Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.PCA1 Overall Status: Residue type PCA not supported. 1.G2 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.35(D) HA2 :: 3.98(D) HA3 :: 4.09(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.P3 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> HA :: 4.43(D) HB2 :: 2.05(D) HB3 :: 2.22(D) HG2 :: 1.83(D) HG3 :: 1.92(D) HD2 :: 3.68(D) HD3 :: 3.68(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.W4 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.25(D) HA :: 4.57(D) HB2 :: 3.29(D) HB3 :: 3.29(D) HD1 :: 7.31(D) HE1 :: 10.52(D) HE3 :: 7.54(D) 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.L5 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.92(D) HA :: 4.16(D) HB2 :: 1.61(D) HB3 :: 1.56(D) HG :: 1.48(D) HD11 :: 0.85(D) HD12 :: 0.85(D) HD13 :: 0.85(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) 1.E6 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.15(D) HA :: 4.10(D) HB2 :: 2.05(D) HB3 :: 1.97(D) HG2 :: 2.27(D) HG3 :: 2.27(D) 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.E7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.24 HA :: 4.20 HB2 :: 2.05 HB3 :: 2.05 HG2 :: 2.32 HG3 :: 2.32 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.E8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.21 HA :: 4.16 HB2 :: 2.06 HB3 :: 2.01 HG2 :: 2.25 HG3 :: 2.25 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.E9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.28 HA :: 4.02 HB2 :: 2.05 HB3 :: 2.05 HG2 :: 2.39 HG3 :: 2.26 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.E10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.11 HA :: 4.13 HB2 :: 2.03 HB3 :: 2.03 HG2 :: 2.34 HG3 :: 2.27 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.A11 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.98(D) HA :: 3.98(D) HB1 :: 1.24(D) HB2 :: 1.24(D) HB3 :: 1.24(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.Y12 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.95(D) HA :: 4.30(D) HB2 :: 2.91(D) HB3 :: 2.82(D) HD1 :: 7.02 HD2 :: 7.02 HE1 :: 6.78 HE2 :: 6.78 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) 1.G13 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.05(D) HA2 :: 4.03(D) HA3 :: 3.89(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.W14 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.66(D) HA :: 4.47(D) HB2 :: 3.39(D) HB3 :: 3.26(D) HD1 :: 7.36(D) HE1 :: 10.44(D) HE3 :: 7.49 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.NLE15 Overall Status: Residue type NLE not supported. 1.D16 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 7.59(D) HA :: 4.52(D) HB2 :: 2.72(D) HB3 :: 2.45(D) 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.F17 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Duplicate N Shifts: Indeterminable H Shift Assignments>> H :: 8.01(D) HA :: 4.48(D) HB2 :: 3.21(D) HB3 :: 2.97(D) HD1 :: 7.26(D) HD2 :: 7.26(D) HE1 :: 7.14(D) HE2 :: 7.14(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.NH218 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 4 #Clerical: 11 #Suspicious: 0 #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: 29 #Duplicate: 64 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G2 H = 8.35(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.7545e-01 1.G2 HA2 = 3.98(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.7844e-01 1.G2 HA3 = 4.09(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.0759e-01 1.P3 HA = 4.43(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.2757e-01 1.P3 HB2 = 2.05(D), Expected = 2.08, Std = 0.3500, ChiSquare = 9.3169e-01 1.P3 HB3 = 2.22(D), Expected = 2.00, Std = 0.3600, ChiSquare = 5.4113e-01 1.P3 HG2 = 1.83(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.4701e-01 1.P3 HG3 = 1.92(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.5167e-01 1.P3 HD2 = 3.68(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.3169e-01 1.P3 HD3 = 3.68(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.5756e-01 1.W4 H = 8.25(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.5962e-01 1.W4 HA = 4.57(D), Expected = 4.68, Std = 0.5300, ChiSquare = 8.3558e-01 1.W4 HB2 = 3.29(D), Expected = 3.19, Std = 0.3500, ChiSquare = 7.7510e-01 1.W4 HB3 = 3.29(D), Expected = 3.12, Std = 0.3600, ChiSquare = 6.3677e-01 1.W4 HD1 = 7.31(D), Expected = 7.14, Std = 0.3600, ChiSquare = 6.3677e-01 1.W4 HE1 = 10.52(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.0499e-01 1.W4 HE3 = 7.54(D), Expected = 7.31, Std = 0.4100, ChiSquare = 5.7481e-01 1.L5 H = 7.92(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.3342e-01 1.L5 HA = 4.16(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.3354e-01 1.L5 HB2 = 1.61(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.0000e+00 1.L5 HB3 = 1.56(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.1153e-01 1.L5 HG = 1.48(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.2757e-01 1.L5 HD11 = 0.85(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2098e-01 1.L5 HD12 = 0.85(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2098e-01 1.L5 HD13 = 0.85(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.2098e-01 1.L5 HD21 = 0.81(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8265e-01 1.L5 HD22 = 0.81(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8265e-01 1.L5 HD23 = 0.81(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.8265e-01 1.E6 H = 8.15(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.6030e-01 1.E6 HA = 4.10(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.1447e-01 1.E6 HB2 = 2.05(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.8640e-01 1.E6 HB3 = 1.97(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.3071e-01 1.E6 HG2 = 2.27(D), Expected = 2.27, Std = 0.2100, ChiSquare = 1.0000e+00 1.E6 HG3 = 2.27(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.2757e-01 1.A11 H = 7.98(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1387e-01 1.A11 HA = 3.98(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.2454e-01 1.A11 HB1 = 1.24(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.7224e-01 1.A11 HB2 = 1.24(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.7224e-01 1.A11 HB3 = 1.24(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.7224e-01 1.Y12 H = 7.95(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.1226e-01 1.Y12 HA = 4.30(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.5567e-01 1.Y12 HB2 = 2.91(D), Expected = 2.91, Std = 0.3700, ChiSquare = 1.0000e+00 1.Y12 HB3 = 2.82(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.5910e-01 1.G13 H = 8.05(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.6664e-01 1.G13 HA2 = 4.03(D), Expected = 3.97, Std = 0.3700, ChiSquare = 8.7118e-01 1.G13 HA3 = 3.89(D), Expected = 3.90, Std = 0.3700, ChiSquare = 9.7844e-01 1.W14 H = 7.66(D), Expected = 8.29, Std = 0.7900, ChiSquare = 4.2518e-01 1.W14 HA = 4.47(D), Expected = 4.68, Std = 0.5300, ChiSquare = 6.9194e-01 1.W14 HB2 = 3.39(D), Expected = 3.19, Std = 0.3500, ChiSquare = 5.6771e-01 1.W14 HB3 = 3.26(D), Expected = 3.12, Std = 0.3600, ChiSquare = 6.9736e-01 1.W14 HD1 = 7.36(D), Expected = 7.14, Std = 0.3600, ChiSquare = 5.4113e-01 1.W14 HE1 = 10.44(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.8544e-01 1.D16 H = 7.59(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.1447e-01 1.D16 HA = 4.52(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.2684e-01 1.D16 HB2 = 2.72(D), Expected = 2.72, Std = 0.2600, ChiSquare = 1.0000e+00 1.D16 HB3 = 2.45(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.5325e-01 1.F17 H = 8.01(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.2689e-01 1.F17 HA = 4.48(D), Expected = 4.63, Std = 0.5700, ChiSquare = 7.9243e-01 1.F17 HB2 = 3.21(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.7033e-01 1.F17 HB3 = 2.97(D), Expected = 2.93, Std = 0.4000, ChiSquare = 9.2034e-01 1.F17 HD1 = 7.26(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.1882e-01 1.F17 HD2 = 7.26(D), Expected = 7.06, Std = 0.3100, ChiSquare = 5.1882e-01 1.F17 HE1 = 7.14(D), Expected = 7.08, Std = 0.3100, ChiSquare = 8.4653e-01 1.F17 HE2 = 7.14(D), Expected = 7.08, Std = 0.3200, ChiSquare = 8.5127e-01