Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.79 L 0.14 R 0.03 F 0.01 C Shift Assignments>> C :: 174.824 CA :: 45.015 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.792 HA3 :: 3.364 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.75 R 0.15 G 0.08 C Shift Assignments>> CA :: 53.328 CB :: 43.051 CG :: 27.277 CD1 :: 26.053 CD2 :: 24.915 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 :: 8.393 HA :: 4.528 HB2 :: 1.362 HB3 :: 1.883 HG :: 1.592 HD11 :: 0.874 HD12 :: 0.874 HD13 :: 0.874 HD21 :: 0.847 HD22 :: 0.847 HD23 :: 0.847 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 :: 118.463 Ave N Shift Values>> N :: 121.86(3.9) 1.R3 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.38 L 0.32 G 0.28 C Shift Assignments>> C :: 173.577 CA :: 54.496 CB :: 28.515 CD :: 43.895 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 :: 7.860 HA :: 4.476 HB2 :: 1.187 HB3 :: 1.519 HG2 :: 1.168 HG3 :: 1.214 HD2 :: 2.876 HD3 :: 3.169 HH11 :: 7.763 HH12 :: 7.658 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) N Shift Assignments>> N :: 116.545 NH1 :: 110.108(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R4 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.69 G 0.3 C Shift Assignments>> CA :: 57.965 CB :: 34.422 CG :: 28.089 CD :: 43.308 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 :: 7.140 HA :: 4.395 HB2 :: 1.537 HB3 :: 1.663 HG2 :: 1.338 HG3 :: 1.443 HD3 :: 3.022 HH11 :: 7.685 HH12 :: 7.578 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) N Shift Assignments>> N :: 114.271 NH1 :: 108.792(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L5 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.96 A 0.02 C Shift Assignments>> CA :: 53.759 CB :: 46.890 CG :: 31.828(S) CD1 :: 25.702 CD2 :: 24.706 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>> HA :: 4.407 HB2 :: 0.814 HB3 :: 1.100 HG :: 1.027 HD11 :: 0.670 HD12 :: 0.670 HD13 :: 0.670 HD21 :: 0.612 HD22 :: 0.612 HD23 :: 0.612 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.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 F 0.25 V 0.06 M 0.05 C Shift Assignments>> C :: 174.252 CA :: 60.052 CB :: 36.777 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 :: 8.414 HA :: 3.979 HB2 :: 3.032 HB3 :: 3.639 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) N Shift Assignments>> N :: 114.237 Ave N Shift Values>> N :: 120.45(4.18) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 L 0.1 M 0.06 V 0.01 C Shift Assignments>> C :: 178.138 CA :: 53.922 CB :: 20.536 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.647 HA :: 4.245 HB1 :: 1.375 HB2 :: 1.375 HB3 :: 1.375 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.916 Ave N Shift Values>> N :: 123.23(3.54) 1.N8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> N 0.81 L 0.1 F 0.07 C Shift Assignments>> C :: 174.376 CA :: 52.054 CB :: 39.512 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 6.983 HA :: 4.645 HB2 :: 1.876 HB3 :: 2.948 HD21 :: 8.162 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) N Shift Assignments>> N :: 118.947 ND2 :: 104.743(S) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.68 I 0.16 M 0.12 R 0.02 C Shift Assignments>> C :: 174.086 CA :: 59.380 CB :: 29.569 CG :: 34.634 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.315 HA :: 3.589 HB2 :: 1.652 HB3 :: 1.795 HG2 :: 2.098 HG3 :: 2.150 HE21 :: 7.212 HE22 :: 6.725 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 114.393 NE2 :: 108.237 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 L 0.42 C Shift Assignments>> C :: 174.539 CA :: 56.216 CB :: 45.095 CD1 :: 25.310 CD2 :: 24.850 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 :: 7.719 HA :: 4.401 HB2 :: 1.382 HB3 :: 1.607 HG :: 1.396 HD11 :: 0.862 HD12 :: 0.862 HD13 :: 0.862 HD21 :: 0.825 HD22 :: 0.825 HD23 :: 0.825 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 :: 110.452 Ave N Shift Values>> N :: 121.86(3.9) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.97 A 0.01 V 0.01 C Shift Assignments>> C :: 174.454 CA :: 60.138 CB :: 35.007 CG1 :: 18.556 CG2 :: 16.218 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.717 HA :: 4.393 HB :: 1.872 HG11 :: 0.833 HG12 :: 0.833 HG13 :: 0.833 HG21 :: 0.827 HG22 :: 0.827 HG23 :: 0.827 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 111.103 Ave N Shift Values>> N :: 121.14(4.54) 1.G12 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.37 L 0.32 R 0.24 F 0.04 C Shift Assignments>> C :: 174.551 CA :: 44.173 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.980 HA2 :: 3.562 HA3 :: 5.389(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.582 Ave N Shift Values>> N :: 109.67(3.87) 1.R13 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.63 G 0.36 C Shift Assignments>> CA :: 54.347 CB :: 33.195 CG :: 27.813 CD :: 43.810 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 :: 7.082 HA :: 5.167 HB2 :: 1.061 HB3 :: 1.200 HG2 :: 1.130 HG3 :: 1.245 HD2 :: 2.679 HD3 :: 2.847 HH11 :: 7.419 HH12 :: 7.316 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) N Shift Assignments>> N :: 119.199 NH1 :: 110.315(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R14 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> G 0.66 R 0.33 C Shift Assignments>> C :: 175.104 CB :: 33.751 CG :: 27.247 CD :: 44.292 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>> HB2 :: 1.535 HB3 :: 1.797 HG3 :: 1.511 HD2 :: 2.993 HD3 :: 3.085 HH11 :: 7.200 HH12 :: 7.104 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) N Shift Assignments>> NH1 :: 109.327(A) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 N 0.39 F 0.1 R 0.04 C Shift Assignments>> CA :: 52.024 CB :: 41.470 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.163 HA :: 5.321 HB3 :: 2.687 HD21 :: 7.467 HD22 :: 7.027 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) N Shift Assignments>> N :: 115.564 ND2 :: 109.717 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.ILM1 Overall Status: Residue type ILM not supported. ########################################################################### Overall Results: #Consistent: 8 #Clerical: 0 #Suspicious: 2 #Anomalous: 4 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 15 #Suspicious: 0 C Shift Results: #Consistent: 54 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 108 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 14 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 4 Error Summary: 1.R3 NH1 = 110.108(A), Expected = 73.82, Std = 4.6200, ChiSquare = 4.0122e-15 1.R4 NH1 = 108.792(A), Expected = 73.82, Std = 4.6200, ChiSquare = 3.7410e-14 1.L5 Typing: Mistyped 1.L5 CG = 31.828(S), Expected = 26.78, Std = 1.1000, ChiSquare = 4.4518e-06 1.N8 ND2 = 104.743(S), Expected = 112.75, Std = 2.2300, ChiSquare = 3.2994e-04 1.G12 HA3 = 5.389(S), Expected = 3.90, Std = 0.3700, ChiSquare = 5.7139e-05 1.R13 NH1 = 110.315(A), Expected = 73.82, Std = 4.6200, ChiSquare = 2.8036e-15 1.R14 NH1 = 109.327(A), Expected = 73.82, Std = 4.6200, ChiSquare = 1.5240e-14