Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.DPR1 Overall Status: Residue type DPR not supported. 1.MAA2 Overall Status: Residue type MAA not supported. 1.A3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.94 M 0.05 C Shift Assignments>> C :: 174.3(D) CA :: 48.0(D) CB :: 17.4(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.41(D) HA :: 4.83(D) HB1 :: 1.32(D) HB2 :: 1.32(D) HB3 :: 1.32(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.4(D) Ave N Shift Values>> N :: 123.23(3.54) 1.DVA4 Overall Status: Residue type DVA not supported. 1.MLE5 Overall Status: Residue type MLE not supported. 1.L6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.92 L 0.07 C Shift Assignments>> C :: 173.6 CA :: 53.9(D) CB :: 40.0(D) CG :: 25.3(D) CD1 :: 20.6(D) CD2 :: 23.4(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.46(D) HA :: 4.34(D) HB2 :: 1.97(D) HB3 :: 1.67(D) HG :: 1.83(D) HD11 :: 0.91(D) HD12 :: 0.91(D) HD13 :: 0.91(D) HD21 :: 0.98(D) HD22 :: 0.98(D) HD23 :: 0.98(D) 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) N Shift Assignments>> N :: 114.8(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> A 0.96 L 0.03 C Shift Assignments>> CA :: 48.9(D) CB :: 42.9(D) CG :: 24.6(D) CD1 :: 21.2(D) CD2 :: 23.8(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.20(D) HA :: 4.74(D) HB2 :: 1.61(D) HB3 :: 1.14(D) HG :: 1.52(D) HD11 :: 1.00(D) HD12 :: 1.00(D) HD13 :: 1.00(D) HD21 :: 0.81(D) HD22 :: 0.81(D) HD23 :: 0.81(D) 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) N Shift Assignments>> N :: 112.8 Ave N Shift Values>> N :: 121.86(3.9) 1.P8 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.99 C Shift Assignments>> C :: 171.0(S) CA :: 58.8(D) CB :: 25.3(S) CG :: 25.3(D) CD :: 46.9(S) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.74(D) HB2 :: 2.45(D) HB3 :: 1.79(D) HG2 :: 2.10(D) HG3 :: 2.01(D) HD2 :: 3.50(D) HD3 :: 3.39(D) 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.DLE9 Overall Status: Residue type DLE not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 3 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 3 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 4 #Suspicious: 0 C Shift Results: #Consistent: 1 #Duplicate: 15 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 34 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 1 #Duplicate: 2 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.A3 C = 174.3(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.0631e-01 1.A3 CA = 48.0(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.4327e-03 1.A3 CB = 17.4(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.7898e-01 1.A3 H = 8.41(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.2634e-01 1.A3 HA = 4.83(D), Expected = 4.26, Std = 0.4400, ChiSquare = 1.9516e-01 1.A3 HB1 = 1.32(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.0814e-01 1.A3 HB2 = 1.32(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.0814e-01 1.A3 HB3 = 1.32(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.0814e-01 1.A3 N = 122.4(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.1463e-01 1.L6 CA = 53.9(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1937e-01 1.L6 CB = 40.0(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.1918e-01 1.L6 CG = 25.3(D), Expected = 26.78, Std = 1.1000, ChiSquare = 1.7848e-01 1.L6 CD1 = 20.6(D), Expected = 24.72, Std = 1.5900, ChiSquare = 9.5643e-03 1.L6 CD2 = 23.4(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.0220e-01 1.L6 H = 7.46(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.3617e-01 1.L6 HA = 4.34(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.6606e-01 1.L6 HB2 = 1.97(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.8968e-01 1.L6 HB3 = 1.67(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.7692e-01 1.L6 HG = 1.83(D), Expected = 1.51, Std = 0.3300, ChiSquare = 3.3220e-01 1.L6 HD11 = 0.91(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6771e-01 1.L6 HD12 = 0.91(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6771e-01 1.L6 HD13 = 0.91(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.6771e-01 1.L6 HD21 = 0.98(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.8865e-01 1.L6 HD22 = 0.98(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.8865e-01 1.L6 HD23 = 0.98(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.8865e-01 1.L6 N = 114.8(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.0256e-02 1.L7 CA = 48.9(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.6054e-03 1.L7 CB = 42.9(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5365e-01 1.L7 CG = 24.6(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.7500e-02 1.L7 CD1 = 21.2(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.6840e-02 1.L7 CD2 = 23.8(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.8309e-01 1.L7 H = 7.20(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.1305e-01 1.L7 HA = 4.74(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.7153e-01 1.L7 HB2 = 1.61(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.0000e+00 1.L7 HB3 = 1.14(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.9117e-01 1.L7 HG = 1.52(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.7583e-01 1.L7 HD11 = 1.00(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7193e-01 1.L7 HD12 = 1.00(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7193e-01 1.L7 HD13 = 1.00(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.7193e-01 1.L7 HD21 = 0.81(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8265e-01 1.L7 HD22 = 0.81(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8265e-01 1.L7 HD23 = 0.81(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8265e-01 1.P8 Typing: Mistyped 1.P8 C = 171.0(S), Expected = 176.75, Std = 1.5100, ChiSquare = 1.4013e-04 1.P8 CA = 58.8(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.8800e-03 1.P8 CB = 25.3(S), Expected = 31.85, Std = 1.1800, ChiSquare = 2.8429e-08 1.P8 CG = 25.3(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.6236e-02 1.P8 CD = 46.9(S), Expected = 50.32, Std = 0.9900, ChiSquare = 5.5122e-04 1.P8 HA = 4.74(D), Expected = 4.40, Std = 0.3300, ChiSquare = 3.0287e-01 1.P8 HB2 = 2.45(D), Expected = 2.08, Std = 0.3500, ChiSquare = 2.9045e-01 1.P8 HB3 = 1.79(D), Expected = 2.00, Std = 0.3600, ChiSquare = 5.5967e-01 1.P8 HG2 = 2.10(D), Expected = 1.93, Std = 0.3100, ChiSquare = 5.8343e-01 1.P8 HG3 = 2.01(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.3888e-01 1.P8 HD2 = 3.50(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.6823e-01 1.P8 HD3 = 3.39(D), Expected = 3.61, Std = 0.3900, ChiSquare = 5.7268e-01