Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.I1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 3.86 HB :: 1.92 HG12 :: 1.51 HG13 :: 1.12 HG21 :: 0.90 HG22 :: 0.90 HG23 :: 0.90 HD11 :: 0.84 HD12 :: 0.84 HD13 :: 0.84 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.C2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.80 HA :: 4.95 HB2 :: 2.93 HB3 :: 3.00 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.L3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.01 HA :: 4.25 HB2 :: 1.26 HB3 :: 1.08 HG :: 1.18 HD11 :: 0.44 HD12 :: 0.44 HD13 :: 0.44 HD21 :: 0.38 HD22 :: 0.38 HD23 :: 0.38 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.K4 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 8.01 HA :: 4.08 HB2 :: 1.27 HB3 :: 1.27 HG2 :: 1.22 HG3 :: 1.22 HD2 :: 1.56 HD3 :: 1.56 HE2 :: 2.87 HE3 :: 2.87 HZ1 :: 7.47(U) HZ2 :: 7.47(U) HZ3 :: 7.47(U) 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.K5 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 7.78 HA :: 3.95 HB2 :: 1.28 HB3 :: 1.28 HG2 :: 0.87 HG3 :: 0.87 HD2 :: 1.30 HD3 :: 1.30 HE2 :: 2.64 HE3 :: 2.64 HZ1 :: 7.54(U) HZ2 :: 7.54(U) HZ3 :: 7.54(U) 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.W6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.69 HA :: 4.76 HB2 :: 2.74 HB3 :: 2.09 HD1 :: 7.26 HE1 :: 10.40 HE3 :: 7.13 HZ2 :: 7.35 HZ3 :: 6.75 HH2 :: 6.98 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.P7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.21 HB2 :: 1.78 HB3 :: 2.19 HG2 :: 1.88 HG3 :: 1.96 HD2 :: 3.65 HD3 :: 3.82 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.W8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 6.47 HA :: 4.37 HB2 :: 3.11 HB3 :: 3.11 HD1 :: 7.23 HE1 :: 10.47 HE3 :: 7.28 HZ2 :: 6.69 HZ3 :: 7.28 HH2 :: 6.91 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.W9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.36 HA :: 4.66 HB2 :: 2.95 HB3 :: 3.13 HD1 :: 7.14 HE1 :: 10.30 HE3 :: 7.65 HZ2 :: 7.52 HZ3 :: 7.17 HH2 :: 7.18 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.P10 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> HA :: 4.12 HB2 :: 0.71(S) HB3 :: 1.63 HG2 :: 0.28(S) HG3 :: 1.12 HD2 :: 2.23(S) HD3 :: 3.57 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.W11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 5.78 HA :: 4.74 HB2 :: 2.91 HB3 :: 3.35 HD1 :: 7.18 HE1 :: 10.50 HE3 :: 6.48 HZ2 :: 7.24 HZ3 :: 6.39 HH2 :: 6.82 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.R12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.30 HA :: 4.31 HB2 :: 1.85 HB3 :: 1.96 HG2 :: 1.64 HG3 :: 1.64 HD2 :: 3.18 HD3 :: 3.18 HE :: 7.31 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.R13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.31 HA :: 4.47 HB2 :: 1.74 HB3 :: 1.89 HG2 :: 1.56 HG3 :: 1.66 HD2 :: 3.17 HD3 :: 3.17 HE :: 7.25 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.C14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.15 HA :: 4.83 HB2 :: 3.04 HB3 :: 3.18 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.K15 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Unknown N Shifts: Indeterminable H Shift Assignments>> H :: 8.41 HA :: 4.24 HB2 :: 1.64 HB3 :: 1.76 HG2 :: 1.39 HG3 :: 1.39 HD2 :: 1.63 HD3 :: 1.63 HE2 :: 2.91 HE3 :: 2.91 HZ1 :: 7.56(U) HZ2 :: 7.56(U) HZ3 :: 7.56(U) 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.NH216 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 11 #Clerical: 3 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 0 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 15 Shift Relative Order (SRO) Results: #Consistent: 15 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 128 #Duplicate: 0 #Unknown: 9 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K4 HZ1 = 7.47(U) 1.K4 HZ2 = 7.47(U) 1.K4 HZ3 = 7.47(U) 1.K5 HZ1 = 7.54(U) 1.K5 HZ2 = 7.54(U) 1.K5 HZ3 = 7.54(U) 1.P10 HB2 = 0.71(S), Expected = 2.08, Std = 0.3500, ChiSquare = 9.0672e-05 1.P10 HG2 = 0.28(S), Expected = 1.93, Std = 0.3100, ChiSquare = 1.0231e-07 1.P10 HD2 = 2.23(S), Expected = 3.65, Std = 0.3500, ChiSquare = 4.9677e-05 1.K15 HZ1 = 7.56(U) 1.K15 HZ2 = 7.56(U) 1.K15 HZ3 = 7.56(U)