- -0.227 RESID 91 (Y): -1.497 -0.131 ----- ----- ----- -0.088 RESID 92 (R): -1.729 -0.335 ----- ----- ----- 0.368 RESID 93 (I): 2.179 -0.052 ----- ----- ----- -0.070 RESID 94 (V): -1.928 -0.061 ----- ----- ----- 0.345 RESID 95 (S): -0.006 -0.028 ----- ----- ----- -0.095 RESID 96 (Y): -0.998 ----- ----- ----- ----- 0.531 RESID 98 (R): 1.691 0.412 ----- ----- ----- 0.511 RESID 99 (D): 2.021 -0.192 ----- ----- ----- 0.176 RESID 100 (L): -2.969 0.046 ----- ----- ----- -0.509 RESID 102 (H): ----- 0.079 ----- ----- ----- ----- RESID 103 (I): -0.753 0.323 ----- ----- ----- 0.335 RESID 104 (T): 8.483 -0.038 ----- ----- ----- -0.882 RESID 105 (V): 4.357 -0.240 ----- ----- ----- 0.300 RESID 106 (D): -0.232 ----- ----- ----- ----- -0.018 RESID 107 (R): 2.163 -0.033 ----- ----- ----- 0.517 RESID 108 (L): 1.562 0.147 ----- ----- ----- 1.065 RESID 109 (V): 2.806 -0.275 ----- ----- ----- 0.539 RESID 110 (S): -5.359 0.483 ----- ----- ----- -0.492 RESID 111 (K): 0.991 0.151 ----- ----- ----- 0.299 RESID 112 (A): 4.474 0.052 ----- ----- ----- 0.722 RESID 113 (L): -3.356 0.075 ----- ----- ----- 0.297 RESID 114 (N): -0.545 0.177 ----- ----- ----- -0.085 RESID 115 (M): 3.431 0.140 ----- ----- ----- 0.518 RESID 116 (W): 0.017 -0.079 ----- ----- ----- -0.723 RESID 117 (G): -3.422 ----- ----- ----- ----- 0.931 RESID 118 (K): -0.308 -0.045 ----- ----- ----- -0.133 RESID 119 (E): -4.795 0.444 ----- ----- ----- 0.147 RESID 120 (I): -9.327 0.494 ----- ----- ----- -0.904 RESID 121 (P): ----- 0.450 ----- ----- ----- ----- RESID 122 (L): 1.252 0.166 ----- ----- ----- -1.086 RESID 123 (H): 0.792 -0.182 ----- ----- ----- -0.345 RESID 124 (F): -0.891 0.409 ----- ----- ----- -0.440 RESID 125 (R): -0.357 -0.118 ----- ----- ----- -0.240 RESID 126 (K): 4.413 -0.442 ----- ----- ----- 0.034 RESID 127 (V): -1.548 0.313 ----- ----- ----- 0.264 RESID 128 (V): -0.270 -0.206 ----- ----- ----- 0.469 RESID 129 (W): 0.882 -0.215 ----- ----- ----- -0.043 RESID 130 (G): -0.047 ----- ----- ----- ----- -0.309 RESID 131 (T): 3.590 -0.155 ----- ----- ----- -0.074 RESID 132 (A): 2.341 -0.081 ----- ----- ----- -0.306 RESID 133 (D): 3.092 -0.300 ----- ----- ----- -0.070 RESID 134 (I): 2.477 -0.344 ----- ----- ----- 0.498 RESID 135 (M): 0.309 0.299 ----- ----- ----- -1.768 RESID 136 (I): 2.151 0.616 ----- ----- ----- 0.103 RESID 137 (G): -1.931 ----- ----- ----- ----- -0.043 RESID 138 (F): -1.900 -0.004 ----- ----- ----- -0.780 RESID 139 (A): -3.278 -0.018 ----- ----- ----- -0.241 RESID 140 (R): -1.420 0.332 ----- ----- ----- -0.069 RESID 141 (G): -1.681 ----- ----- ----- ----- -0.233 RESID 143 (H): 3.873 ----- ----- ----- ----- 1.235 RESID 145 (D): -4.546 -0.055 ----- ----- ----- -1.017 RESID 146 (S): ----- -0.225 ----- ----- ----- -0.287 RESID 147 (Y): 4.567 0.510 ----- ----- ----- -0.674 RESID 149 (F): 0.672 ----- ----- ----- ----- -0.501 RESID 150 (D): -0.870 0.680 ----- ----- ----- -0.102 RESID 151 (G): 2.208 ----- ----- ----- ----- 1.027 RESID 152 (P): ----- -0.168 ----- ----- ----- ----- RESID 153 (G): 4.073 ----- ----- ----- ----- 2.709 RESID 154 (N): 0.994 0.061 ----- ----- ----- 0.827 RESID 155 (T): 2.949 1.240 ----- ----- ----- 1.081 RESID 156 (L): 4.862 -0.211 ----- ----- ----- 0.210 RESID 157 (A): -4.314 0.091 ----- ----- ----- 0.140 RESID 158 (H): -5.520 -0.198 ----- ----- ----- -0.153 RESID 159 (A): -2.576 0.229 ----- ----- ----- -1.914 RESID 160 (F): -1.163 -0.475 ----- ----- ----- -0.640 RESID 161 (A): 0.304 -0.441 ----- ----- ----- -0.494 RESID 162 (P): ----- -0.623 ----- ----- ----- ----- RESID 163 (G): -2.370 ----- ----- ----- ----- -1.109 RESID 165 (G): ----- ----- ----- ----- ----- 1.268 RESID 166 (L): ----- -0.042 ----- ----- ----- ----- RESID 167 (G): 0.887 ----- ----- ----- ----- 0.435 RESID 168 (G): 12.976 ----- ----- ----- ----- -0.768 RESID 169 (D): 1.533 ----- ----- ----- ----- 0.694 RESID 170 (A): -1.729 0.101 ----- ----- ----- -0.694 RESID 171 (H): -0.888 0.629 ----- ----- ----- 0.056 RESID 172 (F): -2.430 ----- ----- ----- ----- -0.247 RESID 173 (D): 2.434 -1.428 ----- ----- ----- -0.670 RESID 174 (E): 4.962 ----- ----- ----- ----- 0.713 RESID 175 (D): -0.620 0.126 ----- ----- ----- 0.780 RESID 176 (E): -2.449 ----- ----- ----- ----- -0.330 RESID 177 (R): -2.716 0.359 ----- ----- ----- -0.759 RESID 178 (W): 3.755 -0.330 ----- ----- ----- 0.474 RESID 179 (T): 1.115 0.336 ----- ----- ----- 0.200 RESID 180 (D): 0.480 -0.387 ----- ----- ----- -0.201 RESID 181 (G): 3.140 ----- ----- ----- ----- 0.331 RESID 182 (S): 0.254 -0.020 ----- ----- ----- 0.411 RESID 183 (S): 1.283 ----- ----- ----- ----- -0.727 RESID 184 (L): 2.877 -0.182 ----- ----- ----- 0.221 RESID 185 (G): 2.879 ----- ----- ----- ----- 0.596 RESID 186 (I): 3.041 -0.480 ----- ----- ----- 0.519 RESID 187 (N): 3.504 -0.473 ----- ----- ----- -0.009 RESID 188 (F): 1.585 0.233 ----- ----- ----- 0.404 RESID 189 (L): -0.981 0.017 ----- ----- ----- 0.674 RESID 191 (A): -0.420 0.336 ----- ----- ----- 0.151 RESID 192 (A): 1.711 -0.213 ----- ----- ----- 0.588 RESID 193 (T): 1.358 -0.048 ----- ----- ----- 0.543 RESID 194 (H): 0.942 -0.243 ----- ----- ----- -0.268 RESID 195 (A): -0.588 -0.021 ----- ----- ----- 1.143 RESID 196 (L): -1.404 -0.243 ----- ----- ----- 0.428 RESID 197 (G): -1.051 ----- ----- ----- ----- -0.644 RESID 198 (H): 1.935 0.406 ----- ----- ----- -0.524 RESID 199 (S): 4.233 -0.299 ----- ----- ----- 0.015 RESID 200 (L): -3.651 ----- ----- ----- ----- -0.311 RESID 201 (G): 3.107 ----- ----- ----- ----- 0.778 RESID 202 (M): -0.475 0.034 ----- ----- ----- 0.486 RESID 203 (G): 1.237 ----- ----- ----- ----- 0.130 RESID 204 (H): -2.637 0.557 ----- ----- ----- 0.011 RESID 205 (S): -2.232 0.116 ----- ----- ----- -1.437 RESID 206 (S): 3.065 -1.005 ----- ----- ----- -0.273 RESID 207 (D): 2.739 ----- ----- ----- ----- 0.918 RESID 209 (N): 0.136 0.075 ----- ----- ----- 0.024 RESID 210 (A): 2.905 -0.035 ----- ----- ----- 1.075 RESID 211 (V): 9.121 0.282 ----- ----- ----- 2.727 RESID 212 (M): -2.235 ----- ----- ----- ----- -0.311 RESID 213 (Y): 7.285 ----- ----- ----- ----- 0.229 RESID 215 (T): -6.834 1.073 ----- ----- ----- -1.335 RESID 216 (Y): 2.410 ----- ----- ----- ----- 0.347 RESID 217 (G): 8.117 ----- ----- ----- ----- -1.037 RESID 218 (N): 4.757 -0.454 ----- ----- ----- -0.297 RESID 219 (G): 2.129 ----- ----- ----- ----- 0.257 RESID 220 (D): 1.544 ----- ----- ----- ----- 0.016 RESID 222 (Q): -6.287 ----- ----- ----- ----- -0.466 RESID 223 (N): 0.965 ----- ----- ----- ----- -0.286 RESID 225 (K): -5.000 0.055 ----- ----- ----- -0.069 RESID 226 (L): -0.363 -0.500 ----- ----- ----- -0.112 RESID 227 (S): 4.700 0.264 ----- ----- ----- 1.014 RESID 228 (Q): ----- 0.437 ----- ----- ----- ----- RESID 229 (D): ----- -0.120 ----- ----- ----- -0.158 RESID 230 (D): 1.034 -0.124 ----- ----- ----- -0.416 RESID 231 (I): 1.226 -0.421 ----- ----- ----- 0.873 RESID 232 (K): -1.336 -0.002 ----- ----- ----- 0.791 RESID 233 (G): 0.245 ----- ----- ----- ----- -0.040 RESID 234 (I): 1.942 ----- ----- ----- ----- 0.984 RESID 235 (Q): 4.190 0.247 ----- ----- ----- 0.322 RESID 236 (K): 4.703 ----- ----- ----- ----- 0.539 RESID 237 (L): -1.909 0.020 ----- ----- ----- -0.547 RESID 238 (Y): -2.587 -0.066 ----- ----- ----- 0.151 RESID 239 (G): 4.056 ----- ----- ----- ----- 1.058 RESID 240 (K): -6.618 0.256 ----- ----- ----- -0.652 RESID 241 (R): -2.050 ----- ----- ----- ----- -0.894 RESID 242 (S): 18.119 ----- ----- ----- ----- 0.573 DATA CS_STAT_INFO N RMS: 3.528 ppm Count: 212 Average Difference: -0.621 +/- 3.481 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 205 Average Difference: 0.024 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 215 Average Difference: -0.057 +/- 0.674 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 122.354 -0.664 RESID 3 (E): H 8.332 8.332 9.048 -0.716 RESID 4 (A): N 124.526 124.526 119.447 5.079 RESID 4 (A): H 8.111 8.111 8.210 -0.099 RESID 5 (G): N 108.229 108.229 104.790 3.439 RESID 5 (G): H 8.286 8.286 7.651 0.635 RESID 6 (G): N 108.867 108.867 108.632 0.235 RESID 6 (G): H 8.239 8.239 7.908 0.331 RESID 7 (M): N 119.984 119.984 120.024 -0.040 RESID 7 (M): H 8.044 8.044 7.850 0.194 RESID 8 (S): N 118.771 118.771 115.936 2.835 RESID 8 (S): HA 4.239 4.239 4.554 -0.315 RESID 8 (S): H 8.738 8.738 8.227 0.511 RESID 9 (E): N 122.551 122.551 121.828 0.723 RESID 9 (E): HA 4.252 4.252 4.109 0.143 RESID 9 (E): H 8.919 8.919 9.008 -0.089 RESID 10 (L): N 120.638 120.638 118.842 1.796 RESID 10 (L): H 8.017 8.017 7.809 0.208 RESID 11 (Q): N 119.889 119.889 119.689 0.200 RESID 11 (Q): HA 4.134 4.134 3.929 0.205 RESID 11 (Q): H 7.807 7.807 7.814 -0.007 RESID 12 (W): N 120.951 120.951 122.881 -1.930 RESID 12 (W): H 8.202 8.202 8.580 -0.378 RESID 13 (E): N 121.870 121.870 117.534 4.336 RESID 13 (E): H 8.436 8.436 7.884 0.552 RESID 14 (Q): N 120.646 120.646 117.928 2.718 RESID 14 (Q): HA 4.169 4.169 4.186 -0.017 RESID 14 (Q): H 8.159 8.159 7.943 0.216 RESID 15 (A): N 123.216 123.216 123.156 0.060 RESID 15 (A): HA 4.338 4.338 4.002 0.336 RESID 15 (A): H 8.355 8.355 7.848 0.507 RESID 16 (Q): N 117.766 117.766 115.970 1.796 RESID 16 (Q): HA 3.705 3.705 3.998 -0.293 RESID 16 (Q): H 8.440 8.440 8.106 0.334 RESID 17 (D): N 120.090 120.090 118.655 1.435 RESID 17 (D): HA 4.463 4.463 4.405 0.058 RESID 17 (D): H 7.899 7.899 7.810 0.089 RESID 18 (Y): N 122.296 122.296 119.652 2.644 RESID 18 (Y): H 8.264 8.264 7.354 0.910 RESID 19 (L): N 117.675 117.675 117.031 0.644 RESID 19 (L): HA 4.125 4.125 3.330 0.795 RESID 19 (L): H 8.687 8.687 7.564 1.123 RESID 20 (K): N 124.620 124.620 119.382 5.238 RESID 20 (K): HA 4.143 4.143 4.061 0.082 RESID 20 (K): H 8.790 8.790 7.443 1.347 RESID 21 (R): N 117.608 117.608 117.201 0.407 RESID 21 (R): HA 3.697 3.697 3.866 -0.169 RESID 21 (R): H 7.835 7.835 6.984 0.851 RESID 22 (F): N 112.136 112.136 117.469 -5.333 RESID 22 (F): H 8.003 8.003 6.853 1.150 RESID 23 (Y): N 116.244 116.244 115.718 0.526 RESID 23 (Y): H 7.678 7.678 7.833 -0.155 RESID 24 (L): N 115.582 115.582 116.643 -1.061 RESID 24 (L): HA 4.135 4.135 3.913 0.222 RESID 24 (L): H 7.238 7.238 7.531 -0.293 RESID 25 (Y): N 119.996 119.996 114.249 5.747 RESID 25 (Y): HA 4.405 4.405 4.863 -0.458 RESID 25 (Y): H 7.826 7.826 7.089 0.737 RESID 26 (D): N 129.292 129.292 121.919 7.373 RESID 26 (D): HA 4.461 4.461 4.711 -0.250 RESID 26 (D): H 8.121 8.121 8.320 -0.199 RESID 28 (E): N 122.115 122.115 121.015 1.100 RESID 28 (E): HA 4.281 4.281 4.403 -0.122 RESID 28 (E): H 8.262 8.262 8.016 0.246 RESID 29 (T): N 114.171 114.171 115.763 -1.592 RESID 29 (T): HA 4.222 4.222 4.130 0.092 RESID 29 (T): H 7.496 7.496 8.077 -0.581 RESID 30 (K): N 123.019 123.019 121.834 1.185 RESID 30 (K): HA 4.218 4.218 4.109 0.109 RESID 30 (K): H 8.154 8.154 7.583 0.571 RESID 32 (A): N 126.481 126.481 126.633 -0.152 RESID 32 (A): HA 4.250 4.250 4.083 0.167 RESID 32 (A): H 8.424 8.424 8.703 -0.279 RESID 33 (N): N 116.834 116.834 114.983 1.851 RESID 33 (N): HA 4.698 4.698 4.660 0.038 RESID 33 (N): H 8.312 8.312 8.594 -0.282 RESID 34 (S): N 116.960 116.960 115.567 1.393 RESID 34 (S): HA 4.522 4.522 4.479 0.043 RESID 34 (S): H 8.112 8.112 7.628 0.484 RESID 35 (L): N 125.335 125.335 124.196 1.139 RESID 35 (L): HA 3.551 3.551 4.303 -0.752 RESID 35 (L): H 8.324 8.324 8.475 -0.151 RESID 36 (E): N 119.302 119.302 120.715 -1.413 RESID 36 (E): HA 3.943 3.943 3.927 0.016 RESID 36 (E): H 8.239 8.239 8.320 -0.081 RESID 37 (A): N 120.683 120.683 120.627 0.056 RESID 37 (A): HA 4.047 4.047 4.027 0.020 RESID 37 (A): H 7.898 7.898 8.002 -0.104 RESID 38 (K): N 119.470 119.470 119.750 -0.280 RESID 38 (K): HA 4.333 4.333 4.078 0.255 RESID 38 (K): H 8.217 8.217 7.980 0.237 RESID 39 (L): N 122.664 122.664 119.755 2.909 RESID 39 (L): HA 3.914 3.914 4.171 -0.257 RESID 39 (L): H 8.658 8.658 8.659 -0.001 RESID 40 (K): N 118.301 118.301 120.276 -1.975 RESID 40 (K): HA 4.673 4.673 3.947 0.726 RESID 40 (K): H 8.221 8.221 7.731 0.490 RESID 41 (E): N 121.462 121.462 119.340 2.122 RESID 41 (E): HA 4.068 4.068 4.128 -0.060 RESID 41 (E): H 7.736 7.736 7.947 -0.211 RESID 42 (M): N 123.761 123.761 119.677 4.084 RESID 42 (M): HA 4.046 4.046 4.268 -0.222 RESID 42 (M): H 7.672 7.672 8.216 -0.544 RESID 43 (Q): N 120.035 120.035 118.501 1.534 RESID 43 (Q): HA 3.796 3.796 3.946 -0.150 RESID 43 (Q): H 8.904 8.904 8.411 0.493 RESID 44 (K): N 119.131 119.131 119.338 -0.207 RESID 44 (K): HA 4.052 4.052 4.087 -0.035 RESID 44 (K): H 8.511 8.511 7.760 0.751 RESID 45 (F): N 123.544 123.544 118.773 4.771 RESID 45 (F): HA 3.850 3.850 4.282 -0.432 RESID 45 (F): H 8.438 8.438 7.737 0.701 RESID 46 (F): N 112.789 112.789 116.022 -3.233 RESID 46 (F): HA 4.582 4.582 4.492 0.090 RESID 46 (F): H 8.273 8.273 8.512 -0.239 RESID 47 (G): N 110.408 110.408 106.423 3.985 RESID 47 (G): H 7.922 7.922 7.730 0.192 RESID 48 (L): N 121.853 121.853 123.599 -1.746 RESID 48 (L): H 8.747 8.747 8.019 0.728 RESID 49 (P): HA 4.201 4.201 4.372 -0.171 RESID 50 (I): N 127.000 127.000 120.182 6.818 RESID 50 (I): H 8.529 8.529 7.871 0.658 RESID 51 (T): N 116.519 116.519 117.111 -0.592 RESID 51 (T): H 7.980 7.980 8.490 -0.510 RESID 52 (G): N 112.725 112.725 113.340 -0.615 RESID 52 (G): H 9.483 9.483 8.699 0.784 RESID 53 (M): N 116.735 116.735 120.248 -3.513 RESID 53 (M): HA 4.044 4.044 4.598 -0.554 RESID 53 (M): H 7.969 7.969 8.536 -0.567 RESID 54 (L): N 122.602 122.602 125.454 -2.852 RESID 54 (L): HA 3.706 3.706 4.620 -0.914 RESID 54 (L): H 7.926 7.926 8.356 -0.430 RESID 55 (N): N 115.755 115.755 121.326 -5.571 RESID 55 (N): HA 4.740 4.740 4.948 -0.208 RESID 55 (N): H 6.555 6.555 8.366 -1.811 RESID 56 (S): N 121.450 121.450 117.131 4.319 RESID 56 (S): HA 4.662 4.662 4.181 0.481 RESID 56 (S): H 8.205 8.205 8.981 -0.776 RESID 57 (R): N 123.219 123.219 121.591 1.628 RESID 57 (R): HA 4.206 4.206 4.247 -0.041 RESID 57 (R): H 7.883 7.883 8.329 -0.446 RESID 58 (V): N 118.843 118.843 118.413 0.430 RESID 58 (V): HA 3.300 3.300 3.770 -0.470 RESID 58 (V): H 7.594 7.594 8.058 -0.464 RESID 59 (I): N 119.212 119.212 119.258 -0.046 RESID 59 (I): HA 3.469 3.469 3.411 0.058 RESID 59 (I): H 7.326 7.326 7.290 0.036 RESID 60 (E): N 119.544 119.544 120.539 -0.995 RESID 60 (E): H 7.880 7.880 7.450 0.430 RESID 61 (I): N 118.812 118.812 115.475 3.337 RESID 61 (I): HA 3.442 3.442 3.249 0.193 RESID 61 (I): H 7.217 7.217 7.104 0.113 RESID 62 (M): N 120.202 120.202 117.258 2.944 RESID 62 (M): HA 3.419 3.419 4.137 -0.718 RESID 62 (M): H 7.820 7.820 7.014 0.806 RESID 63 (Q): N 116.274 116.274 114.470 1.804 RESID 63 (Q): HA 4.241 4.241 4.373 -0.132 RESID 63 (Q): H 7.442 7.442 7.741 -0.299 RESID 64 (K): N 121.450 121.450 121.884 -0.434 RESID 64 (K): HA 4.499 4.499 4.282 0.217 RESID 64 (K): H 7.474 7.474 7.079 0.395 RESID 66 (R): N 113.173 113.173 118.657 -5.484 RESID 66 (R): HA 4.439 4.439 4.281 0.158 RESID 66 (R): H 8.151 8.151 7.527 0.624 RESID 67 (C): N 121.794 121.794 118.285 3.509 RESID 67 (C): HA 4.420 4.420 5.126 -0.706 RESID 67 (C): H 7.709 7.709 8.186 -0.477 RESID 68 (G): N 116.255 116.255 114.864 1.391 RESID 68 (G): H 9.707 9.707 8.736 0.971 RESID 69 (V): N 126.541 126.541 115.318 11.223 RESID 69 (V): HA 3.807 3.807 4.423 -0.616 RESID 69 (V): H 9.118 9.118 7.112 2.006 RESID 71 (D): N 119.114 119.114 126.231 -7.117 RESID 71 (D): HA 4.483 4.483 4.561 -0.078 RESID 71 (D): H 8.067 8.067 8.759 -0.692 RESID 72 (V): N 112.988 112.988 117.924 -4.936 RESID 72 (V): HA 4.281 4.281 4.216 0.065 RESID 72 (V): H 6.438 6.438 7.069 -0.631 RESID 73 (A): N 125.902 125.902 125.913 -0.011 RESID 73 (A): HA 4.267 4.267 4.366 -0.099 RESID 73 (A): H 8.171 8.171 8.403 -0.232 RESID 74 (E): N 120.835 120.835 124.396 -3.561 RESID 74 (E): HA 4.083 4.083 4.315 -0.232 RESID 74 (E): H 8.385 8.385 8.033 0.352 RESID 75 (Y): N 121.820 121.820 119.239 2.581 RESID 75 (Y): HA 4.394 4.394 4.225 0.169 RESID 75 (Y): H 8.102 8.102 8.981 -0.879 RESID 76 (S): N 117.881 117.881 115.370 2.511 RESID 76 (S): H 7.718 7.718 8.668 -0.950 RESID 77 (L): N 123.835 123.835 121.500 2.335 RESID 77 (L): HA 4.092 4.092 4.632 -0.540 RESID 77 (L): H 8.033 8.033 7.595 0.438 RESID 78 (F): N 118.893 118.893 120.122 -1.229 RESID 78 (F): HA 4.845 4.845 5.056 -0.211 RESID 78 (F): H 7.822 7.822 8.385 -0.563 RESID 79 (P): HA 4.331 4.331 4.538 -0.207 RESID 80 (N): N 118.184 118.184 122.379 -4.195 RESID 80 (N): HA 4.680 4.680 4.701 -0.021 RESID 80 (N): H 8.106 8.106 7.506 0.600 RESID 81 (S): HA 4.636 4.636 4.418 0.218 RESID 83 (K): N 114.696 114.696 118.305 -3.609 RESID 83 (K): HA 4.223 4.223 4.629 -0.406 RESID 83 (K): H 7.361 7.361 7.884 -0.523 RESID 84 (W): N 122.459 122.459 121.382 1.077 RESID 84 (W): HA 4.003 4.003 4.846 -0.843 RESID 84 (W): H 8.020 8.020 8.442 -0.422 RESID 85 (T): N 113.482 113.482 117.158 -3.676 RESID 85 (T): HA 4.586 4.586 4.302 0.284 RESID 85 (T): H 8.833 8.833 8.569 0.264 RESID 86 (S): N 117.316 117.316 115.120 2.196 RESID 86 (S): HA 4.665 4.665 4.711 -0.046 RESID 86 (S): H 7.724 7.724 7.683 0.041 RESID 87 (K): N 120.411 120.411 121.919 -1.508 RESID 87 (K): HA 4.139 4.139 4.365 -0.226 RESID 87 (K): H 8.312 8.312 8.485 -0.173 RESID 88 (V): N 117.674 117.674 121.244 -3.570 RESID 88 (V): HA 4.651 4.651 4.522 0.129 RESID 88 (V): H 7.425 7.425 7.562 -0.137 RESID 89 (V): N 131.493 131.493 129.114 2.379 RESID 89 (V): HA 4.141 4.141 4.374 -0.233 RESID 89 (V): H 8.574 8.574 8.537 0.037 RESID 90 (T): N 118.245 118.245 119.312 -1.067 RESID 90 (T): HA 5.627 5.627 5.468 0.159 RESID 90 (T): H 9.021 9.021 8.504 0.517 RESID 91 (Y): N 118.267 118.267 118.982 -0.715 RESID 91 (Y): HA 5.674 5.674 5.792 -0.118 RESID 91 (Y): H 8.555 8.555 8.980 -0.425 RESID 92 (R): N 120.260 120.260 120.967 -0.707 RESID 92 (R): HA 4.646 4.646 4.917 -0.271 RESID 92 (R): H 8.513 8.513 8.290 0.223 RESID 93 (I): N 128.361 128.361 128.113 0.248 RESID 93 (I): HA 4.619 4.619 4.628 -0.009 RESID 93 (I): H 8.878 8.878 8.995 -0.117 RESID 94 (V): N 126.374 126.374 128.700 -2.326 RESID 94 (V): HA 4.000 4.000 4.040 -0.040 RESID 94 (V): H 9.492 9.492 8.960 0.532 RESID 95 (S): N 113.303 113.303 113.923 -0.620 RESID 95 (S): HA 4.705 4.705 4.802 -0.097 RESID 95 (S): H 7.431 7.431 7.671 -0.240 RESID 96 (Y): N 117.054 117.054 119.973 -2.919 RESID 96 (Y): H 8.255 8.255 7.822 0.433 RESID 98 (R): N 128.445 128.445 122.621 5.824 RESID 98 (R): HA 4.338 4.338 4.135 0.203 RESID 98 (R): H 8.964 8.964 8.262 0.702 RESID 99 (D): N 120.412 120.412 119.973 0.439 RESID 99 (D): HA 4.335 4.335 4.450 -0.115 RESID 99 (D): H 8.695 8.695 8.558 0.137 RESID 100 (L): N 116.851 116.851 120.171 -3.320 RESID 100 (L): HA 4.933 4.933 4.855 0.078 RESID 100 (L): H 6.902 6.902 7.623 -0.721 RESID 102 (H): HA 4.167 4.167 3.537 0.630 RESID 103 (I): N 115.469 115.469 113.588 1.881 RESID 103 (I): HA 4.173 4.173 3.647 0.526 RESID 103 (I): H 8.296 8.296 8.067 0.229 RESID 104 (T): N 119.413 119.413 113.172 6.241 RESID 104 (T): HA 4.019 4.019 3.978 0.041 RESID 104 (T): H 6.915 6.915 7.983 -1.068 RESID 105 (V): N 123.232 123.232 121.360 1.872 RESID 105 (V): HA 3.414 3.414 3.400 0.014 RESID 105 (V): H 7.379 7.379 7.151 0.228 RESID 106 (D): N 120.160 120.160 119.741 0.419 RESID 106 (D): H 8.615 8.615 8.238 0.377 RESID 107 (R): N 121.041 121.041 117.856 3.185 RESID 107 (R): HA 4.090 4.090 4.031 0.059 RESID 107 (R): H 8.372 8.372 7.829 0.543 RESID 108 (L): N 121.644 121.644 118.439 3.205 RESID 108 (L): HA 4.253 4.253 4.316 -0.063 RESID 108 (L): H 8.768 8.768 7.426 1.342 RESID 109 (V): N 120.347 120.347 117.075 3.272 RESID 109 (V): HA 3.371 3.371 3.649 -0.278 RESID 109 (V): H 8.762 8.762 8.634 0.128 RESID 110 (S): N 112.949 112.949 117.033 -4.084 RESID 110 (S): HA 4.270 4.270 3.995 0.275 RESID 110 (S): H 7.605 7.605 7.741 -0.136 RESID 111 (K): N 122.434 122.434 121.162 1.272 RESID 111 (K): HA 4.042 4.042 4.210 -0.168 RESID 111 (K): H 8.146 8.146 7.700 0.446 RESID 112 (A): N 124.099 124.099 122.607 1.492 RESID 112 (A): HA 4.077 4.077 4.156 -0.079 RESID 112 (A): H 8.270 8.270 7.563 0.707 RESID 113 (L): N 116.251 116.251 118.223 -1.972 RESID 113 (L): HA 3.722 3.722 3.766 -0.044 RESID 113 (L): H 8.019 8.019 7.595 0.424 RESID 114 (N): N 116.659 116.659 116.496 0.163 RESID 114 (N): HA 4.529 4.529 4.556 -0.027 RESID 114 (N): H 8.197 8.197 7.928 0.269 RESID 115 (M): N 122.118 122.118 119.555 2.563 RESID 115 (M): HA 4.013 4.013 4.070 -0.057 RESID 115 (M): H 7.918 7.918 7.429 0.489 RESID 116 (W): N 117.117 117.117 117.355 -0.238 RESID 116 (W): HA 4.510 4.510 4.538 -0.028 RESID 116 (W): H 6.773 6.773 7.470 -0.697 RESID 117 (G): N 104.656 104.656 105.680 -1.024 RESID 117 (G): H 9.305 9.305 8.522 0.783 RESID 118 (K): N 118.567 118.567 118.952 -0.385 RESID 118 (K): HA 4.177 4.177 4.307 -0.130 RESID 118 (K): H 7.947 7.947 7.930 0.017 RESID 119 (E): N 113.899 113.899 118.766 -4.867 RESID 119 (E): HA 4.808 4.808 4.455 0.353 RESID 119 (E): H 7.773 7.773 7.669 0.104 RESID 120 (I): N 111.215 111.215 119.593 -8.378 RESID 120 (I): HA 5.321 5.321 4.739 0.582 RESID 120 (I): H 7.528 7.528 8.272 -0.744 RESID 121 (P): HA 4.621 4.621 4.462 0.159 RESID 122 (L): N 121.481 121.481 121.053 0.428 RESID 122 (L): HA 4.292 4.292 4.079 0.213 RESID 122 (L): H 6.815 6.815 7.735 -0.920 RESID 123 (H): N 120.769 120.769 122.107 -1.338 RESID 123 (H): HA 4.592 4.592 4.680 -0.088 RESID 123 (H): H 7.709 7.709 8.766 -1.057 RESID 124 (F): N 120.530 120.530 124.672 -4.142 RESID 124 (F): HA 5.812 5.812 5.287 0.525 RESID 124 (F): H 8.306 8.306 8.546 -0.240 RESID 125 (R): N 123.891 123.891 125.273 -1.382 RESID 125 (R): HA 4.653 4.653 4.775 -0.122 RESID 125 (R): H 8.408 8.408 8.877 -0.469 RESID 126 (K): N 130.178 130.178 125.220 4.958 RESID 126 (K): HA 3.361 3.361 3.644 -0.283 RESID 126 (K): H 8.468 8.468 8.489 -0.021 RESID 127 (V): N 125.180 125.180 126.802 -1.622 RESID 127 (V): HA 4.508 4.508 4.146 0.362 RESID 127 (V): H 8.679 8.679 8.709 -0.030 RESID 128 (V): N 117.584 117.584 121.287 -3.703 RESID 128 (V): HA 4.286 4.286 4.317 -0.031 RESID 128 (V): H 8.469 8.469 8.239 0.230 RESID 129 (W): N 119.805 119.805 118.540 1.265 RESID 129 (W): HA 4.686 4.686 4.886 -0.200 RESID 129 (W): H 7.447 7.447 7.306 0.141 RESID 130 (G): N 109.844 109.844 111.527 -1.683 RESID 130 (G): H 8.072 8.072 8.398 -0.326 RESID 131 (T): N 116.125 116.125 112.880 3.245 RESID 131 (T): HA 4.123 4.123 4.489 -0.366 RESID 131 (T): H 8.196 8.196 8.102 0.094 RESID 132 (A): N 129.613 129.613 127.118 2.495 RESID 132 (A): HA 4.511 4.511 4.456 0.055 RESID 132 (A): H 7.919 7.919 8.259 -0.340 RESID 133 (D): N 123.004 123.004 122.349 0.655 RESID 133 (D): HA 4.442 4.442 4.610 -0.168 RESID 133 (D): H 8.248 8.248 8.261 -0.013 RESID 134 (I): N 125.478 125.478 121.291 4.187 RESID 134 (I): HA 4.093 4.093 4.507 -0.414 RESID 134 (I): H 8.804 8.804 7.654 1.150 RESID 135 (M): N 127.471 127.471 126.527 0.944 RESID 135 (M): HA 5.194 5.194 5.172 0.022 RESID 135 (M): H 7.437 7.437 9.521 -2.084 RESID 136 (I): N 125.040 125.040 124.135 0.905 RESID 136 (I): HA 5.577 5.577 5.060 0.517 RESID 136 (I): H 9.085 9.085 8.807 0.278 RESID 137 (G): N 112.059 112.059 114.288 -2.229 RESID 137 (G): H 8.568 8.568 8.610 -0.042 RESID 138 (F): N 119.447 119.447 120.994 -1.547 RESID 138 (F): HA 5.454 5.454 5.389 0.065 RESID 138 (F): H 7.861 7.861 8.717 -0.856 RESID 139 (A): N 123.657 123.657 127.063 -3.406 RESID 139 (A): HA 4.735 4.735 4.813 -0.078 RESID 139 (A): H 8.939 8.939 9.043 -0.104 RESID 140 (R): N 118.688 118.688 121.962 -3.274 RESID 140 (R): HA 5.074 5.074 4.797 0.277 RESID 140 (R): H 8.563 8.563 8.549 0.014 RESID 141 (G): N 108.964 108.964 113.116 -4.152 RESID 141 (G): H 9.018 9.018 9.324 -0.306 RESID 143 (H): N 120.218 120.218 115.947 4.271 RESID 143 (H): H 8.998 8.998 7.735 1.263 RESID 145 (D): N 117.684 117.684 122.099 -4.415 RESID 145 (D): HA 4.700 4.700 4.968 -0.268 RESID 145 (D): H 7.088 7.088 8.272 -1.184 RESID 146 (S): HA 4.140 4.140 4.330 -0.190 RESID 146 (S): H 8.220 8.220 8.389 -0.169 RESID 147 (Y): N 120.867 120.867 117.150 3.717 RESID 147 (Y): HA 4.788 4.788 4.273 0.515 RESID 147 (Y): H 7.459 7.459 8.079 -0.620 RESID 149 (F): N 120.630 120.630 121.739 -1.109 RESID 149 (F): H 8.018 8.018 8.279 -0.261 RESID 150 (D): N 115.626 115.626 117.948 -2.322 RESID 150 (D): HA 4.843 4.843 4.147 0.696 RESID 150 (D): H 7.543 7.543 6.982 0.561 RESID 151 (G): N 110.700 110.700 107.918 2.782 RESID 151 (G): H 9.074 9.074 8.349 0.725 RESID 152 (P): HA 4.026 4.026 4.411 -0.385 RESID 153 (G): N 118.786 118.786 111.832 6.954 RESID 153 (G): H 11.385 11.385 8.150 3.235 RESID 154 (N): N 120.613 120.613 118.443 2.170 RESID 154 (N): HA 4.198 4.198 4.268 -0.070 RESID 154 (N): H 9.225 9.225 8.326 0.899 RESID 155 (T): N 118.700 118.700 114.473 4.227 RESID 155 (T): HA 5.542 5.542 4.363 1.179 RESID 155 (T): H 9.519 9.519 8.503 1.016 RESID 156 (L): N 122.765 122.765 118.035 4.730 RESID 156 (L): HA 4.942 4.942 4.806 0.136 RESID 156 (L): H 8.500 8.500 8.272 0.228 RESID 157 (A): N 115.545 115.545 120.898 -5.353 RESID 157 (A): HA 5.007 5.007 4.540 0.467 RESID 157 (A): H 7.545 7.545 7.376 0.169 RESID 158 (H): N 111.868 111.868 117.482 -5.614 RESID 158 (H): HA 4.617 4.617 4.713 -0.096 RESID 158 (H): H 8.774 8.774 8.661 0.113 RESID 159 (A): N 118.565 118.565 125.045 -6.480 RESID 159 (A): HA 4.657 4.657 4.989 -0.332 RESID 159 (A): H 6.114 6.114 8.091 -1.977 RESID 160 (F): N 118.042 118.042 119.155 -1.113 RESID 160 (F): HA 4.481 4.481 4.974 -0.493 RESID 160 (F): H 7.897 7.897 8.608 -0.711 RESID 161 (A): N 123.548 123.548 123.399 0.149 RESID 161 (A): HA 4.483 4.483 5.030 -0.547 RESID 161 (A): H 8.089 8.089 8.991 -0.902 RESID 162 (P): HA 2.871 2.871 3.163 -0.292 RESID 163 (G): N 107.255 107.255 108.161 -0.906 RESID 163 (G): H 5.992 5.992 7.028 -1.036 RESID 165 (G): H 9.149 9.149 7.711 1.438 RESID 166 (L): HA 4.153 4.153 4.090 0.063 RESID 167 (G): N 103.338 103.338 103.201 0.137 RESID 167 (G): H 7.774 7.774 7.401 0.373 RESID 168 (G): N 121.031 121.031 110.136 10.895 RESID 168 (G): H 7.685 7.685 8.937 -1.252 RESID 169 (D): N 123.703 123.703 124.539 -0.836 RESID 169 (D): H 8.578 8.578 7.988 0.590 RESID 170 (A): N 119.569 119.569 122.323 -2.754 RESID 170 (A): HA 4.704 4.704 5.149 -0.445 RESID 170 (A): H 8.371 8.371 9.029 -0.658 RESID 171 (H): N 120.286 120.286 120.373 -0.087 RESID 171 (H): HA 5.730 5.730 5.358 0.372 RESID 171 (H): H 8.513 8.513 8.838 -0.325 RESID 172 (F): N 120.919 120.919 122.083 -1.164 RESID 172 (F): H 8.457 8.457 8.546 -0.089 RESID 173 (D): N 123.993 123.993 121.802 2.191 RESID 173 (D): HA 3.896 3.896 5.308 -1.412 RESID 173 (D): H 7.915 7.915 8.745 -0.830 RESID 174 (E): N 132.684 132.684 127.127 5.557 RESID 174 (E): H 9.461 9.461 8.464 0.997 RESID 175 (D): N 117.313 117.313 118.635 -1.322 RESID 175 (D): HA 4.797 4.797 4.825 -0.028 RESID 175 (D): H 8.756 8.756 8.256 0.500 RESID 176 (E): N 116.511 116.511 118.767 -2.256 RESID 176 (E): H 7.154 7.154 7.536 -0.382 RESID 177 (R): N 121.920 121.920 126.281 -4.361 RESID 177 (R): HA 4.625 4.625 4.558 0.067 RESID 177 (R): H 7.555 7.555 8.362 -0.807 RESID 178 (W): N 129.182 129.182 125.501 3.681 RESID 178 (W): HA 5.113 5.113 5.411 -0.298 RESID 178 (W): H 8.788 8.788 8.699 0.089 RESID 179 (T): N 112.874 112.874 112.183 0.691 RESID 179 (T): HA 5.015 5.015 4.709 0.306 RESID 179 (T): H 8.946 8.946 8.357 0.589 RESID 180 (D): N 121.969 121.969 125.433 -3.464 RESID 180 (D): HA 4.422 4.422 4.840 -0.418 RESID 180 (D): H 8.478 8.478 8.735 -0.257 RESID 181 (G): N 110.059 110.059 107.921 2.138 RESID 181 (G): H 8.572 8.572 8.324 0.248 RESID 182 (S): N 115.564 115.564 117.328 -1.764 RESID 182 (S): HA 4.599 4.599 4.510 0.089 RESID 182 (S): H 8.173 8.173 8.023 0.150 RESID 183 (S): N 117.066 117.066 116.040 1.026 RESID 183 (S): H 7.819 7.819 8.722 -0.903 RESID 184 (L): N 121.954 121.954 118.900 3.054 RESID 184 (L): HA 4.362 4.362 4.423 -0.061 RESID 184 (L): H 8.104 8.104 7.302 0.802 RESID 185 (G): N 108.989 108.989 106.643 2.346 RESID 185 (G): H 7.954 7.954 7.332 0.622 RESID 186 (I): N 123.084 123.084 119.158 3.926 RESID 186 (I): HA 3.779 3.779 4.374 -0.595 RESID 186 (I): H 8.878 8.878 7.974 0.904 RESID 187 (N): N 126.999 126.999 122.806 4.193 RESID 187 (N): HA 4.396 4.396 4.825 -0.429 RESID 187 (N): H 8.575 8.575 8.461 0.114 RESID 188 (F): N 129.819 129.819 127.709 2.110 RESID 188 (F): HA 4.591 4.591 4.599 -0.008 RESID 188 (F): H 9.365 9.365 8.867 0.498 RESID 189 (L): N 119.292 119.292 121.405 -2.113 RESID 189 (L): HA 3.833 3.833 4.016 -0.183 RESID 189 (L): H 8.551 8.551 8.111 0.440 RESID 191 (A): N 120.347 120.347 122.648 -2.301 RESID 191 (A): HA 4.297 4.297 3.894 0.403 RESID 191 (A): H 7.973 7.973 7.960 0.013 RESID 192 (A): N 121.365 121.365 120.230 1.135 RESID 192 (A): HA 4.017 4.017 4.072 -0.055 RESID 192 (A): H 9.258 9.258 8.619 0.639 RESID 193 (T): N 117.027 117.027 116.416 0.611 RESID 193 (T): HA 3.825 3.825 4.038 -0.213 RESID 193 (T): H 8.209 8.209 7.933 0.276 RESID 194 (H): N 120.231 120.231 120.856 -0.625 RESID 194 (H): HA 4.233 4.233 4.650 -0.417 RESID 194 (H): H 7.805 7.805 7.840 -0.035 RESID 195 (A): N 121.346 121.346 121.428 -0.082 RESID 195 (A): HA 4.180 4.180 4.131 0.049 RESID 195 (A): H 8.693 8.693 8.037 0.656 RESID 196 (L): N 114.951 114.951 114.066 0.885 RESID 196 (L): HA 4.158 4.158 4.503 -0.345 RESID 196 (L): H 8.714 8.714 7.812 0.902 RESID 197 (G): N 107.954 107.954 104.897 3.057 RESID 197 (G): H 7.540 7.540 7.468 0.072 RESID 198 (H): N 121.996 121.996 119.796 2.200 RESID 198 (H): HA 4.809 4.809 4.581 0.228 RESID 198 (H): H 7.205 7.205 7.341 -0.136 RESID 199 (S): N 118.570 118.570 115.916 2.654 RESID 199 (S): HA 4.448 4.448 4.647 -0.199 RESID 199 (S): H 7.886 7.886 8.339 -0.453 RESID 200 (L): N 114.779 114.779 117.228 -2.449 RESID 200 (L): H 7.106 7.106 7.136 -0.030 RESID 201 (G): N 108.350 108.350 105.364 2.986 RESID 201 (G): H 8.213 8.213 7.553 0.660 RESID 202 (M): N 119.623 119.623 120.505 -0.882 RESID 202 (M): HA 4.484 4.484 4.315 0.169 RESID 202 (M): H 8.189 8.189 7.327 0.862 RESID 203 (G): N 109.770 109.770 108.119 1.651 RESID 203 (G): H 8.413 8.413 8.292 0.121 RESID 204 (H): N 115.793 115.793 118.847 -3.054 RESID 204 (H): HA 5.374 5.374 4.631 0.743 RESID 204 (H): H 8.383 8.383 8.485 -0.102 RESID 205 (S): N 115.497 115.497 113.882 1.615 RESID 205 (S): HA 4.721 4.721 4.726 -0.005 RESID 205 (S): H 7.223 7.223 8.616 -1.393 RESID 206 (S): N 119.268 119.268 117.228 2.040 RESID 206 (S): HA 3.721 3.721 4.785 -1.064 RESID 206 (S): H 8.290 8.290 8.728 -0.438 RESID 207 (D): N 126.656 126.656 124.154 2.502 RESID 207 (D): H 8.541 8.541 7.502 1.039 RESID 209 (N): N 115.911 115.911 115.681 0.230 RESID 209 (N): HA 4.616 4.616 4.487 0.129 RESID 209 (N): H 8.374 8.374 8.093 0.281 RESID 210 (A): N 124.929 124.929 122.001 2.928 RESID 210 (A): HA 4.154 4.154 4.260 -0.106 RESID 210 (A): H 8.182 8.182 7.306 0.876 RESID 211 (V): N 130.383 130.383 121.747 8.636 RESID 211 (V): HA 4.250 4.250 3.617 0.633 RESID 211 (V): H 11.554 11.554 8.808 2.746 RESID 212 (M): N 113.319 113.319 114.437 -1.118 RESID 212 (M): H 7.741 7.741 7.808 -0.067 RESID 213 (Y): N 130.006 130.006 123.288 6.718 RESID 213 (Y): H 7.899 7.899 7.329 0.570 RESID 215 (T): N 104.747 104.747 110.792 -6.045 RESID 215 (T): HA 4.404 4.404 4.309 0.095 RESID 215 (T): H 6.402 6.402 7.574 -1.172 RESID 216 (Y): N 124.699 124.699 126.843 -2.144 RESID 216 (Y): H 8.341 8.341 8.209 0.132 RESID 217 (G): N 116.288 116.288 111.306 4.982 RESID 217 (G): H 7.685 7.685 8.228 -0.543 RESID 218 (N): N 119.920 119.920 115.373 4.547 RESID 218 (N): HA 4.620 4.620 4.937 -0.317 RESID 218 (N): H 8.221 8.221 8.584 -0.363 RESID 219 (G): N 109.601 109.601 108.162 1.439 RESID 219 (G): H 8.072 8.072 7.949 0.123 RESID 220 (D): N 123.006 123.006 120.758 2.248 RESID 220 (D): H 8.280 8.280 8.157 0.123 RESID 222 (Q): N 116.642 116.642 122.317 -5.675 RESID 222 (Q): H 8.215 8.215 8.587 -0.372 RESID 223 (N): N 118.361 118.361 118.509 -0.148 RESID 223 (N): H 7.970 7.970 8.237 -0.267 RESID 225 (K): N 122.215 122.215 125.430 -3.215 RESID 225 (K): HA 4.416 4.416 4.437 -0.021 RESID 225 (K): H 7.656 7.656 8.004 -0.348 RESID 226 (L): N 119.165 119.165 120.391 -1.226 RESID 226 (L): HA 4.088 4.088 4.622 -0.534 RESID 226 (L): H 7.984 7.984 8.112 -0.128 RESID 227 (S): N 120.520 120.520 116.698 3.822 RESID 227 (S): HA 4.676 4.676 4.564 0.112 RESID 227 (S): H 9.646 9.646 8.634 1.012 RESID 228 (Q): HA 4.674 4.674 4.356 0.318 RESID 229 (D): HA 4.374 4.374 4.422 -0.048 RESID 229 (D): H 8.113 8.113 7.691 0.422 RESID 230 (D): N 119.878 119.878 118.915 0.963 RESID 230 (D): HA 4.338 4.338 4.493 -0.155 RESID 230 (D): H 7.397 7.397 7.705 -0.308 RESID 231 (I): N 120.389 120.389 119.279 1.110 RESID 231 (I): HA 3.655 3.655 3.888 -0.233 RESID 231 (I): H 8.100 8.100 7.397 0.703 RESID 232 (K): N 119.084 119.084 119.999 -0.915 RESID 232 (K): HA 4.095 4.095 3.972 0.123 RESID 232 (K): H 8.581 8.581 7.769 0.812 RESID 233 (G): N 106.424 106.424 105.803 0.621 RESID 233 (G): H 8.061 8.061 8.186 -0.125 RESID 234 (I): N 125.166 125.166 123.167 1.999 RESID 234 (I): H 8.517 8.517 7.794 0.723 RESID 235 (Q): N 122.969 122.969 118.398 4.571 RESID 235 (Q): HA 4.381 4.381 4.124 0.257 RESID 235 (Q): H 8.291 8.291 8.164 0.127 RESID 236 (K): N 123.770 123.770 118.159 5.611 RESID 236 (K): H 8.035 8.035 7.654 0.381 RESID 237 (L): N 116.854 116.854 120.508 -3.654 RESID 237 (L): HA 3.959 3.959 3.926 0.033 RESID 237 (L): H 6.886 6.886 7.392 -0.506 RESID 238 (Y): N 112.132 112.132 113.552 -1.420 RESID 238 (Y): HA 4.626 4.626 4.672 -0.046 RESID 238 (Y): H 7.459 7.459 7.933 -0.474 RESID 239 (G): N 110.898 110.898 107.127 3.771 RESID 239 (G): H 8.442 8.442 7.365 1.077 RESID 240 (K): N 114.400 114.400 119.575 -5.175 RESID 240 (K): HA 4.804 4.804 4.468 0.336 RESID 240 (K): H 7.865 7.865 8.430 -0.565 RESID 241 (R): N 123.851 123.851 124.076 -0.225 RESID 241 (R): H 7.760 7.760 8.737 -0.977 RESID 242 (S): N 135.647 135.647 115.546 20.101 RESID 242 (S): H 9.158 9.158 8.566 0.592 N HA C CA CB H RESID 4 (A): 5.079 ----- ----- ----- ----- -0.099 RESID 5 (G): 3.439 ----- ----- ----- ----- 0.635 RESID 6 (G): 0.235 ----- ----- ----- ----- 0.331 RESID 7 (M): -0.040 ----- ----- ----- ----- 0.194 RESID 8 (S): 2.835 -0.315 ----- ----- ----- 0.511 RESID 9 (E): 0.723 0.143 ----- ----- ----- -0.089 RESID 10 (L): 1.796 ----- ----- ----- ----- 0.208 RESID 11 (Q): 0.200 0.205 ----- ----- ----- -0.007 RESID 12 (W): -1.930 ----- ----- ----- ----- -0.378 RESID 13 (E): 4.336 ----- ----- ----- ----- 0.552 RESID 14 (Q): 2.718 -0.017 ----- ----- ----- 0.216 RESID 15 (A): 0.060 0.336 ----- ----- ----- 0.507 RESID 16 (Q): 1.796 -0.293 ----- ----- ----- 0.334 RESID 17 (D): 1.435 0.058 ----- ----- ----- 0.089 RESID 18 (Y): 2.644 ----- ----- ----- ----- 0.910 RESID 19 (L): 0.644 0.795 ----- ----- ----- 1.123 RESID 20 (K): 5.238 0.082 ----- ----- ----- 1.347 RESID 21 (R): 0.407 -0.169 ----- ----- ----- 0.851 RESID 22 (F): -5.333 ----- ----- ----- ----- 1.150 RESID 23 (Y): 0.526 ----- ----- ----- ----- -0.155 RESID 24 (L): -1.061 0.222 ----- ----- ----- -0.293 RESID 25 (Y): 5.747 -0.458 ----- ----- ----- 0.737 RESID 26 (D): 7.373 -0.250 ----- ----- ----- -0.199 RESID 28 (E): 1.100 -0.122 ----- ----- ----- 0.246 RESID 29 (T): -1.592 0.092 ----- ----- ----- -0.581 RESID 30 (K): 1.185 0.109 ----- ----- ----- 0.571 RESID 32 (A): -0.152 0.167 ----- ----- ----- -0.279 RESID 33 (N): 1.851 0.038 ----- ----- ----- -0.282 RESID 34 (S): 1.393 0.043 ----- ----- ----- 0.484 RESID 35 (L): 1.139 -0.752 ----- ----- ----- -0.151 RESID 36 (E): -1.413 0.016 ----- ----- ----- -0.081 RESID 37 (A): 0.056 0.020 ----- ----- ----- -0.104 RESID 38 (K): -0.280 0.255 ----- ----- ----- 0.237 RESID 39 (L): 2.909 -0.257 ----- ----- ----- -0.001 RESID 40 (K): -1.975 0.726 ----- ----- ----- 0.490 RESID 41 (E): 2.122 -0.060 ----- ----- ----- -0.211 RESID 42 (M): 4.084 -0.222 ----- ----- ----- -0.544 RESID 43 (Q): 1.534 -0.150 ----- ----- ----- 0.493 RESID 44 (K): -0.207 -0.035 ----- ----- ----- 0.751 RESID 45 (F): 4.771 -0.432 ----- ----- ----- 0.701 RESID 46 (F): -3.233 0.090 ----- ----- ----- -0.239 RESID 47 (G): 3.985 ----- ----- ----- ----- 0.192 RESID 48 (L): -1.746 ----- ----- ----- ----- 0.728 RESID 49 (P): ----- -0.171 ----- ----- ----- ----- RESID 50 (I): 6.818 ----- ----- ----- ----- 0.658 RESID 51 (T): -0.592 ----- ----- ----- ----- -0.510 RESID 52 (G): -0.615 ----- ----- ----- ----- 0.784 RESID 53 (M): -3.513 -0.554 ----- ----- ----- -0.567 RESID 54 (L): -2.852 -0.914 ----- ----- ----- -0.430 RESID 55 (N): -5.571 -0.208 ----- ----- ----- -1.811 RESID 56 (S): 4.319 0.481 ----- ----- ----- -0.776 RESID 57 (R): 1.628 -0.041 ----- ----- ----- -0.446 RESID 58 (V): 0.430 -0.470 ----- ----- ----- -0.464 RESID 59 (I): -0.046 0.058 ----- ----- ----- 0.036 RESID 60 (E): -0.995 ----- ----- ----- ----- 0.430 RESID 61 (I): 3.337 0.193 ----- ----- ----- 0.113 RESID 62 (M): 2.944 -0.718 ----- ----- ----- 0.806 RESID 63 (Q): 1.804 -0.132 ----- ----- ----- -0.299 RESID 64 (K): -0.434 0.217 ----- ----- ----- 0.395 RESID 66 (R): -5.484 0.158 ----- ----- ----- 0.624 RESID 67 (C): 3.509 -0.706 ----- ----- ----- -0.477 RESID 68 (G): 1.391 ----- ----- ----- ----- 0.971 RESID 69 (V): 11.223 -0.616 ----- ----- ----- 2.006 RESID 71 (D): -7.117 -0.078 ----- ----- ----- -0.692 RESID 72 (V): -4.936 0.065 ----- ----- ----- -0.631 RESID 73 (A): -0.011 -0.099 ----- ----- ----- -0.232 RESID 74 (E): -3.561 -0.232 ----- ----- ----- 0.352 RESID 75 (Y): 2.581 0.169 ----- ----- ----- -0.879 RESID 76 (S): 2.511 ----- ----- ----- ----- -0.950 RESID 77 (L): 2.335 -0.540 ----- ----- ----- 0.438 RESID 78 (F): -1.229 -0.211 ----- ----- ----- -0.563 RESID 79 (P): ----- -0.207 ----- ----- ----- ----- RESID 80 (N): -4.195 -0.021 ----- ----- ----- 0.600 RESID 81 (S): ----- 0.218 ----- ----- ----- ----- RESID 83 (K): -3.609 -0.406 ----- ----- ----- -0.523 RESID 84 (W): 1.077 -0.843 ----- ----- ----- -0.422 RESID 85 (T): -3.676 0.284 ----- ----- ----- 0.264 RESID 86 (S): 2.196 -0.046 ----- ----- ----- 0.041 RESID 87 (K): -1.508 -0.226 ----- ----- ----- -0.173 RESID 88 (V): -3.570 0.129 ----- ----- ----- -0.137 RESID 89 (V): 2.379 -0.233 ----- ----- ----- 0.037 RESID 90 (T): -1.067 0.159 ----- ----- ----- 0.517 RESID 91 (Y): -0.715 -0.118 ----- ----- ----- -0.425 RESID 92 (R): -0.707 -0.271 ----- ----- ----- 0.223 RESID 93 (I): 0.248 -0.009 ----- ----- ----- -0.117 RESID 94 (V): -2.326 -0.040 ----- ----- ----- 0.532 RESID 95 (S): -0.620 -0.097 ----- ----- ----- -0.240 RESID 96 (Y): -2.919 ----- ----- ----- ----- 0.433 RESID 98 (R): 5.824 0.203 ----- ----- ----- 0.702 RESID 99 (D): 0.439 -0.115 ----- ----- ----- 0.137 RESID 100 (L): -3.320 0.078 ----- ----- ----- -0.721 RESID 102 (H): ----- 0.630 ----- ----- ----- ----- RESID 103 (I): 1.881 0.526 ----- ----- ----- 0.229 RESID 104 (T): 6.241 0.041 ----- ----- ----- -1.068 RESID 105 (V): 1.872 0.014 ----- ----- ----- 0.228 RESID 106 (D): 0.419 ----- ----- ----- ----- 0.377 RESID 107 (R): 3.185 0.059 ----- ----- ----- 0.543 RESID 108 (L): 3.205 -0.063 ----- ----- ----- 1.342 RESID 109 (V): 3.272 -0.278 ----- ----- ----- 0.128 RESID 110 (S): -4.084 0.275 ----- ----- ----- -0.136 RESID 111 (K): 1.272 -0.168 ----- ----- ----- 0.446 RESID 112 (A): 1.492 -0.079 ----- ----- ----- 0.707 RESID 113 (L): -1.972 -0.044 ----- ----- ----- 0.424 RESID 114 (N): 0.163 -0.027 ----- ----- ----- 0.269 RESID 115 (M): 2.563 -0.057 ----- ----- ----- 0.489 RESID 116 (W): -0.238 -0.028 ----- ----- ----- -0.697 RESID 117 (G): -1.024 ----- ----- ----- ----- 0.783 RESID 118 (K): -0.385 -0.130 ----- ----- ----- 0.017 RESID 119 (E): -4.867 0.353 ----- ----- ----- 0.104 RESID 120 (I): -8.378 0.582 ----- ----- ----- -0.744 RESID 121 (P): ----- 0.159 ----- ----- ----- ----- RESID 122 (L): 0.428 0.213 ----- ----- ----- -0.920 RESID 123 (H): -1.338 -0.088 ----- ----- ----- -1.057 RESID 124 (F): -4.142 0.525 ----- ----- ----- -0.240 RESID 125 (R): -1.382 -0.122 ----- ----- ----- -0.469 RESID 126 (K): 4.958 -0.283 ----- ----- ----- -0.021 RESID 127 (V): -1.622 0.362 ----- ----- ----- -0.030 RESID 128 (V): -3.703 -0.031 ----- ----- ----- 0.230 RESID 129 (W): 1.265 -0.200 ----- ----- ----- 0.141 RESID 130 (G): -1.683 ----- ----- ----- ----- -0.326 RESID 131 (T): 3.245 -0.366 ----- ----- ----- 0.094 RESID 132 (A): 2.495 0.055 ----- ----- ----- -0.340 RESID 133 (D): 0.655 -0.168 ----- ----- ----- -0.013 RESID 134 (I): 4.187 -0.414 ----- ----- ----- 1.150 RESID 135 (M): 0.944 0.022 ----- ----- ----- -2.084 RESID 136 (I): 0.905 0.517 ----- ----- ----- 0.278 RESID 137 (G): -2.229 ----- ----- ----- ----- -0.042 RESID 138 (F): -1.547 0.065 ----- ----- ----- -0.856 RESID 139 (A): -3.406 -0.078 ----- ----- ----- -0.104 RESID 140 (R): -3.274 0.277 ----- ----- ----- 0.014 RESID 141 (G): -4.152 ----- ----- ----- ----- -0.306 RESID 143 (H): 4.271 ----- ----- ----- ----- 1.263 RESID 145 (D): -4.415 -0.268 ----- ----- ----- -1.184 RESID 146 (S): ----- -0.190 ----- ----- ----- -0.169 RESID 147 (Y): 3.717 0.515 ----- ----- ----- -0.620 RESID 149 (F): -1.109 ----- ----- ----- ----- -0.261 RESID 150 (D): -2.322 0.696 ----- ----- ----- 0.561 RESID 151 (G): 2.782 ----- ----- ----- ----- 0.725 RESID 152 (P): ----- -0.385 ----- ----- ----- ----- RESID 153 (G): 6.954 ----- ----- ----- ----- 3.235 RESID 154 (N): 2.170 -0.070 ----- ----- ----- 0.899 RESID 155 (T): 4.227 1.179 ----- ----- ----- 1.016 RESID 156 (L): 4.730 0.136 ----- ----- ----- 0.228 RESID 157 (A): -5.353 0.467 ----- ----- ----- 0.169 RESID 158 (H): -5.614 -0.096 ----- ----- ----- 0.113 RESID 159 (A): -6.480 -0.332 ----- ----- ----- -1.977 RESID 160 (F): -1.113 -0.493 ----- ----- ----- -0.711 RESID 161 (A): 0.149 -0.547 ----- ----- ----- -0.902 RESID 162 (P): ----- -0.292 ----- ----- ----- ----- RESID 163 (G): -0.906 ----- ----- ----- ----- -1.036 RESID 165 (G): ----- ----- ----- ----- ----- 1.438 RESID 166 (L): ----- 0.063 ----- ----- ----- ----- RESID 167 (G): 0.137 ----- ----- ----- ----- 0.373 RESID 168 (G): 10.895 ----- ----- ----- ----- -1.252 RESID 169 (D): -0.836 ----- ----- ----- ----- 0.590 RESID 170 (A): -2.754 -0.445 ----- ----- ----- -0.658 RESID 171 (H): -0.087 0.372 ----- ----- ----- -0.325 RESID 172 (F): -1.164 ----- ----- ----- ----- -0.089 RESID 173 (D): 2.191 -1.412 ----- ----- ----- -0.830 RESID 174 (E): 5.557 ----- ----- ----- ----- 0.997 RESID 175 (D): -1.322 -0.028 ----- ----- ----- 0.500 RESID 176 (E): -2.256 ----- ----- ----- ----- -0.382 RESID 177 (R): -4.361 0.067 ----- ----- ----- -0.807 RESID 178 (W): 3.681 -0.298 ----- ----- ----- 0.089 RESID 179 (T): 0.691 0.306 ----- ----- ----- 0.589 RESID 180 (D): -3.464 -0.418 ----- ----- ----- -0.257 RESID 181 (G): 2.138 ----- ----- ----- ----- 0.248 RESID 182 (S): -1.764 0.089 ----- ----- ----- 0.150 RESID 183 (S): 1.026 ----- ----- ----- ----- -0.903 RESID 184 (L): 3.054 -0.061 ----- ----- ----- 0.802 RESID 185 (G): 2.346 ----- ----- ----- ----- 0.622 RESID 186 (I): 3.926 -0.595 ----- ----- ----- 0.904 RESID 187 (N): 4.193 -0.429 ----- ----- ----- 0.114 RESID 188 (F): 2.110 -0.008 ----- ----- ----- 0.498 RESID 189 (L): -2.113 -0.183 ----- ----- ----- 0.440 RESID 191 (A): -2.301 0.403 ----- ----- ----- 0.013 RESID 192 (A): 1.135 -0.055 ----- ----- ----- 0.639 RESID 193 (T): 0.611 -0.213 ----- ----- ----- 0.276 RESID 194 (H): -0.625 -0.417 ----- ----- ----- -0.035 RESID 195 (A): -0.082 0.049 ----- ----- ----- 0.656 RESID 196 (L): 0.885 -0.345 ----- ----- ----- 0.902 RESID 197 (G): 3.057 ----- ----- ----- ----- 0.072 RESID 198 (H): 2.200 0.228 ----- ----- ----- -0.136 RESID 199 (S): 2.654 -0.199 ----- ----- ----- -0.453 RESID 200 (L): -2.449 ----- ----- ----- ----- -0.030 RESID 201 (G): 2.986 ----- ----- ----- ----- 0.660 RESID 202 (M): -0.882 0.169 ----- ----- ----- 0.862 RESID 203 (G): 1.651 ----- ----- ----- ----- 0.121 RESID 204 (H): -3.054 0.743 ----- ----- ----- -0.102 RESID 205 (S): 1.615 -0.005 ----- ----- ----- -1.393 RESID 206 (S): 2.040 -1.064 ----- ----- ----- -0.438 RESID 207 (D): 2.502 ----- ----- ----- ----- 1.039 RESID 209 (N): 0.230 0.129 ----- ----- ----- 0.281 RESID 210 (A): 2.928 -0.106 ----- ----- ----- 0.876 RESID 211 (V): 8.636 0.633 ----- ----- ----- 2.746 RESID 212 (M): -1.118 ----- ----- ----- ----- -0.067 RESID 213 (Y): 6.718 ----- ----- ----- ----- 0.570 RESID 215 (T): -6.045 0.095 ----- ----- ----- -1.172 RESID 216 (Y): -2.144 ----- ----- ----- ----- 0.132 RESID 217 (G): 4.982 ----- ----- ----- ----- -0.543 RESID 218 (N): 4.547 -0.317 ----- ----- ----- -0.363 RESID 219 (G): 1.439 ----- ----- ----- ----- 0.123 RESID 220 (D): 2.248 ----- ----- ----- ----- 0.123 RESID 222 (Q): -5.675 ----- ----- ----- ----- -0.372 RESID 223 (N): -0.148 ----- ----- ----- ----- -0.267 RESID 225 (K): -3.215 -0.021 ----- ----- ----- -0.348 RESID 226 (L): -1.226 -0.534 ----- ----- ----- -0.128 RESID 227 (S): 3.822 0.112 ----- ----- ----- 1.012 RESID 228 (Q): ----- 0.318 ----- ----- ----- ----- RESID 229 (D): ----- -0.048 ----- ----- ----- 0.422 RESID 230 (D): 0.963 -0.155 ----- ----- ----- -0.308 RESID 231 (I): 1.110 -0.233 ----- ----- ----- 0.703 RESID 232 (K): -0.915 0.123 ----- ----- ----- 0.812 RESID 233 (G): 0.621 ----- ----- ----- ----- -0.125 RESID 234 (I): 1.999 ----- ----- ----- ----- 0.723 RESID 235 (Q): 4.571 0.257 ----- ----- ----- 0.127 RESID 236 (K): 5.611 ----- ----- ----- ----- 0.381 RESID 237 (L): -3.654 0.033 ----- ----- ----- -0.506 RESID 238 (Y): -1.420 -0.046 ----- ----- ----- -0.474 RESID 239 (G): 3.771 ----- ----- ----- ----- 1.077 RESID 240 (K): -5.175 0.336 ----- ----- ----- -0.565 RESID 241 (R): -0.225 ----- ----- ----- ----- -0.977 RESID 242 (S): 20.101 ----- ----- ----- ----- 0.592 DATA CS_STAT_INFO N RMS: 3.545 ppm Count: 212 Average Difference: -0.564 +/- 3.508 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 205 Average Difference: 0.049 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 215 Average Difference: -0.087 +/- 0.695 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 126.543 -4.853 RESID 3 (E): H 8.332 8.332 8.959 -0.627 RESID 4 (A): N 124.526 124.526 118.048 6.478 RESID 4 (A): H 8.111 8.111 8.050 0.061 RESID 5 (G): N 108.229 108.229 105.620 2.609 RESID 5 (G): H 8.286 8.286 7.646 0.640 RESID 6 (G): N 108.867 108.867 107.714 1.153 RESID 6 (G): H 8.239 8.239 7.844 0.395 RESID 7 (M): N 119.984 119.984 121.296 -1.312 RESID 7 (M): H 8.044 8.044 7.733 0.311 RESID 8 (S): N 118.771 118.771 120.887 -2.116 RESID 8 (S): HA 4.239 4.239 4.663 -0.424 RESID 8 (S): H 8.738 8.738 8.290 0.448 RESID 9 (E): N 122.551 122.551 120.619 1.932 RESID 9 (E): HA 4.252 4.252 4.214 0.038 RESID 9 (E): H 8.919 8.919 9.008 -0.089 RESID 10 (L): N 120.638 120.638 119.657 0.981 RESID 10 (L): H 8.017 8.017 7.837 0.180 RESID 11 (Q): N 119.889 119.889 117.787 2.102 RESID 11 (Q): HA 4.134 4.134 3.946 0.188 RESID 11 (Q): H 7.807 7.807 7.997 -0.190 RESID 12 (W): N 120.951 120.951 122.176 -1.225 RESID 12 (W): H 8.202 8.202 8.468 -0.266 RESID 13 (E): N 121.870 121.870 119.811 2.059 RESID 13 (E): H 8.436 8.436 8.299 0.137 RESID 14 (Q): N 120.646 120.646 118.255 2.391 RESID 14 (Q): HA 4.169 4.169 4.141 0.028 RESID 14 (Q): H 8.159 8.159 7.712 0.447 RESID 15 (A): N 123.216 123.216 122.768 0.448 RESID 15 (A): HA 4.338 4.338 3.925 0.413 RESID 15 (A): H 8.355 8.355 8.276 0.079 RESID 16 (Q): N 117.766 117.766 118.130 -0.364 RESID 16 (Q): HA 3.705 3.705 3.943 -0.238 RESID 16 (Q): H 8.440 8.440 8.170 0.270 RESID 17 (D): N 120.090 120.090 117.902 2.188 RESID 17 (D): HA 4.463 4.463 4.410 0.053 RESID 17 (D): H 7.899 7.899 7.632 0.267 RESID 18 (Y): N 122.296 122.296 118.406 3.890 RESID 18 (Y): H 8.264 8.264 7.278 0.986 RESID 19 (L): N 117.675 117.675 121.415 -3.740 RESID 19 (L): HA 4.125 4.125 3.051 1.074 RESID 19 (L): H 8.687 8.687 7.793 0.894 RESID 20 (K): N 124.620 124.620 114.854 9.766 RESID 20 (K): HA 4.143 4.143 4.145 -0.002 RESID 20 (K): H 8.790 8.790 7.354 1.436 RESID 21 (R): N 117.608 117.608 118.720 -1.112 RESID 21 (R): HA 3.697 3.697 4.023 -0.326 RESID 21 (R): H 7.835 7.835 6.932 0.903 RESID 22 (F): N 112.136 112.136 116.495 -4.359 RESID 22 (F): H 8.003 8.003 6.969 1.034 RESID 23 (Y): N 116.244 116.244 114.272 1.972 RESID 23 (Y): H 7.678 7.678 7.266 0.412 RESID 24 (L): N 115.582 115.582 118.071 -2.489 RESID 24 (L): HA 4.135 4.135 4.012 0.123 RESID 24 (L): H 7.238 7.238 7.333 -0.095 RESID 25 (Y): N 119.996 119.996 114.139 5.857 RESID 25 (Y): HA 4.405 4.405 5.059 -0.654 RESID 25 (Y): H 7.826 7.826 7.436 0.390 RESID 26 (D): N 129.292 129.292 120.128 9.164 RESID 26 (D): HA 4.461 4.461 4.682 -0.221 RESID 26 (D): H 8.121 8.121 8.376 -0.255 RESID 28 (E): N 122.115 122.115 119.448 2.667 RESID 28 (E): HA 4.281 4.281 4.520 -0.239 RESID 28 (E): H 8.262 8.262 7.906 0.356 RESID 29 (T): N 114.171 114.171 115.387 -1.216 RESID 29 (T): HA 4.222 4.222 4.397 -0.175 RESID 29 (T): H 7.496 7.496 7.788 -0.292 RESID 30 (K): N 123.019 123.019 123.989 -0.970 RESID 30 (K): HA 4.218 4.218 4.112 0.106 RESID 30 (K): H 8.154 8.154 7.901 0.253 RESID 32 (A): N 126.481 126.481 127.237 -0.756 RESID 32 (A): HA 4.250 4.250 3.978 0.272 RESID 32 (A): H 8.424 8.424 8.727 -0.303 RESID 33 (N): N 116.834 116.834 116.922 -0.088 RESID 33 (N): HA 4.698 4.698 4.506 0.192 RESID 33 (N): H 8.312 8.312 8.076 0.236 RESID 34 (S): N 116.960 116.960 115.777 1.183 RESID 34 (S): HA 4.522 4.522 4.282 0.240 RESID 34 (S): H 8.112 8.112 8.038 0.074 RESID 35 (L): N 125.335 125.335 123.220 2.115 RESID 35 (L): HA 3.551 3.551 4.047 -0.496 RESID 35 (L): H 8.324 8.324 7.878 0.446 RESID 36 (E): N 119.302 119.302 119.457 -0.155 RESID 36 (E): HA 3.943 3.943 3.973 -0.030 RESID 36 (E): H 8.239 8.239 7.866 0.373 RESID 37 (A): N 120.683 120.683 122.018 -1.335 RESID 37 (A): HA 4.047 4.047 3.925 0.122 RESID 37 (A): H 7.898 7.898 7.706 0.192 RESID 38 (K): N 119.470 119.470 119.307 0.163 RESID 38 (K): HA 4.333 4.333 4.008 0.325 RESID 38 (K): H 8.217 8.217 8.212 0.005 RESID 39 (L): N 122.664 122.664 119.074 3.590 RESID 39 (L): HA 3.914 3.914 4.375 -0.461 RESID 39 (L): H 8.658 8.658 7.933 0.725 RESID 40 (K): N 118.301 118.301 119.862 -1.561 RESID 40 (K): HA 4.673 4.673 3.987 0.686 RESID 40 (K): H 8.221 8.221 8.518 -0.298 RESID 41 (E): N 121.462 121.462 119.767 1.695 RESID 41 (E): HA 4.068 4.068 4.135 -0.067 RESID 41 (E): H 7.736 7.736 7.794 -0.058 RESID 42 (M): N 123.761 123.761 119.244 4.517 RESID 42 (M): HA 4.046 4.046 4.145 -0.099 RESID 42 (M): H 7.672 7.672 8.083 -0.411 RESID 43 (Q): N 120.035 120.035 117.562 2.473 RESID 43 (Q): HA 3.796 3.796 4.143 -0.347 RESID 43 (Q): H 8.904 8.904 8.106 0.798 RESID 44 (K): N 119.131 119.131 121.101 -1.970 RESID 44 (K): HA 4.052 4.052 4.173 -0.121 RESID 44 (K): H 8.511 8.511 7.920 0.591 RESID 45 (F): N 123.544 123.544 120.200 3.344 RESID 45 (F): HA 3.850 3.850 4.289 -0.439 RESID 45 (F): H 8.438 8.438 8.210 0.228 RESID 46 (F): N 112.789 112.789 116.243 -3.454 RESID 46 (F): HA 4.582 4.582 4.397 0.185 RESID 46 (F): H 8.273 8.273 7.955 0.318 RESID 47 (G): N 110.408 110.408 107.680 2.728 RESID 47 (G): H 7.922 7.922 8.004 -0.082 RESID 48 (L): N 121.853 121.853 122.749 -0.896 RESID 48 (L): H 8.747 8.747 8.075 0.672 RESID 49 (P): HA 4.201 4.201 4.433 -0.232 RESID 50 (I): N 127.000 127.000 117.666 9.334 RESID 50 (I): H 8.529 8.529 7.497 1.032 RESID 51 (T): N 116.519 116.519 115.846 0.673 RESID 51 (T): H 7.980 7.980 8.320 -0.340 RESID 52 (G): N 112.725 112.725 114.720 -1.995 RESID 52 (G): H 9.483 9.483 9.555 -0.072 RESID 53 (M): N 116.735 116.735 120.507 -3.772 RESID 53 (M): HA 4.044 4.044 4.582 -0.538 RESID 53 (M): H 7.969 7.969 8.687 -0.718 RESID 54 (L): N 122.602 122.602 128.513 -5.911 RESID 54 (L): HA 3.706 3.706 4.666 -0.960 RESID 54 (L): H 7.926 7.926 8.442 -0.516 RESID 55 (N): N 115.755 115.755 119.791 -4.036 RESID 55 (N): HA 4.740 4.740 4.956 -0.216 RESID 55 (N): H 6.555 6.555 7.938 -1.383 RESID 56 (S): N 121.450 121.450 121.061 0.389 RESID 56 (S): HA 4.662 4.662 4.105 0.557 RESID 56 (S): H 8.205 8.205 9.039 -0.834 RESID 57 (R): N 123.219 123.219 121.831 1.388 RESID 57 (R): HA 4.206 4.206 3.965 0.241 RESID 57 (R): H 7.883 7.883 7.904 -0.021 RESID 58 (V): N 118.843 118.843 117.974 0.869 RESID 58 (V): HA 3.300 3.300 3.720 -0.420 RESID 58 (V): H 7.594 7.594 8.116 -0.522 RESID 59 (I): N 119.212 119.212 119.154 0.058 RESID 59 (I): HA 3.469 3.469 3.410 0.059 RESID 59 (I): H 7.326 7.326 7.261 0.065 RESID 60 (E): N 119.544 119.544 120.848 -1.304 RESID 60 (E): H 7.880 7.880 7.712 0.168 RESID 61 (I): N 118.812 118.812 112.506 6.306 RESID 61 (I): HA 3.442 3.442 3.264 0.178 RESID 61 (I): H 7.217 7.217 7.072 0.145 RESID 62 (M): N 120.202 120.202 119.189 1.013 RESID 62 (M): HA 3.419 3.419 4.429 -1.010 RESID 62 (M): H 7.820 7.820 7.225 0.595 RESID 63 (Q): N 116.274 116.274 116.958 -0.684 RESID 63 (Q): HA 4.241 4.241 4.218 0.023 RESID 63 (Q): H 7.442 7.442 7.807 -0.365 RESID 64 (K): N 121.450 121.450 121.582 -0.132 RESID 64 (K): HA 4.499 4.499 4.290 0.209 RESID 64 (K): H 7.474 7.474 7.218 0.256 RESID 66 (R): N 113.173 113.173 120.997 -7.824 RESID 66 (R): HA 4.439 4.439 4.339 0.100 RESID 66 (R): H 8.151 8.151 7.736 0.415 RESID 67 (C): N 121.794 121.794 119.034 2.760 RESID 67 (C): HA 4.420 4.420 4.897 -0.477 RESID 67 (C): H 7.709 7.709 8.257 -0.548 RESID 68 (G): N 116.255 116.255 110.591 5.664 RESID 68 (G): H 9.707 9.707 8.819 0.888 RESID 69 (V): N 126.541 126.541 113.115 13.426 RESID 69 (V): HA 3.807 3.807 4.153 -0.346 RESID 69 (V): H 9.118 9.118 6.698 2.420 RESID 71 (D): N 119.114 119.114 125.591 -6.477 RESID 71 (D): HA 4.483 4.483 4.646 -0.163 RESID 71 (D): H 8.067 8.067 8.143 -0.076 RESID 72 (V): N 112.988 112.988 118.018 -5.030 RESID 72 (V): HA 4.281 4.281 4.251 0.030 RESID 72 (V): H 6.438 6.438 7.102 -0.664 RESID 73 (A): N 125.902 125.902 125.798 0.104 RESID 73 (A): HA 4.267 4.267 4.379 -0.112 RESID 73 (A): H 8.171 8.171 8.442 -0.271 RESID 74 (E): N 120.835 120.835 124.494 -3.659 RESID 74 (E): HA 4.083 4.083 4.505 -0.422 RESID 74 (E): H 8.385 8.385 7.952 0.433 RESID 75 (Y): N 121.820 121.820 120.011 1.809 RESID 75 (Y): HA 4.394 4.394 4.280 0.114 RESID 75 (Y): H 8.102 8.102 8.836 -0.734 RESID 76 (S): N 117.881 117.881 114.193 3.688 RESID 76 (S): H 7.718 7.718 9.109 -1.391 RESID 77 (L): N 123.835 123.835 121.460 2.375 RESID 77 (L): HA 4.092 4.092 4.635 -0.543 RESID 77 (L): H 8.033 8.033 7.584 0.449 RESID 78 (F): N 118.893 118.893 119.850 -0.957 RESID 78 (F): HA 4.845 4.845 5.084 -0.239 RESID 78 (F): H 7.822 7.822 8.120 -0.298 RESID 79 (P): HA 4.331 4.331 4.410 -0.079 RESID 80 (N): N 118.184 118.184 121.350 -3.166 RESID 80 (N): HA 4.680 4.680 4.776 -0.096 RESID 80 (N): H 8.106 8.106 8.396 -0.290 RESID 81 (S): HA 4.636 4.636 4.600 0.036 RESID 83 (K): N 114.696 114.696 117.181 -2.485 RESID 83 (K): HA 4.223 4.223 4.591 -0.368 RESID 83 (K): H 7.361 7.361 7.948 -0.587 RESID 84 (W): N 122.459 122.459 122.895 -0.436 RESID 84 (W): HA 4.003 4.003 4.630 -0.627 RESID 84 (W): H 8.020 8.020 8.542 -0.522 RESID 85 (T): N 113.482 113.482 117.940 -4.458 RESID 85 (T): HA 4.586 4.586 4.269 0.317 RESID 85 (T): H 8.833 8.833 8.673 0.160 RESID 86 (S): N 117.316 117.316 113.699 3.617 RESID 86 (S): HA 4.665 4.665 4.754 -0.089 RESID 86 (S): H 7.724 7.724 7.748 -0.024 RESID 87 (K): N 120.411 120.411 119.950 0.461 RESID 87 (K): HA 4.139 4.139 4.197 -0.058 RESID 87 (K): H 8.312 8.312 8.394 -0.082 RESID 88 (V): N 117.674 117.674 119.560 -1.886 RESID 88 (V): HA 4.651 4.651 4.606 0.045 RESID 88 (V): H 7.425 7.425 7.322 0.103 RESID 89 (V): N 131.493 131.493 124.289 7.204 RESID 89 (V): HA 4.141 4.141 4.208 -0.067 RESID 89 (V): H 8.574 8.574 8.793 -0.219 RESID 90 (T): N 118.245 118.245 116.424 1.821 RESID 90 (T): HA 5.627 5.627 5.690 -0.063 RESID 90 (T): H 9.021 9.021 8.212 0.809 RESID 91 (Y): N 118.267 118.267 120.028 -1.761 RESID 91 (Y): HA 5.674 5.674 5.759 -0.085 RESID 91 (Y): H 8.555 8.555 9.067 -0.512 RESID 92 (R): N 120.260 120.260 123.966 -3.706 RESID 92 (R): HA 4.646 4.646 4.909 -0.263 RESID 92 (R): H 8.513 8.513 8.220 0.293 RESID 93 (I): N 128.361 128.361 126.576 1.785 RESID 93 (I): HA 4.619 4.619 4.511 0.108 RESID 93 (I): H 8.878 8.878 8.918 -0.040 RESID 94 (V): N 126.374 126.374 128.104 -1.730 RESID 94 (V): HA 4.000 4.000 4.281 -0.281 RESID 94 (V): H 9.492 9.492 9.031 0.461 RESID 95 (S): N 113.303 113.303 114.608 -1.305 RESID 95 (S): HA 4.705 4.705 4.840 -0.135 RESID 95 (S): H 7.431 7.431 7.666 -0.235 RESID 96 (Y): N 117.054 117.054 118.656 -1.602 RESID 96 (Y): H 8.255 8.255 8.035 0.220 RESID 98 (R): N 128.445 128.445 121.175 7.270 RESID 98 (R): HA 4.338 4.338 4.283 0.055 RESID 98 (R): H 8.964 8.964 8.553 0.411 RESID 99 (D): N 120.412 120.412 119.863 0.549 RESID 99 (D): HA 4.335 4.335 4.467 -0.132 RESID 99 (D): H 8.695 8.695 8.702 -0.007 RESID 100 (L): N 116.851 116.851 117.840 -0.989 RESID 100 (L): HA 4.933 4.933 4.781 0.152 RESID 100 (L): H 6.902 6.902 7.209 -0.307 RESID 102 (H): HA 4.167 4.167 3.650 0.517 RESID 103 (I): N 115.469 115.469 114.612 0.857 RESID 103 (I): HA 4.173 4.173 3.854 0.319 RESID 103 (I): H 8.296 8.296 8.112 0.184 RESID 104 (T): N 119.413 119.413 112.891 6.522 RESID 104 (T): HA 4.019 4.019 3.985 0.034 RESID 104 (T): H 6.915 6.915 7.667 -0.752 RESID 105 (V): N 123.232 123.232 121.805 1.427 RESID 105 (V): HA 3.414 3.414 3.371 0.043 RESID 105 (V): H 7.379 7.379 7.652 -0.273 RESID 106 (D): N 120.160 120.160 119.490 0.670 RESID 106 (D): H 8.615 8.615 7.751 0.864 RESID 107 (R): N 121.041 121.041 117.058 3.983 RESID 107 (R): HA 4.090 4.090 4.281 -0.191 RESID 107 (R): H 8.372 8.372 7.528 0.844 RESID 108 (L): N 121.644 121.644 120.595 1.049 RESID 108 (L): HA 4.253 4.253 4.215 0.038 RESID 108 (L): H 8.768 8.768 7.674 1.094 RESID 109 (V): N 120.347 120.347 117.106 3.241 RESID 109 (V): HA 3.371 3.371 3.468 -0.097 RESID 109 (V): H 8.762 8.762 8.345 0.417 RESID 110 (S): N 112.949 112.949 116.764 -3.815 RESID 110 (S): HA 4.270 4.270 3.862 0.408 RESID 110 (S): H 7.605 7.605 7.645 -0.040 RESID 111 (K): N 122.434 122.434 122.045 0.389 RESID 111 (K): HA 4.042 4.042 3.839 0.203 RESID 111 (K): H 8.146 8.146 7.716 0.430 RESID 112 (A): N 124.099 124.099 121.142 2.957 RESID 112 (A): HA 4.077 4.077 3.937 0.140 RESID 112 (A): H 8.270 8.270 7.662 0.608 RESID 113 (L): N 116.251 116.251 117.886 -1.635 RESID 113 (L): HA 3.722 3.722 3.561 0.161 RESID 113 (L): H 8.019 8.019 8.045 -0.026 RESID 114 (N): N 116.659 116.659 117.264 -0.605 RESID 114 (N): HA 4.529 4.529 4.453 0.076 RESID 114 (N): H 8.197 8.197 8.029 0.168 RESID 115 (M): N 122.118 122.118 118.620 3.498 RESID 115 (M): HA 4.013 4.013 4.029 -0.016 RESID 115 (M): H 7.918 7.918 7.289 0.629 RESID 116 (W): N 117.117 117.117 117.613 -0.496 RESID 116 (W): HA 4.510 4.510 4.724 -0.214 RESID 116 (W): H 6.773 6.773 7.166 -0.393 RESID 117 (G): N 104.656 104.656 107.878 -3.222 RESID 117 (G): H 9.305 9.305 8.405 0.900 RESID 118 (K): N 118.567 118.567 118.519 0.048 RESID 118 (K): HA 4.177 4.177 4.208 -0.031 RESID 118 (K): H 7.947 7.947 7.804 0.143 RESID 119 (E): N 113.899 113.899 118.013 -4.114 RESID 119 (E): HA 4.808 4.808 4.414 0.394 RESID 119 (E): H 7.773 7.773 7.738 0.035 RESID 120 (I): N 111.215 111.215 119.851 -8.636 RESID 120 (I): HA 5.321 5.321 4.989 0.332 RESID 120 (I): H 7.528 7.528 7.910 -0.382 RESID 121 (P): HA 4.621 4.621 4.355 0.266 RESID 122 (L): N 121.481 121.481 120.889 0.592 RESID 122 (L): HA 4.292 4.292 4.289 0.003 RESID 122 (L): H 6.815 6.815 7.701 -0.886 RESID 123 (H): N 120.769 120.769 120.054 0.715 RESID 123 (H): HA 4.592 4.592 4.699 -0.107 RESID 123 (H): H 7.709 7.709 8.533 -0.824 RESID 124 (F): N 120.530 120.530 122.222 -1.692 RESID 124 (F): HA 5.812 5.812 5.331 0.481 RESID 124 (F): H 8.306 8.306 8.795 -0.489 RESID 125 (R): N 123.891 123.891 124.581 -0.690 RESID 125 (R): HA 4.653 4.653 4.740 -0.087 RESID 125 (R): H 8.408 8.408 9.070 -0.662 RESID 126 (K): N 130.178 130.178 125.674 4.504 RESID 126 (K): HA 3.361 3.361 3.833 -0.472 RESID 126 (K): H 8.468 8.468 8.522 -0.054 RESID 127 (V): N 125.180 125.180 126.006 -0.826 RESID 127 (V): HA 4.508 4.508 4.226 0.282 RESID 127 (V): H 8.679 8.679 8.533 0.146 RESID 128 (V): N 117.584 117.584 116.551 1.033 RESID 128 (V): HA 4.286 4.286 4.476 -0.190 RESID 128 (V): H 8.469 8.469 8.001 0.469 RESID 129 (W): N 119.805 119.805 119.261 0.544 RESID 129 (W): HA 4.686 4.686 4.864 -0.178 RESID 129 (W): H 7.447 7.447 7.519 -0.072 RESID 130 (G): N 109.844 109.844 111.213 -1.369 RESID 130 (G): H 8.072 8.072 8.335 -0.263 RESID 131 (T): N 116.125 116.125 112.013 4.112 RESID 131 (T): HA 4.123 4.123 4.617 -0.494 RESID 131 (T): H 8.196 8.196 8.087 0.109 RESID 132 (A): N 129.613 129.613 126.958 2.655 RESID 132 (A): HA 4.511 4.511 4.445 0.066 RESID 132 (A): H 7.919 7.919 7.802 0.117 RESID 133 (D): N 123.004 123.004 119.767 3.237 RESID 133 (D): HA 4.442 4.442 4.645 -0.203 RESID 133 (D): H 8.248 8.248 8.229 0.019 RESID 134 (I): N 125.478 125.478 121.289 4.189 RESID 134 (I): HA 4.093 4.093 4.506 -0.413 RESID 134 (I): H 8.804 8.804 8.126 0.678 RESID 135 (M): N 127.471 127.471 126.832 0.639 RESID 135 (M): HA 5.194 5.194 4.947 0.247 RESID 135 (M): H 7.437 7.437 8.378 -0.941 RESID 136 (I): N 125.040 125.040 123.570 1.470 RESID 136 (I): HA 5.577 5.577 4.959 0.618 RESID 136 (I): H 9.085 9.085 8.793 0.292 RESID 137 (G): N 112.059 112.059 114.037 -1.978 RESID 137 (G): H 8.568 8.568 8.399 0.169 RESID 138 (F): N 119.447 119.447 122.269 -2.822 RESID 138 (F): HA 5.454 5.454 5.450 0.004 RESID 138 (F): H 7.861 7.861 8.516 -0.655 RESID 139 (A): N 123.657 123.657 126.608 -2.951 RESID 139 (A): HA 4.735 4.735 4.728 0.007 RESID 139 (A): H 8.939 8.939 8.857 0.082 RESID 140 (R): N 118.688 118.688 120.270 -1.582 RESID 140 (R): HA 5.074 5.074 4.849 0.225 RESID 140 (R): H 8.563 8.563 8.453 0.110 RESID 141 (G): N 108.964 108.964 113.807 -4.843 RESID 141 (G): H 9.018 9.018 9.226 -0.208 RESID 143 (H): N 120.218 120.218 114.806 5.412 RESID 143 (H): H 8.998 8.998 7.847 1.151 RESID 145 (D): N 117.684 117.684 121.838 -4.154 RESID 145 (D): HA 4.700 4.700 4.906 -0.206 RESID 145 (D): H 7.088 7.088 8.184 -1.096 RESID 146 (S): HA 4.140 4.140 4.473 -0.333 RESID 146 (S): H 8.220 8.220 8.417 -0.197 RESID 147 (Y): N 120.867 120.867 116.995 3.872 RESID 147 (Y): HA 4.788 4.788 4.289 0.499 RESID 147 (Y): H 7.459 7.459 8.228 -0.769 RESID 149 (F): N 120.630 120.630 118.406 2.224 RESID 149 (F): H 8.018 8.018 8.082 -0.064 RESID 150 (D): N 115.626 115.626 116.951 -1.325 RESID 150 (D): HA 4.843 4.843 4.237 0.606 RESID 150 (D): H 7.543 7.543 7.425 0.118 RESID 151 (G): N 110.700 110.700 107.649 3.051 RESID 151 (G): H 9.074 9.074 8.300 0.774 RESID 152 (P): HA 4.026 4.026 4.421 -0.395 RESID 153 (G): N 118.786 118.786 113.428 5.358 RESID 153 (G): H 11.385 11.385 9.099 2.286 RESID 154 (N): N 120.613 120.613 118.685 1.928 RESID 154 (N): HA 4.198 4.198 4.321 -0.123 RESID 154 (N): H 9.225 9.225 8.351 0.874 RESID 155 (T): N 118.700 118.700 115.123 3.577 RESID 155 (T): HA 5.542 5.542 4.331 1.211 RESID 155 (T): H 9.519 9.519 8.462 1.057 RESID 156 (L): N 122.765 122.765 118.336 4.429 RESID 156 (L): HA 4.942 4.942 5.023 -0.081 RESID 156 (L): H 8.500 8.500 8.609 -0.109 RESID 157 (A): N 115.545 115.545 119.824 -4.279 RESID 157 (A): HA 5.007 5.007 4.668 0.339 RESID 157 (A): H 7.545 7.545 7.550 -0.005 RESID 158 (H): N 111.868 111.868 118.766 -6.898 RESID 158 (H): HA 4.617 4.617 4.730 -0.113 RESID 158 (H): H 8.774 8.774 8.405 0.369 RESID 159 (A): N 118.565 118.565 124.179 -5.614 RESID 159 (A): HA 4.657 4.657 4.895 -0.238 RESID 159 (A): H 6.114 6.114 8.042 -1.928 RESID 160 (F): N 118.042 118.042 121.699 -3.657 RESID 160 (F): HA 4.481 4.481 4.798 -0.317 RESID 160 (F): H 7.897 7.897 8.639 -0.742 RESID 161 (A): N 123.548 123.548 125.029 -1.481 RESID 161 (A): HA 4.483 4.483 4.607 -0.124 RESID 161 (A): H 8.089 8.089 8.512 -0.423 RESID 162 (P): HA 2.871 2.871 3.398 -0.527 RESID 163 (G): N 107.255 107.255 108.685 -1.430 RESID 163 (G): H 5.992 5.992 7.207 -1.215 RESID 165 (G): H 9.149 9.149 8.038 1.111 RESID 166 (L): HA 4.153 4.153 4.233 -0.080 RESID 167 (G): N 103.338 103.338 103.173 0.165 RESID 167 (G): H 7.774 7.774 7.363 0.411 RESID 168 (G): N 121.031 121.031 108.180 12.851 RESID 168 (G): H 7.685 7.685 8.162 -0.477 RESID 169 (D): N 123.703 123.703 121.696 2.007 RESID 169 (D): H 8.578 8.578 7.789 0.789 RESID 170 (A): N 119.569 119.569 123.577 -4.008 RESID 170 (A): HA 4.704 4.704 4.845 -0.141 RESID 170 (A): H 8.371 8.371 8.531 -0.160 RESID 171 (H): N 120.286 120.286 120.273 0.013 RESID 171 (H): HA 5.730 5.730 5.720 0.010 RESID 171 (H): H 8.513 8.513 8.669 -0.156 RESID 172 (F): N 120.919 120.919 118.242 2.677 RESID 172 (F): H 8.457 8.457 8.401 0.056 RESID 173 (D): N 123.993 123.993 122.010 1.983 RESID 173 (D): HA 3.896 3.896 5.293 -1.397 RESID 173 (D): H 7.915 7.915 9.010 -1.095 RESID 174 (E): N 132.684 132.684 126.960 5.724 RESID 174 (E): H 9.461 9.461 8.929 0.532 RESID 175 (D): N 117.313 117.313 117.905 -0.592 RESID 175 (D): HA 4.797 4.797 4.803 -0.006 RESID 175 (D): H 8.756 8.756 8.259 0.497 RESID 176 (E): N 116.511 116.511 119.388 -2.877 RESID 176 (E): H 7.154 7.154 7.602 -0.448 RESID 177 (R): N 121.920 121.920 120.981 0.939 RESID 177 (R): HA 4.625 4.625 4.415 0.210 RESID 177 (R): H 7.555 7.555 8.174 -0.619 RESID 178 (W): N 129.182 129.182 123.138 6.044 RESID 178 (W): HA 5.113 5.113 5.761 -0.648 RESID 178 (W): H 8.788 8.788 8.636 0.152 RESID 179 (T): N 112.874 112.874 112.523 0.351 RESID 179 (T): HA 5.015 5.015 4.746 0.269 RESID 179 (T): H 8.946 8.946 8.480 0.466 RESID 180 (D): N 121.969 121.969 124.474 -2.505 RESID 180 (D): HA 4.422 4.422 4.830 -0.408 RESID 180 (D): H 8.478 8.478 8.806 -0.328 RESID 181 (G): N 110.059 110.059 108.318 1.741 RESID 181 (G): H 8.572 8.572 8.398 0.174 RESID 182 (S): N 115.564 115.564 116.959 -1.395 RESID 182 (S): HA 4.599 4.599 4.460 0.139 RESID 182 (S): H 8.173 8.173 8.205 -0.032 RESID 183 (S): N 117.066 117.066 114.225 2.841 RESID 183 (S): H 7.819 7.819 8.571 -0.752 RESID 184 (L): N 121.954 121.954 118.486 3.468 RESID 184 (L): HA 4.362 4.362 4.595 -0.233 RESID 184 (L): H 8.104 8.104 7.573 0.531 RESID 185 (G): N 108.989 108.989 106.966 2.023 RESID 185 (G): H 7.954 7.954 7.349 0.605 RESID 186 (I): N 123.084 123.084 120.029 3.055 RESID 186 (I): HA 3.779 3.779 4.230 -0.451 RESID 186 (I): H 8.878 8.878 7.944 0.934 RESID 187 (N): N 126.999 126.999 124.044 2.955 RESID 187 (N): HA 4.396 4.396 4.925 -0.529 RESID 187 (N): H 8.575 8.575 8.459 0.116 RESID 188 (F): N 129.819 129.819 128.367 1.452 RESID 188 (F): HA 4.591 4.591 4.360 0.231 RESID 188 (F): H 9.365 9.365 9.124 0.241 RESID 189 (L): N 119.292 119.292 120.825 -1.533 RESID 189 (L): HA 3.833 3.833 3.738 0.095 RESID 189 (L): H 8.551 8.551 7.825 0.726 RESID 191 (A): N 120.347 120.347 123.200 -2.853 RESID 191 (A): HA 4.297 4.297 4.032 0.265 RESID 191 (A): H 7.973 7.973 7.644 0.329 RESID 192 (A): N 121.365 121.365 120.898 0.467 RESID 192 (A): HA 4.017 4.017 4.068 -0.051 RESID 192 (A): H 9.258 9.258 8.165 1.093 RESID 193 (T): N 117.027 117.027 113.270 3.757 RESID 193 (T): HA 3.825 3.825 3.977 -0.152 RESID 193 (T): H 8.209 8.209 7.987 0.222 RESID 194 (H): N 120.231 120.231 120.082 0.149 RESID 194 (H): HA 4.233 4.233 4.375 -0.142 RESID 194 (H): H 7.805 7.805 7.786 0.019 RESID 195 (A): N 121.346 121.346 123.228 -1.882 RESID 195 (A): HA 4.180 4.180 4.103 0.077 RESID 195 (A): H 8.693 8.693 8.001 0.692 RESID 196 (L): N 114.951 114.951 116.134 -1.183 RESID 196 (L): HA 4.158 4.158 4.361 -0.203 RESID 196 (L): H 8.714 8.714 8.332 0.382 RESID 197 (G): N 107.954 107.954 108.206 -0.252 RESID 197 (G): H 7.540 7.540 7.664 -0.124 RESID 198 (H): N 121.996 121.996 121.676 0.320 RESID 198 (H): HA 4.809 4.809 4.283 0.526 RESID 198 (H): H 7.205 7.205 7.804 -0.599 RESID 199 (S): N 118.570 118.570 114.901 3.669 RESID 199 (S): HA 4.448 4.448 4.383 0.065 RESID 199 (S): H 7.886 7.886 8.028 -0.142 RESID 200 (L): N 114.779 114.779 117.786 -3.007 RESID 200 (L): H 7.106 7.106 7.306 -0.200 RESID 201 (G): N 108.350 108.350 107.235 1.115 RESID 201 (G): H 8.213 8.213 7.832 0.381 RESID 202 (M): N 119.623 119.623 120.210 -0.587 RESID 202 (M): HA 4.484 4.484 4.537 -0.053 RESID 202 (M): H 8.189 8.189 7.527 0.662 RESID 203 (G): N 109.770 109.770 109.042 0.728 RESID 203 (G): H 8.413 8.413 8.270 0.143 RESID 204 (H): N 115.793 115.793 118.437 -2.644 RESID 204 (H): HA 5.374 5.374 4.724 0.650 RESID 204 (H): H 8.383 8.383 8.500 -0.117 RESID 205 (S): N 115.497 115.497 118.393 -2.896 RESID 205 (S): HA 4.721 4.721 4.676 0.045 RESID 205 (S): H 7.223 7.223 8.723 -1.500 RESID 206 (S): N 119.268 119.268 116.238 3.030 RESID 206 (S): HA 3.721 3.721 4.741 -1.020 RESID 206 (S): H 8.290 8.290 8.630 -0.340 RESID 207 (D): N 126.656 126.656 124.645 2.011 RESID 207 (D): H 8.541 8.541 8.022 0.519 RESID 209 (N): N 115.911 115.911 116.405 -0.494 RESID 209 (N): HA 4.616 4.616 4.745 -0.129 RESID 209 (N): H 8.374 8.374 8.595 -0.221 RESID 210 (A): N 124.929 124.929 122.913 2.016 RESID 210 (A): HA 4.154 4.154 4.379 -0.225 RESID 210 (A): H 8.182 8.182 6.976 1.206 RESID 211 (V): N 130.383 130.383 123.979 6.404 RESID 211 (V): HA 4.250 4.250 3.730 0.520 RESID 211 (V): H 11.554 11.554 9.015 2.539 RESID 212 (M): N 113.319 113.319 112.617 0.702 RESID 212 (M): H 7.741 7.741 7.929 -0.188 RESID 213 (Y): N 130.006 130.006 122.721 7.285 RESID 213 (Y): H 7.899 7.899 7.410 0.489 RESID 215 (T): N 104.747 104.747 114.276 -9.529 RESID 215 (T): HA 4.404 4.404 4.645 -0.241 RESID 215 (T): H 6.402 6.402 7.845 -1.443 RESID 216 (Y): N 124.699 124.699 125.530 -0.831 RESID 216 (Y): H 8.341 8.341 8.054 0.287 RESID 217 (G): N 116.288 116.288 108.102 8.186 RESID 217 (G): H 7.685 7.685 7.803 -0.118 RESID 218 (N): N 119.920 119.920 114.883 5.037 RESID 218 (N): HA 4.620 4.620 4.929 -0.309 RESID 218 (N): H 8.221 8.221 8.540 -0.319 RESID 219 (G): N 109.601 109.601 108.534 1.067 RESID 219 (G): H 8.072 8.072 7.955 0.117 RESID 220 (D): N 123.006 123.006 120.136 2.870 RESID 220 (D): H 8.280 8.280 8.194 0.086 RESID 222 (Q): N 116.642 116.642 124.103 -7.461 RESID 222 (Q): H 8.215 8.215 8.611 -0.396 RESID 223 (N): N 118.361 118.361 116.423 1.938 RESID 223 (N): H 7.970 7.970 7.948 0.022 RESID 225 (K): N 122.215 122.215 125.316 -3.101 RESID 225 (K): HA 4.416 4.416 4.182 0.234 RESID 225 (K): H 7.656 7.656 7.472 0.184 RESID 226 (L): N 119.165 119.165 120.475 -1.310 RESID 226 (L): HA 4.088 4.088 4.528 -0.440 RESID 226 (L): H 7.984 7.984 8.195 -0.211 RESID 227 (S): N 120.520 120.520 116.430 4.090 RESID 227 (S): HA 4.676 4.676 4.479 0.197 RESID 227 (S): H 9.646 9.646 8.518 1.128 RESID 228 (Q): HA 4.674 4.674 4.127 0.547 RESID 229 (D): HA 4.374 4.374 4.456 -0.082 RESID 229 (D): H 8.113 8.113 7.720 0.393 RESID 230 (D): N 119.878 119.878 118.065 1.813 RESID 230 (D): HA 4.338 4.338 4.505 -0.167 RESID 230 (D): H 7.397 7.397 7.670 -0.273 RESID 231 (I): N 120.389 120.389 120.454 -0.065 RESID 231 (I): HA 3.655 3.655 3.688 -0.033 RESID 231 (I): H 8.100 8.100 7.384 0.716 RESID 232 (K): N 119.084 119.084 119.595 -0.511 RESID 232 (K): HA 4.095 4.095 4.061 0.034 RESID 232 (K): H 8.581 8.581 7.657 0.924 RESID 233 (G): N 106.424 106.424 106.614 -0.190 RESID 233 (G): H 8.061 8.061 7.557 0.504 RESID 234 (I): N 125.166 125.166 121.695 3.471 RESID 234 (I): H 8.517 8.517 7.756 0.761 RESID 235 (Q): N 122.969 122.969 118.619 4.350 RESID 235 (Q): HA 4.381 4.381 4.071 0.310 RESID 235 (Q): H 8.291 8.291 7.736 0.555 RESID 236 (K): N 123.770 123.770 116.226 7.544 RESID 236 (K): H 8.035 8.035 7.717 0.318 RESID 237 (L): N 116.854 116.854 118.755 -1.901 RESID 237 (L): HA 3.959 3.959 4.067 -0.108 RESID 237 (L): H 6.886 6.886 7.249 -0.363 RESID 238 (Y): N 112.132 112.132 114.779 -2.647 RESID 238 (Y): HA 4.626 4.626 4.553 0.073 RESID 238 (Y): H 7.459 7.459 7.355 0.104 RESID 239 (G): N 110.898 110.898 106.664 4.234 RESID 239 (G): H 8.442 8.442 7.566 0.876 RESID 240 (K): N 114.400 114.400 120.604 -6.204 RESID 240 (K): HA 4.804 4.804 4.421 0.383 RESID 240 (K): H 7.865 7.865 8.463 -0.598 RESID 241 (R): N 123.851 123.851 125.600 -1.749 RESID 241 (R): H 7.760 7.760 8.748 -0.988 RESID 242 (S): N 135.647 135.647 114.791 20.856 RESID 242 (S): H 9.158 9.158 8.281 0.877 N HA C CA CB H RESID 4 (A): 6.478 ----- ----- ----- ----- 0.061 RESID 5 (G): 2.609 ----- ----- ----- ----- 0.640 RESID 6 (G): 1.153 ----- ----- ----- ----- 0.395 RESID 7 (M): -1.312 ----- ----- ----- ----- 0.311 RESID 8 (S): -2.116 -0.424 ----- ----- ----- 0.448 RESID 9 (E): 1.932 0.038 ----- ----- ----- -0.089 RESID 10 (L): 0.981 ----- ----- ----- ----- 0.180 RESID 11 (Q): 2.102 0.188 ----- ----- ----- -0.190 RESID 12 (W): -1.225 ----- ----- ----- ----- -0.266 RESID 13 (E): 2.059 ----- ----- ----- ----- 0.137 RESID 14 (Q): 2.391 0.028 ----- ----- ----- 0.447 RESID 15 (A): 0.448 0.413 ----- ----- ----- 0.079 RESID 16 (Q): -0.364 -0.238 ----- ----- ----- 0.270 RESID 17 (D): 2.188 0.053 ----- ----- ----- 0.267 RESID 18 (Y): 3.890 ----- ----- ----- ----- 0.986 RESID 19 (L): -3.740 1.074 ----- ----- ----- 0.894 RESID 20 (K): 9.766 -0.002 ----- ----- ----- 1.436 RESID 21 (R): -1.112 -0.326 ----- ----- ----- 0.903 RESID 22 (F): -4.359 ----- ----- ----- ----- 1.034 RESID 23 (Y): 1.972 ----- ----- ----- ----- 0.412 RESID 24 (L): -2.489 0.123 ----- ----- ----- -0.095 RESID 25 (Y): 5.857 -0.654 ----- ----- ----- 0.390 RESID 26 (D): 9.164 -0.221 ----- ----- ----- -0.255 RESID 28 (E): 2.667 -0.239 ----- ----- ----- 0.356 RESID 29 (T): -1.216 -0.175 ----- ----- ----- -0.292 RESID 30 (K): -0.970 0.106 ----- ----- ----- 0.253 RESID 32 (A): -0.756 0.272 ----- ----- ----- -0.303 RESID 33 (N): -0.088 0.192 ----- ----- ----- 0.236 RESID 34 (S): 1.183 0.240 ----- ----- ----- 0.074 RESID 35 (L): 2.115 -0.496 ----- ----- ----- 0.446 RESID 36 (E): -0.155 -0.030 ----- ----- ----- 0.373 RESID 37 (A): -1.335 0.122 ----- ----- ----- 0.192 RESID 38 (K): 0.163 0.325 ----- ----- ----- 0.005 RESID 39 (L): 3.590 -0.461 ----- ----- ----- 0.725 RESID 40 (K): -1.561 0.686 ----- ----- ----- -0.298 RESID 41 (E): 1.695 -0.067 ----- ----- ----- -0.058 RESID 42 (M): 4.517 -0.099 ----- ----- ----- -0.411 RESID 43 (Q): 2.473 -0.347 ----- ----- ----- 0.798 RESID 44 (K): -1.970 -0.121 ----- ----- ----- 0.591 RESID 45 (F): 3.344 -0.439 ----- ----- ----- 0.228 RESID 46 (F): -3.454 0.185 ----- ----- ----- 0.318 RESID 47 (G): 2.728 ----- ----- ----- ----- -0.082 RESID 48 (L): -0.896 ----- ----- ----- ----- 0.672 RESID 49 (P): ----- -0.232 ----- ----- ----- ----- RESID 50 (I): 9.334 ----- ----- ----- ----- 1.032 RESID 51 (T): 0.673 ----- ----- ----- ----- -0.340 RESID 52 (G): -1.995 ----- ----- ----- ----- -0.072 RESID 53 (M): -3.772 -0.538 ----- ----- ----- -0.718 RESID 54 (L): -5.911 -0.960 ----- ----- ----- -0.516 RESID 55 (N): -4.036 -0.216 ----- ----- ----- -1.383 RESID 56 (S): 0.389 0.557 ----- ----- ----- -0.834 RESID 57 (R): 1.388 0.241 ----- ----- ----- -0.021 RESID 58 (V): 0.869 -0.420 ----- ----- ----- -0.522 RESID 59 (I): 0.058 0.059 ----- ----- ----- 0.065 RESID 60 (E): -1.304 ----- ----- ----- ----- 0.168 RESID 61 (I): 6.306 0.178 ----- ----- ----- 0.145 RESID 62 (M): 1.013 -1.010 ----- ----- ----- 0.595 RESID 63 (Q): -0.684 0.023 ----- ----- ----- -0.365 RESID 64 (K): -0.132 0.209 ----- ----- ----- 0.256 RESID 66 (R): -7.824 0.100 ----- ----- ----- 0.415 RESID 67 (C): 2.760 -0.477 ----- ----- ----- -0.548 RESID 68 (G): 5.664 ----- ----- ----- ----- 0.888 RESID 69 (V): 13.426 -0.346 ----- ----- ----- 2.420 RESID 71 (D): -6.477 -0.163 ----- ----- ----- -0.076 RESID 72 (V): -5.030 0.030 ----- ----- ----- -0.664 RESID 73 (A): 0.104 -0.112 ----- ----- ----- -0.271 RESID 74 (E): -3.659 -0.422 ----- ----- ----- 0.433 RESID 75 (Y): 1.809 0.114 ----- ----- ----- -0.734 RESID 76 (S): 3.688 ----- ----- ----- ----- -1.391 RESID 77 (L): 2.375 -0.543 ----- ----- ----- 0.449 RESID 78 (F): -0.957 -0.239 ----- ----- ----- -0.298 RESID 79 (P): ----- -0.079 ----- ----- ----- ----- RESID 80 (N): -3.166 -0.096 ----- ----- ----- -0.290 RESID 81 (S): ----- 0.036 ----- ----- ----- ----- RESID 83 (K): -2.485 -0.368 ----- ----- ----- -0.587 RESID 84 (W): -0.436 -0.627 ----- ----- ----- -0.522 RESID 85 (T): -4.458 0.317 ----- ----- ----- 0.160 RESID 86 (S): 3.617 -0.089 ----- ----- ----- -0.024 RESID 87 (K): 0.461 -0.058 ----- ----- ----- -0.082 RESID 88 (V): -1.886 0.045 ----- ----- ----- 0.103 RESID 89 (V): 7.204 -0.067 ----- ----- ----- -0.219 RESID 90 (T): 1.821 -0.063 ----- ----- ----- 0.809 RESID 91 (Y): -1.761 -0.085 ----- ----- ----- -0.512 RESID 92 (R): -3.706 -0.263 ----- ----- ----- 0.293 RESID 93 (I): 1.785 0.108 ----- ----- ----- -0.040 RESID 94 (V): -1.730 -0.281 ----- ----- ----- 0.461 RESID 95 (S): -1.305 -0.135 ----- ----- ----- -0.235 RESID 96 (Y): -1.602 ----- ----- ----- ----- 0.220 RESID 98 (R): 7.270 0.055 ----- ----- ----- 0.411 RESID 99 (D): 0.549 -0.132 ----- ----- ----- -0.007 RESID 100 (L): -0.989 0.152 ----- ----- ----- -0.307 RESID 102 (H): ----- 0.517 ----- ----- ----- ----- RESID 103 (I): 0.857 0.319 ----- ----- ----- 0.184 RESID 104 (T): 6.522 0.034 ----- ----- ----- -0.752 RESID 105 (V): 1.427 0.043 ----- ----- ----- -0.273 RESID 106 (D): 0.670 ----- ----- ----- ----- 0.864 RESID 107 (R): 3.983 -0.191 ----- ----- ----- 0.844 RESID 108 (L): 1.049 0.038 ----- ----- ----- 1.094 RESID 109 (V): 3.241 -0.097 ----- ----- ----- 0.417 RESID 110 (S): -3.815 0.408 ----- ----- ----- -0.040 RESID 111 (K): 0.389 0.203 ----- ----- ----- 0.430 RESID 112 (A): 2.957 0.140 ----- ----- ----- 0.608 RESID 113 (L): -1.635 0.161 ----- ----- ----- -0.026 RESID 114 (N): -0.605 0.076 ----- ----- ----- 0.168 RESID 115 (M): 3.498 -0.016 ----- ----- ----- 0.629 RESID 116 (W): -0.496 -0.214 ----- ----- ----- -0.393 RESID 117 (G): -3.222 ----- ----- ----- ----- 0.900 RESID 118 (K): 0.048 -0.031 ----- ----- ----- 0.143 RESID 119 (E): -4.114 0.394 ----- ----- ----- 0.035 RESID 120 (I): -8.636 0.332 ----- ----- ----- -0.382 RESID 121 (P): ----- 0.266 ----- ----- ----- ----- RESID 122 (L): 0.592 0.003 ----- ----- ----- -0.886 RESID 123 (H): 0.715 -0.107 ----- ----- ----- -0.824 RESID 124 (F): -1.692 0.481 ----- ----- ----- -0.489 RESID 125 (R): -0.690 -0.087 ----- ----- ----- -0.662 RESID 126 (K): 4.504 -0.472 ----- ----- ----- -0.054 RESID 127 (V): -0.826 0.282 ----- ----- ----- 0.146 RESID 128 (V): 1.033 -0.190 ----- ----- ----- 0.469 RESID 129 (W): 0.544 -0.178 ----- ----- ----- -0.072 RESID 130 (G): -1.369 ----- ----- ----- ----- -0.263 RESID 131 (T): 4.112 -0.494 ----- ----- ----- 0.109 RESID 132 (A): 2.655 0.066 ----- ----- ----- 0.117 RESID 133 (D): 3.237 -0.203 ----- ----- ----- 0.019 RESID 134 (I): 4.189 -0.413 ----- ----- ----- 0.678 RESID 135 (M): 0.639 0.247 ----- ----- ----- -0.941 RESID 136 (I): 1.470 0.618 ----- ----- ----- 0.292 RESID 137 (G): -1.978 ----- ----- ----- ----- 0.169 RESID 138 (F): -2.822 0.004 ----- ----- ----- -0.655 RESID 139 (A): -2.951 0.007 ----- ----- ----- 0.082 RESID 140 (R): -1.582 0.225 ----- ----- ----- 0.110 RESID 141 (G): -4.843 ----- ----- ----- ----- -0.208 RESID 143 (H): 5.412 ----- ----- ----- ----- 1.151 RESID 145 (D): -4.154 -0.206 ----- ----- ----- -1.096 RESID 146 (S): ----- -0.333 ----- ----- ----- -0.197 RESID 147 (Y): 3.872 0.499 ----- ----- ----- -0.769 RESID 149 (F): 2.224 ----- ----- ----- ----- -0.064 RESID 150 (D): -1.325 0.606 ----- ----- ----- 0.118 RESID 151 (G): 3.051 ----- ----- ----- ----- 0.774 RESID 152 (P): ----- -0.395 ----- ----- ----- ----- RESID 153 (G): 5.358 ----- ----- ----- ----- 2.286 RESID 154 (N): 1.928 -0.123 ----- ----- ----- 0.874 RESID 155 (T): 3.577 1.211 ----- ----- ----- 1.057 RESID 156 (L): 4.429 -0.081 ----- ----- ----- -0.109 RESID 157 (A): -4.279 0.339 ----- ----- ----- -0.005 RESID 158 (H): -6.898 -0.113 ----- ----- ----- 0.369 RESID 159 (A): -5.614 -0.238 ----- ----- ----- -1.928 RESID 160 (F): -3.657 -0.317 ----- ----- ----- -0.742 RESID 161 (A): -1.481 -0.124 ----- ----- ----- -0.423 RESID 162 (P): ----- -0.527 ----- ----- ----- ----- RESID 163 (G): -1.430 ----- ----- ----- ----- -1.215 RESID 165 (G): ----- ----- ----- ----- ----- 1.111 RESID 166 (L): ----- -0.080 ----- ----- ----- ----- RESID 167 (G): 0.165 ----- ----- ----- ----- 0.411 RESID 168 (G): 12.851 ----- ----- ----- ----- -0.477 RESID 169 (D): 2.007 ----- ----- ----- ----- 0.789 RESID 170 (A): -4.008 -0.141 ----- ----- ----- -0.160 RESID 171 (H): 0.013 0.010 ----- ----- ----- -0.156 RESID 172 (F): 2.677 ----- ----- ----- ----- 0.056 RESID 173 (D): 1.983 -1.397 ----- ----- ----- -1.095 RESID 174 (E): 5.724 ----- ----- ----- ----- 0.532 RESID 175 (D): -0.592 -0.006 ----- ----- ----- 0.497 RESID 176 (E): -2.877 ----- ----- ----- ----- -0.448 RESID 177 (R): 0.939 0.210 ----- ----- ----- -0.619 RESID 178 (W): 6.044 -0.648 ----- ----- ----- 0.152 RESID 179 (T): 0.351 0.269 ----- ----- ----- 0.466 RESID 180 (D): -2.505 -0.408 ----- ----- ----- -0.328 RESID 181 (G): 1.741 ----- ----- ----- ----- 0.174 RESID 182 (S): -1.395 0.139 ----- ----- ----- -0.032 RESID 183 (S): 2.841 ----- ----- ----- ----- -0.752 RESID 184 (L): 3.468 -0.233 ----- ----- ----- 0.531 RESID 185 (G): 2.023 ----- ----- ----- ----- 0.605 RESID 186 (I): 3.055 -0.451 ----- ----- ----- 0.934 RESID 187 (N): 2.955 -0.529 ----- ----- ----- 0.116 RESID 188 (F): 1.452 0.231 ----- ----- ----- 0.241 RESID 189 (L): -1.533 0.095 ----- ----- ----- 0.726 RESID 191 (A): -2.853 0.265 ----- ----- ----- 0.329 RESID 192 (A): 0.467 -0.051 ----- ----- ----- 1.093 RESID 193 (T): 3.757 -0.152 ----- ----- ----- 0.222 RESID 194 (H): 0.149 -0.142 ----- ----- ----- 0.019 RESID 195 (A): -1.882 0.077 ----- ----- ----- 0.692 RESID 196 (L): -1.183 -0.203 ----- ----- ----- 0.382 RESID 197 (G): -0.252 ----- ----- ----- ----- -0.124 RESID 198 (H): 0.320 0.526 ----- ----- ----- -0.599 RESID 199 (S): 3.669 0.065 ----- ----- ----- -0.142 RESID 200 (L): -3.007 ----- ----- ----- ----- -0.200 RESID 201 (G): 1.115 ----- ----- ----- ----- 0.381 RESID 202 (M): -0.587 -0.053 ----- ----- ----- 0.662 RESID 203 (G): 0.728 ----- ----- ----- ----- 0.143 RESID 204 (H): -2.644 0.650 ----- ----- ----- -0.117 RESID 205 (S): -2.896 0.045 ----- ----- ----- -1.500 RESID 206 (S): 3.030 -1.020 ----- ----- ----- -0.340 RESID 207 (D): 2.011 ----- ----- ----- ----- 0.519 RESID 209 (N): -0.494 -0.129 ----- ----- ----- -0.221 RESID 210 (A): 2.016 -0.225 ----- ----- ----- 1.206 RESID 211 (V): 6.404 0.520 ----- ----- ----- 2.539 RESID 212 (M): 0.702 ----- ----- ----- ----- -0.188 RESID 213 (Y): 7.285 ----- ----- ----- ----- 0.489 RESID 215 (T): -9.529 -0.241 ----- ----- ----- -1.443 RESID 216 (Y): -0.831 ----- ----- ----- ----- 0.287 RESID 217 (G): 8.186 ----- ----- ----- ----- -0.118 RESID 218 (N): 5.037 -0.309 ----- ----- ----- -0.319 RESID 219 (G): 1.067 ----- ----- ----- ----- 0.117 RESID 220 (D): 2.870 ----- ----- ----- ----- 0.086 RESID 222 (Q): -7.461 ----- ----- ----- ----- -0.396 RESID 223 (N): 1.938 ----- ----- ----- ----- 0.022 RESID 225 (K): -3.101 0.234 ----- ----- ----- 0.184 RESID 226 (L): -1.310 -0.440 ----- ----- ----- -0.211 RESID 227 (S): 4.090 0.197 ----- ----- ----- 1.128 RESID 228 (Q): ----- 0.547 ----- ----- ----- ----- RESID 229 (D): ----- -0.082 ----- ----- ----- 0.393 RESID 230 (D): 1.813 -0.167 ----- ----- ----- -0.273 RESID 231 (I): -0.065 -0.033 ----- ----- ----- 0.716 RESID 232 (K): -0.511 0.034 ----- ----- ----- 0.924 RESID 233 (G): -0.190 ----- ----- ----- ----- 0.504 RESID 234 (I): 3.471 ----- ----- ----- ----- 0.761 RESID 235 (Q): 4.350 0.310 ----- ----- ----- 0.555 RESID 236 (K): 7.544 ----- ----- ----- ----- 0.318 RESID 237 (L): -1.901 -0.108 ----- ----- ----- -0.363 RESID 238 (Y): -2.647 0.073 ----- ----- ----- 0.104 RESID 239 (G): 4.234 ----- ----- ----- ----- 0.876 RESID 240 (K): -6.204 0.383 ----- ----- ----- -0.598 RESID 241 (R): -1.749 ----- ----- ----- ----- -0.988 RESID 242 (S): 20.856 ----- ----- ----- ----- 0.877 DATA CS_STAT_INFO N RMS: 3.913 ppm Count: 212 Average Difference: -0.670 +/- 3.864 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 205 Average Difference: 0.041 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 215 Average Difference: -0.105 +/- 0.632 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 120.664 1.026 RESID 3 (E): H 8.332 8.332 8.080 0.252 RESID 4 (A): N 124.526 124.526 119.842 4.684 RESID 4 (A): H 8.111 8.111 8.059 0.052 RESID 5 (G): N 108.229 108.229 103.655 4.574 RESID 5 (G): H 8.286 8.286 7.621 0.665 RESID 6 (G): N 108.867 108.867 108.147 0.720 RESID 6 (G): H 8.239 8.239 7.622 0.617 RESID 7 (M): N 119.984 119.984 121.284 -1.300 RESID 7 (M): H 8.044 8.044 7.594 0.450 RESID 8 (S): N 118.771 118.771 119.185 -0.414 RESID 8 (S): HA 4.239 4.239 4.394 -0.155 RESID 8 (S): H 8.738 8.738 8.433 0.305 RESID 9 (E): N 122.551 122.551 120.264 2.287 RESID 9 (E): HA 4.252 4.252 4.346 -0.094 RESID 9 (E): H 8.919 8.919 8.895 0.024 RESID 10 (L): N 120.638 120.638 118.710 1.928 RESID 10 (L): H 8.017 8.017 8.288 -0.271 RESID 11 (Q): N 119.889 119.889 114.946 4.943 RESID 11 (Q): HA 4.134 4.134 4.113 0.021 RESID 11 (Q): H 7.807 7.807 8.513 -0.706 RESID 12 (W): N 120.951 120.951 123.528 -2.577 RESID 12 (W): H 8.202 8.202 7.812 0.390 RESID 13 (E): N 121.870 121.870 119.732 2.138 RESID 13 (E): H 8.436 8.436 9.030 -0.594 RESID 14 (Q): N 120.646 120.646 117.862 2.784 RESID 14 (Q): HA 4.169 4.169 4.244 -0.075 RESID 14 (Q): H 8.159 8.159 7.953 0.206 RESID 15 (A): N 123.216 123.216 122.732 0.484 RESID 15 (A): HA 4.338 4.338 4.170 0.168 RESID 15 (A): H 8.355 8.355 7.659 0.696 RESID 16 (Q): N 117.766 117.766 116.920 0.846 RESID 16 (Q): HA 3.705 3.705 4.158 -0.453 RESID 16 (Q): H 8.440 8.440 8.374 0.066 RESID 17 (D): N 120.090 120.090 120.055 0.035 RESID 17 (D): HA 4.463 4.463 4.339 0.124 RESID 17 (D): H 7.899 7.899 7.634 0.265 RESID 18 (Y): N 122.296 122.296 119.842 2.454 RESID 18 (Y): H 8.264 8.264 7.492 0.772 RESID 19 (L): N 117.675 117.675 115.697 1.978 RESID 19 (L): HA 4.125 4.125 2.042 2.083 RESID 19 (L): H 8.687 8.687 7.657 1.030 RESID 20 (K): N 124.620 124.620 118.657 5.963 RESID 20 (K): HA 4.143 4.143 3.979 0.164 RESID 20 (K): H 8.790 8.790 7.527 1.263 RESID 21 (R): N 117.608 117.608 116.686 0.922 RESID 21 (R): HA 3.697 3.697 3.994 -0.297 RESID 21 (R): H 7.835 7.835 7.005 0.830 RESID 22 (F): N 112.136 112.136 115.680 -3.544 RESID 22 (F): H 8.003 8.003 7.212 0.791 RESID 23 (Y): N 116.244 116.244 114.729 1.515 RESID 23 (Y): H 7.678 7.678 7.414 0.264 RESID 24 (L): N 115.582 115.582 116.328 -0.746 RESID 24 (L): HA 4.135 4.135 4.127 0.008 RESID 24 (L): H 7.238 7.238 7.237 0.001 RESID 25 (Y): N 119.996 119.996 117.024 2.972 RESID 25 (Y): HA 4.405 4.405 4.645 -0.240 RESID 25 (Y): H 7.826 7.826 7.619 0.207 RESID 26 (D): N 129.292 129.292 122.494 6.798 RESID 26 (D): HA 4.461 4.461 5.012 -0.551 RESID 26 (D): H 8.121 8.121 8.038 0.083 RESID 28 (E): N 122.115 122.115 121.871 0.244 RESID 28 (E): HA 4.281 4.281 4.140 0.141 RESID 28 (E): H 8.262 8.262 8.098 0.164 RESID 29 (T): N 114.171 114.171 112.390 1.781 RESID 29 (T): HA 4.222 4.222 4.175 0.047 RESID 29 (T): H 7.496 7.496 8.082 -0.586 RESID 30 (K): N 123.019 123.019 121.775 1.244 RESID 30 (K): HA 4.218 4.218 4.238 -0.020 RESID 30 (K): H 8.154 8.154 7.348 0.806 RESID 32 (A): N 126.481 126.481 127.545 -1.064 RESID 32 (A): HA 4.250 4.250 4.002 0.248 RESID 32 (A): H 8.424 8.424 8.666 -0.242 RESID 33 (N): N 116.834 116.834 116.355 0.479 RESID 33 (N): HA 4.698 4.698 4.440 0.258 RESID 33 (N): H 8.312 8.312 7.846 0.466 RESID 34 (S): N 116.960 116.960 116.689 0.271 RESID 34 (S): HA 4.522 4.522 4.069 0.453 RESID 34 (S): H 8.112 8.112 7.685 0.427 RESID 35 (L): N 125.335 125.335 123.376 1.959 RESID 35 (L): HA 3.551 3.551 4.007 -0.456 RESID 35 (L): H 8.324 8.324 8.669 -0.345 RESID 36 (E): N 119.302 119.302 118.593 0.709 RESID 36 (E): HA 3.943 3.943 3.854 0.089 RESID 36 (E): H 8.239 8.239 8.075 0.164 RESID 37 (A): N 120.683 120.683 121.158 -0.475 RESID 37 (A): HA 4.047 4.047 4.090 -0.043 RESID 37 (A): H 7.898 7.898 7.292 0.606 RESID 38 (K): N 119.470 119.470 119.693 -0.223 RESID 38 (K): HA 4.333 4.333 4.023 0.310 RESID 38 (K): H 8.217 8.217 7.725 0.492 RESID 39 (L): N 122.664 122.664 119.560 3.104 RESID 39 (L): HA 3.914 3.914 4.027 -0.113 RESID 39 (L): H 8.658 8.658 8.712 -0.054 RESID 40 (K): N 118.301 118.301 118.416 -0.115 RESID 40 (K): HA 4.673 4.673 4.112 0.561 RESID 40 (K): H 8.221 8.221 7.702 0.519 RESID 41 (E): N 121.462 121.462 119.461 2.001 RESID 41 (E): HA 4.068 4.068 4.250 -0.182 RESID 41 (E): H 7.736 7.736 7.813 -0.077 RESID 42 (M): N 123.761 123.761 120.756 3.005 RESID 42 (M): HA 4.046 4.046 4.321 -0.275 RESID 42 (M): H 7.672 7.672 8.721 -1.049 RESID 43 (Q): N 120.035 120.035 118.912 1.123 RESID 43 (Q): HA 3.796 3.796 4.028 -0.232 RESID 43 (Q): H 8.904 8.904 8.553 0.351 RESID 44 (K): N 119.131 119.131 120.772 -1.641 RESID 44 (K): HA 4.052 4.052 4.132 -0.080 RESID 44 (K): H 8.511 8.511 7.841 0.670 RESID 45 (F): N 123.544 123.544 120.768 2.776 RESID 45 (F): HA 3.850 3.850 4.286 -0.436 RESID 45 (F): H 8.438 8.438 8.065 0.373 RESID 46 (F): N 112.789 112.789 116.640 -3.851 RESID 46 (F): HA 4.582 4.582 4.111 0.471 RESID 46 (F): H 8.273 8.273 8.114 0.159 RESID 47 (G): N 110.408 110.408 106.253 4.155 RESID 47 (G): H 7.922 7.922 7.683 0.239 RESID 48 (L): N 121.853 121.853 122.692 -0.839 RESID 48 (L): H 8.747 8.747 7.666 1.081 RESID 49 (P): HA 4.201 4.201 4.273 -0.072 RESID 50 (I): N 127.000 127.000 119.845 7.155 RESID 50 (I): H 8.529 8.529 7.703 0.826 RESID 51 (T): N 116.519 116.519 118.278 -1.759 RESID 51 (T): H 7.980 7.980 8.248 -0.268 RESID 52 (G): N 112.725 112.725 114.038 -1.313 RESID 52 (G): H 9.483 9.483 9.851 -0.368 RESID 53 (M): N 116.735 116.735 121.255 -4.520 RESID 53 (M): HA 4.044 4.044 4.640 -0.596 RESID 53 (M): H 7.969 7.969 7.686 0.283 RESID 54 (L): N 122.602 122.602 128.466 -5.864 RESID 54 (L): HA 3.706 3.706 4.405 -0.699 RESID 54 (L): H 7.926 7.926 8.604 -0.678 RESID 55 (N): N 115.755 115.755 119.248 -3.493 RESID 55 (N): HA 4.740 4.740 4.896 -0.156 RESID 55 (N): H 6.555 6.555 8.205 -1.650 RESID 56 (S): N 121.450 121.450 115.033 6.417 RESID 56 (S): HA 4.662 4.662 4.076 0.586 RESID 56 (S): H 8.205 8.205 8.708 -0.503 RESID 57 (R): N 123.219 123.219 122.715 0.504 RESID 57 (R): HA 4.206 4.206 4.010 0.196 RESID 57 (R): H 7.883 7.883 7.752 0.131 RESID 58 (V): N 118.843 118.843 119.852 -1.009 RESID 58 (V): HA 3.300 3.300 3.519 -0.219 RESID 58 (V): H 7.594 7.594 7.590 0.004 RESID 59 (I): N 119.212 119.212 118.513 0.699 RESID 59 (I): HA 3.469 3.469 3.446 0.023 RESID 59 (I): H 7.326 7.326 7.119 0.207 RESID 60 (E): N 119.544 119.544 120.467 -0.923 RESID 60 (E): H 7.880 7.880 7.460 0.420 RESID 61 (I): N 118.812 118.812 115.380 3.432 RESID 61 (I): HA 3.442 3.442 3.683 -0.241 RESID 61 (I): H 7.217 7.217 8.183 -0.966 RESID 62 (M): N 120.202 120.202 118.133 2.069 RESID 62 (M): HA 3.419 3.419 4.270 -0.851 RESID 62 (M): H 7.820 7.820 7.523 0.297 RESID 63 (Q): N 116.274 116.274 116.132 0.142 RESID 63 (Q): HA 4.241 4.241 3.937 0.304 RESID 63 (Q): H 7.442 7.442 7.854 -0.412 RESID 64 (K): N 121.450 121.450 122.505 -1.055 RESID 64 (K): HA 4.499 4.499 4.157 0.342 RESID 64 (K): H 7.474 7.474 7.277 0.197 RESID 66 (R): N 113.173 113.173 121.359 -8.186 RESID 66 (R): HA 4.439 4.439 4.516 -0.077 RESID 66 (R): H 8.151 8.151 7.835 0.316 RESID 67 (C): N 121.794 121.794 119.596 2.198 RESID 67 (C): HA 4.420 4.420 4.471 -0.051 RESID 67 (C): H 7.709 7.709 8.530 -0.821 RESID 68 (G): N 116.255 116.255 115.442 0.813 RESID 68 (G): H 9.707 9.707 8.484 1.223 RESID 69 (V): N 126.541 126.541 116.124 10.417 RESID 69 (V): HA 3.807 3.807 4.265 -0.458 RESID 69 (V): H 9.118 9.118 6.975 2.143 RESID 71 (D): N 119.114 119.114 123.141 -4.027 RESID 71 (D): HA 4.483 4.483 4.659 -0.176 RESID 71 (D): H 8.067 8.067 8.677 -0.610 RESID 72 (V): N 112.988 112.988 118.796 -5.808 RESID 72 (V): HA 4.281 4.281 4.249 0.032 RESID 72 (V): H 6.438 6.438 7.609 -1.171 RESID 73 (A): N 125.902 125.902 126.185 -0.283 RESID 73 (A): HA 4.267 4.267 4.137 0.130 RESID 73 (A): H 8.171 8.171 8.454 -0.283 RESID 74 (E): N 120.835 120.835 124.555 -3.720 RESID 74 (E): HA 4.083 4.083 4.514 -0.431 RESID 74 (E): H 8.385 8.385 7.807 0.578 RESID 75 (Y): N 121.820 121.820 118.634 3.186 RESID 75 (Y): HA 4.394 4.394 4.251 0.143 RESID 75 (Y): H 8.102 8.102 8.713 -0.611 RESID 76 (S): N 117.881 117.881 119.387 -1.506 RESID 76 (S): H 7.718 7.718 8.371 -0.653 RESID 77 (L): N 123.835 123.835 121.381 2.454 RESID 77 (L): HA 4.092 4.092 4.390 -0.298 RESID 77 (L): H 8.033 8.033 7.314 0.719 RESID 78 (F): N 118.893 118.893 115.359 3.534 RESID 78 (F): HA 4.845 4.845 4.931 -0.086 RESID 78 (F): H 7.822 7.822 6.955 0.867 RESID 79 (P): HA 4.331 4.331 4.348 -0.017 RESID 80 (N): N 118.184 118.184 120.814 -2.630 RESID 80 (N): HA 4.680 4.680 4.798 -0.118 RESID 80 (N): H 8.106 8.106 8.368 -0.262 RESID 81 (S): HA 4.636 4.636 4.277 0.359 RESID 83 (K): N 114.696 114.696 120.840 -6.144 RESID 83 (K): HA 4.223 4.223 4.408 -0.185 RESID 83 (K): H 7.361 7.361 7.638 -0.277 RESID 84 (W): N 122.459 122.459 120.184 2.275 RESID 84 (W): HA 4.003 4.003 4.794 -0.791 RESID 84 (W): H 8.020 8.020 8.745 -0.725 RESID 85 (T): N 113.482 113.482 117.687 -4.205 RESID 85 (T): HA 4.586 4.586 4.431 0.155 RESID 85 (T): H 8.833 8.833 8.880 -0.047 RESID 86 (S): N 117.316 117.316 116.007 1.309 RESID 86 (S): HA 4.665 4.665 4.594 0.071 RESID 86 (S): H 7.724 7.724 8.310 -0.586 RESID 87 (K): N 120.411 120.411 122.469 -2.058 RESID 87 (K): HA 4.139 4.139 4.078 0.061 RESID 87 (K): H 8.312 8.312 8.681 -0.369 RESID 88 (V): N 117.674 117.674 118.796 -1.122 RESID 88 (V): HA 4.651 4.651 4.692 -0.041 RESID 88 (V): H 7.425 7.425 7.192 0.233 RESID 89 (V): N 131.493 131.493 126.211 5.282 RESID 89 (V): HA 4.141 4.141 4.232 -0.091 RESID 89 (V): H 8.574 8.574 8.862 -0.288 RESID 90 (T): N 118.245 118.245 113.878 4.367 RESID 90 (T): HA 5.627 5.627 5.631 -0.004 RESID 90 (T): H 9.021 9.021 8.767 0.254 RESID 91 (Y): N 118.267 118.267 116.939 1.328 RESID 91 (Y): HA 5.674 5.674 5.627 0.047 RESID 91 (Y): H 8.555 8.555 8.157 0.398 RESID 92 (R): N 120.260 120.260 121.434 -1.174 RESID 92 (R): HA 4.646 4.646 5.110 -0.464 RESID 92 (R): H 8.513 8.513 8.384 0.129 RESID 93 (I): N 128.361 128.361 126.489 1.872 RESID 93 (I): HA 4.619 4.619 4.464 0.155 RESID 93 (I): H 8.878 8.878 8.928 -0.050 RESID 94 (V): N 126.374 126.374 127.814 -1.440 RESID 94 (V): HA 4.000 4.000 4.041 -0.041 RESID 94 (V): H 9.492 9.492 8.937 0.555 RESID 95 (S): N 113.303 113.303 112.472 0.831 RESID 95 (S): HA 4.705 4.705 4.789 -0.084 RESID 95 (S): H 7.431 7.431 7.613 -0.182 RESID 96 (Y): N 117.054 117.054 117.542 -0.488 RESID 96 (Y): H 8.255 8.255 7.937 0.318 RESID 98 (R): N 128.445 128.445 122.383 6.062 RESID 98 (R): HA 4.338 4.338 4.356 -0.018 RESID 98 (R): H 8.964 8.964 8.339 0.625 RESID 99 (D): N 120.412 120.412 119.682 0.730 RESID 99 (D): HA 4.335 4.335 4.530 -0.195 RESID 99 (D): H 8.695 8.695 8.351 0.344 RESID 100 (L): N 116.851 116.851 119.065 -2.214 RESID 100 (L): HA 4.933 4.933 4.843 0.090 RESID 100 (L): H 6.902 6.902 7.664 -0.762 RESID 102 (H): HA 4.167 4.167 3.986 0.181 RESID 103 (I): N 115.469 115.469 113.327 2.142 RESID 103 (I): HA 4.173 4.173 3.956 0.217 RESID 103 (I): H 8.296 8.296 8.212 0.084 RESID 104 (T): N 119.413 119.413 116.129 3.284 RESID 104 (T): HA 4.019 4.019 4.181 -0.162 RESID 104 (T): H 6.915 6.915 7.789 -0.874 RESID 105 (V): N 123.232 123.232 121.463 1.769 RESID 105 (V): HA 3.414 3.414 3.987 -0.573 RESID 105 (V): H 7.379 7.379 7.829 -0.450 RESID 106 (D): N 120.160 120.160 119.297 0.863 RESID 106 (D): H 8.615 8.615 8.227 0.388 RESID 107 (R): N 121.041 121.041 117.543 3.498 RESID 107 (R): HA 4.090 4.090 4.194 -0.104 RESID 107 (R): H 8.372 8.372 7.499 0.873 RESID 108 (L): N 121.644 121.644 120.223 1.421 RESID 108 (L): HA 4.253 4.253 4.053 0.200 RESID 108 (L): H 8.768 8.768 7.602 1.166 RESID 109 (V): N 120.347 120.347 115.665 4.682 RESID 109 (V): HA 3.371 3.371 3.574 -0.203 RESID 109 (V): H 8.762 8.762 8.350 0.412 RESID 110 (S): N 112.949 112.949 117.293 -4.344 RESID 110 (S): HA 4.270 4.270 3.982 0.288 RESID 110 (S): H 7.605 7.605 7.871 -0.266 RESID 111 (K): N 122.434 122.434 121.616 0.818 RESID 111 (K): HA 4.042 4.042 4.035 0.007 RESID 111 (K): H 8.146 8.146 7.345 0.801 RESID 112 (A): N 124.099 124.099 122.032 2.067 RESID 112 (A): HA 4.077 4.077 3.945 0.132 RESID 112 (A): H 8.270 8.270 7.818 0.452 RESID 113 (L): N 116.251 116.251 118.443 -2.192 RESID 113 (L): HA 3.722 3.722 3.742 -0.020 RESID 113 (L): H 8.019 8.019 7.583 0.436 RESID 114 (N): N 116.659 116.659 116.231 0.428 RESID 114 (N): HA 4.529 4.529 4.539 -0.010 RESID 114 (N): H 8.197 8.197 8.061 0.136 RESID 115 (M): N 122.118 122.118 119.116 3.002 RESID 115 (M): HA 4.013 4.013 4.226 -0.213 RESID 115 (M): H 7.918 7.918 7.624 0.294 RESID 116 (W): N 117.117 117.117 117.473 -0.356 RESID 116 (W): HA 4.510 4.510 4.577 -0.067 RESID 116 (W): H 6.773 6.773 7.525 -0.752 RESID 117 (G): N 104.656 104.656 106.116 -1.460 RESID 117 (G): H 9.305 9.305 8.372 0.933 RESID 118 (K): N 118.567 118.567 119.367 -0.800 RESID 118 (K): HA 4.177 4.177 4.370 -0.193 RESID 118 (K): H 7.947 7.947 7.599 0.348 RESID 119 (E): N 113.899 113.899 118.717 -4.818 RESID 119 (E): HA 4.808 4.808 4.497 0.311 RESID 119 (E): H 7.773 7.773 7.783 -0.010 RESID 120 (I): N 111.215 111.215 113.218 -2.003 RESID 120 (I): HA 5.321 5.321 4.867 0.454 RESID 120 (I): H 7.528 7.528 7.319 0.208 RESID 121 (P): HA 4.621 4.621 4.516 0.105 RESID 122 (L): N 121.481 121.481 120.565 0.916 RESID 122 (L): HA 4.292 4.292 4.311 -0.019 RESID 122 (L): H 6.815 6.815 7.947 -1.132 RESID 123 (H): N 120.769 120.769 119.438 1.331 RESID 123 (H): HA 4.592 4.592 4.804 -0.212 RESID 123 (H): H 7.709 7.709 8.789 -1.080 RESID 124 (F): N 120.530 120.530 124.802 -4.272 RESID 124 (F): HA 5.812 5.812 4.887 0.925 RESID 124 (F): H 8.306 8.306 8.986 -0.680 RESID 125 (R): N 123.891 123.891 124.783 -0.892 RESID 125 (R): HA 4.653 4.653 4.633 0.020 RESID 125 (R): H 8.408 8.408 8.966 -0.558 RESID 126 (K): N 130.178 130.178 123.245 6.933 RESID 126 (K): HA 3.361 3.361 3.693 -0.332 RESID 126 (K): H 8.468 8.468 8.225 0.243 RESID 127 (V): N 125.180 125.180 124.401 0.779 RESID 127 (V): HA 4.508 4.508 4.279 0.229 RESID 127 (V): H 8.679 8.679 8.661 0.018 RESID 128 (V): N 117.584 117.584 118.499 -0.915 RESID 128 (V): HA 4.286 4.286 4.186 0.100 RESID 128 (V): H 8.469 8.469 8.093 0.376 RESID 129 (W): N 119.805 119.805 121.829 -2.024 RESID 129 (W): HA 4.686 4.686 5.091 -0.405 RESID 129 (W): H 7.447 7.447 7.688 -0.241 RESID 130 (G): N 109.844 109.844 112.071 -2.227 RESID 130 (G): H 8.072 8.072 8.263 -0.191 RESID 131 (T): N 116.125 116.125 111.580 4.545 RESID 131 (T): HA 4.123 4.123 4.419 -0.296 RESID 131 (T): H 8.196 8.196 8.249 -0.053 RESID 132 (A): N 129.613 129.613 125.941 3.672 RESID 132 (A): HA 4.511 4.511 4.493 0.018 RESID 132 (A): H 7.919 7.919 7.999 -0.080 RESID 133 (D): N 123.004 123.004 120.724 2.280 RESID 133 (D): HA 4.442 4.442 4.482 -0.040 RESID 133 (D): H 8.248 8.248 8.466 -0.218 RESID 134 (I): N 125.478 125.478 120.578 4.900 RESID 134 (I): HA 4.093 4.093 4.451 -0.358 RESID 134 (I): H 8.804 8.804 7.503 1.301 RESID 135 (M): N 127.471 127.471 127.212 0.259 RESID 135 (M): HA 5.194 5.194 4.843 0.351 RESID 135 (M): H 7.437 7.437 8.780 -1.343 RESID 136 (I): N 125.040 125.040 126.123 -1.083 RESID 136 (I): HA 5.577 5.577 4.951 0.626 RESID 136 (I): H 9.085 9.085 8.930 0.155 RESID 137 (G): N 112.059 112.059 114.716 -2.657 RESID 137 (G): H 8.568 8.568 8.906 -0.338 RESID 138 (F): N 119.447 119.447 121.241 -1.794 RESID 138 (F): HA 5.454 5.454 5.337 0.117 RESID 138 (F): H 7.861 7.861 8.868 -1.007 RESID 139 (A): N 123.657 123.657 125.940 -2.283 RESID 139 (A): HA 4.735 4.735 4.790 -0.055 RESID 139 (A): H 8.939 8.939 8.769 0.170 RESID 140 (R): N 118.688 118.688 118.540 0.148 RESID 140 (R): HA 5.074 5.074 4.801 0.273 RESID 140 (R): H 8.563 8.563 8.593 -0.030 RESID 141 (G): N 108.964 108.964 106.732 2.232 RESID 141 (G): H 9.018 9.018 9.118 -0.100 RESID 143 (H): N 120.218 120.218 115.785 4.433 RESID 143 (H): H 8.998 8.998 8.082 0.916 RESID 145 (D): N 117.684 117.684 120.365 -2.681 RESID 145 (D): HA 4.700 4.700 4.790 -0.090 RESID 145 (D): H 7.088 7.088 7.961 -0.873 RESID 146 (S): HA 4.140 4.140 4.252 -0.112 RESID 146 (S): H 8.220 8.220 8.143 0.077 RESID 147 (Y): N 120.867 120.867 117.375 3.492 RESID 147 (Y): HA 4.788 4.788 4.235 0.553 RESID 147 (Y): H 7.459 7.459 7.925 -0.466 RESID 149 (F): N 120.630 120.630 120.058 0.572 RESID 149 (F): H 8.018 8.018 8.458 -0.440 RESID 150 (D): N 115.626 115.626 119.095 -3.469 RESID 150 (D): HA 4.843 4.843 4.279 0.564 RESID 150 (D): H 7.543 7.543 8.078 -0.535 RESID 151 (G): N 110.700 110.700 109.675 1.025 RESID 151 (G): H 9.074 9.074 7.970 1.104 RESID 152 (P): HA 4.026 4.026 4.249 -0.223 RESID 153 (G): N 118.786 118.786 113.401 5.385 RESID 153 (G): H 11.385 11.385 9.061 2.324 RESID 154 (N): N 120.613 120.613 117.978 2.635 RESID 154 (N): HA 4.198 4.198 4.369 -0.171 RESID 154 (N): H 9.225 9.225 8.598 0.627 RESID 155 (T): N 118.700 118.700 112.270 6.430 RESID 155 (T): HA 5.542 5.542 4.193 1.349 RESID 155 (T): H 9.519 9.519 8.449 1.070 RESID 156 (L): N 122.765 122.765 115.181 7.584 RESID 156 (L): HA 4.942 4.942 4.893 0.049 RESID 156 (L): H 8.500 8.500 8.067 0.433 RESID 157 (A): N 115.545 115.545 119.950 -4.405 RESID 157 (A): HA 5.007 5.007 4.950 0.057 RESID 157 (A): H 7.545 7.545 7.448 0.097 RESID 158 (H): N 111.868 111.868 117.877 -6.009 RESID 158 (H): HA 4.617 4.617 4.891 -0.274 RESID 158 (H): H 8.774 8.774 7.922 0.852 RESID 159 (A): N 118.565 118.565 125.951 -7.386 RESID 159 (A): HA 4.657 4.657 4.839 -0.182 RESID 159 (A): H 6.114 6.114 8.357 -2.243 RESID 160 (F): N 118.042 118.042 119.600 -1.558 RESID 160 (F): HA 4.481 4.481 4.857 -0.376 RESID 160 (F): H 7.897 7.897 8.087 -0.190 RESID 161 (A): N 123.548 123.548 123.068 0.480 RESID 161 (A): HA 4.483 4.483 4.572 -0.089 RESID 161 (A): H 8.089 8.089 8.289 -0.200 RESID 162 (P): HA 2.871 2.871 3.334 -0.463 RESID 163 (G): N 107.255 107.255 110.637 -3.382 RESID 163 (G): H 5.992 5.992 7.404 -1.412 RESID 165 (G): H 9.149 9.149 8.340 0.809 RESID 166 (L): HA 4.153 4.153 4.376 -0.223 RESID 167 (G): N 103.338 103.338 103.176 0.162 RESID 167 (G): H 7.774 7.774 7.418 0.356 RESID 168 (G): N 121.031 121.031 107.429 13.602 RESID 168 (G): H 7.685 7.685 8.198 -0.513 RESID 169 (D): N 123.703 123.703 123.172 0.531 RESID 169 (D): H 8.578 8.578 7.989 0.589 RESID 170 (A): N 119.569 119.569 123.508 -3.939 RESID 170 (A): HA 4.704 4.704 4.673 0.031 RESID 170 (A): H 8.371 8.371 8.803 -0.432 RESID 171 (H): N 120.286 120.286 119.972 0.314 RESID 171 (H): HA 5.730 5.730 5.133 0.597 RESID 171 (H): H 8.513 8.513 7.639 0.874 RESID 172 (F): N 120.919 120.919 122.431 -1.512 RESID 172 (F): H 8.457 8.457 8.759 -0.302 RESID 173 (D): N 123.993 123.993 120.388 3.605 RESID 173 (D): HA 3.896 3.896 5.308 -1.412 RESID 173 (D): H 7.915 7.915 8.900 -0.985 RESID 174 (E): N 132.684 132.684 127.533 5.151 RESID 174 (E): H 9.461 9.461 9.006 0.455 RESID 175 (D): N 117.313 117.313 119.330 -2.017 RESID 175 (D): HA 4.797 4.797 4.665 0.132 RESID 175 (D): H 8.756 8.756 8.048 0.708 RESID 176 (E): N 116.511 116.511 119.171 -2.660 RESID 176 (E): H 7.154 7.154 7.330 -0.176 RESID 177 (R): N 121.920 121.920 123.534 -1.614 RESID 177 (R): HA 4.625 4.625 4.283 0.342 RESID 177 (R): H 7.555 7.555 8.223 -0.668 RESID 178 (W): N 129.182 129.182 124.971 4.211 RESID 178 (W): HA 5.113 5.113 5.504 -0.391 RESID 178 (W): H 8.788 8.788 8.581 0.207 RESID 179 (T): N 112.874 112.874 113.513 -0.639 RESID 179 (T): HA 5.015 5.015 4.750 0.265 RESID 179 (T): H 8.946 8.946 9.077 -0.131 RESID 180 (D): N 121.969 121.969 122.687 -0.718 RESID 180 (D): HA 4.422 4.422 4.865 -0.443 RESID 180 (D): H 8.478 8.478 8.761 -0.283 RESID 181 (G): N 110.059 110.059 107.888 2.171 RESID 181 (G): H 8.572 8.572 8.294 0.278 RESID 182 (S): N 115.564 115.564 116.270 -0.706 RESID 182 (S): HA 4.599 4.599 4.564 0.035 RESID 182 (S): H 8.173 8.173 7.916 0.257 RESID 183 (S): N 117.066 117.066 114.974 2.092 RESID 183 (S): H 7.819 7.819 8.234 -0.415 RESID 184 (L): N 121.954 121.954 121.245 0.709 RESID 184 (L): HA 4.362 4.362 4.363 -0.001 RESID 184 (L): H 8.104 8.104 7.489 0.615 RESID 185 (G): N 108.989 108.989 106.163 2.826 RESID 185 (G): H 7.954 7.954 7.442 0.512 RESID 186 (I): N 123.084 123.084 121.406 1.678 RESID 186 (I): HA 3.779 3.779 4.250 -0.471 RESID 186 (I): H 8.878 8.878 8.155 0.723 RESID 187 (N): N 126.999 126.999 125.759 1.240 RESID 187 (N): HA 4.396 4.396 4.643 -0.247 RESID 187 (N): H 8.575 8.575 8.817 -0.242 RESID 188 (F): N 129.819 129.819 129.183 0.636 RESID 188 (F): HA 4.591 4.591 4.291 0.300 RESID 188 (F): H 9.365 9.365 8.149 1.216 RESID 189 (L): N 119.292 119.292 120.930 -1.638 RESID 189 (L): HA 3.833 3.833 3.517 0.316 RESID 189 (L): H 8.551 8.551 8.045 0.506 RESID 191 (A): N 120.347 120.347 121.291 -0.944 RESID 191 (A): HA 4.297 4.297 3.963 0.334 RESID 191 (A): H 7.973 7.973 7.729 0.244 RESID 192 (A): N 121.365 121.365 120.792 0.573 RESID 192 (A): HA 4.017 4.017 4.266 -0.249 RESID 192 (A): H 9.258 9.258 8.597 0.661 RESID 193 (T): N 117.027 117.027 115.270 1.757 RESID 193 (T): HA 3.825 3.825 3.928 -0.103 RESID 193 (T): H 8.209 8.209 8.112 0.097 RESID 194 (H): N 120.231 120.231 120.743 -0.512 RESID 194 (H): HA 4.233 4.233 4.301 -0.068 RESID 194 (H): H 7.805 7.805 7.707 0.098 RESID 195 (A): N 121.346 121.346 121.128 0.218 RESID 195 (A): HA 4.180 4.180 3.658 0.522 RESID 195 (A): H 8.693 8.693 7.416 1.277 RESID 196 (L): N 114.951 114.951 115.948 -0.997 RESID 196 (L): HA 4.158 4.158 4.272 -0.114 RESID 196 (L): H 8.714 8.714 8.067 0.647 RESID 197 (G): N 107.954 107.954 106.308 1.646 RESID 197 (G): H 7.540 7.540 7.253 0.287 RESID 198 (H): N 121.996 121.996 120.907 1.089 RESID 198 (H): HA 4.809 4.809 4.432 0.377 RESID 198 (H): H 7.205 7.205 7.375 -0.170 RESID 199 (S): N 118.570 118.570 115.515 3.055 RESID 199 (S): HA 4.448 4.448 4.535 -0.087 RESID 199 (S): H 7.886 7.886 7.821 0.065 RESID 200 (L): N 114.779 114.779 115.558 -0.779 RESID 200 (L): H 7.106 7.106 7.287 -0.181 RESID 201 (G): N 108.350 108.350 106.521 1.829 RESID 201 (G): H 8.213 8.213 7.465 0.748 RESID 202 (M): N 119.623 119.623 121.076 -1.453 RESID 202 (M): HA 4.484 4.484 4.430 0.054 RESID 202 (M): H 8.189 8.189 7.695 0.494 RESID 203 (G): N 109.770 109.770 109.995 -0.225 RESID 203 (G): H 8.413 8.413 8.409 0.004 RESID 204 (H): N 115.793 115.793 117.793 -2.000 RESID 204 (H): HA 5.374 5.374 4.750 0.624 RESID 204 (H): H 8.383 8.383 8.631 -0.248 RESID 205 (S): N 115.497 115.497 114.463 1.034 RESID 205 (S): HA 4.721 4.721 4.775 -0.054 RESID 205 (S): H 7.223 7.223 8.595 -1.372 RESID 206 (S): N 119.268 119.268 118.124 1.144 RESID 206 (S): HA 3.721 3.721 4.319 -0.598 RESID 206 (S): H 8.290 8.290 8.513 -0.223 RESID 207 (D): N 126.656 126.656 125.114 1.542 RESID 207 (D): H 8.541 8.541 7.216 1.325 RESID 209 (N): N 115.911 115.911 114.339 1.572 RESID 209 (N): HA 4.616 4.616 4.693 -0.077 RESID 209 (N): H 8.374 8.374 7.667 0.707 RESID 210 (A): N 124.929 124.929 122.557 2.372 RESID 210 (A): HA 4.154 4.154 4.856 -0.702 RESID 210 (A): H 8.182 8.182 7.822 0.360 RESID 211 (V): N 130.383 130.383 121.598 8.785 RESID 211 (V): HA 4.250 4.250 3.463 0.787 RESID 211 (V): H 11.554 11.554 8.126 3.428 RESID 212 (M): N 113.319 113.319 111.374 1.945 RESID 212 (M): H 7.741 7.741 7.165 0.576 RESID 213 (Y): N 130.006 130.006 127.277 2.729 RESID 213 (Y): H 7.899 7.899 7.699 0.200 RESID 215 (T): N 104.747 104.747 111.745 -6.998 RESID 215 (T): HA 4.404 4.404 4.308 0.096 RESID 215 (T): H 6.402 6.402 7.301 -0.899 RESID 216 (Y): N 124.699 124.699 123.806 0.893 RESID 216 (Y): H 8.341 8.341 7.938 0.403 RESID 217 (G): N 116.288 116.288 107.194 9.094 RESID 217 (G): H 7.685 7.685 8.287 -0.602 RESID 218 (N): N 119.920 119.920 118.007 1.913 RESID 218 (N): HA 4.620 4.620 4.785 -0.165 RESID 218 (N): H 8.221 8.221 8.482 -0.261 RESID 219 (G): N 109.601 109.601 107.599 2.002 RESID 219 (G): H 8.072 8.072 7.841 0.231 RESID 220 (D): N 123.006 123.006 117.886 5.120 RESID 220 (D): H 8.280 8.280 7.851 0.429 RESID 222 (Q): N 116.642 116.642 119.150 -2.508 RESID 222 (Q): H 8.215 8.215 8.579 -0.364 RESID 223 (N): N 118.361 118.361 117.199 1.162 RESID 223 (N): H 7.970 7.970 7.994 -0.024 RESID 225 (K): N 122.215 122.215 121.992 0.223 RESID 225 (K): HA 4.416 4.416 4.729 -0.313 RESID 225 (K): H 7.656 7.656 9.110 -1.454 RESID 226 (L): N 119.165 119.165 120.819 -1.654 RESID 226 (L): HA 4.088 4.088 4.724 -0.636 RESID 226 (L): H 7.984 7.984 8.450 -0.466 RESID 227 (S): N 120.520 120.520 116.776 3.744 RESID 227 (S): HA 4.676 4.676 4.683 -0.007 RESID 227 (S): H 9.646 9.646 8.605 1.041 RESID 228 (Q): HA 4.674 4.674 4.073 0.601 RESID 229 (D): HA 4.374 4.374 4.407 -0.033 RESID 229 (D): H 8.113 8.113 8.115 -0.002 RESID 230 (D): N 119.878 119.878 119.124 0.754 RESID 230 (D): HA 4.338 4.338 4.552 -0.214 RESID 230 (D): H 7.397 7.397 7.753 -0.356 RESID 231 (I): N 120.389 120.389 120.810 -0.421 RESID 231 (I): HA 3.655 3.655 3.710 -0.055 RESID 231 (I): H 8.100 8.100 7.674 0.426 RESID 232 (K): N 119.084 119.084 120.247 -1.163 RESID 232 (K): HA 4.095 4.095 4.078 0.017 RESID 232 (K): H 8.581 8.581 8.236 0.345 RESID 233 (G): N 106.424 106.424 106.760 -0.336 RESID 233 (G): H 8.061 8.061 7.672 0.389 RESID 234 (I): N 125.166 125.166 122.497 2.669 RESID 234 (I): H 8.517 8.517 7.503 1.014 RESID 235 (Q): N 122.969 122.969 120.747 2.222 RESID 235 (Q): HA 4.381 4.381 4.142 0.239 RESID 235 (Q): H 8.291 8.291 8.690 -0.399 RESID 236 (K): N 123.770 123.770 116.446 7.324 RESID 236 (K): H 8.035 8.035 7.603 0.432 RESID 237 (L): N 116.854 116.854 118.464 -1.610 RESID 237 (L): HA 3.959 3.959 4.056 -0.097 RESID 237 (L): H 6.886 6.886 7.321 -0.435 RESID 238 (Y): N 112.132 112.132 116.751 -4.619 RESID 238 (Y): HA 4.626 4.626 4.506 0.120 RESID 238 (Y): H 7.459 7.459 7.528 -0.069 RESID 239 (G): N 110.898 110.898 106.526 4.372 RESID 239 (G): H 8.442 8.442 8.066 0.376 RESID 240 (K): N 114.400 114.400 121.247 -6.847 RESID 240 (K): HA 4.804 4.804 4.561 0.243 RESID 240 (K): H 7.865 7.865 8.224 -0.359 RESID 241 (R): N 123.851 123.851 123.719 0.132 RESID 241 (R): H 7.760 7.760 8.598 -0.838 RESID 242 (S): N 135.647 135.647 119.512 16.135 RESID 242 (S): H 9.158 9.158 8.448 0.710 N HA C CA CB H RESID 4 (A): 4.684 ----- ----- ----- ----- 0.052 RESID 5 (G): 4.574 ----- ----- ----- ----- 0.665 RESID 6 (G): 0.720 ----- ----- ----- ----- 0.617 RESID 7 (M): -1.300 ----- ----- ----- ----- 0.450 RESID 8 (S): -0.414 -0.155 ----- ----- ----- 0.305 RESID 9 (E): 2.287 -0.094 ----- ----- ----- 0.024 RESID 10 (L): 1.928 ----- ----- ----- ----- -0.271 RESID 11 (Q): 4.943 0.021 ----- ----- ----- -0.706 RESID 12 (W): -2.577 ----- ----- ----- ----- 0.390 RESID 13 (E): 2.138 ----- ----- ----- ----- -0.594 RESID 14 (Q): 2.784 -0.075 ----- ----- ----- 0.206 RESID 15 (A): 0.484 0.168 ----- ----- ----- 0.696 RESID 16 (Q): 0.846 -0.453 ----- ----- ----- 0.066 RESID 17 (D): 0.035 0.124 ----- ----- ----- 0.265 RESID 18 (Y): 2.454 ----- ----- ----- ----- 0.772 RESID 19 (L): 1.978 2.083 ----- ----- ----- 1.030 RESID 20 (K): 5.963 0.164 ----- ----- ----- 1.263 RESID 21 (R): 0.922 -0.297 ----- ----- ----- 0.830 RESID 22 (F): -3.544 ----- ----- ----- ----- 0.791 RESID 23 (Y): 1.515 ----- ----- ----- ----- 0.264 RESID 24 (L): -0.746 0.008 ----- ----- ----- 0.001 RESID 25 (Y): 2.972 -0.240 ----- ----- ----- 0.207 RESID 26 (D): 6.798 -0.551 ----- ----- ----- 0.083 RESID 28 (E): 0.244 0.141 ----- ----- ----- 0.164 RESID 29 (T): 1.781 0.047 ----- ----- ----- -0.586 RESID 30 (K): 1.244 -0.020 ----- ----- ----- 0.806 RESID 32 (A): -1.064 0.248 ----- ----- ----- -0.242 RESID 33 (N): 0.479 0.258 ----- ----- ----- 0.466 RESID 34 (S): 0.271 0.453 ----- ----- ----- 0.427 RESID 35 (L): 1.959 -0.456 ----- ----- ----- -0.345 RESID 36 (E): 0.709 0.089 ----- ----- ----- 0.164 RESID 37 (A): -0.475 -0.043 ----- ----- ----- 0.606 RESID 38 (K): -0.223 0.310 ----- ----- ----- 0.492 RESID 39 (L): 3.104 -0.113 ----- ----- ----- -0.054 RESID 40 (K): -0.115 0.561 ----- ----- ----- 0.519 RESID 41 (E): 2.001 -0.182 ----- ----- ----- -0.077 RESID 42 (M): 3.005 -0.275 ----- ----- ----- -1.049 RESID 43 (Q): 1.123 -0.232 ----- ----- ----- 0.351 RESID 44 (K): -1.641 -0.080 ----- ----- ----- 0.670 RESID 45 (F): 2.776 -0.436 ----- ----- ----- 0.373 RESID 46 (F): -3.851 0.471 ----- ----- ----- 0.159 RESID 47 (G): 4.155 ----- ----- ----- ----- 0.239 RESID 48 (L): -0.839 ----- ----- ----- ----- 1.081 RESID 49 (P): ----- -0.072 ----- ----- ----- ----- RESID 50 (I): 7.155 ----- ----- ----- ----- 0.826 RESID 51 (T): -1.759 ----- ----- ----- ----- -0.268 RESID 52 (G): -1.313 ----- ----- ----- ----- -0.368 RESID 53 (M): -4.520 -0.596 ----- ----- ----- 0.283 RESID 54 (L): -5.864 -0.699 ----- ----- ----- -0.678 RESID 55 (N): -3.493 -0.156 ----- ----- ----- -1.650 RESID 56 (S): 6.417 0.586 ----- ----- ----- -0.503 RESID 57 (R): 0.504 0.196 ----- ----- ----- 0.131 RESID 58 (V): -1.009 -0.219 ----- ----- ----- 0.004 RESID 59 (I): 0.699 0.023 ----- ----- ----- 0.207 RESID 60 (E): -0.923 ----- ----- ----- ----- 0.420 RESID 61 (I): 3.432 -0.241 ----- ----- ----- -0.966 RESID 62 (M): 2.069 -0.851 ----- ----- ----- 0.297 RESID 63 (Q): 0.142 0.304 ----- ----- ----- -0.412 RESID 64 (K): -1.055 0.342 ----- ----- ----- 0.197 RESID 66 (R): -8.186 -0.077 ----- ----- ----- 0.316 RESID 67 (C): 2.198 -0.051 ----- ----- ----- -0.821 RESID 68 (G): 0.813 ----- ----- ----- ----- 1.223 RESID 69 (V): 10.417 -0.458 ----- ----- ----- 2.143 RESID 71 (D): -4.027 -0.176 ----- ----- ----- -0.610 RESID 72 (V): -5.808 0.032 ----- ----- ----- -1.171 RESID 73 (A): -0.283 0.130 ----- ----- ----- -0.283 RESID 74 (E): -3.720 -0.431 ----- ----- ----- 0.578 RESID 75 (Y): 3.186 0.143 ----- ----- ----- -0.611 RESID 76 (S): -1.506 ----- ----- ----- ----- -0.653 RESID 77 (L): 2.454 -0.298 ----- ----- ----- 0.719 RESID 78 (F): 3.534 -0.086 ----- ----- ----- 0.867 RESID 79 (P): ----- -0.017 ----- ----- ----- ----- RESID 80 (N): -2.630 -0.118 ----- ----- ----- -0.262 RESID 81 (S): ----- 0.359 ----- ----- ----- ----- RESID 83 (K): -6.144 -0.185 ----- ----- ----- -0.277 RESID 84 (W): 2.275 -0.791 ----- ----- ----- -0.725 RESID 85 (T): -4.205 0.155 ----- ----- ----- -0.047 RESID 86 (S): 1.309 0.071 ----- ----- ----- -0.586 RESID 87 (K): -2.058 0.061 ----- ----- ----- -0.369 RESID 88 (V): -1.122 -0.041 ----- ----- ----- 0.233 RESID 89 (V): 5.282 -0.091 ----- ----- ----- -0.288 RESID 90 (T): 4.367 -0.004 ----- ----- ----- 0.254 RESID 91 (Y): 1.328 0.047 ----- ----- ----- 0.398 RESID 92 (R): -1.174 -0.464 ----- ----- ----- 0.129 RESID 93 (I): 1.872 0.155 ----- ----- ----- -0.050 RESID 94 (V): -1.440 -0.041 ----- ----- ----- 0.555 RESID 95 (S): 0.831 -0.084 ----- ----- ----- -0.182 RESID 96 (Y): -0.488 ----- ----- ----- ----- 0.318 RESID 98 (R): 6.062 -0.018 ----- ----- ----- 0.625 RESID 99 (D): 0.730 -0.195 ----- ----- ----- 0.344 RESID 100 (L): -2.214 0.090 ----- ----- ----- -0.762 RESID 102 (H): ----- 0.181 ----- ----- ----- ----- RESID 103 (I): 2.142 0.217 ----- ----- ----- 0.084 RESID 104 (T): 3.284 -0.162 ----- ----- ----- -0.874 RESID 105 (V): 1.769 -0.573 ----- ----- ----- -0.450 RESID 106 (D): 0.863 ----- ----- ----- ----- 0.388 RESID 107 (R): 3.498 -0.104 ----- ----- ----- 0.873 RESID 108 (L): 1.421 0.200 ----- ----- ----- 1.166 RESID 109 (V): 4.682 -0.203 ----- ----- ----- 0.412 RESID 110 (S): -4.344 0.288 ----- ----- ----- -0.266 RESID 111 (K): 0.818 0.007 ----- ----- ----- 0.801 RESID 112 (A): 2.067 0.132 ----- ----- ----- 0.452 RESID 113 (L): -2.192 -0.020 ----- ----- ----- 0.436 RESID 114 (N): 0.428 -0.010 ----- ----- ----- 0.136 RESID 115 (M): 3.002 -0.213 ----- ----- ----- 0.294 RESID 116 (W): -0.356 -0.067 ----- ----- ----- -0.752 RESID 117 (G): -1.460 ----- ----- ----- ----- 0.933 RESID 118 (K): -0.800 -0.193 ----- ----- ----- 0.348 RESID 119 (E): -4.818 0.311 ----- ----- ----- -0.010 RESID 120 (I): -2.003 0.454 ----- ----- ----- 0.208 RESID 121 (P): ----- 0.105 ----- ----- ----- ----- RESID 122 (L): 0.916 -0.019 ----- ----- ----- -1.132 RESID 123 (H): 1.331 -0.212 ----- ----- ----- -1.080 RESID 124 (F): -4.272 0.925 ----- ----- ----- -0.680 RESID 125 (R): -0.892 0.020 ----- ----- ----- -0.558 RESID 126 (K): 6.933 -0.332 ----- ----- ----- 0.243 RESID 127 (V): 0.779 0.229 ----- ----- ----- 0.018 RESID 128 (V): -0.915 0.100 ----- ----- ----- 0.376 RESID 129 (W): -2.024 -0.405 ----- ----- ----- -0.241 RESID 130 (G): -2.227 ----- ----- ----- ----- -0.191 RESID 131 (T): 4.545 -0.296 ----- ----- ----- -0.053 RESID 132 (A): 3.672 0.018 ----- ----- ----- -0.080 RESID 133 (D): 2.280 -0.040 ----- ----- ----- -0.218 RESID 134 (I): 4.900 -0.358 ----- ----- ----- 1.301 RESID 135 (M): 0.259 0.351 ----- ----- ----- -1.343 RESID 136 (I): -1.083 0.626 ----- ----- ----- 0.155 RESID 137 (G): -2.657 ----- ----- ----- ----- -0.338 RESID 138 (F): -1.794 0.117 ----- ----- ----- -1.007 RESID 139 (A): -2.283 -0.055 ----- ----- ----- 0.170 RESID 140 (R): 0.148 0.273 ----- ----- ----- -0.030 RESID 141 (G): 2.232 ----- ----- ----- ----- -0.100 RESID 143 (H): 4.433 ----- ----- ----- ----- 0.916 RESID 145 (D): -2.681 -0.090 ----- ----- ----- -0.873 RESID 146 (S): ----- -0.112 ----- ----- ----- 0.077 RESID 147 (Y): 3.492 0.553 ----- ----- ----- -0.466 RESID 149 (F): 0.572 ----- ----- ----- ----- -0.440 RESID 150 (D): -3.469 0.564 ----- ----- ----- -0.535 RESID 151 (G): 1.025 ----- ----- ----- ----- 1.104 RESID 152 (P): ----- -0.223 ----- ----- ----- ----- RESID 153 (G): 5.385 ----- ----- ----- ----- 2.324 RESID 154 (N): 2.635 -0.171 ----- ----- ----- 0.627 RESID 155 (T): 6.430 1.349 ----- ----- ----- 1.070 RESID 156 (L): 7.584 0.049 ----- ----- ----- 0.433 RESID 157 (A): -4.405 0.057 ----- ----- ----- 0.097 RESID 158 (H): -6.009 -0.274 ----- ----- ----- 0.852 RESID 159 (A): -7.386 -0.182 ----- ----- ----- -2.243 RESID 160 (F): -1.558 -0.376 ----- ----- ----- -0.190 RESID 161 (A): 0.480 -0.089 ----- ----- ----- -0.200 RESID 162 (P): ----- -0.463 ----- ----- ----- ----- RESID 163 (G): -3.382 ----- ----- ----- ----- -1.412 RESID 165 (G): ----- ----- ----- ----- ----- 0.809 RESID 166 (L): ----- -0.223 ----- ----- ----- ----- RESID 167 (G): 0.162 ----- ----- ----- ----- 0.356 RESID 168 (G): 13.602 ----- ----- ----- ----- -0.513 RESID 169 (D): 0.531 ----- ----- ----- ----- 0.589 RESID 170 (A): -3.939 0.031 ----- ----- ----- -0.432 RESID 171 (H): 0.314 0.597 ----- ----- ----- 0.874 RESID 172 (F): -1.512 ----- ----- ----- ----- -0.302 RESID 173 (D): 3.605 -1.412 ----- ----- ----- -0.985 RESID 174 (E): 5.151 ----- ----- ----- ----- 0.455 RESID 175 (D): -2.017 0.132 ----- ----- ----- 0.708 RESID 176 (E): -2.660 ----- ----- ----- ----- -0.176 RESID 177 (R): -1.614 0.342 ----- ----- ----- -0.668 RESID 178 (W): 4.211 -0.391 ----- ----- ----- 0.207 RESID 179 (T): -0.639 0.265 ----- ----- ----- -0.131 RESID 180 (D): -0.718 -0.443 ----- ----- ----- -0.283 RESID 181 (G): 2.171 ----- ----- ----- ----- 0.278 RESID 182 (S): -0.706 0.035 ----- ----- ----- 0.257 RESID 183 (S): 2.092 ----- ----- ----- ----- -0.415 RESID 184 (L): 0.709 -0.001 ----- ----- ----- 0.615 RESID 185 (G): 2.826 ----- ----- ----- ----- 0.512 RESID 186 (I): 1.678 -0.471 ----- ----- ----- 0.723 RESID 187 (N): 1.240 -0.247 ----- ----- ----- -0.242 RESID 188 (F): 0.636 0.300 ----- ----- ----- 1.216 RESID 189 (L): -1.638 0.316 ----- ----- ----- 0.506 RESID 191 (A): -0.944 0.334 ----- ----- ----- 0.244 RESID 192 (A): 0.573 -0.249 ----- ----- ----- 0.661 RESID 193 (T): 1.757 -0.103 ----- ----- ----- 0.097 RESID 194 (H): -0.512 -0.068 ----- ----- ----- 0.098 RESID 195 (A): 0.218 0.522 ----- ----- ----- 1.277 RESID 196 (L): -0.997 -0.114 ----- ----- ----- 0.647 RESID 197 (G): 1.646 ----- ----- ----- ----- 0.287 RESID 198 (H): 1.089 0.377 ----- ----- ----- -0.170 RESID 199 (S): 3.055 -0.087 ----- ----- ----- 0.065 RESID 200 (L): -0.779 ----- ----- ----- ----- -0.181 RESID 201 (G): 1.829 ----- ----- ----- ----- 0.748 RESID 202 (M): -1.453 0.054 ----- ----- ----- 0.494 RESID 203 (G): -0.225 ----- ----- ----- ----- 0.004 RESID 204 (H): -2.000 0.624 ----- ----- ----- -0.248 RESID 205 (S): 1.034 -0.054 ----- ----- ----- -1.372 RESID 206 (S): 1.144 -0.598 ----- ----- ----- -0.223 RESID 207 (D): 1.542 ----- ----- ----- ----- 1.325 RESID 209 (N): 1.572 -0.077 ----- ----- ----- 0.707 RESID 210 (A): 2.372 -0.702 ----- ----- ----- 0.360 RESID 211 (V): 8.785 0.787 ----- ----- ----- 3.428 RESID 212 (M): 1.945 ----- ----- ----- ----- 0.576 RESID 213 (Y): 2.729 ----- ----- ----- ----- 0.200 RESID 215 (T): -6.998 0.096 ----- ----- ----- -0.899 RESID 216 (Y): 0.893 ----- ----- ----- ----- 0.403 RESID 217 (G): 9.094 ----- ----- ----- ----- -0.602 RESID 218 (N): 1.913 -0.165 ----- ----- ----- -0.261 RESID 219 (G): 2.002 ----- ----- ----- ----- 0.231 RESID 220 (D): 5.120 ----- ----- ----- ----- 0.429 RESID 222 (Q): -2.508 ----- ----- ----- ----- -0.364 RESID 223 (N): 1.162 ----- ----- ----- ----- -0.024 RESID 225 (K): 0.223 -0.313 ----- ----- ----- -1.454 RESID 226 (L): -1.654 -0.636 ----- ----- ----- -0.466 RESID 227 (S): 3.744 -0.007 ----- ----- ----- 1.041 RESID 228 (Q): ----- 0.601 ----- ----- ----- ----- RESID 229 (D): ----- -0.033 ----- ----- ----- -0.002 RESID 230 (D): 0.754 -0.214 ----- ----- ----- -0.356 RESID 231 (I): -0.421 -0.055 ----- ----- ----- 0.426 RESID 232 (K): -1.163 0.017 ----- ----- ----- 0.345 RESID 233 (G): -0.336 ----- ----- ----- ----- 0.389 RESID 234 (I): 2.669 ----- ----- ----- ----- 1.014 RESID 235 (Q): 2.222 0.239 ----- ----- ----- -0.399 RESID 236 (K): 7.324 ----- ----- ----- ----- 0.432 RESID 237 (L): -1.610 -0.097 ----- ----- ----- -0.435 RESID 238 (Y): -4.619 0.120 ----- ----- ----- -0.069 RESID 239 (G): 4.372 ----- ----- ----- ----- 0.376 RESID 240 (K): -6.847 0.243 ----- ----- ----- -0.359 RESID 241 (R): 0.132 ----- ----- ----- ----- -0.838 RESID 242 (S): 16.135 ----- ----- ----- ----- 0.710 DATA CS_STAT_INFO N RMS: 3.480 ppm Count: 212 Average Difference: -0.744 +/- 3.408 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 205 Average Difference: 0.017 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 215 Average Difference: -0.108 +/- 0.685 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 121.450 0.240 RESID 3 (E): H 8.332 8.332 8.304 0.028 RESID 4 (A): N 124.526 124.526 121.561 2.965 RESID 4 (A): H 8.111 8.111 8.317 -0.206 RESID 5 (G): N 108.229 108.229 107.087 1.142 RESID 5 (G): H 8.286 8.286 8.439 -0.153 RESID 6 (G): N 108.867 108.867 108.333 0.534 RESID 6 (G): H 8.239 8.239 7.623 0.616 RESID 7 (M): N 119.984 119.984 120.533 -0.549 RESID 7 (M): H 8.044 8.044 7.433 0.611 RESID 8 (S): N 118.771 118.771 116.696 2.075 RESID 8 (S): HA 4.239 4.239 4.390 -0.151 RESID 8 (S): H 8.738 8.738 8.308 0.430 RESID 9 (E): N 122.551 122.551 121.535 1.016 RESID 9 (E): HA 4.252 4.252 4.314 -0.062 RESID 9 (E): H 8.919 8.919 9.053 -0.134 RESID 10 (L): N 120.638 120.638 118.913 1.725 RESID 10 (L): H 8.017 8.017 8.052 -0.035 RESID 11 (Q): N 119.889 119.889 119.812 0.077 RESID 11 (Q): HA 4.134 4.134 4.049 0.085 RESID 11 (Q): H 7.807 7.807 7.925 -0.118 RESID 12 (W): N 120.951 120.951 120.338 0.613 RESID 12 (W): H 8.202 8.202 8.260 -0.058 RESID 13 (E): N 121.870 121.870 118.228 3.642 RESID 13 (E): H 8.436 8.436 7.828 0.608 RESID 14 (Q): N 120.646 120.646 118.602 2.044 RESID 14 (Q): HA 4.169 4.169 4.231 -0.062 RESID 14 (Q): H 8.159 8.159 7.847 0.312 RESID 15 (A): N 123.216 123.216 122.884 0.332 RESID 15 (A): HA 4.338 4.338 4.246 0.092 RESID 15 (A): H 8.355 8.355 7.859 0.496 RESID 16 (Q): N 117.766 117.766 117.215 0.551 RESID 16 (Q): HA 3.705 3.705 4.102 -0.397 RESID 16 (Q): H 8.440 8.440 8.270 0.170 RESID 17 (D): N 120.090 120.090 118.753 1.337 RESID 17 (D): HA 4.463 4.463 4.452 0.011 RESID 17 (D): H 7.899 7.899 7.798 0.101 RESID 18 (Y): N 122.296 122.296 119.555 2.741 RESID 18 (Y): H 8.264 8.264 7.361 0.903 RESID 19 (L): N 117.675 117.675 118.322 -0.647 RESID 19 (L): HA 4.125 4.125 3.160 0.965 RESID 19 (L): H 8.687 8.687 8.315 0.372 RESID 20 (K): N 124.620 124.620 114.744 9.876 RESID 20 (K): HA 4.143 4.143 4.349 -0.206 RESID 20 (K): H 8.790 8.790 7.301 1.489 RESID 21 (R): N 117.608 117.608 119.178 -1.570 RESID 21 (R): HA 3.697 3.697 3.972 -0.275 RESID 21 (R): H 7.835 7.835 7.161 0.674 RESID 22 (F): N 112.136 112.136 116.916 -4.780 RESID 22 (F): H 8.003 8.003 7.192 0.811 RESID 23 (Y): N 116.244 116.244 116.415 -0.171 RESID 23 (Y): H 7.678 7.678 7.734 -0.056 RESID 24 (L): N 115.582 115.582 119.688 -4.106 RESID 24 (L): HA 4.135 4.135 3.990 0.145 RESID 24 (L): H 7.238 7.238 7.778 -0.540 RESID 25 (Y): N 119.996 119.996 118.764 1.232 RESID 25 (Y): HA 4.405 4.405 4.670 -0.265 RESID 25 (Y): H 7.826 7.826 7.851 -0.025 RESID 26 (D): N 129.292 129.292 124.571 4.721 RESID 26 (D): HA 4.461 4.461 4.646 -0.185 RESID 26 (D): H 8.121 8.121 8.014 0.107 RESID 28 (E): N 122.115 122.115 120.633 1.482 RESID 28 (E): HA 4.281 4.281 4.414 -0.133 RESID 28 (E): H 8.262 8.262 7.825 0.437 RESID 29 (T): N 114.171 114.171 115.924 -1.753 RESID 29 (T): HA 4.222 4.222 4.093 0.129 RESID 29 (T): H 7.496 7.496 8.083 -0.587 RESID 30 (K): N 123.019 123.019 122.415 0.604 RESID 30 (K): HA 4.218 4.218 4.251 -0.033 RESID 30 (K): H 8.154 8.154 7.423 0.731 RESID 32 (A): N 126.481 126.481 127.362 -0.881 RESID 32 (A): HA 4.250 4.250 3.933 0.317 RESID 32 (A): H 8.424 8.424 8.675 -0.251 RESID 33 (N): N 116.834 116.834 116.347 0.487 RESID 33 (N): HA 4.698 4.698 4.587 0.111 RESID 33 (N): H 8.312 8.312 8.389 -0.077 RESID 34 (S): N 116.960 116.960 115.836 1.124 RESID 34 (S): HA 4.522 4.522 4.330 0.192 RESID 34 (S): H 8.112 8.112 8.277 -0.165 RESID 35 (L): N 125.335 125.335 124.141 1.194 RESID 35 (L): HA 3.551 3.551 4.301 -0.750 RESID 35 (L): H 8.324 8.324 8.419 -0.095 RESID 36 (E): N 119.302 119.302 119.711 -0.409 RESID 36 (E): HA 3.943 3.943 3.875 0.068 RESID 36 (E): H 8.239 8.239 8.678 -0.439 RESID 37 (A): N 120.683 120.683 120.976 -0.293 RESID 37 (A): HA 4.047 4.047 4.240 -0.193 RESID 37 (A): H 7.898 7.898 7.541 0.357 RESID 38 (K): N 119.470 119.470 120.317 -0.847 RESID 38 (K): HA 4.333 4.333 4.075 0.258 RESID 38 (K): H 8.217 8.217 8.019 0.198 RESID 39 (L): N 122.664 122.664 119.917 2.747 RESID 39 (L): HA 3.914 3.914 3.986 -0.072 RESID 39 (L): H 8.658 8.658 8.420 0.238 RESID 40 (K): N 118.301 118.301 118.544 -0.243 RESID 40 (K): HA 4.673 4.673 4.062 0.611 RESID 40 (K): H 8.221 8.221 7.558 0.663 RESID 41 (E): N 121.462 121.462 120.082 1.380 RESID 41 (E): HA 4.068 4.068 4.257 -0.189 RESID 41 (E): H 7.736 7.736 8.479 -0.743 RESID 42 (M): N 123.761 123.761 120.492 3.269 RESID 42 (M): HA 4.046 4.046 4.415 -0.369 RESID 42 (M): H 7.672 7.672 8.486 -0.814 RESID 43 (Q): N 120.035 120.035 118.225 1.810 RESID 43 (Q): HA 3.796 3.796 4.016 -0.220 RESID 43 (Q): H 8.904 8.904 8.544 0.360 RESID 44 (K): N 119.131 119.131 119.874 -0.743 RESID 44 (K): HA 4.052 4.052 4.277 -0.225 RESID 44 (K): H 8.511 8.511 7.773 0.738 RESID 45 (F): N 123.544 123.544 121.310 2.234 RESID 45 (F): HA 3.850 3.850 4.316 -0.466 RESID 45 (F): H 8.438 8.438 8.242 0.196 RESID 46 (F): N 112.789 112.789 115.539 -2.750 RESID 46 (F): HA 4.582 4.582 4.233 0.349 RESID 46 (F): H 8.273 8.273 8.442 -0.169 RESID 47 (G): N 110.408 110.408 106.895 3.513 RESID 47 (G): H 7.922 7.922 7.638 0.284 RESID 48 (L): N 121.853 121.853 122.768 -0.915 RESID 48 (L): H 8.747 8.747 8.239 0.508 RESID 49 (P): HA 4.201 4.201 4.600 -0.399 RESID 50 (I): N 127.000 127.000 119.336 7.664 RESID 50 (I): H 8.529 8.529 7.587 0.942 RESID 51 (T): N 116.519 116.519 116.195 0.324 RESID 51 (T): H 7.980 7.980 8.270 -0.290 RESID 52 (G): N 112.725 112.725 115.718 -2.993 RESID 52 (G): H 9.483 9.483 9.439 0.044 RESID 53 (M): N 116.735 116.735 120.225 -3.490 RESID 53 (M): HA 4.044 4.044 4.591 -0.547 RESID 53 (M): H 7.969 7.969 8.193 -0.224 RESID 54 (L): N 122.602 122.602 127.805 -5.203 RESID 54 (L): HA 3.706 3.706 4.599 -0.893 RESID 54 (L): H 7.926 7.926 8.365 -0.439 RESID 55 (N): N 115.755 115.755 120.524 -4.769 RESID 55 (N): HA 4.740 4.740 5.047 -0.307 RESID 55 (N): H 6.555 6.555 8.137 -1.582 RESID 56 (S): N 121.450 121.450 122.022 -0.572 RESID 56 (S): HA 4.662 4.662 3.732 0.930 RESID 56 (S): H 8.205 8.205 9.129 -0.924 RESID 57 (R): N 123.219 123.219 122.832 0.387 RESID 57 (R): HA 4.206 4.206 4.032 0.174 RESID 57 (R): H 7.883 7.883 8.192 -0.309 RESID 58 (V): N 118.843 118.843 118.247 0.596 RESID 58 (V): HA 3.300 3.300 3.666 -0.366 RESID 58 (V): H 7.594 7.594 8.212 -0.618 RESID 59 (I): N 119.212 119.212 118.740 0.472 RESID 59 (I): HA 3.469 3.469 3.584 -0.115 RESID 59 (I): H 7.326 7.326 6.861 0.465 RESID 60 (E): N 119.544 119.544 120.515 -0.971 RESID 60 (E): H 7.880 7.880 7.528 0.352 RESID 61 (I): N 118.812 118.812 114.270 4.542 RESID 61 (I): HA 3.442 3.442 3.564 -0.122 RESID 61 (I): H 7.217 7.217 7.610 -0.393 RESID 62 (M): N 120.202 120.202 117.240 2.962 RESID 62 (M): HA 3.419 3.419 4.193 -0.774 RESID 62 (M): H 7.820 7.820 7.244 0.576 RESID 63 (Q): N 116.274 116.274 114.111 2.163 RESID 63 (Q): HA 4.241 4.241 4.616 -0.375 RESID 63 (Q): H 7.442 7.442 7.420 0.022 RESID 64 (K): N 121.450 121.450 122.859 -1.409 RESID 64 (K): HA 4.499 4.499 4.298 0.201 RESID 64 (K): H 7.474 7.474 7.225 0.249 RESID 66 (R): N 113.173 113.173 119.935 -6.762 RESID 66 (R): HA 4.439 4.439 4.340 0.099 RESID 66 (R): H 8.151 8.151 7.771 0.380 RESID 67 (C): N 121.794 121.794 118.329 3.465 RESID 67 (C): HA 4.420 4.420 4.692 -0.272 RESID 67 (C): H 7.709 7.709 8.235 -0.526 RESID 68 (G): N 116.255 116.255 112.912 3.343 RESID 68 (G): H 9.707 9.707 8.509 1.198 RESID 69 (V): N 126.541 126.541 114.011 12.530 RESID 69 (V): HA 3.807 3.807 4.473 -0.666 RESID 69 (V): H 9.118 9.118 6.901 2.217 RESID 71 (D): N 119.114 119.114 126.025 -6.911 RESID 71 (D): HA 4.483 4.483 4.691 -0.208 RESID 71 (D): H 8.067 8.067 8.229 -0.162 RESID 72 (V): N 112.988 112.988 118.113 -5.125 RESID 72 (V): HA 4.281 4.281 4.250 0.031 RESID 72 (V): H 6.438 6.438 7.146 -0.708 RESID 73 (A): N 125.902 125.902 125.034 0.868 RESID 73 (A): HA 4.267 4.267 4.431 -0.164 RESID 73 (A): H 8.171 8.171 8.428 -0.257 RESID 74 (E): N 120.835 120.835 124.404 -3.569 RESID 74 (E): HA 4.083 4.083 4.516 -0.433 RESID 74 (E): H 8.385 8.385 7.730 0.655 RESID 75 (Y): N 121.820 121.820 119.246 2.574 RESID 75 (Y): HA 4.394 4.394 4.060 0.334 RESID 75 (Y): H 8.102 8.102 8.753 -0.651 RESID 76 (S): N 117.881 117.881 117.316 0.565 RESID 76 (S): H 7.718 7.718 8.709 -0.991 RESID 77 (L): N 123.835 123.835 121.708 2.127 RESID 77 (L): HA 4.092 4.092 4.471 -0.379 RESID 77 (L): H 8.033 8.033 7.916 0.117 RESID 78 (F): N 118.893 118.893 121.693 -2.800 RESID 78 (F): HA 4.845 4.845 4.962 -0.117 RESID 78 (F): H 7.822 7.822 8.259 -0.437 RESID 79 (P): HA 4.331 4.331 4.388 -0.057 RESID 80 (N): N 118.184 118.184 122.951 -4.767 RESID 80 (N): HA 4.680 4.680 4.739 -0.059 RESID 80 (N): H 8.106 8.106 7.838 0.268 RESID 81 (S): HA 4.636 4.636 4.446 0.190 RESID 83 (K): N 114.696 114.696 119.157 -4.461 RESID 83 (K): HA 4.223 4.223 4.545 -0.322 RESID 83 (K): H 7.361 7.361 7.971 -0.610 RESID 84 (W): N 122.459 122.459 122.653 -0.194 RESID 84 (W): HA 4.003 4.003 4.662 -0.659 RESID 84 (W): H 8.020 8.020 8.564 -0.544 RESID 85 (T): N 113.482 113.482 116.656 -3.174 RESID 85 (T): HA 4.586 4.586 4.161 0.425 RESID 85 (T): H 8.833 8.833 8.900 -0.067 RESID 86 (S): N 117.316 117.316 113.531 3.785 RESID 86 (S): HA 4.665 4.665 4.647 0.018 RESID 86 (S): H 7.724 7.724 7.622 0.102 RESID 87 (K): N 120.411 120.411 121.260 -0.849 RESID 87 (K): HA 4.139 4.139 4.243 -0.104 RESID 87 (K): H 8.312 8.312 8.587 -0.275 RESID 88 (V): N 117.674 117.674 120.347 -2.673 RESID 88 (V): HA 4.651 4.651 4.177 0.474 RESID 88 (V): H 7.425 7.425 7.145 0.280 RESID 89 (V): N 131.493 131.493 128.207 3.286 RESID 89 (V): HA 4.141 4.141 4.472 -0.331 RESID 89 (V): H 8.574 8.574 9.070 -0.496 RESID 90 (T): N 118.245 118.245 116.818 1.427 RESID 90 (T): HA 5.627 5.627 5.603 0.024 RESID 90 (T): H 9.021 9.021 9.122 -0.101 RESID 91 (Y): N 118.267 118.267 120.455 -2.188 RESID 91 (Y): HA 5.674 5.674 5.835 -0.161 RESID 91 (Y): H 8.555 8.555 8.625 -0.070 RESID 92 (R): N 120.260 120.260 121.329 -1.069 RESID 92 (R): HA 4.646 4.646 5.022 -0.376 RESID 92 (R): H 8.513 8.513 8.321 0.192 RESID 93 (I): N 128.361 128.361 125.651 2.710 RESID 93 (I): HA 4.619 4.619 4.406 0.213 RESID 93 (I): H 8.878 8.878 8.864 0.014 RESID 94 (V): N 126.374 126.374 127.730 -1.356 RESID 94 (V): HA 4.000 4.000 4.119 -0.119 RESID 94 (V): H 9.492 9.492 9.047 0.445 RESID 95 (S): N 113.303 113.303 114.831 -1.528 RESID 95 (S): HA 4.705 4.705 4.797 -0.092 RESID 95 (S): H 7.431 7.431 7.711 -0.280 RESID 96 (Y): N 117.054 117.054 117.650 -0.596 RESID 96 (Y): H 8.255 8.255 8.024 0.231 RESID 98 (R): N 128.445 128.445 124.087 4.358 RESID 98 (R): HA 4.338 4.338 4.028 0.310 RESID 98 (R): H 8.964 8.964 8.673 0.291 RESID 99 (D): N 120.412 120.412 119.770 0.642 RESID 99 (D): HA 4.335 4.335 4.528 -0.193 RESID 99 (D): H 8.695 8.695 8.351 0.344 RESID 100 (L): N 116.851 116.851 119.459 -2.608 RESID 100 (L): HA 4.933 4.933 4.771 0.162 RESID 100 (L): H 6.902 6.902 7.690 -0.788 RESID 102 (H): HA 4.167 4.167 3.379 0.788 RESID 103 (I): N 115.469 115.469 114.525 0.944 RESID 103 (I): HA 4.173 4.173 3.519 0.654 RESID 103 (I): H 8.296 8.296 7.995 0.301 RESID 104 (T): N 119.413 119.413 113.789 5.624 RESID 104 (T): HA 4.019 4.019 3.927 0.092 RESID 104 (T): H 6.915 6.915 7.730 -0.815 RESID 105 (V): N 123.232 123.232 120.821 2.411 RESID 105 (V): HA 3.414 3.414 3.646 -0.232 RESID 105 (V): H 7.379 7.379 7.135 0.244 RESID 106 (D): N 120.160 120.160 119.751 0.409 RESID 106 (D): H 8.615 8.615 8.012 0.603 RESID 107 (R): N 121.041 121.041 118.555 2.486 RESID 107 (R): HA 4.090 4.090 3.944 0.146 RESID 107 (R): H 8.372 8.372 7.693 0.679 RESID 108 (L): N 121.644 121.644 118.661 2.983 RESID 108 (L): HA 4.253 4.253 4.188 0.065 RESID 108 (L): H 8.768 8.768 7.781 0.987 RESID 109 (V): N 120.347 120.347 115.262 5.085 RESID 109 (V): HA 3.371 3.371 3.637 -0.266 RESID 109 (V): H 8.762 8.762 8.060 0.702 RESID 110 (S): N 112.949 112.949 118.393 -5.444 RESID 110 (S): HA 4.270 4.270 3.947 0.323 RESID 110 (S): H 7.605 7.605 7.437 0.168 RESID 111 (K): N 122.434 122.434 121.008 1.426 RESID 111 (K): HA 4.042 4.042 3.919 0.123 RESID 111 (K): H 8.146 8.146 8.179 -0.033 RESID 112 (A): N 124.099 124.099 120.603 3.496 RESID 112 (A): HA 4.077 4.077 4.025 0.052 RESID 112 (A): H 8.270 8.270 7.746 0.524 RESID 113 (L): N 116.251 116.251 118.592 -2.341 RESID 113 (L): HA 3.722 3.722 3.773 -0.051 RESID 113 (L): H 8.019 8.019 7.710 0.309 RESID 114 (N): N 116.659 116.659 117.062 -0.403 RESID 114 (N): HA 4.529 4.529 4.503 0.026 RESID 114 (N): H 8.197 8.197 8.213 -0.016 RESID 115 (M): N 122.118 122.118 120.347 1.771 RESID 115 (M): HA 4.013 4.013 3.976 0.037 RESID 115 (M): H 7.918 7.918 7.476 0.442 RESID 116 (W): N 117.117 117.117 116.402 0.715 RESID 116 (W): HA 4.510 4.510 4.501 0.009 RESID 116 (W): H 6.773 6.773 7.334 -0.561 RESID 117 (G): N 104.656 104.656 106.338 -1.682 RESID 117 (G): H 9.305 9.305 8.365 0.940 RESID 118 (K): N 118.567 118.567 119.451 -0.884 RESID 118 (K): HA 4.177 4.177 4.173 0.004 RESID 118 (K): H 7.947 7.947 7.676 0.271 RESID 119 (E): N 113.899 113.899 117.653 -3.754 RESID 119 (E): HA 4.808 4.808 4.426 0.382 RESID 119 (E): H 7.773 7.773 7.903 -0.130 RESID 120 (I): N 111.215 111.215 120.153 -8.938 RESID 120 (I): HA 5.321 5.321 4.923 0.398 RESID 120 (I): H 7.528 7.528 8.028 -0.500 RESID 121 (P): HA 4.621 4.621 4.466 0.155 RESID 122 (L): N 121.481 121.481 122.896 -1.415 RESID 122 (L): HA 4.292 4.292 4.145 0.147 RESID 122 (L): H 6.815 6.815 7.579 -0.764 RESID 123 (H): N 120.769 120.769 123.242 -2.473 RESID 123 (H): HA 4.592 4.592 4.692 -0.100 RESID 123 (H): H 7.709 7.709 8.973 -1.264 RESID 124 (F): N 120.530 120.530 123.828 -3.298 RESID 124 (F): HA 5.812 5.812 5.308 0.504 RESID 124 (F): H 8.306 8.306 8.872 -0.566 RESID 125 (R): N 123.891 123.891 125.473 -1.582 RESID 125 (R): HA 4.653 4.653 4.825 -0.172 RESID 125 (R): H 8.408 8.408 8.856 -0.448 RESID 126 (K): N 130.178 130.178 126.229 3.949 RESID 126 (K): HA 3.361 3.361 3.751 -0.390 RESID 126 (K): H 8.468 8.468 8.514 -0.046 RESID 127 (V): N 125.180 125.180 126.636 -1.456 RESID 127 (V): HA 4.508 4.508 4.263 0.245 RESID 127 (V): H 8.679 8.679 8.700 -0.021 RESID 128 (V): N 117.584 117.584 117.974 -0.390 RESID 128 (V): HA 4.286 4.286 4.130 0.156 RESID 128 (V): H 8.469 8.469 8.230 0.239 RESID 129 (W): N 119.805 119.805 119.639 0.166 RESID 129 (W): HA 4.686 4.686 4.832 -0.146 RESID 129 (W): H 7.447 7.447 7.628 -0.181 RESID 130 (G): N 109.844 109.844 111.567 -1.723 RESID 130 (G): H 8.072 8.072 8.178 -0.106 RESID 131 (T): N 116.125 116.125 110.513 5.612 RESID 131 (T): HA 4.123 4.123 4.283 -0.160 RESID 131 (T): H 8.196 8.196 8.302 -0.106 RESID 132 (A): N 129.613 129.613 125.794 3.819 RESID 132 (A): HA 4.511 4.511 4.439 0.072 RESID 132 (A): H 7.919 7.919 7.930 -0.011 RESID 133 (D): N 123.004 123.004 120.826 2.178 RESID 133 (D): HA 4.442 4.442 4.578 -0.136 RESID 133 (D): H 8.248 8.248 8.356 -0.108 RESID 134 (I): N 125.478 125.478 121.350 4.128 RESID 134 (I): HA 4.093 4.093 4.485 -0.392 RESID 134 (I): H 8.804 8.804 8.228 0.576 RESID 135 (M): N 127.471 127.471 127.592 -0.121 RESID 135 (M): HA 5.194 5.194 4.718 0.475 RESID 135 (M): H 7.437 7.437 8.985 -1.548 RESID 136 (I): N 125.040 125.040 125.693 -0.653 RESID 136 (I): HA 5.577 5.577 4.890 0.687 RESID 136 (I): H 9.085 9.085 8.942 0.143 RESID 137 (G): N 112.059 112.059 114.413 -2.354 RESID 137 (G): H 8.568 8.568 9.124 -0.556 RESID 138 (F): N 119.447 119.447 121.218 -1.771 RESID 138 (F): HA 5.454 5.454 5.368 0.086 RESID 138 (F): H 7.861 7.861 8.566 -0.705 RESID 139 (A): N 123.657 123.657 126.795 -3.138 RESID 139 (A): HA 4.735 4.735 4.757 -0.022 RESID 139 (A): H 8.939 8.939 9.017 -0.078 RESID 140 (R): N 118.688 118.688 119.403 -0.715 RESID 140 (R): HA 5.074 5.074 4.818 0.256 RESID 140 (R): H 8.563 8.563 8.570 -0.007 RESID 141 (G): N 108.964 108.964 110.797 -1.833 RESID 141 (G): H 9.018 9.018 9.428 -0.410 RESID 143 (H): N 120.218 120.218 116.971 3.247 RESID 143 (H): H 8.998 8.998 7.865 1.133 RESID 145 (D): N 117.684 117.684 121.220 -3.536 RESID 145 (D): HA 4.700 4.700 4.881 -0.181 RESID 145 (D): H 7.088 7.088 8.095 -1.007 RESID 146 (S): HA 4.140 4.140 4.424 -0.284 RESID 146 (S): H 8.220 8.220 8.584 -0.364 RESID 147 (Y): N 120.867 120.867 118.822 2.045 RESID 147 (Y): HA 4.788 4.788 4.224 0.564 RESID 147 (Y): H 7.459 7.459 8.138 -0.679 RESID 149 (F): N 120.630 120.630 117.238 3.392 RESID 149 (F): H 8.018 8.018 8.499 -0.481 RESID 150 (D): N 115.626 115.626 119.477 -3.851 RESID 150 (D): HA 4.843 4.843 4.083 0.760 RESID 150 (D): H 7.543 7.543 7.805 -0.262 RESID 151 (G): N 110.700 110.700 110.023 0.677 RESID 151 (G): H 9.074 9.074 7.962 1.112 RESID 152 (P): HA 4.026 4.026 4.374 -0.348 RESID 153 (G): N 118.786 118.786 112.915 5.871 RESID 153 (G): H 11.385 11.385 8.829 2.556 RESID 154 (N): N 120.613 120.613 118.386 2.227 RESID 154 (N): HA 4.198 4.198 4.318 -0.120 RESID 154 (N): H 9.225 9.225 8.337 0.888 RESID 155 (T): N 118.700 118.700 114.230 4.470 RESID 155 (T): HA 5.542 5.542 4.359 1.183 RESID 155 (T): H 9.519 9.519 8.247 1.272 RESID 156 (L): N 122.765 122.765 118.331 4.434 RESID 156 (L): HA 4.942 4.942 4.955 -0.013 RESID 156 (L): H 8.500 8.500 8.489 0.011 RESID 157 (A): N 115.545 115.545 119.832 -4.287 RESID 157 (A): HA 5.007 5.007 4.930 0.077 RESID 157 (A): H 7.545 7.545 7.502 0.043 RESID 158 (H): N 111.868 111.868 115.621 -3.753 RESID 158 (H): HA 4.617 4.617 4.786 -0.169 RESID 158 (H): H 8.774 8.774 8.333 0.441 RESID 159 (A): N 118.565 118.565 125.535 -6.970 RESID 159 (A): HA 4.657 4.657 4.859 -0.202 RESID 159 (A): H 6.114 6.114 8.230 -2.116 RESID 160 (F): N 118.042 118.042 122.595 -4.553 RESID 160 (F): HA 4.481 4.481 4.722 -0.241 RESID 160 (F): H 7.897 7.897 8.514 -0.617 RESID 161 (A): N 123.548 123.548 123.704 -0.156 RESID 161 (A): HA 4.483 4.483 4.547 -0.064 RESID 161 (A): H 8.089 8.089 8.308 -0.219 RESID 162 (P): HA 2.871 2.871 3.183 -0.312 RESID 163 (G): N 107.255 107.255 109.555 -2.300 RESID 163 (G): H 5.992 5.992 7.054 -1.062 RESID 165 (G): H 9.149 9.149 8.082 1.067 RESID 166 (L): HA 4.153 4.153 4.247 -0.094 RESID 167 (G): N 103.338 103.338 103.909 -0.571 RESID 167 (G): H 7.774 7.774 7.367 0.407 RESID 168 (G): N 121.031 121.031 108.899 12.132 RESID 168 (G): H 7.685 7.685 8.034 -0.349 RESID 169 (D): N 123.703 123.703 124.530 -0.827 RESID 169 (D): H 8.578 8.578 7.867 0.711 RESID 170 (A): N 119.569 119.569 124.015 -4.446 RESID 170 (A): HA 4.704 4.704 4.979 -0.275 RESID 170 (A): H 8.371 8.371 8.389 -0.018 RESID 171 (H): N 120.286 120.286 119.599 0.687 RESID 171 (H): HA 5.730 5.730 5.096 0.634 RESID 171 (H): H 8.513 8.513 8.124 0.389 RESID 172 (F): N 120.919 120.919 121.883 -0.964 RESID 172 (F): H 8.457 8.457 8.500 -0.043 RESID 173 (D): N 123.993 123.993 121.982 2.011 RESID 173 (D): HA 3.896 3.896 5.358 -1.462 RESID 173 (D): H 7.915 7.915 8.921 -1.006 RESID 174 (E): N 132.684 132.684 127.099 5.585 RESID 174 (E): H 9.461 9.461 9.130 0.331 RESID 175 (D): N 117.313 117.313 117.330 -0.017 RESID 175 (D): HA 4.797 4.797 4.800 -0.003 RESID 175 (D): H 8.756 8.756 7.985 0.771 RESID 176 (E): N 116.511 116.511 120.059 -3.548 RESID 176 (E): H 7.154 7.154 7.564 -0.410 RESID 177 (R): N 121.920 121.920 124.237 -2.317 RESID 177 (R): HA 4.625 4.625 4.331 0.294 RESID 177 (R): H 7.555 7.555 8.215 -0.660 RESID 178 (W): N 129.182 129.182 124.199 4.983 RESID 178 (W): HA 5.113 5.113 5.753 -0.640 RESID 178 (W): H 8.788 8.788 8.581 0.207 RESID 179 (T): N 112.874 112.874 114.820 -1.946 RESID 179 (T): HA 5.015 5.015 4.670 0.345 RESID 179 (T): H 8.946 8.946 8.738 0.208 RESID 180 (D): N 121.969 121.969 123.070 -1.101 RESID 180 (D): HA 4.422 4.422 4.821 -0.399 RESID 180 (D): H 8.478 8.478 8.637 -0.159 RESID 181 (G): N 110.059 110.059 107.263 2.796 RESID 181 (G): H 8.572 8.572 8.491 0.081 RESID 182 (S): N 115.564 115.564 115.438 0.126 RESID 182 (S): HA 4.599 4.599 4.508 0.091 RESID 182 (S): H 8.173 8.173 8.362 -0.189 RESID 183 (S): N 117.066 117.066 112.102 4.964 RESID 183 (S): H 7.819 7.819 8.395 -0.576 RESID 184 (L): N 121.954 121.954 118.494 3.460 RESID 184 (L): HA 4.362 4.362 4.287 0.075 RESID 184 (L): H 8.104 8.104 8.163 -0.059 RESID 185 (G): N 108.989 108.989 103.808 5.181 RESID 185 (G): H 7.954 7.954 7.381 0.573 RESID 186 (I): N 123.084 123.084 119.470 3.614 RESID 186 (I): HA 3.779 3.779 4.282 -0.503 RESID 186 (I): H 8.878 8.878 8.075 0.803 RESID 187 (N): N 126.999 126.999 123.323 3.676 RESID 187 (N): HA 4.396 4.396 5.023 -0.627 RESID 187 (N): H 8.575 8.575 8.412 0.163 RESID 188 (F): N 129.819 129.819 128.150 1.669 RESID 188 (F): HA 4.591 4.591 4.479 0.112 RESID 188 (F): H 9.365 9.365 8.392 0.973 RESID 189 (L): N 119.292 119.292 123.329 -4.037 RESID 189 (L): HA 3.833 3.833 3.833 0.000 RESID 189 (L): H 8.551 8.551 8.151 0.400 RESID 191 (A): N 120.347 120.347 121.895 -1.548 RESID 191 (A): HA 4.297 4.297 4.153 0.144 RESID 191 (A): H 7.973 7.973 7.752 0.221 RESID 192 (A): N 121.365 121.365 120.157 1.208 RESID 192 (A): HA 4.017 4.017 4.192 -0.175 RESID 192 (A): H 9.258 9.258 8.120 1.138 RESID 193 (T): N 117.027 117.027 115.642 1.385 RESID 193 (T): HA 3.825 3.825 3.979 -0.154 RESID 193 (T): H 8.209 8.209 7.652 0.557 RESID 194 (H): N 120.231 120.231 120.835 -0.604 RESID 194 (H): HA 4.233 4.233 4.528 -0.295 RESID 194 (H): H 7.805 7.805 8.220 -0.415 RESID 195 (A): N 121.346 121.346 122.179 -0.833 RESID 195 (A): HA 4.180 4.180 4.299 -0.119 RESID 195 (A): H 8.693 8.693 7.686 1.007 RESID 196 (L): N 114.951 114.951 115.361 -0.410 RESID 196 (L): HA 4.158 4.158 4.347 -0.189 RESID 196 (L): H 8.714 8.714 8.398 0.316 RESID 197 (G): N 107.954 107.954 106.741 1.213 RESID 197 (G): H 7.540 7.540 7.685 -0.145 RESID 198 (H): N 121.996 121.996 120.822 1.174 RESID 198 (H): HA 4.809 4.809 4.442 0.367 RESID 198 (H): H 7.205 7.205 7.464 -0.259 RESID 199 (S): N 118.570 118.570 114.924 3.646 RESID 199 (S): HA 4.448 4.448 4.451 -0.003 RESID 199 (S): H 7.886 7.886 8.183 -0.297 RESID 200 (L): N 114.779 114.779 116.343 -1.564 RESID 200 (L): H 7.106 7.106 7.545 -0.439 RESID 201 (G): N 108.350 108.350 105.752 2.598 RESID 201 (G): H 8.213 8.213 7.489 0.724 RESID 202 (M): N 119.623 119.623 120.075 -0.452 RESID 202 (M): HA 4.484 4.484 4.590 -0.106 RESID 202 (M): H 8.189 8.189 7.468 0.721 RESID 203 (G): N 109.770 109.770 107.604 2.166 RESID 203 (G): H 8.413 8.413 8.271 0.142 RESID 204 (H): N 115.793 115.793 117.743 -1.950 RESID 204 (H): HA 5.374 5.374 4.665 0.709 RESID 204 (H): H 8.383 8.383 8.367 0.016 RESID 205 (S): N 115.497 115.497 113.597 1.900 RESID 205 (S): HA 4.721 4.721 4.847 -0.126 RESID 205 (S): H 7.223 7.223 8.427 -1.204 RESID 206 (S): N 119.268 119.268 116.687 2.581 RESID 206 (S): HA 3.721 3.721 4.695 -0.974 RESID 206 (S): H 8.290 8.290 8.643 -0.353 RESID 207 (D): N 126.656 126.656 123.190 3.466 RESID 207 (D): H 8.541 8.541 7.577 0.964 RESID 209 (N): N 115.911 115.911 117.165 -1.254 RESID 209 (N): HA 4.616 4.616 4.458 0.158 RESID 209 (N): H 8.374 8.374 8.069 0.305 RESID 210 (A): N 124.929 124.929 122.568 2.361 RESID 210 (A): HA 4.154 4.154 4.425 -0.271 RESID 210 (A): H 8.182 8.182 6.959 1.223 RESID 211 (V): N 130.383 130.383 123.003 7.380 RESID 211 (V): HA 4.250 4.250 3.629 0.621 RESID 211 (V): H 11.554 11.554 8.740 2.814 RESID 212 (M): N 113.319 113.319 112.940 0.379 RESID 212 (M): H 7.741 7.741 7.693 0.048 RESID 213 (Y): N 130.006 130.006 122.766 7.240 RESID 213 (Y): H 7.899 7.899 7.263 0.636 RESID 215 (T): N 104.747 104.747 110.096 -5.349 RESID 215 (T): HA 4.404 4.404 4.388 0.016 RESID 215 (T): H 6.402 6.402 7.535 -1.133 RESID 216 (Y): N 124.699 124.699 123.637 1.062 RESID 216 (Y): H 8.341 8.341 8.115 0.226 RESID 217 (G): N 116.288 116.288 112.456 3.832 RESID 217 (G): H 7.685 7.685 7.929 -0.244 RESID 218 (N): N 119.920 119.920 115.552 4.368 RESID 218 (N): HA 4.620 4.620 4.821 -0.201 RESID 218 (N): H 8.221 8.221 8.607 -0.386 RESID 219 (G): N 109.601 109.601 106.971 2.630 RESID 219 (G): H 8.072 8.072 7.673 0.399 RESID 220 (D): N 123.006 123.006 121.389 1.617 RESID 220 (D): H 8.280 8.280 8.361 -0.081 RESID 222 (Q): N 116.642 116.642 118.236 -1.594 RESID 222 (Q): H 8.215 8.215 8.469 -0.254 RESID 223 (N): N 118.361 118.361 119.001 -0.640 RESID 223 (N): H 7.970 7.970 8.379 -0.409 RESID 225 (K): N 122.215 122.215 124.257 -2.042 RESID 225 (K): HA 4.416 4.416 4.347 0.069 RESID 225 (K): H 7.656 7.656 7.532 0.124 RESID 226 (L): N 119.165 119.165 120.894 -1.729 RESID 226 (L): HA 4.088 4.088 4.483 -0.395 RESID 226 (L): H 7.984 7.984 8.326 -0.342 RESID 227 (S): N 120.520 120.520 117.449 3.071 RESID 227 (S): HA 4.676 4.676 4.405 0.271 RESID 227 (S): H 9.646 9.646 8.651 0.995 RESID 228 (Q): HA 4.674 4.674 4.405 0.269 RESID 229 (D): HA 4.374 4.374 4.505 -0.131 RESID 229 (D): H 8.113 8.113 8.275 -0.162 RESID 230 (D): N 119.878 119.878 118.789 1.089 RESID 230 (D): HA 4.338 4.338 4.545 -0.207 RESID 230 (D): H 7.397 7.397 7.641 -0.244 RESID 231 (I): N 120.389 120.389 119.780 0.609 RESID 231 (I): HA 3.655 3.655 3.900 -0.245 RESID 231 (I): H 8.100 8.100 7.363 0.737 RESID 232 (K): N 119.084 119.084 120.366 -1.282 RESID 232 (K): HA 4.095 4.095 3.957 0.138 RESID 232 (K): H 8.581 8.581 7.809 0.772 RESID 233 (G): N 106.424 106.424 106.877 -0.453 RESID 233 (G): H 8.061 8.061 7.542 0.519 RESID 234 (I): N 125.166 125.166 121.915 3.251 RESID 234 (I): H 8.517 8.517 7.795 0.722 RESID 235 (Q): N 122.969 122.969 119.141 3.828 RESID 235 (Q): HA 4.381 4.381 4.186 0.195 RESID 235 (Q): H 8.291 8.291 7.679 0.612 RESID 236 (K): N 123.770 123.770 115.934 7.836 RESID 236 (K): H 8.035 8.035 7.774 0.261 RESID 237 (L): N 116.854 116.854 119.449 -2.595 RESID 237 (L): HA 3.959 3.959 4.024 -0.065 RESID 237 (L): H 6.886 6.886 7.160 -0.274 RESID 238 (Y): N 112.132 112.132 115.228 -3.096 RESID 238 (Y): HA 4.626 4.626 4.589 0.037 RESID 238 (Y): H 7.459 7.459 7.288 0.171 RESID 239 (G): N 110.898 110.898 106.956 3.942 RESID 239 (G): H 8.442 8.442 7.564 0.878 RESID 240 (K): N 114.400 114.400 119.679 -5.279 RESID 240 (K): HA 4.804 4.804 4.403 0.401 RESID 240 (K): H 7.865 7.865 8.350 -0.485 RESID 241 (R): N 123.851 123.851 119.726 4.125 RESID 241 (R): H 7.760 7.760 8.543 -0.783 RESID 242 (S): N 135.647 135.647 114.733 20.914 RESID 242 (S): H 9.158 9.158 8.696 0.462 N HA C CA CB H RESID 4 (A): 2.965 ----- ----- ----- ----- -0.206 RESID 5 (G): 1.142 ----- ----- ----- ----- -0.153 RESID 6 (G): 0.534 ----- ----- ----- ----- 0.616 RESID 7 (M): -0.549 ----- ----- ----- ----- 0.611 RESID 8 (S): 2.075 -0.151 ----- ----- ----- 0.430 RESID 9 (E): 1.016 -0.062 ----- ----- ----- -0.134 RESID 10 (L): 1.725 ----- ----- ----- ----- -0.035 RESID 11 (Q): 0.077 0.085 ----- ----- ----- -0.118 RESID 12 (W): 0.613 ----- ----- ----- ----- -0.058 RESID 13 (E): 3.642 ----- ----- ----- ----- 0.608 RESID 14 (Q): 2.044 -0.062 ----- ----- ----- 0.312 RESID 15 (A): 0.332 0.092 ----- ----- ----- 0.496 RESID 16 (Q): 0.551 -0.397 ----- ----- ----- 0.170 RESID 17 (D): 1.337 0.011 ----- ----- ----- 0.101 RESID 18 (Y): 2.741 ----- ----- ----- ----- 0.903 RESID 19 (L): -0.647 0.965 ----- ----- ----- 0.372 RESID 20 (K): 9.876 -0.206 ----- ----- ----- 1.489 RESID 21 (R): -1.570 -0.275 ----- ----- ----- 0.674 RESID 22 (F): -4.780 ----- ----- ----- ----- 0.811 RESID 23 (Y): -0.171 ----- ----- ----- ----- -0.056 RESID 24 (L): -4.106 0.145 ----- ----- ----- -0.540 RESID 25 (Y): 1.232 -0.265 ----- ----- ----- -0.025 RESID 26 (D): 4.721 -0.185 ----- ----- ----- 0.107 RESID 28 (E): 1.482 -0.133 ----- ----- ----- 0.437 RESID 29 (T): -1.753 0.129 ----- ----- ----- -0.587 RESID 30 (K): 0.604 -0.033 ----- ----- ----- 0.731 RESID 32 (A): -0.881 0.317 ----- ----- ----- -0.251 RESID 33 (N): 0.487 0.111 ----- ----- ----- -0.077 RESID 34 (S): 1.124 0.192 ----- ----- ----- -0.165 RESID 35 (L): 1.194 -0.750 ----- ----- ----- -0.095 RESID 36 (E): -0.409 0.068 ----- ----- ----- -0.439 RESID 37 (A): -0.293 -0.193 ----- ----- ----- 0.357 RESID 38 (K): -0.847 0.258 ----- ----- ----- 0.198 RESID 39 (L): 2.747 -0.072 ----- ----- ----- 0.238 RESID 40 (K): -0.243 0.611 ----- ----- ----- 0.663 RESID 41 (E): 1.380 -0.189 ----- ----- ----- -0.743 RESID 42 (M): 3.269 -0.369 ----- ----- ----- -0.814 RESID 43 (Q): 1.810 -0.220 ----- ----- ----- 0.360 RESID 44 (K): -0.743 -0.225 ----- ----- ----- 0.738 RESID 45 (F): 2.234 -0.466 ----- ----- ----- 0.196 RESID 46 (F): -2.750 0.349 ----- ----- ----- -0.169 RESID 47 (G): 3.513 ----- ----- ----- ----- 0.284 RESID 48 (L): -0.915 ----- ----- ----- ----- 0.508 RESID 49 (P): ----- -0.399 ----- ----- ----- ----- RESID 50 (I): 7.664 ----- ----- ----- ----- 0.942 RESID 51 (T): 0.324 ----- ----- ----- ----- -0.290 RESID 52 (G): -2.993 ----- ----- ----- ----- 0.044 RESID 53 (M): -3.490 -0.547 ----- ----- ----- -0.224 RESID 54 (L): -5.203 -0.893 ----- ----- ----- -0.439 RESID 55 (N): -4.769 -0.307 ----- ----- ----- -1.582 RESID 56 (S): -0.572 0.930 ----- ----- ----- -0.924 RESID 57 (R): 0.387 0.174 ----- ----- ----- -0.309 RESID 58 (V): 0.596 -0.366 ----- ----- ----- -0.618 RESID 59 (I): 0.472 -0.115 ----- ----- ----- 0.465 RESID 60 (E): -0.971 ----- ----- ----- ----- 0.352 RESID 61 (I): 4.542 -0.122 ----- ----- ----- -0.393 RESID 62 (M): 2.962 -0.774 ----- ----- ----- 0.576 RESID 63 (Q): 2.163 -0.375 ----- ----- ----- 0.022 RESID 64 (K): -1.409 0.201 ----- ----- ----- 0.249 RESID 66 (R): -6.762 0.099 ----- ----- ----- 0.380 RESID 67 (C): 3.465 -0.272 ----- ----- ----- -0.526 RESID 68 (G): 3.343 ----- ----- ----- ----- 1.198 RESID 69 (V): 12.530 -0.666 ----- ----- ----- 2.217 RESID 71 (D): -6.911 -0.208 ----- ----- ----- -0.162 RESID 72 (V): -5.125 0.031 ----- ----- ----- -0.708 RESID 73 (A): 0.868 -0.164 ----- ----- ----- -0.257 RESID 74 (E): -3.569 -0.433 ----- ----- ----- 0.655 RESID 75 (Y): 2.574 0.334 ----- ----- ----- -0.651 RESID 76 (S): 0.565 ----- ----- ----- ----- -0.991 RESID 77 (L): 2.127 -0.379 ----- ----- ----- 0.117 RESID 78 (F): -2.800 -0.117 ----- ----- ----- -0.437 RESID 79 (P): ----- -0.057 ----- ----- ----- ----- RESID 80 (N): -4.767 -0.059 ----- ----- ----- 0.268 RESID 81 (S): ----- 0.190 ----- ----- ----- ----- RESID 83 (K): -4.461 -0.322 ----- ----- ----- -0.610 RESID 84 (W): -0.194 -0.659 ----- ----- ----- -0.544 RESID 85 (T): -3.174 0.425 ----- ----- ----- -0.067 RESID 86 (S): 3.785 0.018 ----- ----- ----- 0.102 RESID 87 (K): -0.849 -0.104 ----- ----- ----- -0.275 RESID 88 (V): -2.673 0.474 ----- ----- ----- 0.280 RESID 89 (V): 3.286 -0.331 ----- ----- ----- -0.496 RESID 90 (T): 1.427 0.024 ----- ----- ----- -0.101 RESID 91 (Y): -2.188 -0.161 ----- ----- ----- -0.070 RESID 92 (R): -1.069 -0.376 ----- ----- ----- 0.192 RESID 93 (I): 2.710 0.213 ----- ----- ----- 0.014 RESID 94 (V): -1.356 -0.119 ----- ----- ----- 0.445 RESID 95 (S): -1.528 -0.092 ----- ----- ----- -0.280 RESID 96 (Y): -0.596 ----- ----- ----- ----- 0.231 RESID 98 (R): 4.358 0.310 ----- ----- ----- 0.291 RESID 99 (D): 0.642 -0.193 ----- ----- ----- 0.344 RESID 100 (L): -2.608 0.162 ----- ----- ----- -0.788 RESID 102 (H): ----- 0.788 ----- ----- ----- ----- RESID 103 (I): 0.944 0.654 ----- ----- ----- 0.301 RESID 104 (T): 5.624 0.092 ----- ----- ----- -0.815 RESID 105 (V): 2.411 -0.232 ----- ----- ----- 0.244 RESID 106 (D): 0.409 ----- ----- ----- ----- 0.603 RESID 107 (R): 2.486 0.146 ----- ----- ----- 0.679 RESID 108 (L): 2.983 0.065 ----- ----- ----- 0.987 RESID 109 (V): 5.085 -0.266 ----- ----- ----- 0.702 RESID 110 (S): -5.444 0.323 ----- ----- ----- 0.168 RESID 111 (K): 1.426 0.123 ----- ----- ----- -0.033 RESID 112 (A): 3.496 0.052 ----- ----- ----- 0.524 RESID 113 (L): -2.341 -0.051 ----- ----- ----- 0.309 RESID 114 (N): -0.403 0.026 ----- ----- ----- -0.016 RESID 115 (M): 1.771 0.037 ----- ----- ----- 0.442 RESID 116 (W): 0.715 0.009 ----- ----- ----- -0.561 RESID 117 (G): -1.682 ----- ----- ----- ----- 0.940 RESID 118 (K): -0.884 0.004 ----- ----- ----- 0.271 RESID 119 (E): -3.754 0.382 ----- ----- ----- -0.130 RESID 120 (I): -8.938 0.398 ----- ----- ----- -0.500 RESID 121 (P): ----- 0.155 ----- ----- ----- ----- RESID 122 (L): -1.415 0.147 ----- ----- ----- -0.764 RESID 123 (H): -2.473 -0.100 ----- ----- ----- -1.264 RESID 124 (F): -3.298 0.504 ----- ----- ----- -0.566 RESID 125 (R): -1.582 -0.172 ----- ----- ----- -0.448 RESID 126 (K): 3.949 -0.390 ----- ----- ----- -0.046 RESID 127 (V): -1.456 0.245 ----- ----- ----- -0.021 RESID 128 (V): -0.390 0.156 ----- ----- ----- 0.239 RESID 129 (W): 0.166 -0.146 ----- ----- ----- -0.181 RESID 130 (G): -1.723 ----- ----- ----- ----- -0.106 RESID 131 (T): 5.612 -0.160 ----- ----- ----- -0.106 RESID 132 (A): 3.819 0.072 ----- ----- ----- -0.011 RESID 133 (D): 2.178 -0.136 ----- ----- ----- -0.108 RESID 134 (I): 4.128 -0.392 ----- ----- ----- 0.576 RESID 135 (M): -0.121 0.475 ----- ----- ----- -1.548 RESID 136 (I): -0.653 0.687 ----- ----- ----- 0.143 RESID 137 (G): -2.354 ----- ----- ----- ----- -0.556 RESID 138 (F): -1.771 0.086 ----- ----- ----- -0.705 RESID 139 (A): -3.138 -0.022 ----- ----- ----- -0.078 RESID 140 (R): -0.715 0.256 ----- ----- ----- -0.007 RESID 141 (G): -1.833 ----- ----- ----- ----- -0.410 RESID 143 (H): 3.247 ----- ----- ----- ----- 1.133 RESID 145 (D): -3.536 -0.181 ----- ----- ----- -1.007 RESID 146 (S): ----- -0.284 ----- ----- ----- -0.364 RESID 147 (Y): 2.045 0.564 ----- ----- ----- -0.679 RESID 149 (F): 3.392 ----- ----- ----- ----- -0.481 RESID 150 (D): -3.851 0.760 ----- ----- ----- -0.262 RESID 151 (G): 0.677 ----- ----- ----- ----- 1.112 RESID 152 (P): ----- -0.348 ----- ----- ----- ----- RESID 153 (G): 5.871 ----- ----- ----- ----- 2.556 RESID 154 (N): 2.227 -0.120 ----- ----- ----- 0.888 RESID 155 (T): 4.470 1.183 ----- ----- ----- 1.272 RESID 156 (L): 4.434 -0.013 ----- ----- ----- 0.011 RESID 157 (A): -4.287 0.077 ----- ----- ----- 0.043 RESID 158 (H): -3.753 -0.169 ----- ----- ----- 0.441 RESID 159 (A): -6.970 -0.202 ----- ----- ----- -2.116 RESID 160 (F): -4.553 -0.241 ----- ----- ----- -0.617 RESID 161 (A): -0.156 -0.064 ----- ----- ----- -0.219 RESID 162 (P): ----- -0.312 ----- ----- ----- ----- RESID 163 (G): -2.300 ----- ----- ----- ----- -1.062 RESID 165 (G): ----- ----- ----- ----- ----- 1.067 RESID 166 (L): ----- -0.094 ----- ----- ----- ----- RESID 167 (G): -0.571 ----- ----- ----- ----- 0.407 RESID 168 (G): 12.132 ----- ----- ----- ----- -0.349 RESID 169 (D): -0.827 ----- ----- ----- ----- 0.711 RESID 170 (A): -4.446 -0.275 ----- ----- ----- -0.018 RESID 171 (H): 0.687 0.634 ----- ----- ----- 0.389 RESID 172 (F): -0.964 ----- ----- ----- ----- -0.043 RESID 173 (D): 2.011 -1.462 ----- ----- ----- -1.006 RESID 174 (E): 5.585 ----- ----- ----- ----- 0.331 RESID 175 (D): -0.017 -0.003 ----- ----- ----- 0.771 RESID 176 (E): -3.548 ----- ----- ----- ----- -0.410 RESID 177 (R): -2.317 0.294 ----- ----- ----- -0.660 RESID 178 (W): 4.983 -0.640 ----- ----- ----- 0.207 RESID 179 (T): -1.946 0.345 ----- ----- ----- 0.208 RESID 180 (D): -1.101 -0.399 ----- ----- ----- -0.159 RESID 181 (G): 2.796 ----- ----- ----- ----- 0.081 RESID 182 (S): 0.126 0.091 ----- ----- ----- -0.189 RESID 183 (S): 4.964 ----- ----- ----- ----- -0.576 RESID 184 (L): 3.460 0.075 ----- ----- ----- -0.059 RESID 185 (G): 5.181 ----- ----- ----- ----- 0.573 RESID 186 (I): 3.614 -0.503 ----- ----- ----- 0.803 RESID 187 (N): 3.676 -0.627 ----- ----- ----- 0.163 RESID 188 (F): 1.669 0.112 ----- ----- ----- 0.973 RESID 189 (L): -4.037 0.000 ----- ----- ----- 0.400 RESID 191 (A): -1.548 0.144 ----- ----- ----- 0.221 RESID 192 (A): 1.208 -0.175 ----- ----- ----- 1.138 RESID 193 (T): 1.385 -0.154 ----- ----- ----- 0.557 RESID 194 (H): -0.604 -0.295 ----- ----- ----- -0.415 RESID 195 (A): -0.833 -0.119 ----- ----- ----- 1.007 RESID 196 (L): -0.410 -0.189 ----- ----- ----- 0.316 RESID 197 (G): 1.213 ----- ----- ----- ----- -0.145 RESID 198 (H): 1.174 0.367 ----- ----- ----- -0.259 RESID 199 (S): 3.646 -0.003 ----- ----- ----- -0.297 RESID 200 (L): -1.564 ----- ----- ----- ----- -0.439 RESID 201 (G): 2.598 ----- ----- ----- ----- 0.724 RESID 202 (M): -0.452 -0.106 ----- ----- ----- 0.721 RESID 203 (G): 2.166 ----- ----- ----- ----- 0.142 RESID 204 (H): -1.950 0.709 ----- ----- ----- 0.016 RESID 205 (S): 1.900 -0.126 ----- ----- ----- -1.204 RESID 206 (S): 2.581 -0.974 ----- ----- ----- -0.353 RESID 207 (D): 3.466 ----- ----- ----- ----- 0.964 RESID 209 (N): -1.254 0.158 ----- ----- ----- 0.305 RESID 210 (A): 2.361 -0.271 ----- ----- ----- 1.223 RESID 211 (V): 7.380 0.621 ----- ----- ----- 2.814 RESID 212 (M): 0.379 ----- ----- ----- ----- 0.048 RESID 213 (Y): 7.240 ----- ----- ----- ----- 0.636 RESID 215 (T): -5.349 0.016 ----- ----- ----- -1.133 RESID 216 (Y): 1.062 ----- ----- ----- ----- 0.226 RESID 217 (G): 3.832 ----- ----- ----- ----- -0.244 RESID 218 (N): 4.368 -0.201 ----- ----- ----- -0.386 RESID 219 (G): 2.630 ----- ----- ----- ----- 0.399 RESID 220 (D): 1.617 ----- ----- ----- ----- -0.081 RESID 222 (Q): -1.594 ----- ----- ----- ----- -0.254 RESID 223 (N): -0.640 ----- ----- ----- ----- -0.409 RESID 225 (K): -2.042 0.069 ----- ----- ----- 0.124 RESID 226 (L): -1.729 -0.395 ----- ----- ----- -0.342 RESID 227 (S): 3.071 0.271 ----- ----- ----- 0.995 RESID 228 (Q): ----- 0.269 ----- ----- ----- ----- RESID 229 (D): ----- -0.131 ----- ----- ----- -0.162 RESID 230 (D): 1.089 -0.207 ----- ----- ----- -0.244 RESID 231 (I): 0.609 -0.245 ----- ----- ----- 0.737 RESID 232 (K): -1.282 0.138 ----- ----- ----- 0.772 RESID 233 (G): -0.453 ----- ----- ----- ----- 0.519 RESID 234 (I): 3.251 ----- ----- ----- ----- 0.722 RESID 235 (Q): 3.828 0.195 ----- ----- ----- 0.612 RESID 236 (K): 7.836 ----- ----- ----- ----- 0.261 RESID 237 (L): -2.595 -0.065 ----- ----- ----- -0.274 RESID 238 (Y): -3.096 0.037 ----- ----- ----- 0.171 RESID 239 (G): 3.942 ----- ----- ----- ----- 0.878 RESID 240 (K): -5.279 0.401 ----- ----- ----- -0.485 RESID 241 (R): 4.125 ----- ----- ----- ----- -0.783 RESID 242 (S): 20.914 ----- ----- ----- ----- 0.462 DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 212 Average Difference: -0.584 +/- 3.562 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 205 Average Difference: 0.036 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 215 Average Difference: -0.082 +/- 0.647 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 122.816 -1.126 RESID 3 (E): H 8.332 8.332 8.390 -0.058 RESID 4 (A): N 124.526 124.526 120.463 4.063 RESID 4 (A): H 8.111 8.111 8.264 -0.153 RESID 5 (G): N 108.229 108.229 103.523 4.706 RESID 5 (G): H 8.286 8.286 7.885 0.401 RESID 6 (G): N 108.867 108.867 108.446 0.421 RESID 6 (G): H 8.239 8.239 7.945 0.294 RESID 7 (M): N 119.984 119.984 120.446 -0.462 RESID 7 (M): H 8.044 8.044 7.713 0.331 RESID 8 (S): N 118.771 118.771 116.846 1.925 RESID 8 (S): HA 4.239 4.239 4.574 -0.335 RESID 8 (S): H 8.738 8.738 8.342 0.396 RESID 9 (E): N 122.551 122.551 121.765 0.786 RESID 9 (E): HA 4.252 4.252 4.059 0.193 RESID 9 (E): H 8.919 8.919 8.990 -0.071 RESID 10 (L): N 120.638 120.638 118.528 2.110 RESID 10 (L): H 8.017 8.017 8.070 -0.053 RESID 11 (Q): N 119.889 119.889 118.608 1.281 RESID 11 (Q): HA 4.134 4.134 3.952 0.182 RESID 11 (Q): H 7.807 7.807 7.766 0.041 RESID 12 (W): N 120.951 120.951 121.341 -0.390 RESID 12 (W): H 8.202 8.202 7.905 0.296 RESID 13 (E): N 121.870 121.870 118.035 3.835 RESID 13 (E): H 8.436 8.436 8.376 0.060 RESID 14 (Q): N 120.646 120.646 117.605 3.041 RESID 14 (Q): HA 4.169 4.169 4.223 -0.054 RESID 14 (Q): H 8.159 8.159 7.789 0.370 RESID 15 (A): N 123.216 123.216 124.394 -1.178 RESID 15 (A): HA 4.338 4.338 4.012 0.326 RESID 15 (A): H 8.355 8.355 7.879 0.476 RESID 16 (Q): N 117.766 117.766 117.525 0.241 RESID 16 (Q): HA 3.705 3.705 3.981 -0.276 RESID 16 (Q): H 8.440 8.440 8.532 -0.092 RESID 17 (D): N 120.090 120.090 119.375 0.715 RESID 17 (D): HA 4.463 4.463 4.331 0.132 RESID 17 (D): H 7.899 7.899 8.073 -0.174 RESID 18 (Y): N 122.296 122.296 119.197 3.099 RESID 18 (Y): H 8.264 8.264 7.405 0.859 RESID 19 (L): N 117.675 117.675 119.502 -1.827 RESID 19 (L): HA 4.125 4.125 3.789 0.336 RESID 19 (L): H 8.687 8.687 7.608 1.079 RESID 20 (K): N 124.620 124.620 115.414 9.206 RESID 20 (K): HA 4.143 4.143 4.236 -0.093 RESID 20 (K): H 8.790 8.790 7.184 1.606 RESID 21 (R): N 117.608 117.608 118.615 -1.007 RESID 21 (R): HA 3.697 3.697 4.297 -0.600 RESID 21 (R): H 7.835 7.835 6.899 0.936 RESID 22 (F): N 112.136 112.136 116.565 -4.429 RESID 22 (F): H 8.003 8.003 6.912 1.091 RESID 23 (Y): N 116.244 116.244 116.804 -0.560 RESID 23 (Y): H 7.678 7.678 7.545 0.133 RESID 24 (L): N 115.582 115.582 117.499 -1.917 RESID 24 (L): HA 4.135 4.135 3.962 0.173 RESID 24 (L): H 7.238 7.238 7.575 -0.337 RESID 25 (Y): N 119.996 119.996 113.959 6.037 RESID 25 (Y): HA 4.405 4.405 4.928 -0.523 RESID 25 (Y): H 7.826 7.826 7.320 0.506 RESID 26 (D): N 129.292 129.292 119.355 9.937 RESID 26 (D): HA 4.461 4.461 4.731 -0.270 RESID 26 (D): H 8.121 8.121 8.376 -0.255 RESID 28 (E): N 122.115 122.115 120.573 1.542 RESID 28 (E): HA 4.281 4.281 4.400 -0.119 RESID 28 (E): H 8.262 8.262 8.005 0.257 RESID 29 (T): N 114.171 114.171 114.628 -0.457 RESID 29 (T): HA 4.222 4.222 4.307 -0.085 RESID 29 (T): H 7.496 7.496 7.673 -0.177 RESID 30 (K): N 123.019 123.019 121.976 1.043 RESID 30 (K): HA 4.218 4.218 4.371 -0.153 RESID 30 (K): H 8.154 8.154 7.416 0.738 RESID 32 (A): N 126.481 126.481 126.596 -0.115 RESID 32 (A): HA 4.250 4.250 4.137 0.113 RESID 32 (A): H 8.424 8.424 8.684 -0.260 RESID 33 (N): N 116.834 116.834 117.578 -0.744 RESID 33 (N): HA 4.698 4.698 4.503 0.195 RESID 33 (N): H 8.312 8.312 7.996 0.316 RESID 34 (S): N 116.960 116.960 116.385 0.575 RESID 34 (S): HA 4.522 4.522 4.250 0.272 RESID 34 (S): H 8.112 8.112 7.901 0.211 RESID 35 (L): N 125.335 125.335 123.086 2.249 RESID 35 (L): HA 3.551 3.551 4.202 -0.651 RESID 35 (L): H 8.324 8.324 7.902 0.422 RESID 36 (E): N 119.302 119.302 119.779 -0.477 RESID 36 (E): HA 3.943 3.943 4.011 -0.068 RESID 36 (E): H 8.239 8.239 7.886 0.353 RESID 37 (A): N 120.683 120.683 121.190 -0.507 RESID 37 (A): HA 4.047 4.047 4.129 -0.082 RESID 37 (A): H 7.898 7.898 8.292 -0.394 RESID 38 (K): N 119.470 119.470 118.690 0.780 RESID 38 (K): HA 4.333 4.333 4.091 0.242 RESID 38 (K): H 8.217 8.217 8.071 0.146 RESID 39 (L): N 122.664 122.664 120.441 2.223 RESID 39 (L): HA 3.914 3.914 4.120 -0.206 RESID 39 (L): H 8.658 8.658 7.625 1.033 RESID 40 (K): N 118.301 118.301 119.071 -0.770 RESID 40 (K): HA 4.673 4.673 3.962 0.711 RESID 40 (K): H 8.221 8.221 8.000 0.221 RESID 41 (E): N 121.462 121.462 119.367 2.095 RESID 41 (E): HA 4.068 4.068 4.210 -0.142 RESID 41 (E): H 7.736 7.736 7.949 -0.213 RESID 42 (M): N 123.761 123.761 120.094 3.667 RESID 42 (M): HA 4.046 4.046 4.101 -0.055 RESID 42 (M): H 7.672 7.672 7.773 -0.101 RESID 43 (Q): N 120.035 120.035 118.094 1.941 RESID 43 (Q): HA 3.796 3.796 4.001 -0.205 RESID 43 (Q): H 8.904 8.904 8.524 0.380 RESID 44 (K): N 119.131 119.131 120.529 -1.398 RESID 44 (K): HA 4.052 4.052 4.251 -0.199 RESID 44 (K): H 8.511 8.511 7.898 0.613 RESID 45 (F): N 123.544 123.544 119.699 3.845 RESID 45 (F): HA 3.850 3.850 4.268 -0.418 RESID 45 (F): H 8.438 8.438 8.281 0.157 RESID 46 (F): N 112.789 112.789 116.230 -3.441 RESID 46 (F): HA 4.582 4.582 4.312 0.270 RESID 46 (F): H 8.273 8.273 8.563 -0.290 RESID 47 (G): N 110.408 110.408 105.925 4.483 RESID 47 (G): H 7.922 7.922 7.537 0.385 RESID 48 (L): N 121.853 121.853 122.909 -1.056 RESID 48 (L): H 8.747 8.747 8.284 0.463 RESID 49 (P): HA 4.201 4.201 4.352 -0.151 RESID 50 (I): N 127.000 127.000 120.746 6.254 RESID 50 (I): H 8.529 8.529 7.841 0.688 RESID 51 (T): N 116.519 116.519 118.740 -2.221 RESID 51 (T): H 7.980 7.980 8.528 -0.548 RESID 52 (G): N 112.725 112.725 114.718 -1.993 RESID 52 (G): H 9.483 9.483 9.332 0.151 RESID 53 (M): N 116.735 116.735 120.165 -3.430 RESID 53 (M): HA 4.044 4.044 4.705 -0.661 RESID 53 (M): H 7.969 7.969 8.955 -0.986 RESID 54 (L): N 122.602 122.602 126.086 -3.484 RESID 54 (L): HA 3.706 3.706 4.874 -1.168 RESID 54 (L): H 7.926 7.926 8.418 -0.492 RESID 55 (N): N 115.755 115.755 122.751 -6.996 RESID 55 (N): HA 4.740 4.740 4.952 -0.212 RESID 55 (N): H 6.555 6.555 8.407 -1.852 RESID 56 (S): N 121.450 121.450 121.821 -0.371 RESID 56 (S): HA 4.662 4.662 4.158 0.504 RESID 56 (S): H 8.205 8.205 8.956 -0.751 RESID 57 (R): N 123.219 123.219 123.067 0.152 RESID 57 (R): HA 4.206 4.206 3.987 0.219 RESID 57 (R): H 7.883 7.883 7.809 0.074 RESID 58 (V): N 118.843 118.843 117.094 1.749 RESID 58 (V): HA 3.300 3.300 3.588 -0.288 RESID 58 (V): H 7.594 7.594 7.689 -0.095 RESID 59 (I): N 119.212 119.212 119.787 -0.575 RESID 59 (I): HA 3.469 3.469 3.577 -0.108 RESID 59 (I): H 7.326 7.326 7.478 -0.152 RESID 60 (E): N 119.544 119.544 120.315 -0.771 RESID 60 (E): H 7.880 7.880 7.524 0.356 RESID 61 (I): N 118.812 118.812 114.025 4.787 RESID 61 (I): HA 3.442 3.442 3.236 0.206 RESID 61 (I): H 7.217 7.217 7.607 -0.391 RESID 62 (M): N 120.202 120.202 117.814 2.388 RESID 62 (M): HA 3.419 3.419 4.356 -0.937 RESID 62 (M): H 7.820 7.820 7.378 0.442 RESID 63 (Q): N 116.274 116.274 115.533 0.741 RESID 63 (Q): HA 4.241 4.241 4.553 -0.312 RESID 63 (Q): H 7.442 7.442 7.778 -0.336 RESID 64 (K): N 121.450 121.450 122.086 -0.636 RESID 64 (K): HA 4.499 4.499 4.501 -0.002 RESID 64 (K): H 7.474 7.474 7.045 0.429 RESID 66 (R): N 113.173 113.173 119.633 -6.460 RESID 66 (R): HA 4.439 4.439 4.363 0.076 RESID 66 (R): H 8.151 8.151 7.730 0.421 RESID 67 (C): N 121.794 121.794 118.727 3.067 RESID 67 (C): HA 4.420 4.420 4.640 -0.220 RESID 67 (C): H 7.709 7.709 8.284 -0.575 RESID 68 (G): N 116.255 116.255 111.519 4.736 RESID 68 (G): H 9.707 9.707 8.444 1.263 RESID 69 (V): N 126.541 126.541 114.379 12.162 RESID 69 (V): HA 3.807 3.807 4.562 -0.755 RESID 69 (V): H 9.118 9.118 7.006 2.112 RESID 71 (D): N 119.114 119.114 126.242 -7.128 RESID 71 (D): HA 4.483 4.483 4.692 -0.209 RESID 71 (D): H 8.067 8.067 8.519 -0.452 RESID 72 (V): N 112.988 112.988 119.163 -6.175 RESID 72 (V): HA 4.281 4.281 4.161 0.120 RESID 72 (V): H 6.438 6.438 7.017 -0.579 RESID 73 (A): N 125.902 125.902 125.800 0.102 RESID 73 (A): HA 4.267 4.267 4.355 -0.088 RESID 73 (A): H 8.171 8.171 8.372 -0.201 RESID 74 (E): N 120.835 120.835 124.250 -3.415 RESID 74 (E): HA 4.083 4.083 4.418 -0.335 RESID 74 (E): H 8.385 8.385 7.850 0.535 RESID 75 (Y): N 121.820 121.820 120.153 1.667 RESID 75 (Y): HA 4.394 4.394 4.267 0.127 RESID 75 (Y): H 8.102 8.102 8.884 -0.782 RESID 76 (S): N 117.881 117.881 114.365 3.516 RESID 76 (S): H 7.718 7.718 8.659 -0.941 RESID 77 (L): N 123.835 123.835 122.877 0.958 RESID 77 (L): HA 4.092 4.092 4.551 -0.459 RESID 77 (L): H 8.033 8.033 7.791 0.242 RESID 78 (F): N 118.893 118.893 123.863 -4.970 RESID 78 (F): HA 4.845 4.845 4.558 0.287 RESID 78 (F): H 7.822 7.822 8.412 -0.590 RESID 79 (P): HA 4.331 4.331 4.170 0.161 RESID 80 (N): N 118.184 118.184 121.595 -3.411 RESID 80 (N): HA 4.680 4.680 4.627 0.053 RESID 80 (N): H 8.106 8.106 8.153 -0.047 RESID 81 (S): HA 4.636 4.636 4.559 0.077 RESID 83 (K): N 114.696 114.696 118.290 -3.594 RESID 83 (K): HA 4.223 4.223 4.738 -0.515 RESID 83 (K): H 7.361 7.361 7.947 -0.586 RESID 84 (W): N 122.459 122.459 122.040 0.419 RESID 84 (W): HA 4.003 4.003 4.755 -0.752 RESID 84 (W): H 8.020 8.020 8.461 -0.441 RESID 85 (T): N 113.482 113.482 116.442 -2.960 RESID 85 (T): HA 4.586 4.586 4.307 0.279 RESID 85 (T): H 8.833 8.833 8.662 0.171 RESID 86 (S): N 117.316 117.316 114.707 2.609 RESID 86 (S): HA 4.665 4.665 4.589 0.076 RESID 86 (S): H 7.724 7.724 7.870 -0.146 RESID 87 (K): N 120.411 120.411 125.143 -4.732 RESID 87 (K): HA 4.139 4.139 3.946 0.193 RESID 87 (K): H 8.312 8.312 8.678 -0.366 RESID 88 (V): N 117.674 117.674 121.244 -3.570 RESID 88 (V): HA 4.651 4.651 4.296 0.355 RESID 88 (V): H 7.425 7.425 7.165 0.260 RESID 89 (V): N 131.493 131.493 128.448 3.045 RESID 89 (V): HA 4.141 4.141 4.567 -0.426 RESID 89 (V): H 8.574 8.574 8.489 0.085 RESID 90 (T): N 118.245 118.245 114.773 3.472 RESID 90 (T): HA 5.627 5.627 5.457 0.170 RESID 90 (T): H 9.021 9.021 9.584 -0.563 RESID 91 (Y): N 118.267 118.267 118.843 -0.576 RESID 91 (Y): HA 5.674 5.674 5.572 0.102 RESID 91 (Y): H 8.555 8.555 8.436 0.119 RESID 92 (R): N 120.260 120.260 121.310 -1.050 RESID 92 (R): HA 4.646 4.646 5.033 -0.387 RESID 92 (R): H 8.513 8.513 9.048 -0.535 RESID 93 (I): N 128.361 128.361 126.970 1.391 RESID 93 (I): HA 4.619 4.619 4.704 -0.085 RESID 93 (I): H 8.878 8.878 8.959 -0.081 RESID 94 (V): N 126.374 126.374 127.557 -1.183 RESID 94 (V): HA 4.000 4.000 4.112 -0.112 RESID 94 (V): H 9.492 9.492 8.995 0.497 RESID 95 (S): N 113.303 113.303 113.711 -0.408 RESID 95 (S): HA 4.705 4.705 4.857 -0.152 RESID 95 (S): H 7.431 7.431 7.692 -0.261 RESID 96 (Y): N 117.054 117.054 116.211 0.843 RESID 96 (Y): H 8.255 8.255 7.753 0.502 RESID 98 (R): N 128.445 128.445 122.127 6.318 RESID 98 (R): HA 4.338 4.338 4.227 0.111 RESID 98 (R): H 8.964 8.964 8.348 0.616 RESID 99 (D): N 120.412 120.412 119.484 0.928 RESID 99 (D): HA 4.335 4.335 4.534 -0.199 RESID 99 (D): H 8.695 8.695 8.541 0.154 RESID 100 (L): N 116.851 116.851 120.180 -3.329 RESID 100 (L): HA 4.933 4.933 4.847 0.086 RESID 100 (L): H 6.902 6.902 7.439 -0.537 RESID 102 (H): HA 4.167 4.167 3.876 0.291 RESID 103 (I): N 115.469 115.469 113.526 1.943 RESID 103 (I): HA 4.173 4.173 3.585 0.588 RESID 103 (I): H 8.296 8.296 7.944 0.352 RESID 104 (T): N 119.413 119.413 112.886 6.527 RESID 104 (T): HA 4.019 4.019 4.153 -0.134 RESID 104 (T): H 6.915 6.915 8.155 -1.240 RESID 105 (V): N 123.232 123.232 120.583 2.649 RESID 105 (V): HA 3.414 3.414 3.532 -0.118 RESID 105 (V): H 7.379 7.379 7.216 0.163 RESID 106 (D): N 120.160 120.160 119.444 0.716 RESID 106 (D): H 8.615 8.615 8.094 0.521 RESID 107 (R): N 121.041 121.041 117.845 3.196 RESID 107 (R): HA 4.090 4.090 4.170 -0.080 RESID 107 (R): H 8.372 8.372 7.569 0.803 RESID 108 (L): N 121.644 121.644 118.582 3.062 RESID 108 (L): HA 4.253 4.253 4.279 -0.026 RESID 108 (L): H 8.768 8.768 7.819 0.949 RESID 109 (V): N 120.347 120.347 117.302 3.045 RESID 109 (V): HA 3.371 3.371 3.648 -0.277 RESID 109 (V): H 8.762 8.762 7.692 1.070 RESID 110 (S): N 112.949 112.949 116.164 -3.215 RESID 110 (S): HA 4.270 4.270 4.036 0.234 RESID 110 (S): H 7.605 7.605 7.871 -0.266 RESID 111 (K): N 122.434 122.434 122.191 0.243 RESID 111 (K): HA 4.042 4.042 4.082 -0.040 RESID 111 (K): H 8.146 8.146 7.499 0.647 RESID 112 (A): N 124.099 124.099 122.533 1.566 RESID 112 (A): HA 4.077 4.077 3.934 0.143 RESID 112 (A): H 8.270 8.270 8.041 0.229 RESID 113 (L): N 116.251 116.251 116.587 -0.336 RESID 113 (L): HA 3.722 3.722 3.968 -0.246 RESID 113 (L): H 8.019 8.019 8.086 -0.067 RESID 114 (N): N 116.659 116.659 116.406 0.253 RESID 114 (N): HA 4.529 4.529 4.579 -0.050 RESID 114 (N): H 8.197 8.197 7.540 0.657 RESID 115 (M): N 122.118 122.118 119.271 2.847 RESID 115 (M): HA 4.013 4.013 4.160 -0.147 RESID 115 (M): H 7.918 7.918 7.351 0.567 RESID 116 (W): N 117.117 117.117 117.089 0.028 RESID 116 (W): HA 4.510 4.510 4.698 -0.188 RESID 116 (W): H 6.773 6.773 7.280 -0.507 RESID 117 (G): N 104.656 104.656 105.746 -1.090 RESID 117 (G): H 9.305 9.305 8.328 0.977 RESID 118 (K): N 118.567 118.567 118.902 -0.335 RESID 118 (K): HA 4.177 4.177 4.364 -0.187 RESID 118 (K): H 7.947 7.947 7.569 0.378 RESID 119 (E): N 113.899 113.899 118.764 -4.865 RESID 119 (E): HA 4.808 4.808 4.376 0.432 RESID 119 (E): H 7.773 7.773 8.177 -0.404 RESID 120 (I): N 111.215 111.215 119.029 -7.814 RESID 120 (I): HA 5.321 5.321 4.880 0.441 RESID 120 (I): H 7.528 7.528 7.608 -0.080 RESID 121 (P): HA 4.621 4.621 4.499 0.122 RESID 122 (L): N 121.481 121.481 122.504 -1.023 RESID 122 (L): HA 4.292 4.292 4.159 0.133 RESID 122 (L): H 6.815 6.815 8.077 -1.262 RESID 123 (H): N 120.769 120.769 124.414 -3.645 RESID 123 (H): HA 4.592 4.592 4.567 0.025 RESID 123 (H): H 7.709 7.709 8.661 -0.952 RESID 124 (F): N 120.530 120.530 122.534 -2.004 RESID 124 (F): HA 5.812 5.812 5.681 0.131 RESID 124 (F): H 8.306 8.306 8.711 -0.405 RESID 125 (R): N 123.891 123.891 124.066 -0.175 RESID 125 (R): HA 4.653 4.653 4.734 -0.081 RESID 125 (R): H 8.408 8.408 9.015 -0.608 RESID 126 (K): N 130.178 130.178 125.824 4.354 RESID 126 (K): HA 3.361 3.361 3.799 -0.438 RESID 126 (K): H 8.468 8.468 8.321 0.147 RESID 127 (V): N 125.180 125.180 124.352 0.828 RESID 127 (V): HA 4.508 4.508 4.210 0.298 RESID 127 (V): H 8.679 8.679 8.304 0.375 RESID 128 (V): N 117.584 117.584 120.346 -2.762 RESID 128 (V): HA 4.286 4.286 4.494 -0.208 RESID 128 (V): H 8.469 8.469 8.229 0.240 RESID 129 (W): N 119.805 119.805 119.718 0.087 RESID 129 (W): HA 4.686 4.686 4.939 -0.253 RESID 129 (W): H 7.447 7.447 7.370 0.077 RESID 130 (G): N 109.844 109.844 111.455 -1.611 RESID 130 (G): H 8.072 8.072 8.336 -0.264 RESID 131 (T): N 116.125 116.125 113.102 3.023 RESID 131 (T): HA 4.123 4.123 4.361 -0.238 RESID 131 (T): H 8.196 8.196 8.234 -0.038 RESID 132 (A): N 129.613 129.613 128.415 1.198 RESID 132 (A): HA 4.511 4.511 4.509 0.002 RESID 132 (A): H 7.919 7.919 8.223 -0.304 RESID 133 (D): N 123.004 123.004 121.426 1.578 RESID 133 (D): HA 4.442 4.442 4.690 -0.248 RESID 133 (D): H 8.248 8.248 8.593 -0.345 RESID 134 (I): N 125.478 125.478 122.276 3.202 RESID 134 (I): HA 4.093 4.093 4.528 -0.435 RESID 134 (I): H 8.804 8.804 8.439 0.365 RESID 135 (M): N 127.471 127.471 127.895 -0.424 RESID 135 (M): HA 5.194 5.194 5.166 0.028 RESID 135 (M): H 7.437 7.437 9.329 -1.892 RESID 136 (I): N 125.040 125.040 125.008 0.032 RESID 136 (I): HA 5.577 5.577 4.927 0.650 RESID 136 (I): H 9.085 9.085 9.122 -0.037 RESID 137 (G): N 112.059 112.059 113.900 -1.841 RESID 137 (G): H 8.568 8.568 8.933 -0.365 RESID 138 (F): N 119.447 119.447 120.473 -1.026 RESID 138 (F): HA 5.454 5.454 5.656 -0.202 RESID 138 (F): H 7.861 7.861 8.596 -0.735 RESID 139 (A): N 123.657 123.657 124.319 -0.662 RESID 139 (A): HA 4.735 4.735 4.708 0.027 RESID 139 (A): H 8.939 8.939 9.167 -0.228 RESID 140 (R): N 118.688 118.688 119.702 -1.014 RESID 140 (R): HA 5.074 5.074 4.849 0.225 RESID 140 (R): H 8.563 8.563 8.685 -0.122 RESID 141 (G): N 108.964 108.964 108.595 0.369 RESID 141 (G): H 9.018 9.018 9.179 -0.161 RESID 143 (H): N 120.218 120.218 114.300 5.918 RESID 143 (H): H 8.998 8.998 7.922 1.076 RESID 145 (D): N 117.684 117.684 120.480 -2.796 RESID 145 (D): HA 4.700 4.700 4.779 -0.079 RESID 145 (D): H 7.088 7.088 7.746 -0.658 RESID 146 (S): HA 4.140 4.140 4.062 0.078 RESID 146 (S): H 8.220 8.220 8.460 -0.240 RESID 147 (Y): N 120.867 120.867 115.679 5.188 RESID 147 (Y): HA 4.788 4.788 4.235 0.553 RESID 147 (Y): H 7.459 7.459 8.087 -0.628 RESID 149 (F): N 120.630 120.630 119.789 0.841 RESID 149 (F): H 8.018 8.018 8.323 -0.305 RESID 150 (D): N 115.626 115.626 118.002 -2.376 RESID 150 (D): HA 4.843 4.843 4.027 0.816 RESID 150 (D): H 7.543 7.543 7.490 0.053 RESID 151 (G): N 110.700 110.700 110.143 0.557 RESID 151 (G): H 9.074 9.074 8.178 0.896 RESID 152 (P): HA 4.026 4.026 4.245 -0.219 RESID 153 (G): N 118.786 118.786 113.916 4.870 RESID 153 (G): H 11.385 11.385 8.841 2.544 RESID 154 (N): N 120.613 120.613 119.084 1.529 RESID 154 (N): HA 4.198 4.198 4.287 -0.089 RESID 154 (N): H 9.225 9.225 8.243 0.982 RESID 155 (T): N 118.700 118.700 113.557 5.143 RESID 155 (T): HA 5.542 5.542 4.344 1.198 RESID 155 (T): H 9.519 9.519 8.283 1.236 RESID 156 (L): N 122.765 122.765 117.627 5.138 RESID 156 (L): HA 4.942 4.942 5.115 -0.173 RESID 156 (L): H 8.500 8.500 8.229 0.271 RESID 157 (A): N 115.545 115.545 118.670 -3.125 RESID 157 (A): HA 5.007 5.007 4.643 0.364 RESID 157 (A): H 7.545 7.545 7.495 0.050 RESID 158 (H): N 111.868 111.868 115.957 -4.089 RESID 158 (H): HA 4.617 4.617 4.767 -0.150 RESID 158 (H): H 8.774 8.774 8.516 0.258 RESID 159 (A): N 118.565 118.565 125.648 -7.083 RESID 159 (A): HA 4.657 4.657 4.835 -0.178 RESID 159 (A): H 6.114 6.114 8.099 -1.985 RESID 160 (F): N 118.042 118.042 121.282 -3.240 RESID 160 (F): HA 4.481 4.481 4.794 -0.313 RESID 160 (F): H 7.897 7.897 8.489 -0.592 RESID 161 (A): N 123.548 123.548 125.397 -1.849 RESID 161 (A): HA 4.483 4.483 4.469 0.014 RESID 161 (A): H 8.089 8.089 8.592 -0.503 RESID 162 (P): HA 2.871 2.871 3.610 -0.739 RESID 163 (G): N 107.255 107.255 107.710 -0.455 RESID 163 (G): H 5.992 5.992 6.949 -0.957 RESID 165 (G): H 9.149 9.149 8.591 0.558 RESID 166 (L): HA 4.153 4.153 4.166 -0.013 RESID 167 (G): N 103.338 103.338 103.776 -0.438 RESID 167 (G): H 7.774 7.774 7.225 0.549 RESID 168 (G): N 121.031 121.031 109.512 11.519 RESID 168 (G): H 7.685 7.685 8.224 -0.539 RESID 169 (D): N 123.703 123.703 121.382 2.321 RESID 169 (D): H 8.578 8.578 7.871 0.707 RESID 170 (A): N 119.569 119.569 121.079 -1.510 RESID 170 (A): HA 4.704 4.704 4.776 -0.072 RESID 170 (A): H 8.371 8.371 8.793 -0.422 RESID 171 (H): N 120.286 120.286 121.899 -1.613 RESID 171 (H): HA 5.730 5.730 5.211 0.519 RESID 171 (H): H 8.513 8.513 8.665 -0.152 RESID 172 (F): N 120.919 120.919 122.727 -1.808 RESID 172 (F): H 8.457 8.457 9.198 -0.741 RESID 173 (D): N 123.993 123.993 122.479 1.514 RESID 173 (D): HA 3.896 3.896 5.123 -1.227 RESID 173 (D): H 7.915 7.915 9.243 -1.328 RESID 174 (E): N 132.684 132.684 127.243 5.441 RESID 174 (E): H 9.461 9.461 9.156 0.305 RESID 175 (D): N 117.313 117.313 118.530 -1.217 RESID 175 (D): HA 4.797 4.797 4.787 0.010 RESID 175 (D): H 8.756 8.756 8.182 0.574 RESID 176 (E): N 116.511 116.511 119.604 -3.093 RESID 176 (E): H 7.154 7.154 7.638 -0.484 RESID 177 (R): N 121.920 121.920 123.467 -1.547 RESID 177 (R): HA 4.625 4.625 4.383 0.242 RESID 177 (R): H 7.555 7.555 8.244 -0.689 RESID 178 (W): N 129.182 129.182 125.922 3.260 RESID 178 (W): HA 5.113 5.113 5.776 -0.663 RESID 178 (W): H 8.788 8.788 8.604 0.184 RESID 179 (T): N 112.874 112.874 114.107 -1.233 RESID 179 (T): HA 5.015 5.015 4.666 0.349 RESID 179 (T): H 8.946 8.946 8.481 0.465 RESID 180 (D): N 121.969 121.969 122.484 -0.515 RESID 180 (D): HA 4.422 4.422 4.896 -0.474 RESID 180 (D): H 8.478 8.478 8.377 0.101 RESID 181 (G): N 110.059 110.059 108.078 1.981 RESID 181 (G): H 8.572 8.572 8.211 0.361 RESID 182 (S): N 115.564 115.564 114.944 0.620 RESID 182 (S): HA 4.599 4.599 4.450 0.149 RESID 182 (S): H 8.173 8.173 7.758 0.415 RESID 183 (S): N 117.066 117.066 115.603 1.463 RESID 183 (S): H 7.819 7.819 8.274 -0.455 RESID 184 (L): N 121.954 121.954 118.700 3.254 RESID 184 (L): HA 4.362 4.362 4.540 -0.178 RESID 184 (L): H 8.104 8.104 7.280 0.824 RESID 185 (G): N 108.989 108.989 106.760 2.229 RESID 185 (G): H 7.954 7.954 7.203 0.751 RESID 186 (I): N 123.084 123.084 120.649 2.435 RESID 186 (I): HA 3.779 3.779 4.086 -0.307 RESID 186 (I): H 8.878 8.878 8.531 0.347 RESID 187 (N): N 126.999 126.999 125.743 1.256 RESID 187 (N): HA 4.396 4.396 4.874 -0.478 RESID 187 (N): H 8.575 8.575 8.940 -0.365 RESID 188 (F): N 129.819 129.819 128.781 1.038 RESID 188 (F): HA 4.591 4.591 4.610 -0.019 RESID 188 (F): H 9.365 9.365 8.532 0.833 RESID 189 (L): N 119.292 119.292 123.181 -3.889 RESID 189 (L): HA 3.833 3.833 3.757 0.076 RESID 189 (L): H 8.551 8.551 8.012 0.539 RESID 191 (A): N 120.347 120.347 122.199 -1.852 RESID 191 (A): HA 4.297 4.297 3.907 0.390 RESID 191 (A): H 7.973 7.973 8.248 -0.275 RESID 192 (A): N 121.365 121.365 119.996 1.369 RESID 192 (A): HA 4.017 4.017 4.113 -0.096 RESID 192 (A): H 9.258 9.258 8.188 1.070 RESID 193 (T): N 117.027 117.027 114.085 2.942 RESID 193 (T): HA 3.825 3.825 4.107 -0.282 RESID 193 (T): H 8.209 8.209 8.091 0.118 RESID 194 (H): N 120.231 120.231 120.798 -0.567 RESID 194 (H): HA 4.233 4.233 4.559 -0.326 RESID 194 (H): H 7.805 7.805 7.731 0.074 RESID 195 (A): N 121.346 121.346 122.379 -1.033 RESID 195 (A): HA 4.180 4.180 4.288 -0.108 RESID 195 (A): H 8.693 8.693 8.081 0.612 RESID 196 (L): N 114.951 114.951 116.942 -1.991 RESID 196 (L): HA 4.158 4.158 4.423 -0.265 RESID 196 (L): H 8.714 8.714 8.400 0.314 RESID 197 (G): N 107.954 107.954 108.592 -0.638 RESID 197 (G): H 7.540 7.540 8.188 -0.648 RESID 198 (H): N 121.996 121.996 120.585 1.411 RESID 198 (H): HA 4.809 4.809 4.344 0.465 RESID 198 (H): H 7.205 7.205 7.747 -0.542 RESID 199 (S): N 118.570 118.570 113.749 4.821 RESID 199 (S): HA 4.448 4.448 4.635 -0.187 RESID 199 (S): H 7.886 7.886 7.971 -0.085 RESID 200 (L): N 114.779 114.779 117.686 -2.907 RESID 200 (L): H 7.106 7.106 7.330 -0.224 RESID 201 (G): N 108.350 108.350 104.769 3.581 RESID 201 (G): H 8.213 8.213 7.481 0.732 RESID 202 (M): N 119.623 119.623 120.036 -0.413 RESID 202 (M): HA 4.484 4.484 4.519 -0.035 RESID 202 (M): H 8.189 8.189 7.792 0.397 RESID 203 (G): N 109.770 109.770 107.847 1.923 RESID 203 (G): H 8.413 8.413 8.366 0.047 RESID 204 (H): N 115.793 115.793 117.150 -1.357 RESID 204 (H): HA 5.374 5.374 4.688 0.686 RESID 204 (H): H 8.383 8.383 8.421 -0.038 RESID 205 (S): N 115.497 115.497 113.714 1.783 RESID 205 (S): HA 4.721 4.721 4.771 -0.050 RESID 205 (S): H 7.223 7.223 8.539 -1.316 RESID 206 (S): N 119.268 119.268 118.070 1.198 RESID 206 (S): HA 3.721 3.721 4.621 -0.900 RESID 206 (S): H 8.290 8.290 8.646 -0.356 RESID 207 (D): N 126.656 126.656 122.961 3.695 RESID 207 (D): H 8.541 8.541 7.828 0.713 RESID 209 (N): N 115.911 115.911 116.545 -0.634 RESID 209 (N): HA 4.616 4.616 4.707 -0.091 RESID 209 (N): H 8.374 8.374 7.922 0.452 RESID 210 (A): N 124.929 124.929 123.093 1.836 RESID 210 (A): HA 4.154 4.154 4.452 -0.298 RESID 210 (A): H 8.182 8.182 7.164 1.018 RESID 211 (V): N 130.383 130.383 120.778 9.605 RESID 211 (V): HA 4.250 4.250 3.694 0.556 RESID 211 (V): H 11.554 11.554 8.665 2.889 RESID 212 (M): N 113.319 113.319 114.760 -1.441 RESID 212 (M): H 7.741 7.741 7.987 -0.246 RESID 213 (Y): N 130.006 130.006 122.822 7.184 RESID 213 (Y): H 7.899 7.899 7.638 0.261 RESID 215 (T): N 104.747 104.747 110.281 -5.534 RESID 215 (T): HA 4.404 4.404 4.336 0.068 RESID 215 (T): H 6.402 6.402 7.561 -1.159 RESID 216 (Y): N 124.699 124.699 124.686 0.013 RESID 216 (Y): H 8.341 8.341 7.859 0.482 RESID 217 (G): N 116.288 116.288 112.918 3.370 RESID 217 (G): H 7.685 7.685 8.313 -0.628 RESID 218 (N): N 119.920 119.920 115.900 4.020 RESID 218 (N): HA 4.620 4.620 4.944 -0.324 RESID 218 (N): H 8.221 8.221 8.582 -0.361 RESID 219 (G): N 109.601 109.601 107.543 2.058 RESID 219 (G): H 8.072 8.072 7.816 0.256 RESID 220 (D): N 123.006 123.006 121.483 1.523 RESID 220 (D): H 8.280 8.280 8.289 -0.009 RESID 222 (Q): N 116.642 116.642 121.084 -4.442 RESID 222 (Q): H 8.215 8.215 8.494 -0.279 RESID 223 (N): N 118.361 118.361 118.081 0.280 RESID 223 (N): H 7.970 7.970 8.070 -0.100 RESID 225 (K): N 122.215 122.215 126.810 -4.595 RESID 225 (K): HA 4.416 4.416 4.324 0.092 RESID 225 (K): H 7.656 7.656 7.592 0.064 RESID 226 (L): N 119.165 119.165 121.258 -2.093 RESID 226 (L): HA 4.088 4.088 4.409 -0.321 RESID 226 (L): H 7.984 7.984 8.247 -0.263 RESID 227 (S): N 120.520 120.520 115.405 5.115 RESID 227 (S): HA 4.676 4.676 4.439 0.237 RESID 227 (S): H 9.646 9.646 8.529 1.117 RESID 228 (Q): HA 4.674 4.674 4.157 0.517 RESID 229 (D): HA 4.374 4.374 4.437 -0.063 RESID 229 (D): H 8.113 8.113 7.999 0.114 RESID 230 (D): N 119.878 119.878 118.895 0.983 RESID 230 (D): HA 4.338 4.338 4.464 -0.126 RESID 230 (D): H 7.397 7.397 7.662 -0.265 RESID 231 (I): N 120.389 120.389 119.092 1.297 RESID 231 (I): HA 3.655 3.655 3.860 -0.205 RESID 231 (I): H 8.100 8.100 7.367 0.733 RESID 232 (K): N 119.084 119.084 120.298 -1.214 RESID 232 (K): HA 4.095 4.095 4.070 0.025 RESID 232 (K): H 8.581 8.581 7.672 0.909 RESID 233 (G): N 106.424 106.424 106.986 -0.562 RESID 233 (G): H 8.061 8.061 7.564 0.497 RESID 234 (I): N 125.166 125.166 120.725 4.441 RESID 234 (I): H 8.517 8.517 7.624 0.893 RESID 235 (Q): N 122.969 122.969 119.445 3.524 RESID 235 (Q): HA 4.381 4.381 4.078 0.303 RESID 235 (Q): H 8.291 8.291 7.853 0.438 RESID 236 (K): N 123.770 123.770 117.051 6.719 RESID 236 (K): H 8.035 8.035 8.011 0.024 RESID 237 (L): N 116.854 116.854 117.356 -0.502 RESID 237 (L): HA 3.959 3.959 4.011 -0.052 RESID 237 (L): H 6.886 6.886 7.361 -0.475 RESID 238 (Y): N 112.132 112.132 114.441 -2.309 RESID 238 (Y): HA 4.626 4.626 4.618 0.008 RESID 238 (Y): H 7.459 7.459 7.691 -0.232 RESID 239 (G): N 110.898 110.898 107.181 3.717 RESID 239 (G): H 8.442 8.442 8.019 0.423 RESID 240 (K): N 114.400 114.400 120.629 -6.229 RESID 240 (K): HA 4.804 4.804 4.425 0.379 RESID 240 (K): H 7.865 7.865 8.445 -0.580 RESID 241 (R): N 123.851 123.851 124.028 -0.177 RESID 241 (R): H 7.760 7.760 8.510 -0.750 RESID 242 (S): N 135.647 135.647 115.515 20.132 RESID 242 (S): H 9.158 9.158 8.644 0.514 N HA C CA CB H RESID 4 (A): 4.063 ----- ----- ----- ----- -0.153 RESID 5 (G): 4.706 ----- ----- ----- ----- 0.401 RESID 6 (G): 0.421 ----- ----- ----- ----- 0.294 RESID 7 (M): -0.462 ----- ----- ----- ----- 0.331 RESID 8 (S): 1.925 -0.335 ----- ----- ----- 0.396 RESID 9 (E): 0.786 0.193 ----- ----- ----- -0.071 RESID 10 (L): 2.110 ----- ----- ----- ----- -0.053 RESID 11 (Q): 1.281 0.182 ----- ----- ----- 0.041 RESID 12 (W): -0.390 ----- ----- ----- ----- 0.296 RESID 13 (E): 3.835 ----- ----- ----- ----- 0.060 RESID 14 (Q): 3.041 -0.054 ----- ----- ----- 0.370 RESID 15 (A): -1.178 0.326 ----- ----- ----- 0.476 RESID 16 (Q): 0.241 -0.276 ----- ----- ----- -0.092 RESID 17 (D): 0.715 0.132 ----- ----- ----- -0.174 RESID 18 (Y): 3.099 ----- ----- ----- ----- 0.859 RESID 19 (L): -1.827 0.336 ----- ----- ----- 1.079 RESID 20 (K): 9.206 -0.093 ----- ----- ----- 1.606 RESID 21 (R): -1.007 -0.600 ----- ----- ----- 0.936 RESID 22 (F): -4.429 ----- ----- ----- ----- 1.091 RESID 23 (Y): -0.560 ----- ----- ----- ----- 0.133 RESID 24 (L): -1.917 0.173 ----- ----- ----- -0.337 RESID 25 (Y): 6.037 -0.523 ----- ----- ----- 0.506 RESID 26 (D): 9.937 -0.270 ----- ----- ----- -0.255 RESID 28 (E): 1.542 -0.119 ----- ----- ----- 0.257 RESID 29 (T): -0.457 -0.085 ----- ----- ----- -0.177 RESID 30 (K): 1.043 -0.153 ----- ----- ----- 0.738 RESID 32 (A): -0.115 0.113 ----- ----- ----- -0.260 RESID 33 (N): -0.744 0.195 ----- ----- ----- 0.316 RESID 34 (S): 0.575 0.272 ----- ----- ----- 0.211 RESID 35 (L): 2.249 -0.651 ----- ----- ----- 0.422 RESID 36 (E): -0.477 -0.068 ----- ----- ----- 0.353 RESID 37 (A): -0.507 -0.082 ----- ----- ----- -0.394 RESID 38 (K): 0.780 0.242 ----- ----- ----- 0.146 RESID 39 (L): 2.223 -0.206 ----- ----- ----- 1.033 RESID 40 (K): -0.770 0.711 ----- ----- ----- 0.221 RESID 41 (E): 2.095 -0.142 ----- ----- ----- -0.213 RESID 42 (M): 3.667 -0.055 ----- ----- ----- -0.101 RESID 43 (Q): 1.941 -0.205 ----- ----- ----- 0.380 RESID 44 (K): -1.398 -0.199 ----- ----- ----- 0.613 RESID 45 (F): 3.845 -0.418 ----- ----- ----- 0.157 RESID 46 (F): -3.441 0.270 ----- ----- ----- -0.290 RESID 47 (G): 4.483 ----- ----- ----- ----- 0.385 RESID 48 (L): -1.056 ----- ----- ----- ----- 0.463 RESID 49 (P): ----- -0.151 ----- ----- ----- ----- RESID 50 (I): 6.254 ----- ----- ----- ----- 0.688 RESID 51 (T): -2.221 ----- ----- ----- ----- -0.548 RESID 52 (G): -1.993 ----- ----- ----- ----- 0.151 RESID 53 (M): -3.430 -0.661 ----- ----- ----- -0.986 RESID 54 (L): -3.484 -1.168 ----- ----- ----- -0.492 RESID 55 (N): -6.996 -0.212 ----- ----- ----- -1.852 RESID 56 (S): -0.371 0.504 ----- ----- ----- -0.751 RESID 57 (R): 0.152 0.219 ----- ----- ----- 0.074 RESID 58 (V): 1.749 -0.288 ----- ----- ----- -0.095 RESID 59 (I): -0.575 -0.108 ----- ----- ----- -0.152 RESID 60 (E): -0.771 ----- ----- ----- ----- 0.356 RESID 61 (I): 4.787 0.206 ----- ----- ----- -0.391 RESID 62 (M): 2.388 -0.937 ----- ----- ----- 0.442 RESID 63 (Q): 0.741 -0.312 ----- ----- ----- -0.336 RESID 64 (K): -0.636 -0.002 ----- ----- ----- 0.429 RESID 66 (R): -6.460 0.076 ----- ----- ----- 0.421 RESID 67 (C): 3.067 -0.220 ----- ----- ----- -0.575 RESID 68 (G): 4.736 ----- ----- ----- ----- 1.263 RESID 69 (V): 12.162 -0.755 ----- ----- ----- 2.112 RESID 71 (D): -7.128 -0.209 ----- ----- ----- -0.452 RESID 72 (V): -6.175 0.120 ----- ----- ----- -0.579 RESID 73 (A): 0.102 -0.088 ----- ----- ----- -0.201 RESID 74 (E): -3.415 -0.335 ----- ----- ----- 0.535 RESID 75 (Y): 1.667 0.127 ----- ----- ----- -0.782 RESID 76 (S): 3.516 ----- ----- ----- ----- -0.941 RESID 77 (L): 0.958 -0.459 ----- ----- ----- 0.242 RESID 78 (F): -4.970 0.287 ----- ----- ----- -0.590 RESID 79 (P): ----- 0.161 ----- ----- ----- ----- RESID 80 (N): -3.411 0.053 ----- ----- ----- -0.047 RESID 81 (S): ----- 0.077 ----- ----- ----- ----- RESID 83 (K): -3.594 -0.515 ----- ----- ----- -0.586 RESID 84 (W): 0.419 -0.752 ----- ----- ----- -0.441 RESID 85 (T): -2.960 0.279 ----- ----- ----- 0.171 RESID 86 (S): 2.609 0.076 ----- ----- ----- -0.146 RESID 87 (K): -4.732 0.193 ----- ----- ----- -0.366 RESID 88 (V): -3.570 0.355 ----- ----- ----- 0.260 RESID 89 (V): 3.045 -0.426 ----- ----- ----- 0.085 RESID 90 (T): 3.472 0.170 ----- ----- ----- -0.563 RESID 91 (Y): -0.576 0.102 ----- ----- ----- 0.119 RESID 92 (R): -1.050 -0.387 ----- ----- ----- -0.535 RESID 93 (I): 1.391 -0.085 ----- ----- ----- -0.081 RESID 94 (V): -1.183 -0.112 ----- ----- ----- 0.497 RESID 95 (S): -0.408 -0.152 ----- ----- ----- -0.261 RESID 96 (Y): 0.843 ----- ----- ----- ----- 0.502 RESID 98 (R): 6.318 0.111 ----- ----- ----- 0.616 RESID 99 (D): 0.928 -0.199 ----- ----- ----- 0.154 RESID 100 (L): -3.329 0.086 ----- ----- ----- -0.537 RESID 102 (H): ----- 0.291 ----- ----- ----- ----- RESID 103 (I): 1.943 0.588 ----- ----- ----- 0.352 RESID 104 (T): 6.527 -0.134 ----- ----- ----- -1.240 RESID 105 (V): 2.649 -0.118 ----- ----- ----- 0.163 RESID 106 (D): 0.716 ----- ----- ----- ----- 0.521 RESID 107 (R): 3.196 -0.080 ----- ----- ----- 0.803 RESID 108 (L): 3.062 -0.026 ----- ----- ----- 0.949 RESID 109 (V): 3.045 -0.277 ----- ----- ----- 1.070 RESID 110 (S): -3.215 0.234 ----- ----- ----- -0.266 RESID 111 (K): 0.243 -0.040 ----- ----- ----- 0.647 RESID 112 (A): 1.566 0.143 ----- ----- ----- 0.229 RESID 113 (L): -0.336 -0.246 ----- ----- ----- -0.067 RESID 114 (N): 0.253 -0.050 ----- ----- ----- 0.657 RESID 115 (M): 2.847 -0.147 ----- ----- ----- 0.567 RESID 116 (W): 0.028 -0.188 ----- ----- ----- -0.507 RESID 117 (G): -1.090 ----- ----- ----- ----- 0.977 RESID 118 (K): -0.335 -0.187 ----- ----- ----- 0.378 RESID 119 (E): -4.865 0.432 ----- ----- ----- -0.404 RESID 120 (I): -7.814 0.441 ----- ----- ----- -0.080 RESID 121 (P): ----- 0.122 ----- ----- ----- ----- RESID 122 (L): -1.023 0.133 ----- ----- ----- -1.262 RESID 123 (H): -3.645 0.025 ----- ----- ----- -0.952 RESID 124 (F): -2.004 0.131 ----- ----- ----- -0.405 RESID 125 (R): -0.175 -0.081 ----- ----- ----- -0.608 RESID 126 (K): 4.354 -0.438 ----- ----- ----- 0.147 RESID 127 (V): 0.828 0.298 ----- ----- ----- 0.375 RESID 128 (V): -2.762 -0.208 ----- ----- ----- 0.240 RESID 129 (W): 0.087 -0.253 ----- ----- ----- 0.077 RESID 130 (G): -1.611 ----- ----- ----- ----- -0.264 RESID 131 (T): 3.023 -0.238 ----- ----- ----- -0.038 RESID 132 (A): 1.198 0.002 ----- ----- ----- -0.304 RESID 133 (D): 1.578 -0.248 ----- ----- ----- -0.345 RESID 134 (I): 3.202 -0.435 ----- ----- ----- 0.365 RESID 135 (M): -0.424 0.028 ----- ----- ----- -1.892 RESID 136 (I): 0.032 0.650 ----- ----- ----- -0.037 RESID 137 (G): -1.841 ----- ----- ----- ----- -0.365 RESID 138 (F): -1.026 -0.202 ----- ----- ----- -0.735 RESID 139 (A): -0.662 0.027 ----- ----- ----- -0.228 RESID 140 (R): -1.014 0.225 ----- ----- ----- -0.122 RESID 141 (G): 0.369 ----- ----- ----- ----- -0.161 RESID 143 (H): 5.918 ----- ----- ----- ----- 1.076 RESID 145 (D): -2.796 -0.079 ----- ----- ----- -0.658 RESID 146 (S): ----- 0.078 ----- ----- ----- -0.240 RESID 147 (Y): 5.188 0.553 ----- ----- ----- -0.628 RESID 149 (F): 0.841 ----- ----- ----- ----- -0.305 RESID 150 (D): -2.376 0.816 ----- ----- ----- 0.053 RESID 151 (G): 0.557 ----- ----- ----- ----- 0.896 RESID 152 (P): ----- -0.219 ----- ----- ----- ----- RESID 153 (G): 4.870 ----- ----- ----- ----- 2.544 RESID 154 (N): 1.529 -0.089 ----- ----- ----- 0.982 RESID 155 (T): 5.143 1.198 ----- ----- ----- 1.236 RESID 156 (L): 5.138 -0.173 ----- ----- ----- 0.271 RESID 157 (A): -3.125 0.364 ----- ----- ----- 0.050 RESID 158 (H): -4.089 -0.150 ----- ----- ----- 0.258 RESID 159 (A): -7.083 -0.178 ----- ----- ----- -1.985 RESID 160 (F): -3.240 -0.313 ----- ----- ----- -0.592 RESID 161 (A): -1.849 0.014 ----- ----- ----- -0.503 RESID 162 (P): ----- -0.739 ----- ----- ----- ----- RESID 163 (G): -0.455 ----- ----- ----- ----- -0.957 RESID 165 (G): ----- ----- ----- ----- ----- 0.558 RESID 166 (L): ----- -0.013 ----- ----- ----- ----- RESID 167 (G): -0.438 ----- ----- ----- ----- 0.549 RESID 168 (G): 11.519 ----- ----- ----- ----- -0.539 RESID 169 (D): 2.321 ----- ----- ----- ----- 0.707 RESID 170 (A): -1.510 -0.072 ----- ----- ----- -0.422 RESID 171 (H): -1.613 0.519 ----- ----- ----- -0.152 RESID 172 (F): -1.808 ----- ----- ----- ----- -0.741 RESID 173 (D): 1.514 -1.227 ----- ----- ----- -1.328 RESID 174 (E): 5.441 ----- ----- ----- ----- 0.305 RESID 175 (D): -1.217 0.010 ----- ----- ----- 0.574 RESID 176 (E): -3.093 ----- ----- ----- ----- -0.484 RESID 177 (R): -1.547 0.242 ----- ----- ----- -0.689 RESID 178 (W): 3.260 -0.663 ----- ----- ----- 0.184 RESID 179 (T): -1.233 0.349 ----- ----- ----- 0.465 RESID 180 (D): -0.515 -0.474 ----- ----- ----- 0.101 RESID 181 (G): 1.981 ----- ----- ----- ----- 0.361 RESID 182 (S): 0.620 0.149 ----- ----- ----- 0.415 RESID 183 (S): 1.463 ----- ----- ----- ----- -0.455 RESID 184 (L): 3.254 -0.178 ----- ----- ----- 0.824 RESID 185 (G): 2.229 ----- ----- ----- ----- 0.751 RESID 186 (I): 2.435 -0.307 ----- ----- ----- 0.347 RESID 187 (N): 1.256 -0.478 ----- ----- ----- -0.365 RESID 188 (F): 1.038 -0.019 ----- ----- ----- 0.833 RESID 189 (L): -3.889 0.076 ----- ----- ----- 0.539 RESID 191 (A): -1.852 0.390 ----- ----- ----- -0.275 RESID 192 (A): 1.369 -0.096 ----- ----- ----- 1.070 RESID 193 (T): 2.942 -0.282 ----- ----- ----- 0.118 RESID 194 (H): -0.567 -0.326 ----- ----- ----- 0.074 RESID 195 (A): -1.033 -0.108 ----- ----- ----- 0.612 RESID 196 (L): -1.991 -0.265 ----- ----- ----- 0.314 RESID 197 (G): -0.638 ----- ----- ----- ----- -0.648 RESID 198 (H): 1.411 0.465 ----- ----- ----- -0.542 RESID 199 (S): 4.821 -0.187 ----- ----- ----- -0.085 RESID 200 (L): -2.907 ----- ----- ----- ----- -0.224 RESID 201 (G): 3.581 ----- ----- ----- ----- 0.732 RESID 202 (M): -0.413 -0.035 ----- ----- ----- 0.397 RESID 203 (G): 1.923 ----- ----- ----- ----- 0.047 RESID 204 (H): -1.357 0.686 ----- ----- ----- -0.038 RESID 205 (S): 1.783 -0.050 ----- ----- ----- -1.316 RESID 206 (S): 1.198 -0.900 ----- ----- ----- -0.356 RESID 207 (D): 3.695 ----- ----- ----- ----- 0.713 RESID 209 (N): -0.634 -0.091 ----- ----- ----- 0.452 RESID 210 (A): 1.836 -0.298 ----- ----- ----- 1.018 RESID 211 (V): 9.605 0.556 ----- ----- ----- 2.889 RESID 212 (M): -1.441 ----- ----- ----- ----- -0.246 RESID 213 (Y): 7.184 ----- ----- ----- ----- 0.261 RESID 215 (T): -5.534 0.068 ----- ----- ----- -1.159 RESID 216 (Y): 0.013 ----- ----- ----- ----- 0.482 RESID 217 (G): 3.370 ----- ----- ----- ----- -0.628 RESID 218 (N): 4.020 -0.324 ----- ----- ----- -0.361 RESID 219 (G): 2.058 ----- ----- ----- ----- 0.256 RESID 220 (D): 1.523 ----- ----- ----- ----- -0.009 RESID 222 (Q): -4.442 ----- ----- ----- ----- -0.279 RESID 223 (N): 0.280 ----- ----- ----- ----- -0.100 RESID 225 (K): -4.595 0.092 ----- ----- ----- 0.064 RESID 226 (L): -2.093 -0.321 ----- ----- ----- -0.263 RESID 227 (S): 5.115 0.237 ----- ----- ----- 1.117 RESID 228 (Q): ----- 0.517 ----- ----- ----- ----- RESID 229 (D): ----- -0.063 ----- ----- ----- 0.114 RESID 230 (D): 0.983 -0.126 ----- ----- ----- -0.265 RESID 231 (I): 1.297 -0.205 ----- ----- ----- 0.733 RESID 232 (K): -1.214 0.025 ----- ----- ----- 0.909 RESID 233 (G): -0.562 ----- ----- ----- ----- 0.497 RESID 234 (I): 4.441 ----- ----- ----- ----- 0.893 RESID 235 (Q): 3.524 0.303 ----- ----- ----- 0.438 RESID 236 (K): 6.719 ----- ----- ----- ----- 0.024 RESID 237 (L): -0.502 -0.052 ----- ----- ----- -0.475 RESID 238 (Y): -2.309 0.008 ----- ----- ----- -0.232 RESID 239 (G): 3.717 ----- ----- ----- ----- 0.423 RESID 240 (K): -6.229 0.379 ----- ----- ----- -0.580 RESID 241 (R): -0.177 ----- ----- ----- ----- -0.750 RESID 242 (S): 20.132 ----- ----- ----- ----- 0.514 DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 212 Average Difference: -0.625 +/- 3.574 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 205 Average Difference: 0.050 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 215 Average Difference: -0.075 +/- 0.661 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 122.985 -1.295 RESID 3 (E): H 8.332 8.332 8.757 -0.425 RESID 4 (A): N 124.526 124.526 120.611 3.915 RESID 4 (A): H 8.111 8.111 8.212 -0.101 RESID 5 (G): N 108.229 108.229 106.202 2.027 RESID 5 (G): H 8.286 8.286 8.124 0.162 RESID 6 (G): N 108.867 108.867 107.674 1.193 RESID 6 (G): H 8.239 8.239 7.694 0.545 RESID 7 (M): N 119.984 119.984 120.983 -0.999 RESID 7 (M): H 8.044 8.044 7.618 0.426 RESID 8 (S): N 118.771 118.771 116.849 1.922 RESID 8 (S): HA 4.239 4.239 4.615 -0.376 RESID 8 (S): H 8.738 8.738 8.242 0.496 RESID 9 (E): N 122.551 122.551 122.075 0.476 RESID 9 (E): HA 4.252 4.252 4.161 0.091 RESID 9 (E): H 8.919 8.919 9.060 -0.141 RESID 10 (L): N 120.638 120.638 119.118 1.520 RESID 10 (L): H 8.017 8.017 7.926 0.091 RESID 11 (Q): N 119.889 119.889 117.820 2.069 RESID 11 (Q): HA 4.134 4.134 4.064 0.070 RESID 11 (Q): H 7.807 7.807 8.285 -0.478 RESID 12 (W): N 120.951 120.951 122.562 -1.611 RESID 12 (W): H 8.202 8.202 7.696 0.506 RESID 13 (E): N 121.870 121.870 116.673 5.197 RESID 13 (E): H 8.436 8.436 7.976 0.460 RESID 14 (Q): N 120.646 120.646 118.909 1.737 RESID 14 (Q): HA 4.169 4.169 4.116 0.053 RESID 14 (Q): H 8.159 8.159 7.481 0.678 RESID 15 (A): N 123.216 123.216 122.932 0.284 RESID 15 (A): HA 4.338 4.338 4.247 0.091 RESID 15 (A): H 8.355 8.355 7.726 0.629 RESID 16 (Q): N 117.766 117.766 116.446 1.320 RESID 16 (Q): HA 3.705 3.705 3.926 -0.221 RESID 16 (Q): H 8.440 8.440 7.654 0.786 RESID 17 (D): N 120.090 120.090 120.369 -0.279 RESID 17 (D): HA 4.463 4.463 4.362 0.101 RESID 17 (D): H 7.899 7.899 7.447 0.452 RESID 18 (Y): N 122.296 122.296 120.523 1.773 RESID 18 (Y): H 8.264 8.264 7.788 0.476 RESID 19 (L): N 117.675 117.675 119.864 -2.189 RESID 19 (L): HA 4.125 4.125 3.231 0.894 RESID 19 (L): H 8.687 8.687 8.121 0.566 RESID 20 (K): N 124.620 124.620 117.841 6.779 RESID 20 (K): HA 4.143 4.143 3.929 0.214 RESID 20 (K): H 8.790 8.790 7.416 1.374 RESID 21 (R): N 117.608 117.608 117.041 0.567 RESID 21 (R): HA 3.697 3.697 3.830 -0.133 RESID 21 (R): H 7.835 7.835 7.178 0.657 RESID 22 (F): N 112.136 112.136 116.342 -4.206 RESID 22 (F): H 8.003 8.003 7.090 0.913 RESID 23 (Y): N 116.244 116.244 116.305 -0.061 RESID 23 (Y): H 7.678 7.678 7.628 0.050 RESID 24 (L): N 115.582 115.582 117.224 -1.642 RESID 24 (L): HA 4.135 4.135 4.068 0.067 RESID 24 (L): H 7.238 7.238 8.102 -0.864 RESID 25 (Y): N 119.996 119.996 118.815 1.181 RESID 25 (Y): HA 4.405 4.405 4.668 -0.263 RESID 25 (Y): H 7.826 7.826 7.474 0.352 RESID 26 (D): N 129.292 129.292 125.151 4.141 RESID 26 (D): HA 4.461 4.461 4.795 -0.334 RESID 26 (D): H 8.121 8.121 7.783 0.338 RESID 28 (E): N 122.115 122.115 121.704 0.411 RESID 28 (E): HA 4.281 4.281 4.132 0.149 RESID 28 (E): H 8.262 8.262 8.409 -0.147 RESID 29 (T): N 114.171 114.171 111.615 2.556 RESID 29 (T): HA 4.222 4.222 4.098 0.124 RESID 29 (T): H 7.496 7.496 7.372 0.124 RESID 30 (K): N 123.019 123.019 121.859 1.160 RESID 30 (K): HA 4.218 4.218 4.136 0.082 RESID 30 (K): H 8.154 8.154 7.099 1.055 RESID 32 (A): N 126.481 126.481 127.319 -0.838 RESID 32 (A): HA 4.250 4.250 3.918 0.332 RESID 32 (A): H 8.424 8.424 8.696 -0.272 RESID 33 (N): N 116.834 116.834 114.555 2.279 RESID 33 (N): HA 4.698 4.698 4.691 0.007 RESID 33 (N): H 8.312 8.312 8.444 -0.132 RESID 34 (S): N 116.960 116.960 116.697 0.263 RESID 34 (S): HA 4.522 4.522 4.336 0.186 RESID 34 (S): H 8.112 8.112 7.995 0.117 RESID 35 (L): N 125.335 125.335 123.160 2.175 RESID 35 (L): HA 3.551 3.551 4.052 -0.501 RESID 35 (L): H 8.324 8.324 8.700 -0.376 RESID 36 (E): N 119.302 119.302 119.624 -0.322 RESID 36 (E): HA 3.943 3.943 3.836 0.107 RESID 36 (E): H 8.239 8.239 7.939 0.300 RESID 37 (A): N 120.683 120.683 121.008 -0.325 RESID 37 (A): HA 4.047 4.047 4.129 -0.082 RESID 37 (A): H 7.898 7.898 7.542 0.356 RESID 38 (K): N 119.470 119.470 120.165 -0.695 RESID 38 (K): HA 4.333 4.333 4.005 0.328 RESID 38 (K): H 8.217 8.217 7.953 0.264 RESID 39 (L): N 122.664 122.664 119.300 3.364 RESID 39 (L): HA 3.914 3.914 3.848 0.066 RESID 39 (L): H 8.658 8.658 8.518 0.140 RESID 40 (K): N 118.301 118.301 119.209 -0.908 RESID 40 (K): HA 4.673 4.673 3.917 0.756 RESID 40 (K): H 8.221 8.221 8.205 0.016 RESID 41 (E): N 121.462 121.462 119.659 1.803 RESID 41 (E): HA 4.068 4.068 4.152 -0.084 RESID 41 (E): H 7.736 7.736 8.012 -0.276 RESID 42 (M): N 123.761 123.761 119.922 3.839 RESID 42 (M): HA 4.046 4.046 4.254 -0.208 RESID 42 (M): H 7.672 7.672 7.823 -0.151 RESID 43 (Q): N 120.035 120.035 117.696 2.339 RESID 43 (Q): HA 3.796 3.796 3.986 -0.190 RESID 43 (Q): H 8.904 8.904 8.797 0.107 RESID 44 (K): N 119.131 119.131 120.826 -1.695 RESID 44 (K): HA 4.052 4.052 4.180 -0.128 RESID 44 (K): H 8.511 8.511 8.256 0.255 RESID 45 (F): N 123.544 123.544 119.117 4.427 RESID 45 (F): HA 3.850 3.850 4.430 -0.580 RESID 45 (F): H 8.438 8.438 8.070 0.368 RESID 46 (F): N 112.789 112.789 116.491 -3.702 RESID 46 (F): HA 4.582 4.582 4.479 0.103 RESID 46 (F): H 8.273 8.273 8.192 0.081 RESID 47 (G): N 110.408 110.408 107.896 2.512 RESID 47 (G): H 7.922 7.922 7.661 0.261 RESID 48 (L): N 121.853 121.853 122.621 -0.768 RESID 48 (L): H 8.747 8.747 8.076 0.671 RESID 49 (P): HA 4.201 4.201 4.395 -0.194 RESID 50 (I): N 127.000 127.000 119.929 7.071 RESID 50 (I): H 8.529 8.529 7.571 0.958 RESID 51 (T): N 116.519 116.519 118.448 -1.929 RESID 51 (T): H 7.980 7.980 8.616 -0.636 RESID 52 (G): N 112.725 112.725 114.968 -2.243 RESID 52 (G): H 9.483 9.483 9.455 0.028 RESID 53 (M): N 116.735 116.735 120.218 -3.483 RESID 53 (M): HA 4.044 4.044 4.622 -0.578 RESID 53 (M): H 7.969 7.969 8.783 -0.814 RESID 54 (L): N 122.602 122.602 127.850 -5.248 RESID 54 (L): HA 3.706 3.706 4.530 -0.824 RESID 54 (L): H 7.926 7.926 8.299 -0.373 RESID 55 (N): N 115.755 115.755 121.654 -5.899 RESID 55 (N): HA 4.740 4.740 4.764 -0.024 RESID 55 (N): H 6.555 6.555 8.315 -1.760 RESID 56 (S): N 121.450 121.450 119.501 1.949 RESID 56 (S): HA 4.662 4.662 4.231 0.431 RESID 56 (S): H 8.205 8.205 8.961 -0.756 RESID 57 (R): N 123.219 123.219 122.043 1.176 RESID 57 (R): HA 4.206 4.206 4.210 -0.004 RESID 57 (R): H 7.883 7.883 7.931 -0.048 RESID 58 (V): N 118.843 118.843 118.272 0.571 RESID 58 (V): HA 3.300 3.300 3.936 -0.636 RESID 58 (V): H 7.594 7.594 8.045 -0.451 RESID 59 (I): N 119.212 119.212 120.432 -1.220 RESID 59 (I): HA 3.469 3.469 3.652 -0.183 RESID 59 (I): H 7.326 7.326 7.555 -0.229 RESID 60 (E): N 119.544 119.544 120.054 -0.510 RESID 60 (E): H 7.880 7.880 7.665 0.215 RESID 61 (I): N 118.812 118.812 112.759 6.053 RESID 61 (I): HA 3.442 3.442 3.904 -0.462 RESID 61 (I): H 7.217 7.217 7.212 0.005 RESID 62 (M): N 120.202 120.202 120.583 -0.381 RESID 62 (M): HA 3.419 3.419 4.332 -0.913 RESID 62 (M): H 7.820 7.820 7.484 0.337 RESID 63 (Q): N 116.274 116.274 114.933 1.341 RESID 63 (Q): HA 4.241 4.241 4.248 -0.007 RESID 63 (Q): H 7.442 7.442 7.488 -0.046 RESID 64 (K): N 121.450 121.450 122.324 -0.874 RESID 64 (K): HA 4.499 4.499 4.355 0.144 RESID 64 (K): H 7.474 7.474 7.164 0.310 RESID 66 (R): N 113.173 113.173 117.868 -4.695 RESID 66 (R): HA 4.439 4.439 4.566 -0.127 RESID 66 (R): H 8.151 8.151 8.017 0.134 RESID 67 (C): N 121.794 121.794 118.500 3.294 RESID 67 (C): HA 4.420 4.420 4.956 -0.536 RESID 67 (C): H 7.709 7.709 8.496 -0.787 RESID 68 (G): N 116.255 116.255 108.144 8.111 RESID 68 (G): H 9.707 9.707 8.383 1.324 RESID 69 (V): N 126.541 126.541 115.305 11.236 RESID 69 (V): HA 3.807 3.807 4.402 -0.595 RESID 69 (V): H 9.118 9.118 7.022 2.096 RESID 71 (D): N 119.114 119.114 126.592 -7.478 RESID 71 (D): HA 4.483 4.483 4.462 0.021 RESID 71 (D): H 8.067 8.067 8.142 -0.075 RESID 72 (V): N 112.988 112.988 118.271 -5.283 RESID 72 (V): HA 4.281 4.281 4.189 0.092 RESID 72 (V): H 6.438 6.438 7.151 -0.713 RESID 73 (A): N 125.902 125.902 124.847 1.055 RESID 73 (A): HA 4.267 4.267 4.332 -0.065 RESID 73 (A): H 8.171 8.171 8.403 -0.232 RESID 74 (E): N 120.835 120.835 122.959 -2.124 RESID 74 (E): HA 4.083 4.083 4.280 -0.197 RESID 74 (E): H 8.385 8.385 7.725 0.660 RESID 75 (Y): N 121.820 121.820 119.639 2.181 RESID 75 (Y): HA 4.394 4.394 4.276 0.118 RESID 75 (Y): H 8.102 8.102 8.507 -0.405 RESID 76 (S): N 117.881 117.881 115.201 2.680 RESID 76 (S): H 7.718 7.718 8.814 -1.096 RESID 77 (L): N 123.835 123.835 121.051 2.784 RESID 77 (L): HA 4.092 4.092 4.829 -0.737 RESID 77 (L): H 8.033 8.033 7.516 0.517 RESID 78 (F): N 118.893 118.893 115.270 3.623 RESID 78 (F): HA 4.845 4.845 5.027 -0.182 RESID 78 (F): H 7.822 7.822 7.931 -0.109 RESID 79 (P): HA 4.331 4.331 4.456 -0.125 RESID 80 (N): N 118.184 118.184 122.431 -4.247 RESID 80 (N): HA 4.680 4.680 4.675 0.005 RESID 80 (N): H 8.106 8.106 7.866 0.240 RESID 81 (S): HA 4.636 4.636 4.606 0.030 RESID 83 (K): N 114.696 114.696 120.510 -5.814 RESID 83 (K): HA 4.223 4.223 4.523 -0.300 RESID 83 (K): H 7.361 7.361 7.992 -0.631 RESID 84 (W): N 122.459 122.459 122.247 0.212 RESID 84 (W): HA 4.003 4.003 4.731 -0.728 RESID 84 (W): H 8.020 8.020 8.700 -0.680 RESID 85 (T): N 113.482 113.482 116.612 -3.130 RESID 85 (T): HA 4.586 4.586 4.250 0.336 RESID 85 (T): H 8.833 8.833 8.893 -0.060 RESID 86 (S): N 117.316 117.316 112.935 4.381 RESID 86 (S): HA 4.665 4.665 4.753 -0.088 RESID 86 (S): H 7.724 7.724 7.758 -0.034 RESID 87 (K): N 120.411 120.411 120.551 -0.140 RESID 87 (K): HA 4.139 4.139 4.342 -0.203 RESID 87 (K): H 8.312 8.312 8.441 -0.129 RESID 88 (V): N 117.674 117.674 121.251 -3.577 RESID 88 (V): HA 4.651 4.651 4.176 0.475 RESID 88 (V): H 7.425 7.425 7.218 0.207 RESID 89 (V): N 131.493 131.493 127.538 3.955 RESID 89 (V): HA 4.141 4.141 4.133 0.008 RESID 89 (V): H 8.574 8.574 9.007 -0.433 RESID 90 (T): N 118.245 118.245 116.567 1.678 RESID 90 (T): HA 5.627 5.627 5.462 0.165 RESID 90 (T): H 9.021 9.021 8.961 0.060 RESID 91 (Y): N 118.267 118.267 116.832 1.435 RESID 91 (Y): HA 5.674 5.674 5.825 -0.151 RESID 91 (Y): H 8.555 8.555 8.131 0.424 RESID 92 (R): N 120.260 120.260 121.551 -1.291 RESID 92 (R): HA 4.646 4.646 4.859 -0.213 RESID 92 (R): H 8.513 8.513 8.173 0.340 RESID 93 (I): N 128.361 128.361 127.616 0.745 RESID 93 (I): HA 4.619 4.619 4.316 0.303 RESID 93 (I): H 8.878 8.878 8.935 -0.057 RESID 94 (V): N 126.374 126.374 127.759 -1.385 RESID 94 (V): HA 4.000 4.000 4.120 -0.120 RESID 94 (V): H 9.492 9.492 9.150 0.342 RESID 95 (S): N 113.303 113.303 114.007 -0.704 RESID 95 (S): HA 4.705 4.705 4.756 -0.051 RESID 95 (S): H 7.431 7.431 7.748 -0.317 RESID 96 (Y): N 117.054 117.054 117.280 -0.226 RESID 96 (Y): H 8.255 8.255 7.687 0.568 RESID 98 (R): N 128.445 128.445 121.012 7.433 RESID 98 (R): HA 4.338 4.338 3.950 0.388 RESID 98 (R): H 8.964 8.964 9.380 -0.416 RESID 99 (D): N 120.412 120.412 118.726 1.686 RESID 99 (D): HA 4.335 4.335 4.573 -0.238 RESID 99 (D): H 8.695 8.695 8.242 0.453 RESID 100 (L): N 116.851 116.851 119.443 -2.592 RESID 100 (L): HA 4.933 4.933 4.830 0.103 RESID 100 (L): H 6.902 6.902 7.589 -0.687 RESID 102 (H): HA 4.167 4.167 3.660 0.507 RESID 103 (I): N 115.469 115.469 113.983 1.486 RESID 103 (I): HA 4.173 4.173 3.793 0.380 RESID 103 (I): H 8.296 8.296 8.052 0.244 RESID 104 (T): N 119.413 119.413 114.223 5.190 RESID 104 (T): HA 4.019 4.019 3.990 0.029 RESID 104 (T): H 6.915 6.915 8.108 -1.193 RESID 105 (V): N 123.232 123.232 120.579 2.653 RESID 105 (V): HA 3.414 3.414 3.706 -0.292 RESID 105 (V): H 7.379 7.379 7.687 -0.308 RESID 106 (D): N 120.160 120.160 119.803 0.357 RESID 106 (D): H 8.615 8.615 8.155 0.460 RESID 107 (R): N 121.041 121.041 117.417 3.624 RESID 107 (R): HA 4.090 4.090 4.137 -0.047 RESID 107 (R): H 8.372 8.372 7.476 0.896 RESID 108 (L): N 121.644 121.644 118.971 2.673 RESID 108 (L): HA 4.253 4.253 4.188 0.065 RESID 108 (L): H 8.768 8.768 7.438 1.330 RESID 109 (V): N 120.347 120.347 116.174 4.173 RESID 109 (V): HA 3.371 3.371 3.504 -0.133 RESID 109 (V): H 8.762 8.762 8.120 0.642 RESID 110 (S): N 112.949 112.949 115.749 -2.800 RESID 110 (S): HA 4.270 4.270 4.256 0.014 RESID 110 (S): H 7.605 7.605 7.689 -0.084 RESID 111 (K): N 122.434 122.434 121.524 0.910 RESID 111 (K): HA 4.042 4.042 4.152 -0.110 RESID 111 (K): H 8.146 8.146 7.620 0.526 RESID 112 (A): N 124.099 124.099 123.873 0.226 RESID 112 (A): HA 4.077 4.077 3.990 0.087 RESID 112 (A): H 8.270 8.270 7.248 1.022 RESID 113 (L): N 116.251 116.251 117.592 -1.341 RESID 113 (L): HA 3.722 3.722 3.550 0.172 RESID 113 (L): H 8.019 8.019 7.665 0.354 RESID 114 (N): N 116.659 116.659 117.487 -0.828 RESID 114 (N): HA 4.529 4.529 4.332 0.197 RESID 114 (N): H 8.197 8.197 7.825 0.372 RESID 115 (M): N 122.118 122.118 119.070 3.048 RESID 115 (M): HA 4.013 4.013 3.974 0.039 RESID 115 (M): H 7.918 7.918 7.395 0.523 RESID 116 (W): N 117.117 117.117 115.933 1.184 RESID 116 (W): HA 4.510 4.510 4.644 -0.134 RESID 116 (W): H 6.773 6.773 7.314 -0.541 RESID 117 (G): N 104.656 104.656 105.904 -1.248 RESID 117 (G): H 9.305 9.305 8.261 1.044 RESID 118 (K): N 118.567 118.567 119.391 -0.824 RESID 118 (K): HA 4.177 4.177 4.308 -0.131 RESID 118 (K): H 7.947 7.947 8.155 -0.208 RESID 119 (E): N 113.899 113.899 118.263 -4.364 RESID 119 (E): HA 4.808 4.808 4.418 0.390 RESID 119 (E): H 7.773 7.773 7.579 0.194 RESID 120 (I): N 111.215 111.215 121.136 -9.921 RESID 120 (I): HA 5.321 5.321 4.951 0.370 RESID 120 (I): H 7.528 7.528 8.127 -0.599 RESID 121 (P): HA 4.621 4.621 4.517 0.104 RESID 122 (L): N 121.481 121.481 120.523 0.958 RESID 122 (L): HA 4.292 4.292 4.079 0.213 RESID 122 (L): H 6.815 6.815 7.876 -1.061 RESID 123 (H): N 120.769 120.769 121.327 -0.558 RESID 123 (H): HA 4.592 4.592 4.617 -0.025 RESID 123 (H): H 7.709 7.709 7.752 -0.043 RESID 124 (F): N 120.530 120.530 123.209 -2.679 RESID 124 (F): HA 5.812 5.812 5.634 0.178 RESID 124 (F): H 8.306 8.306 8.876 -0.570 RESID 125 (R): N 123.891 123.891 125.349 -1.458 RESID 125 (R): HA 4.653 4.653 4.711 -0.058 RESID 125 (R): H 8.408 8.408 8.850 -0.442 RESID 126 (K): N 130.178 130.178 126.735 3.443 RESID 126 (K): HA 3.361 3.361 3.878 -0.517 RESID 126 (K): H 8.468 8.468 8.419 0.049 RESID 127 (V): N 125.180 125.180 126.607 -1.427 RESID 127 (V): HA 4.508 4.508 4.331 0.177 RESID 127 (V): H 8.679 8.679 8.204 0.475 RESID 128 (V): N 117.584 117.584 117.412 0.172 RESID 128 (V): HA 4.286 4.286 4.284 0.002 RESID 128 (V): H 8.469 8.469 8.357 0.112 RESID 129 (W): N 119.805 119.805 118.587 1.218 RESID 129 (W): HA 4.686 4.686 4.696 -0.010 RESID 129 (W): H 7.447 7.447 7.740 -0.293 RESID 130 (G): N 109.844 109.844 111.155 -1.311 RESID 130 (G): H 8.072 8.072 8.251 -0.179 RESID 131 (T): N 116.125 116.125 112.823 3.302 RESID 131 (T): HA 4.123 4.123 4.311 -0.188 RESID 131 (T): H 8.196 8.196 8.145 0.051 RESID 132 (A): N 129.613 129.613 126.642 2.971 RESID 132 (A): HA 4.511 4.511 4.522 -0.011 RESID 132 (A): H 7.919 7.919 8.204 -0.285 RESID 133 (D): N 123.004 123.004 120.674 2.330 RESID 133 (D): HA 4.442 4.442 4.655 -0.213 RESID 133 (D): H 8.248 8.248 8.236 0.012 RESID 134 (I): N 125.478 125.478 122.318 3.160 RESID 134 (I): HA 4.093 4.093 4.408 -0.315 RESID 134 (I): H 8.804 8.804 8.025 0.779 RESID 135 (M): N 127.471 127.471 126.927 0.544 RESID 135 (M): HA 5.194 5.194 4.982 0.212 RESID 135 (M): H 7.437 7.437 9.251 -1.814 RESID 136 (I): N 125.040 125.040 121.437 3.603 RESID 136 (I): HA 5.577 5.577 5.084 0.493 RESID 136 (I): H 9.085 9.085 8.458 0.627 RESID 137 (G): N 112.059 112.059 113.512 -1.453 RESID 137 (G): H 8.568 8.568 8.371 0.197 RESID 138 (F): N 119.447 119.447 122.085 -2.638 RESID 138 (F): HA 5.454 5.454 5.523 -0.069 RESID 138 (F): H 7.861 7.861 9.052 -1.191 RESID 139 (A): N 123.657 123.657 127.512 -3.855 RESID 139 (A): HA 4.735 4.735 4.812 -0.077 RESID 139 (A): H 8.939 8.939 8.827 0.112 RESID 140 (R): N 118.688 118.688 119.225 -0.537 RESID 140 (R): HA 5.074 5.074 4.763 0.311 RESID 140 (R): H 8.563 8.563 8.807 -0.244 RESID 141 (G): N 108.964 108.964 109.716 -0.752 RESID 141 (G): H 9.018 9.018 9.344 -0.326 RESID 143 (H): N 120.218 120.218 116.135 4.083 RESID 143 (H): H 8.998 8.998 7.607 1.391 RESID 145 (D): N 117.684 117.684 121.064 -3.380 RESID 145 (D): HA 4.700 4.700 4.806 -0.106 RESID 145 (D): H 7.088 7.088 7.961 -0.873 RESID 146 (S): HA 4.140 4.140 4.397 -0.257 RESID 146 (S): H 8.220 8.220 8.494 -0.274 RESID 147 (Y): N 120.867 120.867 117.479 3.388 RESID 147 (Y): HA 4.788 4.788 4.230 0.558 RESID 147 (Y): H 7.459 7.459 8.108 -0.649 RESID 149 (F): N 120.630 120.630 117.537 3.093 RESID 149 (F): H 8.018 8.018 8.039 -0.021 RESID 150 (D): N 115.626 115.626 118.627 -3.001 RESID 150 (D): HA 4.843 4.843 4.180 0.663 RESID 150 (D): H 7.543 7.543 7.722 -0.179 RESID 151 (G): N 110.700 110.700 109.466 1.234 RESID 151 (G): H 9.074 9.074 8.201 0.873 RESID 152 (P): HA 4.026 4.026 4.415 -0.389 RESID 153 (G): N 118.786 118.786 115.079 3.707 RESID 153 (G): H 11.385 11.385 8.633 2.752 RESID 154 (N): N 120.613 120.613 117.655 2.958 RESID 154 (N): HA 4.198 4.198 4.439 -0.241 RESID 154 (N): H 9.225 9.225 8.532 0.693 RESID 155 (T): N 118.700 118.700 113.566 5.134 RESID 155 (T): HA 5.542 5.542 4.443 1.099 RESID 155 (T): H 9.519 9.519 8.219 1.300 RESID 156 (L): N 122.765 122.765 117.443 5.322 RESID 156 (L): HA 4.942 4.942 4.992 -0.050 RESID 156 (L): H 8.500 8.500 8.393 0.107 RESID 157 (A): N 115.545 115.545 120.964 -5.419 RESID 157 (A): HA 5.007 5.007 4.922 0.085 RESID 157 (A): H 7.545 7.545 7.582 -0.037 RESID 158 (H): N 111.868 111.868 116.563 -4.695 RESID 158 (H): HA 4.617 4.617 4.832 -0.215 RESID 158 (H): H 8.774 8.774 8.414 0.360 RESID 159 (A): N 118.565 118.565 125.236 -6.671 RESID 159 (A): HA 4.657 4.657 4.754 -0.097 RESID 159 (A): H 6.114 6.114 8.120 -2.006 RESID 160 (F): N 118.042 118.042 121.460 -3.418 RESID 160 (F): HA 4.481 4.481 4.828 -0.347 RESID 160 (F): H 7.897 7.897 8.708 -0.811 RESID 161 (A): N 123.548 123.548 123.910 -0.362 RESID 161 (A): HA 4.483 4.483 4.716 -0.233 RESID 161 (A): H 8.089 8.089 8.507 -0.418 RESID 162 (P): HA 2.871 2.871 3.045 -0.174 RESID 163 (G): N 107.255 107.255 109.865 -2.610 RESID 163 (G): H 5.992 5.992 7.007 -1.015 RESID 165 (G): H 9.149 9.149 8.013 1.136 RESID 166 (L): HA 4.153 4.153 4.300 -0.147 RESID 167 (G): N 103.338 103.338 103.663 -0.325 RESID 167 (G): H 7.774 7.774 7.231 0.543 RESID 168 (G): N 121.031 121.031 108.675 12.356 RESID 168 (G): H 7.685 7.685 8.043 -0.358 RESID 169 (D): N 123.703 123.703 123.431 0.272 RESID 169 (D): H 8.578 8.578 7.845 0.733 RESID 170 (A): N 119.569 119.569 123.115 -3.546 RESID 170 (A): HA 4.704 4.704 4.740 -0.036 RESID 170 (A): H 8.371 8.371 8.716 -0.345 RESID 171 (H): N 120.286 120.286 120.502 -0.216 RESID 171 (H): HA 5.730 5.730 5.488 0.242 RESID 171 (H): H 8.513 8.513 8.669 -0.156 RESID 172 (F): N 120.919 120.919 121.334 -0.415 RESID 172 (F): H 8.457 8.457 8.411 0.046 RESID 173 (D): N 123.993 123.993 122.828 1.165 RESID 173 (D): HA 3.896 3.896 5.046 -1.150 RESID 173 (D): H 7.915 7.915 8.719 -0.804 RESID 174 (E): N 132.684 132.684 127.479 5.205 RESID 174 (E): H 9.461 9.461 8.415 1.046 RESID 175 (D): N 117.313 117.313 119.045 -1.732 RESID 175 (D): HA 4.797 4.797 4.651 0.146 RESID 175 (D): H 8.756 8.756 7.978 0.778 RESID 176 (E): N 116.511 116.511 118.521 -2.010 RESID 176 (E): H 7.154 7.154 7.914 -0.760 RESID 177 (R): N 121.920 121.920 126.662 -4.742 RESID 177 (R): HA 4.625 4.625 4.474 0.151 RESID 177 (R): H 7.555 7.555 8.402 -0.847 RESID 178 (W): N 129.182 129.182 126.770 2.412 RESID 178 (W): HA 5.113 5.113 5.456 -0.343 RESID 178 (W): H 8.788 8.788 8.693 0.095 RESID 179 (T): N 112.874 112.874 114.583 -1.709 RESID 179 (T): HA 5.015 5.015 4.777 0.238 RESID 179 (T): H 8.946 8.946 8.946 0.000 RESID 180 (D): N 121.969 121.969 123.798 -1.829 RESID 180 (D): HA 4.422 4.422 4.832 -0.410 RESID 180 (D): H 8.478 8.478 8.533 -0.055 RESID 181 (G): N 110.059 110.059 107.414 2.645 RESID 181 (G): H 8.572 8.572 8.271 0.301 RESID 182 (S): N 115.564 115.564 117.155 -1.591 RESID 182 (S): HA 4.599 4.599 4.536 0.063 RESID 182 (S): H 8.173 8.173 8.172 0.001 RESID 183 (S): N 117.066 117.066 114.091 2.975 RESID 183 (S): H 7.819 7.819 8.140 -0.321 RESID 184 (L): N 121.954 121.954 121.296 0.658 RESID 184 (L): HA 4.362 4.362 4.446 -0.084 RESID 184 (L): H 8.104 8.104 8.084 0.020 RESID 185 (G): N 108.989 108.989 105.096 3.893 RESID 185 (G): H 7.954 7.954 7.500 0.454 RESID 186 (I): N 123.084 123.084 120.574 2.510 RESID 186 (I): HA 3.779 3.779 4.248 -0.469 RESID 186 (I): H 8.878 8.878 8.046 0.832 RESID 187 (N): N 126.999 126.999 125.404 1.595 RESID 187 (N): HA 4.396 4.396 5.166 -0.770 RESID 187 (N): H 8.575 8.575 9.169 -0.594 RESID 188 (F): N 129.819 129.819 127.965 1.854 RESID 188 (F): HA 4.591 4.591 4.478 0.113 RESID 188 (F): H 9.365 9.365 8.506 0.859 RESID 189 (L): N 119.292 119.292 121.675 -2.383 RESID 189 (L): HA 3.833 3.833 4.056 -0.223 RESID 189 (L): H 8.551 8.551 7.909 0.642 RESID 191 (A): N 120.347 120.347 121.577 -1.230 RESID 191 (A): HA 4.297 4.297 4.133 0.164 RESID 191 (A): H 7.973 7.973 7.953 0.020 RESID 192 (A): N 121.365 121.365 121.023 0.342 RESID 192 (A): HA 4.017 4.017 3.999 0.018 RESID 192 (A): H 9.258 9.258 8.360 0.898 RESID 193 (T): N 117.027 117.027 114.676 2.351 RESID 193 (T): HA 3.825 3.825 4.147 -0.322 RESID 193 (T): H 8.209 8.209 8.194 0.015 RESID 194 (H): N 120.231 120.231 121.310 -1.079 RESID 194 (H): HA 4.233 4.233 4.308 -0.075 RESID 194 (H): H 7.805 7.805 7.779 0.026 RESID 195 (A): N 121.346 121.346 122.719 -1.373 RESID 195 (A): HA 4.180 4.180 3.982 0.198 RESID 195 (A): H 8.693 8.693 8.218 0.475 RESID 196 (L): N 114.951 114.951 115.615 -0.664 RESID 196 (L): HA 4.158 4.158 4.133 0.025 RESID 196 (L): H 8.714 8.714 8.385 0.329 RESID 197 (G): N 107.954 107.954 107.068 0.886 RESID 197 (G): H 7.540 7.540 7.434 0.106 RESID 198 (H): N 121.996 121.996 121.995 0.001 RESID 198 (H): HA 4.809 4.809 4.372 0.437 RESID 198 (H): H 7.205 7.205 7.559 -0.354 RESID 199 (S): N 118.570 118.570 113.022 5.548 RESID 199 (S): HA 4.448 4.448 4.562 -0.114 RESID 199 (S): H 7.886 7.886 7.869 0.017 RESID 200 (L): N 114.779 114.779 118.035 -3.256 RESID 200 (L): H 7.106 7.106 7.297 -0.191 RESID 201 (G): N 108.350 108.350 105.269 3.081 RESID 201 (G): H 8.213 8.213 7.345 0.868 RESID 202 (M): N 119.623 119.623 119.933 -0.310 RESID 202 (M): HA 4.484 4.484 4.704 -0.220 RESID 202 (M): H 8.189 8.189 8.125 0.064 RESID 203 (G): N 109.770 109.770 106.595 3.175 RESID 203 (G): H 8.413 8.413 8.200 0.213 RESID 204 (H): N 115.793 115.793 117.490 -1.697 RESID 204 (H): HA 5.374 5.374 4.744 0.630 RESID 204 (H): H 8.383 8.383 8.405 -0.022 RESID 205 (S): N 115.497 115.497 114.990 0.507 RESID 205 (S): HA 4.721 4.721 4.746 -0.025 RESID 205 (S): H 7.223 7.223 8.416 -1.193 RESID 206 (S): N 119.268 119.268 119.094 0.174 RESID 206 (S): HA 3.721 3.721 4.608 -0.887 RESID 206 (S): H 8.290 8.290 8.907 -0.617 RESID 207 (D): N 126.656 126.656 122.146 4.510 RESID 207 (D): H 8.541 8.541 7.835 0.706 RESID 209 (N): N 115.911 115.911 116.469 -0.558 RESID 209 (N): HA 4.616 4.616 4.386 0.230 RESID 209 (N): H 8.374 8.374 8.234 0.140 RESID 210 (A): N 124.929 124.929 122.603 2.326 RESID 210 (A): HA 4.154 4.154 4.494 -0.340 RESID 210 (A): H 8.182 8.182 7.582 0.600 RESID 211 (V): N 130.383 130.383 122.586 7.797 RESID 211 (V): HA 4.250 4.250 3.608 0.642 RESID 211 (V): H 11.554 11.554 8.753 2.801 RESID 212 (M): N 113.319 113.319 114.859 -1.540 RESID 212 (M): H 7.741 7.741 7.896 -0.155 RESID 213 (Y): N 130.006 130.006 124.147 5.859 RESID 213 (Y): H 7.899 7.899 7.345 0.554 RESID 215 (T): N 104.747 104.747 106.488 -1.741 RESID 215 (T): HA 4.404 4.404 4.231 0.173 RESID 215 (T): H 6.402 6.402 7.922 -1.520 RESID 216 (Y): N 124.699 124.699 121.631 3.068 RESID 216 (Y): H 8.341 8.341 7.253 1.088 RESID 217 (G): N 116.288 116.288 110.491 5.797 RESID 217 (G): H 7.685 7.685 8.367 -0.682 RESID 218 (N): N 119.920 119.920 115.562 4.358 RESID 218 (N): HA 4.620 4.620 5.059 -0.439 RESID 218 (N): H 8.221 8.221 8.519 -0.298 RESID 219 (G): N 109.601 109.601 107.904 1.697 RESID 219 (G): H 8.072 8.072 8.036 0.036 RESID 220 (D): N 123.006 123.006 121.005 2.001 RESID 220 (D): H 8.280 8.280 8.003 0.277 RESID 222 (Q): N 116.642 116.642 117.939 -1.297 RESID 222 (Q): H 8.215 8.215 8.473 -0.258 RESID 223 (N): N 118.361 118.361 117.549 0.812 RESID 223 (N): H 7.970 7.970 8.041 -0.071 RESID 225 (K): N 122.215 122.215 125.975 -3.760 RESID 225 (K): HA 4.416 4.416 4.587 -0.171 RESID 225 (K): H 7.656 7.656 7.794 -0.138 RESID 226 (L): N 119.165 119.165 121.603 -2.438 RESID 226 (L): HA 4.088 4.088 4.706 -0.618 RESID 226 (L): H 7.984 7.984 8.317 -0.333 RESID 227 (S): N 120.520 120.520 116.949 3.571 RESID 227 (S): HA 4.676 4.676 4.496 0.180 RESID 227 (S): H 9.646 9.646 8.364 1.282 RESID 228 (Q): HA 4.674 4.674 4.342 0.332 RESID 229 (D): HA 4.374 4.374 4.410 -0.036 RESID 229 (D): H 8.113 8.113 7.935 0.178 RESID 230 (D): N 119.878 119.878 118.663 1.215 RESID 230 (D): HA 4.338 4.338 4.498 -0.160 RESID 230 (D): H 7.397 7.397 7.941 -0.544 RESID 231 (I): N 120.389 120.389 117.966 2.423 RESID 231 (I): HA 3.655 3.655 4.036 -0.381 RESID 231 (I): H 8.100 8.100 7.522 0.578 RESID 232 (K): N 119.084 119.084 121.268 -2.184 RESID 232 (K): HA 4.095 4.095 3.951 0.144 RESID 232 (K): H 8.581 8.581 7.599 0.982 RESID 233 (G): N 106.424 106.424 105.053 1.371 RESID 233 (G): H 8.061 8.061 8.111 -0.050 RESID 234 (I): N 125.166 125.166 123.114 2.052 RESID 234 (I): H 8.517 8.517 7.554 0.963 RESID 235 (Q): N 122.969 122.969 118.149 4.820 RESID 235 (Q): HA 4.381 4.381 4.074 0.307 RESID 235 (Q): H 8.291 8.291 7.829 0.462 RESID 236 (K): N 123.770 123.770 113.466 10.304 RESID 236 (K): H 8.035 8.035 7.709 0.326 RESID 237 (L): N 116.854 116.854 120.657 -3.803 RESID 237 (L): HA 3.959 3.959 4.044 -0.085 RESID 237 (L): H 6.886 6.886 7.576 -0.690 RESID 238 (Y): N 112.132 112.132 115.472 -3.340 RESID 238 (Y): HA 4.626 4.626 4.611 0.015 RESID 238 (Y): H 7.459 7.459 8.172 -0.713 RESID 239 (G): N 110.898 110.898 107.021 3.877 RESID 239 (G): H 8.442 8.442 7.491 0.951 RESID 240 (K): N 114.400 114.400 120.642 -6.242 RESID 240 (K): HA 4.804 4.804 4.400 0.404 RESID 240 (K): H 7.865 7.865 8.416 -0.551 RESID 241 (R): N 123.851 123.851 124.206 -0.355 RESID 241 (R): H 7.760 7.760 8.764 -1.004 RESID 242 (S): N 135.647 135.647 119.501 16.146 RESID 242 (S): H 9.158 9.158 8.592 0.566 N HA C CA CB H RESID 4 (A): 3.915 ----- ----- ----- ----- -0.101 RESID 5 (G): 2.027 ----- ----- ----- ----- 0.162 RESID 6 (G): 1.193 ----- ----- ----- ----- 0.545 RESID 7 (M): -0.999 ----- ----- ----- ----- 0.426 RESID 8 (S): 1.922 -0.376 ----- ----- ----- 0.496 RESID 9 (E): 0.476 0.091 ----- ----- ----- -0.141 RESID 10 (L): 1.520 ----- ----- ----- ----- 0.091 RESID 11 (Q): 2.069 0.070 ----- ----- ----- -0.478 RESID 12 (W): -1.611 ----- ----- ----- ----- 0.506 RESID 13 (E): 5.197 ----- ----- ----- ----- 0.460 RESID 14 (Q): 1.737 0.053 ----- ----- ----- 0.678 RESID 15 (A): 0.284 0.091 ----- ----- ----- 0.629 RESID 16 (Q): 1.320 -0.221 ----- ----- ----- 0.786 RESID 17 (D): -0.279 0.101 ----- ----- ----- 0.452 RESID 18 (Y): 1.773 ----- ----- ----- ----- 0.476 RESID 19 (L): -2.189 0.894 ----- ----- ----- 0.566 RESID 20 (K): 6.779 0.214 ----- ----- ----- 1.374 RESID 21 (R): 0.567 -0.133 ----- ----- ----- 0.657 RESID 22 (F): -4.206 ----- ----- ----- ----- 0.913 RESID 23 (Y): -0.061 ----- ----- ----- ----- 0.050 RESID 24 (L): -1.642 0.067 ----- ----- ----- -0.864 RESID 25 (Y): 1.181 -0.263 ----- ----- ----- 0.352 RESID 26 (D): 4.141 -0.334 ----- ----- ----- 0.338 RESID 28 (E): 0.411 0.149 ----- ----- ----- -0.147 RESID 29 (T): 2.556 0.124 ----- ----- ----- 0.124 RESID 30 (K): 1.160 0.082 ----- ----- ----- 1.055 RESID 32 (A): -0.838 0.332 ----- ----- ----- -0.272 RESID 33 (N): 2.279 0.007 ----- ----- ----- -0.132 RESID 34 (S): 0.263 0.186 ----- ----- ----- 0.117 RESID 35 (L): 2.175 -0.501 ----- ----- ----- -0.376 RESID 36 (E): -0.322 0.107 ----- ----- ----- 0.300 RESID 37 (A): -0.325 -0.082 ----- ----- ----- 0.356 RESID 38 (K): -0.695 0.328 ----- ----- ----- 0.264 RESID 39 (L): 3.364 0.066 ----- ----- ----- 0.140 RESID 40 (K): -0.908 0.756 ----- ----- ----- 0.016 RESID 41 (E): 1.803 -0.084 ----- ----- ----- -0.276 RESID 42 (M): 3.839 -0.208 ----- ----- ----- -0.151 RESID 43 (Q): 2.339 -0.190 ----- ----- ----- 0.107 RESID 44 (K): -1.695 -0.128 ----- ----- ----- 0.255 RESID 45 (F): 4.427 -0.580 ----- ----- ----- 0.368 RESID 46 (F): -3.702 0.103 ----- ----- ----- 0.081 RESID 47 (G): 2.512 ----- ----- ----- ----- 0.261 RESID 48 (L): -0.768 ----- ----- ----- ----- 0.671 RESID 49 (P): ----- -0.194 ----- ----- ----- ----- RESID 50 (I): 7.071 ----- ----- ----- ----- 0.958 RESID 51 (T): -1.929 ----- ----- ----- ----- -0.636 RESID 52 (G): -2.243 ----- ----- ----- ----- 0.028 RESID 53 (M): -3.483 -0.578 ----- ----- ----- -0.814 RESID 54 (L): -5.248 -0.824 ----- ----- ----- -0.373 RESID 55 (N): -5.899 -0.024 ----- ----- ----- -1.760 RESID 56 (S): 1.949 0.431 ----- ----- ----- -0.756 RESID 57 (R): 1.176 -0.004 ----- ----- ----- -0.048 RESID 58 (V): 0.571 -0.636 ----- ----- ----- -0.451 RESID 59 (I): -1.220 -0.183 ----- ----- ----- -0.229 RESID 60 (E): -0.510 ----- ----- ----- ----- 0.215 RESID 61 (I): 6.053 -0.462 ----- ----- ----- 0.005 RESID 62 (M): -0.381 -0.913 ----- ----- ----- 0.337 RESID 63 (Q): 1.341 -0.007 ----- ----- ----- -0.046 RESID 64 (K): -0.874 0.144 ----- ----- ----- 0.310 RESID 66 (R): -4.695 -0.127 ----- ----- ----- 0.134 RESID 67 (C): 3.294 -0.536 ----- ----- ----- -0.787 RESID 68 (G): 8.111 ----- ----- ----- ----- 1.324 RESID 69 (V): 11.236 -0.595 ----- ----- ----- 2.096 RESID 71 (D): -7.478 0.021 ----- ----- ----- -0.075 RESID 72 (V): -5.283 0.092 ----- ----- ----- -0.713 RESID 73 (A): 1.055 -0.065 ----- ----- ----- -0.232 RESID 74 (E): -2.124 -0.197 ----- ----- ----- 0.660 RESID 75 (Y): 2.181 0.118 ----- ----- ----- -0.405 RESID 76 (S): 2.680 ----- ----- ----- ----- -1.096 RESID 77 (L): 2.784 -0.737 ----- ----- ----- 0.517 RESID 78 (F): 3.623 -0.182 ----- ----- ----- -0.109 RESID 79 (P): ----- -0.125 ----- ----- ----- ----- RESID 80 (N): -4.247 0.005 ----- ----- ----- 0.240 RESID 81 (S): ----- 0.030 ----- ----- ----- ----- RESID 83 (K): -5.814 -0.300 ----- ----- ----- -0.631 RESID 84 (W): 0.212 -0.728 ----- ----- ----- -0.680 RESID 85 (T): -3.130 0.336 ----- ----- ----- -0.060 RESID 86 (S): 4.381 -0.088 ----- ----- ----- -0.034 RESID 87 (K): -0.140 -0.203 ----- ----- ----- -0.129 RESID 88 (V): -3.577 0.475 ----- ----- ----- 0.207 RESID 89 (V): 3.955 0.008 ----- ----- ----- -0.433 RESID 90 (T): 1.678 0.165 ----- ----- ----- 0.060 RESID 91 (Y): 1.435 -0.151 ----- ----- ----- 0.424 RESID 92 (R): -1.291 -0.213 ----- ----- ----- 0.340 RESID 93 (I): 0.745 0.303 ----- ----- ----- -0.057 RESID 94 (V): -1.385 -0.120 ----- ----- ----- 0.342 RESID 95 (S): -0.704 -0.051 ----- ----- ----- -0.317 RESID 96 (Y): -0.226 ----- ----- ----- ----- 0.568 RESID 98 (R): 7.433 0.388 ----- ----- ----- -0.416 RESID 99 (D): 1.686 -0.238 ----- ----- ----- 0.453 RESID 100 (L): -2.592 0.103 ----- ----- ----- -0.687 RESID 102 (H): ----- 0.507 ----- ----- ----- ----- RESID 103 (I): 1.486 0.380 ----- ----- ----- 0.244 RESID 104 (T): 5.190 0.029 ----- ----- ----- -1.193 RESID 105 (V): 2.653 -0.292 ----- ----- ----- -0.308 RESID 106 (D): 0.357 ----- ----- ----- ----- 0.460 RESID 107 (R): 3.624 -0.047 ----- ----- ----- 0.896 RESID 108 (L): 2.673 0.065 ----- ----- ----- 1.330 RESID 109 (V): 4.173 -0.133 ----- ----- ----- 0.642 RESID 110 (S): -2.800 0.014 ----- ----- ----- -0.084 RESID 111 (K): 0.910 -0.110 ----- ----- ----- 0.526 RESID 112 (A): 0.226 0.087 ----- ----- ----- 1.022 RESID 113 (L): -1.341 0.172 ----- ----- ----- 0.354 RESID 114 (N): -0.828 0.197 ----- ----- ----- 0.372 RESID 115 (M): 3.048 0.039 ----- ----- ----- 0.523 RESID 116 (W): 1.184 -0.134 ----- ----- ----- -0.541 RESID 117 (G): -1.248 ----- ----- ----- ----- 1.044 RESID 118 (K): -0.824 -0.131 ----- ----- ----- -0.208 RESID 119 (E): -4.364 0.390 ----- ----- ----- 0.194 RESID 120 (I): -9.921 0.370 ----- ----- ----- -0.599 RESID 121 (P): ----- 0.104 ----- ----- ----- ----- RESID 122 (L): 0.958 0.213 ----- ----- ----- -1.061 RESID 123 (H): -0.558 -0.025 ----- ----- ----- -0.043 RESID 124 (F): -2.679 0.178 ----- ----- ----- -0.570 RESID 125 (R): -1.458 -0.058 ----- ----- ----- -0.442 RESID 126 (K): 3.443 -0.517 ----- ----- ----- 0.049 RESID 127 (V): -1.427 0.177 ----- ----- ----- 0.475 RESID 128 (V): 0.172 0.002 ----- ----- ----- 0.112 RESID 129 (W): 1.218 -0.010 ----- ----- ----- -0.293 RESID 130 (G): -1.311 ----- ----- ----- ----- -0.179 RESID 131 (T): 3.302 -0.188 ----- ----- ----- 0.051 RESID 132 (A): 2.971 -0.011 ----- ----- ----- -0.285 RESID 133 (D): 2.330 -0.213 ----- ----- ----- 0.012 RESID 134 (I): 3.160 -0.315 ----- ----- ----- 0.779 RESID 135 (M): 0.544 0.212 ----- ----- ----- -1.814 RESID 136 (I): 3.603 0.493 ----- ----- ----- 0.627 RESID 137 (G): -1.453 ----- ----- ----- ----- 0.197 RESID 138 (F): -2.638 -0.069 ----- ----- ----- -1.191 RESID 139 (A): -3.855 -0.077 ----- ----- ----- 0.112 RESID 140 (R): -0.537 0.311 ----- ----- ----- -0.244 RESID 141 (G): -0.752 ----- ----- ----- ----- -0.326 RESID 143 (H): 4.083 ----- ----- ----- ----- 1.391 RESID 145 (D): -3.380 -0.106 ----- ----- ----- -0.873 RESID 146 (S): ----- -0.257 ----- ----- ----- -0.274 RESID 147 (Y): 3.388 0.558 ----- ----- ----- -0.649 RESID 149 (F): 3.093 ----- ----- ----- ----- -0.021 RESID 150 (D): -3.001 0.663 ----- ----- ----- -0.179 RESID 151 (G): 1.234 ----- ----- ----- ----- 0.873 RESID 152 (P): ----- -0.389 ----- ----- ----- ----- RESID 153 (G): 3.707 ----- ----- ----- ----- 2.752 RESID 154 (N): 2.958 -0.241 ----- ----- ----- 0.693 RESID 155 (T): 5.134 1.099 ----- ----- ----- 1.300 RESID 156 (L): 5.322 -0.050 ----- ----- ----- 0.107 RESID 157 (A): -5.419 0.085 ----- ----- ----- -0.037 RESID 158 (H): -4.695 -0.215 ----- ----- ----- 0.360 RESID 159 (A): -6.671 -0.097 ----- ----- ----- -2.006 RESID 160 (F): -3.418 -0.347 ----- ----- ----- -0.811 RESID 161 (A): -0.362 -0.233 ----- ----- ----- -0.418 RESID 162 (P): ----- -0.174 ----- ----- ----- ----- RESID 163 (G): -2.610 ----- ----- ----- ----- -1.015 RESID 165 (G): ----- ----- ----- ----- ----- 1.136 RESID 166 (L): ----- -0.147 ----- ----- ----- ----- RESID 167 (G): -0.325 ----- ----- ----- ----- 0.543 RESID 168 (G): 12.356 ----- ----- ----- ----- -0.358 RESID 169 (D): 0.272 ----- ----- ----- ----- 0.733 RESID 170 (A): -3.546 -0.036 ----- ----- ----- -0.345 RESID 171 (H): -0.216 0.242 ----- ----- ----- -0.156 RESID 172 (F): -0.415 ----- ----- ----- ----- 0.046 RESID 173 (D): 1.165 -1.150 ----- ----- ----- -0.804 RESID 174 (E): 5.205 ----- ----- ----- ----- 1.046 RESID 175 (D): -1.732 0.146 ----- ----- ----- 0.778 RESID 176 (E): -2.010 ----- ----- ----- ----- -0.760 RESID 177 (R): -4.742 0.151 ----- ----- ----- -0.847 RESID 178 (W): 2.412 -0.343 ----- ----- ----- 0.095 RESID 179 (T): -1.709 0.238 ----- ----- ----- 0.000 RESID 180 (D): -1.829 -0.410 ----- ----- ----- -0.055 RESID 181 (G): 2.645 ----- ----- ----- ----- 0.301 RESID 182 (S): -1.591 0.063 ----- ----- ----- 0.001 RESID 183 (S): 2.975 ----- ----- ----- ----- -0.321 RESID 184 (L): 0.658 -0.084 ----- ----- ----- 0.020 RESID 185 (G): 3.893 ----- ----- ----- ----- 0.454 RESID 186 (I): 2.510 -0.469 ----- ----- ----- 0.832 RESID 187 (N): 1.595 -0.770 ----- ----- ----- -0.594 RESID 188 (F): 1.854 0.113 ----- ----- ----- 0.859 RESID 189 (L): -2.383 -0.223 ----- ----- ----- 0.642 RESID 191 (A): -1.230 0.164 ----- ----- ----- 0.020 RESID 192 (A): 0.342 0.018 ----- ----- ----- 0.898 RESID 193 (T): 2.351 -0.322 ----- ----- ----- 0.015 RESID 194 (H): -1.079 -0.075 ----- ----- ----- 0.026 RESID 195 (A): -1.373 0.198 ----- ----- ----- 0.475 RESID 196 (L): -0.664 0.025 ----- ----- ----- 0.329 RESID 197 (G): 0.886 ----- ----- ----- ----- 0.106 RESID 198 (H): 0.001 0.437 ----- ----- ----- -0.354 RESID 199 (S): 5.548 -0.114 ----- ----- ----- 0.017 RESID 200 (L): -3.256 ----- ----- ----- ----- -0.191 RESID 201 (G): 3.081 ----- ----- ----- ----- 0.868 RESID 202 (M): -0.310 -0.220 ----- ----- ----- 0.064 RESID 203 (G): 3.175 ----- ----- ----- ----- 0.213 RESID 204 (H): -1.697 0.630 ----- ----- ----- -0.022 RESID 205 (S): 0.507 -0.025 ----- ----- ----- -1.193 RESID 206 (S): 0.174 -0.887 ----- ----- ----- -0.617 RESID 207 (D): 4.510 ----- ----- ----- ----- 0.706 RESID 209 (N): -0.558 0.230 ----- ----- ----- 0.140 RESID 210 (A): 2.326 -0.340 ----- ----- ----- 0.600 RESID 211 (V): 7.797 0.642 ----- ----- ----- 2.801 RESID 212 (M): -1.540 ----- ----- ----- ----- -0.155 RESID 213 (Y): 5.859 ----- ----- ----- ----- 0.554 RESID 215 (T): -1.741 0.173 ----- ----- ----- -1.520 RESID 216 (Y): 3.068 ----- ----- ----- ----- 1.088 RESID 217 (G): 5.797 ----- ----- ----- ----- -0.682 RESID 218 (N): 4.358 -0.439 ----- ----- ----- -0.298 RESID 219 (G): 1.697 ----- ----- ----- ----- 0.036 RESID 220 (D): 2.001 ----- ----- ----- ----- 0.277 RESID 222 (Q): -1.297 ----- ----- ----- ----- -0.258 RESID 223 (N): 0.812 ----- ----- ----- ----- -0.071 RESID 225 (K): -3.760 -0.171 ----- ----- ----- -0.138 RESID 226 (L): -2.438 -0.618 ----- ----- ----- -0.333 RESID 227 (S): 3.571 0.180 ----- ----- ----- 1.282 RESID 228 (Q): ----- 0.332 ----- ----- ----- ----- RESID 229 (D): ----- -0.036 ----- ----- ----- 0.178 RESID 230 (D): 1.215 -0.160 ----- ----- ----- -0.544 RESID 231 (I): 2.423 -0.381 ----- ----- ----- 0.578 RESID 232 (K): -2.184 0.144 ----- ----- ----- 0.982 RESID 233 (G): 1.371 ----- ----- ----- ----- -0.050 RESID 234 (I): 2.052 ----- ----- ----- ----- 0.963 RESID 235 (Q): 4.820 0.307 ----- ----- ----- 0.462 RESID 236 (K): 10.304 ----- ----- ----- ----- 0.326 RESID 237 (L): -3.803 -0.085 ----- ----- ----- -0.690 RESID 238 (Y): -3.340 0.015 ----- ----- ----- -0.713 RESID 239 (G): 3.877 ----- ----- ----- ----- 0.951 RESID 240 (K): -6.242 0.404 ----- ----- ----- -0.551 RESID 241 (R): -0.355 ----- ----- ----- ----- -1.004 RESID 242 (S): 16.146 ----- ----- ----- ----- 0.566 DATA CS_STAT_INFO N RMS: 3.516 ppm Count: 212 Average Difference: -0.664 +/- 3.461 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 205 Average Difference: 0.038 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 215 Average Difference: -0.089 +/- 0.676 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 123.535 -1.845 RESID 3 (E): H 8.332 8.332 8.988 -0.656 RESID 4 (A): N 124.526 124.526 118.322 6.204 RESID 4 (A): H 8.111 8.111 8.250 -0.139 RESID 5 (G): N 108.229 108.229 104.639 3.590 RESID 5 (G): H 8.286 8.286 7.456 0.830 RESID 6 (G): N 108.867 108.867 108.634 0.233 RESID 6 (G): H 8.239 8.239 7.700 0.539 RESID 7 (M): N 119.984 119.984 120.520 -0.536 RESID 7 (M): H 8.044 8.044 7.621 0.423 RESID 8 (S): N 118.771 118.771 118.847 -0.076 RESID 8 (S): HA 4.239 4.239 4.339 -0.100 RESID 8 (S): H 8.738 8.738 8.227 0.511 RESID 9 (E): N 122.551 122.551 122.510 0.041 RESID 9 (E): HA 4.252 4.252 4.164 0.088 RESID 9 (E): H 8.919 8.919 9.062 -0.143 RESID 10 (L): N 120.638 120.638 119.255 1.383 RESID 10 (L): H 8.017 8.017 8.033 -0.016 RESID 11 (Q): N 119.889 119.889 119.598 0.291 RESID 11 (Q): HA 4.134 4.134 3.889 0.245 RESID 11 (Q): H 7.807 7.807 7.921 -0.114 RESID 12 (W): N 120.951 120.951 121.618 -0.667 RESID 12 (W): H 8.202 8.202 8.412 -0.210 RESID 13 (E): N 121.870 121.870 120.874 0.996 RESID 13 (E): H 8.436 8.436 7.755 0.681 RESID 14 (Q): N 120.646 120.646 118.468 2.178 RESID 14 (Q): HA 4.169 4.169 3.976 0.193 RESID 14 (Q): H 8.159 8.159 7.651 0.508 RESID 15 (A): N 123.216 123.216 121.266 1.950 RESID 15 (A): HA 4.338 4.338 4.158 0.180 RESID 15 (A): H 8.355 8.355 8.382 -0.027 RESID 16 (Q): N 117.766 117.766 117.048 0.718 RESID 16 (Q): HA 3.705 3.705 4.080 -0.375 RESID 16 (Q): H 8.440 8.440 7.892 0.548 RESID 17 (D): N 120.090 120.090 120.495 -0.405 RESID 17 (D): HA 4.463 4.463 4.440 0.023 RESID 17 (D): H 7.899 7.899 8.270 -0.371 RESID 18 (Y): N 122.296 122.296 119.277 3.019 RESID 18 (Y): H 8.264 8.264 8.037 0.227 RESID 19 (L): N 117.675 117.675 118.008 -0.333 RESID 19 (L): HA 4.125 4.125 3.531 0.594 RESID 19 (L): H 8.687 8.687 7.431 1.256 RESID 20 (K): N 124.620 124.620 118.052 6.568 RESID 20 (K): HA 4.143 4.143 4.153 -0.010 RESID 20 (K): H 8.790 8.790 7.421 1.369 RESID 21 (R): N 117.608 117.608 118.526 -0.918 RESID 21 (R): HA 3.697 3.697 4.101 -0.404 RESID 21 (R): H 7.835 7.835 7.376 0.459 RESID 22 (F): N 112.136 112.136 116.603 -4.467 RESID 22 (F): H 8.003 8.003 7.095 0.908 RESID 23 (Y): N 116.244 116.244 115.683 0.561 RESID 23 (Y): H 7.678 7.678 8.168 -0.490 RESID 24 (L): N 115.582 115.582 118.368 -2.786 RESID 24 (L): HA 4.135 4.135 4.017 0.118 RESID 24 (L): H 7.238 7.238 7.599 -0.361 RESID 25 (Y): N 119.996 119.996 113.810 6.186 RESID 25 (Y): HA 4.405 4.405 4.843 -0.438 RESID 25 (Y): H 7.826 7.826 7.305 0.521 RESID 26 (D): N 129.292 129.292 121.420 7.872 RESID 26 (D): HA 4.461 4.461 4.775 -0.314 RESID 26 (D): H 8.121 8.121 8.391 -0.270 RESID 28 (E): N 122.115 122.115 121.825 0.290 RESID 28 (E): HA 4.281 4.281 4.215 0.066 RESID 28 (E): H 8.262 8.262 8.317 -0.055 RESID 29 (T): N 114.171 114.171 113.063 1.108 RESID 29 (T): HA 4.222 4.222 4.185 0.037 RESID 29 (T): H 7.496 7.496 7.447 0.049 RESID 30 (K): N 123.019 123.019 121.922 1.097 RESID 30 (K): HA 4.218 4.218 4.268 -0.050 RESID 30 (K): H 8.154 8.154 7.562 0.592 RESID 32 (A): N 126.481 126.481 126.573 -0.092 RESID 32 (A): HA 4.250 4.250 4.183 0.067 RESID 32 (A): H 8.424 8.424 8.697 -0.273 RESID 33 (N): N 116.834 116.834 116.906 -0.072 RESID 33 (N): HA 4.698 4.698 4.603 0.095 RESID 33 (N): H 8.312 8.312 8.417 -0.105 RESID 34 (S): N 116.960 116.960 116.151 0.809 RESID 34 (S): HA 4.522 4.522 4.287 0.235 RESID 34 (S): H 8.112 8.112 8.665 -0.553 RESID 35 (L): N 125.335 125.335 123.376 1.959 RESID 35 (L): HA 3.551 3.551 4.064 -0.513 RESID 35 (L): H 8.324 8.324 8.384 -0.060 RESID 36 (E): N 119.302 119.302 119.687 -0.385 RESID 36 (E): HA 3.943 3.943 4.048 -0.105 RESID 36 (E): H 8.239 8.239 7.851 0.388 RESID 37 (A): N 120.683 120.683 121.065 -0.382 RESID 37 (A): HA 4.047 4.047 4.210 -0.163 RESID 37 (A): H 7.898 7.898 8.008 -0.110 RESID 38 (K): N 119.470 119.470 120.137 -0.667 RESID 38 (K): HA 4.333 4.333 4.119 0.214 RESID 38 (K): H 8.217 8.217 7.610 0.607 RESID 39 (L): N 122.664 122.664 118.843 3.821 RESID 39 (L): HA 3.914 3.914 4.202 -0.288 RESID 39 (L): H 8.658 8.658 8.351 0.307 RESID 40 (K): N 118.301 118.301 118.506 -0.205 RESID 40 (K): HA 4.673 4.673 4.113 0.560 RESID 40 (K): H 8.221 8.221 7.767 0.454 RESID 41 (E): N 121.462 121.462 121.079 0.383 RESID 41 (E): HA 4.068 4.068 4.275 -0.207 RESID 41 (E): H 7.736 7.736 7.773 -0.037 RESID 42 (M): N 123.761 123.761 120.360 3.401 RESID 42 (M): HA 4.046 4.046 4.209 -0.163 RESID 42 (M): H 7.672 7.672 8.533 -0.861 RESID 43 (Q): N 120.035 120.035 118.101 1.934 RESID 43 (Q): HA 3.796 3.796 3.863 -0.067 RESID 43 (Q): H 8.904 8.904 8.168 0.736 RESID 44 (K): N 119.131 119.131 119.649 -0.518 RESID 44 (K): HA 4.052 4.052 4.213 -0.161 RESID 44 (K): H 8.511 8.511 7.819 0.692 RESID 45 (F): N 123.544 123.544 119.759 3.785 RESID 45 (F): HA 3.850 3.850 4.415 -0.565 RESID 45 (F): H 8.438 8.438 8.634 -0.196 RESID 46 (F): N 112.789 112.789 115.843 -3.054 RESID 46 (F): HA 4.582 4.582 4.705 -0.123 RESID 46 (F): H 8.273 8.273 8.445 -0.172 RESID 47 (G): N 110.408 110.408 107.846 2.562 RESID 47 (G): H 7.922 7.922 7.746 0.176 RESID 48 (L): N 121.853 121.853 122.090 -0.237 RESID 48 (L): H 8.747 8.747 7.710 1.037 RESID 49 (P): HA 4.201 4.201 4.514 -0.313 RESID 50 (I): N 127.000 127.000 118.906 8.094 RESID 50 (I): H 8.529 8.529 7.292 1.237 RESID 51 (T): N 116.519 116.519 115.952 0.567 RESID 51 (T): H 7.980 7.980 8.359 -0.379 RESID 52 (G): N 112.725 112.725 115.101 -2.376 RESID 52 (G): H 9.483 9.483 9.283 0.200 RESID 53 (M): N 116.735 116.735 120.224 -3.489 RESID 53 (M): HA 4.044 4.044 4.675 -0.631 RESID 53 (M): H 7.969 7.969 9.093 -1.124 RESID 54 (L): N 122.602 122.602 126.122 -3.520 RESID 54 (L): HA 3.706 3.706 4.661 -0.955 RESID 54 (L): H 7.926 7.926 8.373 -0.447 RESID 55 (N): N 115.755 115.755 120.084 -4.329 RESID 55 (N): HA 4.740 4.740 5.083 -0.343 RESID 55 (N): H 6.555 6.555 8.453 -1.898 RESID 56 (S): N 121.450 121.450 119.737 1.713 RESID 56 (S): HA 4.662 4.662 4.196 0.466 RESID 56 (S): H 8.205 8.205 8.968 -0.763 RESID 57 (R): N 123.219 123.219 123.140 0.079 RESID 57 (R): HA 4.206 4.206 3.972 0.234 RESID 57 (R): H 7.883 7.883 7.732 0.151 RESID 58 (V): N 118.843 118.843 117.329 1.514 RESID 58 (V): HA 3.300 3.300 3.582 -0.282 RESID 58 (V): H 7.594 7.594 8.095 -0.501 RESID 59 (I): N 119.212 119.212 119.503 -0.291 RESID 59 (I): HA 3.469 3.469 3.307 0.162 RESID 59 (I): H 7.326 7.326 6.905 0.421 RESID 60 (E): N 119.544 119.544 119.966 -0.422 RESID 60 (E): H 7.880 7.880 7.455 0.425 RESID 61 (I): N 118.812 118.812 114.030 4.782 RESID 61 (I): HA 3.442 3.442 3.623 -0.181 RESID 61 (I): H 7.217 7.217 7.246 -0.029 RESID 62 (M): N 120.202 120.202 118.130 2.072 RESID 62 (M): HA 3.419 3.419 4.190 -0.771 RESID 62 (M): H 7.820 7.820 7.221 0.599 RESID 63 (Q): N 116.274 116.274 114.673 1.601 RESID 63 (Q): HA 4.241 4.241 4.477 -0.236 RESID 63 (Q): H 7.442 7.442 7.720 -0.278 RESID 64 (K): N 121.450 121.450 122.048 -0.598 RESID 64 (K): HA 4.499 4.499 4.460 0.039 RESID 64 (K): H 7.474 7.474 7.232 0.242 RESID 66 (R): N 113.173 113.173 120.172 -6.999 RESID 66 (R): HA 4.439 4.439 4.372 0.067 RESID 66 (R): H 8.151 8.151 8.208 -0.057 RESID 67 (C): N 121.794 121.794 117.838 3.956 RESID 67 (C): HA 4.420 4.420 5.074 -0.654 RESID 67 (C): H 7.709 7.709 8.170 -0.461 RESID 68 (G): N 116.255 116.255 109.568 6.687 RESID 68 (G): H 9.707 9.707 8.512 1.195 RESID 69 (V): N 126.541 126.541 113.944 12.597 RESID 69 (V): HA 3.807 3.807 4.339 -0.532 RESID 69 (V): H 9.118 9.118 6.862 2.256 RESID 71 (D): N 119.114 119.114 124.420 -5.306 RESID 71 (D): HA 4.483 4.483 4.616 -0.133 RESID 71 (D): H 8.067 8.067 8.594 -0.527 RESID 72 (V): N 112.988 112.988 117.708 -4.720 RESID 72 (V): HA 4.281 4.281 4.320 -0.039 RESID 72 (V): H 6.438 6.438 6.932 -0.494 RESID 73 (A): N 125.902 125.902 125.238 0.664 RESID 73 (A): HA 4.267 4.267 4.236 0.031 RESID 73 (A): H 8.171 8.171 8.423 -0.252 RESID 74 (E): N 120.835 120.835 123.764 -2.929 RESID 74 (E): HA 4.083 4.083 4.357 -0.274 RESID 74 (E): H 8.385 8.385 7.773 0.612 RESID 75 (Y): N 121.820 121.820 120.306 1.514 RESID 75 (Y): HA 4.394 4.394 4.344 0.050 RESID 75 (Y): H 8.102 8.102 8.898 -0.796 RESID 76 (S): N 117.881 117.881 113.992 3.889 RESID 76 (S): H 7.718 7.718 8.727 -1.009 RESID 77 (L): N 123.835 123.835 121.370 2.465 RESID 77 (L): HA 4.092 4.092 4.765 -0.673 RESID 77 (L): H 8.033 8.033 8.029 0.004 RESID 78 (F): N 118.893 118.893 123.471 -4.578 RESID 78 (F): HA 4.845 4.845 4.771 0.074 RESID 78 (F): H 7.822 7.822 8.649 -0.827 RESID 79 (P): HA 4.331 4.331 4.145 0.186 RESID 80 (N): N 118.184 118.184 121.403 -3.219 RESID 80 (N): HA 4.680 4.680 4.584 0.096 RESID 80 (N): H 8.106 8.106 8.224 -0.118 RESID 81 (S): HA 4.636 4.636 4.552 0.084 RESID 83 (K): N 114.696 114.696 118.401 -3.705 RESID 83 (K): HA 4.223 4.223 4.447 -0.224 RESID 83 (K): H 7.361 7.361 7.824 -0.463 RESID 84 (W): N 122.459 122.459 120.730 1.729 RESID 84 (W): HA 4.003 4.003 4.940 -0.937 RESID 84 (W): H 8.020 8.020 8.269 -0.249 RESID 85 (T): N 113.482 113.482 115.913 -2.431 RESID 85 (T): HA 4.586 4.586 4.361 0.225 RESID 85 (T): H 8.833 8.833 8.460 0.373 RESID 86 (S): N 117.316 117.316 114.615 2.701 RESID 86 (S): HA 4.665 4.665 4.678 -0.013 RESID 86 (S): H 7.724 7.724 7.667 0.057 RESID 87 (K): N 120.411 120.411 121.882 -1.471 RESID 87 (K): HA 4.139 4.139 4.381 -0.242 RESID 87 (K): H 8.312 8.312 8.593 -0.281 RESID 88 (V): N 117.674 117.674 121.088 -3.414 RESID 88 (V): HA 4.651 4.651 4.348 0.303 RESID 88 (V): H 7.425 7.425 7.351 0.074 RESID 89 (V): N 131.493 131.493 128.656 2.837 RESID 89 (V): HA 4.141 4.141 4.373 -0.232 RESID 89 (V): H 8.574 8.574 8.908 -0.334 RESID 90 (T): N 118.245 118.245 118.372 -0.127 RESID 90 (T): HA 5.627 5.627 5.166 0.461 RESID 90 (T): H 9.021 9.021 9.175 -0.154 RESID 91 (Y): N 118.267 118.267 121.313 -3.046 RESID 91 (Y): HA 5.674 5.674 5.524 0.150 RESID 91 (Y): H 8.555 8.555 9.393 -0.838 RESID 92 (R): N 120.260 120.260 122.777 -2.517 RESID 92 (R): HA 4.646 4.646 4.967 -0.321 RESID 92 (R): H 8.513 8.513 8.318 0.195 RESID 93 (I): N 128.361 128.361 126.098 2.263 RESID 93 (I): HA 4.619 4.619 4.623 -0.004 RESID 93 (I): H 8.878 8.878 8.787 0.091 RESID 94 (V): N 126.374 126.374 127.005 -0.631 RESID 94 (V): HA 4.000 4.000 4.308 -0.308 RESID 94 (V): H 9.492 9.492 9.127 0.365 RESID 95 (S): N 113.303 113.303 114.298 -0.995 RESID 95 (S): HA 4.705 4.705 4.933 -0.228 RESID 95 (S): H 7.431 7.431 7.715 -0.284 RESID 96 (Y): N 117.054 117.054 119.295 -2.241 RESID 96 (Y): H 8.255 8.255 8.058 0.197 RESID 98 (R): N 128.445 128.445 124.928 3.517 RESID 98 (R): HA 4.338 4.338 4.059 0.279 RESID 98 (R): H 8.964 8.964 8.402 0.562 RESID 99 (D): N 120.412 120.412 118.695 1.717 RESID 99 (D): HA 4.335 4.335 4.498 -0.163 RESID 99 (D): H 8.695 8.695 8.504 0.191 RESID 100 (L): N 116.851 116.851 120.417 -3.566 RESID 100 (L): HA 4.933 4.933 4.841 0.092 RESID 100 (L): H 6.902 6.902 7.484 -0.582 RESID 102 (H): HA 4.167 4.167 3.703 0.464 RESID 103 (I): N 115.469 115.469 113.902 1.567 RESID 103 (I): HA 4.173 4.173 3.784 0.389 RESID 103 (I): H 8.296 8.296 8.113 0.183 RESID 104 (T): N 119.413 119.413 112.887 6.526 RESID 104 (T): HA 4.019 4.019 4.100 -0.081 RESID 104 (T): H 6.915 6.915 7.645 -0.730 RESID 105 (V): N 123.232 123.232 121.737 1.495 RESID 105 (V): HA 3.414 3.414 3.717 -0.303 RESID 105 (V): H 7.379 7.379 7.447 -0.068 RESID 106 (D): N 120.160 120.160 119.590 0.570 RESID 106 (D): H 8.615 8.615 8.189 0.426 RESID 107 (R): N 121.041 121.041 118.098 2.943 RESID 107 (R): HA 4.090 4.090 4.164 -0.074 RESID 107 (R): H 8.372 8.372 7.564 0.808 RESID 108 (L): N 121.644 121.644 119.652 1.992 RESID 108 (L): HA 4.253 4.253 4.143 0.110 RESID 108 (L): H 8.768 8.768 8.065 0.703 RESID 109 (V): N 120.347 120.347 115.844 4.503 RESID 109 (V): HA 3.371 3.371 3.556 -0.185 RESID 109 (V): H 8.762 8.762 8.513 0.249 RESID 110 (S): N 112.949 112.949 117.750 -4.801 RESID 110 (S): HA 4.270 4.270 4.015 0.255 RESID 110 (S): H 7.605 7.605 8.010 -0.405 RESID 111 (K): N 122.434 122.434 121.505 0.929 RESID 111 (K): HA 4.042 4.042 3.987 0.055 RESID 111 (K): H 8.146 8.146 8.078 0.068 RESID 112 (A): N 124.099 124.099 122.586 1.513 RESID 112 (A): HA 4.077 4.077 4.005 0.073 RESID 112 (A): H 8.270 8.270 7.158 1.112 RESID 113 (L): N 116.251 116.251 119.195 -2.944 RESID 113 (L): HA 3.722 3.722 3.677 0.045 RESID 113 (L): H 8.019 8.019 8.079 -0.060 RESID 114 (N): N 116.659 116.659 116.288 0.371 RESID 114 (N): HA 4.529 4.529 4.510 0.019 RESID 114 (N): H 8.197 8.197 8.415 -0.218 RESID 115 (M): N 122.118 122.118 119.238 2.880 RESID 115 (M): HA 4.013 4.013 4.030 -0.017 RESID 115 (M): H 7.918 7.918 7.369 0.549 RESID 116 (W): N 117.117 117.117 116.409 0.708 RESID 116 (W): HA 4.510 4.510 4.776 -0.266 RESID 116 (W): H 6.773 6.773 7.271 -0.498 RESID 117 (G): N 104.656 104.656 108.453 -3.797 RESID 117 (G): H 9.305 9.305 8.201 1.104 RESID 118 (K): N 118.567 118.567 119.619 -1.052 RESID 118 (K): HA 4.177 4.177 4.268 -0.091 RESID 118 (K): H 7.947 7.947 7.839 0.108 RESID 119 (E): N 113.899 113.899 119.204 -5.305 RESID 119 (E): HA 4.808 4.808 4.325 0.483 RESID 119 (E): H 7.773 7.773 8.068 -0.295 RESID 120 (I): N 111.215 111.215 118.734 -7.519 RESID 120 (I): HA 5.321 5.321 4.832 0.489 RESID 120 (I): H 7.528 7.528 8.195 -0.667 RESID 121 (P): HA 4.621 4.621 4.637 -0.016 RESID 122 (L): N 121.481 121.481 123.290 -1.809 RESID 122 (L): HA 4.292 4.292 4.271 0.020 RESID 122 (L): H 6.815 6.815 8.292 -1.477 RESID 123 (H): N 120.769 120.769 121.419 -0.650 RESID 123 (H): HA 4.592 4.592 4.539 0.053 RESID 123 (H): H 7.709 7.709 8.755 -1.046 RESID 124 (F): N 120.530 120.530 121.360 -0.830 RESID 124 (F): HA 5.812 5.812 5.235 0.577 RESID 124 (F): H 8.306 8.306 8.659 -0.353 RESID 125 (R): N 123.891 123.891 124.787 -0.896 RESID 125 (R): HA 4.653 4.653 4.798 -0.145 RESID 125 (R): H 8.408 8.408 8.924 -0.516 RESID 126 (K): N 130.178 130.178 127.023 3.155 RESID 126 (K): HA 3.361 3.361 4.001 -0.640 RESID 126 (K): H 8.468 8.468 8.637 -0.169 RESID 127 (V): N 125.180 125.180 126.122 -0.942 RESID 127 (V): HA 4.508 4.508 4.084 0.424 RESID 127 (V): H 8.679 8.679 8.401 0.278 RESID 128 (V): N 117.584 117.584 116.982 0.602 RESID 128 (V): HA 4.286 4.286 4.407 -0.121 RESID 128 (V): H 8.469 8.469 8.036 0.433 RESID 129 (W): N 119.805 119.805 118.617 1.188 RESID 129 (W): HA 4.686 4.686 4.938 -0.252 RESID 129 (W): H 7.447 7.447 7.400 0.047 RESID 130 (G): N 109.844 109.844 111.687 -1.843 RESID 130 (G): H 8.072 8.072 8.321 -0.249 RESID 131 (T): N 116.125 116.125 111.824 4.301 RESID 131 (T): HA 4.123 4.123 4.268 -0.145 RESID 131 (T): H 8.196 8.196 8.246 -0.050 RESID 132 (A): N 129.613 129.613 128.302 1.311 RESID 132 (A): HA 4.511 4.511 4.502 0.009 RESID 132 (A): H 7.919 7.919 8.214 -0.295 RESID 133 (D): N 123.004 123.004 123.488 -0.484 RESID 133 (D): HA 4.442 4.442 4.445 -0.003 RESID 133 (D): H 8.248 8.248 8.279 -0.031 RESID 134 (I): N 125.478 125.478 120.910 4.568 RESID 134 (I): HA 4.093 4.093 4.372 -0.279 RESID 134 (I): H 8.804 8.804 7.791 1.013 RESID 135 (M): N 127.471 127.471 127.396 0.075 RESID 135 (M): HA 5.194 5.194 5.082 0.112 RESID 135 (M): H 7.437 7.437 9.540 -2.103 RESID 136 (I): N 125.040 125.040 125.075 -0.035 RESID 136 (I): HA 5.577 5.577 5.140 0.437 RESID 136 (I): H 9.085 9.085 9.218 -0.133 RESID 137 (G): N 112.059 112.059 113.711 -1.652 RESID 137 (G): H 8.568 8.568 9.066 -0.498 RESID 138 (F): N 119.447 119.447 119.783 -0.336 RESID 138 (F): HA 5.454 5.454 5.215 0.239 RESID 138 (F): H 7.861 7.861 8.362 -0.501 RESID 139 (A): N 123.657 123.657 124.222 -0.565 RESID 139 (A): HA 4.735 4.735 4.695 0.040 RESID 139 (A): H 8.939 8.939 9.216 -0.277 RESID 140 (R): N 118.688 118.688 121.091 -2.403 RESID 140 (R): HA 5.074 5.074 4.711 0.363 RESID 140 (R): H 8.563 8.563 8.764 -0.201 RESID 141 (G): N 108.964 108.964 111.090 -2.126 RESID 141 (G): H 9.018 9.018 9.310 -0.292 RESID 143 (H): N 120.218 120.218 113.877 6.341 RESID 143 (H): H 8.998 8.998 7.722 1.276 RESID 145 (D): N 117.684 117.684 121.897 -4.213 RESID 145 (D): HA 4.700 4.700 5.035 -0.335 RESID 145 (D): H 7.088 7.088 7.752 -0.664 RESID 146 (S): HA 4.140 4.140 4.224 -0.084 RESID 146 (S): H 8.220 8.220 8.545 -0.325 RESID 147 (Y): N 120.867 120.867 115.807 5.060 RESID 147 (Y): HA 4.788 4.788 4.215 0.573 RESID 147 (Y): H 7.459 7.459 8.176 -0.717 RESID 149 (F): N 120.630 120.630 121.038 -0.408 RESID 149 (F): H 8.018 8.018 8.396 -0.378 RESID 150 (D): N 115.626 115.626 117.404 -1.778 RESID 150 (D): HA 4.843 4.843 4.061 0.782 RESID 150 (D): H 7.543 7.543 7.149 0.394 RESID 151 (G): N 110.700 110.700 106.960 3.740 RESID 151 (G): H 9.074 9.074 8.318 0.756 RESID 152 (P): HA 4.026 4.026 4.317 -0.291 RESID 153 (G): N 118.786 118.786 114.858 3.928 RESID 153 (G): H 11.385 11.385 8.838 2.547 RESID 154 (N): N 120.613 120.613 118.594 2.019 RESID 154 (N): HA 4.198 4.198 4.274 -0.076 RESID 154 (N): H 9.225 9.225 8.403 0.822 RESID 155 (T): N 118.700 118.700 114.382 4.318 RESID 155 (T): HA 5.542 5.542 4.350 1.192 RESID 155 (T): H 9.519 9.519 8.342 1.177 RESID 156 (L): N 122.765 122.765 117.966 4.799 RESID 156 (L): HA 4.942 4.942 5.002 -0.060 RESID 156 (L): H 8.500 8.500 8.233 0.267 RESID 157 (A): N 115.545 115.545 119.824 -4.279 RESID 157 (A): HA 5.007 5.007 4.656 0.351 RESID 157 (A): H 7.545 7.545 7.570 -0.025 RESID 158 (H): N 111.868 111.868 115.105 -3.237 RESID 158 (H): HA 4.617 4.617 4.704 -0.087 RESID 158 (H): H 8.774 8.774 8.520 0.254 RESID 159 (A): N 118.565 118.565 125.873 -7.308 RESID 159 (A): HA 4.657 4.657 4.970 -0.313 RESID 159 (A): H 6.114 6.114 8.146 -2.032 RESID 160 (F): N 118.042 118.042 121.730 -3.688 RESID 160 (F): HA 4.481 4.481 4.888 -0.407 RESID 160 (F): H 7.897 7.897 8.782 -0.885 RESID 161 (A): N 123.548 123.548 124.234 -0.686 RESID 161 (A): HA 4.483 4.483 4.691 -0.208 RESID 161 (A): H 8.089 8.089 8.632 -0.543 RESID 162 (P): HA 2.871 2.871 3.390 -0.519 RESID 163 (G): N 107.255 107.255 107.866 -0.611 RESID 163 (G): H 5.992 5.992 7.206 -1.214 RESID 165 (G): H 9.149 9.149 7.978 1.171 RESID 166 (L): HA 4.153 4.153 4.306 -0.153 RESID 167 (G): N 103.338 103.338 104.905 -1.567 RESID 167 (G): H 7.774 7.774 7.266 0.508 RESID 168 (G): N 121.031 121.031 110.161 10.870 RESID 168 (G): H 7.685 7.685 8.621 -0.936 RESID 169 (D): N 123.703 123.703 123.141 0.562 RESID 169 (D): H 8.578 8.578 7.490 1.088 RESID 170 (A): N 119.569 119.569 120.403 -0.834 RESID 170 (A): HA 4.704 4.704 4.725 -0.021 RESID 170 (A): H 8.371 8.371 8.857 -0.486 RESID 171 (H): N 120.286 120.286 121.372 -1.086 RESID 171 (H): HA 5.730 5.730 5.406 0.324 RESID 171 (H): H 8.513 8.513 8.123 0.390 RESID 172 (F): N 120.919 120.919 121.793 -0.874 RESID 172 (F): H 8.457 8.457 8.633 -0.176 RESID 173 (D): N 123.993 123.993 121.540 2.453 RESID 173 (D): HA 3.896 3.896 5.211 -1.315 RESID 173 (D): H 7.915 7.915 8.652 -0.737 RESID 174 (E): N 132.684 132.684 126.307 6.377 RESID 174 (E): H 9.461 9.461 8.520 0.941 RESID 175 (D): N 117.313 117.313 119.462 -2.149 RESID 175 (D): HA 4.797 4.797 4.824 -0.027 RESID 175 (D): H 8.756 8.756 9.148 -0.392 RESID 176 (E): N 116.511 116.511 120.329 -3.818 RESID 176 (E): H 7.154 7.154 7.919 -0.765 RESID 177 (R): N 121.920 121.920 122.120 -0.200 RESID 177 (R): HA 4.625 4.625 4.511 0.114 RESID 177 (R): H 7.555 7.555 8.186 -0.631 RESID 178 (W): N 129.182 129.182 123.717 5.465 RESID 178 (W): HA 5.113 5.113 5.659 -0.546 RESID 178 (W): H 8.788 8.788 8.566 0.222 RESID 179 (T): N 112.874 112.874 112.750 0.124 RESID 179 (T): HA 5.015 5.015 4.699 0.316 RESID 179 (T): H 8.946 8.946 8.425 0.521 RESID 180 (D): N 121.969 121.969 123.788 -1.819 RESID 180 (D): HA 4.422 4.422 4.808 -0.386 RESID 180 (D): H 8.478 8.478 8.853 -0.375 RESID 181 (G): N 110.059 110.059 109.544 0.515 RESID 181 (G): H 8.572 8.572 8.082 0.490 RESID 182 (S): N 115.564 115.564 116.332 -0.768 RESID 182 (S): HA 4.599 4.599 4.290 0.309 RESID 182 (S): H 8.173 8.173 7.979 0.194 RESID 183 (S): N 117.066 117.066 113.252 3.814 RESID 183 (S): H 7.819 7.819 8.675 -0.856 RESID 184 (L): N 121.954 121.954 117.393 4.561 RESID 184 (L): HA 4.362 4.362 4.706 -0.344 RESID 184 (L): H 8.104 8.104 7.347 0.757 RESID 185 (G): N 108.989 108.989 107.781 1.208 RESID 185 (G): H 7.954 7.954 7.614 0.340 RESID 186 (I): N 123.084 123.084 120.217 2.867 RESID 186 (I): HA 3.779 3.779 4.168 -0.389 RESID 186 (I): H 8.878 8.878 8.195 0.683 RESID 187 (N): N 126.999 126.999 122.072 4.927 RESID 187 (N): HA 4.396 4.396 5.106 -0.710 RESID 187 (N): H 8.575 8.575 8.622 -0.047 RESID 188 (F): N 129.819 129.819 128.624 1.195 RESID 188 (F): HA 4.591 4.591 4.313 0.278 RESID 188 (F): H 9.365 9.365 8.305 1.060 RESID 189 (L): N 119.292 119.292 121.448 -2.156 RESID 189 (L): HA 3.833 3.833 3.804 0.029 RESID 189 (L): H 8.551 8.551 7.886 0.665 RESID 191 (A): N 120.347 120.347 122.232 -1.885 RESID 191 (A): HA 4.297 4.297 4.022 0.275 RESID 191 (A): H 7.973 7.973 7.758 0.215 RESID 192 (A): N 121.365 121.365 119.675 1.690 RESID 192 (A): HA 4.017 4.017 4.174 -0.157 RESID 192 (A): H 9.258 9.258 7.834 1.424 RESID 193 (T): N 117.027 117.027 114.421 2.606 RESID 193 (T): HA 3.825 3.825 4.048 -0.223 RESID 193 (T): H 8.209 8.209 7.792 0.417 RESID 194 (H): N 120.231 120.231 120.843 -0.612 RESID 194 (H): HA 4.233 4.233 4.449 -0.216 RESID 194 (H): H 7.805 7.805 7.830 -0.025 RESID 195 (A): N 121.346 121.346 123.251 -1.905 RESID 195 (A): HA 4.180 4.180 4.238 -0.058 RESID 195 (A): H 8.693 8.693 7.592 1.101 RESID 196 (L): N 114.951 114.951 115.600 -0.649 RESID 196 (L): HA 4.158 4.158 4.378 -0.220 RESID 196 (L): H 8.714 8.714 8.902 -0.188 RESID 197 (G): N 107.954 107.954 108.436 -0.482 RESID 197 (G): H 7.540 7.540 7.802 -0.262 RESID 198 (H): N 121.996 121.996 121.206 0.790 RESID 198 (H): HA 4.809 4.809 4.341 0.468 RESID 198 (H): H 7.205 7.205 7.844 -0.639 RESID 199 (S): N 118.570 118.570 115.018 3.552 RESID 199 (S): HA 4.448 4.448 4.537 -0.089 RESID 199 (S): H 7.886 7.886 7.900 -0.014 RESID 200 (L): N 114.779 114.779 118.093 -3.314 RESID 200 (L): H 7.106 7.106 7.432 -0.326 RESID 201 (G): N 108.350 108.350 105.753 2.597 RESID 201 (G): H 8.213 8.213 7.751 0.462 RESID 202 (M): N 119.623 119.623 120.488 -0.865 RESID 202 (M): HA 4.484 4.484 4.451 0.033 RESID 202 (M): H 8.189 8.189 7.374 0.815 RESID 203 (G): N 109.770 109.770 108.923 0.847 RESID 203 (G): H 8.413 8.413 8.271 0.142 RESID 204 (H): N 115.793 115.793 117.819 -2.026 RESID 204 (H): HA 5.374 5.374 4.661 0.713 RESID 204 (H): H 8.383 8.383 8.366 0.017 RESID 205 (S): N 115.497 115.497 114.700 0.797 RESID 205 (S): HA 4.721 4.721 4.789 -0.068 RESID 205 (S): H 7.223 7.223 8.655 -1.432 RESID 206 (S): N 119.268 119.268 119.132 0.136 RESID 206 (S): HA 3.721 3.721 4.730 -1.009 RESID 206 (S): H 8.290 8.290 8.781 -0.491 RESID 207 (D): N 126.656 126.656 124.479 2.177 RESID 207 (D): H 8.541 8.541 7.618 0.923 RESID 209 (N): N 115.911 115.911 116.760 -0.849 RESID 209 (N): HA 4.616 4.616 4.367 0.249 RESID 209 (N): H 8.374 8.374 8.400 -0.026 RESID 210 (A): N 124.929 124.929 121.385 3.544 RESID 210 (A): HA 4.154 4.154 4.358 -0.204 RESID 210 (A): H 8.182 8.182 7.228 0.954 RESID 211 (V): N 130.383 130.383 120.362 10.021 RESID 211 (V): HA 4.250 4.250 3.817 0.433 RESID 211 (V): H 11.554 11.554 8.608 2.946 RESID 212 (M): N 113.319 113.319 116.605 -3.286 RESID 212 (M): H 7.741 7.741 7.947 -0.206 RESID 213 (Y): N 130.006 130.006 122.417 7.589 RESID 213 (Y): H 7.899 7.899 7.808 0.091 RESID 215 (T): N 104.747 104.747 111.206 -6.459 RESID 215 (T): HA 4.404 4.404 4.366 0.038 RESID 215 (T): H 6.402 6.402 7.906 -1.504 RESID 216 (Y): N 124.699 124.699 123.405 1.294 RESID 216 (Y): H 8.341 8.341 7.944 0.397 RESID 217 (G): N 116.288 116.288 109.735 6.553 RESID 217 (G): H 7.685 7.685 8.113 -0.428 RESID 218 (N): N 119.920 119.920 115.522 4.398 RESID 218 (N): HA 4.620 4.620 4.890 -0.270 RESID 218 (N): H 8.221 8.221 8.557 -0.336 RESID 219 (G): N 109.601 109.601 107.281 2.320 RESID 219 (G): H 8.072 8.072 7.848 0.224 RESID 220 (D): N 123.006 123.006 122.833 0.173 RESID 220 (D): H 8.280 8.280 8.334 -0.054 RESID 222 (Q): N 116.642 116.642 117.884 -1.242 RESID 222 (Q): H 8.215 8.215 8.324 -0.109 RESID 223 (N): N 118.361 118.361 118.321 0.040 RESID 223 (N): H 7.970 7.970 8.311 -0.341 RESID 225 (K): N 122.215 122.215 125.579 -3.364 RESID 225 (K): HA 4.416 4.416 4.426 -0.010 RESID 225 (K): H 7.656 7.656 7.830 -0.174 RESID 226 (L): N 119.165 119.165 118.811 0.354 RESID 226 (L): HA 4.088 4.088 4.624 -0.536 RESID 226 (L): H 7.984 7.984 8.121 -0.137 RESID 227 (S): N 120.520 120.520 115.615 4.905 RESID 227 (S): HA 4.676 4.676 4.429 0.247 RESID 227 (S): H 9.646 9.646 8.606 1.040 RESID 228 (Q): HA 4.674 4.674 4.138 0.536 RESID 229 (D): HA 4.374 4.374 4.394 -0.020 RESID 229 (D): H 8.113 8.113 8.524 -0.411 RESID 230 (D): N 119.878 119.878 119.083 0.795 RESID 230 (D): HA 4.338 4.338 4.460 -0.122 RESID 230 (D): H 7.397 7.397 7.656 -0.259 RESID 231 (I): N 120.389 120.389 120.031 0.358 RESID 231 (I): HA 3.655 3.655 3.714 -0.059 RESID 231 (I): H 8.100 8.100 7.404 0.696 RESID 232 (K): N 119.084 119.084 119.564 -0.480 RESID 232 (K): HA 4.095 4.095 3.996 0.099 RESID 232 (K): H 8.581 8.581 7.772 0.809 RESID 233 (G): N 106.424 106.424 106.445 -0.021 RESID 233 (G): H 8.061 8.061 7.652 0.409 RESID 234 (I): N 125.166 125.166 122.053 3.113 RESID 234 (I): H 8.517 8.517 7.490 1.027 RESID 235 (Q): N 122.969 122.969 120.115 2.854 RESID 235 (Q): HA 4.381 4.381 3.957 0.424 RESID 235 (Q): H 8.291 8.291 8.091 0.200 RESID 236 (K): N 123.770 123.770 118.324 5.446 RESID 236 (K): H 8.035 8.035 7.742 0.293 RESID 237 (L): N 116.854 116.854 117.586 -0.732 RESID 237 (L): HA 3.959 3.959 3.860 0.099 RESID 237 (L): H 6.886 6.886 7.683 -0.797 RESID 238 (Y): N 112.132 112.132 113.106 -0.974 RESID 238 (Y): HA 4.626 4.626 4.560 0.066 RESID 238 (Y): H 7.459 7.459 7.270 0.189 RESID 239 (G): N 110.898 110.898 106.412 4.486 RESID 239 (G): H 8.442 8.442 7.778 0.664 RESID 240 (K): N 114.400 114.400 120.596 -6.196 RESID 240 (K): HA 4.804 4.804 4.448 0.356 RESID 240 (K): H 7.865 7.865 8.423 -0.558 RESID 241 (R): N 123.851 123.851 124.518 -0.667 RESID 241 (R): H 7.760 7.760 8.688 -0.928 RESID 242 (S): N 135.647 135.647 113.157 22.490 RESID 242 (S): H 9.158 9.158 8.495 0.663 N HA C CA CB H RESID 4 (A): 6.204 ----- ----- ----- ----- -0.139 RESID 5 (G): 3.590 ----- ----- ----- ----- 0.830 RESID 6 (G): 0.233 ----- ----- ----- ----- 0.539 RESID 7 (M): -0.536 ----- ----- ----- ----- 0.423 RESID 8 (S): -0.076 -0.100 ----- ----- ----- 0.511 RESID 9 (E): 0.041 0.088 ----- ----- ----- -0.143 RESID 10 (L): 1.383 ----- ----- ----- ----- -0.016 RESID 11 (Q): 0.291 0.245 ----- ----- ----- -0.114 RESID 12 (W): -0.667 ----- ----- ----- ----- -0.210 RESID 13 (E): 0.996 ----- ----- ----- ----- 0.681 RESID 14 (Q): 2.178 0.193 ----- ----- ----- 0.508 RESID 15 (A): 1.950 0.180 ----- ----- ----- -0.027 RESID 16 (Q): 0.718 -0.375 ----- ----- ----- 0.548 RESID 17 (D): -0.405 0.023 ----- ----- ----- -0.371 RESID 18 (Y): 3.019 ----- ----- ----- ----- 0.227 RESID 19 (L): -0.333 0.594 ----- ----- ----- 1.256 RESID 20 (K): 6.568 -0.010 ----- ----- ----- 1.369 RESID 21 (R): -0.918 -0.404 ----- ----- ----- 0.459 RESID 22 (F): -4.467 ----- ----- ----- ----- 0.908 RESID 23 (Y): 0.561 ----- ----- ----- ----- -0.490 RESID 24 (L): -2.786 0.118 ----- ----- ----- -0.361 RESID 25 (Y): 6.186 -0.438 ----- ----- ----- 0.521 RESID 26 (D): 7.872 -0.314 ----- ----- ----- -0.270 RESID 28 (E): 0.290 0.066 ----- ----- ----- -0.055 RESID 29 (T): 1.108 0.037 ----- ----- ----- 0.049 RESID 30 (K): 1.097 -0.050 ----- ----- ----- 0.592 RESID 32 (A): -0.092 0.067 ----- ----- ----- -0.273 RESID 33 (N): -0.072 0.095 ----- ----- ----- -0.105 RESID 34 (S): 0.809 0.235 ----- ----- ----- -0.553 RESID 35 (L): 1.959 -0.513 ----- ----- ----- -0.060 RESID 36 (E): -0.385 -0.105 ----- ----- ----- 0.388 RESID 37 (A): -0.382 -0.163 ----- ----- ----- -0.110 RESID 38 (K): -0.667 0.214 ----- ----- ----- 0.607 RESID 39 (L): 3.821 -0.288 ----- ----- ----- 0.307 RESID 40 (K): -0.205 0.560 ----- ----- ----- 0.454 RESID 41 (E): 0.383 -0.207 ----- ----- ----- -0.037 RESID 42 (M): 3.401 -0.163 ----- ----- ----- -0.861 RESID 43 (Q): 1.934 -0.067 ----- ----- ----- 0.736 RESID 44 (K): -0.518 -0.161 ----- ----- ----- 0.692 RESID 45 (F): 3.785 -0.565 ----- ----- ----- -0.196 RESID 46 (F): -3.054 -0.123 ----- ----- ----- -0.172 RESID 47 (G): 2.562 ----- ----- ----- ----- 0.176 RESID 48 (L): -0.237 ----- ----- ----- ----- 1.037 RESID 49 (P): ----- -0.313 ----- ----- ----- ----- RESID 50 (I): 8.094 ----- ----- ----- ----- 1.237 RESID 51 (T): 0.567 ----- ----- ----- ----- -0.379 RESID 52 (G): -2.376 ----- ----- ----- ----- 0.200 RESID 53 (M): -3.489 -0.631 ----- ----- ----- -1.124 RESID 54 (L): -3.520 -0.955 ----- ----- ----- -0.447 RESID 55 (N): -4.329 -0.343 ----- ----- ----- -1.898 RESID 56 (S): 1.713 0.466 ----- ----- ----- -0.763 RESID 57 (R): 0.079 0.234 ----- ----- ----- 0.151 RESID 58 (V): 1.514 -0.282 ----- ----- ----- -0.501 RESID 59 (I): -0.291 0.162 ----- ----- ----- 0.421 RESID 60 (E): -0.422 ----- ----- ----- ----- 0.425 RESID 61 (I): 4.782 -0.181 ----- ----- ----- -0.029 RESID 62 (M): 2.072 -0.771 ----- ----- ----- 0.599 RESID 63 (Q): 1.601 -0.236 ----- ----- ----- -0.278 RESID 64 (K): -0.598 0.039 ----- ----- ----- 0.242 RESID 66 (R): -6.999 0.067 ----- ----- ----- -0.057 RESID 67 (C): 3.956 -0.654 ----- ----- ----- -0.461 RESID 68 (G): 6.687 ----- ----- ----- ----- 1.195 RESID 69 (V): 12.597 -0.532 ----- ----- ----- 2.256 RESID 71 (D): -5.306 -0.133 ----- ----- ----- -0.527 RESID 72 (V): -4.720 -0.039 ----- ----- ----- -0.494 RESID 73 (A): 0.664 0.031 ----- ----- ----- -0.252 RESID 74 (E): -2.929 -0.274 ----- ----- ----- 0.612 RESID 75 (Y): 1.514 0.050 ----- ----- ----- -0.796 RESID 76 (S): 3.889 ----- ----- ----- ----- -1.009 RESID 77 (L): 2.465 -0.673 ----- ----- ----- 0.004 RESID 78 (F): -4.578 0.074 ----- ----- ----- -0.827 RESID 79 (P): ----- 0.186 ----- ----- ----- ----- RESID 80 (N): -3.219 0.096 ----- ----- ----- -0.118 RESID 81 (S): ----- 0.084 ----- ----- ----- ----- RESID 83 (K): -3.705 -0.224 ----- ----- ----- -0.463 RESID 84 (W): 1.729 -0.937 ----- ----- ----- -0.249 RESID 85 (T): -2.431 0.225 ----- ----- ----- 0.373 RESID 86 (S): 2.701 -0.013 ----- ----- ----- 0.057 RESID 87 (K): -1.471 -0.242 ----- ----- ----- -0.281 RESID 88 (V): -3.414 0.303 ----- ----- ----- 0.074 RESID 89 (V): 2.837 -0.232 ----- ----- ----- -0.334 RESID 90 (T): -0.127 0.461 ----- ----- ----- -0.154 RESID 91 (Y): -3.046 0.150 ----- ----- ----- -0.838 RESID 92 (R): -2.517 -0.321 ----- ----- ----- 0.195 RESID 93 (I): 2.263 -0.004 ----- ----- ----- 0.091 RESID 94 (V): -0.631 -0.308 ----- ----- ----- 0.365 RESID 95 (S): -0.995 -0.228 ----- ----- ----- -0.284 RESID 96 (Y): -2.241 ----- ----- ----- ----- 0.197 RESID 98 (R): 3.517 0.279 ----- ----- ----- 0.562 RESID 99 (D): 1.717 -0.163 ----- ----- ----- 0.191 RESID 100 (L): -3.566 0.092 ----- ----- ----- -0.582 RESID 102 (H): ----- 0.464 ----- ----- ----- ----- RESID 103 (I): 1.567 0.389 ----- ----- ----- 0.183 RESID 104 (T): 6.526 -0.081 ----- ----- ----- -0.730 RESID 105 (V): 1.495 -0.303 ----- ----- ----- -0.068 RESID 106 (D): 0.570 ----- ----- ----- ----- 0.426 RESID 107 (R): 2.943 -0.074 ----- ----- ----- 0.808 RESID 108 (L): 1.992 0.110 ----- ----- ----- 0.703 RESID 109 (V): 4.503 -0.185 ----- ----- ----- 0.249 RESID 110 (S): -4.801 0.255 ----- ----- ----- -0.405 RESID 111 (K): 0.929 0.055 ----- ----- ----- 0.068 RESID 112 (A): 1.513 0.073 ----- ----- ----- 1.112 RESID 113 (L): -2.944 0.045 ----- ----- ----- -0.060 RESID 114 (N): 0.371 0.019 ----- ----- ----- -0.218 RESID 115 (M): 2.880 -0.017 ----- ----- ----- 0.549 RESID 116 (W): 0.708 -0.266 ----- ----- ----- -0.498 RESID 117 (G): -3.797 ----- ----- ----- ----- 1.104 RESID 118 (K): -1.052 -0.091 ----- ----- ----- 0.108 RESID 119 (E): -5.305 0.483 ----- ----- ----- -0.295 RESID 120 (I): -7.519 0.489 ----- ----- ----- -0.667 RESID 121 (P): ----- -0.016 ----- ----- ----- ----- RESID 122 (L): -1.809 0.020 ----- ----- ----- -1.477 RESID 123 (H): -0.650 0.053 ----- ----- ----- -1.046 RESID 124 (F): -0.830 0.577 ----- ----- ----- -0.353 RESID 125 (R): -0.896 -0.145 ----- ----- ----- -0.516 RESID 126 (K): 3.155 -0.640 ----- ----- ----- -0.169 RESID 127 (V): -0.942 0.424 ----- ----- ----- 0.278 RESID 128 (V): 0.602 -0.121 ----- ----- ----- 0.433 RESID 129 (W): 1.188 -0.252 ----- ----- ----- 0.047 RESID 130 (G): -1.843 ----- ----- ----- ----- -0.249 RESID 131 (T): 4.301 -0.145 ----- ----- ----- -0.050 RESID 132 (A): 1.311 0.009 ----- ----- ----- -0.295 RESID 133 (D): -0.484 -0.003 ----- ----- ----- -0.031 RESID 134 (I): 4.568 -0.279 ----- ----- ----- 1.013 RESID 135 (M): 0.075 0.112 ----- ----- ----- -2.103 RESID 136 (I): -0.035 0.437 ----- ----- ----- -0.133 RESID 137 (G): -1.652 ----- ----- ----- ----- -0.498 RESID 138 (F): -0.336 0.239 ----- ----- ----- -0.501 RESID 139 (A): -0.565 0.040 ----- ----- ----- -0.277 RESID 140 (R): -2.403 0.363 ----- ----- ----- -0.201 RESID 141 (G): -2.126 ----- ----- ----- ----- -0.292 RESID 143 (H): 6.341 ----- ----- ----- ----- 1.276 RESID 145 (D): -4.213 -0.335 ----- ----- ----- -0.664 RESID 146 (S): ----- -0.084 ----- ----- ----- -0.325 RESID 147 (Y): 5.060 0.573 ----- ----- ----- -0.717 RESID 149 (F): -0.408 ----- ----- ----- ----- -0.378 RESID 150 (D): -1.778 0.782 ----- ----- ----- 0.394 RESID 151 (G): 3.740 ----- ----- ----- ----- 0.756 RESID 152 (P): ----- -0.291 ----- ----- ----- ----- RESID 153 (G): 3.928 ----- ----- ----- ----- 2.547 RESID 154 (N): 2.019 -0.076 ----- ----- ----- 0.822 RESID 155 (T): 4.318 1.192 ----- ----- ----- 1.177 RESID 156 (L): 4.799 -0.060 ----- ----- ----- 0.267 RESID 157 (A): -4.279 0.351 ----- ----- ----- -0.025 RESID 158 (H): -3.237 -0.087 ----- ----- ----- 0.254 RESID 159 (A): -7.308 -0.313 ----- ----- ----- -2.032 RESID 160 (F): -3.688 -0.407 ----- ----- ----- -0.885 RESID 161 (A): -0.686 -0.208 ----- ----- ----- -0.543 RESID 162 (P): ----- -0.519 ----- ----- ----- ----- RESID 163 (G): -0.611 ----- ----- ----- ----- -1.214 RESID 165 (G): ----- ----- ----- ----- ----- 1.171 RESID 166 (L): ----- -0.153 ----- ----- ----- ----- RESID 167 (G): -1.567 ----- ----- ----- ----- 0.508 RESID 168 (G): 10.870 ----- ----- ----- ----- -0.936 RESID 169 (D): 0.562 ----- ----- ----- ----- 1.088 RESID 170 (A): -0.834 -0.021 ----- ----- ----- -0.486 RESID 171 (H): -1.086 0.324 ----- ----- ----- 0.390 RESID 172 (F): -0.874 ----- ----- ----- ----- -0.176 RESID 173 (D): 2.453 -1.315 ----- ----- ----- -0.737 RESID 174 (E): 6.377 ----- ----- ----- ----- 0.941 RESID 175 (D): -2.149 -0.027 ----- ----- ----- -0.392 RESID 176 (E): -3.818 ----- ----- ----- ----- -0.765 RESID 177 (R): -0.200 0.114 ----- ----- ----- -0.631 RESID 178 (W): 5.465 -0.546 ----- ----- ----- 0.222 RESID 179 (T): 0.124 0.316 ----- ----- ----- 0.521 RESID 180 (D): -1.819 -0.386 ----- ----- ----- -0.375 RESID 181 (G): 0.515 ----- ----- ----- ----- 0.490 RESID 182 (S): -0.768 0.309 ----- ----- ----- 0.194 RESID 183 (S): 3.814 ----- ----- ----- ----- -0.856 RESID 184 (L): 4.561 -0.344 ----- ----- ----- 0.757 RESID 185 (G): 1.208 ----- ----- ----- ----- 0.340 RESID 186 (I): 2.867 -0.389 ----- ----- ----- 0.683 RESID 187 (N): 4.927 -0.710 ----- ----- ----- -0.047 RESID 188 (F): 1.195 0.278 ----- ----- ----- 1.060 RESID 189 (L): -2.156 0.029 ----- ----- ----- 0.665 RESID 191 (A): -1.885 0.275 ----- ----- ----- 0.215 RESID 192 (A): 1.690 -0.157 ----- ----- ----- 1.424 RESID 193 (T): 2.606 -0.223 ----- ----- ----- 0.417 RESID 194 (H): -0.612 -0.216 ----- ----- ----- -0.025 RESID 195 (A): -1.905 -0.058 ----- ----- ----- 1.101 RESID 196 (L): -0.649 -0.220 ----- ----- ----- -0.188 RESID 197 (G): -0.482 ----- ----- ----- ----- -0.262 RESID 198 (H): 0.790 0.468 ----- ----- ----- -0.639 RESID 199 (S): 3.552 -0.089 ----- ----- ----- -0.014 RESID 200 (L): -3.314 ----- ----- ----- ----- -0.326 RESID 201 (G): 2.597 ----- ----- ----- ----- 0.462 RESID 202 (M): -0.865 0.033 ----- ----- ----- 0.815 RESID 203 (G): 0.847 ----- ----- ----- ----- 0.142 RESID 204 (H): -2.026 0.713 ----- ----- ----- 0.017 RESID 205 (S): 0.797 -0.068 ----- ----- ----- -1.432 RESID 206 (S): 0.136 -1.009 ----- ----- ----- -0.491 RESID 207 (D): 2.177 ----- ----- ----- ----- 0.923 RESID 209 (N): -0.849 0.249 ----- ----- ----- -0.026 RESID 210 (A): 3.544 -0.204 ----- ----- ----- 0.954 RESID 211 (V): 10.021 0.433 ----- ----- ----- 2.946 RESID 212 (M): -3.286 ----- ----- ----- ----- -0.206 RESID 213 (Y): 7.589 ----- ----- ----- ----- 0.091 RESID 215 (T): -6.459 0.038 ----- ----- ----- -1.504 RESID 216 (Y): 1.294 ----- ----- ----- ----- 0.397 RESID 217 (G): 6.553 ----- ----- ----- ----- -0.428 RESID 218 (N): 4.398 -0.270 ----- ----- ----- -0.336 RESID 219 (G): 2.320 ----- ----- ----- ----- 0.224 RESID 220 (D): 0.173 ----- ----- ----- ----- -0.054 RESID 222 (Q): -1.242 ----- ----- ----- ----- -0.109 RESID 223 (N): 0.040 ----- ----- ----- ----- -0.341 RESID 225 (K): -3.364 -0.010 ----- ----- ----- -0.174 RESID 226 (L): 0.354 -0.536 ----- ----- ----- -0.137 RESID 227 (S): 4.905 0.247 ----- ----- ----- 1.040 RESID 228 (Q): ----- 0.536 ----- ----- ----- ----- RESID 229 (D): ----- -0.020 ----- ----- ----- -0.411 RESID 230 (D): 0.795 -0.122 ----- ----- ----- -0.259 RESID 231 (I): 0.358 -0.059 ----- ----- ----- 0.696 RESID 232 (K): -0.480 0.099 ----- ----- ----- 0.809 RESID 233 (G): -0.021 ----- ----- ----- ----- 0.409 RESID 234 (I): 3.113 ----- ----- ----- ----- 1.027 RESID 235 (Q): 2.854 0.424 ----- ----- ----- 0.200 RESID 236 (K): 5.446 ----- ----- ----- ----- 0.293 RESID 237 (L): -0.732 0.099 ----- ----- ----- -0.797 RESID 238 (Y): -0.974 0.066 ----- ----- ----- 0.189 RESID 239 (G): 4.486 ----- ----- ----- ----- 0.664 RESID 240 (K): -6.196 0.356 ----- ----- ----- -0.558 RESID 241 (R): -0.667 ----- ----- ----- ----- -0.928 RESID 242 (S): 22.490 ----- ----- ----- ----- 0.663 DATA CS_STAT_INFO N RMS: 3.647 ppm Count: 212 Average Difference: -0.661 +/- 3.595 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 205 Average Difference: 0.047 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 215 Average Difference: -0.054 +/- 0.704 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 122.929 -1.239 RESID 3 (E): H 8.332 8.332 8.714 -0.382 RESID 4 (A): N 124.526 124.526 119.406 5.120 RESID 4 (A): H 8.111 8.111 8.095 0.016 RESID 5 (G): N 108.229 108.229 104.234 3.995 RESID 5 (G): H 8.286 8.286 7.732 0.554 RESID 6 (G): N 108.867 108.867 108.316 0.551 RESID 6 (G): H 8.239 8.239 7.465 0.774 RESID 7 (M): N 119.984 119.984 121.215 -1.231 RESID 7 (M): H 8.044 8.044 7.711 0.333 RESID 8 (S): N 118.771 118.771 117.692 1.079 RESID 8 (S): HA 4.239 4.239 4.378 -0.139 RESID 8 (S): H 8.738 8.738 8.119 0.619 RESID 9 (E): N 122.551 122.551 122.533 0.018 RESID 9 (E): HA 4.252 4.252 4.069 0.183 RESID 9 (E): H 8.919 8.919 8.975 -0.056 RESID 10 (L): N 120.638 120.638 118.523 2.115 RESID 10 (L): H 8.017 8.017 7.976 0.041 RESID 11 (Q): N 119.889 119.889 118.952 0.937 RESID 11 (Q): HA 4.134 4.134 3.934 0.200 RESID 11 (Q): H 7.807 7.807 8.143 -0.336 RESID 12 (W): N 120.951 120.951 122.226 -1.275 RESID 12 (W): H 8.202 8.202 7.977 0.225 RESID 13 (E): N 121.870 121.870 120.039 1.831 RESID 13 (E): H 8.436 8.436 7.732 0.704 RESID 14 (Q): N 120.646 120.646 118.217 2.429 RESID 14 (Q): HA 4.169 4.169 4.094 0.075 RESID 14 (Q): H 8.159 8.159 7.777 0.382 RESID 15 (A): N 123.216 123.216 124.033 -0.817 RESID 15 (A): HA 4.338 4.338 4.406 -0.068 RESID 15 (A): H 8.355 8.355 7.748 0.607 RESID 16 (Q): N 117.766 117.766 118.282 -0.516 RESID 16 (Q): HA 3.705 3.705 3.751 -0.046 RESID 16 (Q): H 8.440 8.440 7.969 0.471 RESID 17 (D): N 120.090 120.090 119.314 0.776 RESID 17 (D): HA 4.463 4.463 4.276 0.187 RESID 17 (D): H 7.899 7.899 7.945 -0.046 RESID 18 (Y): N 122.296 122.296 119.899 2.397 RESID 18 (Y): H 8.264 8.264 7.509 0.755 RESID 19 (L): N 117.675 117.675 119.210 -1.535 RESID 19 (L): HA 4.125 4.125 3.145 0.980 RESID 19 (L): H 8.687 8.687 8.266 0.421 RESID 20 (K): N 124.620 124.620 117.320 7.300 RESID 20 (K): HA 4.143 4.143 4.054 0.089 RESID 20 (K): H 8.790 8.790 7.190 1.600 RESID 21 (R): N 117.608 117.608 118.994 -1.386 RESID 21 (R): HA 3.697 3.697 3.981 -0.284 RESID 21 (R): H 7.835 7.835 7.197 0.638 RESID 22 (F): N 112.136 112.136 116.903 -4.767 RESID 22 (F): H 8.003 8.003 7.141 0.862 RESID 23 (Y): N 116.244 116.244 113.719 2.525 RESID 23 (Y): H 7.678 7.678 7.980 -0.302 RESID 24 (L): N 115.582 115.582 119.655 -4.073 RESID 24 (L): HA 4.135 4.135 4.012 0.123 RESID 24 (L): H 7.238 7.238 7.920 -0.682 RESID 25 (Y): N 119.996 119.996 119.546 0.450 RESID 25 (Y): HA 4.405 4.405 4.730 -0.325 RESID 25 (Y): H 7.826 7.826 7.687 0.139 RESID 26 (D): N 129.292 129.292 123.766 5.526 RESID 26 (D): HA 4.461 4.461 4.391 0.070 RESID 26 (D): H 8.121 8.121 7.486 0.635 RESID 28 (E): N 122.115 122.115 120.579 1.536 RESID 28 (E): HA 4.281 4.281 4.240 0.041 RESID 28 (E): H 8.262 8.262 8.494 -0.232 RESID 29 (T): N 114.171 114.171 113.436 0.735 RESID 29 (T): HA 4.222 4.222 4.254 -0.032 RESID 29 (T): H 7.496 7.496 7.349 0.147 RESID 30 (K): N 123.019 123.019 122.606 0.413 RESID 30 (K): HA 4.218 4.218 4.214 0.004 RESID 30 (K): H 8.154 8.154 7.344 0.810 RESID 32 (A): N 126.481 126.481 127.050 -0.569 RESID 32 (A): HA 4.250 4.250 4.038 0.212 RESID 32 (A): H 8.424 8.424 8.657 -0.233 RESID 33 (N): N 116.834 116.834 116.145 0.689 RESID 33 (N): HA 4.698 4.698 4.707 -0.009 RESID 33 (N): H 8.312 8.312 8.772 -0.460 RESID 34 (S): N 116.960 116.960 117.777 -0.817 RESID 34 (S): HA 4.522 4.522 4.250 0.272 RESID 34 (S): H 8.112 8.112 7.575 0.537 RESID 35 (L): N 125.335 125.335 123.733 1.602 RESID 35 (L): HA 3.551 3.551 3.933 -0.382 RESID 35 (L): H 8.324 8.324 8.436 -0.112 RESID 36 (E): N 119.302 119.302 118.481 0.821 RESID 36 (E): HA 3.943 3.943 3.934 0.009 RESID 36 (E): H 8.239 8.239 7.720 0.519 RESID 37 (A): N 120.683 120.683 120.574 0.109 RESID 37 (A): HA 4.047 4.047 4.200 -0.153 RESID 37 (A): H 7.898 7.898 7.839 0.059 RESID 38 (K): N 119.470 119.470 119.191 0.279 RESID 38 (K): HA 4.333 4.333 4.108 0.225 RESID 38 (K): H 8.217 8.217 7.539 0.678 RESID 39 (L): N 122.664 122.664 120.722 1.942 RESID 39 (L): HA 3.914 3.914 4.159 -0.245 RESID 39 (L): H 8.658 8.658 8.103 0.555 RESID 40 (K): N 118.301 118.301 119.511 -1.210 RESID 40 (K): HA 4.673 4.673 3.919 0.754 RESID 40 (K): H 8.221 8.221 7.860 0.361 RESID 41 (E): N 121.462 121.462 118.610 2.852 RESID 41 (E): HA 4.068 4.068 4.202 -0.134 RESID 41 (E): H 7.736 7.736 7.669 0.067 RESID 42 (M): N 123.761 123.761 119.312 4.449 RESID 42 (M): HA 4.046 4.046 4.230 -0.184 RESID 42 (M): H 7.672 7.672 7.921 -0.249 RESID 43 (Q): N 120.035 120.035 117.564 2.471 RESID 43 (Q): HA 3.796 3.796 4.090 -0.294 RESID 43 (Q): H 8.904 8.904 8.719 0.185 RESID 44 (K): N 119.131 119.131 121.099 -1.968 RESID 44 (K): HA 4.052 4.052 4.094 -0.042 RESID 44 (K): H 8.511 8.511 7.788 0.723 RESID 45 (F): N 123.544 123.544 118.253 5.291 RESID 45 (F): HA 3.850 3.850 4.243 -0.393 RESID 45 (F): H 8.438 8.438 7.573 0.865 RESID 46 (F): N 112.789 112.789 116.130 -3.341 RESID 46 (F): HA 4.582 4.582 4.482 0.100 RESID 46 (F): H 8.273 8.273 7.754 0.519 RESID 47 (G): N 110.408 110.408 107.215 3.193 RESID 47 (G): H 7.922 7.922 7.799 0.123 RESID 48 (L): N 121.853 121.853 122.756 -0.903 RESID 48 (L): H 8.747 8.747 7.644 1.103 RESID 49 (P): HA 4.201 4.201 4.360 -0.159 RESID 50 (I): N 127.000 127.000 119.355 7.645 RESID 50 (I): H 8.529 8.529 7.468 1.061 RESID 51 (T): N 116.519 116.519 115.617 0.902 RESID 51 (T): H 7.980 7.980 8.398 -0.418 RESID 52 (G): N 112.725 112.725 114.549 -1.824 RESID 52 (G): H 9.483 9.483 9.683 -0.200 RESID 53 (M): N 116.735 116.735 120.279 -3.544 RESID 53 (M): HA 4.044 4.044 4.619 -0.575 RESID 53 (M): H 7.969 7.969 8.447 -0.478 RESID 54 (L): N 122.602 122.602 124.336 -1.734 RESID 54 (L): HA 3.706 3.706 4.387 -0.681 RESID 54 (L): H 7.926 7.926 8.305 -0.379 RESID 55 (N): N 115.755 115.755 121.169 -5.414 RESID 55 (N): HA 4.740 4.740 4.676 0.064 RESID 55 (N): H 6.555 6.555 7.991 -1.436 RESID 56 (S): N 121.450 121.450 116.235 5.215 RESID 56 (S): HA 4.662 4.662 4.146 0.516 RESID 56 (S): H 8.205 8.205 8.699 -0.494 RESID 57 (R): N 123.219 123.219 123.096 0.123 RESID 57 (R): HA 4.206 4.206 4.122 0.084 RESID 57 (R): H 7.883 7.883 7.805 0.078 RESID 58 (V): N 118.843 118.843 119.221 -0.378 RESID 58 (V): HA 3.300 3.300 3.545 -0.245 RESID 58 (V): H 7.594 7.594 7.286 0.308 RESID 59 (I): N 119.212 119.212 118.616 0.596 RESID 59 (I): HA 3.469 3.469 3.792 -0.323 RESID 59 (I): H 7.326 7.326 7.711 -0.385 RESID 60 (E): N 119.544 119.544 121.087 -1.543 RESID 60 (E): H 7.880 7.880 7.704 0.176 RESID 61 (I): N 118.812 118.812 112.332 6.480 RESID 61 (I): HA 3.442 3.442 3.555 -0.113 RESID 61 (I): H 7.217 7.217 7.352 -0.135 RESID 62 (M): N 120.202 120.202 121.003 -0.801 RESID 62 (M): HA 3.419 3.419 4.233 -0.814 RESID 62 (M): H 7.820 7.820 7.395 0.425 RESID 63 (Q): N 116.274 116.274 115.037 1.237 RESID 63 (Q): HA 4.241 4.241 4.266 -0.025 RESID 63 (Q): H 7.442 7.442 7.978 -0.536 RESID 64 (K): N 121.450 121.450 122.399 -0.949 RESID 64 (K): HA 4.499 4.499 4.236 0.263 RESID 64 (K): H 7.474 7.474 7.414 0.060 RESID 66 (R): N 113.173 113.173 119.094 -5.921 RESID 66 (R): HA 4.439 4.439 4.518 -0.079 RESID 66 (R): H 8.151 8.151 7.519 0.632 RESID 67 (C): N 121.794 121.794 119.117 2.677 RESID 67 (C): HA 4.420 4.420 4.953 -0.533 RESID 67 (C): H 7.709 7.709 8.423 -0.714 RESID 68 (G): N 116.255 116.255 112.711 3.544 RESID 68 (G): H 9.707 9.707 8.578 1.129 RESID 69 (V): N 126.541 126.541 116.316 10.225 RESID 69 (V): HA 3.807 3.807 4.552 -0.745 RESID 69 (V): H 9.118 9.118 7.295 1.823 RESID 71 (D): N 119.114 119.114 126.395 -7.281 RESID 71 (D): HA 4.483 4.483 4.659 -0.176 RESID 71 (D): H 8.067 8.067 8.087 -0.020 RESID 72 (V): N 112.988 112.988 118.932 -5.944 RESID 72 (V): HA 4.281 4.281 4.267 0.014 RESID 72 (V): H 6.438 6.438 7.274 -0.836 RESID 73 (A): N 125.902 125.902 124.300 1.602 RESID 73 (A): HA 4.267 4.267 4.446 -0.179 RESID 73 (A): H 8.171 8.171 8.372 -0.201 RESID 74 (E): N 120.835 120.835 124.236 -3.401 RESID 74 (E): HA 4.083 4.083 4.428 -0.345 RESID 74 (E): H 8.385 8.385 8.033 0.352 RESID 75 (Y): N 121.820 121.820 119.408 2.412 RESID 75 (Y): HA 4.394 4.394 4.246 0.148 RESID 75 (Y): H 8.102 8.102 8.764 -0.662 RESID 76 (S): N 117.881 117.881 113.798 4.083 RESID 76 (S): H 7.718 7.718 8.524 -0.806 RESID 77 (L): N 123.835 123.835 121.924 1.911 RESID 77 (L): HA 4.092 4.092 4.564 -0.472 RESID 77 (L): H 8.033 8.033 7.651 0.382 RESID 78 (F): N 118.893 118.893 120.904 -2.011 RESID 78 (F): HA 4.845 4.845 4.889 -0.044 RESID 78 (F): H 7.822 7.822 8.082 -0.260 RESID 79 (P): HA 4.331 4.331 4.383 -0.052 RESID 80 (N): N 118.184 118.184 122.277 -4.093 RESID 80 (N): HA 4.680 4.680 4.781 -0.101 RESID 80 (N): H 8.106 8.106 7.900 0.206 RESID 81 (S): HA 4.636 4.636 4.622 0.014 RESID 83 (K): N 114.696 114.696 117.720 -3.024 RESID 83 (K): HA 4.223 4.223 4.489 -0.266 RESID 83 (K): H 7.361 7.361 7.864 -0.503 RESID 84 (W): N 122.459 122.459 123.000 -0.541 RESID 84 (W): HA 4.003 4.003 4.672 -0.669 RESID 84 (W): H 8.020 8.020 8.680 -0.660 RESID 85 (T): N 113.482 113.482 116.186 -2.704 RESID 85 (T): HA 4.586 4.586 4.222 0.364 RESID 85 (T): H 8.833 8.833 8.654 0.179 RESID 86 (S): N 117.316 117.316 112.481 4.835 RESID 86 (S): HA 4.665 4.665 4.727 -0.062 RESID 86 (S): H 7.724 7.724 7.712 0.012 RESID 87 (K): N 120.411 120.411 120.557 -0.146 RESID 87 (K): HA 4.139 4.139 4.410 -0.271 RESID 87 (K): H 8.312 8.312 8.445 -0.133 RESID 88 (V): N 117.674 117.674 119.353 -1.679 RESID 88 (V): HA 4.651 4.651 4.450 0.201 RESID 88 (V): H 7.425 7.425 7.360 0.065 RESID 89 (V): N 131.493 131.493 125.807 5.686 RESID 89 (V): HA 4.141 4.141 4.299 -0.158 RESID 89 (V): H 8.574 8.574 8.125 0.449 RESID 90 (T): N 118.245 118.245 117.996 0.249 RESID 90 (T): HA 5.627 5.627 5.801 -0.174 RESID 90 (T): H 9.021 9.021 9.161 -0.140 RESID 91 (Y): N 118.267 118.267 119.059 -0.792 RESID 91 (Y): HA 5.674 5.674 5.740 -0.066 RESID 91 (Y): H 8.555 8.555 8.273 0.282 RESID 92 (R): N 120.260 120.260 124.945 -4.685 RESID 92 (R): HA 4.646 4.646 4.878 -0.232 RESID 92 (R): H 8.513 8.513 8.342 0.171 RESID 93 (I): N 128.361 128.361 127.545 0.816 RESID 93 (I): HA 4.619 4.619 4.407 0.212 RESID 93 (I): H 8.878 8.878 8.995 -0.117 RESID 94 (V): N 126.374 126.374 126.513 -0.139 RESID 94 (V): HA 4.000 4.000 4.103 -0.103 RESID 94 (V): H 9.492 9.492 8.992 0.500 RESID 95 (S): N 113.303 113.303 113.205 0.098 RESID 95 (S): HA 4.705 4.705 4.710 -0.005 RESID 95 (S): H 7.431 7.431 7.589 -0.158 RESID 96 (Y): N 117.054 117.054 118.941 -1.887 RESID 96 (Y): H 8.255 8.255 7.715 0.540 RESID 98 (R): N 128.445 128.445 123.412 5.033 RESID 98 (R): HA 4.338 4.338 4.064 0.274 RESID 98 (R): H 8.964 8.964 8.497 0.467 RESID 99 (D): N 120.412 120.412 119.812 0.600 RESID 99 (D): HA 4.335 4.335 4.568 -0.233 RESID 99 (D): H 8.695 8.695 8.553 0.142 RESID 100 (L): N 116.851 116.851 121.561 -4.710 RESID 100 (L): HA 4.933 4.933 4.741 0.192 RESID 100 (L): H 6.902 6.902 7.593 -0.691 RESID 102 (H): HA 4.167 4.167 3.757 0.410 RESID 103 (I): N 115.469 115.469 115.297 0.172 RESID 103 (I): HA 4.173 4.173 3.461 0.712 RESID 103 (I): H 8.296 8.296 8.071 0.225 RESID 104 (T): N 119.413 119.413 113.307 6.106 RESID 104 (T): HA 4.019 4.019 3.929 0.090 RESID 104 (T): H 6.915 6.915 8.354 -1.439 RESID 105 (V): N 123.232 123.232 122.811 0.421 RESID 105 (V): HA 3.414 3.414 3.343 0.071 RESID 105 (V): H 7.379 7.379 7.140 0.239 RESID 106 (D): N 120.160 120.160 119.902 0.258 RESID 106 (D): H 8.615 8.615 8.171 0.444 RESID 107 (R): N 121.041 121.041 117.969 3.072 RESID 107 (R): HA 4.090 4.090 4.176 -0.086 RESID 107 (R): H 8.372 8.372 8.147 0.225 RESID 108 (L): N 121.644 121.644 119.952 1.692 RESID 108 (L): HA 4.253 4.253 4.275 -0.022 RESID 108 (L): H 8.768 8.768 8.487 0.281 RESID 109 (V): N 120.347 120.347 116.468 3.879 RESID 109 (V): HA 3.371 3.371 3.561 -0.190 RESID 109 (V): H 8.762 8.762 8.164 0.598 RESID 110 (S): N 112.949 112.949 118.455 -5.506 RESID 110 (S): HA 4.270 4.270 3.843 0.427 RESID 110 (S): H 7.605 7.605 7.640 -0.035 RESID 111 (K): N 122.434 122.434 121.832 0.602 RESID 111 (K): HA 4.042 4.042 3.821 0.221 RESID 111 (K): H 8.146 8.146 7.644 0.502 RESID 112 (A): N 124.099 124.099 121.355 2.744 RESID 112 (A): HA 4.077 4.077 3.890 0.187 RESID 112 (A): H 8.270 8.270 7.650 0.620 RESID 113 (L): N 116.251 116.251 117.858 -1.607 RESID 113 (L): HA 3.722 3.722 3.615 0.107 RESID 113 (L): H 8.019 8.019 7.577 0.442 RESID 114 (N): N 116.659 116.659 117.931 -1.272 RESID 114 (N): HA 4.529 4.529 4.185 0.344 RESID 114 (N): H 8.197 8.197 8.486 -0.289 RESID 115 (M): N 122.118 122.118 118.681 3.437 RESID 115 (M): HA 4.013 4.013 4.036 -0.023 RESID 115 (M): H 7.918 7.918 7.392 0.526 RESID 116 (W): N 117.117 117.117 116.921 0.196 RESID 116 (W): HA 4.510 4.510 4.784 -0.274 RESID 116 (W): H 6.773 6.773 7.263 -0.490 RESID 117 (G): N 104.656 104.656 108.816 -4.160 RESID 117 (G): H 9.305 9.305 8.641 0.664 RESID 118 (K): N 118.567 118.567 118.775 -0.208 RESID 118 (K): HA 4.177 4.177 4.151 0.026 RESID 118 (K): H 7.947 7.947 8.302 -0.355 RESID 119 (E): N 113.899 113.899 117.598 -3.699 RESID 119 (E): HA 4.808 4.808 4.457 0.351 RESID 119 (E): H 7.773 7.773 7.583 0.190 RESID 120 (I): N 111.215 111.215 120.834 -9.619 RESID 120 (I): HA 5.321 5.321 4.953 0.368 RESID 120 (I): H 7.528 7.528 8.073 -0.545 RESID 121 (P): HA 4.621 4.621 4.471 0.150 RESID 122 (L): N 121.481 121.481 121.667 -0.186 RESID 122 (L): HA 4.292 4.292 4.159 0.133 RESID 122 (L): H 6.815 6.815 7.614 -0.799 RESID 123 (H): N 120.769 120.769 124.925 -4.156 RESID 123 (H): HA 4.592 4.592 4.728 -0.136 RESID 123 (H): H 7.709 7.709 8.688 -0.979 RESID 124 (F): N 120.530 120.530 124.271 -3.741 RESID 124 (F): HA 5.812 5.812 5.606 0.206 RESID 124 (F): H 8.306 8.306 8.722 -0.416 RESID 125 (R): N 123.891 123.891 124.338 -0.447 RESID 125 (R): HA 4.653 4.653 4.832 -0.179 RESID 125 (R): H 8.408 8.408 8.946 -0.538 RESID 126 (K): N 130.178 130.178 126.050 4.128 RESID 126 (K): HA 3.361 3.361 4.240 -0.879 RESID 126 (K): H 8.468 8.468 8.355 0.113 RESID 127 (V): N 125.180 125.180 126.345 -1.165 RESID 127 (V): HA 4.508 4.508 4.241 0.267 RESID 127 (V): H 8.679 8.679 8.527 0.152 RESID 128 (V): N 117.584 117.584 124.125 -6.541 RESID 128 (V): HA 4.286 4.286 4.040 0.246 RESID 128 (V): H 8.469 8.469 8.529 -0.060 RESID 129 (W): N 119.805 119.805 121.396 -1.591 RESID 129 (W): HA 4.686 4.686 4.855 -0.169 RESID 129 (W): H 7.447 7.447 7.852 -0.405 RESID 130 (G): N 109.844 109.844 112.534 -2.690 RESID 130 (G): H 8.072 8.072 8.047 0.025 RESID 131 (T): N 116.125 116.125 112.621 3.504 RESID 131 (T): HA 4.123 4.123 4.629 -0.506 RESID 131 (T): H 8.196 8.196 8.318 -0.122 RESID 132 (A): N 129.613 129.613 128.638 0.975 RESID 132 (A): HA 4.511 4.511 4.608 -0.097 RESID 132 (A): H 7.919 7.919 8.011 -0.092 RESID 133 (D): N 123.004 123.004 120.282 2.722 RESID 133 (D): HA 4.442 4.442 4.554 -0.112 RESID 133 (D): H 8.248 8.248 8.430 -0.182 RESID 134 (I): N 125.478 125.478 122.274 3.204 RESID 134 (I): HA 4.093 4.093 4.460 -0.367 RESID 134 (I): H 8.804 8.804 7.799 1.005 RESID 135 (M): N 127.471 127.471 127.214 0.257 RESID 135 (M): HA 5.194 5.194 4.828 0.366 RESID 135 (M): H 7.437 7.437 9.674 -2.237 RESID 136 (I): N 125.040 125.040 125.153 -0.113 RESID 136 (I): HA 5.577 5.577 4.791 0.786 RESID 136 (I): H 9.085 9.085 8.844 0.241 RESID 137 (G): N 112.059 112.059 114.394 -2.335 RESID 137 (G): H 8.568 8.568 8.975 -0.407 RESID 138 (F): N 119.447 119.447 119.125 0.322 RESID 138 (F): HA 5.454 5.454 5.603 -0.149 RESID 138 (F): H 7.861 7.861 8.949 -1.088 RESID 139 (A): N 123.657 123.657 125.241 -1.584 RESID 139 (A): HA 4.735 4.735 4.675 0.060 RESID 139 (A): H 8.939 8.939 9.082 -0.143 RESID 140 (R): N 118.688 118.688 121.459 -2.771 RESID 140 (R): HA 5.074 5.074 4.699 0.375 RESID 140 (R): H 8.563 8.563 8.556 0.007 RESID 141 (G): N 108.964 108.964 111.512 -2.548 RESID 141 (G): H 9.018 9.018 9.416 -0.398 RESID 143 (H): N 120.218 120.218 117.237 2.981 RESID 143 (H): H 8.998 8.998 7.898 1.100 RESID 145 (D): N 117.684 117.684 121.259 -3.575 RESID 145 (D): HA 4.700 4.700 4.791 -0.091 RESID 145 (D): H 7.088 7.088 7.978 -0.890 RESID 146 (S): HA 4.140 4.140 4.523 -0.383 RESID 146 (S): H 8.220 8.220 8.621 -0.401 RESID 147 (Y): N 120.867 120.867 117.817 3.050 RESID 147 (Y): HA 4.788 4.788 4.291 0.497 RESID 147 (Y): H 7.459 7.459 8.170 -0.711 RESID 149 (F): N 120.630 120.630 121.314 -0.684 RESID 149 (F): H 8.018 8.018 8.207 -0.189 RESID 150 (D): N 115.626 115.626 118.801 -3.175 RESID 150 (D): HA 4.843 4.843 4.161 0.682 RESID 150 (D): H 7.543 7.543 7.734 -0.191 RESID 151 (G): N 110.700 110.700 109.304 1.396 RESID 151 (G): H 9.074 9.074 8.202 0.872 RESID 152 (P): HA 4.026 4.026 4.358 -0.332 RESID 153 (G): N 118.786 118.786 111.715 7.071 RESID 153 (G): H 11.385 11.385 9.028 2.357 RESID 154 (N): N 120.613 120.613 118.518 2.095 RESID 154 (N): HA 4.198 4.198 4.532 -0.334 RESID 154 (N): H 9.225 9.225 8.414 0.811 RESID 155 (T): N 118.700 118.700 115.662 3.038 RESID 155 (T): HA 5.542 5.542 4.465 1.077 RESID 155 (T): H 9.519 9.519 8.427 1.092 RESID 156 (L): N 122.765 122.765 118.941 3.824 RESID 156 (L): HA 4.942 4.942 5.314 -0.372 RESID 156 (L): H 8.500 8.500 8.329 0.171 RESID 157 (A): N 115.545 115.545 120.561 -5.016 RESID 157 (A): HA 5.007 5.007 4.982 0.025 RESID 157 (A): H 7.545 7.545 7.669 -0.124 RESID 158 (H): N 111.868 111.868 116.880 -5.012 RESID 158 (H): HA 4.617 4.617 4.818 -0.201 RESID 158 (H): H 8.774 8.774 8.666 0.108 RESID 159 (A): N 118.565 118.565 122.480 -3.915 RESID 159 (A): HA 4.657 4.657 4.479 0.178 RESID 159 (A): H 6.114 6.114 8.111 -1.997 RESID 160 (F): N 118.042 118.042 120.089 -2.047 RESID 160 (F): HA 4.481 4.481 4.888 -0.407 RESID 160 (F): H 7.897 7.897 8.577 -0.680 RESID 161 (A): N 123.548 123.548 122.681 0.867 RESID 161 (A): HA 4.483 4.483 5.115 -0.632 RESID 161 (A): H 8.089 8.089 8.414 -0.325 RESID 162 (P): HA 2.871 2.871 3.518 -0.647 RESID 163 (G): N 107.255 107.255 109.589 -2.334 RESID 163 (G): H 5.992 5.992 7.315 -1.323 RESID 165 (G): H 9.149 9.149 8.141 1.008 RESID 166 (L): HA 4.153 4.153 4.294 -0.141 RESID 167 (G): N 103.338 103.338 103.731 -0.393 RESID 167 (G): H 7.774 7.774 7.430 0.344 RESID 168 (G): N 121.031 121.031 106.853 14.178 RESID 168 (G): H 7.685 7.685 8.628 -0.943 RESID 169 (D): N 123.703 123.703 121.762 1.941 RESID 169 (D): H 8.578 8.578 8.087 0.491 RESID 170 (A): N 119.569 119.569 120.978 -1.409 RESID 170 (A): HA 4.704 4.704 4.885 -0.181 RESID 170 (A): H 8.371 8.371 8.957 -0.586 RESID 171 (H): N 120.286 120.286 118.504 1.782 RESID 171 (H): HA 5.730 5.730 5.154 0.576 RESID 171 (H): H 8.513 8.513 8.324 0.189 RESID 172 (F): N 120.919 120.919 122.300 -1.381 RESID 172 (F): H 8.457 8.457 8.936 -0.479 RESID 173 (D): N 123.993 123.993 122.049 1.944 RESID 173 (D): HA 3.896 3.896 5.190 -1.294 RESID 173 (D): H 7.915 7.915 8.626 -0.711 RESID 174 (E): N 132.684 132.684 127.825 4.859 RESID 174 (E): H 9.461 9.461 8.376 1.085 RESID 175 (D): N 117.313 117.313 118.394 -1.081 RESID 175 (D): HA 4.797 4.797 4.730 0.067 RESID 175 (D): H 8.756 8.756 7.919 0.837 RESID 176 (E): N 116.511 116.511 119.437 -2.926 RESID 176 (E): H 7.154 7.154 7.346 -0.192 RESID 177 (R): N 121.920 121.920 123.673 -1.753 RESID 177 (R): HA 4.625 4.625 4.446 0.179 RESID 177 (R): H 7.555 7.555 8.387 -0.832 RESID 178 (W): N 129.182 129.182 126.664 2.518 RESID 178 (W): HA 5.113 5.113 5.444 -0.331 RESID 178 (W): H 8.788 8.788 8.709 0.079 RESID 179 (T): N 112.874 112.874 115.849 -2.975 RESID 179 (T): HA 5.015 5.015 4.828 0.187 RESID 179 (T): H 8.946 8.946 9.225 -0.279 RESID 180 (D): N 121.969 121.969 121.267 0.702 RESID 180 (D): HA 4.422 4.422 4.816 -0.394 RESID 180 (D): H 8.478 8.478 8.473 0.005 RESID 181 (G): N 110.059 110.059 107.295 2.764 RESID 181 (G): H 8.572 8.572 8.191 0.381 RESID 182 (S): N 115.564 115.564 115.614 -0.050 RESID 182 (S): HA 4.599 4.599 4.588 0.011 RESID 182 (S): H 8.173 8.173 8.250 -0.077 RESID 183 (S): N 117.066 117.066 114.671 2.395 RESID 183 (S): H 7.819 7.819 8.219 -0.400 RESID 184 (L): N 121.954 121.954 120.182 1.772 RESID 184 (L): HA 4.362 4.362 4.438 -0.076 RESID 184 (L): H 8.104 8.104 7.652 0.452 RESID 185 (G): N 108.989 108.989 104.725 4.264 RESID 185 (G): H 7.954 7.954 7.278 0.676 RESID 186 (I): N 123.084 123.084 120.656 2.428 RESID 186 (I): HA 3.779 3.779 4.265 -0.486 RESID 186 (I): H 8.878 8.878 8.169 0.709 RESID 187 (N): N 126.999 126.999 125.304 1.695 RESID 187 (N): HA 4.396 4.396 4.887 -0.491 RESID 187 (N): H 8.575 8.575 8.543 0.032 RESID 188 (F): N 129.819 129.819 128.483 1.336 RESID 188 (F): HA 4.591 4.591 4.455 0.136 RESID 188 (F): H 9.365 9.365 9.288 0.077 RESID 189 (L): N 119.292 119.292 120.333 -1.041 RESID 189 (L): HA 3.833 3.833 3.817 0.016 RESID 189 (L): H 8.551 8.551 8.171 0.380 RESID 191 (A): N 120.347 120.347 122.154 -1.807 RESID 191 (A): HA 4.297 4.297 4.225 0.072 RESID 191 (A): H 7.973 7.973 7.744 0.229 RESID 192 (A): N 121.365 121.365 121.043 0.322 RESID 192 (A): HA 4.017 4.017 4.180 -0.163 RESID 192 (A): H 9.258 9.258 8.494 0.764 RESID 193 (T): N 117.027 117.027 112.913 4.114 RESID 193 (T): HA 3.825 3.825 3.903 -0.078 RESID 193 (T): H 8.209 8.209 7.599 0.610 RESID 194 (H): N 120.231 120.231 121.904 -1.673 RESID 194 (H): HA 4.233 4.233 4.352 -0.119 RESID 194 (H): H 7.805 7.805 7.958 -0.153 RESID 195 (A): N 121.346 121.346 122.330 -0.984 RESID 195 (A): HA 4.180 4.180 3.978 0.202 RESID 195 (A): H 8.693 8.693 7.858 0.835 RESID 196 (L): N 114.951 114.951 115.244 -0.293 RESID 196 (L): HA 4.158 4.158 4.462 -0.304 RESID 196 (L): H 8.714 8.714 8.555 0.159 RESID 197 (G): N 107.954 107.954 108.128 -0.174 RESID 197 (G): H 7.540 7.540 7.822 -0.282 RESID 198 (H): N 121.996 121.996 120.550 1.446 RESID 198 (H): HA 4.809 4.809 4.270 0.539 RESID 198 (H): H 7.205 7.205 7.628 -0.423 RESID 199 (S): N 118.570 118.570 113.818 4.752 RESID 199 (S): HA 4.448 4.448 4.656 -0.208 RESID 199 (S): H 7.886 7.886 7.930 -0.044 RESID 200 (L): N 114.779 114.779 117.610 -2.831 RESID 200 (L): H 7.106 7.106 7.355 -0.249 RESID 201 (G): N 108.350 108.350 106.455 1.895 RESID 201 (G): H 8.213 8.213 7.898 0.315 RESID 202 (M): N 119.623 119.623 120.316 -0.693 RESID 202 (M): HA 4.484 4.484 4.514 -0.030 RESID 202 (M): H 8.189 8.189 7.699 0.490 RESID 203 (G): N 109.770 109.770 106.213 3.557 RESID 203 (G): H 8.413 8.413 8.083 0.330 RESID 204 (H): N 115.793 115.793 118.454 -2.661 RESID 204 (H): HA 5.374 5.374 4.828 0.546 RESID 204 (H): H 8.383 8.383 8.458 -0.075 RESID 205 (S): N 115.497 115.497 115.676 -0.179 RESID 205 (S): HA 4.721 4.721 4.767 -0.046 RESID 205 (S): H 7.223 7.223 8.631 -1.408 RESID 206 (S): N 119.268 119.268 117.353 1.915 RESID 206 (S): HA 3.721 3.721 4.694 -0.973 RESID 206 (S): H 8.290 8.290 8.939 -0.649 RESID 207 (D): N 126.656 126.656 122.054 4.602 RESID 207 (D): H 8.541 8.541 7.827 0.714 RESID 209 (N): N 115.911 115.911 116.597 -0.686 RESID 209 (N): HA 4.616 4.616 4.446 0.170 RESID 209 (N): H 8.374 8.374 8.361 0.013 RESID 210 (A): N 124.929 124.929 121.883 3.046 RESID 210 (A): HA 4.154 4.154 4.399 -0.245 RESID 210 (A): H 8.182 8.182 7.061 1.121 RESID 211 (V): N 130.383 130.383 123.627 6.756 RESID 211 (V): HA 4.250 4.250 3.690 0.560 RESID 211 (V): H 11.554 11.554 8.835 2.719 RESID 212 (M): N 113.319 113.319 115.689 -2.370 RESID 212 (M): H 7.741 7.741 7.928 -0.188 RESID 213 (Y): N 130.006 130.006 123.506 6.500 RESID 213 (Y): H 7.899 7.899 7.522 0.377 RESID 215 (T): N 104.747 104.747 112.357 -7.610 RESID 215 (T): HA 4.404 4.404 3.981 0.423 RESID 215 (T): H 6.402 6.402 7.565 -1.163 RESID 216 (Y): N 124.699 124.699 124.844 -0.145 RESID 216 (Y): H 8.341 8.341 8.354 -0.013 RESID 217 (G): N 116.288 116.288 109.944 6.344 RESID 217 (G): H 7.685 7.685 8.324 -0.639 RESID 218 (N): N 119.920 119.920 115.230 4.690 RESID 218 (N): HA 4.620 4.620 5.036 -0.416 RESID 218 (N): H 8.221 8.221 8.577 -0.356 RESID 219 (G): N 109.601 109.601 108.454 1.147 RESID 219 (G): H 8.072 8.072 7.782 0.290 RESID 220 (D): N 123.006 123.006 120.524 2.482 RESID 220 (D): H 8.280 8.280 8.443 -0.163 RESID 222 (Q): N 116.642 116.642 121.903 -5.261 RESID 222 (Q): H 8.215 8.215 8.645 -0.430 RESID 223 (N): N 118.361 118.361 118.030 0.331 RESID 223 (N): H 7.970 7.970 7.787 0.183 RESID 225 (K): N 122.215 122.215 125.912 -3.697 RESID 225 (K): HA 4.416 4.416 4.362 0.055 RESID 225 (K): H 7.656 7.656 7.653 0.003 RESID 226 (L): N 119.165 119.165 121.807 -2.642 RESID 226 (L): HA 4.088 4.088 4.594 -0.506 RESID 226 (L): H 7.984 7.984 8.109 -0.125 RESID 227 (S): N 120.520 120.520 114.945 5.575 RESID 227 (S): HA 4.676 4.676 4.528 0.148 RESID 227 (S): H 9.646 9.646 8.312 1.334 RESID 228 (Q): HA 4.674 4.674 4.198 0.476 RESID 229 (D): HA 4.374 4.374 4.413 -0.039 RESID 229 (D): H 8.113 8.113 7.829 0.284 RESID 230 (D): N 119.878 119.878 117.739 2.139 RESID 230 (D): HA 4.338 4.338 4.601 -0.263 RESID 230 (D): H 7.397 7.397 7.750 -0.353 RESID 231 (I): N 120.389 120.389 120.352 0.037 RESID 231 (I): HA 3.655 3.655 3.776 -0.121 RESID 231 (I): H 8.100 8.100 7.647 0.453 RESID 232 (K): N 119.084 119.084 120.107 -1.023 RESID 232 (K): HA 4.095 4.095 4.096 -0.001 RESID 232 (K): H 8.581 8.581 8.122 0.459 RESID 233 (G): N 106.424 106.424 105.944 0.480 RESID 233 (G): H 8.061 8.061 7.692 0.369 RESID 234 (I): N 125.166 125.166 121.938 3.228 RESID 234 (I): H 8.517 8.517 8.045 0.472 RESID 235 (Q): N 122.969 122.969 119.100 3.869 RESID 235 (Q): HA 4.381 4.381 4.100 0.281 RESID 235 (Q): H 8.291 8.291 7.910 0.381 RESID 236 (K): N 123.770 123.770 116.320 7.450 RESID 236 (K): H 8.035 8.035 7.859 0.176 RESID 237 (L): N 116.854 116.854 118.157 -1.303 RESID 237 (L): HA 3.959 3.959 4.012 -0.053 RESID 237 (L): H 6.886 6.886 7.486 -0.600 RESID 238 (Y): N 112.132 112.132 113.371 -1.239 RESID 238 (Y): HA 4.626 4.626 4.708 -0.082 RESID 238 (Y): H 7.459 7.459 7.418 0.041 RESID 239 (G): N 110.898 110.898 106.865 4.033 RESID 239 (G): H 8.442 8.442 7.531 0.911 RESID 240 (K): N 114.400 114.400 120.913 -6.513 RESID 240 (K): HA 4.804 4.804 4.528 0.276 RESID 240 (K): H 7.865 7.865 8.402 -0.537 RESID 241 (R): N 123.851 123.851 120.581 3.270 RESID 241 (R): H 7.760 7.760 8.512 -0.752 RESID 242 (S): N 135.647 135.647 114.311 21.336 RESID 242 (S): H 9.158 9.158 8.477 0.681 N HA C CA CB H RESID 4 (A): 5.120 ----- ----- ----- ----- 0.016 RESID 5 (G): 3.995 ----- ----- ----- ----- 0.554 RESID 6 (G): 0.551 ----- ----- ----- ----- 0.774 RESID 7 (M): -1.231 ----- ----- ----- ----- 0.333 RESID 8 (S): 1.079 -0.139 ----- ----- ----- 0.619 RESID 9 (E): 0.018 0.183 ----- ----- ----- -0.056 RESID 10 (L): 2.115 ----- ----- ----- ----- 0.041 RESID 11 (Q): 0.937 0.200 ----- ----- ----- -0.336 RESID 12 (W): -1.275 ----- ----- ----- ----- 0.225 RESID 13 (E): 1.831 ----- ----- ----- ----- 0.704 RESID 14 (Q): 2.429 0.075 ----- ----- ----- 0.382 RESID 15 (A): -0.817 -0.068 ----- ----- ----- 0.607 RESID 16 (Q): -0.516 -0.046 ----- ----- ----- 0.471 RESID 17 (D): 0.776 0.187 ----- ----- ----- -0.046 RESID 18 (Y): 2.397 ----- ----- ----- ----- 0.755 RESID 19 (L): -1.535 0.980 ----- ----- ----- 0.421 RESID 20 (K): 7.300 0.089 ----- ----- ----- 1.600 RESID 21 (R): -1.386 -0.284 ----- ----- ----- 0.638 RESID 22 (F): -4.767 ----- ----- ----- ----- 0.862 RESID 23 (Y): 2.525 ----- ----- ----- ----- -0.302 RESID 24 (L): -4.073 0.123 ----- ----- ----- -0.682 RESID 25 (Y): 0.450 -0.325 ----- ----- ----- 0.139 RESID 26 (D): 5.526 0.070 ----- ----- ----- 0.635 RESID 28 (E): 1.536 0.041 ----- ----- ----- -0.232 RESID 29 (T): 0.735 -0.032 ----- ----- ----- 0.147 RESID 30 (K): 0.413 0.004 ----- ----- ----- 0.810 RESID 32 (A): -0.569 0.212 ----- ----- ----- -0.233 RESID 33 (N): 0.689 -0.009 ----- ----- ----- -0.460 RESID 34 (S): -0.817 0.272 ----- ----- ----- 0.537 RESID 35 (L): 1.602 -0.382 ----- ----- ----- -0.112 RESID 36 (E): 0.821 0.009 ----- ----- ----- 0.519 RESID 37 (A): 0.109 -0.153 ----- ----- ----- 0.059 RESID 38 (K): 0.279 0.225 ----- ----- ----- 0.678 RESID 39 (L): 1.942 -0.245 ----- ----- ----- 0.555 RESID 40 (K): -1.210 0.754 ----- ----- ----- 0.361 RESID 41 (E): 2.852 -0.134 ----- ----- ----- 0.067 RESID 42 (M): 4.449 -0.184 ----- ----- ----- -0.249 RESID 43 (Q): 2.471 -0.294 ----- ----- ----- 0.185 RESID 44 (K): -1.968 -0.042 ----- ----- ----- 0.723 RESID 45 (F): 5.291 -0.393 ----- ----- ----- 0.865 RESID 46 (F): -3.341 0.100 ----- ----- ----- 0.519 RESID 47 (G): 3.193 ----- ----- ----- ----- 0.123 RESID 48 (L): -0.903 ----- ----- ----- ----- 1.103 RESID 49 (P): ----- -0.159 ----- ----- ----- ----- RESID 50 (I): 7.645 ----- ----- ----- ----- 1.061 RESID 51 (T): 0.902 ----- ----- ----- ----- -0.418 RESID 52 (G): -1.824 ----- ----- ----- ----- -0.200 RESID 53 (M): -3.544 -0.575 ----- ----- ----- -0.478 RESID 54 (L): -1.734 -0.681 ----- ----- ----- -0.379 RESID 55 (N): -5.414 0.064 ----- ----- ----- -1.436 RESID 56 (S): 5.215 0.516 ----- ----- ----- -0.494 RESID 57 (R): 0.123 0.084 ----- ----- ----- 0.078 RESID 58 (V): -0.378 -0.245 ----- ----- ----- 0.308 RESID 59 (I): 0.596 -0.323 ----- ----- ----- -0.385 RESID 60 (E): -1.543 ----- ----- ----- ----- 0.176 RESID 61 (I): 6.480 -0.113 ----- ----- ----- -0.135 RESID 62 (M): -0.801 -0.814 ----- ----- ----- 0.425 RESID 63 (Q): 1.237 -0.025 ----- ----- ----- -0.536 RESID 64 (K): -0.949 0.263 ----- ----- ----- 0.060 RESID 66 (R): -5.921 -0.079 ----- ----- ----- 0.632 RESID 67 (C): 2.677 -0.533 ----- ----- ----- -0.714 RESID 68 (G): 3.544 ----- ----- ----- ----- 1.129 RESID 69 (V): 10.225 -0.745 ----- ----- ----- 1.823 RESID 71 (D): -7.281 -0.176 ----- ----- ----- -0.020 RESID 72 (V): -5.944 0.014 ----- ----- ----- -0.836 RESID 73 (A): 1.602 -0.179 ----- ----- ----- -0.201 RESID 74 (E): -3.401 -0.345 ----- ----- ----- 0.352 RESID 75 (Y): 2.412 0.148 ----- ----- ----- -0.662 RESID 76 (S): 4.083 ----- ----- ----- ----- -0.806 RESID 77 (L): 1.911 -0.472 ----- ----- ----- 0.382 RESID 78 (F): -2.011 -0.044 ----- ----- ----- -0.260 RESID 79 (P): ----- -0.052 ----- ----- ----- ----- RESID 80 (N): -4.093 -0.101 ----- ----- ----- 0.206 RESID 81 (S): ----- 0.014 ----- ----- ----- ----- RESID 83 (K): -3.024 -0.266 ----- ----- ----- -0.503 RESID 84 (W): -0.541 -0.669 ----- ----- ----- -0.660 RESID 85 (T): -2.704 0.364 ----- ----- ----- 0.179 RESID 86 (S): 4.835 -0.062 ----- ----- ----- 0.012 RESID 87 (K): -0.146 -0.271 ----- ----- ----- -0.133 RESID 88 (V): -1.679 0.201 ----- ----- ----- 0.065 RESID 89 (V): 5.686 -0.158 ----- ----- ----- 0.449 RESID 90 (T): 0.249 -0.174 ----- ----- ----- -0.140 RESID 91 (Y): -0.792 -0.066 ----- ----- ----- 0.282 RESID 92 (R): -4.685 -0.232 ----- ----- ----- 0.171 RESID 93 (I): 0.816 0.212 ----- ----- ----- -0.117 RESID 94 (V): -0.139 -0.103 ----- ----- ----- 0.500 RESID 95 (S): 0.098 -0.005 ----- ----- ----- -0.158 RESID 96 (Y): -1.887 ----- ----- ----- ----- 0.540 RESID 98 (R): 5.033 0.274 ----- ----- ----- 0.467 RESID 99 (D): 0.600 -0.233 ----- ----- ----- 0.142 RESID 100 (L): -4.710 0.192 ----- ----- ----- -0.691 RESID 102 (H): ----- 0.410 ----- ----- ----- ----- RESID 103 (I): 0.172 0.712 ----- ----- ----- 0.225 RESID 104 (T): 6.106 0.090 ----- ----- ----- -1.439 RESID 105 (V): 0.421 0.071 ----- ----- ----- 0.239 RESID 106 (D): 0.258 ----- ----- ----- ----- 0.444 RESID 107 (R): 3.072 -0.086 ----- ----- ----- 0.225 RESID 108 (L): 1.692 -0.022 ----- ----- ----- 0.281 RESID 109 (V): 3.879 -0.190 ----- ----- ----- 0.598 RESID 110 (S): -5.506 0.427 ----- ----- ----- -0.035 RESID 111 (K): 0.602 0.221 ----- ----- ----- 0.502 RESID 112 (A): 2.744 0.187 ----- ----- ----- 0.620 RESID 113 (L): -1.607 0.107 ----- ----- ----- 0.442 RESID 114 (N): -1.272 0.344 ----- ----- ----- -0.289 RESID 115 (M): 3.437 -0.023 ----- ----- ----- 0.526 RESID 116 (W): 0.196 -0.274 ----- ----- ----- -0.490 RESID 117 (G): -4.160 ----- ----- ----- ----- 0.664 RESID 118 (K): -0.208 0.026 ----- ----- ----- -0.355 RESID 119 (E): -3.699 0.351 ----- ----- ----- 0.190 RESID 120 (I): -9.619 0.368 ----- ----- ----- -0.545 RESID 121 (P): ----- 0.150 ----- ----- ----- ----- RESID 122 (L): -0.186 0.133 ----- ----- ----- -0.799 RESID 123 (H): -4.156 -0.136 ----- ----- ----- -0.979 RESID 124 (F): -3.741 0.206 ----- ----- ----- -0.416 RESID 125 (R): -0.447 -0.179 ----- ----- ----- -0.538 RESID 126 (K): 4.128 -0.879 ----- ----- ----- 0.113 RESID 127 (V): -1.165 0.267 ----- ----- ----- 0.152 RESID 128 (V): -6.541 0.246 ----- ----- ----- -0.060 RESID 129 (W): -1.591 -0.169 ----- ----- ----- -0.405 RESID 130 (G): -2.690 ----- ----- ----- ----- 0.025 RESID 131 (T): 3.504 -0.506 ----- ----- ----- -0.122 RESID 132 (A): 0.975 -0.097 ----- ----- ----- -0.092 RESID 133 (D): 2.722 -0.112 ----- ----- ----- -0.182 RESID 134 (I): 3.204 -0.367 ----- ----- ----- 1.005 RESID 135 (M): 0.257 0.366 ----- ----- ----- -2.237 RESID 136 (I): -0.113 0.786 ----- ----- ----- 0.241 RESID 137 (G): -2.335 ----- ----- ----- ----- -0.407 RESID 138 (F): 0.322 -0.149 ----- ----- ----- -1.088 RESID 139 (A): -1.584 0.060 ----- ----- ----- -0.143 RESID 140 (R): -2.771 0.375 ----- ----- ----- 0.007 RESID 141 (G): -2.548 ----- ----- ----- ----- -0.398 RESID 143 (H): 2.981 ----- ----- ----- ----- 1.100 RESID 145 (D): -3.575 -0.091 ----- ----- ----- -0.890 RESID 146 (S): ----- -0.383 ----- ----- ----- -0.401 RESID 147 (Y): 3.050 0.497 ----- ----- ----- -0.711 RESID 149 (F): -0.684 ----- ----- ----- ----- -0.189 RESID 150 (D): -3.175 0.682 ----- ----- ----- -0.191 RESID 151 (G): 1.396 ----- ----- ----- ----- 0.872 RESID 152 (P): ----- -0.332 ----- ----- ----- ----- RESID 153 (G): 7.071 ----- ----- ----- ----- 2.357 RESID 154 (N): 2.095 -0.334 ----- ----- ----- 0.811 RESID 155 (T): 3.038 1.077 ----- ----- ----- 1.092 RESID 156 (L): 3.824 -0.372 ----- ----- ----- 0.171 RESID 157 (A): -5.016 0.025 ----- ----- ----- -0.124 RESID 158 (H): -5.012 -0.201 ----- ----- ----- 0.108 RESID 159 (A): -3.915 0.178 ----- ----- ----- -1.997 RESID 160 (F): -2.047 -0.407 ----- ----- ----- -0.680 RESID 161 (A): 0.867 -0.632 ----- ----- ----- -0.325 RESID 162 (P): ----- -0.647 ----- ----- ----- ----- RESID 163 (G): -2.334 ----- ----- ----- ----- -1.323 RESID 165 (G): ----- ----- ----- ----- ----- 1.008 RESID 166 (L): ----- -0.141 ----- ----- ----- ----- RESID 167 (G): -0.393 ----- ----- ----- ----- 0.344 RESID 168 (G): 14.178 ----- ----- ----- ----- -0.943 RESID 169 (D): 1.941 ----- ----- ----- ----- 0.491 RESID 170 (A): -1.409 -0.181 ----- ----- ----- -0.586 RESID 171 (H): 1.782 0.576 ----- ----- ----- 0.189 RESID 172 (F): -1.381 ----- ----- ----- ----- -0.479 RESID 173 (D): 1.944 -1.294 ----- ----- ----- -0.711 RESID 174 (E): 4.859 ----- ----- ----- ----- 1.085 RESID 175 (D): -1.081 0.067 ----- ----- ----- 0.837 RESID 176 (E): -2.926 ----- ----- ----- ----- -0.192 RESID 177 (R): -1.753 0.179 ----- ----- ----- -0.832 RESID 178 (W): 2.518 -0.331 ----- ----- ----- 0.079 RESID 179 (T): -2.975 0.187 ----- ----- ----- -0.279 RESID 180 (D): 0.702 -0.394 ----- ----- ----- 0.005 RESID 181 (G): 2.764 ----- ----- ----- ----- 0.381 RESID 182 (S): -0.050 0.011 ----- ----- ----- -0.077 RESID 183 (S): 2.395 ----- ----- ----- ----- -0.400 RESID 184 (L): 1.772 -0.076 ----- ----- ----- 0.452 RESID 185 (G): 4.264 ----- ----- ----- ----- 0.676 RESID 186 (I): 2.428 -0.486 ----- ----- ----- 0.709 RESID 187 (N): 1.695 -0.491 ----- ----- ----- 0.032 RESID 188 (F): 1.336 0.136 ----- ----- ----- 0.077 RESID 189 (L): -1.041 0.016 ----- ----- ----- 0.380 RESID 191 (A): -1.807 0.072 ----- ----- ----- 0.229 RESID 192 (A): 0.322 -0.163 ----- ----- ----- 0.764 RESID 193 (T): 4.114 -0.078 ----- ----- ----- 0.610 RESID 194 (H): -1.673 -0.119 ----- ----- ----- -0.153 RESID 195 (A): -0.984 0.202 ----- ----- ----- 0.835 RESID 196 (L): -0.293 -0.304 ----- ----- ----- 0.159 RESID 197 (G): -0.174 ----- ----- ----- ----- -0.282 RESID 198 (H): 1.446 0.539 ----- ----- ----- -0.423 RESID 199 (S): 4.752 -0.208 ----- ----- ----- -0.044 RESID 200 (L): -2.831 ----- ----- ----- ----- -0.249 RESID 201 (G): 1.895 ----- ----- ----- ----- 0.315 RESID 202 (M): -0.693 -0.030 ----- ----- ----- 0.490 RESID 203 (G): 3.557 ----- ----- ----- ----- 0.330 RESID 204 (H): -2.661 0.546 ----- ----- ----- -0.075 RESID 205 (S): -0.179 -0.046 ----- ----- ----- -1.408 RESID 206 (S): 1.915 -0.973 ----- ----- ----- -0.649 RESID 207 (D): 4.602 ----- ----- ----- ----- 0.714 RESID 209 (N): -0.686 0.170 ----- ----- ----- 0.013 RESID 210 (A): 3.046 -0.245 ----- ----- ----- 1.121 RESID 211 (V): 6.756 0.560 ----- ----- ----- 2.719 RESID 212 (M): -2.370 ----- ----- ----- ----- -0.188 RESID 213 (Y): 6.500 ----- ----- ----- ----- 0.377 RESID 215 (T): -7.610 0.423 ----- ----- ----- -1.163 RESID 216 (Y): -0.145 ----- ----- ----- ----- -0.013 RESID 217 (G): 6.344 ----- ----- ----- ----- -0.639 RESID 218 (N): 4.690 -0.416 ----- ----- ----- -0.356 RESID 219 (G): 1.147 ----- ----- ----- ----- 0.290 RESID 220 (D): 2.482 ----- ----- ----- ----- -0.163 RESID 222 (Q): -5.261 ----- ----- ----- ----- -0.430 RESID 223 (N): 0.331 ----- ----- ----- ----- 0.183 RESID 225 (K): -3.697 0.055 ----- ----- ----- 0.003 RESID 226 (L): -2.642 -0.506 ----- ----- ----- -0.125 RESID 227 (S): 5.575 0.148 ----- ----- ----- 1.334 RESID 228 (Q): ----- 0.476 ----- ----- ----- ----- RESID 229 (D): ----- -0.039 ----- ----- ----- 0.284 RESID 230 (D): 2.139 -0.263 ----- ----- ----- -0.353 RESID 231 (I): 0.037 -0.121 ----- ----- ----- 0.453 RESID 232 (K): -1.023 -0.001 ----- ----- ----- 0.459 RESID 233 (G): 0.480 ----- ----- ----- ----- 0.369 RESID 234 (I): 3.228 ----- ----- ----- ----- 0.472 RESID 235 (Q): 3.869 0.281 ----- ----- ----- 0.381 RESID 236 (K): 7.450 ----- ----- ----- ----- 0.176 RESID 237 (L): -1.303 -0.053 ----- ----- ----- -0.600 RESID 238 (Y): -1.239 -0.082 ----- ----- ----- 0.041 RESID 239 (G): 4.033 ----- ----- ----- ----- 0.911 RESID 240 (K): -6.513 0.276 ----- ----- ----- -0.537 RESID 241 (R): 3.270 ----- ----- ----- ----- -0.752 RESID 242 (S): 21.336 ----- ----- ----- ----- 0.681 DATA CS_STAT_INFO N RMS: 3.691 ppm Count: 212 Average Difference: -0.528 +/- 3.661 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 205 Average Difference: 0.044 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 215 Average Difference: -0.077 +/- 0.646 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 127.011 -5.321 RESID 3 (E): H 8.332 8.332 8.993 -0.661 RESID 4 (A): N 124.526 124.526 121.098 3.428 RESID 4 (A): H 8.111 8.111 8.226 -0.115 RESID 5 (G): N 108.229 108.229 105.563 2.666 RESID 5 (G): H 8.286 8.286 8.030 0.256 RESID 6 (G): N 108.867 108.867 108.224 0.643 RESID 6 (G): H 8.239 8.239 7.814 0.425 RESID 7 (M): N 119.984 119.984 120.196 -0.212 RESID 7 (M): H 8.044 8.044 7.516 0.527 RESID 8 (S): N 118.771 118.771 115.094 3.677 RESID 8 (S): HA 4.239 4.239 4.667 -0.428 RESID 8 (S): H 8.738 8.738 8.246 0.492 RESID 9 (E): N 122.551 122.551 121.634 0.917 RESID 9 (E): HA 4.252 4.252 4.331 -0.079 RESID 9 (E): H 8.919 8.919 9.083 -0.164 RESID 10 (L): N 120.638 120.638 120.060 0.578 RESID 10 (L): H 8.017 8.017 7.996 0.021 RESID 11 (Q): N 119.889 119.889 118.236 1.653 RESID 11 (Q): HA 4.134 4.134 3.992 0.142 RESID 11 (Q): H 7.807 7.807 8.257 -0.450 RESID 12 (W): N 120.951 120.951 122.825 -1.874 RESID 12 (W): H 8.202 8.202 8.231 -0.029 RESID 13 (E): N 121.870 121.870 119.517 2.353 RESID 13 (E): H 8.436 8.436 7.982 0.454 RESID 14 (Q): N 120.646 120.646 118.188 2.458 RESID 14 (Q): HA 4.169 4.169 4.118 0.051 RESID 14 (Q): H 8.159 8.159 7.645 0.514 RESID 15 (A): N 123.216 123.216 122.424 0.792 RESID 15 (A): HA 4.338 4.338 4.063 0.275 RESID 15 (A): H 8.355 8.355 8.409 -0.054 RESID 16 (Q): N 117.766 117.766 116.006 1.760 RESID 16 (Q): HA 3.705 3.705 4.108 -0.403 RESID 16 (Q): H 8.440 8.440 8.308 0.132 RESID 17 (D): N 120.090 120.090 119.883 0.207 RESID 17 (D): HA 4.463 4.463 4.467 -0.004 RESID 17 (D): H 7.899 7.899 7.553 0.346 RESID 18 (Y): N 122.296 122.296 120.841 1.455 RESID 18 (Y): H 8.264 8.264 7.960 0.304 RESID 19 (L): N 117.675 117.675 116.819 0.856 RESID 19 (L): HA 4.125 4.125 2.801 1.324 RESID 19 (L): H 8.687 8.687 7.518 1.169 RESID 20 (K): N 124.620 124.620 116.980 7.640 RESID 20 (K): HA 4.143 4.143 3.937 0.206 RESID 20 (K): H 8.790 8.790 7.259 1.531 RESID 21 (R): N 117.608 117.608 118.279 -0.671 RESID 21 (R): HA 3.697 3.697 4.061 -0.364 RESID 21 (R): H 7.835 7.835 7.319 0.516 RESID 22 (F): N 112.136 112.136 115.375 -3.239 RESID 22 (F): H 8.003 8.003 7.245 0.758 RESID 23 (Y): N 116.244 116.244 114.675 1.569 RESID 23 (Y): H 7.678 7.678 7.946 -0.268 RESID 24 (L): N 115.582 115.582 119.846 -4.264 RESID 24 (L): HA 4.135 4.135 4.025 0.110 RESID 24 (L): H 7.238 7.238 7.608 -0.370 RESID 25 (Y): N 119.996 119.996 118.426 1.570 RESID 25 (Y): HA 4.405 4.405 4.647 -0.242 RESID 25 (Y): H 7.826 7.826 7.728 0.098 RESID 26 (D): N 129.292 129.292 124.806 4.486 RESID 26 (D): HA 4.461 4.461 4.611 -0.150 RESID 26 (D): H 8.121 8.121 7.981 0.140 RESID 28 (E): N 122.115 122.115 120.866 1.249 RESID 28 (E): HA 4.281 4.281 4.270 0.011 RESID 28 (E): H 8.262 8.262 7.730 0.532 RESID 29 (T): N 114.171 114.171 113.645 0.526 RESID 29 (T): HA 4.222 4.222 4.231 -0.009 RESID 29 (T): H 7.496 7.496 7.244 0.252 RESID 30 (K): N 123.019 123.019 122.022 0.997 RESID 30 (K): HA 4.218 4.218 4.169 0.049 RESID 30 (K): H 8.154 8.154 7.414 0.740 RESID 32 (A): N 126.481 126.481 127.723 -1.242 RESID 32 (A): HA 4.250 4.250 3.925 0.325 RESID 32 (A): H 8.424 8.424 8.661 -0.237 RESID 33 (N): N 116.834 116.834 116.651 0.183 RESID 33 (N): HA 4.698 4.698 4.471 0.227 RESID 33 (N): H 8.312 8.312 8.329 -0.017 RESID 34 (S): N 116.960 116.960 116.520 0.440 RESID 34 (S): HA 4.522 4.522 4.201 0.321 RESID 34 (S): H 8.112 8.112 7.912 0.200 RESID 35 (L): N 125.335 125.335 122.685 2.650 RESID 35 (L): HA 3.551 3.551 4.137 -0.586 RESID 35 (L): H 8.324 8.324 8.594 -0.270 RESID 36 (E): N 119.302 119.302 119.658 -0.356 RESID 36 (E): HA 3.943 3.943 4.078 -0.135 RESID 36 (E): H 8.239 8.239 8.171 0.069 RESID 37 (A): N 120.683 120.683 122.421 -1.738 RESID 37 (A): HA 4.047 4.047 4.134 -0.087 RESID 37 (A): H 7.898 7.898 8.261 -0.363 RESID 38 (K): N 119.470 119.470 119.733 -0.263 RESID 38 (K): HA 4.333 4.333 4.011 0.322 RESID 38 (K): H 8.217 8.217 7.909 0.308 RESID 39 (L): N 122.664 122.664 119.618 3.046 RESID 39 (L): HA 3.914 3.914 4.053 -0.139 RESID 39 (L): H 8.658 8.658 8.556 0.102 RESID 40 (K): N 118.301 118.301 118.721 -0.420 RESID 40 (K): HA 4.673 4.673 3.959 0.714 RESID 40 (K): H 8.221 8.221 7.656 0.565 RESID 41 (E): N 121.462 121.462 119.856 1.606 RESID 41 (E): HA 4.068 4.068 4.196 -0.128 RESID 41 (E): H 7.736 7.736 7.916 -0.180 RESID 42 (M): N 123.761 123.761 119.833 3.928 RESID 42 (M): HA 4.046 4.046 4.123 -0.077 RESID 42 (M): H 7.672 7.672 8.435 -0.763 RESID 43 (Q): N 120.035 120.035 117.246 2.789 RESID 43 (Q): HA 3.796 3.796 3.996 -0.200 RESID 43 (Q): H 8.904 8.904 7.964 0.940 RESID 44 (K): N 119.131 119.131 120.665 -1.534 RESID 44 (K): HA 4.052 4.052 4.082 -0.030 RESID 44 (K): H 8.511 8.511 7.511 1.000 RESID 45 (F): N 123.544 123.544 119.689 3.855 RESID 45 (F): HA 3.850 3.850 4.244 -0.394 RESID 45 (F): H 8.438 8.438 8.232 0.206 RESID 46 (F): N 112.789 112.789 115.828 -3.039 RESID 46 (F): HA 4.582 4.582 4.224 0.358 RESID 46 (F): H 8.273 8.273 7.856 0.417 RESID 47 (G): N 110.408 110.408 108.086 2.322 RESID 47 (G): H 7.922 7.922 7.830 0.092 RESID 48 (L): N 121.853 121.853 122.189 -0.336 RESID 48 (L): H 8.747 8.747 7.835 0.912 RESID 49 (P): HA 4.201 4.201 4.549 -0.348 RESID 50 (I): N 127.000 127.000 119.910 7.090 RESID 50 (I): H 8.529 8.529 7.787 0.742 RESID 51 (T): N 116.519 116.519 116.576 -0.057 RESID 51 (T): H 7.980 7.980 8.233 -0.253 RESID 52 (G): N 112.725 112.725 115.172 -2.447 RESID 52 (G): H 9.483 9.483 9.620 -0.137 RESID 53 (M): N 116.735 116.735 120.206 -3.471 RESID 53 (M): HA 4.044 4.044 4.623 -0.579 RESID 53 (M): H 7.969 7.969 8.579 -0.610 RESID 54 (L): N 122.602 122.602 125.626 -3.024 RESID 54 (L): HA 3.706 3.706 4.830 -1.124 RESID 54 (L): H 7.926 7.926 8.384 -0.458 RESID 55 (N): N 115.755 115.755 122.108 -6.353 RESID 55 (N): HA 4.740 4.740 5.030 -0.290 RESID 55 (N): H 6.555 6.555 8.534 -1.979 RESID 56 (S): N 121.450 121.450 118.562 2.888 RESID 56 (S): HA 4.662 4.662 4.261 0.401 RESID 56 (S): H 8.205 8.205 8.904 -0.699 RESID 57 (R): N 123.219 123.219 122.683 0.536 RESID 57 (R): HA 4.206 4.206 4.050 0.156 RESID 57 (R): H 7.883 7.883 8.301 -0.418 RESID 58 (V): N 118.843 118.843 117.409 1.434 RESID 58 (V): HA 3.300 3.300 3.755 -0.455 RESID 58 (V): H 7.594 7.594 7.641 -0.047 RESID 59 (I): N 119.212 119.212 120.358 -1.146 RESID 59 (I): HA 3.469 3.469 3.531 -0.062 RESID 59 (I): H 7.326 7.326 7.905 -0.579 RESID 60 (E): N 119.544 119.544 120.915 -1.371 RESID 60 (E): H 7.880 7.880 7.697 0.183 RESID 61 (I): N 118.812 118.812 113.197 5.615 RESID 61 (I): HA 3.442 3.442 3.444 -0.002 RESID 61 (I): H 7.217 7.217 6.995 0.222 RESID 62 (M): N 120.202 120.202 118.271 1.931 RESID 62 (M): HA 3.419 3.419 4.200 -0.781 RESID 62 (M): H 7.820 7.820 7.075 0.745 RESID 63 (Q): N 116.274 116.274 114.619 1.655 RESID 63 (Q): HA 4.241 4.241 4.490 -0.249 RESID 63 (Q): H 7.442 7.442 7.957 -0.515 RESID 64 (K): N 121.450 121.450 122.976 -1.526 RESID 64 (K): HA 4.499 4.499 4.103 0.396 RESID 64 (K): H 7.474 7.474 7.256 0.218 RESID 66 (R): N 113.173 113.173 121.401 -8.228 RESID 66 (R): HA 4.439 4.439 4.492 -0.053 RESID 66 (R): H 8.151 8.151 7.752 0.399 RESID 67 (C): N 121.794 121.794 117.739 4.055 RESID 67 (C): HA 4.420 4.420 4.756 -0.336 RESID 67 (C): H 7.709 7.709 8.237 -0.528 RESID 68 (G): N 116.255 116.255 109.316 6.939 RESID 68 (G): H 9.707 9.707 8.665 1.042 RESID 69 (V): N 126.541 126.541 114.933 11.608 RESID 69 (V): HA 3.807 3.807 3.835 -0.028 RESID 69 (V): H 9.118 9.118 6.901 2.217 RESID 71 (D): N 119.114 119.114 127.238 -8.124 RESID 71 (D): HA 4.483 4.483 4.519 -0.036 RESID 71 (D): H 8.067 8.067 8.178 -0.111 RESID 72 (V): N 112.988 112.988 117.785 -4.797 RESID 72 (V): HA 4.281 4.281 4.302 -0.021 RESID 72 (V): H 6.438 6.438 7.224 -0.786 RESID 73 (A): N 125.902 125.902 127.152 -1.250 RESID 73 (A): HA 4.267 4.267 4.377 -0.110 RESID 73 (A): H 8.171 8.171 8.525 -0.354 RESID 74 (E): N 120.835 120.835 124.229 -3.394 RESID 74 (E): HA 4.083 4.083 4.524 -0.441 RESID 74 (E): H 8.385 8.385 7.912 0.473 RESID 75 (Y): N 121.820 121.820 119.511 2.309 RESID 75 (Y): HA 4.394 4.394 4.301 0.093 RESID 75 (Y): H 8.102 8.102 8.790 -0.688 RESID 76 (S): N 117.881 117.881 114.627 3.254 RESID 76 (S): H 7.718 7.718 8.794 -1.076 RESID 77 (L): N 123.835 123.835 120.149 3.686 RESID 77 (L): HA 4.092 4.092 4.243 -0.151 RESID 77 (L): H 8.033 8.033 7.527 0.506 RESID 78 (F): N 118.893 118.893 121.625 -2.732 RESID 78 (F): HA 4.845 4.845 4.720 0.125 RESID 78 (F): H 7.822 7.822 7.503 0.319 RESID 79 (P): HA 4.331 4.331 4.346 -0.015 RESID 80 (N): N 118.184 118.184 119.313 -1.129 RESID 80 (N): HA 4.680 4.680 4.507 0.173 RESID 80 (N): H 8.106 8.106 8.708 -0.602 RESID 81 (S): HA 4.636 4.636 4.694 -0.058 RESID 83 (K): N 114.696 114.696 115.571 -0.875 RESID 83 (K): HA 4.223 4.223 4.520 -0.297 RESID 83 (K): H 7.361 7.361 7.910 -0.549 RESID 84 (W): N 122.459 122.459 121.250 1.209 RESID 84 (W): HA 4.003 4.003 4.876 -0.873 RESID 84 (W): H 8.020 8.020 8.673 -0.653 RESID 85 (T): N 113.482 113.482 117.834 -4.352 RESID 85 (T): HA 4.586 4.586 4.239 0.347 RESID 85 (T): H 8.833 8.833 8.758 0.075 RESID 86 (S): N 117.316 117.316 114.277 3.039 RESID 86 (S): HA 4.665 4.665 4.762 -0.097 RESID 86 (S): H 7.724 7.724 7.788 -0.064 RESID 87 (K): N 120.411 120.411 122.165 -1.754 RESID 87 (K): HA 4.139 4.139 4.284 -0.145 RESID 87 (K): H 8.312 8.312 8.604 -0.292 RESID 88 (V): N 117.674 117.674 120.965 -3.291 RESID 88 (V): HA 4.651 4.651 4.217 0.434 RESID 88 (V): H 7.425 7.425 7.250 0.175 RESID 89 (V): N 131.493 131.493 126.244 5.249 RESID 89 (V): HA 4.141 4.141 4.540 -0.399 RESID 89 (V): H 8.574 8.574 8.510 0.064 RESID 90 (T): N 118.245 118.245 117.576 0.669 RESID 90 (T): HA 5.627 5.627 5.294 0.333 RESID 90 (T): H 9.021 9.021 9.039 -0.018 RESID 91 (Y): N 118.267 118.267 120.424 -2.157 RESID 91 (Y): HA 5.674 5.674 5.716 -0.042 RESID 91 (Y): H 8.555 8.555 8.709 -0.154 RESID 92 (R): N 120.260 120.260 121.873 -1.613 RESID 92 (R): HA 4.646 4.646 5.112 -0.466 RESID 92 (R): H 8.513 8.513 8.190 0.323 RESID 93 (I): N 128.361 128.361 126.771 1.590 RESID 93 (I): HA 4.619 4.619 4.459 0.160 RESID 93 (I): H 8.878 8.878 8.954 -0.076 RESID 94 (V): N 126.374 126.374 128.021 -1.647 RESID 94 (V): HA 4.000 4.000 3.941 0.059 RESID 94 (V): H 9.492 9.492 8.828 0.664 RESID 95 (S): N 113.303 113.303 112.730 0.573 RESID 95 (S): HA 4.705 4.705 4.783 -0.078 RESID 95 (S): H 7.431 7.431 7.590 -0.159 RESID 96 (Y): N 117.054 117.054 119.229 -2.175 RESID 96 (Y): H 8.255 8.255 7.808 0.447 RESID 98 (R): N 128.445 128.445 124.393 4.052 RESID 98 (R): HA 4.338 4.338 4.113 0.225 RESID 98 (R): H 8.964 8.964 8.378 0.586 RESID 99 (D): N 120.412 120.412 119.054 1.358 RESID 99 (D): HA 4.335 4.335 4.589 -0.254 RESID 99 (D): H 8.695 8.695 8.570 0.125 RESID 100 (L): N 116.851 116.851 119.851 -3.000 RESID 100 (L): HA 4.933 4.933 4.750 0.183 RESID 100 (L): H 6.902 6.902 7.238 -0.336 RESID 102 (H): HA 4.167 4.167 3.242 0.925 RESID 103 (I): N 115.469 115.469 113.850 1.619 RESID 103 (I): HA 4.173 4.173 3.557 0.616 RESID 103 (I): H 8.296 8.296 7.980 0.316 RESID 104 (T): N 119.413 119.413 113.382 6.031 RESID 104 (T): HA 4.019 4.019 3.998 0.021 RESID 104 (T): H 6.915 6.915 8.178 -1.263 RESID 105 (V): N 123.232 123.232 120.505 2.727 RESID 105 (V): HA 3.414 3.414 3.716 -0.302 RESID 105 (V): H 7.379 7.379 7.243 0.136 RESID 106 (D): N 120.160 120.160 119.957 0.203 RESID 106 (D): H 8.615 8.615 7.796 0.819 RESID 107 (R): N 121.041 121.041 117.652 3.389 RESID 107 (R): HA 4.090 4.090 4.061 0.029 RESID 107 (R): H 8.372 8.372 8.059 0.313 RESID 108 (L): N 121.644 121.644 119.427 2.217 RESID 108 (L): HA 4.253 4.253 4.257 -0.004 RESID 108 (L): H 8.768 8.768 7.485 1.283 RESID 109 (V): N 120.347 120.347 117.860 2.487 RESID 109 (V): HA 3.371 3.371 3.523 -0.152 RESID 109 (V): H 8.762 8.762 8.436 0.326 RESID 110 (S): N 112.949 112.949 117.714 -4.765 RESID 110 (S): HA 4.270 4.270 4.018 0.252 RESID 110 (S): H 7.605 7.605 7.841 -0.236 RESID 111 (K): N 122.434 122.434 120.983 1.451 RESID 111 (K): HA 4.042 4.042 4.120 -0.078 RESID 111 (K): H 8.146 8.146 7.427 0.719 RESID 112 (A): N 124.099 124.099 122.876 1.223 RESID 112 (A): HA 4.077 4.077 3.971 0.106 RESID 112 (A): H 8.270 8.270 7.513 0.757 RESID 113 (L): N 116.251 116.251 117.872 -1.621 RESID 113 (L): HA 3.722 3.722 3.772 -0.050 RESID 113 (L): H 8.019 8.019 7.660 0.359 RESID 114 (N): N 116.659 116.659 117.149 -0.490 RESID 114 (N): HA 4.529 4.529 4.471 0.058 RESID 114 (N): H 8.197 8.197 8.553 -0.356 RESID 115 (M): N 122.118 122.118 120.145 1.973 RESID 115 (M): HA 4.013 4.013 4.041 -0.028 RESID 115 (M): H 7.918 7.918 7.417 0.501 RESID 116 (W): N 117.117 117.117 117.587 -0.470 RESID 116 (W): HA 4.510 4.510 4.523 -0.013 RESID 116 (W): H 6.773 6.773 7.487 -0.714 RESID 117 (G): N 104.656 104.656 105.696 -1.040 RESID 117 (G): H 9.305 9.305 8.390 0.915 RESID 118 (K): N 118.567 118.567 120.035 -1.468 RESID 118 (K): HA 4.177 4.177 4.117 0.060 RESID 118 (K): H 7.947 7.947 7.940 0.007 RESID 119 (E): N 113.899 113.899 116.517 -2.618 RESID 119 (E): HA 4.808 4.808 4.411 0.397 RESID 119 (E): H 7.773 7.773 8.179 -0.406 RESID 120 (I): N 111.215 111.215 119.929 -8.714 RESID 120 (I): HA 5.321 5.321 4.921 0.400 RESID 120 (I): H 7.528 7.528 7.583 -0.055 RESID 121 (P): HA 4.621 4.621 4.414 0.207 RESID 122 (L): N 121.481 121.481 122.400 -0.919 RESID 122 (L): HA 4.292 4.292 4.425 -0.133 RESID 122 (L): H 6.815 6.815 8.193 -1.378 RESID 123 (H): N 120.769 120.769 123.284 -2.515 RESID 123 (H): HA 4.592 4.592 4.616 -0.024 RESID 123 (H): H 7.709 7.709 8.295 -0.586 RESID 124 (F): N 120.530 120.530 123.866 -3.336 RESID 124 (F): HA 5.812 5.812 5.240 0.572 RESID 124 (F): H 8.306 8.306 8.692 -0.386 RESID 125 (R): N 123.891 123.891 125.459 -1.568 RESID 125 (R): HA 4.653 4.653 4.773 -0.120 RESID 125 (R): H 8.408 8.408 8.777 -0.369 RESID 126 (K): N 130.178 130.178 125.606 4.572 RESID 126 (K): HA 3.361 3.361 3.680 -0.319 RESID 126 (K): H 8.468 8.468 8.490 -0.022 RESID 127 (V): N 125.180 125.180 127.545 -2.365 RESID 127 (V): HA 4.508 4.508 4.227 0.281 RESID 127 (V): H 8.679 8.679 8.319 0.360 RESID 128 (V): N 117.584 117.584 125.336 -7.752 RESID 128 (V): HA 4.286 4.286 3.979 0.307 RESID 128 (V): H 8.469 8.469 8.580 -0.111 RESID 129 (W): N 119.805 119.805 120.681 -0.876 RESID 129 (W): HA 4.686 4.686 4.933 -0.247 RESID 129 (W): H 7.447 7.447 7.725 -0.278 RESID 130 (G): N 109.844 109.844 110.455 -0.611 RESID 130 (G): H 8.072 8.072 8.371 -0.299 RESID 131 (T): N 116.125 116.125 112.041 4.084 RESID 131 (T): HA 4.123 4.123 4.386 -0.263 RESID 131 (T): H 8.196 8.196 8.267 -0.071 RESID 132 (A): N 129.613 129.613 125.753 3.860 RESID 132 (A): HA 4.511 4.511 4.414 0.097 RESID 132 (A): H 7.919 7.919 8.080 -0.161 RESID 133 (D): N 123.004 123.004 121.903 1.101 RESID 133 (D): HA 4.442 4.442 4.620 -0.178 RESID 133 (D): H 8.248 8.248 8.419 -0.171 RESID 134 (I): N 125.478 125.478 122.218 3.260 RESID 134 (I): HA 4.093 4.093 4.362 -0.270 RESID 134 (I): H 8.804 8.804 7.485 1.319 RESID 135 (M): N 127.471 127.471 127.388 0.083 RESID 135 (M): HA 5.194 5.194 4.950 0.244 RESID 135 (M): H 7.437 7.437 9.106 -1.669 RESID 136 (I): N 125.040 125.040 125.406 -0.366 RESID 136 (I): HA 5.577 5.577 5.102 0.475 RESID 136 (I): H 9.085 9.085 9.216 -0.131 RESID 137 (G): N 112.059 112.059 114.576 -2.517 RESID 137 (G): H 8.568 8.568 9.468 -0.900 RESID 138 (F): N 119.447 119.447 119.459 -0.012 RESID 138 (F): HA 5.454 5.454 5.429 0.025 RESID 138 (F): H 7.861 7.861 8.478 -0.617 RESID 139 (A): N 123.657 123.657 125.601 -1.944 RESID 139 (A): HA 4.735 4.735 4.861 -0.126 RESID 139 (A): H 8.939 8.939 8.705 0.234 RESID 140 (R): N 118.688 118.688 120.455 -1.767 RESID 140 (R): HA 5.074 5.074 4.596 0.478 RESID 140 (R): H 8.563 8.563 8.716 -0.153 RESID 141 (G): N 108.964 108.964 109.732 -0.768 RESID 141 (G): H 9.018 9.018 9.125 -0.107 RESID 143 (H): N 120.218 120.218 114.976 5.242 RESID 143 (H): H 8.998 8.998 7.873 1.125 RESID 145 (D): N 117.684 117.684 122.309 -4.625 RESID 145 (D): HA 4.700 4.700 4.876 -0.176 RESID 145 (D): H 7.088 7.088 8.385 -1.297 RESID 146 (S): HA 4.140 4.140 4.263 -0.123 RESID 146 (S): H 8.220 8.220 8.435 -0.215 RESID 147 (Y): N 120.867 120.867 116.629 4.238 RESID 147 (Y): HA 4.788 4.788 4.196 0.592 RESID 147 (Y): H 7.459 7.459 8.098 -0.639 RESID 149 (F): N 120.630 120.630 116.962 3.668 RESID 149 (F): H 8.018 8.018 7.768 0.250 RESID 150 (D): N 115.626 115.626 119.004 -3.378 RESID 150 (D): HA 4.843 4.843 4.272 0.571 RESID 150 (D): H 7.543 7.543 7.514 0.029 RESID 151 (G): N 110.700 110.700 108.899 1.801 RESID 151 (G): H 9.074 9.074 8.316 0.758 RESID 152 (P): HA 4.026 4.026 4.245 -0.219 RESID 153 (G): N 118.786 118.786 115.112 3.674 RESID 153 (G): H 11.385 11.385 9.040 2.345 RESID 154 (N): N 120.613 120.613 119.478 1.135 RESID 154 (N): HA 4.198 4.198 4.253 -0.055 RESID 154 (N): H 9.225 9.225 8.350 0.875 RESID 155 (T): N 118.700 118.700 113.762 4.938 RESID 155 (T): HA 5.542 5.542 4.183 1.359 RESID 155 (T): H 9.519 9.519 8.354 1.165 RESID 156 (L): N 122.765 122.765 117.468 5.297 RESID 156 (L): HA 4.942 4.942 4.895 0.047 RESID 156 (L): H 8.500 8.500 8.023 0.477 RESID 157 (A): N 115.545 115.545 120.294 -4.749 RESID 157 (A): HA 5.007 5.007 4.719 0.288 RESID 157 (A): H 7.545 7.545 7.308 0.237 RESID 158 (H): N 111.868 111.868 116.429 -4.561 RESID 158 (H): HA 4.617 4.617 4.582 0.035 RESID 158 (H): H 8.774 8.774 8.611 0.163 RESID 159 (A): N 118.565 118.565 126.459 -7.894 RESID 159 (A): HA 4.657 4.657 4.367 0.290 RESID 159 (A): H 6.114 6.114 7.948 -1.834 RESID 160 (F): N 118.042 118.042 123.622 -5.580 RESID 160 (F): HA 4.481 4.481 4.693 -0.212 RESID 160 (F): H 7.897 7.897 7.761 0.136 RESID 161 (A): N 123.548 123.548 124.111 -0.563 RESID 161 (A): HA 4.483 4.483 4.926 -0.443 RESID 161 (A): H 8.089 8.089 8.777 -0.688 RESID 162 (P): HA 2.871 2.871 3.916 -1.045 RESID 163 (G): N 107.255 107.255 108.859 -1.604 RESID 163 (G): H 5.992 5.992 7.521 -1.529 RESID 165 (G): H 9.149 9.149 7.874 1.275 RESID 166 (L): HA 4.153 4.153 4.053 0.100 RESID 167 (G): N 103.338 103.338 103.816 -0.478 RESID 167 (G): H 7.774 7.774 7.407 0.367 RESID 168 (G): N 121.031 121.031 109.471 11.560 RESID 168 (G): H 7.685 7.685 8.548 -0.863 RESID 169 (D): N 123.703 123.703 122.696 1.007 RESID 169 (D): H 8.578 8.578 7.925 0.653 RESID 170 (A): N 119.569 119.569 124.427 -4.858 RESID 170 (A): HA 4.704 4.704 4.923 -0.219 RESID 170 (A): H 8.371 8.371 8.743 -0.372 RESID 171 (H): N 120.286 120.286 123.471 -3.185 RESID 171 (H): HA 5.730 5.730 5.087 0.643 RESID 171 (H): H 8.513 8.513 8.301 0.212 RESID 172 (F): N 120.919 120.919 123.826 -2.907 RESID 172 (F): H 8.457 8.457 9.003 -0.546 RESID 173 (D): N 123.993 123.993 121.217 2.776 RESID 173 (D): HA 3.896 3.896 4.930 -1.034 RESID 173 (D): H 7.915 7.915 8.716 -0.801 RESID 174 (E): N 132.684 132.684 126.872 5.812 RESID 174 (E): H 9.461 9.461 8.329 1.132 RESID 175 (D): N 117.313 117.313 119.097 -1.784 RESID 175 (D): HA 4.797 4.797 4.740 0.057 RESID 175 (D): H 8.756 8.756 8.165 0.591 RESID 176 (E): N 116.511 116.511 118.458 -1.947 RESID 176 (E): H 7.154 7.154 7.213 -0.059 RESID 177 (R): N 121.920 121.920 122.501 -0.581 RESID 177 (R): HA 4.625 4.625 4.453 0.172 RESID 177 (R): H 7.555 7.555 8.082 -0.527 RESID 178 (W): N 129.182 129.182 126.427 2.755 RESID 178 (W): HA 5.113 5.113 5.671 -0.558 RESID 178 (W): H 8.788 8.788 8.567 0.221 RESID 179 (T): N 112.874 112.874 113.313 -0.439 RESID 179 (T): HA 5.015 5.015 4.763 0.252 RESID 179 (T): H 8.946 8.946 8.363 0.583 RESID 180 (D): N 121.969 121.969 122.445 -0.476 RESID 180 (D): HA 4.422 4.422 4.869 -0.447 RESID 180 (D): H 8.478 8.478 8.723 -0.245 RESID 181 (G): N 110.059 110.059 108.018 2.041 RESID 181 (G): H 8.572 8.572 8.289 0.283 RESID 182 (S): N 115.564 115.564 116.539 -0.975 RESID 182 (S): HA 4.599 4.599 4.376 0.223 RESID 182 (S): H 8.173 8.173 8.028 0.145 RESID 183 (S): N 117.066 117.066 114.252 2.814 RESID 183 (S): H 7.819 7.819 8.510 -0.691 RESID 184 (L): N 121.954 121.954 116.500 5.454 RESID 184 (L): HA 4.362 4.362 4.643 -0.281 RESID 184 (L): H 8.104 8.104 7.841 0.263 RESID 185 (G): N 108.989 108.989 105.921 3.068 RESID 185 (G): H 7.954 7.954 7.446 0.508 RESID 186 (I): N 123.084 123.084 120.589 2.495 RESID 186 (I): HA 3.779 3.779 4.029 -0.250 RESID 186 (I): H 8.878 8.878 7.963 0.915 RESID 187 (N): N 126.999 126.999 124.113 2.886 RESID 187 (N): HA 4.396 4.396 4.681 -0.285 RESID 187 (N): H 8.575 8.575 8.402 0.173 RESID 188 (F): N 129.819 129.819 128.461 1.358 RESID 188 (F): HA 4.591 4.591 4.370 0.221 RESID 188 (F): H 9.365 9.365 8.788 0.577 RESID 189 (L): N 119.292 119.292 122.207 -2.915 RESID 189 (L): HA 3.833 3.833 3.847 -0.014 RESID 189 (L): H 8.551 8.551 7.943 0.608 RESID 191 (A): N 120.347 120.347 122.694 -2.347 RESID 191 (A): HA 4.297 4.297 3.881 0.416 RESID 191 (A): H 7.973 7.973 7.809 0.164 RESID 192 (A): N 121.365 121.365 118.673 2.692 RESID 192 (A): HA 4.017 4.017 3.939 0.078 RESID 192 (A): H 9.258 9.258 8.001 1.257 RESID 193 (T): N 117.027 117.027 114.168 2.859 RESID 193 (T): HA 3.825 3.825 4.111 -0.286 RESID 193 (T): H 8.209 8.209 7.722 0.487 RESID 194 (H): N 120.231 120.231 121.525 -1.294 RESID 194 (H): HA 4.233 4.233 4.572 -0.339 RESID 194 (H): H 7.805 7.805 7.663 0.142 RESID 195 (A): N 121.346 121.346 122.002 -0.656 RESID 195 (A): HA 4.180 4.180 4.012 0.168 RESID 195 (A): H 8.693 8.693 7.546 1.147 RESID 196 (L): N 114.951 114.951 115.184 -0.233 RESID 196 (L): HA 4.158 4.158 4.340 -0.182 RESID 196 (L): H 8.714 8.714 8.073 0.641 RESID 197 (G): N 107.954 107.954 106.213 1.741 RESID 197 (G): H 7.540 7.540 7.415 0.125 RESID 198 (H): N 121.996 121.996 120.931 1.065 RESID 198 (H): HA 4.809 4.809 4.165 0.644 RESID 198 (H): H 7.205 7.205 7.492 -0.287 RESID 199 (S): N 118.570 118.570 113.654 4.916 RESID 199 (S): HA 4.448 4.448 4.557 -0.109 RESID 199 (S): H 7.886 7.886 7.981 -0.095 RESID 200 (L): N 114.779 114.779 117.569 -2.790 RESID 200 (L): H 7.106 7.106 7.496 -0.390 RESID 201 (G): N 108.350 108.350 106.183 2.167 RESID 201 (G): H 8.213 8.213 7.776 0.437 RESID 202 (M): N 119.623 119.623 120.098 -0.475 RESID 202 (M): HA 4.484 4.484 4.375 0.109 RESID 202 (M): H 8.189 8.189 7.702 0.487 RESID 203 (G): N 109.770 109.770 110.766 -0.996 RESID 203 (G): H 8.413 8.413 8.336 0.077 RESID 204 (H): N 115.793 115.793 117.465 -1.672 RESID 204 (H): HA 5.374 5.374 4.974 0.400 RESID 204 (H): H 8.383 8.383 8.217 0.166 RESID 205 (S): N 115.497 115.497 114.699 0.798 RESID 205 (S): HA 4.721 4.721 4.925 -0.204 RESID 205 (S): H 7.223 7.223 8.261 -1.038 RESID 206 (S): N 119.268 119.268 121.820 -2.552 RESID 206 (S): HA 3.721 3.721 4.636 -0.915 RESID 206 (S): H 8.290 8.290 8.989 -0.699 RESID 207 (D): N 126.656 126.656 123.875 2.781 RESID 207 (D): H 8.541 8.541 7.812 0.729 RESID 209 (N): N 115.911 115.911 116.843 -0.932 RESID 209 (N): HA 4.616 4.616 4.669 -0.053 RESID 209 (N): H 8.374 8.374 8.053 0.321 RESID 210 (A): N 124.929 124.929 122.924 2.005 RESID 210 (A): HA 4.154 4.154 4.588 -0.434 RESID 210 (A): H 8.182 8.182 7.188 0.994 RESID 211 (V): N 130.383 130.383 119.614 10.769 RESID 211 (V): HA 4.250 4.250 3.688 0.562 RESID 211 (V): H 11.554 11.554 8.691 2.863 RESID 212 (M): N 113.319 113.319 110.544 2.775 RESID 212 (M): H 7.741 7.741 7.638 0.103 RESID 213 (Y): N 130.006 130.006 126.362 3.644 RESID 213 (Y): H 7.899 7.899 7.701 0.198 RESID 215 (T): N 104.747 104.747 108.808 -4.061 RESID 215 (T): HA 4.404 4.404 4.147 0.257 RESID 215 (T): H 6.402 6.402 7.714 -1.312 RESID 216 (Y): N 124.699 124.699 124.245 0.454 RESID 216 (Y): H 8.341 8.341 8.218 0.123 RESID 217 (G): N 116.288 116.288 112.035 4.253 RESID 217 (G): H 7.685 7.685 8.199 -0.514 RESID 218 (N): N 119.920 119.920 115.684 4.236 RESID 218 (N): HA 4.620 4.620 5.000 -0.380 RESID 218 (N): H 8.221 8.221 8.517 -0.296 RESID 219 (G): N 109.601 109.601 107.724 1.877 RESID 219 (G): H 8.072 8.072 7.939 0.133 RESID 220 (D): N 123.006 123.006 119.472 3.534 RESID 220 (D): H 8.280 8.280 8.060 0.220 RESID 222 (Q): N 116.642 116.642 120.841 -4.199 RESID 222 (Q): H 8.215 8.215 8.668 -0.453 RESID 223 (N): N 118.361 118.361 117.497 0.864 RESID 223 (N): H 7.970 7.970 8.587 -0.617 RESID 225 (K): N 122.215 122.215 126.364 -4.149 RESID 225 (K): HA 4.416 4.416 4.418 -0.002 RESID 225 (K): H 7.656 7.656 7.973 -0.317 RESID 226 (L): N 119.165 119.165 119.961 -0.796 RESID 226 (L): HA 4.088 4.088 4.440 -0.352 RESID 226 (L): H 7.984 7.984 8.206 -0.222 RESID 227 (S): N 120.520 120.520 115.538 4.982 RESID 227 (S): HA 4.676 4.676 4.494 0.182 RESID 227 (S): H 9.646 9.646 8.441 1.205 RESID 228 (Q): HA 4.674 4.674 4.176 0.498 RESID 229 (D): HA 4.374 4.374 4.515 -0.141 RESID 229 (D): H 8.113 8.113 8.000 0.113 RESID 230 (D): N 119.878 119.878 119.941 -0.063 RESID 230 (D): HA 4.338 4.338 4.464 -0.126 RESID 230 (D): H 7.397 7.397 7.629 -0.232 RESID 231 (I): N 120.389 120.389 118.445 1.944 RESID 231 (I): HA 3.655 3.655 3.963 -0.308 RESID 231 (I): H 8.100 8.100 7.457 0.643 RESID 232 (K): N 119.084 119.084 120.262 -1.178 RESID 232 (K): HA 4.095 4.095 4.018 0.077 RESID 232 (K): H 8.581 8.581 7.715 0.866 RESID 233 (G): N 106.424 106.424 105.772 0.652 RESID 233 (G): H 8.061 8.061 8.125 -0.064 RESID 234 (I): N 125.166 125.166 121.501 3.665 RESID 234 (I): H 8.517 8.517 7.493 1.024 RESID 235 (Q): N 122.969 122.969 117.858 5.111 RESID 235 (Q): HA 4.381 4.381 4.181 0.200 RESID 235 (Q): H 8.291 8.291 7.888 0.403 RESID 236 (K): N 123.770 123.770 118.092 5.678 RESID 236 (K): H 8.035 8.035 7.509 0.526 RESID 237 (L): N 116.854 116.854 117.625 -0.771 RESID 237 (L): HA 3.959 3.959 4.024 -0.065 RESID 237 (L): H 6.886 6.886 7.330 -0.444 RESID 238 (Y): N 112.132 112.132 114.800 -2.668 RESID 238 (Y): HA 4.626 4.626 4.595 0.031 RESID 238 (Y): H 7.459 7.459 7.475 -0.016 RESID 239 (G): N 110.898 110.898 107.020 3.878 RESID 239 (G): H 8.442 8.442 7.526 0.916 RESID 240 (K): N 114.400 114.400 118.887 -4.487 RESID 240 (K): HA 4.804 4.804 4.555 0.249 RESID 240 (K): H 7.865 7.865 8.198 -0.333 RESID 241 (R): N 123.851 123.851 120.434 3.417 RESID 241 (R): H 7.760 7.760 8.471 -0.711 RESID 242 (S): N 135.647 135.647 113.363 22.284 RESID 242 (S): H 9.158 9.158 8.592 0.566 N HA C CA CB H RESID 4 (A): 3.428 ----- ----- ----- ----- -0.115 RESID 5 (G): 2.666 ----- ----- ----- ----- 0.256 RESID 6 (G): 0.643 ----- ----- ----- ----- 0.425 RESID 7 (M): -0.212 ----- ----- ----- ----- 0.527 RESID 8 (S): 3.677 -0.428 ----- ----- ----- 0.492 RESID 9 (E): 0.917 -0.079 ----- ----- ----- -0.164 RESID 10 (L): 0.578 ----- ----- ----- ----- 0.021 RESID 11 (Q): 1.653 0.142 ----- ----- ----- -0.450 RESID 12 (W): -1.874 ----- ----- ----- ----- -0.029 RESID 13 (E): 2.353 ----- ----- ----- ----- 0.454 RESID 14 (Q): 2.458 0.051 ----- ----- ----- 0.514 RESID 15 (A): 0.792 0.275 ----- ----- ----- -0.054 RESID 16 (Q): 1.760 -0.403 ----- ----- ----- 0.132 RESID 17 (D): 0.207 -0.004 ----- ----- ----- 0.346 RESID 18 (Y): 1.455 ----- ----- ----- ----- 0.304 RESID 19 (L): 0.856 1.324 ----- ----- ----- 1.169 RESID 20 (K): 7.640 0.206 ----- ----- ----- 1.531 RESID 21 (R): -0.671 -0.364 ----- ----- ----- 0.516 RESID 22 (F): -3.239 ----- ----- ----- ----- 0.758 RESID 23 (Y): 1.569 ----- ----- ----- ----- -0.268 RESID 24 (L): -4.264 0.110 ----- ----- ----- -0.370 RESID 25 (Y): 1.570 -0.242 ----- ----- ----- 0.098 RESID 26 (D): 4.486 -0.150 ----- ----- ----- 0.140 RESID 28 (E): 1.249 0.011 ----- ----- ----- 0.532 RESID 29 (T): 0.526 -0.009 ----- ----- ----- 0.252 RESID 30 (K): 0.997 0.049 ----- ----- ----- 0.740 RESID 32 (A): -1.242 0.325 ----- ----- ----- -0.237 RESID 33 (N): 0.183 0.227 ----- ----- ----- -0.017 RESID 34 (S): 0.440 0.321 ----- ----- ----- 0.200 RESID 35 (L): 2.650 -0.586 ----- ----- ----- -0.270 RESID 36 (E): -0.356 -0.135 ----- ----- ----- 0.069 RESID 37 (A): -1.738 -0.087 ----- ----- ----- -0.363 RESID 38 (K): -0.263 0.322 ----- ----- ----- 0.308 RESID 39 (L): 3.046 -0.139 ----- ----- ----- 0.102 RESID 40 (K): -0.420 0.714 ----- ----- ----- 0.565 RESID 41 (E): 1.606 -0.128 ----- ----- ----- -0.180 RESID 42 (M): 3.928 -0.077 ----- ----- ----- -0.763 RESID 43 (Q): 2.789 -0.200 ----- ----- ----- 0.940 RESID 44 (K): -1.534 -0.030 ----- ----- ----- 1.000 RESID 45 (F): 3.855 -0.394 ----- ----- ----- 0.206 RESID 46 (F): -3.039 0.358 ----- ----- ----- 0.417 RESID 47 (G): 2.322 ----- ----- ----- ----- 0.092 RESID 48 (L): -0.336 ----- ----- ----- ----- 0.912 RESID 49 (P): ----- -0.348 ----- ----- ----- ----- RESID 50 (I): 7.090 ----- ----- ----- ----- 0.742 RESID 51 (T): -0.057 ----- ----- ----- ----- -0.253 RESID 52 (G): -2.447 ----- ----- ----- ----- -0.137 RESID 53 (M): -3.471 -0.579 ----- ----- ----- -0.610 RESID 54 (L): -3.024 -1.124 ----- ----- ----- -0.458 RESID 55 (N): -6.353 -0.290 ----- ----- ----- -1.979 RESID 56 (S): 2.888 0.401 ----- ----- ----- -0.699 RESID 57 (R): 0.536 0.156 ----- ----- ----- -0.418 RESID 58 (V): 1.434 -0.455 ----- ----- ----- -0.047 RESID 59 (I): -1.146 -0.062 ----- ----- ----- -0.579 RESID 60 (E): -1.371 ----- ----- ----- ----- 0.183 RESID 61 (I): 5.615 -0.002 ----- ----- ----- 0.222 RESID 62 (M): 1.931 -0.781 ----- ----- ----- 0.745 RESID 63 (Q): 1.655 -0.249 ----- ----- ----- -0.515 RESID 64 (K): -1.526 0.396 ----- ----- ----- 0.218 RESID 66 (R): -8.228 -0.053 ----- ----- ----- 0.399 RESID 67 (C): 4.055 -0.336 ----- ----- ----- -0.528 RESID 68 (G): 6.939 ----- ----- ----- ----- 1.042 RESID 69 (V): 11.608 -0.028 ----- ----- ----- 2.217 RESID 71 (D): -8.124 -0.036 ----- ----- ----- -0.111 RESID 72 (V): -4.797 -0.021 ----- ----- ----- -0.786 RESID 73 (A): -1.250 -0.110 ----- ----- ----- -0.354 RESID 74 (E): -3.394 -0.441 ----- ----- ----- 0.473 RESID 75 (Y): 2.309 0.093 ----- ----- ----- -0.688 RESID 76 (S): 3.254 ----- ----- ----- ----- -1.076 RESID 77 (L): 3.686 -0.151 ----- ----- ----- 0.506 RESID 78 (F): -2.732 0.125 ----- ----- ----- 0.319 RESID 79 (P): ----- -0.015 ----- ----- ----- ----- RESID 80 (N): -1.129 0.173 ----- ----- ----- -0.602 RESID 81 (S): ----- -0.058 ----- ----- ----- ----- RESID 83 (K): -0.875 -0.297 ----- ----- ----- -0.549 RESID 84 (W): 1.209 -0.873 ----- ----- ----- -0.653 RESID 85 (T): -4.352 0.347 ----- ----- ----- 0.075 RESID 86 (S): 3.039 -0.097 ----- ----- ----- -0.064 RESID 87 (K): -1.754 -0.145 ----- ----- ----- -0.292 RESID 88 (V): -3.291 0.434 ----- ----- ----- 0.175 RESID 89 (V): 5.249 -0.399 ----- ----- ----- 0.064 RESID 90 (T): 0.669 0.333 ----- ----- ----- -0.018 RESID 91 (Y): -2.157 -0.042 ----- ----- ----- -0.154 RESID 92 (R): -1.613 -0.466 ----- ----- ----- 0.323 RESID 93 (I): 1.590 0.160 ----- ----- ----- -0.076 RESID 94 (V): -1.647 0.059 ----- ----- ----- 0.664 RESID 95 (S): 0.573 -0.078 ----- ----- ----- -0.159 RESID 96 (Y): -2.175 ----- ----- ----- ----- 0.447 RESID 98 (R): 4.052 0.225 ----- ----- ----- 0.586 RESID 99 (D): 1.358 -0.254 ----- ----- ----- 0.125 RESID 100 (L): -3.000 0.183 ----- ----- ----- -0.336 RESID 102 (H): ----- 0.925 ----- ----- ----- ----- RESID 103 (I): 1.619 0.616 ----- ----- ----- 0.316 RESID 104 (T): 6.031 0.021 ----- ----- ----- -1.263 RESID 105 (V): 2.727 -0.302 ----- ----- ----- 0.136 RESID 106 (D): 0.203 ----- ----- ----- ----- 0.819 RESID 107 (R): 3.389 0.029 ----- ----- ----- 0.313 RESID 108 (L): 2.217 -0.004 ----- ----- ----- 1.283 RESID 109 (V): 2.487 -0.152 ----- ----- ----- 0.326 RESID 110 (S): -4.765 0.252 ----- ----- ----- -0.236 RESID 111 (K): 1.451 -0.078 ----- ----- ----- 0.719 RESID 112 (A): 1.223 0.106 ----- ----- ----- 0.757 RESID 113 (L): -1.621 -0.050 ----- ----- ----- 0.359 RESID 114 (N): -0.490 0.058 ----- ----- ----- -0.356 RESID 115 (M): 1.973 -0.028 ----- ----- ----- 0.501 RESID 116 (W): -0.470 -0.013 ----- ----- ----- -0.714 RESID 117 (G): -1.040 ----- ----- ----- ----- 0.915 RESID 118 (K): -1.468 0.060 ----- ----- ----- 0.007 RESID 119 (E): -2.618 0.397 ----- ----- ----- -0.406 RESID 120 (I): -8.714 0.400 ----- ----- ----- -0.055 RESID 121 (P): ----- 0.207 ----- ----- ----- ----- RESID 122 (L): -0.919 -0.133 ----- ----- ----- -1.378 RESID 123 (H): -2.515 -0.024 ----- ----- ----- -0.586 RESID 124 (F): -3.336 0.572 ----- ----- ----- -0.386 RESID 125 (R): -1.568 -0.120 ----- ----- ----- -0.369 RESID 126 (K): 4.572 -0.319 ----- ----- ----- -0.022 RESID 127 (V): -2.365 0.281 ----- ----- ----- 0.360 RESID 128 (V): -7.752 0.307 ----- ----- ----- -0.111 RESID 129 (W): -0.876 -0.247 ----- ----- ----- -0.278 RESID 130 (G): -0.611 ----- ----- ----- ----- -0.299 RESID 131 (T): 4.084 -0.263 ----- ----- ----- -0.071 RESID 132 (A): 3.860 0.097 ----- ----- ----- -0.161 RESID 133 (D): 1.101 -0.178 ----- ----- ----- -0.171 RESID 134 (I): 3.260 -0.270 ----- ----- ----- 1.319 RESID 135 (M): 0.083 0.244 ----- ----- ----- -1.669 RESID 136 (I): -0.366 0.475 ----- ----- ----- -0.131 RESID 137 (G): -2.517 ----- ----- ----- ----- -0.900 RESID 138 (F): -0.012 0.025 ----- ----- ----- -0.617 RESID 139 (A): -1.944 -0.126 ----- ----- ----- 0.234 RESID 140 (R): -1.767 0.478 ----- ----- ----- -0.153 RESID 141 (G): -0.768 ----- ----- ----- ----- -0.107 RESID 143 (H): 5.242 ----- ----- ----- ----- 1.125 RESID 145 (D): -4.625 -0.176 ----- ----- ----- -1.297 RESID 146 (S): ----- -0.123 ----- ----- ----- -0.215 RESID 147 (Y): 4.238 0.592 ----- ----- ----- -0.639 RESID 149 (F): 3.668 ----- ----- ----- ----- 0.250 RESID 150 (D): -3.378 0.571 ----- ----- ----- 0.029 RESID 151 (G): 1.801 ----- ----- ----- ----- 0.758 RESID 152 (P): ----- -0.219 ----- ----- ----- ----- RESID 153 (G): 3.674 ----- ----- ----- ----- 2.345 RESID 154 (N): 1.135 -0.055 ----- ----- ----- 0.875 RESID 155 (T): 4.938 1.359 ----- ----- ----- 1.165 RESID 156 (L): 5.297 0.047 ----- ----- ----- 0.477 RESID 157 (A): -4.749 0.288 ----- ----- ----- 0.237 RESID 158 (H): -4.561 0.035 ----- ----- ----- 0.163 RESID 159 (A): -7.894 0.290 ----- ----- ----- -1.834 RESID 160 (F): -5.580 -0.212 ----- ----- ----- 0.136 RESID 161 (A): -0.563 -0.443 ----- ----- ----- -0.688 RESID 162 (P): ----- -1.045 ----- ----- ----- ----- RESID 163 (G): -1.604 ----- ----- ----- ----- -1.529 RESID 165 (G): ----- ----- ----- ----- ----- 1.275 RESID 166 (L): ----- 0.100 ----- ----- ----- ----- RESID 167 (G): -0.478 ----- ----- ----- ----- 0.367 RESID 168 (G): 11.560 ----- ----- ----- ----- -0.863 RESID 169 (D): 1.007 ----- ----- ----- ----- 0.653 RESID 170 (A): -4.858 -0.219 ----- ----- ----- -0.372 RESID 171 (H): -3.185 0.643 ----- ----- ----- 0.212 RESID 172 (F): -2.907 ----- ----- ----- ----- -0.546 RESID 173 (D): 2.776 -1.034 ----- ----- ----- -0.801 RESID 174 (E): 5.812 ----- ----- ----- ----- 1.132 RESID 175 (D): -1.784 0.057 ----- ----- ----- 0.591 RESID 176 (E): -1.947 ----- ----- ----- ----- -0.059 RESID 177 (R): -0.581 0.172 ----- ----- ----- -0.527 RESID 178 (W): 2.755 -0.558 ----- ----- ----- 0.221 RESID 179 (T): -0.439 0.252 ----- ----- ----- 0.583 RESID 180 (D): -0.476 -0.447 ----- ----- ----- -0.245 RESID 181 (G): 2.041 ----- ----- ----- ----- 0.283 RESID 182 (S): -0.975 0.223 ----- ----- ----- 0.145 RESID 183 (S): 2.814 ----- ----- ----- ----- -0.691 RESID 184 (L): 5.454 -0.281 ----- ----- ----- 0.263 RESID 185 (G): 3.068 ----- ----- ----- ----- 0.508 RESID 186 (I): 2.495 -0.250 ----- ----- ----- 0.915 RESID 187 (N): 2.886 -0.285 ----- ----- ----- 0.173 RESID 188 (F): 1.358 0.221 ----- ----- ----- 0.577 RESID 189 (L): -2.915 -0.014 ----- ----- ----- 0.608 RESID 191 (A): -2.347 0.416 ----- ----- ----- 0.164 RESID 192 (A): 2.692 0.078 ----- ----- ----- 1.257 RESID 193 (T): 2.859 -0.286 ----- ----- ----- 0.487 RESID 194 (H): -1.294 -0.339 ----- ----- ----- 0.142 RESID 195 (A): -0.656 0.168 ----- ----- ----- 1.147 RESID 196 (L): -0.233 -0.182 ----- ----- ----- 0.641 RESID 197 (G): 1.741 ----- ----- ----- ----- 0.125 RESID 198 (H): 1.065 0.644 ----- ----- ----- -0.287 RESID 199 (S): 4.916 -0.109 ----- ----- ----- -0.095 RESID 200 (L): -2.790 ----- ----- ----- ----- -0.390 RESID 201 (G): 2.167 ----- ----- ----- ----- 0.437 RESID 202 (M): -0.475 0.109 ----- ----- ----- 0.487 RESID 203 (G): -0.996 ----- ----- ----- ----- 0.077 RESID 204 (H): -1.672 0.400 ----- ----- ----- 0.166 RESID 205 (S): 0.798 -0.204 ----- ----- ----- -1.038 RESID 206 (S): -2.552 -0.915 ----- ----- ----- -0.699 RESID 207 (D): 2.781 ----- ----- ----- ----- 0.729 RESID 209 (N): -0.932 -0.053 ----- ----- ----- 0.321 RESID 210 (A): 2.005 -0.434 ----- ----- ----- 0.994 RESID 211 (V): 10.769 0.562 ----- ----- ----- 2.863 RESID 212 (M): 2.775 ----- ----- ----- ----- 0.103 RESID 213 (Y): 3.644 ----- ----- ----- ----- 0.198 RESID 215 (T): -4.061 0.257 ----- ----- ----- -1.312 RESID 216 (Y): 0.454 ----- ----- ----- ----- 0.123 RESID 217 (G): 4.253 ----- ----- ----- ----- -0.514 RESID 218 (N): 4.236 -0.380 ----- ----- ----- -0.296 RESID 219 (G): 1.877 ----- ----- ----- ----- 0.133 RESID 220 (D): 3.534 ----- ----- ----- ----- 0.220 RESID 222 (Q): -4.199 ----- ----- ----- ----- -0.453 RESID 223 (N): 0.864 ----- ----- ----- ----- -0.617 RESID 225 (K): -4.149 -0.002 ----- ----- ----- -0.317 RESID 226 (L): -0.796 -0.352 ----- ----- ----- -0.222 RESID 227 (S): 4.982 0.182 ----- ----- ----- 1.205 RESID 228 (Q): ----- 0.498 ----- ----- ----- ----- RESID 229 (D): ----- -0.141 ----- ----- ----- 0.113 RESID 230 (D): -0.063 -0.126 ----- ----- ----- -0.232 RESID 231 (I): 1.944 -0.308 ----- ----- ----- 0.643 RESID 232 (K): -1.178 0.077 ----- ----- ----- 0.866 RESID 233 (G): 0.652 ----- ----- ----- ----- -0.064 RESID 234 (I): 3.665 ----- ----- ----- ----- 1.024 RESID 235 (Q): 5.111 0.200 ----- ----- ----- 0.403 RESID 236 (K): 5.678 ----- ----- ----- ----- 0.526 RESID 237 (L): -0.771 -0.065 ----- ----- ----- -0.444 RESID 238 (Y): -2.668 0.031 ----- ----- ----- -0.016 RESID 239 (G): 3.878 ----- ----- ----- ----- 0.916 RESID 240 (K): -4.487 0.249 ----- ----- ----- -0.333 RESID 241 (R): 3.417 ----- ----- ----- ----- -0.711 RESID 242 (S): 22.284 ----- ----- ----- ----- 0.566 DATA CS_STAT_INFO N RMS: 3.716 ppm Count: 212 Average Difference: -0.564 +/- 3.682 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 205 Average Difference: 0.027 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 215 Average Difference: -0.094 +/- 0.674 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 120.078 1.612 RESID 3 (E): H 8.332 8.332 8.469 -0.137 RESID 4 (A): N 124.526 124.526 123.033 1.493 RESID 4 (A): H 8.111 8.111 8.247 -0.136 RESID 5 (G): N 108.229 108.229 105.803 2.426 RESID 5 (G): H 8.286 8.286 7.934 0.352 RESID 6 (G): N 108.867 108.867 107.758 1.109 RESID 6 (G): H 8.239 8.239 8.278 -0.039 RESID 7 (M): N 119.984 119.984 120.430 -0.446 RESID 7 (M): H 8.044 8.044 7.555 0.489 RESID 8 (S): N 118.771 118.771 115.756 3.015 RESID 8 (S): HA 4.239 4.239 4.398 -0.159 RESID 8 (S): H 8.738 8.738 8.340 0.398 RESID 9 (E): N 122.551 122.551 119.798 2.753 RESID 9 (E): HA 4.252 4.252 4.227 0.025 RESID 9 (E): H 8.919 8.919 8.916 0.003 RESID 10 (L): N 120.638 120.638 118.358 2.280 RESID 10 (L): H 8.017 8.017 8.353 -0.336 RESID 11 (Q): N 119.889 119.889 117.662 2.227 RESID 11 (Q): HA 4.134 4.134 4.109 0.025 RESID 11 (Q): H 7.807 7.807 8.161 -0.354 RESID 12 (W): N 120.951 120.951 122.978 -2.027 RESID 12 (W): H 8.202 8.202 7.529 0.673 RESID 13 (E): N 121.870 121.870 120.218 1.652 RESID 13 (E): H 8.436 8.436 8.981 -0.545 RESID 14 (Q): N 120.646 120.646 117.372 3.274 RESID 14 (Q): HA 4.169 4.169 4.113 0.056 RESID 14 (Q): H 8.159 8.159 8.346 -0.187 RESID 15 (A): N 123.216 123.216 122.451 0.765 RESID 15 (A): HA 4.338 4.338 4.260 0.078 RESID 15 (A): H 8.355 8.355 7.442 0.913 RESID 16 (Q): N 117.766 117.766 118.447 -0.681 RESID 16 (Q): HA 3.705 3.705 3.842 -0.137 RESID 16 (Q): H 8.440 8.440 8.234 0.206 RESID 17 (D): N 120.090 120.090 119.287 0.803 RESID 17 (D): HA 4.463 4.463 4.223 0.240 RESID 17 (D): H 7.899 7.899 8.007 -0.108 RESID 18 (Y): N 122.296 122.296 118.342 3.954 RESID 18 (Y): H 8.264 8.264 7.555 0.709 RESID 19 (L): N 117.675 117.675 114.033 3.642 RESID 19 (L): HA 4.125 4.125 2.996 1.129 RESID 19 (L): H 8.687 8.687 7.277 1.410 RESID 20 (K): N 124.620 124.620 118.346 6.274 RESID 20 (K): HA 4.143 4.143 3.979 0.164 RESID 20 (K): H 8.790 8.790 7.389 1.401 RESID 21 (R): N 117.608 117.608 118.526 -0.918 RESID 21 (R): HA 3.697 3.697 4.316 -0.619 RESID 21 (R): H 7.835 7.835 7.378 0.457 RESID 22 (F): N 112.136 112.136 115.377 -3.241 RESID 22 (F): H 8.003 8.003 7.818 0.185 RESID 23 (Y): N 116.244 116.244 115.103 1.141 RESID 23 (Y): H 7.678 7.678 7.787 -0.109 RESID 24 (L): N 115.582 115.582 120.000 -4.418 RESID 24 (L): HA 4.135 4.135 4.029 0.106 RESID 24 (L): H 7.238 7.238 7.502 -0.264 RESID 25 (Y): N 119.996 119.996 121.877 -1.881 RESID 25 (Y): HA 4.405 4.405 4.737 -0.332 RESID 25 (Y): H 7.826 7.826 7.675 0.151 RESID 26 (D): N 129.292 129.292 125.366 3.926 RESID 26 (D): HA 4.461 4.461 4.779 -0.318 RESID 26 (D): H 8.121 8.121 7.908 0.213 RESID 28 (E): N 122.115 122.115 119.995 2.120 RESID 28 (E): HA 4.281 4.281 4.380 -0.099 RESID 28 (E): H 8.262 8.262 7.936 0.326 RESID 29 (T): N 114.171 114.171 114.872 -0.701 RESID 29 (T): HA 4.222 4.222 4.283 -0.061 RESID 29 (T): H 7.496 7.496 7.317 0.179 RESID 30 (K): N 123.019 123.019 121.702 1.317 RESID 30 (K): HA 4.218 4.218 4.443 -0.225 RESID 30 (K): H 8.154 8.154 7.519 0.635 RESID 32 (A): N 126.481 126.481 127.762 -1.281 RESID 32 (A): HA 4.250 4.250 3.945 0.305 RESID 32 (A): H 8.424 8.424 8.747 -0.323 RESID 33 (N): N 116.834 116.834 115.647 1.187 RESID 33 (N): HA 4.698 4.698 4.573 0.125 RESID 33 (N): H 8.312 8.312 8.215 0.097 RESID 34 (S): N 116.960 116.960 116.746 0.214 RESID 34 (S): HA 4.522 4.522 4.318 0.204 RESID 34 (S): H 8.112 8.112 7.731 0.381 RESID 35 (L): N 125.335 125.335 122.946 2.389 RESID 35 (L): HA 3.551 3.551 3.893 -0.342 RESID 35 (L): H 8.324 8.324 8.748 -0.424 RESID 36 (E): N 119.302 119.302 118.523 0.779 RESID 36 (E): HA 3.943 3.943 4.014 -0.071 RESID 36 (E): H 8.239 8.239 7.480 0.759 RESID 37 (A): N 120.683 120.683 120.794 -0.111 RESID 37 (A): HA 4.047 4.047 4.122 -0.075 RESID 37 (A): H 7.898 7.898 8.173 -0.275 RESID 38 (K): N 119.470 119.470 117.572 1.898 RESID 38 (K): HA 4.333 4.333 4.309 0.024 RESID 38 (K): H 8.217 8.217 7.735 0.482 RESID 39 (L): N 122.664 122.664 122.473 0.191 RESID 39 (L): HA 3.914 3.914 4.146 -0.232 RESID 39 (L): H 8.658 8.658 7.735 0.923 RESID 40 (K): N 118.301 118.301 118.749 -0.448 RESID 40 (K): HA 4.673 4.673 4.021 0.652 RESID 40 (K): H 8.221 8.221 8.170 0.051 RESID 41 (E): N 121.462 121.462 119.277 2.185 RESID 41 (E): HA 4.068 4.068 4.249 -0.181 RESID 41 (E): H 7.736 7.736 7.737 -0.001 RESID 42 (M): N 123.761 123.761 120.000 3.761 RESID 42 (M): HA 4.046 4.046 4.267 -0.221 RESID 42 (M): H 7.672 7.672 8.391 -0.719 RESID 43 (Q): N 120.035 120.035 118.941 1.094 RESID 43 (Q): HA 3.796 3.796 4.009 -0.213 RESID 43 (Q): H 8.904 8.904 8.603 0.301 RESID 44 (K): N 119.131 119.131 120.205 -1.074 RESID 44 (K): HA 4.052 4.052 4.119 -0.067 RESID 44 (K): H 8.511 8.511 7.943 0.568 RESID 45 (F): N 123.544 123.544 119.001 4.543 RESID 45 (F): HA 3.850 3.850 4.246 -0.396 RESID 45 (F): H 8.438 8.438 7.854 0.584 RESID 46 (F): N 112.789 112.789 116.001 -3.212 RESID 46 (F): HA 4.582 4.582 4.201 0.381 RESID 46 (F): H 8.273 8.273 8.447 -0.174 RESID 47 (G): N 110.408 110.408 106.097 4.311 RESID 47 (G): H 7.922 7.922 7.819 0.103 RESID 48 (L): N 121.853 121.853 122.644 -0.791 RESID 48 (L): H 8.747 8.747 8.139 0.608 RESID 49 (P): HA 4.201 4.201 4.401 -0.200 RESID 50 (I): N 127.000 127.000 121.040 5.960 RESID 50 (I): H 8.529 8.529 7.977 0.552 RESID 51 (T): N 116.519 116.519 118.470 -1.951 RESID 51 (T): H 7.980 7.980 8.342 -0.362 RESID 52 (G): N 112.725 112.725 114.519 -1.794 RESID 52 (G): H 9.483 9.483 9.035 0.448 RESID 53 (M): N 116.735 116.735 120.692 -3.957 RESID 53 (M): HA 4.044 4.044 4.620 -0.576 RESID 53 (M): H 7.969 7.969 7.639 0.330 RESID 54 (L): N 122.602 122.602 127.447 -4.845 RESID 54 (L): HA 3.706 3.706 4.615 -0.909 RESID 54 (L): H 7.926 7.926 8.552 -0.626 RESID 55 (N): N 115.755 115.755 121.120 -5.365 RESID 55 (N): HA 4.740 4.740 4.920 -0.180 RESID 55 (N): H 6.555 6.555 8.369 -1.814 RESID 56 (S): N 121.450 121.450 117.705 3.745 RESID 56 (S): HA 4.662 4.662 3.943 0.719 RESID 56 (S): H 8.205 8.205 8.808 -0.603 RESID 57 (R): N 123.219 123.219 122.587 0.632 RESID 57 (R): HA 4.206 4.206 3.956 0.250 RESID 57 (R): H 7.883 7.883 8.206 -0.323 RESID 58 (V): N 118.843 118.843 118.675 0.168 RESID 58 (V): HA 3.300 3.300 3.543 -0.243 RESID 58 (V): H 7.594 7.594 7.694 -0.100 RESID 59 (I): N 119.212 119.212 118.230 0.982 RESID 59 (I): HA 3.469 3.469 3.641 -0.172 RESID 59 (I): H 7.326 7.326 7.122 0.204 RESID 60 (E): N 119.544 119.544 121.121 -1.577 RESID 60 (E): H 7.880 7.880 7.618 0.262 RESID 61 (I): N 118.812 118.812 113.117 5.695 RESID 61 (I): HA 3.442 3.442 3.654 -0.212 RESID 61 (I): H 7.217 7.217 7.623 -0.406 RESID 62 (M): N 120.202 120.202 119.340 0.862 RESID 62 (M): HA 3.419 3.419 4.198 -0.779 RESID 62 (M): H 7.820 7.820 7.324 0.496 RESID 63 (Q): N 116.274 116.274 116.119 0.155 RESID 63 (Q): HA 4.241 4.241 3.723 0.518 RESID 63 (Q): H 7.442 7.442 7.551 -0.109 RESID 64 (K): N 121.450 121.450 121.959 -0.509 RESID 64 (K): HA 4.499 4.499 4.252 0.247 RESID 64 (K): H 7.474 7.474 7.596 -0.122 RESID 66 (R): N 113.173 113.173 121.830 -8.657 RESID 66 (R): HA 4.439 4.439 4.397 0.042 RESID 66 (R): H 8.151 8.151 8.455 -0.304 RESID 67 (C): N 121.794 121.794 119.010 2.784 RESID 67 (C): HA 4.420 4.420 4.370 0.050 RESID 67 (C): H 7.709 7.709 8.550 -0.841 RESID 68 (G): N 116.255 116.255 115.089 1.166 RESID 68 (G): H 9.707 9.707 8.578 1.129 RESID 69 (V): N 126.541 126.541 114.283 12.258 RESID 69 (V): HA 3.807 3.807 3.941 -0.134 RESID 69 (V): H 9.118 9.118 6.782 2.336 RESID 71 (D): N 119.114 119.114 125.966 -6.852 RESID 71 (D): HA 4.483 4.483 4.376 0.107 RESID 71 (D): H 8.067 8.067 8.218 -0.151 RESID 72 (V): N 112.988 112.988 116.420 -3.432 RESID 72 (V): HA 4.281 4.281 4.179 0.102 RESID 72 (V): H 6.438 6.438 7.083 -0.645 RESID 73 (A): N 125.902 125.902 126.855 -0.953 RESID 73 (A): HA 4.267 4.267 4.265 0.002 RESID 73 (A): H 8.171 8.171 8.521 -0.350 RESID 74 (E): N 120.835 120.835 124.065 -3.230 RESID 74 (E): HA 4.083 4.083 4.533 -0.450 RESID 74 (E): H 8.385 8.385 7.890 0.495 RESID 75 (Y): N 121.820 121.820 119.471 2.349 RESID 75 (Y): HA 4.394 4.394 4.466 -0.072 RESID 75 (Y): H 8.102 8.102 8.774 -0.672 RESID 76 (S): N 117.881 117.881 114.356 3.525 RESID 76 (S): H 7.718 7.718 8.493 -0.775 RESID 77 (L): N 123.835 123.835 121.828 2.007 RESID 77 (L): HA 4.092 4.092 4.648 -0.556 RESID 77 (L): H 8.033 8.033 7.634 0.399 RESID 78 (F): N 118.893 118.893 122.838 -3.945 RESID 78 (F): HA 4.845 4.845 4.954 -0.109 RESID 78 (F): H 7.822 7.822 8.311 -0.489 RESID 79 (P): HA 4.331 4.331 4.304 0.027 RESID 80 (N): N 118.184 118.184 120.983 -2.799 RESID 80 (N): HA 4.680 4.680 4.759 -0.079 RESID 80 (N): H 8.106 8.106 8.220 -0.114 RESID 81 (S): HA 4.636 4.636 4.411 0.225 RESID 83 (K): N 114.696 114.696 121.615 -6.919 RESID 83 (K): HA 4.223 4.223 4.680 -0.457 RESID 83 (K): H 7.361 7.361 7.968 -0.607 RESID 84 (W): N 122.459 122.459 124.569 -2.110 RESID 84 (W): HA 4.003 4.003 4.724 -0.721 RESID 84 (W): H 8.020 8.020 9.154 -1.134 RESID 85 (T): N 113.482 113.482 116.009 -2.527 RESID 85 (T): HA 4.586 4.586 4.416 0.170 RESID 85 (T): H 8.833 8.833 8.834 -0.001 RESID 86 (S): N 117.316 117.316 115.961 1.355 RESID 86 (S): HA 4.665 4.665 4.613 0.052 RESID 86 (S): H 7.724 7.724 7.750 -0.026 RESID 87 (K): N 120.411 120.411 124.105 -3.694 RESID 87 (K): HA 4.139 4.139 4.260 -0.121 RESID 87 (K): H 8.312 8.312 8.775 -0.463 RESID 88 (V): N 117.674 117.674 118.032 -0.358 RESID 88 (V): HA 4.651 4.651 4.599 0.052 RESID 88 (V): H 7.425 7.425 7.481 -0.056 RESID 89 (V): N 131.493 131.493 124.574 6.919 RESID 89 (V): HA 4.141 4.141 4.356 -0.215 RESID 89 (V): H 8.574 8.574 8.755 -0.181 RESID 90 (T): N 118.245 118.245 118.141 0.104 RESID 90 (T): HA 5.627 5.627 5.390 0.237 RESID 90 (T): H 9.021 9.021 9.393 -0.372 RESID 91 (Y): N 118.267 118.267 119.584 -1.317 RESID 91 (Y): HA 5.674 5.674 5.717 -0.043 RESID 91 (Y): H 8.555 8.555 9.205 -0.650 RESID 92 (R): N 120.260 120.260 123.477 -3.217 RESID 92 (R): HA 4.646 4.646 4.904 -0.258 RESID 92 (R): H 8.513 8.513 8.789 -0.276 RESID 93 (I): N 128.361 128.361 126.930 1.431 RESID 93 (I): HA 4.619 4.619 4.598 0.021 RESID 93 (I): H 8.878 8.878 9.087 -0.209 RESID 94 (V): N 126.374 126.374 123.127 3.247 RESID 94 (V): HA 4.000 4.000 4.485 -0.485 RESID 94 (V): H 9.492 9.492 8.848 0.644 RESID 95 (S): N 113.303 113.303 116.347 -3.044 RESID 95 (S): HA 4.705 4.705 4.688 0.017 RESID 95 (S): H 7.431 7.431 7.806 -0.375 RESID 96 (Y): N 117.054 117.054 119.287 -2.233 RESID 96 (Y): H 8.255 8.255 7.973 0.282 RESID 98 (R): N 128.445 128.445 125.007 3.438 RESID 98 (R): HA 4.338 4.338 4.287 0.051 RESID 98 (R): H 8.964 8.964 8.748 0.216 RESID 99 (D): N 120.412 120.412 118.771 1.641 RESID 99 (D): HA 4.335 4.335 4.609 -0.274 RESID 99 (D): H 8.695 8.695 8.426 0.269 RESID 100 (L): N 116.851 116.851 113.692 3.159 RESID 100 (L): HA 4.933 4.933 4.890 0.043 RESID 100 (L): H 6.902 6.902 7.317 -0.415 RESID 102 (H): HA 4.167 4.167 3.807 0.360 RESID 103 (I): N 115.469 115.469 114.835 0.634 RESID 103 (I): HA 4.173 4.173 3.564 0.609 RESID 103 (I): H 8.296 8.296 7.970 0.326 RESID 104 (T): N 119.413 119.413 116.552 2.861 RESID 104 (T): HA 4.019 4.019 4.027 -0.008 RESID 104 (T): H 6.915 6.915 7.553 -0.638 RESID 105 (V): N 123.232 123.232 122.029 1.203 RESID 105 (V): HA 3.414 3.414 3.407 0.007 RESID 105 (V): H 7.379 7.379 6.912 0.467 RESID 106 (D): N 120.160 120.160 119.232 0.928 RESID 106 (D): H 8.615 8.615 8.214 0.401 RESID 107 (R): N 121.041 121.041 118.580 2.461 RESID 107 (R): HA 4.090 4.090 4.063 0.027 RESID 107 (R): H 8.372 8.372 8.210 0.162 RESID 108 (L): N 121.644 121.644 119.667 1.977 RESID 108 (L): HA 4.253 4.253 4.090 0.163 RESID 108 (L): H 8.768 8.768 7.750 1.018 RESID 109 (V): N 120.347 120.347 114.786 5.561 RESID 109 (V): HA 3.371 3.371 3.647 -0.276 RESID 109 (V): H 8.762 8.762 7.979 0.783 RESID 110 (S): N 112.949 112.949 117.325 -4.376 RESID 110 (S): HA 4.270 4.270 4.277 -0.007 RESID 110 (S): H 7.605 7.605 7.710 -0.105 RESID 111 (K): N 122.434 122.434 122.040 0.394 RESID 111 (K): HA 4.042 4.042 4.201 -0.159 RESID 111 (K): H 8.146 8.146 7.716 0.430 RESID 112 (A): N 124.099 124.099 122.390 1.709 RESID 112 (A): HA 4.077 4.077 4.201 -0.124 RESID 112 (A): H 8.270 8.270 8.013 0.257 RESID 113 (L): N 116.251 116.251 117.504 -1.253 RESID 113 (L): HA 3.722 3.722 3.648 0.074 RESID 113 (L): H 8.019 8.019 7.729 0.290 RESID 114 (N): N 116.659 116.659 116.994 -0.335 RESID 114 (N): HA 4.529 4.529 4.369 0.160 RESID 114 (N): H 8.197 8.197 7.631 0.566 RESID 115 (M): N 122.118 122.118 120.133 1.985 RESID 115 (M): HA 4.013 4.013 4.002 0.011 RESID 115 (M): H 7.918 7.918 7.315 0.603 RESID 116 (W): N 117.117 117.117 117.275 -0.158 RESID 116 (W): HA 4.510 4.510 4.513 -0.003 RESID 116 (W): H 6.773 6.773 7.492 -0.719 RESID 117 (G): N 104.656 104.656 105.915 -1.259 RESID 117 (G): H 9.305 9.305 8.110 1.195 RESID 118 (K): N 118.567 118.567 119.911 -1.344 RESID 118 (K): HA 4.177 4.177 4.375 -0.198 RESID 118 (K): H 7.947 7.947 7.531 0.416 RESID 119 (E): N 113.899 113.899 118.529 -4.630 RESID 119 (E): HA 4.808 4.808 4.273 0.535 RESID 119 (E): H 7.773 7.773 7.728 0.045 RESID 120 (I): N 111.215 111.215 118.653 -7.438 RESID 120 (I): HA 5.321 5.321 4.822 0.499 RESID 120 (I): H 7.528 7.528 7.666 -0.138 RESID 121 (P): HA 4.621 4.621 4.435 0.186 RESID 122 (L): N 121.481 121.481 120.506 0.975 RESID 122 (L): HA 4.292 4.292 3.977 0.315 RESID 122 (L): H 6.815 6.815 7.567 -0.752 RESID 123 (H): N 120.769 120.769 118.849 1.920 RESID 123 (H): HA 4.592 4.592 4.792 -0.200 RESID 123 (H): H 7.709 7.709 7.870 -0.161 RESID 124 (F): N 120.530 120.530 123.527 -2.997 RESID 124 (F): HA 5.812 5.812 5.221 0.591 RESID 124 (F): H 8.306 8.306 9.057 -0.751 RESID 125 (R): N 123.891 123.891 124.153 -0.262 RESID 125 (R): HA 4.653 4.653 4.650 0.003 RESID 125 (R): H 8.408 8.408 8.961 -0.553 RESID 126 (K): N 130.178 130.178 126.058 4.120 RESID 126 (K): HA 3.361 3.361 3.491 -0.130 RESID 126 (K): H 8.468 8.468 8.527 -0.059 RESID 127 (V): N 125.180 125.180 126.999 -1.819 RESID 127 (V): HA 4.508 4.508 4.102 0.406 RESID 127 (V): H 8.679 8.679 8.215 0.464 RESID 128 (V): N 117.584 117.584 115.877 1.707 RESID 128 (V): HA 4.286 4.286 4.430 -0.144 RESID 128 (V): H 8.469 8.469 8.133 0.336 RESID 129 (W): N 119.805 119.805 117.862 1.943 RESID 129 (W): HA 4.686 4.686 4.812 -0.126 RESID 129 (W): H 7.447 7.447 7.025 0.422 RESID 130 (G): N 109.844 109.844 110.948 -1.104 RESID 130 (G): H 8.072 8.072 8.694 -0.622 RESID 131 (T): N 116.125 116.125 114.411 1.714 RESID 131 (T): HA 4.123 4.123 4.565 -0.442 RESID 131 (T): H 8.196 8.196 8.196 0.000 RESID 132 (A): N 129.613 129.613 128.627 0.986 RESID 132 (A): HA 4.511 4.511 4.515 -0.004 RESID 132 (A): H 7.919 7.919 8.305 -0.386 RESID 133 (D): N 123.004 123.004 121.591 1.413 RESID 133 (D): HA 4.442 4.442 4.614 -0.172 RESID 133 (D): H 8.248 8.248 8.390 -0.142 RESID 134 (I): N 125.478 125.478 120.766 4.712 RESID 134 (I): HA 4.093 4.093 4.406 -0.313 RESID 134 (I): H 8.804 8.804 8.305 0.499 RESID 135 (M): N 127.471 127.471 128.225 -0.754 RESID 135 (M): HA 5.194 5.194 4.932 0.262 RESID 135 (M): H 7.437 7.437 9.220 -1.783 RESID 136 (I): N 125.040 125.040 126.757 -1.717 RESID 136 (I): HA 5.577 5.577 5.207 0.370 RESID 136 (I): H 9.085 9.085 8.920 0.165 RESID 137 (G): N 112.059 112.059 113.498 -1.439 RESID 137 (G): H 8.568 8.568 8.216 0.352 RESID 138 (F): N 119.447 119.447 120.490 -1.043 RESID 138 (F): HA 5.454 5.454 5.674 -0.220 RESID 138 (F): H 7.861 7.861 8.173 -0.312 RESID 139 (A): N 123.657 123.657 127.096 -3.439 RESID 139 (A): HA 4.735 4.735 4.778 -0.043 RESID 139 (A): H 8.939 8.939 8.805 0.134 RESID 140 (R): N 118.688 118.688 120.337 -1.649 RESID 140 (R): HA 5.074 5.074 4.729 0.345 RESID 140 (R): H 8.563 8.563 8.665 -0.102 RESID 141 (G): N 108.964 108.964 114.314 -5.350 RESID 141 (G): H 9.018 9.018 9.149 -0.131 RESID 143 (H): N 120.218 120.218 115.068 5.150 RESID 143 (H): H 8.998 8.998 7.467 1.531 RESID 145 (D): N 117.684 117.684 121.180 -3.496 RESID 145 (D): HA 4.700 4.700 4.865 -0.165 RESID 145 (D): H 7.088 7.088 7.953 -0.865 RESID 146 (S): HA 4.140 4.140 4.500 -0.360 RESID 146 (S): H 8.220 8.220 8.444 -0.224 RESID 147 (Y): N 120.867 120.867 116.493 4.374 RESID 147 (Y): HA 4.788 4.788 4.173 0.615 RESID 147 (Y): H 7.459 7.459 7.941 -0.482 RESID 149 (F): N 120.630 120.630 121.634 -1.004 RESID 149 (F): H 8.018 8.018 8.243 -0.225 RESID 150 (D): N 115.626 115.626 117.866 -2.240 RESID 150 (D): HA 4.843 4.843 4.334 0.509 RESID 150 (D): H 7.543 7.543 7.584 -0.041 RESID 151 (G): N 110.700 110.700 109.644 1.056 RESID 151 (G): H 9.074 9.074 8.358 0.716 RESID 152 (P): HA 4.026 4.026 4.366 -0.340 RESID 153 (G): N 118.786 118.786 113.233 5.553 RESID 153 (G): H 11.385 11.385 8.754 2.631 RESID 154 (N): N 120.613 120.613 118.614 1.999 RESID 154 (N): HA 4.198 4.198 4.352 -0.154 RESID 154 (N): H 9.225 9.225 8.502 0.723 RESID 155 (T): N 118.700 118.700 112.026 6.674 RESID 155 (T): HA 5.542 5.542 4.116 1.426 RESID 155 (T): H 9.519 9.519 8.444 1.075 RESID 156 (L): N 122.765 122.765 116.410 6.355 RESID 156 (L): HA 4.942 4.942 4.792 0.150 RESID 156 (L): H 8.500 8.500 8.109 0.391 RESID 157 (A): N 115.545 115.545 121.350 -5.805 RESID 157 (A): HA 5.007 5.007 4.701 0.306 RESID 157 (A): H 7.545 7.545 7.441 0.104 RESID 158 (H): N 111.868 111.868 119.410 -7.542 RESID 158 (H): HA 4.617 4.617 4.605 0.012 RESID 158 (H): H 8.774 8.774 7.894 0.880 RESID 159 (A): N 118.565 118.565 125.793 -7.228 RESID 159 (A): HA 4.657 4.657 4.231 0.426 RESID 159 (A): H 6.114 6.114 7.749 -1.635 RESID 160 (F): N 118.042 118.042 122.321 -4.279 RESID 160 (F): HA 4.481 4.481 4.610 -0.129 RESID 160 (F): H 7.897 7.897 8.590 -0.693 RESID 161 (A): N 123.548 123.548 123.443 0.105 RESID 161 (A): HA 4.483 4.483 4.835 -0.352 RESID 161 (A): H 8.089 8.089 8.646 -0.557 RESID 162 (P): HA 2.871 2.871 3.742 -0.871 RESID 163 (G): N 107.255 107.255 107.293 -0.038 RESID 163 (G): H 5.992 5.992 7.284 -1.292 RESID 165 (G): H 9.149 9.149 8.011 1.138 RESID 166 (L): HA 4.153 4.153 4.317 -0.164 RESID 167 (G): N 103.338 103.338 103.927 -0.589 RESID 167 (G): H 7.774 7.774 7.439 0.335 RESID 168 (G): N 121.031 121.031 106.640 14.391 RESID 168 (G): H 7.685 7.685 8.223 -0.538 RESID 169 (D): N 123.703 123.703 121.712 1.991 RESID 169 (D): H 8.578 8.578 7.728 0.850 RESID 170 (A): N 119.569 119.569 119.959 -0.390 RESID 170 (A): HA 4.704 4.704 4.534 0.170 RESID 170 (A): H 8.371 8.371 8.914 -0.543 RESID 171 (H): N 120.286 120.286 122.463 -2.177 RESID 171 (H): HA 5.730 5.730 5.031 0.699 RESID 171 (H): H 8.513 8.513 7.923 0.590 RESID 172 (F): N 120.919 120.919 125.190 -4.271 RESID 172 (F): H 8.457 8.457 9.273 -0.816 RESID 173 (D): N 123.993 123.993 122.003 1.990 RESID 173 (D): HA 3.896 3.896 5.039 -1.143 RESID 173 (D): H 7.915 7.915 8.521 -0.606 RESID 174 (E): N 132.684 132.684 128.305 4.379 RESID 174 (E): H 9.461 9.461 8.936 0.525 RESID 175 (D): N 117.313 117.313 120.481 -3.168 RESID 175 (D): HA 4.797 4.797 4.659 0.138 RESID 175 (D): H 8.756 8.756 8.604 0.152 RESID 176 (E): N 116.511 116.511 119.220 -2.709 RESID 176 (E): H 7.154 7.154 8.106 -0.952 RESID 177 (R): N 121.920 121.920 124.908 -2.988 RESID 177 (R): HA 4.625 4.625 4.472 0.153 RESID 177 (R): H 7.555 7.555 8.406 -0.851 RESID 178 (W): N 129.182 129.182 125.615 3.567 RESID 178 (W): HA 5.113 5.113 5.329 -0.216 RESID 178 (W): H 8.788 8.788 8.596 0.192 RESID 179 (T): N 112.874 112.874 115.195 -2.321 RESID 179 (T): HA 5.015 5.015 4.715 0.300 RESID 179 (T): H 8.946 8.946 9.066 -0.120 RESID 180 (D): N 121.969 121.969 122.974 -1.005 RESID 180 (D): HA 4.422 4.422 4.839 -0.417 RESID 180 (D): H 8.478 8.478 8.517 -0.039 RESID 181 (G): N 110.059 110.059 107.955 2.104 RESID 181 (G): H 8.572 8.572 8.200 0.372 RESID 182 (S): N 115.564 115.564 116.111 -0.547 RESID 182 (S): HA 4.599 4.599 4.455 0.144 RESID 182 (S): H 8.173 8.173 8.377 -0.204 RESID 183 (S): N 117.066 117.066 112.962 4.104 RESID 183 (S): H 7.819 7.819 8.053 -0.234 RESID 184 (L): N 121.954 121.954 118.816 3.138 RESID 184 (L): HA 4.362 4.362 4.341 0.021 RESID 184 (L): H 8.104 8.104 7.751 0.353 RESID 185 (G): N 108.989 108.989 105.781 3.208 RESID 185 (G): H 7.954 7.954 7.503 0.451 RESID 186 (I): N 123.084 123.084 121.078 2.006 RESID 186 (I): HA 3.779 3.779 4.328 -0.549 RESID 186 (I): H 8.878 8.878 8.310 0.568 RESID 187 (N): N 126.999 126.999 125.367 1.632 RESID 187 (N): HA 4.396 4.396 4.990 -0.594 RESID 187 (N): H 8.575 8.575 8.665 -0.090 RESID 188 (F): N 129.819 129.819 128.604 1.215 RESID 188 (F): HA 4.591 4.591 4.252 0.339 RESID 188 (F): H 9.365 9.365 8.803 0.562 RESID 189 (L): N 119.292 119.292 120.793 -1.501 RESID 189 (L): HA 3.833 3.833 3.713 0.120 RESID 189 (L): H 8.551 8.551 7.748 0.803 RESID 191 (A): N 120.347 120.347 120.234 0.113 RESID 191 (A): HA 4.297 4.297 3.806 0.491 RESID 191 (A): H 7.973 7.973 7.789 0.184 RESID 192 (A): N 121.365 121.365 120.874 0.491 RESID 192 (A): HA 4.017 4.017 4.146 -0.129 RESID 192 (A): H 9.258 9.258 8.104 1.154 RESID 193 (T): N 117.027 117.027 114.742 2.285 RESID 193 (T): HA 3.825 3.825 3.961 -0.136 RESID 193 (T): H 8.209 8.209 8.408 -0.199 RESID 194 (H): N 120.231 120.231 120.214 0.017 RESID 194 (H): HA 4.233 4.233 4.418 -0.185 RESID 194 (H): H 7.805 7.805 7.694 0.111 RESID 195 (A): N 121.346 121.346 122.216 -0.870 RESID 195 (A): HA 4.180 4.180 3.783 0.397 RESID 195 (A): H 8.693 8.693 7.505 1.188 RESID 196 (L): N 114.951 114.951 114.813 0.138 RESID 196 (L): HA 4.158 4.158 4.286 -0.128 RESID 196 (L): H 8.714 8.714 8.399 0.315 RESID 197 (G): N 107.954 107.954 105.219 2.735 RESID 197 (G): H 7.540 7.540 7.176 0.364 RESID 198 (H): N 121.996 121.996 121.278 0.718 RESID 198 (H): HA 4.809 4.809 4.180 0.629 RESID 198 (H): H 7.205 7.205 7.606 -0.401 RESID 199 (S): N 118.570 118.570 113.452 5.118 RESID 199 (S): HA 4.448 4.448 4.663 -0.215 RESID 199 (S): H 7.886 7.886 8.076 -0.190 RESID 200 (L): N 114.779 114.779 118.207 -3.428 RESID 200 (L): H 7.106 7.106 7.447 -0.341 RESID 201 (G): N 108.350 108.350 104.864 3.486 RESID 201 (G): H 8.213 8.213 7.716 0.497 RESID 202 (M): N 119.623 119.623 120.270 -0.647 RESID 202 (M): HA 4.484 4.484 4.779 -0.295 RESID 202 (M): H 8.189 8.189 8.024 0.165 RESID 203 (G): N 109.770 109.770 109.257 0.513 RESID 203 (G): H 8.413 8.413 8.413 0.000 RESID 204 (H): N 115.793 115.793 118.252 -2.459 RESID 204 (H): HA 5.374 5.374 4.743 0.631 RESID 204 (H): H 8.383 8.383 8.291 0.092 RESID 205 (S): N 115.497 115.497 116.852 -1.355 RESID 205 (S): HA 4.721 4.721 4.854 -0.133 RESID 205 (S): H 7.223 7.223 8.558 -1.335 RESID 206 (S): N 119.268 119.268 115.851 3.417 RESID 206 (S): HA 3.721 3.721 3.921 -0.200 RESID 206 (S): H 8.290 8.290 8.291 -0.001 RESID 207 (D): N 126.656 126.656 121.902 4.754 RESID 207 (D): H 8.541 8.541 7.528 1.013 RESID 209 (N): N 115.911 115.911 113.766 2.145 RESID 209 (N): HA 4.616 4.616 4.601 0.015 RESID 209 (N): H 8.374 8.374 7.984 0.390 RESID 210 (A): N 124.929 124.929 122.609 2.320 RESID 210 (A): HA 4.154 4.154 4.636 -0.482 RESID 210 (A): H 8.182 8.182 7.277 0.905 RESID 211 (V): N 130.383 130.383 120.536 9.847 RESID 211 (V): HA 4.250 4.250 3.972 0.278 RESID 211 (V): H 11.554 11.554 8.807 2.747 RESID 212 (M): N 113.319 113.319 114.874 -1.555 RESID 212 (M): H 7.741 7.741 7.850 -0.109 RESID 213 (Y): N 130.006 130.006 123.792 6.214 RESID 213 (Y): H 7.899 7.899 7.691 0.208 RESID 215 (T): N 104.747 104.747 112.458 -7.711 RESID 215 (T): HA 4.404 4.404 4.321 0.083 RESID 215 (T): H 6.402 6.402 7.359 -0.957 RESID 216 (Y): N 124.699 124.699 123.628 1.071 RESID 216 (Y): H 8.341 8.341 8.251 0.090 RESID 217 (G): N 116.288 116.288 109.765 6.523 RESID 217 (G): H 7.685 7.685 8.645 -0.960 RESID 218 (N): N 119.920 119.920 117.335 2.585 RESID 218 (N): HA 4.620 4.620 4.862 -0.242 RESID 218 (N): H 8.221 8.221 8.491 -0.270 RESID 219 (G): N 109.601 109.601 109.609 -0.008 RESID 219 (G): H 8.072 8.072 7.766 0.306 RESID 220 (D): N 123.006 123.006 118.892 4.114 RESID 220 (D): H 8.280 8.280 8.221 0.059 RESID 222 (Q): N 116.642 116.642 120.162 -3.520 RESID 222 (Q): H 8.215 8.215 8.555 -0.340 RESID 223 (N): N 118.361 118.361 116.944 1.417 RESID 223 (N): H 7.970 7.970 8.293 -0.323 RESID 225 (K): N 122.215 122.215 123.292 -1.077 RESID 225 (K): HA 4.416 4.416 4.572 -0.156 RESID 225 (K): H 7.656 7.656 8.881 -1.225 RESID 226 (L): N 119.165 119.165 121.468 -2.303 RESID 226 (L): HA 4.088 4.088 4.494 -0.406 RESID 226 (L): H 7.984 7.984 8.458 -0.474 RESID 227 (S): N 120.520 120.520 116.883 3.637 RESID 227 (S): HA 4.676 4.676 4.523 0.153 RESID 227 (S): H 9.646 9.646 8.471 1.175 RESID 228 (Q): HA 4.674 4.674 4.231 0.443 RESID 229 (D): HA 4.374 4.374 4.436 -0.062 RESID 229 (D): H 8.113 8.113 8.330 -0.217 RESID 230 (D): N 119.878 119.878 118.449 1.429 RESID 230 (D): HA 4.338 4.338 4.514 -0.176 RESID 230 (D): H 7.397 7.397 8.384 -0.987 RESID 231 (I): N 120.389 120.389 117.579 2.810 RESID 231 (I): HA 3.655 3.655 4.141 -0.486 RESID 231 (I): H 8.100 8.100 7.248 0.852 RESID 232 (K): N 119.084 119.084 121.849 -2.765 RESID 232 (K): HA 4.095 4.095 4.095 0.000 RESID 232 (K): H 8.581 8.581 7.846 0.735 RESID 233 (G): N 106.424 106.424 105.953 0.471 RESID 233 (G): H 8.061 8.061 8.349 -0.288 RESID 234 (I): N 125.166 125.166 122.647 2.519 RESID 234 (I): H 8.517 8.517 7.885 0.632 RESID 235 (Q): N 122.969 122.969 120.676 2.293 RESID 235 (Q): HA 4.381 4.381 4.196 0.185 RESID 235 (Q): H 8.291 8.291 8.749 -0.458 RESID 236 (K): N 123.770 123.770 118.299 5.471 RESID 236 (K): H 8.035 8.035 7.822 0.213 RESID 237 (L): N 116.854 116.854 118.038 -1.184 RESID 237 (L): HA 3.959 3.959 4.156 -0.197 RESID 237 (L): H 6.886 6.886 7.772 -0.886 RESID 238 (Y): N 112.132 112.132 117.095 -4.963 RESID 238 (Y): HA 4.626 4.626 4.542 0.084 RESID 238 (Y): H 7.459 7.459 8.078 -0.619 RESID 239 (G): N 110.898 110.898 105.781 5.117 RESID 239 (G): H 8.442 8.442 8.171 0.271 RESID 240 (K): N 114.400 114.400 118.785 -4.385 RESID 240 (K): HA 4.804 4.804 4.573 0.231 RESID 240 (K): H 7.865 7.865 8.258 -0.393 RESID 241 (R): N 123.851 123.851 121.131 2.720 RESID 241 (R): H 7.760 7.760 8.466 -0.706 RESID 242 (S): N 135.647 135.647 117.595 18.052 RESID 242 (S): H 9.158 9.158 8.682 0.476 N HA C CA CB H RESID 4 (A): 1.493 ----- ----- ----- ----- -0.136 RESID 5 (G): 2.426 ----- ----- ----- ----- 0.352 RESID 6 (G): 1.109 ----- ----- ----- ----- -0.039 RESID 7 (M): -0.446 ----- ----- ----- ----- 0.489 RESID 8 (S): 3.015 -0.159 ----- ----- ----- 0.398 RESID 9 (E): 2.753 0.025 ----- ----- ----- 0.003 RESID 10 (L): 2.280 ----- ----- ----- ----- -0.336 RESID 11 (Q): 2.227 0.025 ----- ----- ----- -0.354 RESID 12 (W): -2.027 ----- ----- ----- ----- 0.673 RESID 13 (E): 1.652 ----- ----- ----- ----- -0.545 RESID 14 (Q): 3.274 0.056 ----- ----- ----- -0.187 RESID 15 (A): 0.765 0.078 ----- ----- ----- 0.913 RESID 16 (Q): -0.681 -0.137 ----- ----- ----- 0.206 RESID 17 (D): 0.803 0.240 ----- ----- ----- -0.108 RESID 18 (Y): 3.954 ----- ----- ----- ----- 0.709 RESID 19 (L): 3.642 1.129 ----- ----- ----- 1.410 RESID 20 (K): 6.274 0.164 ----- ----- ----- 1.401 RESID 21 (R): -0.918 -0.619 ----- ----- ----- 0.457 RESID 22 (F): -3.241 ----- ----- ----- ----- 0.185 RESID 23 (Y): 1.141 ----- ----- ----- ----- -0.109 RESID 24 (L): -4.418 0.106 ----- ----- ----- -0.264 RESID 25 (Y): -1.881 -0.332 ----- ----- ----- 0.151 RESID 26 (D): 3.926 -0.318 ----- ----- ----- 0.213 RESID 28 (E): 2.120 -0.099 ----- ----- ----- 0.326 RESID 29 (T): -0.701 -0.061 ----- ----- ----- 0.179 RESID 30 (K): 1.317 -0.225 ----- ----- ----- 0.635 RESID 32 (A): -1.281 0.305 ----- ----- ----- -0.323 RESID 33 (N): 1.187 0.125 ----- ----- ----- 0.097 RESID 34 (S): 0.214 0.204 ----- ----- ----- 0.381 RESID 35 (L): 2.389 -0.342 ----- ----- ----- -0.424 RESID 36 (E): 0.779 -0.071 ----- ----- ----- 0.759 RESID 37 (A): -0.111 -0.075 ----- ----- ----- -0.275 RESID 38 (K): 1.898 0.024 ----- ----- ----- 0.482 RESID 39 (L): 0.191 -0.232 ----- ----- ----- 0.923 RESID 40 (K): -0.448 0.652 ----- ----- ----- 0.051 RESID 41 (E): 2.185 -0.181 ----- ----- ----- -0.001 RESID 42 (M): 3.761 -0.221 ----- ----- ----- -0.719 RESID 43 (Q): 1.094 -0.213 ----- ----- ----- 0.301 RESID 44 (K): -1.074 -0.067 ----- ----- ----- 0.568 RESID 45 (F): 4.543 -0.396 ----- ----- ----- 0.584 RESID 46 (F): -3.212 0.381 ----- ----- ----- -0.174 RESID 47 (G): 4.311 ----- ----- ----- ----- 0.103 RESID 48 (L): -0.791 ----- ----- ----- ----- 0.608 RESID 49 (P): ----- -0.200 ----- ----- ----- ----- RESID 50 (I): 5.960 ----- ----- ----- ----- 0.552 RESID 51 (T): -1.951 ----- ----- ----- ----- -0.362 RESID 52 (G): -1.794 ----- ----- ----- ----- 0.448 RESID 53 (M): -3.957 -0.576 ----- ----- ----- 0.330 RESID 54 (L): -4.845 -0.909 ----- ----- ----- -0.626 RESID 55 (N): -5.365 -0.180 ----- ----- ----- -1.814 RESID 56 (S): 3.745 0.719 ----- ----- ----- -0.603 RESID 57 (R): 0.632 0.250 ----- ----- ----- -0.323 RESID 58 (V): 0.168 -0.243 ----- ----- ----- -0.100 RESID 59 (I): 0.982 -0.172 ----- ----- ----- 0.204 RESID 60 (E): -1.577 ----- ----- ----- ----- 0.262 RESID 61 (I): 5.695 -0.212 ----- ----- ----- -0.406 RESID 62 (M): 0.862 -0.779 ----- ----- ----- 0.496 RESID 63 (Q): 0.155 0.518 ----- ----- ----- -0.109 RESID 64 (K): -0.509 0.247 ----- ----- ----- -0.122 RESID 66 (R): -8.657 0.042 ----- ----- ----- -0.304 RESID 67 (C): 2.784 0.050 ----- ----- ----- -0.841 RESID 68 (G): 1.166 ----- ----- ----- ----- 1.129 RESID 69 (V): 12.258 -0.134 ----- ----- ----- 2.336 RESID 71 (D): -6.852 0.107 ----- ----- ----- -0.151 RESID 72 (V): -3.432 0.102 ----- ----- ----- -0.645 RESID 73 (A): -0.953 0.002 ----- ----- ----- -0.350 RESID 74 (E): -3.230 -0.450 ----- ----- ----- 0.495 RESID 75 (Y): 2.349 -0.072 ----- ----- ----- -0.672 RESID 76 (S): 3.525 ----- ----- ----- ----- -0.775 RESID 77 (L): 2.007 -0.556 ----- ----- ----- 0.399 RESID 78 (F): -3.945 -0.109 ----- ----- ----- -0.489 RESID 79 (P): ----- 0.027 ----- ----- ----- ----- RESID 80 (N): -2.799 -0.079 ----- ----- ----- -0.114 RESID 81 (S): ----- 0.225 ----- ----- ----- ----- RESID 83 (K): -6.919 -0.457 ----- ----- ----- -0.607 RESID 84 (W): -2.110 -0.721 ----- ----- ----- -1.134 RESID 85 (T): -2.527 0.170 ----- ----- ----- -0.001 RESID 86 (S): 1.355 0.052 ----- ----- ----- -0.026 RESID 87 (K): -3.694 -0.121 ----- ----- ----- -0.463 RESID 88 (V): -0.358 0.052 ----- ----- ----- -0.056 RESID 89 (V): 6.919 -0.215 ----- ----- ----- -0.181 RESID 90 (T): 0.104 0.237 ----- ----- ----- -0.372 RESID 91 (Y): -1.317 -0.043 ----- ----- ----- -0.650 RESID 92 (R): -3.217 -0.258 ----- ----- ----- -0.276 RESID 93 (I): 1.431 0.021 ----- ----- ----- -0.209 RESID 94 (V): 3.247 -0.485 ----- ----- ----- 0.644 RESID 95 (S): -3.044 0.017 ----- ----- ----- -0.375 RESID 96 (Y): -2.233 ----- ----- ----- ----- 0.282 RESID 98 (R): 3.438 0.051 ----- ----- ----- 0.216 RESID 99 (D): 1.641 -0.274 ----- ----- ----- 0.269 RESID 100 (L): 3.159 0.043 ----- ----- ----- -0.415 RESID 102 (H): ----- 0.360 ----- ----- ----- ----- RESID 103 (I): 0.634 0.609 ----- ----- ----- 0.326 RESID 104 (T): 2.861 -0.008 ----- ----- ----- -0.638 RESID 105 (V): 1.203 0.007 ----- ----- ----- 0.467 RESID 106 (D): 0.928 ----- ----- ----- ----- 0.401 RESID 107 (R): 2.461 0.027 ----- ----- ----- 0.162 RESID 108 (L): 1.977 0.163 ----- ----- ----- 1.018 RESID 109 (V): 5.561 -0.276 ----- ----- ----- 0.783 RESID 110 (S): -4.376 -0.007 ----- ----- ----- -0.105 RESID 111 (K): 0.394 -0.159 ----- ----- ----- 0.430 RESID 112 (A): 1.709 -0.124 ----- ----- ----- 0.257 RESID 113 (L): -1.253 0.074 ----- ----- ----- 0.290 RESID 114 (N): -0.335 0.160 ----- ----- ----- 0.566 RESID 115 (M): 1.985 0.011 ----- ----- ----- 0.603 RESID 116 (W): -0.158 -0.003 ----- ----- ----- -0.719 RESID 117 (G): -1.259 ----- ----- ----- ----- 1.195 RESID 118 (K): -1.344 -0.198 ----- ----- ----- 0.416 RESID 119 (E): -4.630 0.535 ----- ----- ----- 0.045 RESID 120 (I): -7.438 0.499 ----- ----- ----- -0.138 RESID 121 (P): ----- 0.186 ----- ----- ----- ----- RESID 122 (L): 0.975 0.315 ----- ----- ----- -0.752 RESID 123 (H): 1.920 -0.200 ----- ----- ----- -0.161 RESID 124 (F): -2.997 0.591 ----- ----- ----- -0.751 RESID 125 (R): -0.262 0.003 ----- ----- ----- -0.553 RESID 126 (K): 4.120 -0.130 ----- ----- ----- -0.059 RESID 127 (V): -1.819 0.406 ----- ----- ----- 0.464 RESID 128 (V): 1.707 -0.144 ----- ----- ----- 0.336 RESID 129 (W): 1.943 -0.126 ----- ----- ----- 0.422 RESID 130 (G): -1.104 ----- ----- ----- ----- -0.622 RESID 131 (T): 1.714 -0.442 ----- ----- ----- 0.000 RESID 132 (A): 0.986 -0.004 ----- ----- ----- -0.386 RESID 133 (D): 1.413 -0.172 ----- ----- ----- -0.142 RESID 134 (I): 4.712 -0.313 ----- ----- ----- 0.499 RESID 135 (M): -0.754 0.262 ----- ----- ----- -1.783 RESID 136 (I): -1.717 0.370 ----- ----- ----- 0.165 RESID 137 (G): -1.439 ----- ----- ----- ----- 0.352 RESID 138 (F): -1.043 -0.220 ----- ----- ----- -0.312 RESID 139 (A): -3.439 -0.043 ----- ----- ----- 0.134 RESID 140 (R): -1.649 0.345 ----- ----- ----- -0.102 RESID 141 (G): -5.350 ----- ----- ----- ----- -0.131 RESID 143 (H): 5.150 ----- ----- ----- ----- 1.531 RESID 145 (D): -3.496 -0.165 ----- ----- ----- -0.865 RESID 146 (S): ----- -0.360 ----- ----- ----- -0.224 RESID 147 (Y): 4.374 0.615 ----- ----- ----- -0.482 RESID 149 (F): -1.004 ----- ----- ----- ----- -0.225 RESID 150 (D): -2.240 0.509 ----- ----- ----- -0.041 RESID 151 (G): 1.056 ----- ----- ----- ----- 0.716 RESID 152 (P): ----- -0.340 ----- ----- ----- ----- RESID 153 (G): 5.553 ----- ----- ----- ----- 2.631 RESID 154 (N): 1.999 -0.154 ----- ----- ----- 0.723 RESID 155 (T): 6.674 1.426 ----- ----- ----- 1.075 RESID 156 (L): 6.355 0.150 ----- ----- ----- 0.391 RESID 157 (A): -5.805 0.306 ----- ----- ----- 0.104 RESID 158 (H): -7.542 0.012 ----- ----- ----- 0.880 RESID 159 (A): -7.228 0.426 ----- ----- ----- -1.635 RESID 160 (F): -4.279 -0.129 ----- ----- ----- -0.693 RESID 161 (A): 0.105 -0.352 ----- ----- ----- -0.557 RESID 162 (P): ----- -0.871 ----- ----- ----- ----- RESID 163 (G): -0.038 ----- ----- ----- ----- -1.292 RESID 165 (G): ----- ----- ----- ----- ----- 1.138 RESID 166 (L): ----- -0.164 ----- ----- ----- ----- RESID 167 (G): -0.589 ----- ----- ----- ----- 0.335 RESID 168 (G): 14.391 ----- ----- ----- ----- -0.538 RESID 169 (D): 1.991 ----- ----- ----- ----- 0.850 RESID 170 (A): -0.390 0.170 ----- ----- ----- -0.543 RESID 171 (H): -2.177 0.699 ----- ----- ----- 0.590 RESID 172 (F): -4.271 ----- ----- ----- ----- -0.816 RESID 173 (D): 1.990 -1.143 ----- ----- ----- -0.606 RESID 174 (E): 4.379 ----- ----- ----- ----- 0.525 RESID 175 (D): -3.168 0.138 ----- ----- ----- 0.152 RESID 176 (E): -2.709 ----- ----- ----- ----- -0.952 RESID 177 (R): -2.988 0.153 ----- ----- ----- -0.851 RESID 178 (W): 3.567 -0.216 ----- ----- ----- 0.192 RESID 179 (T): -2.321 0.300 ----- ----- ----- -0.120 RESID 180 (D): -1.005 -0.417 ----- ----- ----- -0.039 RESID 181 (G): 2.104 ----- ----- ----- ----- 0.372 RESID 182 (S): -0.547 0.144 ----- ----- ----- -0.204 RESID 183 (S): 4.104 ----- ----- ----- ----- -0.234 RESID 184 (L): 3.138 0.021 ----- ----- ----- 0.353 RESID 185 (G): 3.208 ----- ----- ----- ----- 0.451 RESID 186 (I): 2.006 -0.549 ----- ----- ----- 0.568 RESID 187 (N): 1.632 -0.594 ----- ----- ----- -0.090 RESID 188 (F): 1.215 0.339 ----- ----- ----- 0.562 RESID 189 (L): -1.501 0.120 ----- ----- ----- 0.803 RESID 191 (A): 0.113 0.491 ----- ----- ----- 0.184 RESID 192 (A): 0.491 -0.129 ----- ----- ----- 1.154 RESID 193 (T): 2.285 -0.136 ----- ----- ----- -0.199 RESID 194 (H): 0.017 -0.185 ----- ----- ----- 0.111 RESID 195 (A): -0.870 0.397 ----- ----- ----- 1.188 RESID 196 (L): 0.138 -0.128 ----- ----- ----- 0.315 RESID 197 (G): 2.735 ----- ----- ----- ----- 0.364 RESID 198 (H): 0.718 0.629 ----- ----- ----- -0.401 RESID 199 (S): 5.118 -0.215 ----- ----- ----- -0.190 RESID 200 (L): -3.428 ----- ----- ----- ----- -0.341 RESID 201 (G): 3.486 ----- ----- ----- ----- 0.497 RESID 202 (M): -0.647 -0.295 ----- ----- ----- 0.165 RESID 203 (G): 0.513 ----- ----- ----- ----- 0.000 RESID 204 (H): -2.459 0.631 ----- ----- ----- 0.092 RESID 205 (S): -1.355 -0.133 ----- ----- ----- -1.335 RESID 206 (S): 3.417 -0.200 ----- ----- ----- -0.001 RESID 207 (D): 4.754 ----- ----- ----- ----- 1.013 RESID 209 (N): 2.145 0.015 ----- ----- ----- 0.390 RESID 210 (A): 2.320 -0.482 ----- ----- ----- 0.905 RESID 211 (V): 9.847 0.278 ----- ----- ----- 2.747 RESID 212 (M): -1.555 ----- ----- ----- ----- -0.109 RESID 213 (Y): 6.214 ----- ----- ----- ----- 0.208 RESID 215 (T): -7.711 0.083 ----- ----- ----- -0.957 RESID 216 (Y): 1.071 ----- ----- ----- ----- 0.090 RESID 217 (G): 6.523 ----- ----- ----- ----- -0.960 RESID 218 (N): 2.585 -0.242 ----- ----- ----- -0.270 RESID 219 (G): -0.008 ----- ----- ----- ----- 0.306 RESID 220 (D): 4.114 ----- ----- ----- ----- 0.059 RESID 222 (Q): -3.520 ----- ----- ----- ----- -0.340 RESID 223 (N): 1.417 ----- ----- ----- ----- -0.323 RESID 225 (K): -1.077 -0.156 ----- ----- ----- -1.225 RESID 226 (L): -2.303 -0.406 ----- ----- ----- -0.474 RESID 227 (S): 3.637 0.153 ----- ----- ----- 1.175 RESID 228 (Q): ----- 0.443 ----- ----- ----- ----- RESID 229 (D): ----- -0.062 ----- ----- ----- -0.217 RESID 230 (D): 1.429 -0.176 ----- ----- ----- -0.987 RESID 231 (I): 2.810 -0.486 ----- ----- ----- 0.852 RESID 232 (K): -2.765 0.000 ----- ----- ----- 0.735 RESID 233 (G): 0.471 ----- ----- ----- ----- -0.288 RESID 234 (I): 2.519 ----- ----- ----- ----- 0.632 RESID 235 (Q): 2.293 0.185 ----- ----- ----- -0.458 RESID 236 (K): 5.471 ----- ----- ----- ----- 0.213 RESID 237 (L): -1.184 -0.197 ----- ----- ----- -0.886 RESID 238 (Y): -4.963 0.084 ----- ----- ----- -0.619 RESID 239 (G): 5.117 ----- ----- ----- ----- 0.271 RESID 240 (K): -4.385 0.231 ----- ----- ----- -0.393 RESID 241 (R): 2.720 ----- ----- ----- ----- -0.706 RESID 242 (S): 18.052 ----- ----- ----- ----- 0.476 DATA CS_STAT_INFO N RMS: 3.652 ppm Count: 212 Average Difference: -0.567 +/- 3.616 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 205 Average Difference: 0.022 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 215 Average Difference: -0.057 +/- 0.662 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 120.585 1.105 RESID 3 (E): H 8.332 8.332 8.214 0.118 RESID 4 (A): N 124.526 124.526 119.667 4.859 RESID 4 (A): H 8.111 8.111 8.302 -0.191 RESID 5 (G): N 108.229 108.229 103.000 5.229 RESID 5 (G): H 8.286 8.286 7.953 0.333 RESID 6 (G): N 108.867 108.867 108.048 0.819 RESID 6 (G): H 8.239 8.239 7.580 0.659 RESID 7 (M): N 119.984 119.984 119.794 0.190 RESID 7 (M): H 8.044 8.044 7.539 0.505 RESID 8 (S): N 118.771 118.771 115.945 2.826 RESID 8 (S): HA 4.239 4.239 4.436 -0.197 RESID 8 (S): H 8.738 8.738 8.282 0.456 RESID 9 (E): N 122.551 122.551 120.160 2.391 RESID 9 (E): HA 4.252 4.252 4.312 -0.061 RESID 9 (E): H 8.919 8.919 8.952 -0.033 RESID 10 (L): N 120.638 120.638 118.464 2.174 RESID 10 (L): H 8.017 8.017 7.817 0.200 RESID 11 (Q): N 119.889 119.889 118.471 1.418 RESID 11 (Q): HA 4.134 4.134 3.948 0.186 RESID 11 (Q): H 7.807 7.807 7.717 0.090 RESID 12 (W): N 120.951 120.951 121.530 -0.579 RESID 12 (W): H 8.202 8.202 8.099 0.103 RESID 13 (E): N 121.870 121.870 117.972 3.898 RESID 13 (E): H 8.436 8.436 8.275 0.161 RESID 14 (Q): N 120.646 120.646 118.217 2.429 RESID 14 (Q): HA 4.169 4.169 4.185 -0.016 RESID 14 (Q): H 8.159 8.159 7.625 0.534 RESID 15 (A): N 123.216 123.216 123.799 -0.583 RESID 15 (A): HA 4.338 4.338 3.957 0.381 RESID 15 (A): H 8.355 8.355 8.557 -0.202 RESID 16 (Q): N 117.766 117.766 116.721 1.045 RESID 16 (Q): HA 3.705 3.705 3.955 -0.250 RESID 16 (Q): H 8.440 8.440 8.377 0.063 RESID 17 (D): N 120.090 120.090 119.319 0.771 RESID 17 (D): HA 4.463 4.463 4.383 0.080 RESID 17 (D): H 7.899 7.899 7.671 0.228 RESID 18 (Y): N 122.296 122.296 120.547 1.749 RESID 18 (Y): H 8.264 8.264 7.414 0.850 RESID 19 (L): N 117.675 117.675 116.910 0.765 RESID 19 (L): HA 4.125 4.125 3.302 0.823 RESID 19 (L): H 8.687 8.687 7.435 1.252 RESID 20 (K): N 124.620 124.620 118.043 6.577 RESID 20 (K): HA 4.143 4.143 4.085 0.058 RESID 20 (K): H 8.790 8.790 7.303 1.487 RESID 21 (R): N 117.608 117.608 118.730 -1.122 RESID 21 (R): HA 3.697 3.697 3.942 -0.245 RESID 21 (R): H 7.835 7.835 7.076 0.759 RESID 22 (F): N 112.136 112.136 113.738 -1.602 RESID 22 (F): H 8.003 8.003 6.751 1.252 RESID 23 (Y): N 116.244 116.244 117.491 -1.247 RESID 23 (Y): H 7.678 7.678 7.963 -0.285 RESID 24 (L): N 115.582 115.582 117.362 -1.780 RESID 24 (L): HA 4.135 4.135 4.101 0.034 RESID 24 (L): H 7.238 7.238 7.934 -0.696 RESID 25 (Y): N 119.996 119.996 119.523 0.473 RESID 25 (Y): HA 4.405 4.405 4.711 -0.306 RESID 25 (Y): H 7.826 7.826 7.689 0.137 RESID 26 (D): N 129.292 129.292 123.676 5.616 RESID 26 (D): HA 4.461 4.461 4.632 -0.171 RESID 26 (D): H 8.121 8.121 8.048 0.073 RESID 28 (E): N 122.115 122.115 122.087 0.028 RESID 28 (E): HA 4.281 4.281 4.234 0.047 RESID 28 (E): H 8.262 8.262 7.880 0.382 RESID 29 (T): N 114.171 114.171 113.967 0.204 RESID 29 (T): HA 4.222 4.222 4.167 0.055 RESID 29 (T): H 7.496 7.496 7.693 -0.197 RESID 30 (K): N 123.019 123.019 121.934 1.085 RESID 30 (K): HA 4.218 4.218 4.206 0.012 RESID 30 (K): H 8.154 8.154 7.648 0.506 RESID 32 (A): N 126.481 126.481 126.166 0.315 RESID 32 (A): HA 4.250 4.250 4.059 0.191 RESID 32 (A): H 8.424 8.424 8.687 -0.263 RESID 33 (N): N 116.834 116.834 116.095 0.739 RESID 33 (N): HA 4.698 4.698 4.688 0.010 RESID 33 (N): H 8.312 8.312 7.997 0.315 RESID 34 (S): N 116.960 116.960 116.893 0.067 RESID 34 (S): HA 4.522 4.522 4.274 0.248 RESID 34 (S): H 8.112 8.112 7.732 0.380 RESID 35 (L): N 125.335 125.335 122.979 2.356 RESID 35 (L): HA 3.551 3.551 4.079 -0.528 RESID 35 (L): H 8.324 8.324 8.674 -0.350 RESID 36 (E): N 119.302 119.302 119.223 0.079 RESID 36 (E): HA 3.943 3.943 3.853 0.090 RESID 36 (E): H 8.239 8.239 7.841 0.398 RESID 37 (A): N 120.683 120.683 119.411 1.272 RESID 37 (A): HA 4.047 4.047 4.326 -0.279 RESID 37 (A): H 7.898 7.898 7.599 0.299 RESID 38 (K): N 119.470 119.470 119.997 -0.527 RESID 38 (K): HA 4.333 4.333 4.147 0.186 RESID 38 (K): H 8.217 8.217 7.788 0.429 RESID 39 (L): N 122.664 122.664 118.661 4.003 RESID 39 (L): HA 3.914 3.914 4.137 -0.223 RESID 39 (L): H 8.658 8.658 8.666 -0.008 RESID 40 (K): N 118.301 118.301 118.897 -0.596 RESID 40 (K): HA 4.673 4.673 3.989 0.684 RESID 40 (K): H 8.221 8.221 7.658 0.563 RESID 41 (E): N 121.462 121.462 119.373 2.089 RESID 41 (E): HA 4.068 4.068 4.188 -0.120 RESID 41 (E): H 7.736 7.736 7.805 -0.069 RESID 42 (M): N 123.761 123.761 119.274 4.487 RESID 42 (M): HA 4.046 4.046 4.367 -0.321 RESID 42 (M): H 7.672 7.672 7.698 -0.026 RESID 43 (Q): N 120.035 120.035 118.051 1.984 RESID 43 (Q): HA 3.796 3.796 4.083 -0.287 RESID 43 (Q): H 8.904 8.904 7.898 1.006 RESID 44 (K): N 119.131 119.131 119.775 -0.644 RESID 44 (K): HA 4.052 4.052 4.298 -0.246 RESID 44 (K): H 8.511 8.511 7.785 0.726 RESID 45 (F): N 123.544 123.544 120.173 3.371 RESID 45 (F): HA 3.850 3.850 4.409 -0.559 RESID 45 (F): H 8.438 8.438 7.847 0.591 RESID 46 (F): N 112.789 112.789 118.084 -5.295 RESID 46 (F): HA 4.582 4.582 4.212 0.370 RESID 46 (F): H 8.273 8.273 8.097 0.176 RESID 47 (G): N 110.408 110.408 105.946 4.462 RESID 47 (G): H 7.922 7.922 7.702 0.220 RESID 48 (L): N 121.853 121.853 123.716 -1.863 RESID 48 (L): H 8.747 8.747 7.809 0.938 RESID 49 (P): HA 4.201 4.201 4.317 -0.116 RESID 50 (I): N 127.000 127.000 120.247 6.753 RESID 50 (I): H 8.529 8.529 7.687 0.842 RESID 51 (T): N 116.519 116.519 118.056 -1.537 RESID 51 (T): H 7.980 7.980 8.343 -0.363 RESID 52 (G): N 112.725 112.725 114.974 -2.249 RESID 52 (G): H 9.483 9.483 9.183 0.300 RESID 53 (M): N 116.735 116.735 120.610 -3.875 RESID 53 (M): HA 4.044 4.044 4.675 -0.631 RESID 53 (M): H 7.969 7.969 8.130 -0.161 RESID 54 (L): N 122.602 122.602 128.156 -5.554 RESID 54 (L): HA 3.706 3.706 4.471 -0.765 RESID 54 (L): H 7.926 7.926 8.306 -0.380 RESID 55 (N): N 115.755 115.755 120.904 -5.149 RESID 55 (N): HA 4.740 4.740 5.033 -0.293 RESID 55 (N): H 6.555 6.555 8.231 -1.676 RESID 56 (S): N 121.450 121.450 121.527 -0.077 RESID 56 (S): HA 4.662 4.662 3.965 0.697 RESID 56 (S): H 8.205 8.205 9.050 -0.845 RESID 57 (R): N 123.219 123.219 122.463 0.756 RESID 57 (R): HA 4.206 4.206 4.034 0.172 RESID 57 (R): H 7.883 7.883 7.757 0.126 RESID 58 (V): N 118.843 118.843 118.349 0.494 RESID 58 (V): HA 3.300 3.300 3.695 -0.395 RESID 58 (V): H 7.594 7.594 8.268 -0.674 RESID 59 (I): N 119.212 119.212 119.314 -0.102 RESID 59 (I): HA 3.469 3.469 3.399 0.070 RESID 59 (I): H 7.326 7.326 7.321 0.005 RESID 60 (E): N 119.544 119.544 120.643 -1.099 RESID 60 (E): H 7.880 7.880 7.837 0.043 RESID 61 (I): N 118.812 118.812 112.721 6.091 RESID 61 (I): HA 3.442 3.442 3.861 -0.419 RESID 61 (I): H 7.217 7.217 7.266 -0.049 RESID 62 (M): N 120.202 120.202 119.787 0.415 RESID 62 (M): HA 3.419 3.419 4.128 -0.709 RESID 62 (M): H 7.820 7.820 7.471 0.348 RESID 63 (Q): N 116.274 116.274 115.828 0.446 RESID 63 (Q): HA 4.241 4.241 4.495 -0.254 RESID 63 (Q): H 7.442 7.442 7.857 -0.415 RESID 64 (K): N 121.450 121.450 121.286 0.164 RESID 64 (K): HA 4.499 4.499 4.427 0.072 RESID 64 (K): H 7.474 7.474 7.419 0.055 RESID 66 (R): N 113.173 113.173 120.104 -6.931 RESID 66 (R): HA 4.439 4.439 4.334 0.105 RESID 66 (R): H 8.151 8.151 8.359 -0.208 RESID 67 (C): N 121.794 121.794 119.308 2.486 RESID 67 (C): HA 4.420 4.420 4.804 -0.384 RESID 67 (C): H 7.709 7.709 8.226 -0.517 RESID 68 (G): N 116.255 116.255 111.164 5.091 RESID 68 (G): H 9.707 9.707 8.585 1.122 RESID 69 (V): N 126.541 126.541 114.052 12.489 RESID 69 (V): HA 3.807 3.807 4.111 -0.304 RESID 69 (V): H 9.118 9.118 6.811 2.307 RESID 71 (D): N 119.114 119.114 126.011 -6.897 RESID 71 (D): HA 4.483 4.483 4.633 -0.150 RESID 71 (D): H 8.067 8.067 8.456 -0.389 RESID 72 (V): N 112.988 112.988 117.637 -4.649 RESID 72 (V): HA 4.281 4.281 4.297 -0.016 RESID 72 (V): H 6.438 6.438 7.218 -0.780 RESID 73 (A): N 125.902 125.902 125.466 0.436 RESID 73 (A): HA 4.267 4.267 4.446 -0.179 RESID 73 (A): H 8.171 8.171 8.585 -0.414 RESID 74 (E): N 120.835 120.835 124.396 -3.561 RESID 74 (E): HA 4.083 4.083 4.632 -0.549 RESID 74 (E): H 8.385 8.385 7.838 0.547 RESID 75 (Y): N 121.820 121.820 119.672 2.148 RESID 75 (Y): HA 4.394 4.394 4.277 0.117 RESID 75 (Y): H 8.102 8.102 8.819 -0.717 RESID 76 (S): N 117.881 117.881 115.718 2.163 RESID 76 (S): H 7.718 7.718 8.449 -0.731 RESID 77 (L): N 123.835 123.835 121.729 2.106 RESID 77 (L): HA 4.092 4.092 4.502 -0.410 RESID 77 (L): H 8.033 8.033 7.697 0.336 RESID 78 (F): N 118.893 118.893 119.453 -0.560 RESID 78 (F): HA 4.845 4.845 5.078 -0.233 RESID 78 (F): H 7.822 7.822 7.263 0.559 RESID 79 (P): HA 4.331 4.331 4.441 -0.110 RESID 80 (N): N 118.184 118.184 122.634 -4.450 RESID 80 (N): HA 4.680 4.680 4.846 -0.166 RESID 80 (N): H 8.106 8.106 8.152 -0.046 RESID 81 (S): HA 4.636 4.636 4.950 -0.314 RESID 83 (K): N 114.696 114.696 119.025 -4.329 RESID 83 (K): HA 4.223 4.223 4.581 -0.358 RESID 83 (K): H 7.361 7.361 8.127 -0.766 RESID 84 (W): N 122.459 122.459 122.593 -0.134 RESID 84 (W): HA 4.003 4.003 4.845 -0.842 RESID 84 (W): H 8.020 8.020 9.180 -1.160 RESID 85 (T): N 113.482 113.482 118.562 -5.080 RESID 85 (T): HA 4.586 4.586 4.287 0.299 RESID 85 (T): H 8.833 8.833 8.382 0.451 RESID 86 (S): N 117.316 117.316 116.867 0.449 RESID 86 (S): HA 4.665 4.665 4.736 -0.071 RESID 86 (S): H 7.724 7.724 7.847 -0.123 RESID 87 (K): N 120.411 120.411 125.556 -5.145 RESID 87 (K): HA 4.139 4.139 4.031 0.108 RESID 87 (K): H 8.312 8.312 8.655 -0.343 RESID 88 (V): N 117.674 117.674 119.063 -1.389 RESID 88 (V): HA 4.651 4.651 4.577 0.074 RESID 88 (V): H 7.425 7.425 7.124 0.301 RESID 89 (V): N 131.493 131.493 128.720 2.773 RESID 89 (V): HA 4.141 4.141 4.525 -0.384 RESID 89 (V): H 8.574 8.574 9.101 -0.527 RESID 90 (T): N 118.245 118.245 118.405 -0.160 RESID 90 (T): HA 5.627 5.627 5.567 0.060 RESID 90 (T): H 9.021 9.021 8.786 0.235 RESID 91 (Y): N 118.267 118.267 119.852 -1.585 RESID 91 (Y): HA 5.674 5.674 5.705 -0.031 RESID 91 (Y): H 8.555 8.555 8.792 -0.237 RESID 92 (R): N 120.260 120.260 123.399 -3.139 RESID 92 (R): HA 4.646 4.646 5.122 -0.476 RESID 92 (R): H 8.513 8.513 9.200 -0.687 RESID 93 (I): N 128.361 128.361 126.833 1.528 RESID 93 (I): HA 4.619 4.619 4.467 0.152 RESID 93 (I): H 8.878 8.878 8.933 -0.055 RESID 94 (V): N 126.374 126.374 128.243 -1.869 RESID 94 (V): HA 4.000 4.000 4.112 -0.112 RESID 94 (V): H 9.492 9.492 9.088 0.404 RESID 95 (S): N 113.303 113.303 113.168 0.135 RESID 95 (S): HA 4.705 4.705 4.791 -0.086 RESID 95 (S): H 7.431 7.431 7.660 -0.229 RESID 96 (Y): N 117.054 117.054 119.830 -2.776 RESID 96 (Y): H 8.255 8.255 8.194 0.061 RESID 98 (R): N 128.445 128.445 124.006 4.439 RESID 98 (R): HA 4.338 4.338 3.855 0.483 RESID 98 (R): H 8.964 8.964 8.477 0.487 RESID 99 (D): N 120.412 120.412 120.353 0.059 RESID 99 (D): HA 4.335 4.335 4.518 -0.183 RESID 99 (D): H 8.695 8.695 8.457 0.238 RESID 100 (L): N 116.851 116.851 117.778 -0.927 RESID 100 (L): HA 4.933 4.933 4.805 0.128 RESID 100 (L): H 6.902 6.902 7.679 -0.777 RESID 102 (H): HA 4.167 4.167 3.908 0.259 RESID 103 (I): N 115.469 115.469 113.788 1.681 RESID 103 (I): HA 4.173 4.173 3.746 0.427 RESID 103 (I): H 8.296 8.296 8.018 0.278 RESID 104 (T): N 119.413 119.413 113.093 6.320 RESID 104 (T): HA 4.019 4.019 4.061 -0.042 RESID 104 (T): H 6.915 6.915 8.193 -1.278 RESID 105 (V): N 123.232 123.232 120.156 3.076 RESID 105 (V): HA 3.414 3.414 3.556 -0.142 RESID 105 (V): H 7.379 7.379 7.112 0.267 RESID 106 (D): N 120.160 120.160 118.758 1.402 RESID 106 (D): H 8.615 8.615 8.093 0.522 RESID 107 (R): N 121.041 121.041 118.278 2.763 RESID 107 (R): HA 4.090 4.090 4.051 0.039 RESID 107 (R): H 8.372 8.372 7.508 0.864 RESID 108 (L): N 121.644 121.644 119.834 1.810 RESID 108 (L): HA 4.253 4.253 4.226 0.027 RESID 108 (L): H 8.768 8.768 7.583 1.185 RESID 109 (V): N 120.347 120.347 116.778 3.569 RESID 109 (V): HA 3.371 3.371 3.506 -0.135 RESID 109 (V): H 8.762 8.762 8.453 0.309 RESID 110 (S): N 112.949 112.949 117.108 -4.159 RESID 110 (S): HA 4.270 4.270 4.045 0.225 RESID 110 (S): H 7.605 7.605 7.619 -0.014 RESID 111 (K): N 122.434 122.434 121.805 0.629 RESID 111 (K): HA 4.042 4.042 3.950 0.092 RESID 111 (K): H 8.146 8.146 8.062 0.084 RESID 112 (A): N 124.099 124.099 122.501 1.598 RESID 112 (A): HA 4.077 4.077 3.971 0.106 RESID 112 (A): H 8.270 8.270 7.551 0.719 RESID 113 (L): N 116.251 116.251 116.752 -0.501 RESID 113 (L): HA 3.722 3.722 3.870 -0.148 RESID 113 (L): H 8.019 8.019 7.554 0.465 RESID 114 (N): N 116.659 116.659 118.010 -1.351 RESID 114 (N): HA 4.529 4.529 4.356 0.173 RESID 114 (N): H 8.197 8.197 8.154 0.043 RESID 115 (M): N 122.118 122.118 118.850 3.268 RESID 115 (M): HA 4.013 4.013 3.944 0.069 RESID 115 (M): H 7.918 7.918 7.534 0.384 RESID 116 (W): N 117.117 117.117 116.002 1.115 RESID 116 (W): HA 4.510 4.510 4.788 -0.278 RESID 116 (W): H 6.773 6.773 7.178 -0.405 RESID 117 (G): N 104.656 104.656 108.166 -3.510 RESID 117 (G): H 9.305 9.305 8.401 0.904 RESID 118 (K): N 118.567 118.567 119.106 -0.539 RESID 118 (K): HA 4.177 4.177 4.247 -0.070 RESID 118 (K): H 7.947 7.947 7.791 0.156 RESID 119 (E): N 113.899 113.899 118.376 -4.477 RESID 119 (E): HA 4.808 4.808 4.409 0.399 RESID 119 (E): H 7.773 7.773 7.720 0.053 RESID 120 (I): N 111.215 111.215 120.403 -9.188 RESID 120 (I): HA 5.321 5.321 4.916 0.405 RESID 120 (I): H 7.528 7.528 7.863 -0.335 RESID 121 (P): HA 4.621 4.621 4.304 0.317 RESID 122 (L): N 121.481 121.481 122.603 -1.122 RESID 122 (L): HA 4.292 4.292 4.075 0.217 RESID 122 (L): H 6.815 6.815 7.673 -0.858 RESID 123 (H): N 120.769 120.769 121.857 -1.088 RESID 123 (H): HA 4.592 4.592 4.823 -0.231 RESID 123 (H): H 7.709 7.709 8.328 -0.619 RESID 124 (F): N 120.530 120.530 124.522 -3.992 RESID 124 (F): HA 5.812 5.812 5.306 0.506 RESID 124 (F): H 8.306 8.306 9.071 -0.765 RESID 125 (R): N 123.891 123.891 125.068 -1.177 RESID 125 (R): HA 4.653 4.653 4.714 -0.061 RESID 125 (R): H 8.408 8.408 9.231 -0.823 RESID 126 (K): N 130.178 130.178 126.992 3.186 RESID 126 (K): HA 3.361 3.361 4.156 -0.795 RESID 126 (K): H 8.468 8.468 8.287 0.181 RESID 127 (V): N 125.180 125.180 126.602 -1.422 RESID 127 (V): HA 4.508 4.508 4.122 0.386 RESID 127 (V): H 8.679 8.679 8.682 -0.003 RESID 128 (V): N 117.584 117.584 118.941 -1.357 RESID 128 (V): HA 4.286 4.286 4.401 -0.115 RESID 128 (V): H 8.469 8.469 8.349 0.120 RESID 129 (W): N 119.805 119.805 117.199 2.606 RESID 129 (W): HA 4.686 4.686 4.809 -0.123 RESID 129 (W): H 7.447 7.447 7.353 0.094 RESID 130 (G): N 109.844 109.844 111.347 -1.503 RESID 130 (G): H 8.072 8.072 8.398 -0.326 RESID 131 (T): N 116.125 116.125 111.127 4.998 RESID 131 (T): HA 4.123 4.123 4.457 -0.334 RESID 131 (T): H 8.196 8.196 8.249 -0.053 RESID 132 (A): N 129.613 129.613 127.322 2.291 RESID 132 (A): HA 4.511 4.511 4.461 0.050 RESID 132 (A): H 7.919 7.919 8.031 -0.112 RESID 133 (D): N 123.004 123.004 122.379 0.625 RESID 133 (D): HA 4.442 4.442 4.701 -0.259 RESID 133 (D): H 8.248 8.248 8.513 -0.265 RESID 134 (I): N 125.478 125.478 119.907 5.571 RESID 134 (I): HA 4.093 4.093 4.614 -0.521 RESID 134 (I): H 8.804 8.804 8.071 0.733 RESID 135 (M): N 127.471 127.471 126.641 0.830 RESID 135 (M): HA 5.194 5.194 5.335 -0.141 RESID 135 (M): H 7.437 7.437 9.502 -2.065 RESID 136 (I): N 125.040 125.040 124.337 0.703 RESID 136 (I): HA 5.577 5.577 5.210 0.367 RESID 136 (I): H 9.085 9.085 8.811 0.274 RESID 137 (G): N 112.059 112.059 114.093 -2.034 RESID 137 (G): H 8.568 8.568 8.433 0.135 RESID 138 (F): N 119.447 119.447 122.245 -2.798 RESID 138 (F): HA 5.454 5.454 5.429 0.025 RESID 138 (F): H 7.861 7.861 8.713 -0.852 RESID 139 (A): N 123.657 123.657 126.512 -2.855 RESID 139 (A): HA 4.735 4.735 4.742 -0.007 RESID 139 (A): H 8.939 8.939 8.694 0.245 RESID 140 (R): N 118.688 118.688 118.960 -0.272 RESID 140 (R): HA 5.074 5.074 4.661 0.413 RESID 140 (R): H 8.563 8.563 8.603 -0.040 RESID 141 (G): N 108.964 108.964 108.621 0.343 RESID 141 (G): H 9.018 9.018 9.275 -0.257 RESID 143 (H): N 120.218 120.218 116.271 3.947 RESID 143 (H): H 8.998 8.998 8.248 0.750 RESID 145 (D): N 117.684 117.684 121.557 -3.873 RESID 145 (D): HA 4.700 4.700 4.796 -0.096 RESID 145 (D): H 7.088 7.088 8.101 -1.013 RESID 146 (S): HA 4.140 4.140 4.283 -0.143 RESID 146 (S): H 8.220 8.220 8.458 -0.238 RESID 147 (Y): N 120.867 120.867 115.652 5.215 RESID 147 (Y): HA 4.788 4.788 4.263 0.525 RESID 147 (Y): H 7.459 7.459 8.114 -0.655 RESID 149 (F): N 120.630 120.630 120.033 0.597 RESID 149 (F): H 8.018 8.018 8.094 -0.076 RESID 150 (D): N 115.626 115.626 118.382 -2.756 RESID 150 (D): HA 4.843 4.843 4.185 0.658 RESID 150 (D): H 7.543 7.543 7.941 -0.398 RESID 151 (G): N 110.700 110.700 108.874 1.826 RESID 151 (G): H 9.074 9.074 8.422 0.652 RESID 152 (P): HA 4.026 4.026 4.312 -0.286 RESID 153 (G): N 118.786 118.786 111.738 7.048 RESID 153 (G): H 11.385 11.385 8.588 2.797 RESID 154 (N): N 120.613 120.613 118.909 1.704 RESID 154 (N): HA 4.198 4.198 4.216 -0.018 RESID 154 (N): H 9.225 9.225 8.404 0.821 RESID 155 (T): N 118.700 118.700 115.436 3.264 RESID 155 (T): HA 5.542 5.542 4.343 1.199 RESID 155 (T): H 9.519 9.519 8.323 1.196 RESID 156 (L): N 122.765 122.765 118.398 4.367 RESID 156 (L): HA 4.942 4.942 4.949 -0.007 RESID 156 (L): H 8.500 8.500 8.153 0.347 RESID 157 (A): N 115.545 115.545 120.547 -5.002 RESID 157 (A): HA 5.007 5.007 4.763 0.244 RESID 157 (A): H 7.545 7.545 7.514 0.031 RESID 158 (H): N 111.868 111.868 118.080 -6.212 RESID 158 (H): HA 4.617 4.617 4.689 -0.072 RESID 158 (H): H 8.774 8.774 8.120 0.654 RESID 159 (A): N 118.565 118.565 123.701 -5.136 RESID 159 (A): HA 4.657 4.657 4.561 0.096 RESID 159 (A): H 6.114 6.114 8.120 -2.006 RESID 160 (F): N 118.042 118.042 121.506 -3.464 RESID 160 (F): HA 4.481 4.481 4.856 -0.375 RESID 160 (F): H 7.897 7.897 8.897 -1.000 RESID 161 (A): N 123.548 123.548 123.967 -0.419 RESID 161 (A): HA 4.483 4.483 4.558 -0.075 RESID 161 (A): H 8.089 8.089 8.656 -0.567 RESID 162 (P): HA 2.871 2.871 4.082 -1.211 RESID 163 (G): N 107.255 107.255 110.534 -3.279 RESID 163 (G): H 5.992 5.992 7.399 -1.407 RESID 165 (G): H 9.149 9.149 7.751 1.398 RESID 166 (L): HA 4.153 4.153 4.175 -0.022 RESID 167 (G): N 103.338 103.338 104.267 -0.929 RESID 167 (G): H 7.774 7.774 7.700 0.074 RESID 168 (G): N 121.031 121.031 107.893 13.138 RESID 168 (G): H 7.685 7.685 8.334 -0.649 RESID 169 (D): N 123.703 123.703 121.026 2.677 RESID 169 (D): H 8.578 8.578 7.765 0.813 RESID 170 (A): N 119.569 119.569 121.277 -1.708 RESID 170 (A): HA 4.704 4.704 4.981 -0.277 RESID 170 (A): H 8.371 8.371 8.561 -0.190 RESID 171 (H): N 120.286 120.286 117.532 2.754 RESID 171 (H): HA 5.730 5.730 5.293 0.437 RESID 171 (H): H 8.513 8.513 7.777 0.736 RESID 172 (F): N 120.919 120.919 120.258 0.661 RESID 172 (F): H 8.457 8.457 9.176 -0.719 RESID 173 (D): N 123.993 123.993 122.115 1.878 RESID 173 (D): HA 3.896 3.896 4.848 -0.952 RESID 173 (D): H 7.915 7.915 8.503 -0.588 RESID 174 (E): N 132.684 132.684 127.824 4.860 RESID 174 (E): H 9.461 9.461 8.665 0.796 RESID 175 (D): N 117.313 117.313 117.744 -0.431 RESID 175 (D): HA 4.797 4.797 4.690 0.107 RESID 175 (D): H 8.756 8.756 8.266 0.490 RESID 176 (E): N 116.511 116.511 119.723 -3.212 RESID 176 (E): H 7.154 7.154 7.714 -0.560 RESID 177 (R): N 121.920 121.920 124.438 -2.518 RESID 177 (R): HA 4.625 4.625 4.463 0.162 RESID 177 (R): H 7.555 7.555 8.201 -0.646 RESID 178 (W): N 129.182 129.182 125.581 3.601 RESID 178 (W): HA 5.113 5.113 5.445 -0.332 RESID 178 (W): H 8.788 8.788 8.782 0.006 RESID 179 (T): N 112.874 112.874 113.310 -0.436 RESID 179 (T): HA 5.015 5.015 4.760 0.255 RESID 179 (T): H 8.946 8.946 9.183 -0.237 RESID 180 (D): N 121.969 121.969 122.152 -0.183 RESID 180 (D): HA 4.422 4.422 4.850 -0.428 RESID 180 (D): H 8.478 8.478 8.767 -0.289 RESID 181 (G): N 110.059 110.059 106.972 3.087 RESID 181 (G): H 8.572 8.572 8.298 0.274 RESID 182 (S): N 115.564 115.564 117.286 -1.722 RESID 182 (S): HA 4.599 4.599 4.604 -0.005 RESID 182 (S): H 8.173 8.173 8.062 0.111 RESID 183 (S): N 117.066 117.066 114.266 2.800 RESID 183 (S): H 7.819 7.819 8.122 -0.303 RESID 184 (L): N 121.954 121.954 118.905 3.049 RESID 184 (L): HA 4.362 4.362 4.719 -0.357 RESID 184 (L): H 8.104 8.104 7.478 0.626 RESID 185 (G): N 108.989 108.989 105.885 3.104 RESID 185 (G): H 7.954 7.954 7.418 0.536 RESID 186 (I): N 123.084 123.084 119.466 3.618 RESID 186 (I): HA 3.779 3.779 4.223 -0.444 RESID 186 (I): H 8.878 8.878 8.135 0.743 RESID 187 (N): N 126.999 126.999 125.238 1.761 RESID 187 (N): HA 4.396 4.396 4.874 -0.478 RESID 187 (N): H 8.575 8.575 9.007 -0.432 RESID 188 (F): N 129.819 129.819 128.693 1.126 RESID 188 (F): HA 4.591 4.591 4.425 0.166 RESID 188 (F): H 9.365 9.365 9.539 -0.174 RESID 189 (L): N 119.292 119.292 122.103 -2.811 RESID 189 (L): HA 3.833 3.833 3.742 0.091 RESID 189 (L): H 8.551 8.551 7.872 0.679 RESID 191 (A): N 120.347 120.347 123.294 -2.947 RESID 191 (A): HA 4.297 4.297 4.000 0.297 RESID 191 (A): H 7.973 7.973 7.779 0.194 RESID 192 (A): N 121.365 121.365 119.991 1.374 RESID 192 (A): HA 4.017 4.017 4.161 -0.144 RESID 192 (A): H 9.258 9.258 8.210 1.048 RESID 193 (T): N 117.027 117.027 114.305 2.722 RESID 193 (T): HA 3.825 3.825 4.215 -0.390 RESID 193 (T): H 8.209 8.209 8.241 -0.032 RESID 194 (H): N 120.231 120.231 121.290 -1.059 RESID 194 (H): HA 4.233 4.233 4.493 -0.260 RESID 194 (H): H 7.805 7.805 7.756 0.049 RESID 195 (A): N 121.346 121.346 123.401 -2.055 RESID 195 (A): HA 4.180 4.180 4.074 0.106 RESID 195 (A): H 8.693 8.693 7.799 0.894 RESID 196 (L): N 114.951 114.951 116.265 -1.314 RESID 196 (L): HA 4.158 4.158 4.203 -0.045 RESID 196 (L): H 8.714 8.714 7.795 0.919 RESID 197 (G): N 107.954 107.954 105.664 2.290 RESID 197 (G): H 7.540 7.540 7.744 -0.204 RESID 198 (H): N 121.996 121.996 120.655 1.341 RESID 198 (H): HA 4.809 4.809 5.023 -0.214 RESID 198 (H): H 7.205 7.205 7.620 -0.415 RESID 199 (S): N 118.570 118.570 116.629 1.941 RESID 199 (S): HA 4.448 4.448 4.640 -0.192 RESID 199 (S): H 7.886 7.886 7.959 -0.073 RESID 200 (L): N 114.779 114.779 119.300 -4.521 RESID 200 (L): H 7.106 7.106 7.458 -0.352 RESID 201 (G): N 108.350 108.350 105.378 2.972 RESID 201 (G): H 8.213 8.213 8.026 0.187 RESID 202 (M): N 119.623 119.623 119.686 -0.063 RESID 202 (M): HA 4.484 4.484 4.702 -0.218 RESID 202 (M): H 8.189 8.189 8.017 0.172 RESID 203 (G): N 109.770 109.770 107.898 1.872 RESID 203 (G): H 8.413 8.413 8.291 0.122 RESID 204 (H): N 115.793 115.793 117.358 -1.565 RESID 204 (H): HA 5.374 5.374 4.909 0.465 RESID 204 (H): H 8.383 8.383 8.332 0.051 RESID 205 (S): N 115.497 115.497 114.911 0.586 RESID 205 (S): HA 4.721 4.721 4.766 -0.045 RESID 205 (S): H 7.223 7.223 8.626 -1.403 RESID 206 (S): N 119.268 119.268 119.220 0.048 RESID 206 (S): HA 3.721 3.721 4.620 -0.899 RESID 206 (S): H 8.290 8.290 8.689 -0.399 RESID 207 (D): N 126.656 126.656 124.283 2.373 RESID 207 (D): H 8.541 8.541 7.679 0.862 RESID 209 (N): N 115.911 115.911 115.467 0.444 RESID 209 (N): HA 4.616 4.616 4.216 0.400 RESID 209 (N): H 8.374 8.374 7.816 0.558 RESID 210 (A): N 124.929 124.929 122.255 2.674 RESID 210 (A): HA 4.154 4.154 4.405 -0.251 RESID 210 (A): H 8.182 8.182 7.476 0.706 RESID 211 (V): N 130.383 130.383 122.365 8.018 RESID 211 (V): HA 4.250 4.250 3.721 0.529 RESID 211 (V): H 11.554 11.554 8.601 2.953 RESID 212 (M): N 113.319 113.319 115.486 -2.167 RESID 212 (M): H 7.741 7.741 8.079 -0.338 RESID 213 (Y): N 130.006 130.006 123.108 6.898 RESID 213 (Y): H 7.899 7.899 7.682 0.217 RESID 215 (T): N 104.747 104.747 110.548 -5.801 RESID 215 (T): HA 4.404 4.404 4.090 0.314 RESID 215 (T): H 6.402 6.402 7.813 -1.411 RESID 216 (Y): N 124.699 124.699 122.278 2.421 RESID 216 (Y): H 8.341 8.341 8.174 0.167 RESID 217 (G): N 116.288 116.288 107.800 8.488 RESID 217 (G): H 7.685 7.685 7.708 -0.023 RESID 218 (N): N 119.920 119.920 115.204 4.716 RESID 218 (N): HA 4.620 4.620 4.862 -0.242 RESID 218 (N): H 8.221 8.221 8.583 -0.362 RESID 219 (G): N 109.601 109.601 107.101 2.500 RESID 219 (G): H 8.072 8.072 7.642 0.430 RESID 220 (D): N 123.006 123.006 120.339 2.667 RESID 220 (D): H 8.280 8.280 8.244 0.036 RESID 222 (Q): N 116.642 116.642 120.810 -4.168 RESID 222 (Q): H 8.215 8.215 8.411 -0.196 RESID 223 (N): N 118.361 118.361 117.442 0.919 RESID 223 (N): H 7.970 7.970 8.021 -0.051 RESID 225 (K): N 122.215 122.215 124.196 -1.981 RESID 225 (K): HA 4.416 4.416 4.293 0.123 RESID 225 (K): H 7.656 7.656 7.340 0.316 RESID 226 (L): N 119.165 119.165 120.031 -0.866 RESID 226 (L): HA 4.088 4.088 4.495 -0.407 RESID 226 (L): H 7.984 7.984 8.111 -0.127 RESID 227 (S): N 120.520 120.520 115.734 4.786 RESID 227 (S): HA 4.676 4.676 4.510 0.166 RESID 227 (S): H 9.646 9.646 8.418 1.228 RESID 228 (Q): HA 4.674 4.674 4.307 0.367 RESID 229 (D): HA 4.374 4.374 4.429 -0.055 RESID 229 (D): H 8.113 8.113 8.316 -0.203 RESID 230 (D): N 119.878 119.878 120.538 -0.660 RESID 230 (D): HA 4.338 4.338 4.511 -0.173 RESID 230 (D): H 7.397 7.397 7.849 -0.452 RESID 231 (I): N 120.389 120.389 118.985 1.404 RESID 231 (I): HA 3.655 3.655 3.712 -0.057 RESID 231 (I): H 8.100 8.100 7.706 0.394 RESID 232 (K): N 119.084 119.084 120.491 -1.407 RESID 232 (K): HA 4.095 4.095 4.029 0.066 RESID 232 (K): H 8.581 8.581 7.507 1.074 RESID 233 (G): N 106.424 106.424 107.018 -0.594 RESID 233 (G): H 8.061 8.061 7.913 0.148 RESID 234 (I): N 125.166 125.166 120.271 4.895 RESID 234 (I): H 8.517 8.517 7.341 1.176 RESID 235 (Q): N 122.969 122.969 119.275 3.694 RESID 235 (Q): HA 4.381 4.381 4.108 0.273 RESID 235 (Q): H 8.291 8.291 8.313 -0.022 RESID 236 (K): N 123.770 123.770 116.576 7.194 RESID 236 (K): H 8.035 8.035 7.599 0.436 RESID 237 (L): N 116.854 116.854 118.939 -2.085 RESID 237 (L): HA 3.959 3.959 3.952 0.007 RESID 237 (L): H 6.886 6.886 7.367 -0.481 RESID 238 (Y): N 112.132 112.132 113.510 -1.378 RESID 238 (Y): HA 4.626 4.626 4.720 -0.094 RESID 238 (Y): H 7.459 7.459 7.203 0.256 RESID 239 (G): N 110.898 110.898 107.279 3.619 RESID 239 (G): H 8.442 8.442 7.874 0.568 RESID 240 (K): N 114.400 114.400 120.111 -5.711 RESID 240 (K): HA 4.804 4.804 4.296 0.508 RESID 240 (K): H 7.865 7.865 8.422 -0.557 RESID 241 (R): N 123.851 123.851 122.699 1.152 RESID 241 (R): H 7.760 7.760 8.693 -0.933 RESID 242 (S): N 135.647 135.647 115.683 19.964 RESID 242 (S): H 9.158 9.158 8.615 0.543 N HA C CA CB H RESID 4 (A): 4.859 ----- ----- ----- ----- -0.191 RESID 5 (G): 5.229 ----- ----- ----- ----- 0.333 RESID 6 (G): 0.819 ----- ----- ----- ----- 0.659 RESID 7 (M): 0.190 ----- ----- ----- ----- 0.505 RESID 8 (S): 2.826 -0.197 ----- ----- ----- 0.456 RESID 9 (E): 2.391 -0.061 ----- ----- ----- -0.033 RESID 10 (L): 2.174 ----- ----- ----- ----- 0.200 RESID 11 (Q): 1.418 0.186 ----- ----- ----- 0.090 RESID 12 (W): -0.579 ----- ----- ----- ----- 0.103 RESID 13 (E): 3.898 ----- ----- ----- ----- 0.161 RESID 14 (Q): 2.429 -0.016 ----- ----- ----- 0.534 RESID 15 (A): -0.583 0.381 ----- ----- ----- -0.202 RESID 16 (Q): 1.045 -0.250 ----- ----- ----- 0.063 RESID 17 (D): 0.771 0.080 ----- ----- ----- 0.228 RESID 18 (Y): 1.749 ----- ----- ----- ----- 0.850 RESID 19 (L): 0.765 0.823 ----- ----- ----- 1.252 RESID 20 (K): 6.577 0.058 ----- ----- ----- 1.487 RESID 21 (R): -1.122 -0.245 ----- ----- ----- 0.759 RESID 22 (F): -1.602 ----- ----- ----- ----- 1.252 RESID 23 (Y): -1.247 ----- ----- ----- ----- -0.285 RESID 24 (L): -1.780 0.034 ----- ----- ----- -0.696 RESID 25 (Y): 0.473 -0.306 ----- ----- ----- 0.137 RESID 26 (D): 5.616 -0.171 ----- ----- ----- 0.073 RESID 28 (E): 0.028 0.047 ----- ----- ----- 0.382 RESID 29 (T): 0.204 0.055 ----- ----- ----- -0.197 RESID 30 (K): 1.085 0.012 ----- ----- ----- 0.506 RESID 32 (A): 0.315 0.191 ----- ----- ----- -0.263 RESID 33 (N): 0.739 0.010 ----- ----- ----- 0.315 RESID 34 (S): 0.067 0.248 ----- ----- ----- 0.380 RESID 35 (L): 2.356 -0.528 ----- ----- ----- -0.350 RESID 36 (E): 0.079 0.090 ----- ----- ----- 0.398 RESID 37 (A): 1.272 -0.279 ----- ----- ----- 0.299 RESID 38 (K): -0.527 0.186 ----- ----- ----- 0.429 RESID 39 (L): 4.003 -0.223 ----- ----- ----- -0.008 RESID 40 (K): -0.596 0.684 ----- ----- ----- 0.563 RESID 41 (E): 2.089 -0.120 ----- ----- ----- -0.069 RESID 42 (M): 4.487 -0.321 ----- ----- ----- -0.026 RESID 43 (Q): 1.984 -0.287 ----- ----- ----- 1.006 RESID 44 (K): -0.644 -0.246 ----- ----- ----- 0.726 RESID 45 (F): 3.371 -0.559 ----- ----- ----- 0.591 RESID 46 (F): -5.295 0.370 ----- ----- ----- 0.176 RESID 47 (G): 4.462 ----- ----- ----- ----- 0.220 RESID 48 (L): -1.863 ----- ----- ----- ----- 0.938 RESID 49 (P): ----- -0.116 ----- ----- ----- ----- RESID 50 (I): 6.753 ----- ----- ----- ----- 0.842 RESID 51 (T): -1.537 ----- ----- ----- ----- -0.363 RESID 52 (G): -2.249 ----- ----- ----- ----- 0.300 RESID 53 (M): -3.875 -0.631 ----- ----- ----- -0.161 RESID 54 (L): -5.554 -0.765 ----- ----- ----- -0.380 RESID 55 (N): -5.149 -0.293 ----- ----- ----- -1.676 RESID 56 (S): -0.077 0.697 ----- ----- ----- -0.845 RESID 57 (R): 0.756 0.172 ----- ----- ----- 0.126 RESID 58 (V): 0.494 -0.395 ----- ----- ----- -0.674 RESID 59 (I): -0.102 0.070 ----- ----- ----- 0.005 RESID 60 (E): -1.099 ----- ----- ----- ----- 0.043 RESID 61 (I): 6.091 -0.419 ----- ----- ----- -0.049 RESID 62 (M): 0.415 -0.709 ----- ----- ----- 0.348 RESID 63 (Q): 0.446 -0.254 ----- ----- ----- -0.415 RESID 64 (K): 0.164 0.072 ----- ----- ----- 0.055 RESID 66 (R): -6.931 0.105 ----- ----- ----- -0.208 RESID 67 (C): 2.486 -0.384 ----- ----- ----- -0.517 RESID 68 (G): 5.091 ----- ----- ----- ----- 1.122 RESID 69 (V): 12.489 -0.304 ----- ----- ----- 2.307 RESID 71 (D): -6.897 -0.150 ----- ----- ----- -0.389 RESID 72 (V): -4.649 -0.016 ----- ----- ----- -0.780 RESID 73 (A): 0.436 -0.179 ----- ----- ----- -0.414 RESID 74 (E): -3.561 -0.549 ----- ----- ----- 0.547 RESID 75 (Y): 2.148 0.117 ----- ----- ----- -0.717 RESID 76 (S): 2.163 ----- ----- ----- ----- -0.731 RESID 77 (L): 2.106 -0.410 ----- ----- ----- 0.336 RESID 78 (F): -0.560 -0.233 ----- ----- ----- 0.559 RESID 79 (P): ----- -0.110 ----- ----- ----- ----- RESID 80 (N): -4.450 -0.166 ----- ----- ----- -0.046 RESID 81 (S): ----- -0.314 ----- ----- ----- ----- RESID 83 (K): -4.329 -0.358 ----- ----- ----- -0.766 RESID 84 (W): -0.134 -0.842 ----- ----- ----- -1.160 RESID 85 (T): -5.080 0.299 ----- ----- ----- 0.451 RESID 86 (S): 0.449 -0.071 ----- ----- ----- -0.123 RESID 87 (K): -5.145 0.108 ----- ----- ----- -0.343 RESID 88 (V): -1.389 0.074 ----- ----- ----- 0.301 RESID 89 (V): 2.773 -0.384 ----- ----- ----- -0.527 RESID 90 (T): -0.160 0.060 ----- ----- ----- 0.235 RESID 91 (Y): -1.585 -0.031 ----- ----- ----- -0.237 RESID 92 (R): -3.139 -0.476 ----- ----- ----- -0.687 RESID 93 (I): 1.528 0.152 ----- ----- ----- -0.055 RESID 94 (V): -1.869 -0.112 ----- ----- ----- 0.404 RESID 95 (S): 0.135 -0.086 ----- ----- ----- -0.229 RESID 96 (Y): -2.776 ----- ----- ----- ----- 0.061 RESID 98 (R): 4.439 0.483 ----- ----- ----- 0.487 RESID 99 (D): 0.059 -0.183 ----- ----- ----- 0.238 RESID 100 (L): -0.927 0.128 ----- ----- ----- -0.777 RESID 102 (H): ----- 0.259 ----- ----- ----- ----- RESID 103 (I): 1.681 0.427 ----- ----- ----- 0.278 RESID 104 (T): 6.320 -0.042 ----- ----- ----- -1.278 RESID 105 (V): 3.076 -0.142 ----- ----- ----- 0.267 RESID 106 (D): 1.402 ----- ----- ----- ----- 0.522 RESID 107 (R): 2.763 0.039 ----- ----- ----- 0.864 RESID 108 (L): 1.810 0.027 ----- ----- ----- 1.185 RESID 109 (V): 3.569 -0.135 ----- ----- ----- 0.309 RESID 110 (S): -4.159 0.225 ----- ----- ----- -0.014 RESID 111 (K): 0.629 0.092 ----- ----- ----- 0.084 RESID 112 (A): 1.598 0.106 ----- ----- ----- 0.719 RESID 113 (L): -0.501 -0.148 ----- ----- ----- 0.465 RESID 114 (N): -1.351 0.173 ----- ----- ----- 0.043 RESID 115 (M): 3.268 0.069 ----- ----- ----- 0.384 RESID 116 (W): 1.115 -0.278 ----- ----- ----- -0.405 RESID 117 (G): -3.510 ----- ----- ----- ----- 0.904 RESID 118 (K): -0.539 -0.070 ----- ----- ----- 0.156 RESID 119 (E): -4.477 0.399 ----- ----- ----- 0.053 RESID 120 (I): -9.188 0.405 ----- ----- ----- -0.335 RESID 121 (P): ----- 0.317 ----- ----- ----- ----- RESID 122 (L): -1.122 0.217 ----- ----- ----- -0.858 RESID 123 (H): -1.088 -0.231 ----- ----- ----- -0.619 RESID 124 (F): -3.992 0.506 ----- ----- ----- -0.765 RESID 125 (R): -1.177 -0.061 ----- ----- ----- -0.823 RESID 126 (K): 3.186 -0.795 ----- ----- ----- 0.181 RESID 127 (V): -1.422 0.386 ----- ----- ----- -0.003 RESID 128 (V): -1.357 -0.115 ----- ----- ----- 0.120 RESID 129 (W): 2.606 -0.123 ----- ----- ----- 0.094 RESID 130 (G): -1.503 ----- ----- ----- ----- -0.326 RESID 131 (T): 4.998 -0.334 ----- ----- ----- -0.053 RESID 132 (A): 2.291 0.050 ----- ----- ----- -0.112 RESID 133 (D): 0.625 -0.259 ----- ----- ----- -0.265 RESID 134 (I): 5.571 -0.521 ----- ----- ----- 0.733 RESID 135 (M): 0.830 -0.141 ----- ----- ----- -2.065 RESID 136 (I): 0.703 0.367 ----- ----- ----- 0.274 RESID 137 (G): -2.034 ----- ----- ----- ----- 0.135 RESID 138 (F): -2.798 0.025 ----- ----- ----- -0.852 RESID 139 (A): -2.855 -0.007 ----- ----- ----- 0.245 RESID 140 (R): -0.272 0.413 ----- ----- ----- -0.040 RESID 141 (G): 0.343 ----- ----- ----- ----- -0.257 RESID 143 (H): 3.947 ----- ----- ----- ----- 0.750 RESID 145 (D): -3.873 -0.096 ----- ----- ----- -1.013 RESID 146 (S): ----- -0.143 ----- ----- ----- -0.238 RESID 147 (Y): 5.215 0.525 ----- ----- ----- -0.655 RESID 149 (F): 0.597 ----- ----- ----- ----- -0.076 RESID 150 (D): -2.756 0.658 ----- ----- ----- -0.398 RESID 151 (G): 1.826 ----- ----- ----- ----- 0.652 RESID 152 (P): ----- -0.286 ----- ----- ----- ----- RESID 153 (G): 7.048 ----- ----- ----- ----- 2.797 RESID 154 (N): 1.704 -0.018 ----- ----- ----- 0.821 RESID 155 (T): 3.264 1.199 ----- ----- ----- 1.196 RESID 156 (L): 4.367 -0.007 ----- ----- ----- 0.347 RESID 157 (A): -5.002 0.244 ----- ----- ----- 0.031 RESID 158 (H): -6.212 -0.072 ----- ----- ----- 0.654 RESID 159 (A): -5.136 0.096 ----- ----- ----- -2.006 RESID 160 (F): -3.464 -0.375 ----- ----- ----- -1.000 RESID 161 (A): -0.419 -0.075 ----- ----- ----- -0.567 RESID 162 (P): ----- -1.211 ----- ----- ----- ----- RESID 163 (G): -3.279 ----- ----- ----- ----- -1.407 RESID 165 (G): ----- ----- ----- ----- ----- 1.398 RESID 166 (L): ----- -0.022 ----- ----- ----- ----- RESID 167 (G): -0.929 ----- ----- ----- ----- 0.074 RESID 168 (G): 13.138 ----- ----- ----- ----- -0.649 RESID 169 (D): 2.677 ----- ----- ----- ----- 0.813 RESID 170 (A): -1.708 -0.277 ----- ----- ----- -0.190 RESID 171 (H): 2.754 0.437 ----- ----- ----- 0.736 RESID 172 (F): 0.661 ----- ----- ----- ----- -0.719 RESID 173 (D): 1.878 -0.952 ----- ----- ----- -0.588 RESID 174 (E): 4.860 ----- ----- ----- ----- 0.796 RESID 175 (D): -0.431 0.107 ----- ----- ----- 0.490 RESID 176 (E): -3.212 ----- ----- ----- ----- -0.560 RESID 177 (R): -2.518 0.162 ----- ----- ----- -0.646 RESID 178 (W): 3.601 -0.332 ----- ----- ----- 0.006 RESID 179 (T): -0.436 0.255 ----- ----- ----- -0.237 RESID 180 (D): -0.183 -0.428 ----- ----- ----- -0.289 RESID 181 (G): 3.087 ----- ----- ----- ----- 0.274 RESID 182 (S): -1.722 -0.005 ----- ----- ----- 0.111 RESID 183 (S): 2.800 ----- ----- ----- ----- -0.303 RESID 184 (L): 3.049 -0.357 ----- ----- ----- 0.626 RESID 185 (G): 3.104 ----- ----- ----- ----- 0.536 RESID 186 (I): 3.618 -0.444 ----- ----- ----- 0.743 RESID 187 (N): 1.761 -0.478 ----- ----- ----- -0.432 RESID 188 (F): 1.126 0.166 ----- ----- ----- -0.174 RESID 189 (L): -2.811 0.091 ----- ----- ----- 0.679 RESID 191 (A): -2.947 0.297 ----- ----- ----- 0.194 RESID 192 (A): 1.374 -0.144 ----- ----- ----- 1.048 RESID 193 (T): 2.722 -0.390 ----- ----- ----- -0.032 RESID 194 (H): -1.059 -0.260 ----- ----- ----- 0.049 RESID 195 (A): -2.055 0.106 ----- ----- ----- 0.894 RESID 196 (L): -1.314 -0.045 ----- ----- ----- 0.919 RESID 197 (G): 2.290 ----- ----- ----- ----- -0.204 RESID 198 (H): 1.341 -0.214 ----- ----- ----- -0.415 RESID 199 (S): 1.941 -0.192 ----- ----- ----- -0.073 RESID 200 (L): -4.521 ----- ----- ----- ----- -0.352 RESID 201 (G): 2.972 ----- ----- ----- ----- 0.187 RESID 202 (M): -0.063 -0.218 ----- ----- ----- 0.172 RESID 203 (G): 1.872 ----- ----- ----- ----- 0.122 RESID 204 (H): -1.565 0.465 ----- ----- ----- 0.051 RESID 205 (S): 0.586 -0.045 ----- ----- ----- -1.403 RESID 206 (S): 0.048 -0.899 ----- ----- ----- -0.399 RESID 207 (D): 2.373 ----- ----- ----- ----- 0.862 RESID 209 (N): 0.444 0.400 ----- ----- ----- 0.558 RESID 210 (A): 2.674 -0.251 ----- ----- ----- 0.706 RESID 211 (V): 8.018 0.529 ----- ----- ----- 2.953 RESID 212 (M): -2.167 ----- ----- ----- ----- -0.338 RESID 213 (Y): 6.898 ----- ----- ----- ----- 0.217 RESID 215 (T): -5.801 0.314 ----- ----- ----- -1.411 RESID 216 (Y): 2.421 ----- ----- ----- ----- 0.167 RESID 217 (G): 8.488 ----- ----- ----- ----- -0.023 RESID 218 (N): 4.716 -0.242 ----- ----- ----- -0.362 RESID 219 (G): 2.500 ----- ----- ----- ----- 0.430 RESID 220 (D): 2.667 ----- ----- ----- ----- 0.036 RESID 222 (Q): -4.168 ----- ----- ----- ----- -0.196 RESID 223 (N): 0.919 ----- ----- ----- ----- -0.051 RESID 225 (K): -1.981 0.123 ----- ----- ----- 0.316 RESID 226 (L): -0.866 -0.407 ----- ----- ----- -0.127 RESID 227 (S): 4.786 0.166 ----- ----- ----- 1.228 RESID 228 (Q): ----- 0.367 ----- ----- ----- ----- RESID 229 (D): ----- -0.055 ----- ----- ----- -0.203 RESID 230 (D): -0.660 -0.173 ----- ----- ----- -0.452 RESID 231 (I): 1.404 -0.057 ----- ----- ----- 0.394 RESID 232 (K): -1.407 0.066 ----- ----- ----- 1.074 RESID 233 (G): -0.594 ----- ----- ----- ----- 0.148 RESID 234 (I): 4.895 ----- ----- ----- ----- 1.176 RESID 235 (Q): 3.694 0.273 ----- ----- ----- -0.022 RESID 236 (K): 7.194 ----- ----- ----- ----- 0.436 RESID 237 (L): -2.085 0.007 ----- ----- ----- -0.481 RESID 238 (Y): -1.378 -0.094 ----- ----- ----- 0.256 RESID 239 (G): 3.619 ----- ----- ----- ----- 0.568 RESID 240 (K): -5.711 0.508 ----- ----- ----- -0.557 RESID 241 (R): 1.152 ----- ----- ----- ----- -0.933 RESID 242 (S): 19.964 ----- ----- ----- ----- 0.543 DATA CS_STAT_INFO N RMS: 3.646 ppm Count: 212 Average Difference: -0.632 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 205 Average Difference: 0.054 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 215 Average Difference: -0.085 +/- 0.682 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 122.686 -0.996 RESID 3 (E): H 8.332 8.332 8.659 -0.327 RESID 4 (A): N 124.526 124.526 118.137 6.389 RESID 4 (A): H 8.111 8.111 7.921 0.190 RESID 5 (G): N 108.229 108.229 103.791 4.438 RESID 5 (G): H 8.286 8.286 7.794 0.492 RESID 6 (G): N 108.867 108.867 108.915 -0.048 RESID 6 (G): H 8.239 8.239 7.663 0.576 RESID 7 (M): N 119.984 119.984 120.309 -0.325 RESID 7 (M): H 8.044 8.044 7.676 0.368 RESID 8 (S): N 118.771 118.771 116.760 2.011 RESID 8 (S): HA 4.239 4.239 4.426 -0.187 RESID 8 (S): H 8.738 8.738 8.270 0.468 RESID 9 (E): N 122.551 122.551 120.334 2.217 RESID 9 (E): HA 4.252 4.252 4.337 -0.085 RESID 9 (E): H 8.919 8.919 8.892 0.027 RESID 10 (L): N 120.638 120.638 118.019 2.619 RESID 10 (L): H 8.017 8.017 8.173 -0.156 RESID 11 (Q): N 119.889 119.889 117.513 2.376 RESID 11 (Q): HA 4.134 4.134 4.164 -0.030 RESID 11 (Q): H 7.807 7.807 8.045 -0.238 RESID 12 (W): N 120.951 120.951 122.917 -1.966 RESID 12 (W): H 8.202 8.202 7.912 0.290 RESID 13 (E): N 121.870 121.870 121.521 0.349 RESID 13 (E): H 8.436 8.436 8.800 -0.364 RESID 14 (Q): N 120.646 120.646 117.389 3.257 RESID 14 (Q): HA 4.169 4.169 4.144 0.025 RESID 14 (Q): H 8.159 8.159 7.915 0.244 RESID 15 (A): N 123.216 123.216 122.116 1.100 RESID 15 (A): HA 4.338 4.338 4.026 0.312 RESID 15 (A): H 8.355 8.355 7.505 0.850 RESID 16 (Q): N 117.766 117.766 118.506 -0.740 RESID 16 (Q): HA 3.705 3.705 3.977 -0.272 RESID 16 (Q): H 8.440 8.440 8.069 0.371 RESID 17 (D): N 120.090 120.090 119.005 1.085 RESID 17 (D): HA 4.463 4.463 4.375 0.088 RESID 17 (D): H 7.899 7.899 8.011 -0.112 RESID 18 (Y): N 122.296 122.296 119.555 2.741 RESID 18 (Y): H 8.264 8.264 7.502 0.762 RESID 19 (L): N 117.675 117.675 115.412 2.263 RESID 19 (L): HA 4.125 4.125 3.567 0.558 RESID 19 (L): H 8.687 8.687 7.568 1.119 RESID 20 (K): N 124.620 124.620 118.285 6.335 RESID 20 (K): HA 4.143 4.143 4.206 -0.063 RESID 20 (K): H 8.790 8.790 7.412 1.378 RESID 21 (R): N 117.608 117.608 119.041 -1.433 RESID 21 (R): HA 3.697 3.697 4.053 -0.356 RESID 21 (R): H 7.835 7.835 7.527 0.308 RESID 22 (F): N 112.136 112.136 118.107 -5.971 RESID 22 (F): H 8.003 8.003 7.925 0.078 RESID 23 (Y): N 116.244 116.244 114.422 1.822 RESID 23 (Y): H 7.678 7.678 7.829 -0.151 RESID 24 (L): N 115.582 115.582 118.723 -3.141 RESID 24 (L): HA 4.135 4.135 4.155 -0.020 RESID 24 (L): H 7.238 7.238 7.679 -0.441 RESID 25 (Y): N 119.996 119.996 117.700 2.296 RESID 25 (Y): HA 4.405 4.405 4.775 -0.370 RESID 25 (Y): H 7.826 7.826 7.556 0.270 RESID 26 (D): N 129.292 129.292 124.162 5.130 RESID 26 (D): HA 4.461 4.461 4.570 -0.109 RESID 26 (D): H 8.121 8.121 8.114 0.007 RESID 28 (E): N 122.115 122.115 119.970 2.145 RESID 28 (E): HA 4.281 4.281 4.182 0.099 RESID 28 (E): H 8.262 8.262 8.325 -0.063 RESID 29 (T): N 114.171 114.171 113.687 0.484 RESID 29 (T): HA 4.222 4.222 4.317 -0.095 RESID 29 (T): H 7.496 7.496 7.366 0.130 RESID 30 (K): N 123.019 123.019 122.480 0.539 RESID 30 (K): HA 4.218 4.218 4.362 -0.144 RESID 30 (K): H 8.154 8.154 7.396 0.758 RESID 32 (A): N 126.481 126.481 127.705 -1.224 RESID 32 (A): HA 4.250 4.250 3.802 0.448 RESID 32 (A): H 8.424 8.424 8.689 -0.265 RESID 33 (N): N 116.834 116.834 115.615 1.219 RESID 33 (N): HA 4.698 4.698 4.455 0.243 RESID 33 (N): H 8.312 8.312 8.372 -0.060 RESID 34 (S): N 116.960 116.960 116.595 0.365 RESID 34 (S): HA 4.522 4.522 4.168 0.354 RESID 34 (S): H 8.112 8.112 7.984 0.128 RESID 35 (L): N 125.335 125.335 122.769 2.566 RESID 35 (L): HA 3.551 3.551 4.032 -0.481 RESID 35 (L): H 8.324 8.324 8.391 -0.067 RESID 36 (E): N 119.302 119.302 118.903 0.399 RESID 36 (E): HA 3.943 3.943 3.952 -0.009 RESID 36 (E): H 8.239 8.239 7.468 0.771 RESID 37 (A): N 120.683 120.683 121.740 -1.057 RESID 37 (A): HA 4.047 4.047 4.043 0.004 RESID 37 (A): H 7.898 7.898 7.459 0.439 RESID 38 (K): N 119.470 119.470 119.032 0.438 RESID 38 (K): HA 4.333 4.333 4.072 0.261 RESID 38 (K): H 8.217 8.217 7.840 0.377 RESID 39 (L): N 122.664 122.664 120.580 2.084 RESID 39 (L): HA 3.914 3.914 3.923 -0.009 RESID 39 (L): H 8.658 8.658 8.407 0.251 RESID 40 (K): N 118.301 118.301 119.515 -1.214 RESID 40 (K): HA 4.673 4.673 3.970 0.703 RESID 40 (K): H 8.221 8.221 7.691 0.530 RESID 41 (E): N 121.462 121.462 119.138 2.324 RESID 41 (E): HA 4.068 4.068 4.218 -0.150 RESID 41 (E): H 7.736 7.736 7.719 0.017 RESID 42 (M): N 123.761 123.761 119.900 3.861 RESID 42 (M): HA 4.046 4.046 4.190 -0.144 RESID 42 (M): H 7.672 7.672 8.427 -0.755 RESID 43 (Q): N 120.035 120.035 117.471 2.564 RESID 43 (Q): HA 3.796 3.796 4.086 -0.290 RESID 43 (Q): H 8.904 8.904 8.772 0.132 RESID 44 (K): N 119.131 119.131 120.675 -1.544 RESID 44 (K): HA 4.052 4.052 4.191 -0.139 RESID 44 (K): H 8.511 8.511 7.566 0.945 RESID 45 (F): N 123.544 123.544 120.318 3.226 RESID 45 (F): HA 3.850 3.850 4.264 -0.414 RESID 45 (F): H 8.438 8.438 7.891 0.547 RESID 46 (F): N 112.789 112.789 116.089 -3.300 RESID 46 (F): HA 4.582 4.582 3.931 0.651 RESID 46 (F): H 8.273 8.273 7.765 0.508 RESID 47 (G): N 110.408 110.408 106.683 3.725 RESID 47 (G): H 7.922 7.922 7.571 0.351 RESID 48 (L): N 121.853 121.853 122.581 -0.728 RESID 48 (L): H 8.747 8.747 8.302 0.445 RESID 49 (P): HA 4.201 4.201 4.363 -0.162 RESID 50 (I): N 127.000 127.000 121.749 5.251 RESID 50 (I): H 8.529 8.529 7.779 0.750 RESID 51 (T): N 116.519 116.519 116.639 -0.120 RESID 51 (T): H 7.980 7.980 8.200 -0.220 RESID 52 (G): N 112.725 112.725 113.860 -1.135 RESID 52 (G): H 9.483 9.483 9.801 -0.318 RESID 53 (M): N 116.735 116.735 119.954 -3.219 RESID 53 (M): HA 4.044 4.044 4.664 -0.620 RESID 53 (M): H 7.969 7.969 7.946 0.023 RESID 54 (L): N 122.602 122.602 128.264 -5.662 RESID 54 (L): HA 3.706 3.706 4.416 -0.710 RESID 54 (L): H 7.926 7.926 8.598 -0.672 RESID 55 (N): N 115.755 115.755 119.667 -3.912 RESID 55 (N): HA 4.740 4.740 4.966 -0.226 RESID 55 (N): H 6.555 6.555 8.351 -1.796 RESID 56 (S): N 121.450 121.450 116.950 4.500 RESID 56 (S): HA 4.662 4.662 3.886 0.776 RESID 56 (S): H 8.205 8.205 8.737 -0.532 RESID 57 (R): N 123.219 123.219 122.263 0.956 RESID 57 (R): HA 4.206 4.206 4.009 0.197 RESID 57 (R): H 7.883 7.883 7.597 0.286 RESID 58 (V): N 118.843 118.843 119.368 -0.525 RESID 58 (V): HA 3.300 3.300 3.475 -0.175 RESID 58 (V): H 7.594 7.594 7.611 -0.017 RESID 59 (I): N 119.212 119.212 116.339 2.873 RESID 59 (I): HA 3.469 3.469 3.468 0.001 RESID 59 (I): H 7.326 7.326 7.045 0.281 RESID 60 (E): N 119.544 119.544 120.667 -1.123 RESID 60 (E): H 7.880 7.880 7.535 0.345 RESID 61 (I): N 118.812 118.812 116.577 2.235 RESID 61 (I): HA 3.442 3.442 3.426 0.016 RESID 61 (I): H 7.217 7.217 7.287 -0.070 RESID 62 (M): N 120.202 120.202 116.983 3.219 RESID 62 (M): HA 3.419 3.419 4.033 -0.614 RESID 62 (M): H 7.820 7.820 7.521 0.299 RESID 63 (Q): N 116.274 116.274 113.630 2.644 RESID 63 (Q): HA 4.241 4.241 4.021 0.220 RESID 63 (Q): H 7.442 7.442 7.376 0.066 RESID 64 (K): N 121.450 121.450 121.056 0.394 RESID 64 (K): HA 4.499 4.499 4.210 0.289 RESID 64 (K): H 7.474 7.474 7.191 0.283 RESID 66 (R): N 113.173 113.173 121.910 -8.737 RESID 66 (R): HA 4.439 4.439 4.698 -0.259 RESID 66 (R): H 8.151 8.151 8.167 -0.016 RESID 67 (C): N 121.794 121.794 120.600 1.194 RESID 67 (C): HA 4.420 4.420 4.325 0.095 RESID 67 (C): H 7.709 7.709 8.771 -1.062 RESID 68 (G): N 116.255 116.255 111.303 4.952 RESID 68 (G): H 9.707 9.707 8.360 1.347 RESID 69 (V): N 126.541 126.541 114.694 11.847 RESID 69 (V): HA 3.807 3.807 4.587 -0.780 RESID 69 (V): H 9.118 9.118 6.872 2.246 RESID 71 (D): N 119.114 119.114 123.992 -4.878 RESID 71 (D): HA 4.483 4.483 4.541 -0.058 RESID 71 (D): H 8.067 8.067 8.372 -0.305 RESID 72 (V): N 112.988 112.988 117.732 -4.744 RESID 72 (V): HA 4.281 4.281 4.248 0.033 RESID 72 (V): H 6.438 6.438 7.436 -0.998 RESID 73 (A): N 125.902 125.902 127.125 -1.223 RESID 73 (A): HA 4.267 4.267 3.957 0.310 RESID 73 (A): H 8.171 8.171 8.443 -0.272 RESID 74 (E): N 120.835 120.835 124.878 -4.043 RESID 74 (E): HA 4.083 4.083 4.589 -0.506 RESID 74 (E): H 8.385 8.385 7.894 0.490 RESID 75 (Y): N 121.820 121.820 119.297 2.523 RESID 75 (Y): HA 4.394 4.394 4.254 0.140 RESID 75 (Y): H 8.102 8.102 8.713 -0.611 RESID 76 (S): N 117.881 117.881 118.903 -1.022 RESID 76 (S): H 7.718 7.718 8.554 -0.836 RESID 77 (L): N 123.835 123.835 119.903 3.932 RESID 77 (L): HA 4.092 4.092 4.421 -0.329 RESID 77 (L): H 8.033 8.033 7.509 0.524 RESID 78 (F): N 118.893 118.893 116.487 2.406 RESID 78 (F): HA 4.845 4.845 5.000 -0.155 RESID 78 (F): H 7.822 7.822 7.065 0.757 RESID 79 (P): HA 4.331 4.331 4.373 -0.042 RESID 80 (N): N 118.184 118.184 122.811 -4.627 RESID 80 (N): HA 4.680 4.680 4.788 -0.108 RESID 80 (N): H 8.106 8.106 8.562 -0.456 RESID 81 (S): HA 4.636 4.636 4.327 0.309 RESID 83 (K): N 114.696 114.696 116.197 -1.501 RESID 83 (K): HA 4.223 4.223 4.478 -0.255 RESID 83 (K): H 7.361 7.361 8.272 -0.911 RESID 84 (W): N 122.459 122.459 120.422 2.037 RESID 84 (W): HA 4.003 4.003 4.945 -0.942 RESID 84 (W): H 8.020 8.020 8.952 -0.932 RESID 85 (T): N 113.482 113.482 117.307 -3.825 RESID 85 (T): HA 4.586 4.586 4.500 0.086 RESID 85 (T): H 8.833 8.833 9.075 -0.242 RESID 86 (S): N 117.316 117.316 114.880 2.436 RESID 86 (S): HA 4.665 4.665 4.767 -0.102 RESID 86 (S): H 7.724 7.724 7.923 -0.199 RESID 87 (K): N 120.411 120.411 119.447 0.964 RESID 87 (K): HA 4.139 4.139 4.367 -0.228 RESID 87 (K): H 8.312 8.312 8.501 -0.189 RESID 88 (V): N 117.674 117.674 119.957 -2.283 RESID 88 (V): HA 4.651 4.651 4.066 0.585 RESID 88 (V): H 7.425 7.425 7.202 0.223 RESID 89 (V): N 131.493 131.493 125.217 6.276 RESID 89 (V): HA 4.141 4.141 4.204 -0.063 RESID 89 (V): H 8.574 8.574 8.210 0.364 RESID 90 (T): N 118.245 118.245 111.678 6.567 RESID 90 (T): HA 5.627 5.627 5.461 0.166 RESID 90 (T): H 9.021 9.021 8.022 0.999 RESID 91 (Y): N 118.267 118.267 116.923 1.344 RESID 91 (Y): HA 5.674 5.674 5.716 -0.042 RESID 91 (Y): H 8.555 8.555 8.690 -0.135 RESID 92 (R): N 120.260 120.260 120.763 -0.503 RESID 92 (R): HA 4.646 4.646 4.944 -0.298 RESID 92 (R): H 8.513 8.513 8.142 0.371 RESID 93 (I): N 128.361 128.361 127.447 0.914 RESID 93 (I): HA 4.619 4.619 4.310 0.309 RESID 93 (I): H 8.878 8.878 8.860 0.018 RESID 94 (V): N 126.374 126.374 128.270 -1.896 RESID 94 (V): HA 4.000 4.000 4.057 -0.057 RESID 94 (V): H 9.492 9.492 8.945 0.547 RESID 95 (S): N 113.303 113.303 114.157 -0.854 RESID 95 (S): HA 4.705 4.705 4.724 -0.019 RESID 95 (S): H 7.431 7.431 7.753 -0.322 RESID 96 (Y): N 117.054 117.054 119.038 -1.984 RESID 96 (Y): H 8.255 8.255 7.865 0.390 RESID 98 (R): N 128.445 128.445 125.896 2.549 RESID 98 (R): HA 4.338 4.338 4.166 0.172 RESID 98 (R): H 8.964 8.964 8.538 0.426 RESID 99 (D): N 120.412 120.412 118.789 1.623 RESID 99 (D): HA 4.335 4.335 4.563 -0.228 RESID 99 (D): H 8.695 8.695 8.366 0.329 RESID 100 (L): N 116.851 116.851 119.658 -2.807 RESID 100 (L): HA 4.933 4.933 4.697 0.236 RESID 100 (L): H 6.902 6.902 7.304 -0.402 RESID 102 (H): HA 4.167 4.167 4.043 0.124 RESID 103 (I): N 115.469 115.469 113.709 1.760 RESID 103 (I): HA 4.173 4.173 3.821 0.352 RESID 103 (I): H 8.296 8.296 8.102 0.194 RESID 104 (T): N 119.413 119.413 116.377 3.036 RESID 104 (T): HA 4.019 4.019 4.030 -0.011 RESID 104 (T): H 6.915 6.915 7.715 -0.800 RESID 105 (V): N 123.232 123.232 121.353 1.879 RESID 105 (V): HA 3.414 3.414 3.301 0.113 RESID 105 (V): H 7.379 7.379 6.932 0.447 RESID 106 (D): N 120.160 120.160 120.061 0.099 RESID 106 (D): H 8.615 8.615 8.458 0.157 RESID 107 (R): N 121.041 121.041 117.611 3.430 RESID 107 (R): HA 4.090 4.090 4.199 -0.109 RESID 107 (R): H 8.372 8.372 7.980 0.392 RESID 108 (L): N 121.644 121.644 119.387 2.257 RESID 108 (L): HA 4.253 4.253 4.250 0.003 RESID 108 (L): H 8.768 8.768 7.657 1.111 RESID 109 (V): N 120.347 120.347 117.451 2.896 RESID 109 (V): HA 3.371 3.371 3.524 -0.153 RESID 109 (V): H 8.762 8.762 7.839 0.923 RESID 110 (S): N 112.949 112.949 116.557 -3.608 RESID 110 (S): HA 4.270 4.270 3.798 0.472 RESID 110 (S): H 7.605 7.605 7.581 0.024 RESID 111 (K): N 122.434 122.434 122.452 -0.018 RESID 111 (K): HA 4.042 4.042 3.975 0.067 RESID 111 (K): H 8.146 8.146 7.940 0.206 RESID 112 (A): N 124.099 124.099 121.471 2.628 RESID 112 (A): HA 4.077 4.077 4.025 0.052 RESID 112 (A): H 8.270 8.270 8.097 0.173 RESID 113 (L): N 116.251 116.251 118.527 -2.276 RESID 113 (L): HA 3.722 3.722 3.774 -0.052 RESID 113 (L): H 8.019 8.019 7.440 0.579 RESID 114 (N): N 116.659 116.659 117.010 -0.351 RESID 114 (N): HA 4.529 4.529 4.482 0.047 RESID 114 (N): H 8.197 8.197 7.993 0.204 RESID 115 (M): N 122.118 122.118 119.658 2.460 RESID 115 (M): HA 4.013 4.013 3.910 0.103 RESID 115 (M): H 7.918 7.918 7.627 0.291 RESID 116 (W): N 117.117 117.117 117.750 -0.633 RESID 116 (W): HA 4.510 4.510 4.449 0.061 RESID 116 (W): H 6.773 6.773 7.518 -0.745 RESID 117 (G): N 104.656 104.656 104.180 0.476 RESID 117 (G): H 9.305 9.305 8.065 1.240 RESID 118 (K): N 118.567 118.567 119.297 -0.730 RESID 118 (K): HA 4.177 4.177 4.235 -0.058 RESID 118 (K): H 7.947 7.947 7.365 0.582 RESID 119 (E): N 113.899 113.899 117.075 -3.176 RESID 119 (E): HA 4.808 4.808 4.454 0.354 RESID 119 (E): H 7.773 7.773 7.694 0.079 RESID 120 (I): N 111.215 111.215 114.699 -3.484 RESID 120 (I): HA 5.321 5.321 4.717 0.604 RESID 120 (I): H 7.528 7.528 7.738 -0.210 RESID 121 (P): HA 4.621 4.621 4.410 0.211 RESID 122 (L): N 121.481 121.481 121.433 0.048 RESID 122 (L): HA 4.292 4.292 4.504 -0.212 RESID 122 (L): H 6.815 6.815 7.399 -0.584 RESID 123 (H): N 120.769 120.769 117.731 3.038 RESID 123 (H): HA 4.592 4.592 4.581 0.011 RESID 123 (H): H 7.709 7.709 8.090 -0.381 RESID 124 (F): N 120.530 120.530 119.538 0.992 RESID 124 (F): HA 5.812 5.812 5.308 0.504 RESID 124 (F): H 8.306 8.306 8.534 -0.228 RESID 125 (R): N 123.891 123.891 124.633 -0.742 RESID 125 (R): HA 4.653 4.653 4.763 -0.110 RESID 125 (R): H 8.408 8.408 8.730 -0.322 RESID 126 (K): N 130.178 130.178 123.953 6.225 RESID 126 (K): HA 3.361 3.361 3.403 -0.042 RESID 126 (K): H 8.468 8.468 8.434 0.034 RESID 127 (V): N 125.180 125.180 127.128 -1.948 RESID 127 (V): HA 4.508 4.508 4.211 0.297 RESID 127 (V): H 8.679 8.679 8.526 0.153 RESID 128 (V): N 117.584 117.584 122.491 -4.907 RESID 128 (V): HA 4.286 4.286 4.182 0.104 RESID 128 (V): H 8.469 8.469 8.280 0.189 RESID 129 (W): N 119.805 119.805 118.655 1.150 RESID 129 (W): HA 4.686 4.686 4.839 -0.153 RESID 129 (W): H 7.447 7.447 7.929 -0.482 RESID 130 (G): N 109.844 109.844 110.866 -1.022 RESID 130 (G): H 8.072 8.072 8.243 -0.171 RESID 131 (T): N 116.125 116.125 111.333 4.792 RESID 131 (T): HA 4.123 4.123 4.559 -0.436 RESID 131 (T): H 8.196 8.196 8.061 0.135 RESID 132 (A): N 129.613 129.613 125.615 3.998 RESID 132 (A): HA 4.511 4.511 4.572 -0.061 RESID 132 (A): H 7.919 7.919 8.072 -0.153 RESID 133 (D): N 123.004 123.004 119.468 3.536 RESID 133 (D): HA 4.442 4.442 4.915 -0.473 RESID 133 (D): H 8.248 8.248 8.204 0.044 RESID 134 (I): N 125.478 125.478 122.627 2.851 RESID 134 (I): HA 4.093 4.093 4.304 -0.211 RESID 134 (I): H 8.804 8.804 7.945 0.859 RESID 135 (M): N 127.471 127.471 127.528 -0.057 RESID 135 (M): HA 5.194 5.194 5.058 0.136 RESID 135 (M): H 7.437 7.437 8.947 -1.510 RESID 136 (I): N 125.040 125.040 125.472 -0.432 RESID 136 (I): HA 5.577 5.577 4.905 0.672 RESID 136 (I): H 9.085 9.085 8.637 0.448 RESID 137 (G): N 112.059 112.059 114.281 -2.222 RESID 137 (G): H 8.568 8.568 8.565 0.003 RESID 138 (F): N 119.447 119.447 121.412 -1.965 RESID 138 (F): HA 5.454 5.454 5.486 -0.032 RESID 138 (F): H 7.861 7.861 8.248 -0.387 RESID 139 (A): N 123.657 123.657 126.943 -3.286 RESID 139 (A): HA 4.735 4.735 4.752 -0.017 RESID 139 (A): H 8.939 8.939 8.965 -0.026 RESID 140 (R): N 118.688 118.688 120.812 -2.124 RESID 140 (R): HA 5.074 5.074 4.507 0.567 RESID 140 (R): H 8.563 8.563 8.494 0.069 RESID 141 (G): N 108.964 108.964 108.072 0.892 RESID 141 (G): H 9.018 9.018 9.142 -0.124 RESID 143 (H): N 120.218 120.218 116.543 3.675 RESID 143 (H): H 8.998 8.998 8.340 0.658 RESID 145 (D): N 117.684 117.684 120.829 -3.145 RESID 145 (D): HA 4.700 4.700 4.975 -0.275 RESID 145 (D): H 7.088 7.088 7.875 -0.787 RESID 146 (S): HA 4.140 4.140 4.456 -0.316 RESID 146 (S): H 8.220 8.220 8.502 -0.282 RESID 147 (Y): N 120.867 120.867 117.937 2.930 RESID 147 (Y): HA 4.788 4.788 4.243 0.545 RESID 147 (Y): H 7.459 7.459 8.047 -0.588 RESID 149 (F): N 120.630 120.630 116.763 3.867 RESID 149 (F): H 8.018 8.018 8.156 -0.138 RESID 150 (D): N 115.626 115.626 118.267 -2.641 RESID 150 (D): HA 4.843 4.843 4.283 0.560 RESID 150 (D): H 7.543 7.543 7.961 -0.418 RESID 151 (G): N 110.700 110.700 109.655 1.045 RESID 151 (G): H 9.074 9.074 8.031 1.043 RESID 152 (P): HA 4.026 4.026 4.480 -0.454 RESID 153 (G): N 118.786 118.786 114.493 4.293 RESID 153 (G): H 11.385 11.385 8.729 2.656 RESID 154 (N): N 120.613 120.613 118.494 2.119 RESID 154 (N): HA 4.198 4.198 4.345 -0.147 RESID 154 (N): H 9.225 9.225 8.581 0.644 RESID 155 (T): N 118.700 118.700 111.764 6.936 RESID 155 (T): HA 5.542 5.542 4.219 1.323 RESID 155 (T): H 9.519 9.519 8.271 1.248 RESID 156 (L): N 122.765 122.765 115.429 7.336 RESID 156 (L): HA 4.942 4.942 4.822 0.120 RESID 156 (L): H 8.500 8.500 8.105 0.395 RESID 157 (A): N 115.545 115.545 119.764 -4.219 RESID 157 (A): HA 5.007 5.007 4.756 0.251 RESID 157 (A): H 7.545 7.545 7.373 0.172 RESID 158 (H): N 111.868 111.868 115.293 -3.425 RESID 158 (H): HA 4.617 4.617 4.820 -0.203 RESID 158 (H): H 8.774 8.774 7.869 0.905 RESID 159 (A): N 118.565 118.565 125.264 -6.699 RESID 159 (A): HA 4.657 4.657 4.660 -0.003 RESID 159 (A): H 6.114 6.114 8.220 -2.106 RESID 160 (F): N 118.042 118.042 121.047 -3.005 RESID 160 (F): HA 4.481 4.481 4.720 -0.239 RESID 160 (F): H 7.897 7.897 8.733 -0.836 RESID 161 (A): N 123.548 123.548 123.842 -0.294 RESID 161 (A): HA 4.483 4.483 4.505 -0.022 RESID 161 (A): H 8.089 8.089 8.424 -0.335 RESID 162 (P): HA 2.871 2.871 3.999 -1.128 RESID 163 (G): N 107.255 107.255 109.380 -2.125 RESID 163 (G): H 5.992 5.992 7.472 -1.480 RESID 165 (G): H 9.149 9.149 7.899 1.250 RESID 166 (L): HA 4.153 4.153 4.280 -0.127 RESID 167 (G): N 103.338 103.338 102.912 0.426 RESID 167 (G): H 7.774 7.774 7.385 0.389 RESID 168 (G): N 121.031 121.031 106.607 14.424 RESID 168 (G): H 7.685 7.685 8.096 -0.411 RESID 169 (D): N 123.703 123.703 122.763 0.940 RESID 169 (D): H 8.578 8.578 7.812 0.766 RESID 170 (A): N 119.569 119.569 121.078 -1.509 RESID 170 (A): HA 4.704 4.704 4.773 -0.069 RESID 170 (A): H 8.371 8.371 8.591 -0.220 RESID 171 (H): N 120.286 120.286 121.284 -0.998 RESID 171 (H): HA 5.730 5.730 5.162 0.568 RESID 171 (H): H 8.513 8.513 8.430 0.083 RESID 172 (F): N 120.919 120.919 122.256 -1.337 RESID 172 (F): H 8.457 8.457 8.966 -0.509 RESID 173 (D): N 123.993 123.993 122.526 1.467 RESID 173 (D): HA 3.896 3.896 5.193 -1.297 RESID 173 (D): H 7.915 7.915 8.712 -0.797 RESID 174 (E): N 132.684 132.684 127.376 5.308 RESID 174 (E): H 9.461 9.461 8.431 1.030 RESID 175 (D): N 117.313 117.313 117.519 -0.206 RESID 175 (D): HA 4.797 4.797 4.845 -0.048 RESID 175 (D): H 8.756 8.756 8.246 0.510 RESID 176 (E): N 116.511 116.511 119.659 -3.148 RESID 176 (E): H 7.154 7.154 7.284 -0.130 RESID 177 (R): N 121.920 121.920 126.783 -4.863 RESID 177 (R): HA 4.625 4.625 4.412 0.213 RESID 177 (R): H 7.555 7.555 8.489 -0.934 RESID 178 (W): N 129.182 129.182 125.610 3.572 RESID 178 (W): HA 5.113 5.113 4.973 0.140 RESID 178 (W): H 8.788 8.788 7.938 0.850 RESID 179 (T): N 112.874 112.874 113.195 -0.321 RESID 179 (T): HA 5.015 5.015 4.766 0.248 RESID 179 (T): H 8.946 8.946 8.840 0.106 RESID 180 (D): N 121.969 121.969 123.024 -1.055 RESID 180 (D): HA 4.422 4.422 4.828 -0.406 RESID 180 (D): H 8.478 8.478 8.563 -0.085 RESID 181 (G): N 110.059 110.059 108.816 1.243 RESID 181 (G): H 8.572 8.572 8.441 0.131 RESID 182 (S): N 115.564 115.564 115.803 -0.239 RESID 182 (S): HA 4.599 4.599 4.462 0.137 RESID 182 (S): H 8.173 8.173 7.826 0.347 RESID 183 (S): N 117.066 117.066 115.926 1.140 RESID 183 (S): H 7.819 7.819 8.742 -0.923 RESID 184 (L): N 121.954 121.954 119.788 2.166 RESID 184 (L): HA 4.362 4.362 4.331 0.031 RESID 184 (L): H 8.104 8.104 7.473 0.631 RESID 185 (G): N 108.989 108.989 105.581 3.408 RESID 185 (G): H 7.954 7.954 7.568 0.386 RESID 186 (I): N 123.084 123.084 118.933 4.151 RESID 186 (I): HA 3.779 3.779 4.312 -0.533 RESID 186 (I): H 8.878 8.878 8.151 0.727 RESID 187 (N): N 126.999 126.999 124.813 2.186 RESID 187 (N): HA 4.396 4.396 4.704 -0.308 RESID 187 (N): H 8.575 8.575 8.776 -0.201 RESID 188 (F): N 129.819 129.819 127.210 2.609 RESID 188 (F): HA 4.591 4.591 4.654 -0.063 RESID 188 (F): H 9.365 9.365 8.533 0.832 RESID 189 (L): N 119.292 119.292 123.374 -4.082 RESID 189 (L): HA 3.833 3.833 3.831 0.002 RESID 189 (L): H 8.551 8.551 8.092 0.459 RESID 191 (A): N 120.347 120.347 121.625 -1.278 RESID 191 (A): HA 4.297 4.297 4.118 0.179 RESID 191 (A): H 7.973 7.973 8.167 -0.194 RESID 192 (A): N 121.365 121.365 121.764 -0.399 RESID 192 (A): HA 4.017 4.017 4.092 -0.075 RESID 192 (A): H 9.258 9.258 8.048 1.210 RESID 193 (T): N 117.027 117.027 114.773 2.254 RESID 193 (T): HA 3.825 3.825 4.027 -0.202 RESID 193 (T): H 8.209 8.209 8.154 0.055 RESID 194 (H): N 120.231 120.231 121.728 -1.497 RESID 194 (H): HA 4.233 4.233 4.165 0.068 RESID 194 (H): H 7.805 7.805 7.510 0.295 RESID 195 (A): N 121.346 121.346 121.650 -0.304 RESID 195 (A): HA 4.180 4.180 3.548 0.632 RESID 195 (A): H 8.693 8.693 7.912 0.781 RESID 196 (L): N 114.951 114.951 114.967 -0.016 RESID 196 (L): HA 4.158 4.158 4.109 0.049 RESID 196 (L): H 8.714 8.714 8.335 0.379 RESID 197 (G): N 107.954 107.954 106.034 1.920 RESID 197 (G): H 7.540 7.540 7.338 0.202 RESID 198 (H): N 121.996 121.996 120.673 1.323 RESID 198 (H): HA 4.809 4.809 4.114 0.695 RESID 198 (H): H 7.205 7.205 7.259 -0.054 RESID 199 (S): N 118.570 118.570 113.509 5.061 RESID 199 (S): HA 4.448 4.448 4.305 0.143 RESID 199 (S): H 7.886 7.886 7.834 0.052 RESID 200 (L): N 114.779 114.779 115.802 -1.023 RESID 200 (L): H 7.106 7.106 7.383 -0.277 RESID 201 (G): N 108.350 108.350 105.396 2.954 RESID 201 (G): H 8.213 8.213 7.267 0.946 RESID 202 (M): N 119.623 119.623 121.009 -1.386 RESID 202 (M): HA 4.484 4.484 4.246 0.238 RESID 202 (M): H 8.189 8.189 7.838 0.351 RESID 203 (G): N 109.770 109.770 109.737 0.033 RESID 203 (G): H 8.413 8.413 8.050 0.363 RESID 204 (H): N 115.793 115.793 118.061 -2.268 RESID 204 (H): HA 5.374 5.374 4.758 0.616 RESID 204 (H): H 8.383 8.383 8.618 -0.235 RESID 205 (S): N 115.497 115.497 117.480 -1.983 RESID 205 (S): HA 4.721 4.721 4.796 -0.075 RESID 205 (S): H 7.223 7.223 8.652 -1.429 RESID 206 (S): N 119.268 119.268 120.422 -1.154 RESID 206 (S): HA 3.721 3.721 4.560 -0.839 RESID 206 (S): H 8.290 8.290 8.885 -0.595 RESID 207 (D): N 126.656 126.656 123.015 3.641 RESID 207 (D): H 8.541 8.541 7.337 1.204 RESID 209 (N): N 115.911 115.911 115.467 0.444 RESID 209 (N): HA 4.616 4.616 4.973 -0.357 RESID 209 (N): H 8.374 8.374 7.923 0.451 RESID 210 (A): N 124.929 124.929 123.369 1.560 RESID 210 (A): HA 4.154 4.154 4.412 -0.258 RESID 210 (A): H 8.182 8.182 7.407 0.775 RESID 211 (V): N 130.383 130.383 120.873 9.510 RESID 211 (V): HA 4.250 4.250 3.361 0.889 RESID 211 (V): H 11.554 11.554 8.947 2.607 RESID 212 (M): N 113.319 113.319 111.186 2.133 RESID 212 (M): H 7.741 7.741 7.080 0.661 RESID 213 (Y): N 130.006 130.006 126.841 3.165 RESID 213 (Y): H 7.899 7.899 7.579 0.320 RESID 215 (T): N 104.747 104.747 112.645 -7.898 RESID 215 (T): HA 4.404 4.404 4.210 0.194 RESID 215 (T): H 6.402 6.402 7.212 -0.810 RESID 216 (Y): N 124.699 124.699 124.406 0.293 RESID 216 (Y): H 8.341 8.341 7.990 0.351 RESID 217 (G): N 116.288 116.288 109.399 6.889 RESID 217 (G): H 7.685 7.685 8.683 -0.998 RESID 218 (N): N 119.920 119.920 117.734 2.186 RESID 218 (N): HA 4.620 4.620 4.898 -0.278 RESID 218 (N): H 8.221 8.221 8.498 -0.277 RESID 219 (G): N 109.601 109.601 108.657 0.944 RESID 219 (G): H 8.072 8.072 8.183 -0.111 RESID 220 (D): N 123.006 123.006 117.352 5.654 RESID 220 (D): H 8.280 8.280 8.068 0.212 RESID 222 (Q): N 116.642 116.642 118.188 -1.546 RESID 222 (Q): H 8.215 8.215 8.391 -0.176 RESID 223 (N): N 118.361 118.361 119.087 -0.726 RESID 223 (N): H 7.970 7.970 8.518 -0.548 RESID 225 (K): N 122.215 122.215 121.840 0.375 RESID 225 (K): HA 4.416 4.416 4.526 -0.110 RESID 225 (K): H 7.656 7.656 9.132 -1.476 RESID 226 (L): N 119.165 119.165 123.958 -4.793 RESID 226 (L): HA 4.088 4.088 4.553 -0.465 RESID 226 (L): H 7.984 7.984 8.527 -0.543 RESID 227 (S): N 120.520 120.520 119.175 1.345 RESID 227 (S): HA 4.676 4.676 4.676 0.000 RESID 227 (S): H 9.646 9.646 8.501 1.145 RESID 228 (Q): HA 4.674 4.674 4.110 0.564 RESID 229 (D): HA 4.374 4.374 4.316 0.058 RESID 229 (D): H 8.113 8.113 8.143 -0.030 RESID 230 (D): N 119.878 119.878 117.063 2.815 RESID 230 (D): HA 4.338 4.338 4.618 -0.280 RESID 230 (D): H 7.397 7.397 7.563 -0.166 RESID 231 (I): N 120.389 120.389 120.651 -0.262 RESID 231 (I): HA 3.655 3.655 3.863 -0.208 RESID 231 (I): H 8.100 8.100 8.057 0.043 RESID 232 (K): N 119.084 119.084 121.019 -1.935 RESID 232 (K): HA 4.095 4.095 4.110 -0.015 RESID 232 (K): H 8.581 8.581 8.204 0.377 RESID 233 (G): N 106.424 106.424 107.773 -1.349 RESID 233 (G): H 8.061 8.061 7.745 0.316 RESID 234 (I): N 125.166 125.166 122.708 2.458 RESID 234 (I): H 8.517 8.517 7.826 0.691 RESID 235 (Q): N 122.969 122.969 119.694 3.275 RESID 235 (Q): HA 4.381 4.381 4.072 0.309 RESID 235 (Q): H 8.291 8.291 8.456 -0.165 RESID 236 (K): N 123.770 123.770 117.497 6.273 RESID 236 (K): H 8.035 8.035 7.571 0.464 RESID 237 (L): N 116.854 116.854 116.951 -0.097 RESID 237 (L): HA 3.959 3.959 4.166 -0.207 RESID 237 (L): H 6.886 6.886 7.544 -0.658 RESID 238 (Y): N 112.132 112.132 117.861 -5.729 RESID 238 (Y): HA 4.626 4.626 4.688 -0.062 RESID 238 (Y): H 7.459 7.459 7.846 -0.387 RESID 239 (G): N 110.898 110.898 106.847 4.051 RESID 239 (G): H 8.442 8.442 8.160 0.282 RESID 240 (K): N 114.400 114.400 120.553 -6.153 RESID 240 (K): HA 4.804 4.804 4.512 0.292 RESID 240 (K): H 7.865 7.865 8.460 -0.595 RESID 241 (R): N 123.851 123.851 121.930 1.921 RESID 241 (R): H 7.760 7.760 8.449 -0.689 RESID 242 (S): N 135.647 135.647 116.640 19.007 RESID 242 (S): H 9.158 9.158 8.365 0.793 N HA C CA CB H RESID 4 (A): 6.389 ----- ----- ----- ----- 0.190 RESID 5 (G): 4.438 ----- ----- ----- ----- 0.492 RESID 6 (G): -0.048 ----- ----- ----- ----- 0.576 RESID 7 (M): -0.325 ----- ----- ----- ----- 0.368 RESID 8 (S): 2.011 -0.187 ----- ----- ----- 0.468 RESID 9 (E): 2.217 -0.085 ----- ----- ----- 0.027 RESID 10 (L): 2.619 ----- ----- ----- ----- -0.156 RESID 11 (Q): 2.376 -0.030 ----- ----- ----- -0.238 RESID 12 (W): -1.966 ----- ----- ----- ----- 0.290 RESID 13 (E): 0.349 ----- ----- ----- ----- -0.364 RESID 14 (Q): 3.257 0.025 ----- ----- ----- 0.244 RESID 15 (A): 1.100 0.312 ----- ----- ----- 0.850 RESID 16 (Q): -0.740 -0.272 ----- ----- ----- 0.371 RESID 17 (D): 1.085 0.088 ----- ----- ----- -0.112 RESID 18 (Y): 2.741 ----- ----- ----- ----- 0.762 RESID 19 (L): 2.263 0.558 ----- ----- ----- 1.119 RESID 20 (K): 6.335 -0.063 ----- ----- ----- 1.378 RESID 21 (R): -1.433 -0.356 ----- ----- ----- 0.308 RESID 22 (F): -5.971 ----- ----- ----- ----- 0.078 RESID 23 (Y): 1.822 ----- ----- ----- ----- -0.151 RESID 24 (L): -3.141 -0.020 ----- ----- ----- -0.441 RESID 25 (Y): 2.296 -0.370 ----- ----- ----- 0.270 RESID 26 (D): 5.130 -0.109 ----- ----- ----- 0.007 RESID 28 (E): 2.145 0.099 ----- ----- ----- -0.063 RESID 29 (T): 0.484 -0.095 ----- ----- ----- 0.130 RESID 30 (K): 0.539 -0.144 ----- ----- ----- 0.758 RESID 32 (A): -1.224 0.448 ----- ----- ----- -0.265 RESID 33 (N): 1.219 0.243 ----- ----- ----- -0.060 RESID 34 (S): 0.365 0.354 ----- ----- ----- 0.128 RESID 35 (L): 2.566 -0.481 ----- ----- ----- -0.067 RESID 36 (E): 0.399 -0.009 ----- ----- ----- 0.771 RESID 37 (A): -1.057 0.004 ----- ----- ----- 0.439 RESID 38 (K): 0.438 0.261 ----- ----- ----- 0.377 RESID 39 (L): 2.084 -0.009 ----- ----- ----- 0.251 RESID 40 (K): -1.214 0.703 ----- ----- ----- 0.530 RESID 41 (E): 2.324 -0.150 ----- ----- ----- 0.017 RESID 42 (M): 3.861 -0.144 ----- ----- ----- -0.755 RESID 43 (Q): 2.564 -0.290 ----- ----- ----- 0.132 RESID 44 (K): -1.544 -0.139 ----- ----- ----- 0.945 RESID 45 (F): 3.226 -0.414 ----- ----- ----- 0.547 RESID 46 (F): -3.300 0.651 ----- ----- ----- 0.508 RESID 47 (G): 3.725 ----- ----- ----- ----- 0.351 RESID 48 (L): -0.728 ----- ----- ----- ----- 0.445 RESID 49 (P): ----- -0.162 ----- ----- ----- ----- RESID 50 (I): 5.251 ----- ----- ----- ----- 0.750 RESID 51 (T): -0.120 ----- ----- ----- ----- -0.220 RESID 52 (G): -1.135 ----- ----- ----- ----- -0.318 RESID 53 (M): -3.219 -0.620 ----- ----- ----- 0.023 RESID 54 (L): -5.662 -0.710 ----- ----- ----- -0.672 RESID 55 (N): -3.912 -0.226 ----- ----- ----- -1.796 RESID 56 (S): 4.500 0.776 ----- ----- ----- -0.532 RESID 57 (R): 0.956 0.197 ----- ----- ----- 0.286 RESID 58 (V): -0.525 -0.175 ----- ----- ----- -0.017 RESID 59 (I): 2.873 0.001 ----- ----- ----- 0.281 RESID 60 (E): -1.123 ----- ----- ----- ----- 0.345 RESID 61 (I): 2.235 0.016 ----- ----- ----- -0.070 RESID 62 (M): 3.219 -0.614 ----- ----- ----- 0.299 RESID 63 (Q): 2.644 0.220 ----- ----- ----- 0.066 RESID 64 (K): 0.394 0.289 ----- ----- ----- 0.283 RESID 66 (R): -8.737 -0.259 ----- ----- ----- -0.016 RESID 67 (C): 1.194 0.095 ----- ----- ----- -1.062 RESID 68 (G): 4.952 ----- ----- ----- ----- 1.347 RESID 69 (V): 11.847 -0.780 ----- ----- ----- 2.246 RESID 71 (D): -4.878 -0.058 ----- ----- ----- -0.305 RESID 72 (V): -4.744 0.033 ----- ----- ----- -0.998 RESID 73 (A): -1.223 0.310 ----- ----- ----- -0.272 RESID 74 (E): -4.043 -0.506 ----- ----- ----- 0.490 RESID 75 (Y): 2.523 0.140 ----- ----- ----- -0.611 RESID 76 (S): -1.022 ----- ----- ----- ----- -0.836 RESID 77 (L): 3.932 -0.329 ----- ----- ----- 0.524 RESID 78 (F): 2.406 -0.155 ----- ----- ----- 0.757 RESID 79 (P): ----- -0.042 ----- ----- ----- ----- RESID 80 (N): -4.627 -0.108 ----- ----- ----- -0.456 RESID 81 (S): ----- 0.309 ----- ----- ----- ----- RESID 83 (K): -1.501 -0.255 ----- ----- ----- -0.911 RESID 84 (W): 2.037 -0.942 ----- ----- ----- -0.932 RESID 85 (T): -3.825 0.086 ----- ----- ----- -0.242 RESID 86 (S): 2.436 -0.102 ----- ----- ----- -0.199 RESID 87 (K): 0.964 -0.228 ----- ----- ----- -0.189 RESID 88 (V): -2.283 0.585 ----- ----- ----- 0.223 RESID 89 (V): 6.276 -0.063 ----- ----- ----- 0.364 RESID 90 (T): 6.567 0.166 ----- ----- ----- 0.999 RESID 91 (Y): 1.344 -0.042 ----- ----- ----- -0.135 RESID 92 (R): -0.503 -0.298 ----- ----- ----- 0.371 RESID 93 (I): 0.914 0.309 ----- ----- ----- 0.018 RESID 94 (V): -1.896 -0.057 ----- ----- ----- 0.547 RESID 95 (S): -0.854 -0.019 ----- ----- ----- -0.322 RESID 96 (Y): -1.984 ----- ----- ----- ----- 0.390 RESID 98 (R): 2.549 0.172 ----- ----- ----- 0.426 RESID 99 (D): 1.623 -0.228 ----- ----- ----- 0.329 RESID 100 (L): -2.807 0.236 ----- ----- ----- -0.402 RESID 102 (H): ----- 0.124 ----- ----- ----- ----- RESID 103 (I): 1.760 0.352 ----- ----- ----- 0.194 RESID 104 (T): 3.036 -0.011 ----- ----- ----- -0.800 RESID 105 (V): 1.879 0.113 ----- ----- ----- 0.447 RESID 106 (D): 0.099 ----- ----- ----- ----- 0.157 RESID 107 (R): 3.430 -0.109 ----- ----- ----- 0.392 RESID 108 (L): 2.257 0.003 ----- ----- ----- 1.111 RESID 109 (V): 2.896 -0.153 ----- ----- ----- 0.923 RESID 110 (S): -3.608 0.472 ----- ----- ----- 0.024 RESID 111 (K): -0.018 0.067 ----- ----- ----- 0.206 RESID 112 (A): 2.628 0.052 ----- ----- ----- 0.173 RESID 113 (L): -2.276 -0.052 ----- ----- ----- 0.579 RESID 114 (N): -0.351 0.047 ----- ----- ----- 0.204 RESID 115 (M): 2.460 0.103 ----- ----- ----- 0.291 RESID 116 (W): -0.633 0.061 ----- ----- ----- -0.745 RESID 117 (G): 0.476 ----- ----- ----- ----- 1.240 RESID 118 (K): -0.730 -0.058 ----- ----- ----- 0.582 RESID 119 (E): -3.176 0.354 ----- ----- ----- 0.079 RESID 120 (I): -3.484 0.604 ----- ----- ----- -0.210 RESID 121 (P): ----- 0.211 ----- ----- ----- ----- RESID 122 (L): 0.048 -0.212 ----- ----- ----- -0.584 RESID 123 (H): 3.038 0.011 ----- ----- ----- -0.381 RESID 124 (F): 0.992 0.504 ----- ----- ----- -0.228 RESID 125 (R): -0.742 -0.110 ----- ----- ----- -0.322 RESID 126 (K): 6.225 -0.042 ----- ----- ----- 0.034 RESID 127 (V): -1.948 0.297 ----- ----- ----- 0.153 RESID 128 (V): -4.907 0.104 ----- ----- ----- 0.189 RESID 129 (W): 1.150 -0.153 ----- ----- ----- -0.482 RESID 130 (G): -1.022 ----- ----- ----- ----- -0.171 RESID 131 (T): 4.792 -0.436 ----- ----- ----- 0.135 RESID 132 (A): 3.998 -0.061 ----- ----- ----- -0.153 RESID 133 (D): 3.536 -0.473 ----- ----- ----- 0.044 RESID 134 (I): 2.851 -0.211 ----- ----- ----- 0.859 RESID 135 (M): -0.057 0.136 ----- ----- ----- -1.510 RESID 136 (I): -0.432 0.672 ----- ----- ----- 0.448 RESID 137 (G): -2.222 ----- ----- ----- ----- 0.003 RESID 138 (F): -1.965 -0.032 ----- ----- ----- -0.387 RESID 139 (A): -3.286 -0.017 ----- ----- ----- -0.026 RESID 140 (R): -2.124 0.567 ----- ----- ----- 0.069 RESID 141 (G): 0.892 ----- ----- ----- ----- -0.124 RESID 143 (H): 3.675 ----- ----- ----- ----- 0.658 RESID 145 (D): -3.145 -0.275 ----- ----- ----- -0.787 RESID 146 (S): ----- -0.316 ----- ----- ----- -0.282 RESID 147 (Y): 2.930 0.545 ----- ----- ----- -0.588 RESID 149 (F): 3.867 ----- ----- ----- ----- -0.138 RESID 150 (D): -2.641 0.560 ----- ----- ----- -0.418 RESID 151 (G): 1.045 ----- ----- ----- ----- 1.043 RESID 152 (P): ----- -0.454 ----- ----- ----- ----- RESID 153 (G): 4.293 ----- ----- ----- ----- 2.656 RESID 154 (N): 2.119 -0.147 ----- ----- ----- 0.644 RESID 155 (T): 6.936 1.323 ----- ----- ----- 1.248 RESID 156 (L): 7.336 0.120 ----- ----- ----- 0.395 RESID 157 (A): -4.219 0.251 ----- ----- ----- 0.172 RESID 158 (H): -3.425 -0.203 ----- ----- ----- 0.905 RESID 159 (A): -6.699 -0.003 ----- ----- ----- -2.106 RESID 160 (F): -3.005 -0.239 ----- ----- ----- -0.836 RESID 161 (A): -0.294 -0.022 ----- ----- ----- -0.335 RESID 162 (P): ----- -1.128 ----- ----- ----- ----- RESID 163 (G): -2.125 ----- ----- ----- ----- -1.480 RESID 165 (G): ----- ----- ----- ----- ----- 1.250 RESID 166 (L): ----- -0.127 ----- ----- ----- ----- RESID 167 (G): 0.426 ----- ----- ----- ----- 0.389 RESID 168 (G): 14.424 ----- ----- ----- ----- -0.411 RESID 169 (D): 0.940 ----- ----- ----- ----- 0.766 RESID 170 (A): -1.509 -0.069 ----- ----- ----- -0.220 RESID 171 (H): -0.998 0.568 ----- ----- ----- 0.083 RESID 172 (F): -1.337 ----- ----- ----- ----- -0.509 RESID 173 (D): 1.467 -1.297 ----- ----- ----- -0.797 RESID 174 (E): 5.308 ----- ----- ----- ----- 1.030 RESID 175 (D): -0.206 -0.048 ----- ----- ----- 0.510 RESID 176 (E): -3.148 ----- ----- ----- ----- -0.130 RESID 177 (R): -4.863 0.213 ----- ----- ----- -0.934 RESID 178 (W): 3.572 0.140 ----- ----- ----- 0.850 RESID 179 (T): -0.321 0.248 ----- ----- ----- 0.106 RESID 180 (D): -1.055 -0.406 ----- ----- ----- -0.085 RESID 181 (G): 1.243 ----- ----- ----- ----- 0.131 RESID 182 (S): -0.239 0.137 ----- ----- ----- 0.347 RESID 183 (S): 1.140 ----- ----- ----- ----- -0.923 RESID 184 (L): 2.166 0.031 ----- ----- ----- 0.631 RESID 185 (G): 3.408 ----- ----- ----- ----- 0.386 RESID 186 (I): 4.151 -0.533 ----- ----- ----- 0.727 RESID 187 (N): 2.186 -0.308 ----- ----- ----- -0.201 RESID 188 (F): 2.609 -0.063 ----- ----- ----- 0.832 RESID 189 (L): -4.082 0.002 ----- ----- ----- 0.459 RESID 191 (A): -1.278 0.179 ----- ----- ----- -0.194 RESID 192 (A): -0.399 -0.075 ----- ----- ----- 1.210 RESID 193 (T): 2.254 -0.202 ----- ----- ----- 0.055 RESID 194 (H): -1.497 0.068 ----- ----- ----- 0.295 RESID 195 (A): -0.304 0.632 ----- ----- ----- 0.781 RESID 196 (L): -0.016 0.049 ----- ----- ----- 0.379 RESID 197 (G): 1.920 ----- ----- ----- ----- 0.202 RESID 198 (H): 1.323 0.695 ----- ----- ----- -0.054 RESID 199 (S): 5.061 0.143 ----- ----- ----- 0.052 RESID 200 (L): -1.023 ----- ----- ----- ----- -0.277 RESID 201 (G): 2.954 ----- ----- ----- ----- 0.946 RESID 202 (M): -1.386 0.238 ----- ----- ----- 0.351 RESID 203 (G): 0.033 ----- ----- ----- ----- 0.363 RESID 204 (H): -2.268 0.616 ----- ----- ----- -0.235 RESID 205 (S): -1.983 -0.075 ----- ----- ----- -1.429 RESID 206 (S): -1.154 -0.839 ----- ----- ----- -0.595 RESID 207 (D): 3.641 ----- ----- ----- ----- 1.204 RESID 209 (N): 0.444 -0.357 ----- ----- ----- 0.451 RESID 210 (A): 1.560 -0.258 ----- ----- ----- 0.775 RESID 211 (V): 9.510 0.889 ----- ----- ----- 2.607 RESID 212 (M): 2.133 ----- ----- ----- ----- 0.661 RESID 213 (Y): 3.165 ----- ----- ----- ----- 0.320 RESID 215 (T): -7.898 0.194 ----- ----- ----- -0.810 RESID 216 (Y): 0.293 ----- ----- ----- ----- 0.351 RESID 217 (G): 6.889 ----- ----- ----- ----- -0.998 RESID 218 (N): 2.186 -0.278 ----- ----- ----- -0.277 RESID 219 (G): 0.944 ----- ----- ----- ----- -0.111 RESID 220 (D): 5.654 ----- ----- ----- ----- 0.212 RESID 222 (Q): -1.546 ----- ----- ----- ----- -0.176 RESID 223 (N): -0.726 ----- ----- ----- ----- -0.548 RESID 225 (K): 0.375 -0.110 ----- ----- ----- -1.476 RESID 226 (L): -4.793 -0.465 ----- ----- ----- -0.543 RESID 227 (S): 1.345 0.000 ----- ----- ----- 1.145 RESID 228 (Q): ----- 0.564 ----- ----- ----- ----- RESID 229 (D): ----- 0.058 ----- ----- ----- -0.030 RESID 230 (D): 2.815 -0.280 ----- ----- ----- -0.166 RESID 231 (I): -0.262 -0.208 ----- ----- ----- 0.043 RESID 232 (K): -1.935 -0.015 ----- ----- ----- 0.377 RESID 233 (G): -1.349 ----- ----- ----- ----- 0.316 RESID 234 (I): 2.458 ----- ----- ----- ----- 0.691 RESID 235 (Q): 3.275 0.309 ----- ----- ----- -0.165 RESID 236 (K): 6.273 ----- ----- ----- ----- 0.464 RESID 237 (L): -0.097 -0.207 ----- ----- ----- -0.658 RESID 238 (Y): -5.729 -0.062 ----- ----- ----- -0.387 RESID 239 (G): 4.051 ----- ----- ----- ----- 0.282 RESID 240 (K): -6.153 0.292 ----- ----- ----- -0.595 RESID 241 (R): 1.921 ----- ----- ----- ----- -0.689 RESID 242 (S): 19.007 ----- ----- ----- ----- 0.793 DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 212 Average Difference: -0.749 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 205 Average Difference: 0.015 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 215 Average Difference: -0.109 +/- 0.663 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 126.564 -4.874 RESID 3 (E): H 8.332 8.332 8.988 -0.656 RESID 4 (A): N 124.526 124.526 117.879 6.647 RESID 4 (A): H 8.111 8.111 8.480 -0.369 RESID 5 (G): N 108.229 108.229 105.704 2.525 RESID 5 (G): H 8.286 8.286 7.485 0.801 RESID 6 (G): N 108.867 108.867 108.072 0.795 RESID 6 (G): H 8.239 8.239 7.380 0.859 RESID 7 (M): N 119.984 119.984 121.592 -1.608 RESID 7 (M): H 8.044 8.044 7.783 0.261 RESID 8 (S): N 118.771 118.771 118.299 0.472 RESID 8 (S): HA 4.239 4.239 4.397 -0.158 RESID 8 (S): H 8.738 8.738 8.287 0.451 RESID 9 (E): N 122.551 122.551 120.624 1.927 RESID 9 (E): HA 4.252 4.252 4.161 0.091 RESID 9 (E): H 8.919 8.919 9.049 -0.130 RESID 10 (L): N 120.638 120.638 119.051 1.587 RESID 10 (L): H 8.017 8.017 7.886 0.131 RESID 11 (Q): N 119.889 119.889 120.003 -0.114 RESID 11 (Q): HA 4.134 4.134 3.985 0.149 RESID 11 (Q): H 7.807 7.807 7.741 0.066 RESID 12 (W): N 120.951 120.951 122.274 -1.323 RESID 12 (W): H 8.202 8.202 7.644 0.558 RESID 13 (E): N 121.870 121.870 119.468 2.402 RESID 13 (E): H 8.436 8.436 8.008 0.428 RESID 14 (Q): N 120.646 120.646 117.469 3.177 RESID 14 (Q): HA 4.169 4.169 4.021 0.148 RESID 14 (Q): H 8.159 8.159 7.770 0.389 RESID 15 (A): N 123.216 123.216 121.291 1.925 RESID 15 (A): HA 4.338 4.338 4.130 0.208 RESID 15 (A): H 8.355 8.355 7.441 0.914 RESID 16 (Q): N 117.766 117.766 118.398 -0.632 RESID 16 (Q): HA 3.705 3.705 3.852 -0.147 RESID 16 (Q): H 8.440 8.440 7.717 0.723 RESID 17 (D): N 120.090 120.090 117.820 2.270 RESID 17 (D): HA 4.463 4.463 4.416 0.047 RESID 17 (D): H 7.899 7.899 8.193 -0.294 RESID 18 (Y): N 122.296 122.296 120.078 2.218 RESID 18 (Y): H 8.264 8.264 7.217 1.047 RESID 19 (L): N 117.675 117.675 118.462 -0.787 RESID 19 (L): HA 4.125 4.125 3.078 1.047 RESID 19 (L): H 8.687 8.687 8.151 0.536 RESID 20 (K): N 124.620 124.620 114.952 9.668 RESID 20 (K): HA 4.143 4.143 4.185 -0.042 RESID 20 (K): H 8.790 8.790 7.431 1.359 RESID 21 (R): N 117.608 117.608 119.561 -1.953 RESID 21 (R): HA 3.697 3.697 3.998 -0.301 RESID 21 (R): H 7.835 7.835 7.317 0.518 RESID 22 (F): N 112.136 112.136 115.370 -3.234 RESID 22 (F): H 8.003 8.003 7.295 0.708 RESID 23 (Y): N 116.244 116.244 115.697 0.547 RESID 23 (Y): H 7.678 7.678 8.257 -0.579 RESID 24 (L): N 115.582 115.582 119.452 -3.870 RESID 24 (L): HA 4.135 4.135 3.998 0.137 RESID 24 (L): H 7.238 7.238 7.756 -0.518 RESID 25 (Y): N 119.996 119.996 113.632 6.364 RESID 25 (Y): HA 4.405 4.405 4.843 -0.438 RESID 25 (Y): H 7.826 7.826 7.171 0.655 RESID 26 (D): N 129.292 129.292 122.650 6.642 RESID 26 (D): HA 4.461 4.461 4.920 -0.459 RESID 26 (D): H 8.121 8.121 8.281 -0.160 RESID 28 (E): N 122.115 122.115 121.006 1.109 RESID 28 (E): HA 4.281 4.281 4.267 0.014 RESID 28 (E): H 8.262 8.262 8.731 -0.469 RESID 29 (T): N 114.171 114.171 113.874 0.297 RESID 29 (T): HA 4.222 4.222 4.385 -0.163 RESID 29 (T): H 7.496 7.496 7.705 -0.209 RESID 30 (K): N 123.019 123.019 122.665 0.354 RESID 30 (K): HA 4.218 4.218 4.188 0.030 RESID 30 (K): H 8.154 8.154 7.262 0.892 RESID 32 (A): N 126.481 126.481 127.547 -1.066 RESID 32 (A): HA 4.250 4.250 4.058 0.192 RESID 32 (A): H 8.424 8.424 8.720 -0.296 RESID 33 (N): N 116.834 116.834 116.845 -0.011 RESID 33 (N): HA 4.698 4.698 4.513 0.185 RESID 33 (N): H 8.312 8.312 8.057 0.255 RESID 34 (S): N 116.960 116.960 116.747 0.213 RESID 34 (S): HA 4.522 4.522 4.159 0.363 RESID 34 (S): H 8.112 8.112 7.699 0.413 RESID 35 (L): N 125.335 125.335 123.366 1.969 RESID 35 (L): HA 3.551 3.551 3.962 -0.411 RESID 35 (L): H 8.324 8.324 8.809 -0.485 RESID 36 (E): N 119.302 119.302 118.760 0.542 RESID 36 (E): HA 3.943 3.943 3.907 0.036 RESID 36 (E): H 8.239 8.239 8.373 -0.134 RESID 37 (A): N 120.683 120.683 122.049 -1.366 RESID 37 (A): HA 4.047 4.047 3.972 0.075 RESID 37 (A): H 7.898 7.898 7.681 0.217 RESID 38 (K): N 119.470 119.470 119.849 -0.379 RESID 38 (K): HA 4.333 4.333 3.927 0.406 RESID 38 (K): H 8.217 8.217 7.735 0.482 RESID 39 (L): N 122.664 122.664 119.435 3.229 RESID 39 (L): HA 3.914 3.914 3.953 -0.039 RESID 39 (L): H 8.658 8.658 8.410 0.248 RESID 40 (K): N 118.301 118.301 117.924 0.377 RESID 40 (K): HA 4.673 4.673 3.865 0.808 RESID 40 (K): H 8.221 8.221 7.833 0.388 RESID 41 (E): N 121.462 121.462 119.127 2.335 RESID 41 (E): HA 4.068 4.068 4.213 -0.145 RESID 41 (E): H 7.736 7.736 7.811 -0.075 RESID 42 (M): N 123.761 123.761 120.051 3.710 RESID 42 (M): HA 4.046 4.046 4.126 -0.080 RESID 42 (M): H 7.672 7.672 8.580 -0.908 RESID 43 (Q): N 120.035 120.035 117.613 2.422 RESID 43 (Q): HA 3.796 3.796 3.996 -0.200 RESID 43 (Q): H 8.904 8.904 8.002 0.902 RESID 44 (K): N 119.131 119.131 121.154 -2.023 RESID 44 (K): HA 4.052 4.052 4.106 -0.054 RESID 44 (K): H 8.511 8.511 7.574 0.937 RESID 45 (F): N 123.544 123.544 118.607 4.937 RESID 45 (F): HA 3.850 3.850 4.334 -0.484 RESID 45 (F): H 8.438 8.438 8.623 -0.185 RESID 46 (F): N 112.789 112.789 117.472 -4.683 RESID 46 (F): HA 4.582 4.582 4.634 -0.052 RESID 46 (F): H 8.273 8.273 8.247 0.026 RESID 47 (G): N 110.408 110.408 107.249 3.159 RESID 47 (G): H 7.922 7.922 8.226 -0.304 RESID 48 (L): N 121.853 121.853 121.945 -0.092 RESID 48 (L): H 8.747 8.747 7.681 1.066 RESID 49 (P): HA 4.201 4.201 4.413 -0.212 RESID 50 (I): N 127.000 127.000 120.939 6.061 RESID 50 (I): H 8.529 8.529 7.666 0.863 RESID 51 (T): N 116.519 116.519 117.416 -0.897 RESID 51 (T): H 7.980 7.980 8.684 -0.704 RESID 52 (G): N 112.725 112.725 114.584 -1.859 RESID 52 (G): H 9.483 9.483 9.441 0.042 RESID 53 (M): N 116.735 116.735 120.588 -3.853 RESID 53 (M): HA 4.044 4.044 4.698 -0.654 RESID 53 (M): H 7.969 7.969 8.207 -0.238 RESID 54 (L): N 122.602 122.602 126.749 -4.147 RESID 54 (L): HA 3.706 3.706 4.660 -0.954 RESID 54 (L): H 7.926 7.926 8.328 -0.402 RESID 55 (N): N 115.755 115.755 121.153 -5.398 RESID 55 (N): HA 4.740 4.740 5.032 -0.292 RESID 55 (N): H 6.555 6.555 8.234 -1.679 RESID 56 (S): N 121.450 121.450 120.120 1.330 RESID 56 (S): HA 4.662 4.662 4.277 0.385 RESID 56 (S): H 8.205 8.205 8.965 -0.760 RESID 57 (R): N 123.219 123.219 122.824 0.395 RESID 57 (R): HA 4.206 4.206 4.008 0.198 RESID 57 (R): H 7.883 7.883 7.930 -0.047 RESID 58 (V): N 118.843 118.843 118.231 0.612 RESID 58 (V): HA 3.300 3.300 3.652 -0.352 RESID 58 (V): H 7.594 7.594 7.653 -0.059 RESID 59 (I): N 119.212 119.212 120.030 -0.818 RESID 59 (I): HA 3.469 3.469 3.459 0.010 RESID 59 (I): H 7.326 7.326 7.524 -0.198 RESID 60 (E): N 119.544 119.544 120.571 -1.027 RESID 60 (E): H 7.880 7.880 7.964 -0.084 RESID 61 (I): N 118.812 118.812 113.007 5.805 RESID 61 (I): HA 3.442 3.442 3.368 0.074 RESID 61 (I): H 7.217 7.217 7.256 -0.039 RESID 62 (M): N 120.202 120.202 118.872 1.330 RESID 62 (M): HA 3.419 3.419 4.203 -0.784 RESID 62 (M): H 7.820 7.820 7.375 0.445 RESID 63 (Q): N 116.274 116.274 116.521 -0.247 RESID 63 (Q): HA 4.241 4.241 4.642 -0.401 RESID 63 (Q): H 7.442 7.442 8.025 -0.583 RESID 64 (K): N 121.450 121.450 122.001 -0.551 RESID 64 (K): HA 4.499 4.499 4.477 0.022 RESID 64 (K): H 7.474 7.474 7.734 -0.260 RESID 66 (R): N 113.173 113.173 120.035 -6.862 RESID 66 (R): HA 4.439 4.439 4.292 0.147 RESID 66 (R): H 8.151 8.151 7.708 0.443 RESID 67 (C): N 121.794 121.794 118.068 3.726 RESID 67 (C): HA 4.420 4.420 5.042 -0.622 RESID 67 (C): H 7.709 7.709 8.109 -0.400 RESID 68 (G): N 116.255 116.255 108.920 7.335 RESID 68 (G): H 9.707 9.707 8.580 1.127 RESID 69 (V): N 126.541 126.541 113.692 12.849 RESID 69 (V): HA 3.807 3.807 4.635 -0.828 RESID 69 (V): H 9.118 9.118 6.957 2.161 RESID 71 (D): N 119.114 119.114 127.053 -7.939 RESID 71 (D): HA 4.483 4.483 4.549 -0.066 RESID 71 (D): H 8.067 8.067 8.091 -0.024 RESID 72 (V): N 112.988 112.988 117.370 -4.382 RESID 72 (V): HA 4.281 4.281 4.189 0.092 RESID 72 (V): H 6.438 6.438 7.350 -0.912 RESID 73 (A): N 125.902 125.902 127.614 -1.712 RESID 73 (A): HA 4.267 4.267 4.271 -0.004 RESID 73 (A): H 8.171 8.171 8.501 -0.330 RESID 74 (E): N 120.835 120.835 124.449 -3.614 RESID 74 (E): HA 4.083 4.083 4.479 -0.396 RESID 74 (E): H 8.385 8.385 7.864 0.521 RESID 75 (Y): N 121.820 121.820 120.222 1.598 RESID 75 (Y): HA 4.394 4.394 4.155 0.239 RESID 75 (Y): H 8.102 8.102 8.783 -0.681 RESID 76 (S): N 117.881 117.881 116.225 1.656 RESID 76 (S): H 7.718 7.718 8.657 -0.939 RESID 77 (L): N 123.835 123.835 120.282 3.553 RESID 77 (L): HA 4.092 4.092 4.705 -0.613 RESID 77 (L): H 8.033 8.033 7.457 0.576 RESID 78 (F): N 118.893 118.893 120.043 -1.150 RESID 78 (F): HA 4.845 4.845 5.051 -0.206 RESID 78 (F): H 7.822 7.822 8.582 -0.760 RESID 79 (P): HA 4.331 4.331 4.330 0.001 RESID 80 (N): N 118.184 118.184 122.635 -4.451 RESID 80 (N): HA 4.680 4.680 4.696 -0.016 RESID 80 (N): H 8.106 8.106 8.108 -0.002 RESID 81 (S): HA 4.636 4.636 4.555 0.081 RESID 83 (K): N 114.696 114.696 120.448 -5.752 RESID 83 (K): HA 4.223 4.223 4.574 -0.351 RESID 83 (K): H 7.361 7.361 7.932 -0.571 RESID 84 (W): N 122.459 122.459 122.477 -0.018 RESID 84 (W): HA 4.003 4.003 4.759 -0.756 RESID 84 (W): H 8.020 8.020 9.047 -1.027 RESID 85 (T): N 113.482 113.482 116.066 -2.584 RESID 85 (T): HA 4.586 4.586 4.341 0.245 RESID 85 (T): H 8.833 8.833 8.709 0.124 RESID 86 (S): N 117.316 117.316 113.717 3.599 RESID 86 (S): HA 4.665 4.665 4.580 0.085 RESID 86 (S): H 7.724 7.724 7.590 0.134 RESID 87 (K): N 120.411 120.411 119.154 1.257 RESID 87 (K): HA 4.139 4.139 4.392 -0.253 RESID 87 (K): H 8.312 8.312 8.412 -0.100 RESID 88 (V): N 117.674 117.674 120.772 -3.098 RESID 88 (V): HA 4.651 4.651 4.292 0.359 RESID 88 (V): H 7.425 7.425 7.107 0.318 RESID 89 (V): N 131.493 131.493 128.249 3.244 RESID 89 (V): HA 4.141 4.141 4.455 -0.314 RESID 89 (V): H 8.574 8.574 8.980 -0.406 RESID 90 (T): N 118.245 118.245 114.906 3.339 RESID 90 (T): HA 5.627 5.627 5.642 -0.015 RESID 90 (T): H 9.021 9.021 8.237 0.784 RESID 91 (Y): N 118.267 118.267 119.901 -1.634 RESID 91 (Y): HA 5.674 5.674 5.763 -0.089 RESID 91 (Y): H 8.555 8.555 8.956 -0.401 RESID 92 (R): N 120.260 120.260 122.291 -2.031 RESID 92 (R): HA 4.646 4.646 4.793 -0.147 RESID 92 (R): H 8.513 8.513 9.047 -0.534 RESID 93 (I): N 128.361 128.361 126.273 2.088 RESID 93 (I): HA 4.619 4.619 4.611 0.008 RESID 93 (I): H 8.878 8.878 8.970 -0.092 RESID 94 (V): N 126.374 126.374 127.576 -1.202 RESID 94 (V): HA 4.000 4.000 4.337 -0.337 RESID 94 (V): H 9.492 9.492 9.260 0.232 RESID 95 (S): N 113.303 113.303 114.561 -1.258 RESID 95 (S): HA 4.705 4.705 4.709 -0.004 RESID 95 (S): H 7.431 7.431 7.749 -0.318 RESID 96 (Y): N 117.054 117.054 117.877 -0.823 RESID 96 (Y): H 8.255 8.255 7.576 0.679 RESID 98 (R): N 128.445 128.445 121.932 6.513 RESID 98 (R): HA 4.338 4.338 4.130 0.208 RESID 98 (R): H 8.964 8.964 8.441 0.523 RESID 99 (D): N 120.412 120.412 120.059 0.353 RESID 99 (D): HA 4.335 4.335 4.425 -0.090 RESID 99 (D): H 8.695 8.695 8.468 0.227 RESID 100 (L): N 116.851 116.851 117.731 -0.880 RESID 100 (L): HA 4.933 4.933 4.658 0.275 RESID 100 (L): H 6.902 6.902 7.430 -0.528 RESID 102 (H): HA 4.167 4.167 3.498 0.669 RESID 103 (I): N 115.469 115.469 113.841 1.628 RESID 103 (I): HA 4.173 4.173 3.648 0.525 RESID 103 (I): H 8.296 8.296 7.942 0.354 RESID 104 (T): N 119.413 119.413 111.685 7.728 RESID 104 (T): HA 4.019 4.019 4.207 -0.188 RESID 104 (T): H 6.915 6.915 7.964 -1.049 RESID 105 (V): N 123.232 123.232 122.190 1.042 RESID 105 (V): HA 3.414 3.414 3.813 -0.399 RESID 105 (V): H 7.379 7.379 7.522 -0.143 RESID 106 (D): N 120.160 120.160 119.856 0.304 RESID 106 (D): H 8.615 8.615 8.296 0.319 RESID 107 (R): N 121.041 121.041 117.053 3.988 RESID 107 (R): HA 4.090 4.090 4.160 -0.070 RESID 107 (R): H 8.372 8.372 7.444 0.928 RESID 108 (L): N 121.644 121.644 119.704 1.940 RESID 108 (L): HA 4.253 4.253 4.318 -0.065 RESID 108 (L): H 8.768 8.768 7.556 1.212 RESID 109 (V): N 120.347 120.347 117.864 2.483 RESID 109 (V): HA 3.371 3.371 3.537 -0.166 RESID 109 (V): H 8.762 8.762 8.523 0.239 RESID 110 (S): N 112.949 112.949 116.524 -3.575 RESID 110 (S): HA 4.270 4.270 3.819 0.451 RESID 110 (S): H 7.605 7.605 7.758 -0.153 RESID 111 (K): N 122.434 122.434 121.623 0.811 RESID 111 (K): HA 4.042 4.042 3.938 0.104 RESID 111 (K): H 8.146 8.146 7.717 0.429 RESID 112 (A): N 124.099 124.099 122.282 1.817 RESID 112 (A): HA 4.077 4.077 4.058 0.019 RESID 112 (A): H 8.270 8.270 8.069 0.201 RESID 113 (L): N 116.251 116.251 118.265 -2.014 RESID 113 (L): HA 3.722 3.722 3.810 -0.088 RESID 113 (L): H 8.019 8.019 7.562 0.457 RESID 114 (N): N 116.659 116.659 117.352 -0.693 RESID 114 (N): HA 4.529 4.529 4.415 0.114 RESID 114 (N): H 8.197 8.197 7.964 0.233 RESID 115 (M): N 122.118 122.118 118.515 3.603 RESID 115 (M): HA 4.013 4.013 4.160 -0.147 RESID 115 (M): H 7.918 7.918 7.879 0.039 RESID 116 (W): N 117.117 117.117 117.318 -0.201 RESID 116 (W): HA 4.510 4.510 4.790 -0.280 RESID 116 (W): H 6.773 6.773 7.594 -0.821 RESID 117 (G): N 104.656 104.656 108.917 -4.261 RESID 117 (G): H 9.305 9.305 8.317 0.988 RESID 118 (K): N 118.567 118.567 120.366 -1.799 RESID 118 (K): HA 4.177 4.177 4.127 0.050 RESID 118 (K): H 7.947 7.947 8.053 -0.106 RESID 119 (E): N 113.899 113.899 117.009 -3.110 RESID 119 (E): HA 4.808 4.808 4.383 0.425 RESID 119 (E): H 7.773 7.773 8.359 -0.586 RESID 120 (I): N 111.215 111.215 116.794 -5.579 RESID 120 (I): HA 5.321 5.321 4.820 0.501 RESID 120 (I): H 7.528 7.528 7.810 -0.282 RESID 121 (P): HA 4.621 4.621 4.605 0.016 RESID 122 (L): N 121.481 121.481 123.357 -1.876 RESID 122 (L): HA 4.292 4.292 4.186 0.106 RESID 122 (L): H 6.815 6.815 8.013 -1.198 RESID 123 (H): N 120.769 120.769 122.936 -2.167 RESID 123 (H): HA 4.592 4.592 4.672 -0.080 RESID 123 (H): H 7.709 7.709 8.757 -1.048 RESID 124 (F): N 120.530 120.530 122.579 -2.049 RESID 124 (F): HA 5.812 5.812 5.211 0.601 RESID 124 (F): H 8.306 8.306 8.877 -0.571 RESID 125 (R): N 123.891 123.891 125.404 -1.513 RESID 125 (R): HA 4.653 4.653 4.750 -0.097 RESID 125 (R): H 8.408 8.408 8.820 -0.412 RESID 126 (K): N 130.178 130.178 126.835 3.343 RESID 126 (K): HA 3.361 3.361 3.629 -0.268 RESID 126 (K): H 8.468 8.468 8.590 -0.122 RESID 127 (V): N 125.180 125.180 126.178 -0.998 RESID 127 (V): HA 4.508 4.508 4.111 0.397 RESID 127 (V): H 8.679 8.679 8.242 0.437 RESID 128 (V): N 117.584 117.584 116.268 1.316 RESID 128 (V): HA 4.286 4.286 4.455 -0.169 RESID 128 (V): H 8.469 8.469 7.903 0.566 RESID 129 (W): N 119.805 119.805 119.242 0.563 RESID 129 (W): HA 4.686 4.686 4.921 -0.235 RESID 129 (W): H 7.447 7.447 7.409 0.038 RESID 130 (G): N 109.844 109.844 111.606 -1.762 RESID 130 (G): H 8.072 8.072 8.226 -0.154 RESID 131 (T): N 116.125 116.125 114.146 1.979 RESID 131 (T): HA 4.123 4.123 4.312 -0.189 RESID 131 (T): H 8.196 8.196 8.176 0.020 RESID 132 (A): N 129.613 129.613 128.474 1.139 RESID 132 (A): HA 4.511 4.511 4.568 -0.057 RESID 132 (A): H 7.919 7.919 8.154 -0.235 RESID 133 (D): N 123.004 123.004 120.029 2.975 RESID 133 (D): HA 4.442 4.442 4.577 -0.135 RESID 133 (D): H 8.248 8.248 8.442 -0.194 RESID 134 (I): N 125.478 125.478 121.830 3.648 RESID 134 (I): HA 4.093 4.093 4.482 -0.389 RESID 134 (I): H 8.804 8.804 8.256 0.548 RESID 135 (M): N 127.471 127.471 127.887 -0.416 RESID 135 (M): HA 5.194 5.194 5.030 0.164 RESID 135 (M): H 7.437 7.437 9.951 -2.514 RESID 136 (I): N 125.040 125.040 125.994 -0.954 RESID 136 (I): HA 5.577 5.577 4.426 1.151 RESID 136 (I): H 9.085 9.085 9.171 -0.086 RESID 137 (G): N 112.059 112.059 114.739 -2.680 RESID 137 (G): H 8.568 8.568 8.289 0.279 RESID 138 (F): N 119.447 119.447 120.632 -1.185 RESID 138 (F): HA 5.454 5.454 5.357 0.097 RESID 138 (F): H 7.861 7.861 8.946 -1.085 RESID 139 (A): N 123.657 123.657 123.641 0.016 RESID 139 (A): HA 4.735 4.735 4.686 0.049 RESID 139 (A): H 8.939 8.939 9.192 -0.253 RESID 140 (R): N 118.688 118.688 119.709 -1.021 RESID 140 (R): HA 5.074 5.074 4.726 0.348 RESID 140 (R): H 8.563 8.563 8.664 -0.101 RESID 141 (G): N 108.964 108.964 109.071 -0.107 RESID 141 (G): H 9.018 9.018 9.267 -0.249 RESID 143 (H): N 120.218 120.218 116.027 4.191 RESID 143 (H): H 8.998 8.998 8.036 0.962 RESID 145 (D): N 117.684 117.684 122.434 -4.750 RESID 145 (D): HA 4.700 4.700 4.787 -0.087 RESID 145 (D): H 7.088 7.088 8.109 -1.021 RESID 146 (S): HA 4.140 4.140 4.548 -0.408 RESID 146 (S): H 8.220 8.220 8.556 -0.336 RESID 147 (Y): N 120.867 120.867 118.948 1.919 RESID 147 (Y): HA 4.788 4.788 4.267 0.521 RESID 147 (Y): H 7.459 7.459 8.389 -0.930 RESID 149 (F): N 120.630 120.630 119.001 1.629 RESID 149 (F): H 8.018 8.018 8.368 -0.350 RESID 150 (D): N 115.626 115.626 116.840 -1.214 RESID 150 (D): HA 4.843 4.843 4.077 0.766 RESID 150 (D): H 7.543 7.543 7.195 0.348 RESID 151 (G): N 110.700 110.700 106.104 4.596 RESID 151 (G): H 9.074 9.074 8.193 0.881 RESID 152 (P): HA 4.026 4.026 4.424 -0.398 RESID 153 (G): N 118.786 118.786 114.511 4.275 RESID 153 (G): H 11.385 11.385 8.373 3.012 RESID 154 (N): N 120.613 120.613 118.160 2.453 RESID 154 (N): HA 4.198 4.198 4.419 -0.221 RESID 154 (N): H 9.225 9.225 8.374 0.851 RESID 155 (T): N 118.700 118.700 114.691 4.009 RESID 155 (T): HA 5.542 5.542 4.341 1.201 RESID 155 (T): H 9.519 9.519 8.255 1.264 RESID 156 (L): N 122.765 122.765 117.905 4.860 RESID 156 (L): HA 4.942 4.942 5.052 -0.110 RESID 156 (L): H 8.500 8.500 8.354 0.146 RESID 157 (A): N 115.545 115.545 120.872 -5.327 RESID 157 (A): HA 5.007 5.007 4.765 0.242 RESID 157 (A): H 7.545 7.545 7.540 0.005 RESID 158 (H): N 111.868 111.868 115.421 -3.553 RESID 158 (H): HA 4.617 4.617 4.649 -0.032 RESID 158 (H): H 8.774 8.774 8.679 0.095 RESID 159 (A): N 118.565 118.565 124.915 -6.350 RESID 159 (A): HA 4.657 4.657 5.030 -0.373 RESID 159 (A): H 6.114 6.114 8.043 -1.929 RESID 160 (F): N 118.042 118.042 122.114 -4.072 RESID 160 (F): HA 4.481 4.481 4.655 -0.174 RESID 160 (F): H 7.897 7.897 8.492 -0.595 RESID 161 (A): N 123.548 123.548 125.922 -2.374 RESID 161 (A): HA 4.483 4.483 4.386 0.096 RESID 161 (A): H 8.089 8.089 8.468 -0.379 RESID 162 (P): HA 2.871 2.871 2.990 -0.119 RESID 163 (G): N 107.255 107.255 108.889 -1.634 RESID 163 (G): H 5.992 5.992 7.150 -1.158 RESID 165 (G): H 9.149 9.149 8.291 0.858 RESID 166 (L): HA 4.153 4.153 4.203 -0.050 RESID 167 (G): N 103.338 103.338 103.767 -0.429 RESID 167 (G): H 7.774 7.774 7.083 0.691 RESID 168 (G): N 121.031 121.031 107.684 13.347 RESID 168 (G): H 7.685 7.685 8.160 -0.475 RESID 169 (D): N 123.703 123.703 121.680 2.023 RESID 169 (D): H 8.578 8.578 7.749 0.829 RESID 170 (A): N 119.569 119.569 121.119 -1.550 RESID 170 (A): HA 4.704 4.704 4.862 -0.158 RESID 170 (A): H 8.371 8.371 8.324 0.047 RESID 171 (H): N 120.286 120.286 120.815 -0.529 RESID 171 (H): HA 5.730 5.730 5.040 0.690 RESID 171 (H): H 8.513 8.513 8.506 0.007 RESID 172 (F): N 120.919 120.919 123.409 -2.490 RESID 172 (F): H 8.457 8.457 8.355 0.102 RESID 173 (D): N 123.993 123.993 121.639 2.354 RESID 173 (D): HA 3.896 3.896 5.066 -1.170 RESID 173 (D): H 7.915 7.915 8.540 -0.625 RESID 174 (E): N 132.684 132.684 127.560 5.124 RESID 174 (E): H 9.461 9.461 9.034 0.427 RESID 175 (D): N 117.313 117.313 119.244 -1.931 RESID 175 (D): HA 4.797 4.797 4.715 0.082 RESID 175 (D): H 8.756 8.756 8.219 0.537 RESID 176 (E): N 116.511 116.511 119.361 -2.850 RESID 176 (E): H 7.154 7.154 7.766 -0.612 RESID 177 (R): N 121.920 121.920 125.624 -3.704 RESID 177 (R): HA 4.625 4.625 4.445 0.180 RESID 177 (R): H 7.555 7.555 8.127 -0.572 RESID 178 (W): N 129.182 129.182 125.457 3.725 RESID 178 (W): HA 5.113 5.113 5.456 -0.343 RESID 178 (W): H 8.788 8.788 8.678 0.110 RESID 179 (T): N 112.874 112.874 112.172 0.702 RESID 179 (T): HA 5.015 5.015 4.705 0.310 RESID 179 (T): H 8.946 8.946 8.781 0.165 RESID 180 (D): N 121.969 121.969 121.174 0.795 RESID 180 (D): HA 4.422 4.422 5.011 -0.589 RESID 180 (D): H 8.478 8.478 8.923 -0.445 RESID 181 (G): N 110.059 110.059 108.212 1.847 RESID 181 (G): H 8.572 8.572 8.440 0.132 RESID 182 (S): N 115.564 115.564 115.537 0.027 RESID 182 (S): HA 4.599 4.599 4.733 -0.134 RESID 182 (S): H 8.173 8.173 7.870 0.303 RESID 183 (S): N 117.066 117.066 115.425 1.641 RESID 183 (S): H 7.819 7.819 8.061 -0.242 RESID 184 (L): N 121.954 121.954 118.044 3.910 RESID 184 (L): HA 4.362 4.362 4.561 -0.199 RESID 184 (L): H 8.104 8.104 7.737 0.367 RESID 185 (G): N 108.989 108.989 106.113 2.876 RESID 185 (G): H 7.954 7.954 7.375 0.579 RESID 186 (I): N 123.084 123.084 120.321 2.763 RESID 186 (I): HA 3.779 3.779 4.376 -0.597 RESID 186 (I): H 8.878 8.878 7.895 0.983 RESID 187 (N): N 126.999 126.999 125.906 1.093 RESID 187 (N): HA 4.396 4.396 4.868 -0.472 RESID 187 (N): H 8.575 8.575 8.415 0.160 RESID 188 (F): N 129.819 129.819 128.847 0.972 RESID 188 (F): HA 4.591 4.591 4.613 -0.022 RESID 188 (F): H 9.365 9.365 8.659 0.706 RESID 189 (L): N 119.292 119.292 121.317 -2.025 RESID 189 (L): HA 3.833 3.833 3.865 -0.032 RESID 189 (L): H 8.551 8.551 8.274 0.277 RESID 191 (A): N 120.347 120.347 123.258 -2.911 RESID 191 (A): HA 4.297 4.297 4.109 0.188 RESID 191 (A): H 7.973 7.973 7.838 0.135 RESID 192 (A): N 121.365 121.365 121.326 0.039 RESID 192 (A): HA 4.017 4.017 4.088 -0.071 RESID 192 (A): H 9.258 9.258 8.627 0.631 RESID 193 (T): N 117.027 117.027 114.425 2.602 RESID 193 (T): HA 3.825 3.825 4.055 -0.230 RESID 193 (T): H 8.209 8.209 8.050 0.159 RESID 194 (H): N 120.231 120.231 119.984 0.247 RESID 194 (H): HA 4.233 4.233 4.568 -0.335 RESID 194 (H): H 7.805 7.805 7.642 0.163 RESID 195 (A): N 121.346 121.346 122.078 -0.732 RESID 195 (A): HA 4.180 4.180 4.253 -0.073 RESID 195 (A): H 8.693 8.693 7.931 0.762 RESID 196 (L): N 114.951 114.951 114.786 0.165 RESID 196 (L): HA 4.158 4.158 4.376 -0.218 RESID 196 (L): H 8.714 8.714 8.193 0.521 RESID 197 (G): N 107.954 107.954 106.145 1.809 RESID 197 (G): H 7.540 7.540 7.765 -0.225 RESID 198 (H): N 121.996 121.996 121.341 0.655 RESID 198 (H): HA 4.809 4.809 4.358 0.451 RESID 198 (H): H 7.205 7.205 7.421 -0.216 RESID 199 (S): N 118.570 118.570 115.043 3.527 RESID 199 (S): HA 4.448 4.448 4.456 -0.008 RESID 199 (S): H 7.886 7.886 8.311 -0.425 RESID 200 (L): N 114.779 114.779 115.631 -0.852 RESID 200 (L): H 7.106 7.106 7.087 0.019 RESID 201 (G): N 108.350 108.350 106.861 1.489 RESID 201 (G): H 8.213 8.213 7.929 0.284 RESID 202 (M): N 119.623 119.623 120.187 -0.564 RESID 202 (M): HA 4.484 4.484 4.559 -0.075 RESID 202 (M): H 8.189 8.189 7.365 0.824 RESID 203 (G): N 109.770 109.770 108.055 1.715 RESID 203 (G): H 8.413 8.413 8.259 0.154 RESID 204 (H): N 115.793 115.793 117.443 -1.650 RESID 204 (H): HA 5.374 5.374 4.990 0.384 RESID 204 (H): H 8.383 8.383 8.495 -0.112 RESID 205 (S): N 115.497 115.497 115.569 -0.072 RESID 205 (S): HA 4.721 4.721 4.719 0.002 RESID 205 (S): H 7.223 7.223 8.530 -1.307 RESID 206 (S): N 119.268 119.268 116.552 2.716 RESID 206 (S): HA 3.721 3.721 4.696 -0.975 RESID 206 (S): H 8.290 8.290 8.799 -0.509 RESID 207 (D): N 126.656 126.656 123.202 3.454 RESID 207 (D): H 8.541 8.541 7.576 0.965 RESID 209 (N): N 115.911 115.911 115.072 0.839 RESID 209 (N): HA 4.616 4.616 4.498 0.118 RESID 209 (N): H 8.374 8.374 7.890 0.484 RESID 210 (A): N 124.929 124.929 121.976 2.953 RESID 210 (A): HA 4.154 4.154 4.367 -0.213 RESID 210 (A): H 8.182 8.182 7.223 0.959 RESID 211 (V): N 130.383 130.383 120.394 9.989 RESID 211 (V): HA 4.250 4.250 3.730 0.520 RESID 211 (V): H 11.554 11.554 8.667 2.887 RESID 212 (M): N 113.319 113.319 116.893 -3.574 RESID 212 (M): H 7.741 7.741 8.143 -0.402 RESID 213 (Y): N 130.006 130.006 122.517 7.489 RESID 213 (Y): H 7.899 7.899 7.654 0.245 RESID 215 (T): N 104.747 104.747 110.125 -5.378 RESID 215 (T): HA 4.404 4.404 4.206 0.198 RESID 215 (T): H 6.402 6.402 7.910 -1.508 RESID 216 (Y): N 124.699 124.699 121.905 2.794 RESID 216 (Y): H 8.341 8.341 7.886 0.455 RESID 217 (G): N 116.288 116.288 108.646 7.642 RESID 217 (G): H 7.685 7.685 7.779 -0.094 RESID 218 (N): N 119.920 119.920 116.507 3.413 RESID 218 (N): HA 4.620 4.620 4.885 -0.265 RESID 218 (N): H 8.221 8.221 8.637 -0.416 RESID 219 (G): N 109.601 109.601 107.479 2.122 RESID 219 (G): H 8.072 8.072 7.909 0.163 RESID 220 (D): N 123.006 123.006 120.721 2.285 RESID 220 (D): H 8.280 8.280 8.225 0.055 RESID 222 (Q): N 116.642 116.642 122.596 -5.954 RESID 222 (Q): H 8.215 8.215 8.557 -0.342 RESID 223 (N): N 118.361 118.361 118.266 0.095 RESID 223 (N): H 7.970 7.970 8.270 -0.300 RESID 225 (K): N 122.215 122.215 125.353 -3.138 RESID 225 (K): HA 4.416 4.416 4.529 -0.113 RESID 225 (K): H 7.656 7.656 7.545 0.111 RESID 226 (L): N 119.165 119.165 121.302 -2.137 RESID 226 (L): HA 4.088 4.088 4.560 -0.472 RESID 226 (L): H 7.984 7.984 8.233 -0.249 RESID 227 (S): N 120.520 120.520 117.336 3.184 RESID 227 (S): HA 4.676 4.676 4.574 0.102 RESID 227 (S): H 9.646 9.646 8.491 1.155 RESID 228 (Q): HA 4.674 4.674 4.296 0.378 RESID 229 (D): HA 4.374 4.374 4.423 -0.049 RESID 229 (D): H 8.113 8.113 8.322 -0.209 RESID 230 (D): N 119.878 119.878 117.848 2.030 RESID 230 (D): HA 4.338 4.338 4.549 -0.211 RESID 230 (D): H 7.397 7.397 7.643 -0.246 RESID 231 (I): N 120.389 120.389 118.933 1.456 RESID 231 (I): HA 3.655 3.655 3.992 -0.337 RESID 231 (I): H 8.100 8.100 7.641 0.459 RESID 232 (K): N 119.084 119.084 120.856 -1.772 RESID 232 (K): HA 4.095 4.095 4.002 0.093 RESID 232 (K): H 8.581 8.581 7.943 0.638 RESID 233 (G): N 106.424 106.424 106.651 -0.227 RESID 233 (G): H 8.061 8.061 7.972 0.089 RESID 234 (I): N 125.166 125.166 120.308 4.858 RESID 234 (I): H 8.517 8.517 7.940 0.577 RESID 235 (Q): N 122.969 122.969 120.029 2.940 RESID 235 (Q): HA 4.381 4.381 4.092 0.289 RESID 235 (Q): H 8.291 8.291 7.866 0.425 RESID 236 (K): N 123.770 123.770 116.078 7.692 RESID 236 (K): H 8.035 8.035 8.301 -0.266 RESID 237 (L): N 116.854 116.854 118.230 -1.376 RESID 237 (L): HA 3.959 3.959 4.121 -0.162 RESID 237 (L): H 6.886 6.886 7.295 -0.409 RESID 238 (Y): N 112.132 112.132 114.843 -2.711 RESID 238 (Y): HA 4.626 4.626 4.630 -0.004 RESID 238 (Y): H 7.459 7.459 7.633 -0.174 RESID 239 (G): N 110.898 110.898 107.999 2.899 RESID 239 (G): H 8.442 8.442 7.970 0.472 RESID 240 (K): N 114.400 114.400 120.297 -5.897 RESID 240 (K): HA 4.804 4.804 4.251 0.553 RESID 240 (K): H 7.865 7.865 8.402 -0.537 RESID 241 (R): N 123.851 123.851 122.273 1.578 RESID 241 (R): H 7.760 7.760 8.791 -1.031 RESID 242 (S): N 135.647 135.647 115.824 19.823 RESID 242 (S): H 9.158 9.158 8.510 0.648 N HA C CA CB H RESID 4 (A): 6.647 ----- ----- ----- ----- -0.369 RESID 5 (G): 2.525 ----- ----- ----- ----- 0.801 RESID 6 (G): 0.795 ----- ----- ----- ----- 0.859 RESID 7 (M): -1.608 ----- ----- ----- ----- 0.261 RESID 8 (S): 0.472 -0.158 ----- ----- ----- 0.451 RESID 9 (E): 1.927 0.091 ----- ----- ----- -0.130 RESID 10 (L): 1.587 ----- ----- ----- ----- 0.131 RESID 11 (Q): -0.114 0.149 ----- ----- ----- 0.066 RESID 12 (W): -1.323 ----- ----- ----- ----- 0.558 RESID 13 (E): 2.402 ----- ----- ----- ----- 0.428 RESID 14 (Q): 3.177 0.148 ----- ----- ----- 0.389 RESID 15 (A): 1.925 0.208 ----- ----- ----- 0.914 RESID 16 (Q): -0.632 -0.147 ----- ----- ----- 0.723 RESID 17 (D): 2.270 0.047 ----- ----- ----- -0.294 RESID 18 (Y): 2.218 ----- ----- ----- ----- 1.047 RESID 19 (L): -0.787 1.047 ----- ----- ----- 0.536 RESID 20 (K): 9.668 -0.042 ----- ----- ----- 1.359 RESID 21 (R): -1.953 -0.301 ----- ----- ----- 0.518 RESID 22 (F): -3.234 ----- ----- ----- ----- 0.708 RESID 23 (Y): 0.547 ----- ----- ----- ----- -0.579 RESID 24 (L): -3.870 0.137 ----- ----- ----- -0.518 RESID 25 (Y): 6.364 -0.438 ----- ----- ----- 0.655 RESID 26 (D): 6.642 -0.459 ----- ----- ----- -0.160 RESID 28 (E): 1.109 0.014 ----- ----- ----- -0.469 RESID 29 (T): 0.297 -0.163 ----- ----- ----- -0.209 RESID 30 (K): 0.354 0.030 ----- ----- ----- 0.892 RESID 32 (A): -1.066 0.192 ----- ----- ----- -0.296 RESID 33 (N): -0.011 0.185 ----- ----- ----- 0.255 RESID 34 (S): 0.213 0.363 ----- ----- ----- 0.413 RESID 35 (L): 1.969 -0.411 ----- ----- ----- -0.485 RESID 36 (E): 0.542 0.036 ----- ----- ----- -0.134 RESID 37 (A): -1.366 0.075 ----- ----- ----- 0.217 RESID 38 (K): -0.379 0.406 ----- ----- ----- 0.482 RESID 39 (L): 3.229 -0.039 ----- ----- ----- 0.248 RESID 40 (K): 0.377 0.808 ----- ----- ----- 0.388 RESID 41 (E): 2.335 -0.145 ----- ----- ----- -0.075 RESID 42 (M): 3.710 -0.080 ----- ----- ----- -0.908 RESID 43 (Q): 2.422 -0.200 ----- ----- ----- 0.902 RESID 44 (K): -2.023 -0.054 ----- ----- ----- 0.937 RESID 45 (F): 4.937 -0.484 ----- ----- ----- -0.185 RESID 46 (F): -4.683 -0.052 ----- ----- ----- 0.026 RESID 47 (G): 3.159 ----- ----- ----- ----- -0.304 RESID 48 (L): -0.092 ----- ----- ----- ----- 1.066 RESID 49 (P): ----- -0.212 ----- ----- ----- ----- RESID 50 (I): 6.061 ----- ----- ----- ----- 0.863 RESID 51 (T): -0.897 ----- ----- ----- ----- -0.704 RESID 52 (G): -1.859 ----- ----- ----- ----- 0.042 RESID 53 (M): -3.853 -0.654 ----- ----- ----- -0.238 RESID 54 (L): -4.147 -0.954 ----- ----- ----- -0.402 RESID 55 (N): -5.398 -0.292 ----- ----- ----- -1.679 RESID 56 (S): 1.330 0.385 ----- ----- ----- -0.760 RESID 57 (R): 0.395 0.198 ----- ----- ----- -0.047 RESID 58 (V): 0.612 -0.352 ----- ----- ----- -0.059 RESID 59 (I): -0.818 0.010 ----- ----- ----- -0.198 RESID 60 (E): -1.027 ----- ----- ----- ----- -0.084 RESID 61 (I): 5.805 0.074 ----- ----- ----- -0.039 RESID 62 (M): 1.330 -0.784 ----- ----- ----- 0.445 RESID 63 (Q): -0.247 -0.401 ----- ----- ----- -0.583 RESID 64 (K): -0.551 0.022 ----- ----- ----- -0.260 RESID 66 (R): -6.862 0.147 ----- ----- ----- 0.443 RESID 67 (C): 3.726 -0.622 ----- ----- ----- -0.400 RESID 68 (G): 7.335 ----- ----- ----- ----- 1.127 RESID 69 (V): 12.849 -0.828 ----- ----- ----- 2.161 RESID 71 (D): -7.939 -0.066 ----- ----- ----- -0.024 RESID 72 (V): -4.382 0.092 ----- ----- ----- -0.912 RESID 73 (A): -1.712 -0.004 ----- ----- ----- -0.330 RESID 74 (E): -3.614 -0.396 ----- ----- ----- 0.521 RESID 75 (Y): 1.598 0.239 ----- ----- ----- -0.681 RESID 76 (S): 1.656 ----- ----- ----- ----- -0.939 RESID 77 (L): 3.553 -0.613 ----- ----- ----- 0.576 RESID 78 (F): -1.150 -0.206 ----- ----- ----- -0.760 RESID 79 (P): ----- 0.001 ----- ----- ----- ----- RESID 80 (N): -4.451 -0.016 ----- ----- ----- -0.002 RESID 81 (S): ----- 0.081 ----- ----- ----- ----- RESID 83 (K): -5.752 -0.351 ----- ----- ----- -0.571 RESID 84 (W): -0.018 -0.756 ----- ----- ----- -1.027 RESID 85 (T): -2.584 0.245 ----- ----- ----- 0.124 RESID 86 (S): 3.599 0.085 ----- ----- ----- 0.134 RESID 87 (K): 1.257 -0.253 ----- ----- ----- -0.100 RESID 88 (V): -3.098 0.359 ----- ----- ----- 0.318 RESID 89 (V): 3.244 -0.314 ----- ----- ----- -0.406 RESID 90 (T): 3.339 -0.015 ----- ----- ----- 0.784 RESID 91 (Y): -1.634 -0.089 ----- ----- ----- -0.401 RESID 92 (R): -2.031 -0.147 ----- ----- ----- -0.534 RESID 93 (I): 2.088 0.008 ----- ----- ----- -0.092 RESID 94 (V): -1.202 -0.337 ----- ----- ----- 0.232 RESID 95 (S): -1.258 -0.004 ----- ----- ----- -0.318 RESID 96 (Y): -0.823 ----- ----- ----- ----- 0.679 RESID 98 (R): 6.513 0.208 ----- ----- ----- 0.523 RESID 99 (D): 0.353 -0.090 ----- ----- ----- 0.227 RESID 100 (L): -0.880 0.275 ----- ----- ----- -0.528 RESID 102 (H): ----- 0.669 ----- ----- ----- ----- RESID 103 (I): 1.628 0.525 ----- ----- ----- 0.354 RESID 104 (T): 7.728 -0.188 ----- ----- ----- -1.049 RESID 105 (V): 1.042 -0.399 ----- ----- ----- -0.143 RESID 106 (D): 0.304 ----- ----- ----- ----- 0.319 RESID 107 (R): 3.988 -0.070 ----- ----- ----- 0.928 RESID 108 (L): 1.940 -0.065 ----- ----- ----- 1.212 RESID 109 (V): 2.483 -0.166 ----- ----- ----- 0.239 RESID 110 (S): -3.575 0.451 ----- ----- ----- -0.153 RESID 111 (K): 0.811 0.104 ----- ----- ----- 0.429 RESID 112 (A): 1.817 0.019 ----- ----- ----- 0.201 RESID 113 (L): -2.014 -0.088 ----- ----- ----- 0.457 RESID 114 (N): -0.693 0.114 ----- ----- ----- 0.233 RESID 115 (M): 3.603 -0.147 ----- ----- ----- 0.039 RESID 116 (W): -0.201 -0.280 ----- ----- ----- -0.821 RESID 117 (G): -4.261 ----- ----- ----- ----- 0.988 RESID 118 (K): -1.799 0.050 ----- ----- ----- -0.106 RESID 119 (E): -3.110 0.425 ----- ----- ----- -0.586 RESID 120 (I): -5.579 0.501 ----- ----- ----- -0.282 RESID 121 (P): ----- 0.016 ----- ----- ----- ----- RESID 122 (L): -1.876 0.106 ----- ----- ----- -1.198 RESID 123 (H): -2.167 -0.080 ----- ----- ----- -1.048 RESID 124 (F): -2.049 0.601 ----- ----- ----- -0.571 RESID 125 (R): -1.513 -0.097 ----- ----- ----- -0.412 RESID 126 (K): 3.343 -0.268 ----- ----- ----- -0.122 RESID 127 (V): -0.998 0.397 ----- ----- ----- 0.437 RESID 128 (V): 1.316 -0.169 ----- ----- ----- 0.566 RESID 129 (W): 0.563 -0.235 ----- ----- ----- 0.038 RESID 130 (G): -1.762 ----- ----- ----- ----- -0.154 RESID 131 (T): 1.979 -0.189 ----- ----- ----- 0.020 RESID 132 (A): 1.139 -0.057 ----- ----- ----- -0.235 RESID 133 (D): 2.975 -0.135 ----- ----- ----- -0.194 RESID 134 (I): 3.648 -0.389 ----- ----- ----- 0.548 RESID 135 (M): -0.416 0.164 ----- ----- ----- -2.514 RESID 136 (I): -0.954 1.151 ----- ----- ----- -0.086 RESID 137 (G): -2.680 ----- ----- ----- ----- 0.279 RESID 138 (F): -1.185 0.097 ----- ----- ----- -1.085 RESID 139 (A): 0.016 0.049 ----- ----- ----- -0.253 RESID 140 (R): -1.021 0.348 ----- ----- ----- -0.101 RESID 141 (G): -0.107 ----- ----- ----- ----- -0.249 RESID 143 (H): 4.191 ----- ----- ----- ----- 0.962 RESID 145 (D): -4.750 -0.087 ----- ----- ----- -1.021 RESID 146 (S): ----- -0.408 ----- ----- ----- -0.336 RESID 147 (Y): 1.919 0.521 ----- ----- ----- -0.930 RESID 149 (F): 1.629 ----- ----- ----- ----- -0.350 RESID 150 (D): -1.214 0.766 ----- ----- ----- 0.348 RESID 151 (G): 4.596 ----- ----- ----- ----- 0.881 RESID 152 (P): ----- -0.398 ----- ----- ----- ----- RESID 153 (G): 4.275 ----- ----- ----- ----- 3.012 RESID 154 (N): 2.453 -0.221 ----- ----- ----- 0.851 RESID 155 (T): 4.009 1.201 ----- ----- ----- 1.264 RESID 156 (L): 4.860 -0.110 ----- ----- ----- 0.146 RESID 157 (A): -5.327 0.242 ----- ----- ----- 0.005 RESID 158 (H): -3.553 -0.032 ----- ----- ----- 0.095 RESID 159 (A): -6.350 -0.373 ----- ----- ----- -1.929 RESID 160 (F): -4.072 -0.174 ----- ----- ----- -0.595 RESID 161 (A): -2.374 0.096 ----- ----- ----- -0.379 RESID 162 (P): ----- -0.119 ----- ----- ----- ----- RESID 163 (G): -1.634 ----- ----- ----- ----- -1.158 RESID 165 (G): ----- ----- ----- ----- ----- 0.858 RESID 166 (L): ----- -0.050 ----- ----- ----- ----- RESID 167 (G): -0.429 ----- ----- ----- ----- 0.691 RESID 168 (G): 13.347 ----- ----- ----- ----- -0.475 RESID 169 (D): 2.023 ----- ----- ----- ----- 0.829 RESID 170 (A): -1.550 -0.158 ----- ----- ----- 0.047 RESID 171 (H): -0.529 0.690 ----- ----- ----- 0.007 RESID 172 (F): -2.490 ----- ----- ----- ----- 0.102 RESID 173 (D): 2.354 -1.170 ----- ----- ----- -0.625 RESID 174 (E): 5.124 ----- ----- ----- ----- 0.427 RESID 175 (D): -1.931 0.082 ----- ----- ----- 0.537 RESID 176 (E): -2.850 ----- ----- ----- ----- -0.612 RESID 177 (R): -3.704 0.180 ----- ----- ----- -0.572 RESID 178 (W): 3.725 -0.343 ----- ----- ----- 0.110 RESID 179 (T): 0.702 0.310 ----- ----- ----- 0.165 RESID 180 (D): 0.795 -0.589 ----- ----- ----- -0.445 RESID 181 (G): 1.847 ----- ----- ----- ----- 0.132 RESID 182 (S): 0.027 -0.134 ----- ----- ----- 0.303 RESID 183 (S): 1.641 ----- ----- ----- ----- -0.242 RESID 184 (L): 3.910 -0.199 ----- ----- ----- 0.367 RESID 185 (G): 2.876 ----- ----- ----- ----- 0.579 RESID 186 (I): 2.763 -0.597 ----- ----- ----- 0.983 RESID 187 (N): 1.093 -0.472 ----- ----- ----- 0.160 RESID 188 (F): 0.972 -0.022 ----- ----- ----- 0.706 RESID 189 (L): -2.025 -0.032 ----- ----- ----- 0.277 RESID 191 (A): -2.911 0.188 ----- ----- ----- 0.135 RESID 192 (A): 0.039 -0.071 ----- ----- ----- 0.631 RESID 193 (T): 2.602 -0.230 ----- ----- ----- 0.159 RESID 194 (H): 0.247 -0.335 ----- ----- ----- 0.163 RESID 195 (A): -0.732 -0.073 ----- ----- ----- 0.762 RESID 196 (L): 0.165 -0.218 ----- ----- ----- 0.521 RESID 197 (G): 1.809 ----- ----- ----- ----- -0.225 RESID 198 (H): 0.655 0.451 ----- ----- ----- -0.216 RESID 199 (S): 3.527 -0.008 ----- ----- ----- -0.425 RESID 200 (L): -0.852 ----- ----- ----- ----- 0.019 RESID 201 (G): 1.489 ----- ----- ----- ----- 0.284 RESID 202 (M): -0.564 -0.075 ----- ----- ----- 0.824 RESID 203 (G): 1.715 ----- ----- ----- ----- 0.154 RESID 204 (H): -1.650 0.384 ----- ----- ----- -0.112 RESID 205 (S): -0.072 0.002 ----- ----- ----- -1.307 RESID 206 (S): 2.716 -0.975 ----- ----- ----- -0.509 RESID 207 (D): 3.454 ----- ----- ----- ----- 0.965 RESID 209 (N): 0.839 0.118 ----- ----- ----- 0.484 RESID 210 (A): 2.953 -0.213 ----- ----- ----- 0.959 RESID 211 (V): 9.989 0.520 ----- ----- ----- 2.887 RESID 212 (M): -3.574 ----- ----- ----- ----- -0.402 RESID 213 (Y): 7.489 ----- ----- ----- ----- 0.245 RESID 215 (T): -5.378 0.198 ----- ----- ----- -1.508 RESID 216 (Y): 2.794 ----- ----- ----- ----- 0.455 RESID 217 (G): 7.642 ----- ----- ----- ----- -0.094 RESID 218 (N): 3.413 -0.265 ----- ----- ----- -0.416 RESID 219 (G): 2.122 ----- ----- ----- ----- 0.163 RESID 220 (D): 2.285 ----- ----- ----- ----- 0.055 RESID 222 (Q): -5.954 ----- ----- ----- ----- -0.342 RESID 223 (N): 0.095 ----- ----- ----- ----- -0.300 RESID 225 (K): -3.138 -0.113 ----- ----- ----- 0.111 RESID 226 (L): -2.137 -0.472 ----- ----- ----- -0.249 RESID 227 (S): 3.184 0.102 ----- ----- ----- 1.155 RESID 228 (Q): ----- 0.378 ----- ----- ----- ----- RESID 229 (D): ----- -0.049 ----- ----- ----- -0.209 RESID 230 (D): 2.030 -0.211 ----- ----- ----- -0.246 RESID 231 (I): 1.456 -0.337 ----- ----- ----- 0.459 RESID 232 (K): -1.772 0.093 ----- ----- ----- 0.638 RESID 233 (G): -0.227 ----- ----- ----- ----- 0.089 RESID 234 (I): 4.858 ----- ----- ----- ----- 0.577 RESID 235 (Q): 2.940 0.289 ----- ----- ----- 0.425 RESID 236 (K): 7.692 ----- ----- ----- ----- -0.266 RESID 237 (L): -1.376 -0.162 ----- ----- ----- -0.409 RESID 238 (Y): -2.711 -0.004 ----- ----- ----- -0.174 RESID 239 (G): 2.899 ----- ----- ----- ----- 0.472 RESID 240 (K): -5.897 0.553 ----- ----- ----- -0.537 RESID 241 (R): 1.578 ----- ----- ----- ----- -1.031 RESID 242 (S): 19.823 ----- ----- ----- ----- 0.648 DATA CS_STAT_INFO N RMS: 3.697 ppm Count: 212 Average Difference: -0.653 +/- 3.648 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 205 Average Difference: 0.043 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 215 Average Difference: -0.061 +/- 0.689 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 119.677 2.013 RESID 3 (E): H 8.332 8.332 8.560 -0.228 RESID 4 (A): N 124.526 124.526 122.928 1.598 RESID 4 (A): H 8.111 8.111 7.845 0.266 RESID 5 (G): N 108.229 108.229 106.519 1.710 RESID 5 (G): H 8.286 8.286 7.703 0.583 RESID 6 (G): N 108.867 108.867 107.802 1.065 RESID 6 (G): H 8.239 8.239 8.028 0.211 RESID 7 (M): N 119.984 119.984 119.925 0.059 RESID 7 (M): H 8.044 8.044 7.490 0.554 RESID 8 (S): N 118.771 118.771 116.170 2.601 RESID 8 (S): HA 4.239 4.239 4.436 -0.197 RESID 8 (S): H 8.738 8.738 8.234 0.504 RESID 9 (E): N 122.551 122.551 119.520 3.031 RESID 9 (E): HA 4.252 4.252 4.289 -0.037 RESID 9 (E): H 8.919 8.919 8.703 0.216 RESID 10 (L): N 120.638 120.638 119.914 0.724 RESID 10 (L): H 8.017 8.017 8.137 -0.120 RESID 11 (Q): N 119.889 119.889 117.322 2.567 RESID 11 (Q): HA 4.134 4.134 3.993 0.141 RESID 11 (Q): H 7.807 7.807 8.308 -0.501 RESID 12 (W): N 120.951 120.951 122.121 -1.170 RESID 12 (W): H 8.202 8.202 8.112 0.090 RESID 13 (E): N 121.870 121.870 121.319 0.551 RESID 13 (E): H 8.436 8.436 7.827 0.609 RESID 14 (Q): N 120.646 120.646 117.604 3.042 RESID 14 (Q): HA 4.169 4.169 4.076 0.093 RESID 14 (Q): H 8.159 8.159 8.261 -0.102 RESID 15 (A): N 123.216 123.216 121.892 1.324 RESID 15 (A): HA 4.338 4.338 3.962 0.376 RESID 15 (A): H 8.355 8.355 7.427 0.928 RESID 16 (Q): N 117.766 117.766 117.766 0.000 RESID 16 (Q): HA 3.705 3.705 4.014 -0.309 RESID 16 (Q): H 8.440 8.440 8.440 0.000 RESID 17 (D): N 120.090 120.090 119.447 0.643 RESID 17 (D): HA 4.463 4.463 4.488 -0.025 RESID 17 (D): H 7.899 7.899 8.540 -0.641 RESID 18 (Y): N 122.296 122.296 120.878 1.418 RESID 18 (Y): H 8.264 8.264 7.553 0.711 RESID 19 (L): N 117.675 117.675 114.474 3.201 RESID 19 (L): HA 4.125 4.125 3.002 1.123 RESID 19 (L): H 8.687 8.687 7.524 1.163 RESID 20 (K): N 124.620 124.620 118.376 6.244 RESID 20 (K): HA 4.143 4.143 4.094 0.049 RESID 20 (K): H 8.790 8.790 7.490 1.300 RESID 21 (R): N 117.608 117.608 118.969 -1.361 RESID 21 (R): HA 3.697 3.697 4.136 -0.439 RESID 21 (R): H 7.835 7.835 7.372 0.463 RESID 22 (F): N 112.136 112.136 116.941 -4.805 RESID 22 (F): H 8.003 8.003 7.649 0.354 RESID 23 (Y): N 116.244 116.244 116.662 -0.418 RESID 23 (Y): H 7.678 7.678 7.781 -0.103 RESID 24 (L): N 115.582 115.582 119.895 -4.313 RESID 24 (L): HA 4.135 4.135 4.118 0.017 RESID 24 (L): H 7.238 7.238 8.344 -1.106 RESID 25 (Y): N 119.996 119.996 118.474 1.522 RESID 25 (Y): HA 4.405 4.405 4.882 -0.477 RESID 25 (Y): H 7.826 7.826 7.745 0.081 RESID 26 (D): N 129.292 129.292 123.826 5.466 RESID 26 (D): HA 4.461 4.461 4.647 -0.186 RESID 26 (D): H 8.121 8.121 7.983 0.138 RESID 28 (E): N 122.115 122.115 121.359 0.756 RESID 28 (E): HA 4.281 4.281 4.114 0.167 RESID 28 (E): H 8.262 8.262 7.638 0.624 RESID 29 (T): N 114.171 114.171 114.317 -0.146 RESID 29 (T): HA 4.222 4.222 4.177 0.045 RESID 29 (T): H 7.496 7.496 7.413 0.083 RESID 30 (K): N 123.019 123.019 119.815 3.204 RESID 30 (K): HA 4.218 4.218 4.456 -0.238 RESID 30 (K): H 8.154 8.154 7.426 0.728 RESID 32 (A): N 126.481 126.481 128.206 -1.725 RESID 32 (A): HA 4.250 4.250 3.928 0.322 RESID 32 (A): H 8.424 8.424 8.783 -0.359 RESID 33 (N): N 116.834 116.834 114.861 1.973 RESID 33 (N): HA 4.698 4.698 4.619 0.079 RESID 33 (N): H 8.312 8.312 8.356 -0.044 RESID 34 (S): N 116.960 116.960 117.378 -0.418 RESID 34 (S): HA 4.522 4.522 4.314 0.208 RESID 34 (S): H 8.112 8.112 7.742 0.370 RESID 35 (L): N 125.335 125.335 121.750 3.585 RESID 35 (L): HA 3.551 3.551 4.186 -0.635 RESID 35 (L): H 8.324 8.324 8.757 -0.433 RESID 36 (E): N 119.302 119.302 120.488 -1.186 RESID 36 (E): HA 3.943 3.943 3.921 0.022 RESID 36 (E): H 8.239 8.239 7.848 0.391 RESID 37 (A): N 120.683 120.683 121.007 -0.324 RESID 37 (A): HA 4.047 4.047 4.137 -0.090 RESID 37 (A): H 7.898 7.898 7.486 0.412 RESID 38 (K): N 119.470 119.470 119.648 -0.178 RESID 38 (K): HA 4.333 4.333 4.005 0.328 RESID 38 (K): H 8.217 8.217 7.962 0.255 RESID 39 (L): N 122.664 122.664 119.375 3.289 RESID 39 (L): HA 3.914 3.914 4.008 -0.094 RESID 39 (L): H 8.658 8.658 7.973 0.685 RESID 40 (K): N 118.301 118.301 115.107 3.194 RESID 40 (K): HA 4.673 4.673 4.382 0.291 RESID 40 (K): H 8.221 8.221 7.690 0.531 RESID 41 (E): N 121.462 121.462 121.261 0.201 RESID 41 (E): HA 4.068 4.068 4.281 -0.213 RESID 41 (E): H 7.736 7.736 7.664 0.072 RESID 42 (M): N 123.761 123.761 119.789 3.972 RESID 42 (M): HA 4.046 4.046 4.158 -0.112 RESID 42 (M): H 7.672 7.672 8.590 -0.918 RESID 43 (Q): N 120.035 120.035 117.630 2.405 RESID 43 (Q): HA 3.796 3.796 4.103 -0.307 RESID 43 (Q): H 8.904 8.904 8.263 0.641 RESID 44 (K): N 119.131 119.131 120.270 -1.139 RESID 44 (K): HA 4.052 4.052 4.064 -0.012 RESID 44 (K): H 8.511 8.511 8.055 0.456 RESID 45 (F): N 123.544 123.544 119.604 3.940 RESID 45 (F): HA 3.850 3.850 4.139 -0.289 RESID 45 (F): H 8.438 8.438 7.632 0.806 RESID 46 (F): N 112.789 112.789 114.864 -2.075 RESID 46 (F): HA 4.582 4.582 4.323 0.259 RESID 46 (F): H 8.273 8.273 7.792 0.481 RESID 47 (G): N 110.408 110.408 107.473 2.935 RESID 47 (G): H 7.922 7.922 8.053 -0.131 RESID 48 (L): N 121.853 121.853 122.760 -0.907 RESID 48 (L): H 8.747 8.747 7.732 1.015 RESID 49 (P): HA 4.201 4.201 4.343 -0.142 RESID 50 (I): N 127.000 127.000 121.331 5.669 RESID 50 (I): H 8.529 8.529 7.484 1.045 RESID 51 (T): N 116.519 116.519 117.449 -0.930 RESID 51 (T): H 7.980 7.980 8.459 -0.479 RESID 52 (G): N 112.725 112.725 115.063 -2.338 RESID 52 (G): H 9.483 9.483 9.706 -0.223 RESID 53 (M): N 116.735 116.735 120.362 -3.627 RESID 53 (M): HA 4.044 4.044 4.595 -0.551 RESID 53 (M): H 7.969 7.969 7.748 0.221 RESID 54 (L): N 122.602 122.602 126.604 -4.002 RESID 54 (L): HA 3.706 3.706 4.605 -0.899 RESID 54 (L): H 7.926 7.926 8.490 -0.564 RESID 55 (N): N 115.755 115.755 120.411 -4.656 RESID 55 (N): HA 4.740 4.740 4.850 -0.110 RESID 55 (N): H 6.555 6.555 8.564 -2.009 RESID 56 (S): N 121.450 121.450 115.319 6.131 RESID 56 (S): HA 4.662 4.662 4.209 0.453 RESID 56 (S): H 8.205 8.205 8.859 -0.654 RESID 57 (R): N 123.219 123.219 121.975 1.244 RESID 57 (R): HA 4.206 4.206 4.123 0.083 RESID 57 (R): H 7.883 7.883 8.116 -0.233 RESID 58 (V): N 118.843 118.843 119.357 -0.514 RESID 58 (V): HA 3.300 3.300 3.682 -0.382 RESID 58 (V): H 7.594 7.594 7.408 0.186 RESID 59 (I): N 119.212 119.212 117.873 1.339 RESID 59 (I): HA 3.469 3.469 3.635 -0.166 RESID 59 (I): H 7.326 7.326 7.310 0.016 RESID 60 (E): N 119.544 119.544 121.027 -1.483 RESID 60 (E): H 7.880 7.880 7.687 0.193 RESID 61 (I): N 118.812 118.812 112.800 6.012 RESID 61 (I): HA 3.442 3.442 3.530 -0.088 RESID 61 (I): H 7.217 7.217 7.138 0.079 RESID 62 (M): N 120.202 120.202 117.780 2.422 RESID 62 (M): HA 3.419 3.419 4.222 -0.803 RESID 62 (M): H 7.820 7.820 7.317 0.503 RESID 63 (Q): N 116.274 116.274 115.676 0.598 RESID 63 (Q): HA 4.241 4.241 4.001 0.240 RESID 63 (Q): H 7.442 7.442 7.438 0.004 RESID 64 (K): N 121.450 121.450 121.550 -0.100 RESID 64 (K): HA 4.499 4.499 4.202 0.297 RESID 64 (K): H 7.474 7.474 7.619 -0.145 RESID 66 (R): N 113.173 113.173 120.737 -7.564 RESID 66 (R): HA 4.439 4.439 4.434 0.005 RESID 66 (R): H 8.151 8.151 7.894 0.257 RESID 67 (C): N 121.794 121.794 120.062 1.732 RESID 67 (C): HA 4.420 4.420 4.595 -0.175 RESID 67 (C): H 7.709 7.709 8.490 -0.781 RESID 68 (G): N 116.255 116.255 111.244 5.011 RESID 68 (G): H 9.707 9.707 8.366 1.341 RESID 69 (V): N 126.541 126.541 114.749 11.792 RESID 69 (V): HA 3.807 3.807 3.811 -0.004 RESID 69 (V): H 9.118 9.118 6.881 2.237 RESID 71 (D): N 119.114 119.114 123.267 -4.153 RESID 71 (D): HA 4.483 4.483 4.705 -0.222 RESID 71 (D): H 8.067 8.067 8.526 -0.459 RESID 72 (V): N 112.988 112.988 118.598 -5.610 RESID 72 (V): HA 4.281 4.281 4.366 -0.085 RESID 72 (V): H 6.438 6.438 7.240 -0.802 RESID 73 (A): N 125.902 125.902 125.789 0.113 RESID 73 (A): HA 4.267 4.267 4.356 -0.089 RESID 73 (A): H 8.171 8.171 8.427 -0.256 RESID 74 (E): N 120.835 120.835 124.347 -3.512 RESID 74 (E): HA 4.083 4.083 4.502 -0.419 RESID 74 (E): H 8.385 8.385 7.861 0.524 RESID 75 (Y): N 121.820 121.820 120.095 1.725 RESID 75 (Y): HA 4.394 4.394 4.321 0.073 RESID 75 (Y): H 8.102 8.102 8.978 -0.876 RESID 76 (S): N 117.881 117.881 114.641 3.240 RESID 76 (S): H 7.718 7.718 8.481 -0.763 RESID 77 (L): N 123.835 123.835 122.349 1.486 RESID 77 (L): HA 4.092 4.092 4.510 -0.418 RESID 77 (L): H 8.033 8.033 7.833 0.200 RESID 78 (F): N 118.893 118.893 120.709 -1.816 RESID 78 (F): HA 4.845 4.845 5.030 -0.185 RESID 78 (F): H 7.822 7.822 8.027 -0.205 RESID 79 (P): HA 4.331 4.331 4.213 0.118 RESID 80 (N): N 118.184 118.184 121.638 -3.454 RESID 80 (N): HA 4.680 4.680 4.706 -0.026 RESID 80 (N): H 8.106 8.106 8.273 -0.167 RESID 81 (S): HA 4.636 4.636 4.848 -0.212 RESID 83 (K): N 114.696 114.696 118.465 -3.769 RESID 83 (K): HA 4.223 4.223 4.605 -0.382 RESID 83 (K): H 7.361 7.361 7.953 -0.592 RESID 84 (W): N 122.459 122.459 120.430 2.029 RESID 84 (W): HA 4.003 4.003 4.866 -0.863 RESID 84 (W): H 8.020 8.020 8.421 -0.401 RESID 85 (T): N 113.482 113.482 115.722 -2.240 RESID 85 (T): HA 4.586 4.586 4.175 0.411 RESID 85 (T): H 8.833 8.833 8.594 0.239 RESID 86 (S): N 117.316 117.316 113.061 4.255 RESID 86 (S): HA 4.665 4.665 4.645 0.020 RESID 86 (S): H 7.724 7.724 7.399 0.325 RESID 87 (K): N 120.411 120.411 122.787 -2.376 RESID 87 (K): HA 4.139 4.139 3.979 0.160 RESID 87 (K): H 8.312 8.312 8.499 -0.188 RESID 88 (V): N 117.674 117.674 120.005 -2.331 RESID 88 (V): HA 4.651 4.651 4.529 0.122 RESID 88 (V): H 7.425 7.425 7.252 0.173 RESID 89 (V): N 131.493 131.493 128.049 3.444 RESID 89 (V): HA 4.141 4.141 4.572 -0.431 RESID 89 (V): H 8.574 8.574 8.885 -0.311 RESID 90 (T): N 118.245 118.245 116.527 1.718 RESID 90 (T): HA 5.627 5.627 5.421 0.206 RESID 90 (T): H 9.021 9.021 8.646 0.375 RESID 91 (Y): N 118.267 118.267 116.928 1.339 RESID 91 (Y): HA 5.674 5.674 5.662 0.012 RESID 91 (Y): H 8.555 8.555 8.999 -0.444 RESID 92 (R): N 120.260 120.260 121.324 -1.064 RESID 92 (R): HA 4.646 4.646 5.026 -0.380 RESID 92 (R): H 8.513 8.513 9.226 -0.713 RESID 93 (I): N 128.361 128.361 125.344 3.017 RESID 93 (I): HA 4.619 4.619 4.651 -0.032 RESID 93 (I): H 8.878 8.878 9.023 -0.145 RESID 94 (V): N 126.374 126.374 122.501 3.873 RESID 94 (V): HA 4.000 4.000 4.566 -0.566 RESID 94 (V): H 9.492 9.492 8.973 0.519 RESID 95 (S): N 113.303 113.303 115.737 -2.434 RESID 95 (S): HA 4.705 4.705 4.911 -0.206 RESID 95 (S): H 7.431 7.431 7.913 -0.482 RESID 96 (Y): N 117.054 117.054 120.054 -3.000 RESID 96 (Y): H 8.255 8.255 8.167 0.088 RESID 98 (R): N 128.445 128.445 125.317 3.128 RESID 98 (R): HA 4.338 4.338 4.073 0.265 RESID 98 (R): H 8.964 8.964 8.329 0.635 RESID 99 (D): N 120.412 120.412 118.600 1.812 RESID 99 (D): HA 4.335 4.335 4.570 -0.235 RESID 99 (D): H 8.695 8.695 8.266 0.429 RESID 100 (L): N 116.851 116.851 120.713 -3.862 RESID 100 (L): HA 4.933 4.933 4.735 0.198 RESID 100 (L): H 6.902 6.902 7.594 -0.692 RESID 102 (H): HA 4.167 4.167 4.160 0.007 RESID 103 (I): N 115.469 115.469 114.538 0.931 RESID 103 (I): HA 4.173 4.173 3.769 0.404 RESID 103 (I): H 8.296 8.296 7.901 0.395 RESID 104 (T): N 119.413 119.413 117.069 2.344 RESID 104 (T): HA 4.019 4.019 3.954 0.065 RESID 104 (T): H 6.915 6.915 7.754 -0.839 RESID 105 (V): N 123.232 123.232 121.261 1.971 RESID 105 (V): HA 3.414 3.414 3.479 -0.065 RESID 105 (V): H 7.379 7.379 7.116 0.263 RESID 106 (D): N 120.160 120.160 119.829 0.331 RESID 106 (D): H 8.615 8.615 7.708 0.907 RESID 107 (R): N 121.041 121.041 117.403 3.638 RESID 107 (R): HA 4.090 4.090 4.069 0.021 RESID 107 (R): H 8.372 8.372 8.390 -0.018 RESID 108 (L): N 121.644 121.644 119.344 2.300 RESID 108 (L): HA 4.253 4.253 4.138 0.115 RESID 108 (L): H 8.768 8.768 7.653 1.115 RESID 109 (V): N 120.347 120.347 116.638 3.709 RESID 109 (V): HA 3.371 3.371 3.460 -0.089 RESID 109 (V): H 8.762 8.762 8.596 0.166 RESID 110 (S): N 112.949 112.949 117.579 -4.630 RESID 110 (S): HA 4.270 4.270 3.977 0.293 RESID 110 (S): H 7.605 7.605 8.028 -0.423 RESID 111 (K): N 122.434 122.434 121.280 1.154 RESID 111 (K): HA 4.042 4.042 4.047 -0.005 RESID 111 (K): H 8.146 8.146 7.880 0.266 RESID 112 (A): N 124.099 124.099 123.077 1.022 RESID 112 (A): HA 4.077 4.077 3.847 0.230 RESID 112 (A): H 8.270 8.270 7.273 0.997 RESID 113 (L): N 116.251 116.251 118.103 -1.852 RESID 113 (L): HA 3.722 3.722 3.702 0.020 RESID 113 (L): H 8.019 8.019 7.546 0.473 RESID 114 (N): N 116.659 116.659 116.388 0.271 RESID 114 (N): HA 4.529 4.529 4.578 -0.049 RESID 114 (N): H 8.197 8.197 8.355 -0.158 RESID 115 (M): N 122.118 122.118 120.633 1.485 RESID 115 (M): HA 4.013 4.013 4.034 -0.021 RESID 115 (M): H 7.918 7.918 7.194 0.724 RESID 116 (W): N 117.117 117.117 115.752 1.365 RESID 116 (W): HA 4.510 4.510 4.576 -0.066 RESID 116 (W): H 6.773 6.773 7.345 -0.572 RESID 117 (G): N 104.656 104.656 106.825 -2.169 RESID 117 (G): H 9.305 9.305 8.516 0.789 RESID 118 (K): N 118.567 118.567 119.969 -1.402 RESID 118 (K): HA 4.177 4.177 4.216 -0.039 RESID 118 (K): H 7.947 7.947 7.758 0.189 RESID 119 (E): N 113.899 113.899 118.136 -4.237 RESID 119 (E): HA 4.808 4.808 4.402 0.406 RESID 119 (E): H 7.773 7.773 7.704 0.069 RESID 120 (I): N 111.215 111.215 120.293 -9.078 RESID 120 (I): HA 5.321 5.321 4.715 0.606 RESID 120 (I): H 7.528 7.528 8.095 -0.567 RESID 121 (P): HA 4.621 4.621 4.438 0.183 RESID 122 (L): N 121.481 121.481 123.006 -1.525 RESID 122 (L): HA 4.292 4.292 4.423 -0.131 RESID 122 (L): H 6.815 6.815 7.534 -0.719 RESID 123 (H): N 120.769 120.769 123.364 -2.595 RESID 123 (H): HA 4.592 4.592 4.660 -0.068 RESID 123 (H): H 7.709 7.709 8.584 -0.875 RESID 124 (F): N 120.530 120.530 124.600 -4.070 RESID 124 (F): HA 5.812 5.812 5.419 0.393 RESID 124 (F): H 8.306 8.306 8.773 -0.467 RESID 125 (R): N 123.891 123.891 124.951 -1.060 RESID 125 (R): HA 4.653 4.653 4.772 -0.119 RESID 125 (R): H 8.408 8.408 8.660 -0.252 RESID 126 (K): N 130.178 130.178 124.917 5.261 RESID 126 (K): HA 3.361 3.361 3.995 -0.634 RESID 126 (K): H 8.468 8.468 8.449 0.019 RESID 127 (V): N 125.180 125.180 123.094 2.086 RESID 127 (V): HA 4.508 4.508 4.202 0.306 RESID 127 (V): H 8.679 8.679 8.137 0.542 RESID 128 (V): N 117.584 117.584 117.203 0.381 RESID 128 (V): HA 4.286 4.286 4.462 -0.176 RESID 128 (V): H 8.469 8.469 7.992 0.477 RESID 129 (W): N 119.805 119.805 119.168 0.637 RESID 129 (W): HA 4.686 4.686 4.945 -0.259 RESID 129 (W): H 7.447 7.447 7.361 0.086 RESID 130 (G): N 109.844 109.844 111.692 -1.848 RESID 130 (G): H 8.072 8.072 8.218 -0.146 RESID 131 (T): N 116.125 116.125 113.243 2.882 RESID 131 (T): HA 4.123 4.123 4.348 -0.225 RESID 131 (T): H 8.196 8.196 8.125 0.071 RESID 132 (A): N 129.613 129.613 127.686 1.927 RESID 132 (A): HA 4.511 4.511 4.457 0.054 RESID 132 (A): H 7.919 7.919 8.240 -0.321 RESID 133 (D): N 123.004 123.004 120.873 2.131 RESID 133 (D): HA 4.442 4.442 4.511 -0.069 RESID 133 (D): H 8.248 8.248 8.567 -0.319 RESID 134 (I): N 125.478 125.478 120.020 5.458 RESID 134 (I): HA 4.093 4.093 4.717 -0.624 RESID 134 (I): H 8.804 8.804 7.584 1.220 RESID 135 (M): N 127.471 127.471 127.602 -0.131 RESID 135 (M): HA 5.194 5.194 5.034 0.160 RESID 135 (M): H 7.437 7.437 8.899 -1.462 RESID 136 (I): N 125.040 125.040 125.622 -0.582 RESID 136 (I): HA 5.577 5.577 5.005 0.572 RESID 136 (I): H 9.085 9.085 9.202 -0.117 RESID 137 (G): N 112.059 112.059 113.261 -1.202 RESID 137 (G): H 8.568 8.568 8.231 0.337 RESID 138 (F): N 119.447 119.447 120.474 -1.027 RESID 138 (F): HA 5.454 5.454 5.483 -0.029 RESID 138 (F): H 7.861 7.861 8.887 -1.026 RESID 139 (A): N 123.657 123.657 125.782 -2.125 RESID 139 (A): HA 4.735 4.735 4.727 0.008 RESID 139 (A): H 8.939 8.939 9.037 -0.098 RESID 140 (R): N 118.688 118.688 119.609 -0.921 RESID 140 (R): HA 5.074 5.074 4.814 0.260 RESID 140 (R): H 8.563 8.563 8.497 0.066 RESID 141 (G): N 108.964 108.964 113.830 -4.866 RESID 141 (G): H 9.018 9.018 9.048 -0.030 RESID 143 (H): N 120.218 120.218 115.921 4.297 RESID 143 (H): H 8.998 8.998 7.708 1.290 RESID 145 (D): N 117.684 117.684 121.957 -4.273 RESID 145 (D): HA 4.700 4.700 4.864 -0.164 RESID 145 (D): H 7.088 7.088 8.208 -1.120 RESID 146 (S): HA 4.140 4.140 4.508 -0.368 RESID 146 (S): H 8.220 8.220 8.598 -0.378 RESID 147 (Y): N 120.867 120.867 118.459 2.408 RESID 147 (Y): HA 4.788 4.788 4.216 0.572 RESID 147 (Y): H 7.459 7.459 7.902 -0.443 RESID 149 (F): N 120.630 120.630 119.742 0.888 RESID 149 (F): H 8.018 8.018 8.517 -0.499 RESID 150 (D): N 115.626 115.626 118.258 -2.632 RESID 150 (D): HA 4.843 4.843 4.076 0.767 RESID 150 (D): H 7.543 7.543 6.901 0.642 RESID 151 (G): N 110.700 110.700 109.385 1.315 RESID 151 (G): H 9.074 9.074 8.023 1.051 RESID 152 (P): HA 4.026 4.026 4.430 -0.404 RESID 153 (G): N 118.786 118.786 113.680 5.106 RESID 153 (G): H 11.385 11.385 8.781 2.604 RESID 154 (N): N 120.613 120.613 119.814 0.799 RESID 154 (N): HA 4.198 4.198 4.340 -0.142 RESID 154 (N): H 9.225 9.225 8.365 0.860 RESID 155 (T): N 118.700 118.700 111.714 6.986 RESID 155 (T): HA 5.542 5.542 4.177 1.365 RESID 155 (T): H 9.519 9.519 8.391 1.128 RESID 156 (L): N 122.765 122.765 116.169 6.596 RESID 156 (L): HA 4.942 4.942 4.818 0.124 RESID 156 (L): H 8.500 8.500 8.271 0.229 RESID 157 (A): N 115.545 115.545 121.007 -5.462 RESID 157 (A): HA 5.007 5.007 4.933 0.074 RESID 157 (A): H 7.545 7.545 7.378 0.167 RESID 158 (H): N 111.868 111.868 117.146 -5.278 RESID 158 (H): HA 4.617 4.617 4.654 -0.037 RESID 158 (H): H 8.774 8.774 8.101 0.673 RESID 159 (A): N 118.565 118.565 126.158 -7.593 RESID 159 (A): HA 4.657 4.657 4.544 0.113 RESID 159 (A): H 6.114 6.114 7.879 -1.765 RESID 160 (F): N 118.042 118.042 121.157 -3.115 RESID 160 (F): HA 4.481 4.481 4.885 -0.404 RESID 160 (F): H 7.897 7.897 8.235 -0.338 RESID 161 (A): N 123.548 123.548 124.507 -0.959 RESID 161 (A): HA 4.483 4.483 4.937 -0.454 RESID 161 (A): H 8.089 8.089 8.511 -0.422 RESID 162 (P): HA 2.871 2.871 3.309 -0.438 RESID 163 (G): N 107.255 107.255 110.624 -3.369 RESID 163 (G): H 5.992 5.992 7.099 -1.107 RESID 165 (G): H 9.149 9.149 8.436 0.713 RESID 166 (L): HA 4.153 4.153 4.173 -0.020 RESID 167 (G): N 103.338 103.338 105.118 -1.780 RESID 167 (G): H 7.774 7.774 7.655 0.119 RESID 168 (G): N 121.031 121.031 114.435 6.596 RESID 168 (G): H 7.685 7.685 7.917 -0.232 RESID 169 (D): N 123.703 123.703 125.252 -1.549 RESID 169 (D): H 8.578 8.578 7.938 0.640 RESID 170 (A): N 119.569 119.569 125.173 -5.604 RESID 170 (A): HA 4.704 4.704 4.905 -0.201 RESID 170 (A): H 8.371 8.371 8.353 0.018 RESID 171 (H): N 120.286 120.286 121.303 -1.017 RESID 171 (H): HA 5.730 5.730 5.134 0.596 RESID 171 (H): H 8.513 8.513 8.085 0.428 RESID 172 (F): N 120.919 120.919 123.849 -2.930 RESID 172 (F): H 8.457 8.457 8.968 -0.511 RESID 173 (D): N 123.993 123.993 121.057 2.936 RESID 173 (D): HA 3.896 3.896 5.332 -1.436 RESID 173 (D): H 7.915 7.915 8.573 -0.658 RESID 174 (E): N 132.684 132.684 127.039 5.645 RESID 174 (E): H 9.461 9.461 8.810 0.651 RESID 175 (D): N 117.313 117.313 119.256 -1.943 RESID 175 (D): HA 4.797 4.797 4.647 0.150 RESID 175 (D): H 8.756 8.756 8.548 0.208 RESID 176 (E): N 116.511 116.511 119.825 -3.314 RESID 176 (E): H 7.154 7.154 7.691 -0.537 RESID 177 (R): N 121.920 121.920 123.230 -1.310 RESID 177 (R): HA 4.625 4.625 4.410 0.215 RESID 177 (R): H 7.555 7.555 8.293 -0.738 RESID 178 (W): N 129.182 129.182 125.171 4.011 RESID 178 (W): HA 5.113 5.113 5.521 -0.408 RESID 178 (W): H 8.788 8.788 8.522 0.266 RESID 179 (T): N 112.874 112.874 112.616 0.258 RESID 179 (T): HA 5.015 5.015 4.696 0.319 RESID 179 (T): H 8.946 8.946 8.597 0.349 RESID 180 (D): N 121.969 121.969 122.967 -0.998 RESID 180 (D): HA 4.422 4.422 4.840 -0.418 RESID 180 (D): H 8.478 8.478 8.474 0.004 RESID 181 (G): N 110.059 110.059 107.093 2.966 RESID 181 (G): H 8.572 8.572 8.209 0.363 RESID 182 (S): N 115.564 115.564 115.760 -0.196 RESID 182 (S): HA 4.599 4.599 4.535 0.064 RESID 182 (S): H 8.173 8.173 7.827 0.346 RESID 183 (S): N 117.066 117.066 113.822 3.244 RESID 183 (S): H 7.819 7.819 8.061 -0.242 RESID 184 (L): N 121.954 121.954 119.004 2.950 RESID 184 (L): HA 4.362 4.362 4.385 -0.023 RESID 184 (L): H 8.104 8.104 8.048 0.056 RESID 185 (G): N 108.989 108.989 105.953 3.036 RESID 185 (G): H 7.954 7.954 7.425 0.529 RESID 186 (I): N 123.084 123.084 119.099 3.985 RESID 186 (I): HA 3.779 3.779 4.413 -0.634 RESID 186 (I): H 8.878 8.878 8.208 0.670 RESID 187 (N): N 126.999 126.999 122.772 4.227 RESID 187 (N): HA 4.396 4.396 5.006 -0.610 RESID 187 (N): H 8.575 8.575 8.672 -0.097 RESID 188 (F): N 129.819 129.819 128.294 1.525 RESID 188 (F): HA 4.591 4.591 4.305 0.286 RESID 188 (F): H 9.365 9.365 8.198 1.167 RESID 189 (L): N 119.292 119.292 121.556 -2.264 RESID 189 (L): HA 3.833 3.833 3.682 0.151 RESID 189 (L): H 8.551 8.551 7.976 0.575 RESID 191 (A): N 120.347 120.347 119.523 0.824 RESID 191 (A): HA 4.297 4.297 4.139 0.158 RESID 191 (A): H 7.973 7.973 7.166 0.807 RESID 192 (A): N 121.365 121.365 122.154 -0.789 RESID 192 (A): HA 4.017 4.017 4.148 -0.131 RESID 192 (A): H 9.258 9.258 8.235 1.023 RESID 193 (T): N 117.027 117.027 113.377 3.650 RESID 193 (T): HA 3.825 3.825 3.857 -0.032 RESID 193 (T): H 8.209 8.209 7.699 0.510 RESID 194 (H): N 120.231 120.231 121.965 -1.734 RESID 194 (H): HA 4.233 4.233 4.308 -0.075 RESID 194 (H): H 7.805 7.805 7.956 -0.151 RESID 195 (A): N 121.346 121.346 121.657 -0.311 RESID 195 (A): HA 4.180 4.180 3.974 0.206 RESID 195 (A): H 8.693 8.693 8.205 0.488 RESID 196 (L): N 114.951 114.951 114.197 0.754 RESID 196 (L): HA 4.158 4.158 4.403 -0.245 RESID 196 (L): H 8.714 8.714 8.283 0.431 RESID 197 (G): N 107.954 107.954 105.665 2.289 RESID 197 (G): H 7.540 7.540 7.961 -0.421 RESID 198 (H): N 121.996 121.996 121.005 0.991 RESID 198 (H): HA 4.809 4.809 4.331 0.478 RESID 198 (H): H 7.205 7.205 7.534 -0.329 RESID 199 (S): N 118.570 118.570 115.315 3.255 RESID 199 (S): HA 4.448 4.448 4.550 -0.102 RESID 199 (S): H 7.886 7.886 8.351 -0.465 RESID 200 (L): N 114.779 114.779 116.673 -1.894 RESID 200 (L): H 7.106 7.106 7.533 -0.427 RESID 201 (G): N 108.350 108.350 105.694 2.656 RESID 201 (G): H 8.213 8.213 7.850 0.363 RESID 202 (M): N 119.623 119.623 121.434 -1.811 RESID 202 (M): HA 4.484 4.484 4.517 -0.033 RESID 202 (M): H 8.189 8.189 7.641 0.548 RESID 203 (G): N 109.770 109.770 110.296 -0.526 RESID 203 (G): H 8.413 8.413 8.456 -0.043 RESID 204 (H): N 115.793 115.793 118.123 -2.330 RESID 204 (H): HA 5.374 5.374 4.745 0.629 RESID 204 (H): H 8.383 8.383 8.402 -0.019 RESID 205 (S): N 115.497 115.497 114.957 0.540 RESID 205 (S): HA 4.721 4.721 4.692 0.029 RESID 205 (S): H 7.223 7.223 8.371 -1.148 RESID 206 (S): N 119.268 119.268 114.736 4.532 RESID 206 (S): HA 3.721 3.721 4.639 -0.918 RESID 206 (S): H 8.290 8.290 8.590 -0.300 RESID 207 (D): N 126.656 126.656 121.833 4.823 RESID 207 (D): H 8.541 8.541 7.823 0.718 RESID 209 (N): N 115.911 115.911 116.535 -0.624 RESID 209 (N): HA 4.616 4.616 4.656 -0.040 RESID 209 (N): H 8.374 8.374 8.592 -0.218 RESID 210 (A): N 124.929 124.929 123.163 1.766 RESID 210 (A): HA 4.154 4.154 4.659 -0.505 RESID 210 (A): H 8.182 8.182 7.227 0.955 RESID 211 (V): N 130.383 130.383 121.267 9.116 RESID 211 (V): HA 4.250 4.250 3.990 0.260 RESID 211 (V): H 11.554 11.554 8.929 2.625 RESID 212 (M): N 113.319 113.319 113.788 -0.469 RESID 212 (M): H 7.741 7.741 7.932 -0.191 RESID 213 (Y): N 130.006 130.006 123.286 6.720 RESID 213 (Y): H 7.899 7.899 7.378 0.521 RESID 215 (T): N 104.747 104.747 110.618 -5.871 RESID 215 (T): HA 4.404 4.404 4.375 0.029 RESID 215 (T): H 6.402 6.402 7.356 -0.954 RESID 216 (Y): N 124.699 124.699 121.583 3.116 RESID 216 (Y): H 8.341 8.341 7.526 0.815 RESID 217 (G): N 116.288 116.288 109.388 6.900 RESID 217 (G): H 7.685 7.685 8.837 -1.152 RESID 218 (N): N 119.920 119.920 118.042 1.878 RESID 218 (N): HA 4.620 4.620 4.972 -0.352 RESID 218 (N): H 8.221 8.221 8.556 -0.335 RESID 219 (G): N 109.601 109.601 108.729 0.872 RESID 219 (G): H 8.072 8.072 8.067 0.005 RESID 220 (D): N 123.006 123.006 118.008 4.998 RESID 220 (D): H 8.280 8.280 8.167 0.113 RESID 222 (Q): N 116.642 116.642 121.724 -5.082 RESID 222 (Q): H 8.215 8.215 8.570 -0.355 RESID 223 (N): N 118.361 118.361 119.161 -0.800 RESID 223 (N): H 7.970 7.970 8.318 -0.348 RESID 225 (K): N 122.215 122.215 120.702 1.513 RESID 225 (K): HA 4.416 4.416 4.635 -0.219 RESID 225 (K): H 7.656 7.656 8.558 -0.902 RESID 226 (L): N 119.165 119.165 124.263 -5.098 RESID 226 (L): HA 4.088 4.088 4.579 -0.491 RESID 226 (L): H 7.984 7.984 8.517 -0.533 RESID 227 (S): N 120.520 120.520 117.409 3.111 RESID 227 (S): HA 4.676 4.676 4.578 0.098 RESID 227 (S): H 9.646 9.646 8.804 0.842 RESID 228 (Q): HA 4.674 4.674 4.241 0.433 RESID 229 (D): HA 4.374 4.374 4.437 -0.063 RESID 229 (D): H 8.113 8.113 8.565 -0.452 RESID 230 (D): N 119.878 119.878 119.453 0.425 RESID 230 (D): HA 4.338 4.338 4.527 -0.189 RESID 230 (D): H 7.397 7.397 7.367 0.030 RESID 231 (I): N 120.389 120.389 120.242 0.147 RESID 231 (I): HA 3.655 3.655 3.897 -0.242 RESID 231 (I): H 8.100 8.100 7.479 0.621 RESID 232 (K): N 119.084 119.084 121.156 -2.072 RESID 232 (K): HA 4.095 4.095 3.874 0.221 RESID 232 (K): H 8.581 8.581 8.144 0.437 RESID 233 (G): N 106.424 106.424 105.353 1.071 RESID 233 (G): H 8.061 8.061 8.153 -0.092 RESID 234 (I): N 125.166 125.166 119.460 5.706 RESID 234 (I): H 8.517 8.517 7.670 0.847 RESID 235 (Q): N 122.969 122.969 121.781 1.188 RESID 235 (Q): HA 4.381 4.381 3.959 0.422 RESID 235 (Q): H 8.291 8.291 8.800 -0.509 RESID 236 (K): N 123.770 123.770 117.166 6.604 RESID 236 (K): H 8.035 8.035 7.574 0.461 RESID 237 (L): N 116.854 116.854 118.202 -1.348 RESID 237 (L): HA 3.959 3.959 3.998 -0.039 RESID 237 (L): H 6.886 6.886 7.295 -0.409 RESID 238 (Y): N 112.132 112.132 115.433 -3.301 RESID 238 (Y): HA 4.626 4.626 4.627 -0.001 RESID 238 (Y): H 7.459 7.459 7.426 0.033 RESID 239 (G): N 110.898 110.898 106.455 4.443 RESID 239 (G): H 8.442 8.442 8.192 0.250 RESID 240 (K): N 114.400 114.400 120.379 -5.979 RESID 240 (K): HA 4.804 4.804 4.650 0.154 RESID 240 (K): H 7.865 7.865 8.264 -0.399 RESID 241 (R): N 123.851 123.851 121.856 1.995 RESID 241 (R): H 7.760 7.760 8.530 -0.770 RESID 242 (S): N 135.647 135.647 116.461 19.186 RESID 242 (S): H 9.158 9.158 8.432 0.726 N HA C CA CB H RESID 4 (A): 1.598 ----- ----- ----- ----- 0.266 RESID 5 (G): 1.710 ----- ----- ----- ----- 0.583 RESID 6 (G): 1.065 ----- ----- ----- ----- 0.211 RESID 7 (M): 0.059 ----- ----- ----- ----- 0.554 RESID 8 (S): 2.601 -0.197 ----- ----- ----- 0.504 RESID 9 (E): 3.031 -0.037 ----- ----- ----- 0.216 RESID 10 (L): 0.724 ----- ----- ----- ----- -0.120 RESID 11 (Q): 2.567 0.141 ----- ----- ----- -0.501 RESID 12 (W): -1.170 ----- ----- ----- ----- 0.090 RESID 13 (E): 0.551 ----- ----- ----- ----- 0.609 RESID 14 (Q): 3.042 0.093 ----- ----- ----- -0.102 RESID 15 (A): 1.324 0.376 ----- ----- ----- 0.928 RESID 16 (Q): 0.000 -0.309 ----- ----- ----- 0.000 RESID 17 (D): 0.643 -0.025 ----- ----- ----- -0.641 RESID 18 (Y): 1.418 ----- ----- ----- ----- 0.711 RESID 19 (L): 3.201 1.123 ----- ----- ----- 1.163 RESID 20 (K): 6.244 0.049 ----- ----- ----- 1.300 RESID 21 (R): -1.361 -0.439 ----- ----- ----- 0.463 RESID 22 (F): -4.805 ----- ----- ----- ----- 0.354 RESID 23 (Y): -0.418 ----- ----- ----- ----- -0.103 RESID 24 (L): -4.313 0.017 ----- ----- ----- -1.106 RESID 25 (Y): 1.522 -0.477 ----- ----- ----- 0.081 RESID 26 (D): 5.466 -0.186 ----- ----- ----- 0.138 RESID 28 (E): 0.756 0.167 ----- ----- ----- 0.624 RESID 29 (T): -0.146 0.045 ----- ----- ----- 0.083 RESID 30 (K): 3.204 -0.238 ----- ----- ----- 0.728 RESID 32 (A): -1.725 0.322 ----- ----- ----- -0.359 RESID 33 (N): 1.973 0.079 ----- ----- ----- -0.044 RESID 34 (S): -0.418 0.208 ----- ----- ----- 0.370 RESID 35 (L): 3.585 -0.635 ----- ----- ----- -0.433 RESID 36 (E): -1.186 0.022 ----- ----- ----- 0.391 RESID 37 (A): -0.324 -0.090 ----- ----- ----- 0.412 RESID 38 (K): -0.178 0.328 ----- ----- ----- 0.255 RESID 39 (L): 3.289 -0.094 ----- ----- ----- 0.685 RESID 40 (K): 3.194 0.291 ----- ----- ----- 0.531 RESID 41 (E): 0.201 -0.213 ----- ----- ----- 0.072 RESID 42 (M): 3.972 -0.112 ----- ----- ----- -0.918 RESID 43 (Q): 2.405 -0.307 ----- ----- ----- 0.641 RESID 44 (K): -1.139 -0.012 ----- ----- ----- 0.456 RESID 45 (F): 3.940 -0.289 ----- ----- ----- 0.806 RESID 46 (F): -2.075 0.259 ----- ----- ----- 0.481 RESID 47 (G): 2.935 ----- ----- ----- ----- -0.131 RESID 48 (L): -0.907 ----- ----- ----- ----- 1.015 RESID 49 (P): ----- -0.142 ----- ----- ----- ----- RESID 50 (I): 5.669 ----- ----- ----- ----- 1.045 RESID 51 (T): -0.930 ----- ----- ----- ----- -0.479 RESID 52 (G): -2.338 ----- ----- ----- ----- -0.223 RESID 53 (M): -3.627 -0.551 ----- ----- ----- 0.221 RESID 54 (L): -4.002 -0.899 ----- ----- ----- -0.564 RESID 55 (N): -4.656 -0.110 ----- ----- ----- -2.009 RESID 56 (S): 6.131 0.453 ----- ----- ----- -0.654 RESID 57 (R): 1.244 0.083 ----- ----- ----- -0.233 RESID 58 (V): -0.514 -0.382 ----- ----- ----- 0.186 RESID 59 (I): 1.339 -0.166 ----- ----- ----- 0.016 RESID 60 (E): -1.483 ----- ----- ----- ----- 0.193 RESID 61 (I): 6.012 -0.088 ----- ----- ----- 0.079 RESID 62 (M): 2.422 -0.803 ----- ----- ----- 0.503 RESID 63 (Q): 0.598 0.240 ----- ----- ----- 0.004 RESID 64 (K): -0.100 0.297 ----- ----- ----- -0.145 RESID 66 (R): -7.564 0.005 ----- ----- ----- 0.257 RESID 67 (C): 1.732 -0.175 ----- ----- ----- -0.781 RESID 68 (G): 5.011 ----- ----- ----- ----- 1.341 RESID 69 (V): 11.792 -0.004 ----- ----- ----- 2.237 RESID 71 (D): -4.153 -0.222 ----- ----- ----- -0.459 RESID 72 (V): -5.610 -0.085 ----- ----- ----- -0.802 RESID 73 (A): 0.113 -0.089 ----- ----- ----- -0.256 RESID 74 (E): -3.512 -0.419 ----- ----- ----- 0.524 RESID 75 (Y): 1.725 0.073 ----- ----- ----- -0.876 RESID 76 (S): 3.240 ----- ----- ----- ----- -0.763 RESID 77 (L): 1.486 -0.418 ----- ----- ----- 0.200 RESID 78 (F): -1.816 -0.185 ----- ----- ----- -0.205 RESID 79 (P): ----- 0.118 ----- ----- ----- ----- RESID 80 (N): -3.454 -0.026 ----- ----- ----- -0.167 RESID 81 (S): ----- -0.212 ----- ----- ----- ----- RESID 83 (K): -3.769 -0.382 ----- ----- ----- -0.592 RESID 84 (W): 2.029 -0.863 ----- ----- ----- -0.401 RESID 85 (T): -2.240 0.411 ----- ----- ----- 0.239 RESID 86 (S): 4.255 0.020 ----- ----- ----- 0.325 RESID 87 (K): -2.376 0.160 ----- ----- ----- -0.188 RESID 88 (V): -2.331 0.122 ----- ----- ----- 0.173 RESID 89 (V): 3.444 -0.431 ----- ----- ----- -0.311 RESID 90 (T): 1.718 0.206 ----- ----- ----- 0.375 RESID 91 (Y): 1.339 0.012 ----- ----- ----- -0.444 RESID 92 (R): -1.064 -0.380 ----- ----- ----- -0.713 RESID 93 (I): 3.017 -0.032 ----- ----- ----- -0.145 RESID 94 (V): 3.873 -0.566 ----- ----- ----- 0.519 RESID 95 (S): -2.434 -0.206 ----- ----- ----- -0.482 RESID 96 (Y): -3.000 ----- ----- ----- ----- 0.088 RESID 98 (R): 3.128 0.265 ----- ----- ----- 0.635 RESID 99 (D): 1.812 -0.235 ----- ----- ----- 0.429 RESID 100 (L): -3.862 0.198 ----- ----- ----- -0.692 RESID 102 (H): ----- 0.007 ----- ----- ----- ----- RESID 103 (I): 0.931 0.404 ----- ----- ----- 0.395 RESID 104 (T): 2.344 0.065 ----- ----- ----- -0.839 RESID 105 (V): 1.971 -0.065 ----- ----- ----- 0.263 RESID 106 (D): 0.331 ----- ----- ----- ----- 0.907 RESID 107 (R): 3.638 0.021 ----- ----- ----- -0.018 RESID 108 (L): 2.300 0.115 ----- ----- ----- 1.115 RESID 109 (V): 3.709 -0.089 ----- ----- ----- 0.166 RESID 110 (S): -4.630 0.293 ----- ----- ----- -0.423 RESID 111 (K): 1.154 -0.005 ----- ----- ----- 0.266 RESID 112 (A): 1.022 0.230 ----- ----- ----- 0.997 RESID 113 (L): -1.852 0.020 ----- ----- ----- 0.473 RESID 114 (N): 0.271 -0.049 ----- ----- ----- -0.158 RESID 115 (M): 1.485 -0.021 ----- ----- ----- 0.724 RESID 116 (W): 1.365 -0.066 ----- ----- ----- -0.572 RESID 117 (G): -2.169 ----- ----- ----- ----- 0.789 RESID 118 (K): -1.402 -0.039 ----- ----- ----- 0.189 RESID 119 (E): -4.237 0.406 ----- ----- ----- 0.069 RESID 120 (I): -9.078 0.606 ----- ----- ----- -0.567 RESID 121 (P): ----- 0.183 ----- ----- ----- ----- RESID 122 (L): -1.525 -0.131 ----- ----- ----- -0.719 RESID 123 (H): -2.595 -0.068 ----- ----- ----- -0.875 RESID 124 (F): -4.070 0.393 ----- ----- ----- -0.467 RESID 125 (R): -1.060 -0.119 ----- ----- ----- -0.252 RESID 126 (K): 5.261 -0.634 ----- ----- ----- 0.019 RESID 127 (V): 2.086 0.306 ----- ----- ----- 0.542 RESID 128 (V): 0.381 -0.176 ----- ----- ----- 0.477 RESID 129 (W): 0.637 -0.259 ----- ----- ----- 0.086 RESID 130 (G): -1.848 ----- ----- ----- ----- -0.146 RESID 131 (T): 2.882 -0.225 ----- ----- ----- 0.071 RESID 132 (A): 1.927 0.054 ----- ----- ----- -0.321 RESID 133 (D): 2.131 -0.069 ----- ----- ----- -0.319 RESID 134 (I): 5.458 -0.624 ----- ----- ----- 1.220 RESID 135 (M): -0.131 0.160 ----- ----- ----- -1.462 RESID 136 (I): -0.582 0.572 ----- ----- ----- -0.117 RESID 137 (G): -1.202 ----- ----- ----- ----- 0.337 RESID 138 (F): -1.027 -0.029 ----- ----- ----- -1.026 RESID 139 (A): -2.125 0.008 ----- ----- ----- -0.098 RESID 140 (R): -0.921 0.260 ----- ----- ----- 0.066 RESID 141 (G): -4.866 ----- ----- ----- ----- -0.030 RESID 143 (H): 4.297 ----- ----- ----- ----- 1.290 RESID 145 (D): -4.273 -0.164 ----- ----- ----- -1.120 RESID 146 (S): ----- -0.368 ----- ----- ----- -0.378 RESID 147 (Y): 2.408 0.572 ----- ----- ----- -0.443 RESID 149 (F): 0.888 ----- ----- ----- ----- -0.499 RESID 150 (D): -2.632 0.767 ----- ----- ----- 0.642 RESID 151 (G): 1.315 ----- ----- ----- ----- 1.051 RESID 152 (P): ----- -0.404 ----- ----- ----- ----- RESID 153 (G): 5.106 ----- ----- ----- ----- 2.604 RESID 154 (N): 0.799 -0.142 ----- ----- ----- 0.860 RESID 155 (T): 6.986 1.365 ----- ----- ----- 1.128 RESID 156 (L): 6.596 0.124 ----- ----- ----- 0.229 RESID 157 (A): -5.462 0.074 ----- ----- ----- 0.167 RESID 158 (H): -5.278 -0.037 ----- ----- ----- 0.673 RESID 159 (A): -7.593 0.113 ----- ----- ----- -1.765 RESID 160 (F): -3.115 -0.404 ----- ----- ----- -0.338 RESID 161 (A): -0.959 -0.454 ----- ----- ----- -0.422 RESID 162 (P): ----- -0.438 ----- ----- ----- ----- RESID 163 (G): -3.369 ----- ----- ----- ----- -1.107 RESID 165 (G): ----- ----- ----- ----- ----- 0.713 RESID 166 (L): ----- -0.020 ----- ----- ----- ----- RESID 167 (G): -1.780 ----- ----- ----- ----- 0.119 RESID 168 (G): 6.596 ----- ----- ----- ----- -0.232 RESID 169 (D): -1.549 ----- ----- ----- ----- 0.640 RESID 170 (A): -5.604 -0.201 ----- ----- ----- 0.018 RESID 171 (H): -1.017 0.596 ----- ----- ----- 0.428 RESID 172 (F): -2.930 ----- ----- ----- ----- -0.511 RESID 173 (D): 2.936 -1.436 ----- ----- ----- -0.658 RESID 174 (E): 5.645 ----- ----- ----- ----- 0.651 RESID 175 (D): -1.943 0.150 ----- ----- ----- 0.208 RESID 176 (E): -3.314 ----- ----- ----- ----- -0.537 RESID 177 (R): -1.310 0.215 ----- ----- ----- -0.738 RESID 178 (W): 4.011 -0.408 ----- ----- ----- 0.266 RESID 179 (T): 0.258 0.319 ----- ----- ----- 0.349 RESID 180 (D): -0.998 -0.418 ----- ----- ----- 0.004 RESID 181 (G): 2.966 ----- ----- ----- ----- 0.363 RESID 182 (S): -0.196 0.064 ----- ----- ----- 0.346 RESID 183 (S): 3.244 ----- ----- ----- ----- -0.242 RESID 184 (L): 2.950 -0.023 ----- ----- ----- 0.056 RESID 185 (G): 3.036 ----- ----- ----- ----- 0.529 RESID 186 (I): 3.985 -0.634 ----- ----- ----- 0.670 RESID 187 (N): 4.227 -0.610 ----- ----- ----- -0.097 RESID 188 (F): 1.525 0.286 ----- ----- ----- 1.167 RESID 189 (L): -2.264 0.151 ----- ----- ----- 0.575 RESID 191 (A): 0.824 0.158 ----- ----- ----- 0.807 RESID 192 (A): -0.789 -0.131 ----- ----- ----- 1.023 RESID 193 (T): 3.650 -0.032 ----- ----- ----- 0.510 RESID 194 (H): -1.734 -0.075 ----- ----- ----- -0.151 RESID 195 (A): -0.311 0.206 ----- ----- ----- 0.488 RESID 196 (L): 0.754 -0.245 ----- ----- ----- 0.431 RESID 197 (G): 2.289 ----- ----- ----- ----- -0.421 RESID 198 (H): 0.991 0.478 ----- ----- ----- -0.329 RESID 199 (S): 3.255 -0.102 ----- ----- ----- -0.465 RESID 200 (L): -1.894 ----- ----- ----- ----- -0.427 RESID 201 (G): 2.656 ----- ----- ----- ----- 0.363 RESID 202 (M): -1.811 -0.033 ----- ----- ----- 0.548 RESID 203 (G): -0.526 ----- ----- ----- ----- -0.043 RESID 204 (H): -2.330 0.629 ----- ----- ----- -0.019 RESID 205 (S): 0.540 0.029 ----- ----- ----- -1.148 RESID 206 (S): 4.532 -0.918 ----- ----- ----- -0.300 RESID 207 (D): 4.823 ----- ----- ----- ----- 0.718 RESID 209 (N): -0.624 -0.040 ----- ----- ----- -0.218 RESID 210 (A): 1.766 -0.505 ----- ----- ----- 0.955 RESID 211 (V): 9.116 0.260 ----- ----- ----- 2.625 RESID 212 (M): -0.469 ----- ----- ----- ----- -0.191 RESID 213 (Y): 6.720 ----- ----- ----- ----- 0.521 RESID 215 (T): -5.871 0.029 ----- ----- ----- -0.954 RESID 216 (Y): 3.116 ----- ----- ----- ----- 0.815 RESID 217 (G): 6.900 ----- ----- ----- ----- -1.152 RESID 218 (N): 1.878 -0.352 ----- ----- ----- -0.335 RESID 219 (G): 0.872 ----- ----- ----- ----- 0.005 RESID 220 (D): 4.998 ----- ----- ----- ----- 0.113 RESID 222 (Q): -5.082 ----- ----- ----- ----- -0.355 RESID 223 (N): -0.800 ----- ----- ----- ----- -0.348 RESID 225 (K): 1.513 -0.219 ----- ----- ----- -0.902 RESID 226 (L): -5.098 -0.491 ----- ----- ----- -0.533 RESID 227 (S): 3.111 0.098 ----- ----- ----- 0.842 RESID 228 (Q): ----- 0.433 ----- ----- ----- ----- RESID 229 (D): ----- -0.063 ----- ----- ----- -0.452 RESID 230 (D): 0.425 -0.189 ----- ----- ----- 0.030 RESID 231 (I): 0.147 -0.242 ----- ----- ----- 0.621 RESID 232 (K): -2.072 0.221 ----- ----- ----- 0.437 RESID 233 (G): 1.071 ----- ----- ----- ----- -0.092 RESID 234 (I): 5.706 ----- ----- ----- ----- 0.847 RESID 235 (Q): 1.188 0.422 ----- ----- ----- -0.509 RESID 236 (K): 6.604 ----- ----- ----- ----- 0.461 RESID 237 (L): -1.348 -0.039 ----- ----- ----- -0.409 RESID 238 (Y): -3.301 -0.001 ----- ----- ----- 0.033 RESID 239 (G): 4.443 ----- ----- ----- ----- 0.250 RESID 240 (K): -5.979 0.154 ----- ----- ----- -0.399 RESID 241 (R): 1.995 ----- ----- ----- ----- -0.770 RESID 242 (S): 19.186 ----- ----- ----- ----- 0.726 DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 212 Average Difference: -0.620 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 205 Average Difference: 0.033 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 215 Average Difference: -0.087 +/- 0.660 ppm