Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.M2 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.99 C Shift Assignments>> CA :: 55.203 CB :: 26.682 CG :: 50.955(A) CE :: 38.949(A) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.646 HA :: 4.469 HB2 :: 2.273 HB3 :: 2.141 HG2 :: 2.992 HG3 :: 2.924 HE1 :: 2.694 HE2 :: 2.694 HE3 :: 2.694 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.75 L 0.15 R 0.03 C 0.03 D 0.01 C Shift Assignments>> CA :: 44.971 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.722 HA2 :: 3.989 HA3 :: 3.989 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.987 CB :: 63.577 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.368 HA :: 4.443 HB2 :: 3.902 HB3 :: 3.847 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.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.34 N 0.26 D 0.13 L 0.06 M 0.04 H 0.03 C 0.03 R 0.03 W 0.02 C Shift Assignments>> CA :: 52.528 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.576 HA :: 4.340 HB1 :: 1.397 HB2 :: 1.397 HB3 :: 1.397 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.64 D 0.17 C 0.11 L 0.04 M 0.01 E 0.01 C Shift Assignments>> CA :: 53.101 CB :: 38.566 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 :: 8.428 HA :: 4.661 HB2 :: 2.874 HB3 :: 2.788 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.G7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.385 HA2 :: 3.930 HA3 :: 3.930 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.236 HA :: 4.249 HB1 :: 1.385 HB2 :: 1.385 HB3 :: 1.385 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.42 L 0.33 N 0.11 C 0.1 R 0.01 C Shift Assignments>> CA :: 55.274 CB :: 40.935 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.482 HA :: 4.630 HB2 :: 3.105 HB3 :: 2.972 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.099 CB :: 63.599 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.388 HA :: 4.467 HB2 :: 3.844 HB3 :: 3.785 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.W11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.55 C 0.44 C Shift Assignments>> CA :: 57.279 CB :: 29.078 CD1 :: 126.874 CE3 :: 120.474 CZ2 :: 114.223 CZ3 :: 121.698 CH2 :: 124.342 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>> H :: 8.231 HA :: 4.682 HB2 :: 3.273 HB3 :: 3.273 HD1 :: 7.249 HE1 :: 10.188 HE3 :: 7.544 HZ2 :: 7.455 HZ3 :: 7.108 HH2 :: 7.202 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.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.53 C 0.41 G 0.03 L 0.01 C Shift Assignments>> CA :: 56.051 CB :: 30.109 CG :: 26.535 CD :: 42.873 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 :: 8.200 HA :: 4.160 HB2 :: 1.736 HB3 :: 1.542 HG2 :: 1.289 HG3 :: 1.289 HD2 :: 3.050 HD3 :: 3.050 HE :: 7.133 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.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.81 L 0.12 C 0.03 R 0.02 C Shift Assignments>> CA :: 45.134 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.986 HA2 :: 3.929 HA3 :: 3.813 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.66 C 0.27 A 0.03 R 0.01 C Shift Assignments>> CA :: 55.229 CB :: 42.035 CG :: 26.607 CD1 :: 24.759 CD2 :: 22.987 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 :: 8.213 HA :: 4.319 HB2 :: 1.685 HB3 :: 1.588 HG :: 1.619 HD11 :: 0.923 HD12 :: 0.923 HD13 :: 0.923 HD21 :: 0.871 HD22 :: 0.871 HD23 :: 0.871 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.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.52 R 0.35 M 0.1 E 0.02 C Shift Assignments>> CA :: 55.978 CB :: 28.154 CG :: 32.930 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.479 HA :: 4.238 HB2 :: 2.063 HB3 :: 1.961 HG2 :: 2.392 HG3 :: 2.392 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.N16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.66 C 0.13 D 0.12 L 0.02 E 0.02 M 0.02 C Shift Assignments>> CA :: 53.061 CB :: 38.083 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 :: 8.344 HA :: 4.546 HB2 :: 2.801 HB3 :: 2.704 HD21 :: 7.634 HD22 :: 6.984 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) 1.H17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.56 H 0.43 C Shift Assignments>> CB :: 28.107 CD2 :: 119.536 CE1 :: 135.765 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 :: 8.423 HA :: 4.533 HB2 :: 3.251 HB3 :: 3.131 HD2 :: 7.210 HE1 :: 8.529 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) 1.A18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.308 HA :: 4.251 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) 1.M19 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.54 L 0.45 C Shift Assignments>> CB :: 26.415 CG :: 50.955(A) CE :: 38.949(A) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.507 HA :: 4.529 HB2 :: 2.258 HB3 :: 2.150 HG2 :: 2.928 HG3 :: 2.884 HE1 :: 2.681 HE2 :: 2.681 HE3 :: 2.681 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.C20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.42 L 0.32 N 0.12 C 0.11 R 0.01 C Shift Assignments>> CA :: 55.298 CB :: 40.880 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.561 HA :: 4.679 HB2 :: 3.165 HB3 :: 2.891 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.75 L 0.15 R 0.03 C 0.03 D 0.01 C Shift Assignments>> CA :: 44.962 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.612 HA2 :: 3.956 HA3 :: 3.956 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.37 N 0.27 D 0.12 L 0.06 M 0.04 C 0.03 H 0.03 R 0.02 W 0.01 C Shift Assignments>> CA :: 52.091 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.302 HA :: 4.296 HB1 :: 1.386 HB2 :: 1.386 HB3 :: 1.386 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.519 HA :: 4.266 HB1 :: 1.393 HB2 :: 1.393 HB3 :: 1.393 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.6 L 0.22 R 0.1 C 0.04 D 0.02 C Shift Assignments>> CA :: 44.616 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.433 HA2 :: 3.915 HA3 :: 3.862 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.NH225 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 21 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 17 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 23 #Suspicious: 0 C Shift Results: #Consistent: 43 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 4 H Shift Results: #Consistent: 126 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M2 Typing: Mistyped 1.M2 CG = 50.955(A), Expected = 32.01, Std = 1.2400, ChiSquare = 1.0681e-52 1.M2 CE = 38.949(A), Expected = 17.07, Std = 1.5800, ChiSquare = 1.3178e-43 1.M19 Typing: Mistyped 1.M19 CG = 50.955(A), Expected = 32.01, Std = 1.2400, ChiSquare = 1.0681e-52 1.M19 CE = 38.949(A), Expected = 17.07, Std = 1.5800, ChiSquare = 1.3178e-43