Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.TPI1 Overall Status: Residue type TPI not supported. 1.R2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.58 R 0.41 C Shift Assignments>> CA :: 51.12(D) CB :: 28.15(D) CG :: 26.57(D) CD :: 42.86(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.67(D) HA :: 4.74(D) HB2 :: 1.96(D) HB3 :: 1.84(D) HG2 :: 1.72(D) HG3 :: 1.72(D) HD2 :: 3.23(D) HD3 :: 3.23(D) HE :: 7.87(D) 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.P3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.98 L 0.01 C Shift Assignments>> CA :: 60.51(D) CB :: 28.37(D) CG :: 26.52(D) CD :: 49.34(D) 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 :: 4.38(D) HB2 :: 2.10(D) HB3 :: 1.83(D) HG2 :: 1.93(D) HG3 :: 1.93(D) HD2 :: 3.75(D) HD3 :: 3.66(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.F4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.78 L 0.14 I 0.05 C Shift Assignments>> CA :: 52.79(D) CB :: 37.04(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.13(D) HA :: 4.79(D) HB2 :: 3.09(D) HB3 :: 2.95(D) 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.P5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 60.76(D) CB :: 28.71(D) CG :: 26.45(D) CD :: 49.19(D) 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 :: 4.34(D) HB2 :: 2.05(D) HB3 :: 1.83(D) HG2 :: 1.91(D) HG3 :: 1.83(D) HD2 :: 3.72(D) HD3 :: 3.41(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.F6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> F 0.77 I 0.12 L 0.08 C Shift Assignments>> CA :: 54.58(D) CB :: 37.00(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.75(D) HA :: 4.67(D) HB2 :: 3.29(D) HB3 :: 3.02(D) 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.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.99 C Shift Assignments>> CA :: 52.17(D) CB :: 41.57(D) CG :: 26.52(D) CD1 :: 24.21(D) CD2 :: 22.92(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 :: 8.03(D) HA :: 4.44(D) HB2 :: 1.68(D) HB3 :: 1.68(D) HG :: 1.72(D) HD11 :: 0.97(D) HD12 :: 0.97(D) HD13 :: 0.97(D) HD21 :: 0.96(D) HD22 :: 0.96(D) HD23 :: 0.96(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) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 6 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 6 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 6 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 21 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 42 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R2 CA = 51.12(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.4450e-02 1.R2 CB = 28.15(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.6349e-01 1.R2 CG = 26.57(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.9380e-01 1.R2 CD = 42.86(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.3317e-01 1.R2 H = 8.67(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.8086e-01 1.R2 HA = 4.74(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.3881e-01 1.R2 HB2 = 1.96(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.2894e-01 1.R2 HB3 = 1.84(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.7510e-01 1.R2 HG2 = 1.72(D), Expected = 1.57, Std = 0.2700, ChiSquare = 5.7851e-01 1.R2 HG3 = 1.72(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.3480e-01 1.R2 HD2 = 3.23(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.4671e-01 1.R2 HD3 = 3.23(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.1707e-01 1.R2 HE = 7.87(D), Expected = 7.40, Std = 0.6300, ChiSquare = 4.5565e-01 1.P3 CA = 60.51(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.3559e-02 1.P3 CB = 28.37(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.1865e-03 1.P3 CG = 26.52(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.5095e-01 1.P3 CD = 49.34(D), Expected = 50.32, Std = 0.9900, ChiSquare = 3.2222e-01 1.P3 HA = 4.38(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.5167e-01 1.P3 HB2 = 2.10(D), Expected = 2.08, Std = 0.3500, ChiSquare = 9.5443e-01 1.P3 HB3 = 1.83(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.3677e-01 1.P3 HG2 = 1.93(D), Expected = 1.93, Std = 0.3100, ChiSquare = 1.0000e+00 1.P3 HG3 = 1.93(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.2757e-01 1.P3 HD2 = 3.75(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.7510e-01 1.P3 HD3 = 3.66(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.9799e-01 1.F4 CA = 52.79(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.9555e-02 1.F4 CB = 37.04(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.5810e-01 1.F4 H = 8.13(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.4939e-01 1.F4 HA = 4.79(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.7894e-01 1.F4 HB2 = 3.09(D), Expected = 3.00, Std = 0.3700, ChiSquare = 8.0782e-01 1.F4 HB3 = 2.95(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.6012e-01 1.P5 CA = 60.76(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.0877e-02 1.P5 CB = 28.71(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.7905e-03 1.P5 CG = 26.45(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.0890e-01 1.P5 CD = 49.19(D), Expected = 50.32, Std = 0.9900, ChiSquare = 2.5370e-01 1.P5 HA = 4.34(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.5573e-01 1.P5 HB2 = 2.05(D), Expected = 2.08, Std = 0.3500, ChiSquare = 9.3169e-01 1.P5 HB3 = 1.83(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.3677e-01 1.P5 HG2 = 1.91(D), Expected = 1.93, Std = 0.3100, ChiSquare = 9.4856e-01 1.P5 HG3 = 1.83(D), Expected = 1.90, Std = 0.3300, ChiSquare = 8.3201e-01 1.P5 HD2 = 3.72(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.4148e-01 1.P5 HD3 = 3.41(D), Expected = 3.61, Std = 0.3900, ChiSquare = 6.0808e-01 1.F6 CA = 54.58(D), Expected = 58.08, Std = 2.5700, ChiSquare = 1.7324e-01 1.F6 CB = 37.00(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.5254e-01 1.F6 H = 7.75(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.9687e-01 1.F6 HA = 4.67(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.4405e-01 1.F6 HB2 = 3.29(D), Expected = 3.00, Std = 0.3700, ChiSquare = 4.3317e-01 1.F6 HB3 = 3.02(D), Expected = 2.93, Std = 0.4000, ChiSquare = 8.2198e-01 1.L7 CA = 52.17(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.0529e-01 1.L7 CB = 41.57(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.9386e-01 1.L7 CG = 26.52(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.1315e-01 1.L7 CD1 = 24.21(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.4840e-01 1.L7 CD2 = 22.92(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.0624e-01 1.L7 H = 8.03(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.5832e-01 1.L7 HA = 4.44(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.9848e-01 1.L7 HB2 = 1.68(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.3688e-01 1.L7 HB3 = 1.68(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.5672e-01 1.L7 HG = 1.72(D), Expected = 1.51, Std = 0.3300, ChiSquare = 5.2454e-01 1.L7 HD11 = 0.97(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.3204e-01 1.L7 HD12 = 0.97(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.3204e-01 1.L7 HD13 = 0.97(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.3204e-01 1.L7 HD21 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L7 HD22 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01 1.L7 HD23 = 0.96(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.2772e-01