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 :: 8.035 HA :: 3.952 HB2 :: 1.752 HB3 :: 1.370 HG2 :: 1.080 HG3 :: 0.992 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 :: 8.329 HA :: 4.552 HB2 :: 2.975 HB3 :: 2.708 HD1 :: 7.040 HD2 :: 7.040 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 :: 8.018 HA :: 4.283 HB2 :: 1.701 HB3 :: 1.701 HG2 :: 2.003 HG3 :: 2.003 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 :: 8.096 HA :: 4.427 HB2 :: 2.567 HB3 :: 2.261 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 :: 8.330 HA :: 4.867 HB2 :: 3.128 HB3 :: 2.862 HD1 :: 6.917 HE1 :: 9.467 HE3 :: 7.126 HZ2 :: 6.420 HZ3 :: 6.872 HH2 :: 6.613 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 :: 8.630 HA :: 4.386 HB2 :: 1.342 HB3 :: 1.342 HG :: 1.171 HD11 :: 0.605 HD12 :: 0.605 HD13 :: 0.605 HD21 :: 0.533 HD22 :: 0.533 HD23 :: 0.533 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 :: 8.463 HA :: 4.486 HB2 :: 2.931 HB3 :: 2.509 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 :: 8.955 HA :: 4.375 HB2 :: 2.698 HB3 :: 2.571 HD21 :: 6.717 HD22 :: 7.454 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 :: 4.245 HB2 :: 1.768 HB3 :: 1.768 HG2 :: 1.234 HG3 :: 1.234 HD2 :: 1.538 HD3 :: 1.437 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 :: 8.806 HA :: 4.070 HB2 :: 3.030 HB3 :: 2.391 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 :: 7.609 HA :: 3.975 HB2 :: 3.037 HB3 :: 3.001 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 :: 7.610 HA :: 3.971 HB2 :: 1.346 HB3 :: 1.346 HG :: 1.251 HD11 :: 0.756 HD12 :: 0.756 HD13 :: 0.756 HD21 :: 0.641 HD22 :: 0.641 HD23 :: 0.641 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 :: 8.391 HA :: 4.551 HB2 :: 2.349 HB3 :: 2.254 HD21 :: 6.588 HD22 :: 7.124 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 :: 9.049 HA :: 4.226 HB2 :: 1.232(S) HB3 :: 0.182(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 :: 7.629 HA :: 4.319 HB2 :: 2.959 HB3 :: 2.697 HD1 :: 7.109 HD2 :: 7.109 HE1 :: 7.043 HE2 :: 7.043 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 :: 8.140 HA :: 3.972 HB2 :: 1.505 HB3 :: 1.413 HG2 :: 0.920 HG3 :: 0.772 HD2 :: 2.789 HD3 :: 2.789 HE :: 7.075 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 :: 6.021(S) HA :: 4.007 HB2 :: 1.799 HB3 :: 1.566 HG2 :: 1.105 HG3 :: 1.105 HD2 :: 1.523 HD3 :: 1.523 HE2 :: 2.758 HE3 :: 2.758 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 :: 8.259 HA :: 4.170 HB2 :: 2.092 HB3 :: 2.013 HG2 :: 1.838 HG3 :: 1.789 HD2 :: 3.402 HD3 :: 3.338 HE :: 7.288 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 :: 8.705 HA :: 4.146 HB2 :: 1.527 HB3 :: 1.527 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 :: 7.504 HA :: 4.959 HB2 :: 1.415 HB3 :: 1.415 HG2 :: 1.173 HG3 :: 1.173 HD2 :: 1.233 HD3 :: 1.233 HE2 :: 2.536 HE3 :: 2.536 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 :: 9.624 HA :: 3.943 HB2 :: 3.067 HB3 :: 2.967 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 :: 9.084 HA :: 3.959 HB2 :: 2.907 HB3 :: 2.468 HD1 :: 6.829 HD2 :: 6.829 HE1 :: 7.066 HE2 :: 7.066 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 :: 8.776 HA :: 4.048 HB2 :: 2.036 HB3 :: 1.471 HG2 :: 1.364 HG3 :: 1.323 HD2 :: 3.138 HD3 :: 2.986 HE :: 7.232 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 :: 8.250 HA :: 4.725 HB2 :: 3.036 HB3 :: 2.398 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 :: 7.503 HA2 :: 4.017 HA3 :: 3.611 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 :: 8.696 HA :: 4.088 HB1 :: 1.409 HB2 :: 1.409 HB3 :: 1.409 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 :: 8.463 HA :: 4.398 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 :: 7.307 HA :: 2.508(S) HB2 :: 0.481(S) HB3 :: 0.481(S) HG2 :: 0.138(S) HG3 :: -0.841(S) HD2 :: 0.575(S) HD3 :: -0.228(S) HE2 :: 2.035(S) HE3 :: 0.350(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 :: 7.718 HA :: 4.298 HB2 :: 2.912 HB3 :: 2.779 HD1 :: 7.066 HD2 :: 7.066 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 :: 7.835 HA :: 4.287 HB2 :: 2.370 HB3 :: 2.370 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.AQN1 Overall Status: Residue type AQN not supported. 3.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 = 1.232(S), Expected = 2.81, Std = 0.3100, ChiSquare = 3.5745e-07 1.N15 HB3 = 0.182(S), Expected = 2.75, Std = 0.3300, ChiSquare = 7.1490e-15 1.K18 H = 6.021(S), Expected = 8.19, Std = 0.6000, ChiSquare = 3.0035e-04 1.K29 HA = 2.508(S), Expected = 4.27, Std = 0.4400, ChiSquare = 6.2137e-05 1.K29 HB2 = 0.481(S), Expected = 1.78, Std = 0.2500, ChiSquare = 2.0362e-07 1.K29 HB3 = 0.481(S), Expected = 1.74, Std = 0.2700, ChiSquare = 3.1169e-06 1.K29 HG2 = 0.138(S), Expected = 1.37, Std = 0.2600, ChiSquare = 2.1535e-06 1.K29 HG3 = -0.841(S), Expected = 1.35, Std = 0.2800, ChiSquare = 5.0766e-15 1.K29 HD2 = 0.575(S), Expected = 1.61, Std = 0.2200, ChiSquare = 2.5443e-06 1.K29 HD3 = -0.228(S), Expected = 1.60, Std = 0.2200, ChiSquare = 9.6438e-17 1.K29 HE2 = 2.035(S), Expected = 2.92, Std = 0.1900, ChiSquare = 3.1946e-06 1.K29 HE3 = 0.350(A), Expected = 2.91, Std = 0.2000, ChiSquare = 1.6395e-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