Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.Y1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.64 C 0.35 C Shift Assignments>> CA :: 57.247 CB :: 38.938 CD1 :: 133.337 CD2 :: 133.337 CE1 :: 118.263 CE2 :: 118.263 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> HA :: 4.174 HB2 :: 2.987 HB3 :: 3.160 HD1 :: 7.070 HD2 :: 7.070 HE1 :: 6.796 HE2 :: 6.796 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.61 L 0.15 C 0.09 F 0.07 Y 0.05 C Shift Assignments>> CA :: 52.044 CB :: 40.117 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> HA :: 4.952 HB2 :: 2.797 HB3 :: 3.007 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.P3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.79 C 0.2 C Shift Assignments>> CA :: 63.768 CB :: 31.765 CG :: 26.934 CD :: 50.856 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.205 HB2 :: 1.559 HB3 :: 2.134 HG2 :: 1.645 HG3 :: 1.874 HD2 :: 3.409 HD3 :: 3.552 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Y4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.62 C 0.37 C Shift Assignments>> CA :: 57.447 CB :: 38.407 CD1 :: 133.115 CD2 :: 133.115 CE1 :: 118.273 CE2 :: 118.273 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.881 HA :: 4.574 HB2 :: 2.772 HB3 :: 3.096 HD1 :: 7.007 HD2 :: 7.007 HE1 :: 6.799 HE2 :: 6.799 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.8 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> CA :: 45.148 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.935 HA2 :: 3.791 HA3 :: 4.064 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.N6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.62 C 0.1 F 0.09 Y 0.09 L 0.07 C Shift Assignments>> CA :: 53.148 CB :: 39.114 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.352 HA :: 4.773 HB2 :: 2.768 HB3 :: 2.843 HD21 :: 6.904 HD22 :: 7.531 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.49 C 0.42 G 0.07 C Shift Assignments>> CA :: 56.687 CB :: 30.767 CG :: 27.126 CD :: 43.455 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.290 HA :: 4.250 HB2 :: 1.687 HB3 :: 1.814 HG2 :: 1.577 HG3 :: 1.577 HD2 :: 2.983 HD3 :: 3.051 HE :: 7.065 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.72 C 0.25 G 0.01 C Shift Assignments>> CA :: 55.432 CB :: 42.322 CD1 :: 23.377 CD2 :: 24.953 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.250 HA :: 4.297 HB2 :: 1.481 HB3 :: 1.615 HD11 :: 0.850 HD12 :: 0.850 HD13 :: 0.850 HD21 :: 0.901 HD22 :: 0.901 HD23 :: 0.901 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) 1.N9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.62 C 0.13 Y 0.1 F 0.09 L 0.04 C Shift Assignments>> CA :: 53.446 CB :: 38.404 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.403 HA :: 4.573 HB2 :: 2.744 HB3 :: 2.806 HD21 :: 6.892 HD22 :: 7.560 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.66 C 0.33 C Shift Assignments>> CA :: 57.984 CB :: 39.601 CD1 :: 133.173 CD2 :: 133.173 CE1 :: 118.333 CE2 :: 118.333 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.756 HA :: 4.492 HB2 :: 2.833 HB3 :: 2.833 HD1 :: 6.971 HD2 :: 6.971 HE1 :: 6.787 HE2 :: 6.787 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.65 C 0.34 C Shift Assignments>> CA :: 57.942 CB :: 39.386 CD1 :: 131.857 CD2 :: 131.857 CE1 :: 131.396 CE2 :: 131.396 CZ :: 129.878 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.132 HA :: 4.486 HB2 :: 2.955 HB3 :: 2.955 HD1 :: 7.172 HD2 :: 7.172 HE1 :: 7.323 HE2 :: 7.323 HZ :: 7.304 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.38 N 0.32 F 0.1 C 0.09 Y 0.06 R 0.02 C Shift Assignments>> CA :: 52.552 CB :: 41.304 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.172 HA :: 4.859 HB2 :: 2.854 HB3 :: 3.047 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> CA :: 63.104 CB :: 32.309 CG :: 27.386 CD :: 51.148 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.252 HB2 :: 1.759 HB3 :: 2.339 HG2 :: 1.949 HG3 :: 1.949 HD2 :: 3.429 HD3 :: 3.703 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.72 C 0.27 C Shift Assignments>> CA :: 56.457 CB :: 41.833 CD1 :: 24.017 CD2 :: 24.633 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.177 HA :: 4.133 HB2 :: 1.593 HB3 :: 1.642 HD11 :: 0.923 HD12 :: 0.923 HD13 :: 0.923 HD21 :: 0.962 HD22 :: 0.962 HD23 :: 0.962 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.453 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.723 HA2 :: 3.712 HA3 :: 4.195 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.57 C 0.35 G 0.06 C Shift Assignments>> CA :: 54.752 CB :: 31.594 CG :: 27.112 CD :: 43.195 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.828 HA :: 4.605 HB2 :: 1.870 HB3 :: 1.870 HG2 :: 1.575 HG3 :: 1.575 HD2 :: 3.116 HD3 :: 3.159 HE :: 7.194 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.T17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.91 C 0.08 C Shift Assignments>> CA :: 62.325 CB :: 69.738 CG2 :: 21.750 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.374 HA :: 4.401 HB :: 4.095 HG21 :: 1.191 HG22 :: 1.191 HG23 :: 1.191 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.37 F 0.21 Y 0.15 R 0.12 C 0.1 N 0.02 C Shift Assignments>> CA :: 56.260 CB :: 41.819 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.757 HA :: 4.862 HB2 :: 3.091 HB3 :: 3.291 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.28 F 0.2 L 0.2 Y 0.18 C 0.12 C Shift Assignments>> CA :: 54.757 CB :: 39.983 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.530 HA :: 4.820 HB2 :: 2.967 HB3 :: 3.296 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.5 C 0.41 G 0.08 C Shift Assignments>> CA :: 56.105 CB :: 31.544 CG :: 27.097 CD :: 43.468 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.455 HA :: 4.344 HB2 :: 1.639 HB3 :: 1.775 HG2 :: 1.548 HG3 :: 1.548 HD2 :: 3.131 HD3 :: 3.131 HE :: 7.058 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.5 C 0.41 G 0.07 C Shift Assignments>> CA :: 56.326 CB :: 31.018 CG :: 27.082 CD :: 43.391 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.420 HA :: 4.169 HB2 :: 1.610 HB3 :: 1.690 HG2 :: 1.477 HG3 :: 1.477 HD2 :: 3.069 HD3 :: 3.069 HE :: 7.027 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.810 CB :: 63.993 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.120 HA :: 4.269 HB2 :: 3.698 HB3 :: 3.698 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.Y23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.64 C 0.35 C Shift Assignments>> CA :: 57.834 CB :: 39.095 CD1 :: 133.297 CD2 :: 133.297 CE1 :: 118.159 CE2 :: 118.159 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.152 HA :: 4.504 HB2 :: 2.881 HB3 :: 3.064 HD1 :: 7.121 HD2 :: 7.121 HE1 :: 6.809 HE2 :: 6.809 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.NH224 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 23 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 23 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 23 #Suspicious: 0 C Shift Results: #Consistent: 82 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 153 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0