Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.K1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.039 HB2 :: 1.900 HB3 :: 1.900 HG2 :: 1.430 HG3 :: 1.494 HD2 :: 1.709 HD3 :: 1.709 HE2 :: 3.013 HE3 :: 3.013 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.L2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.859 HA :: 4.599 HB2 :: 1.408 HB3 :: 1.791 HG :: 1.887 HD11 :: 0.785 HD12 :: 0.785 HD13 :: 0.785 HD21 :: 1.054 HD22 :: 1.054 HD23 :: 1.054 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.P3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.836 HB2 :: 1.621 HB3 :: 2.600 HG2 :: 1.823 HG3 :: 1.978 HD2 :: 3.013 HD3 :: 3.683 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.P4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.329 HB2 :: 2.035 HB3 :: 2.138 HG2 :: 1.853 HG3 :: 2.322 HD2 :: 3.627 HD3 :: 3.908 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.G5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.792 HA2 :: 3.209 HA3 :: 4.003 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.W6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.368 HA :: 5.159 HB2 :: 3.222 HB3 :: 2.931 HD1 :: 6.920 HE1 :: 10.627 HE3 :: 7.349 HZ2 :: 7.424 HZ3 :: 6.907 HH2 :: 6.976 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.E7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.748 HA :: 4.787 HB2 :: 2.171 HB3 :: 2.293 HG2 :: 2.477 HG3 :: 2.477 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.K8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.959 HA :: 4.294 HB2 :: 1.605 HB3 :: 1.778 HG2 :: 0.973 HG3 :: 1.053 HD2 :: 1.639 HD3 :: 1.726 HE2 :: 2.911 HE3 :: 2.911 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.R9 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 8.809 HA :: 4.362 HB2 :: -0.115(S) HB3 :: -0.115(S) HG2 :: 1.159 HG3 :: 1.304 HD2 :: 2.491 HD3 :: 2.767 HE :: 6.894 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.M10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.043 HA :: 5.119 HB2 :: 1.793 HB3 :: 1.931 HG2 :: 2.229 HG3 :: 2.671 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.F11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.093 HA :: 4.793 HB2 :: 3.131 HB3 :: 3.492 HD1 :: 7.279 HD2 :: 7.279 HE1 :: 6.827 HE2 :: 6.827 HZ :: 6.382 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.A12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.182 HA :: 4.179 HB1 :: 1.519 HB2 :: 1.519 HB3 :: 1.519 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.N13 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 7.747 HA :: 4.563 HB2 :: 2.855 HB3 :: 3.417 HD21 :: 9.025(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.G14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.446 HA2 :: 3.886 HA3 :: 4.437 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.T15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.106 HA :: 4.320 HB :: 4.517 HG21 :: 1.562 HG22 :: 1.562 HG23 :: 1.562 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.V16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.738 HA :: 4.597 HB :: 2.014 HG11 :: 0.799 HG12 :: 0.799 HG13 :: 0.799 HG21 :: 1.080 HG22 :: 1.080 HG23 :: 1.080 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) 1.Y17 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 8.545 HA :: 4.796 HB2 :: 2.549 HB3 :: 2.862 HD1 :: 6.497 HD2 :: 6.497 HE1 :: 5.805(S) HE2 :: 5.805(S) 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.Y18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.102 HA :: 5.229 HB2 :: 2.615 HB3 :: 2.887 HD1 :: 6.778 HD2 :: 6.778 HE1 :: 6.714 HE2 :: 6.714 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.F19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.273 HA :: 5.602 HB2 :: 2.466 HB3 :: 2.831 HD1 :: 6.880 HD2 :: 6.880 HE1 :: 6.962 HE2 :: 6.962 HZ :: 7.265 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.N20 Overall: Anomalous Typing: Indeterminable SRO: Suspicious C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Indeterminable H Shift Assignments>> H :: 8.161 HA :: 4.360 HB2 :: -0.753(A) HB3 :: 1.958 HD21 :: 6.560 HD22 :: 4.098(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) SRO Rule Breaks>> (HD22 > HA : 0.9966) 1.H21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.145 HA :: 4.116 HB2 :: 3.089 HB3 :: 3.343 HD2 :: 7.077 HE1 :: 8.174 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) 1.I22 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.357 HA :: 3.822 HB :: 1.965 HG12 :: 0.932 HG13 :: 1.240 HG21 :: 0.748 HG22 :: 0.748 HG23 :: 0.748 HD11 :: 0.699 HD12 :: 0.699 HD13 :: 0.699 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.T23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.328 HA :: 4.069 HB :: 4.215 HG1 :: 5.065 HG21 :: 0.909 HG22 :: 0.909 HG23 :: 0.909 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.N24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.031 HA :: 4.108 HB2 :: 2.918 HB3 :: 3.103 HD21 :: 7.464 HD22 :: 6.869 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.A25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.101 HA :: 4.440 HB1 :: 1.233 HB2 :: 1.233 HB3 :: 1.233 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.S26 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 8.393 HA :: 6.041(S) HB2 :: 3.821 HB3 :: 3.875 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.Q27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.439 HA :: 4.972 HB2 :: 2.217 HB3 :: 2.217 HG2 :: 2.564 HG3 :: 2.564 HE21 :: 6.718 HE22 :: 7.446 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.F28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.030 HA :: 4.826 HB2 :: 2.995 HB3 :: 3.432 HD1 :: 7.664 HD2 :: 7.664 HE1 :: 7.386 HE2 :: 7.386 HZ :: 7.283 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.E29 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.201 HA :: 4.293 HB2 :: 1.815 HB3 :: 1.890 HG2 :: 2.232 HG3 :: 2.308 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.R30 Overall: Suspicious Typing: Indeterminable SRO: Suspicious C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 8.581 HA :: 2.684(S) HB2 :: 1.369 HB3 :: 1.369 HG2 :: 0.956 HG3 :: 1.179 HD2 :: 2.989 HD3 :: 2.989 HE :: 7.438 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) SRO Rule Breaks>> (HA > HD2 : 0.9912) 1.P31 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> HA :: 3.855 HB2 :: 0.688(S) HB3 :: 0.793(S) HG2 :: -0.116(S) HG3 :: 0.505(S) HD2 :: 2.203(S) HD3 :: 2.398 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.S32 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.232 HA :: 4.271 HB2 :: 3.699 HB3 :: 3.768 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.G33 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.963 HA2 :: 3.702 HA3 :: 3.778 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 2.XYP1 Overall Status: Residue type XYP not supported. ########################################################################### Overall Results: #Consistent: 26 #Clerical: 0 #Suspicious: 6 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 33 Shift Relative Order (SRO) Results: #Consistent: 31 #Suspicious: 2 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 217 #Duplicate: 0 #Unknown: 0 #Suspicious: 13 #Anomalous: 1 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R9 HB2 = -0.115(S), Expected = 1.79, Std = 0.2700, ChiSquare = 1.7191e-12 1.R9 HB3 = -0.115(S), Expected = 1.76, Std = 0.2800, ChiSquare = 2.1357e-11 1.N13 HD21 = 9.025(S), Expected = 7.35, Std = 0.4800, ChiSquare = 4.8377e-04 1.Y17 HE1 = 5.805(S), Expected = 6.70, Std = 0.2300, ChiSquare = 9.9707e-05 1.Y17 HE2 = 5.805(S), Expected = 6.71, Std = 0.2300, ChiSquare = 8.3272e-05 1.N20 HB2 = -0.753(A), Expected = 2.81, Std = 0.3100, ChiSquare = 1.4215e-30 1.N20 HD22 = 4.098(S), Expected = 7.14, Std = 0.4900, ChiSquare = 5.3607e-10 1.N20 SRO Rule Break>> HD22 > HA : 0.996558505408063 1.S26 HA = 6.041(S), Expected = 4.48, Std = 0.4000, ChiSquare = 9.5204e-05 1.R30 HA = 2.684(S), Expected = 4.30, Std = 0.4600, ChiSquare = 4.4300e-04 1.R30 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.P31 HB2 = 0.688(S), Expected = 2.08, Std = 0.3500, ChiSquare = 6.9748e-05 1.P31 HB3 = 0.793(S), Expected = 2.00, Std = 0.3600, ChiSquare = 8.0005e-04 1.P31 HG2 = -0.116(S), Expected = 1.93, Std = 0.3100, ChiSquare = 4.1116e-11 1.P31 HG3 = 0.505(S), Expected = 1.90, Std = 0.3300, ChiSquare = 2.3654e-05 1.P31 HD2 = 2.203(S), Expected = 3.65, Std = 0.3500, ChiSquare = 3.5606e-05