Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.W1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 56.100 CB :: 29.468 CD1 :: 127.955 CE3 :: 120.687 CZ2 :: 114.612 CZ3 :: 122.081 CH2 :: 124.751 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> HA :: 4.142 HB2 :: 3.231 HB3 :: 3.162 HD1 :: 7.109 HE3 :: 7.421 HZ2 :: 7.324 HZ3 :: 6.942 HH2 :: 7.054 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.Y2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.99 C Shift Assignments>> CA :: 58.182 CB :: 38.856 CD1 :: 132.922 CE1 :: 118.071 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.204 HA :: 4.353 HB2 :: 2.772 HB3 :: 2.704 HD1 :: 6.846 HD2 :: 6.846 HE1 :: 6.611 HE2 :: 6.611 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.H3 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 55.071 CB :: 28.784 CD2 :: 136.015(S) CE1 :: 119.851(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.188 HA :: 4.407 HB2 :: 3.011 HB3 :: 2.905 HD2 :: 8.302 HE1 :: 7.023 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) SRO Rule Breaks>> (CE1 > CD2 : 0.9917) 1.R4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.99 C Shift Assignments>> CA :: 56.837 CB :: 30.817 CG :: 27.227 CD :: 43.277 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 :: 8.125 HA :: 4.057 HB2 :: 1.672 HB3 :: 1.611 HG2 :: 1.476 HG3 :: 1.451 HD2 :: 3.024 HD3 :: 3.024 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.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.97 R 0.02 C Shift Assignments>> CA :: 55.454 CB :: 42.148 CG :: 26.912 CD1 :: 24.517 CD2 :: 23.227 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 :: 8.113 HA :: 4.213 HB2 :: 1.511 HB3 :: 1.429 HG :: 1.462 HD11 :: 0.754 HD12 :: 0.754 HD13 :: 0.754 HD21 :: 0.695 HD22 :: 0.695 HD23 :: 0.695 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.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 1 C Shift Assignments>> CA :: 58.790 CB :: 63.740 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.967 HA :: 4.211 HB2 :: 3.721 HB3 :: 3.667 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.H7 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Suspicious N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 55.868 CB :: 28.601 CD2 :: 136.120(S) CE1 :: 119.916(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.294 HA :: 4.521 HB2 :: 3.184 HB3 :: 3.034 HD2 :: 8.438(S) HE1 :: 7.144 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) SRO Rule Breaks>> (CE1 > CD2 : 0.9917) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.97 R 0.02 C Shift Assignments>> CA :: 56.133 CB :: 42.209 CG :: 26.899 CD1 :: 24.275 CD2 :: 22.912 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 :: 7.964 HA :: 4.081 HB2 :: 1.458 HB3 :: 1.383 HG :: 1.365 HD11 :: 0.748 HD12 :: 0.748 HD13 :: 0.748 HD21 :: 0.700 HD22 :: 0.700 HD23 :: 0.700 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.H9 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Suspicious N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 55.935 CB :: 28.649 CD2 :: 136.129(S) CE1 :: 119.941(S) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.314 HA :: 4.481 HB2 :: 3.160 HB3 :: 3.060 HD2 :: 8.432(S) HE1 :: 7.143 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) SRO Rule Breaks>> (CE1 > CD2 : 0.9917) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 1 C Shift Assignments>> CA :: 58.846 CB :: 63.840 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.025 HA :: 4.279 HB2 :: 3.800 HB3 :: 3.710 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.98 L 0.01 C Shift Assignments>> CA :: 56.858 CB :: 30.372 CG :: 27.062 CD :: 43.160 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 :: 8.180 HA :: 4.167 HB2 :: 1.768 HB3 :: 1.677 HG2 :: 1.522 HG3 :: 1.498 HD2 :: 3.050 HD3 :: 3.050 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.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.97 R 0.02 C Shift Assignments>> CA :: 55.507 CB :: 42.158 CG :: 26.920 CD1 :: 24.488 CD2 :: 23.220 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 :: 8.116 HA :: 4.195 HB2 :: 1.492 HB3 :: 1.406 HG :: 1.430 HD11 :: 0.752 HD12 :: 0.752 HD13 :: 0.752 HD21 :: 0.692 HD22 :: 0.692 HD23 :: 0.692 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.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.89 R 0.1 C Shift Assignments>> CA :: 56.012 CB :: 29.242 CG :: 33.795 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 :: 7.968 HA :: 4.123 HB2 :: 1.959 HB3 :: 1.859 HG2 :: 2.192 HG3 :: 2.192 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) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.73 D 0.15 Y 0.07 L 0.03 C Shift Assignments>> CA :: 52.785 CB :: 38.332 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.004 HA :: 4.537 HB2 :: 2.760 HB3 :: 2.714 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.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 11 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 11 #Suspicious: 3 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 11 #Suspicious: 3 C Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 H Shift Results: #Consistent: 99 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H3 Typing: Suspicious 1.H3 CD2 = 136.015(S), Expected = 120.49, Std = 3.4200, ChiSquare = 5.6395e-06 1.H3 CE1 = 119.851(S), Expected = 137.71, Std = 2.1200, ChiSquare = 3.6367e-17 1.H3 SRO Rule Break>> CE1 > CD2 : 0.991666666666667 1.H7 Typing: Suspicious 1.H7 CD2 = 136.120(S), Expected = 120.49, Std = 3.4200, ChiSquare = 4.8732e-06 1.H7 CE1 = 119.916(S), Expected = 137.71, Std = 2.1200, ChiSquare = 4.7230e-17 1.H7 HD2 = 8.438(S), Expected = 7.00, Std = 0.4300, ChiSquare = 8.2524e-04 1.H7 SRO Rule Break>> CE1 > CD2 : 0.991666666666667 1.H9 Typing: Suspicious 1.H9 CD2 = 136.129(S), Expected = 120.49, Std = 3.4200, ChiSquare = 4.8123e-06 1.H9 CE1 = 119.941(S), Expected = 137.71, Std = 2.1200, ChiSquare = 5.2211e-17 1.H9 HD2 = 8.432(S), Expected = 7.00, Std = 0.4300, ChiSquare = 8.6773e-04 1.H9 SRO Rule Break>> CE1 > CD2 : 0.991666666666667