Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.F1 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 20.0(A) Ave N Shift Values>> N :: 120.45(4.18) 1.F2 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 72.9(A) Ave N Shift Values>> N :: 120.45(4.18) 1.H3 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 50.0(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H4 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 61.9(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I5 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 49.6(A) Ave N Shift Values>> N :: 121.46(4.28) 1.F6 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 63.7(A) Ave N Shift Values>> N :: 120.45(4.18) 1.R7 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 50.7(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G8 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Suspicious N Shift Assignments>> N :: 45.6(S) Ave N Shift Values>> N :: 109.67(3.87) 1.I9 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 57.3(A) Ave N Shift Values>> N :: 121.46(4.28) 1.V10 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 54.0(A) Ave N Shift Values>> N :: 121.14(4.54) 1.H11 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 63.1(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V12 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 47.6(A) Ave N Shift Values>> N :: 121.14(4.54) 1.G13 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Suspicious N Shift Assignments>> N :: 43.7(S) Ave N Shift Values>> N :: 109.67(3.87) 1.K14 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 56.7(A) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T15 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 66.6(A) Ave N Shift Values>> N :: 115.42(4.75) 1.I16 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 39.9(A) Ave N Shift Values>> N :: 121.46(4.28) 1.H17 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 58.6(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R18 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 65.6(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L19 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 53.6(A) Ave N Shift Values>> N :: 121.86(3.9) 1.V20 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 48.4(A) Ave N Shift Values>> N :: 121.14(4.54) 1.T21 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Anomalous N Shift Assignments>> N :: 47.8(A) Ave N Shift Values>> N :: 115.42(4.75) 1.G22 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Suspicious N Shift Assignments>> N :: 131.4(S) Ave N Shift Values>> N :: 109.67(3.87) 1.NH223 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 0 #Suspicious: 3 #Anomalous: 19 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 22 Shift Relative Order (SRO) Results: #Consistent: 22 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 19 Error Summary: 1.F1 N = 20.0(A), Expected = 120.45, Std = 4.1800, ChiSquare = 0.0000e+00 1.F2 N = 72.9(A), Expected = 120.45, Std = 4.1800, ChiSquare = 5.5322e-30 1.H3 N = 50.0(A), Expected = 119.69, Std = 4.0000, ChiSquare = 5.5690e-68 1.H4 N = 61.9(A), Expected = 119.69, Std = 4.0000, ChiSquare = 2.5995e-47 1.I5 N = 49.6(A), Expected = 121.46, Std = 4.2800, ChiSquare = 2.9021e-63 1.F6 N = 63.7(A), Expected = 120.45, Std = 4.1800, ChiSquare = 5.5160e-42 1.R7 N = 50.7(A), Expected = 120.80, Std = 3.6800, ChiSquare = 6.7081e-81 1.G8 N = 45.6(S), Expected = 109.67, Std = 3.8700, ChiSquare = 1.4599e-61 1.I9 N = 57.3(A), Expected = 121.46, Std = 4.2800, ChiSquare = 8.4517e-51 1.V10 N = 54.0(A), Expected = 121.14, Std = 4.5400, ChiSquare = 1.7366e-49 1.H11 N = 63.1(A), Expected = 119.69, Std = 4.0000, ChiSquare = 1.9352e-45 1.V12 N = 47.6(A), Expected = 121.14, Std = 4.5400, ChiSquare = 5.1893e-59 1.G13 N = 43.7(S), Expected = 109.67, Std = 3.8700, ChiSquare = 3.7103e-65 1.K14 N = 56.7(A), Expected = 121.05, Std = 3.7700, ChiSquare = 2.5264e-65 1.T15 N = 66.6(A), Expected = 115.42, Std = 4.7500, ChiSquare = 8.8643e-25 1.I16 N = 39.9(A), Expected = 121.46, Std = 4.2800, ChiSquare = 5.8503e-81 1.H17 N = 58.6(A), Expected = 119.69, Std = 4.0000, ChiSquare = 1.1662e-52 1.R18 N = 65.6(A), Expected = 120.80, Std = 3.6800, ChiSquare = 7.3419e-51 1.L19 N = 53.6(A), Expected = 121.86, Std = 3.9000, ChiSquare = 1.3696e-68 1.V20 N = 48.4(A), Expected = 121.14, Std = 4.5400, ChiSquare = 8.9679e-58 1.T21 N = 47.8(A), Expected = 115.42, Std = 4.7500, ChiSquare = 5.4939e-46 1.G22 N = 131.4(S), Expected = 109.67, Std = 3.8700, ChiSquare = 1.9658e-08