Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.W1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 56.039 CB :: 29.413 CD1 :: 127.935 CE3 :: 120.673 CZ2 :: 114.582 CZ3 :: 122.061 CH2 :: 124.726 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> HA :: 4.138 HB2 :: 3.232 HB3 :: 3.167 HD1 :: 7.106 HE1 :: 10.033 HE3 :: 7.424 HZ2 :: 7.321 HZ3 :: 6.939 HH2 :: 7.052 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) 1.Y2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.99 C Shift Assignments>> CA :: 58.192 CB :: 38.840 CD1 :: 132.906 CE1 :: 118.049 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 :: 8.186 HA :: 4.347 HB2 :: 2.771 HB3 :: 2.696 HD1 :: 6.839 HD2 :: 6.839 HE1 :: 6.605 HE2 :: 6.605 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.H3 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 55.024 CB :: 28.744 CD2 :: 135.995(S) CE1 :: 119.848(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.179 HA :: 4.405 HB2 :: 3.012 HB3 :: 2.912 HD2 :: 8.306 HE1 :: 7.020 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) SRO Rule Breaks>> (CE1 > CD2 : 0.9917) 1.R4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.99 C Shift Assignments>> CA :: 56.849 CB :: 30.796 CG :: 27.203 CD :: 43.238 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 :: 8.122 HA :: 4.054 HB2 :: 1.676 HB3 :: 1.614 HG2 :: 1.482 HG3 :: 1.456 HD2 :: 3.018 HD3 :: 3.018 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.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.97 R 0.02 C Shift Assignments>> CA :: 55.456 CB :: 42.099 CG :: 26.862 CD1 :: 24.495 CD2 :: 22.950 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 :: 8.106 HA :: 4.205 HB2 :: 1.514 HB3 :: 1.419 HG :: 1.458 HD11 :: 0.750 HD12 :: 0.750 HD13 :: 0.750 HD21 :: 0.696 HD22 :: 0.696 HD23 :: 0.696 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.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 1 C Shift Assignments>> CA :: 58.704 CB :: 63.736 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.954 HA :: 4.217 HB2 :: 3.710 HB3 :: 3.662 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.H7 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Suspicious N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 55.872 CB :: 28.619 CD2 :: 136.109(S) CE1 :: 119.935(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.267 HA :: 4.536 HB2 :: 3.164 HB3 :: 3.041 HD2 :: 8.437(S) HE1 :: 7.135 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) SRO Rule Breaks>> (CE1 > CD2 : 0.9917) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 62.154 CB :: 38.559 CG1 :: 27.370 CG2 :: 16.960 CD1 :: 12.493 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.861 HA :: 3.889 HB :: 1.675 HG12 :: 1.264 HG13 :: 0.980 HG21 :: 0.686 HG22 :: 0.686 HG23 :: 0.686 HD11 :: 0.681 HD12 :: 0.681 HD13 :: 0.681 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.H9 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Suspicious N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 55.876 CB :: 28.643 CD2 :: 136.099(S) CE1 :: 119.925(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.350 HA :: 4.517 HB2 :: 3.143 HB3 :: 3.072 HD2 :: 8.428(S) HE1 :: 7.139 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) SRO Rule Breaks>> (CE1 > CD2 : 0.9917) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 1 C Shift Assignments>> CA :: 58.764 CB :: 63.852 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.043 HA :: 4.282 HB2 :: 3.802 HB3 :: 3.702 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.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.98 L 0.01 C Shift Assignments>> CA :: 56.843 CB :: 30.319 CG :: 27.019 CD :: 43.120 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 :: 8.182 HA :: 4.164 HB2 :: 1.764 HB3 :: 1.670 HG2 :: 1.526 HG3 :: 1.497 HD2 :: 3.047 HD3 :: 3.047 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.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.97 R 0.02 C Shift Assignments>> CA :: 55.449 CB :: 42.101 CG :: 26.873 CD1 :: 24.488 CD2 :: 22.943 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 :: 8.104 HA :: 4.182 HB2 :: 1.486 HB3 :: 1.401 HG :: 1.434 HD11 :: 0.752 HD12 :: 0.752 HD13 :: 0.752 HD21 :: 0.695 HD22 :: 0.695 HD23 :: 0.695 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.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.87 R 0.11 I 0.01 C Shift Assignments>> CA :: 56.048 CB :: 29.208 CG :: 33.775 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.945 HA :: 4.116 HB2 :: 1.958 HB3 :: 1.859 HG2 :: 2.190 HG3 :: 2.190 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.73 D 0.14 Y 0.07 L 0.03 C Shift Assignments>> CA :: 52.774 CB :: 38.282 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.990 HA :: 4.540 HB2 :: 2.760 HB3 :: 2.721 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 11 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 11 #Suspicious: 3 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 11 #Suspicious: 3 C Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 H Shift Results: #Consistent: 100 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H3 Typing: Suspicious 1.H3 CD2 = 135.995(S), Expected = 120.49, Std = 3.4200, ChiSquare = 5.7980e-06 1.H3 CE1 = 119.848(S), Expected = 137.71, Std = 2.1200, ChiSquare = 3.5930e-17 1.H3 SRO Rule Break>> CE1 > CD2 : 0.991666666666667 1.H7 Typing: Suspicious 1.H7 CD2 = 136.109(S), Expected = 120.49, Std = 3.4200, ChiSquare = 4.9485e-06 1.H7 CE1 = 119.935(S), Expected = 137.71, Std = 2.1200, ChiSquare = 5.0970e-17 1.H7 HD2 = 8.437(S), Expected = 7.00, Std = 0.4300, ChiSquare = 8.3219e-04 1.H7 SRO Rule Break>> CE1 > CD2 : 0.991666666666667 1.H9 Typing: Suspicious 1.H9 CD2 = 136.099(S), Expected = 120.49, Std = 3.4200, ChiSquare = 5.0180e-06 1.H9 CE1 = 119.925(S), Expected = 137.71, Std = 2.1200, ChiSquare = 4.8967e-17 1.H9 HD2 = 8.428(S), Expected = 7.00, Std = 0.4300, ChiSquare = 8.9718e-04 1.H9 SRO Rule Break>> CE1 > CD2 : 0.991666666666667