Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.K2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.040 HA :: 3.956 HB2 :: 1.752 HB3 :: 1.370 HG2 :: 1.076 HG3 :: 1.002 HD2 :: 1.359 HD3 :: 1.359 HE2 :: 2.702 HE3 :: 2.702 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.F3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.336 HA :: 4.558 HB2 :: 2.991 HB3 :: 2.725 HD1 :: 7.055 HD2 :: 7.055 HE1 :: 7.117 HE2 :: 7.117 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.E4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.032 HA :: 4.282 HB2 :: 1.706 HB3 :: 1.706 HG2 :: 2.011 HG3 :: 2.011 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) 1.D5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.089 HA :: 4.432 HB2 :: 2.569 HB3 :: 2.264 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.W6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.350 HA :: 4.865 HB2 :: 3.127 HB3 :: 2.873 HD1 :: 6.906 HE1 :: 9.460 HE3 :: 7.127 HZ2 :: 6.422 HZ3 :: 6.869 HH2 :: 6.615 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.L7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.634 HA :: 4.381 HB2 :: 1.340 HB3 :: 1.340 HG :: 1.181 HD11 :: 0.604 HD12 :: 0.604 HD13 :: 0.604 HD21 :: 0.534 HD22 :: 0.534 HD23 :: 0.534 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.C8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.442 HA :: 4.487 HB2 :: 2.939 HB3 :: 2.504 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.N9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.949 HA :: 4.375 HB2 :: 2.698 HB3 :: 2.559 HD21 :: 6.717 HD22 :: 7.449 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.K10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.070 HA :: 4.241 HB2 :: 1.780 HB3 :: 1.780 HG2 :: 1.240 HG3 :: 1.240 HD2 :: 1.537 HD3 :: 1.446 HE2 :: 2.794 HE3 :: 2.794 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.C11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.811 HA :: 4.070 HB2 :: 3.030 HB3 :: 2.415 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.C12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.612 HA :: 3.975 HB2 :: 3.037 HB3 :: 2.989 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.L13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.611 HA :: 3.978 HB2 :: 1.345 HB3 :: 1.345 HG :: 1.259 HD11 :: 0.793 HD12 :: 0.793 HD13 :: 0.793 HD21 :: 0.654 HD22 :: 0.654 HD23 :: 0.654 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.N14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.373 HA :: 4.538 HB2 :: 2.341 HB3 :: 2.247 HD21 :: 6.588 HD22 :: 7.126 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.N15 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 9.053 HA :: 4.195 HB2 :: 1.217(S) HB3 :: 0.164(S) 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.F16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.646 HA :: 4.333 HB2 :: 3.000 HB3 :: 2.680 HD1 :: 7.205 HD2 :: 7.205 HE1 :: 7.144 HE2 :: 7.144 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.R17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.165 HA :: 3.976 HB2 :: 1.505 HB3 :: 1.413 HG2 :: 0.917 HG3 :: 0.753 HD2 :: 2.796 HD3 :: 2.796 HE :: 7.089 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.K18 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 5.940(S) HA :: 4.008 HB2 :: 1.814 HB3 :: 1.565 HG2 :: 1.101 HG3 :: 1.101 HD2 :: 1.515 HD3 :: 1.515 HE2 :: 2.752 HE3 :: 2.752 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.R19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.261 HA :: 4.176 HB2 :: 2.087 HB3 :: 1.991 HG2 :: 1.779 HG3 :: 1.779 HD2 :: 3.365 HD3 :: 3.308 HE :: 7.289 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.L20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.696 HA :: 4.139 HB2 :: 1.519 HB3 :: 1.519 HG :: 1.328 HD11 :: 0.774 HD12 :: 0.774 HD13 :: 0.774 HD21 :: 0.634 HD22 :: 0.634 HD23 :: 0.634 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.K21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.487 HA :: 4.960 HB2 :: 1.424 HB3 :: 1.424 HG2 :: 1.173 HG3 :: 1.173 HD2 :: 1.233 HD3 :: 1.233 HE2 :: 2.762 HE3 :: 2.762 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.C22 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.615 HA :: 3.933 HB2 :: 3.070 HB3 :: 2.966 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.F23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.007 HA :: 4.011 HB2 :: 2.967 HB3 :: 2.542 HD1 :: 6.946 HD2 :: 6.946 HE1 :: 7.150 HE2 :: 7.150 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.R24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.787 HA :: 4.071 HB2 :: 2.050 HB3 :: 1.503 HG2 :: 1.392 HG3 :: 1.325 HD2 :: 3.147 HD3 :: 3.001 HE :: 7.247 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.C25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.257 HA :: 4.745 HB2 :: 3.048 HB3 :: 2.414 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.G26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.512 HA2 :: 4.033 HA3 :: 3.624 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.702 HA :: 4.091 HB1 :: 1.411 HB2 :: 1.411 HB3 :: 1.411 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.457 HA :: 4.401 HB2 :: 2.376 HB3 :: 2.242 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.K29 Overall: Anomalous Typing: Indeterminable SRO: Suspicious C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Indeterminable H Shift Assignments>> H :: 7.308 HA :: 2.481(S) HB2 :: 0.482(S) HB3 :: 0.482(S) HG2 :: 0.134(S) HG3 :: -0.838(S) HD2 :: 0.575(S) HD3 :: -0.212(S) HE2 :: 2.044(S) HE3 :: 0.368(A) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) SRO Rule Breaks>> (HE3 > HB2 : 0.9970) (HE3 > HB3 : 0.9974) (HE3 > HD2 : 0.9989) 1.F30 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.708 HA :: 4.298 HB2 :: 2.912 HB3 :: 2.788 HD1 :: 7.070 HD2 :: 7.070 HE1 :: 7.116 HE2 :: 7.116 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.D31 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.839 HA :: 4.288 HB2 :: 2.365 HB3 :: 2.365 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.NH232 Overall Status: Residue type NH2 not supported. 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 27 #Clerical: 0 #Suspicious: 2 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 30 Shift Relative Order (SRO) Results: #Consistent: 29 #Suspicious: 1 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 202 #Duplicate: 0 #Unknown: 0 #Suspicious: 11 #Anomalous: 1 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N15 HB2 = 1.217(S), Expected = 2.81, Std = 0.3100, ChiSquare = 2.7663e-07 1.N15 HB3 = 0.164(S), Expected = 2.75, Std = 0.3300, ChiSquare = 4.6378e-15 1.K18 H = 5.940(S), Expected = 8.19, Std = 0.6000, ChiSquare = 1.7683e-04 1.K29 HA = 2.481(S), Expected = 4.27, Std = 0.4400, ChiSquare = 4.7846e-05 1.K29 HB2 = 0.482(S), Expected = 1.78, Std = 0.2500, ChiSquare = 2.0805e-07 1.K29 HB3 = 0.482(S), Expected = 1.74, Std = 0.2700, ChiSquare = 3.1735e-06 1.K29 HG2 = 0.134(S), Expected = 1.37, Std = 0.2600, ChiSquare = 1.9958e-06 1.K29 HG3 = -0.838(S), Expected = 1.35, Std = 0.2800, ChiSquare = 5.5276e-15 1.K29 HD2 = 0.575(S), Expected = 1.61, Std = 0.2200, ChiSquare = 2.5443e-06 1.K29 HD3 = -0.212(S), Expected = 1.60, Std = 0.2200, ChiSquare = 1.7752e-16 1.K29 HE2 = 2.044(S), Expected = 2.92, Std = 0.1900, ChiSquare = 4.0165e-06 1.K29 HE3 = 0.368(A), Expected = 2.91, Std = 0.2000, ChiSquare = 5.2034e-37 1.K29 SRO Rule Break>> HE3 > HB2 : 0.99703557312253 1.K29 SRO Rule Break>> HE3 > HB3 : 0.997380484610347 1.K29 SRO Rule Break>> HE3 > HD2 : 0.998931243320271