Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 56.134 CB :: 63.731 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.298 HB2 :: 4.109 HB3 :: 4.199 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.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CA :: 64.018 CB :: 32.416 CG1 :: 20.786 CG2 :: 20.572 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>> HA :: 4.146 HB :: 2.186 HG11 :: 1.034 HG12 :: 1.034 HG13 :: 1.034 HG21 :: 1.059 HG22 :: 1.059 HG23 :: 1.059 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) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.8 R 0.18 G 0.01 C Shift Assignments>> CA :: 57.995 CB :: 32.695 CG :: 25.001 CD :: 29.207 CE :: 42.125 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.259 HA :: 4.225 HB2 :: 1.859 HB3 :: 1.859 HG2 :: 1.464 HG3 :: 1.525 HD2 :: 1.737 HD3 :: 1.737 HE2 :: 3.025 HE3 :: 3.025 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.81 K 0.12 Q 0.06 C Shift Assignments>> CA :: 58.523 CB :: 29.751 CG :: 36.511 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 :: 8.179 HA :: 4.228 HB2 :: 2.118 HB3 :: 2.118 HG2 :: 2.366 HG3 :: 2.366 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.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.93 L 0.06 C Shift Assignments>> CA :: 46.517 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.309 HA2 :: 3.947 HA3 :: 4.014 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.99 C Shift Assignments>> CA :: 54.690 CB :: 18.187 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.218 HA :: 4.199 HB1 :: 1.496 HB2 :: 1.496 HB3 :: 1.496 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.39 K 0.38 E 0.14 R 0.08 C Shift Assignments>> CA :: 58.841 CB :: 28.446 CG :: 34.132 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 :: 8.270 HA :: 4.193 HB2 :: 2.233 HB3 :: 2.233 HG2 :: 2.471 HG3 :: 2.556 HE21 :: 6.777 HE22 :: 7.294 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.R8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.79 G 0.1 K 0.09 C Shift Assignments>> CA :: 58.832 CB :: 29.984 CG :: 27.639 CD :: 43.252 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 :: 8.082 HA :: 4.177 HB2 :: 1.950 HB3 :: 1.950 HG2 :: 1.733 HG3 :: 1.849 HD2 :: 3.245 HD3 :: 3.245 HE :: 7.372 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.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.83 R 0.15 G 0.01 C Shift Assignments>> CA :: 59.312 CB :: 32.159 CG :: 25.019 CD :: 29.286 CE :: 42.060 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.940 HA :: 4.104 HB2 :: 1.890 HB3 :: 1.890 HG2 :: 1.335 HG3 :: 1.485 HD2 :: 1.648 HD3 :: 1.648 HE2 :: 2.892 HE3 :: 2.892 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.W10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CA :: 59.704 CB :: 29.190 CD1 :: 126.631 CE3 :: 120.911 CZ2 :: 114.198 CZ3 :: 121.661 CH2 :: 124.311 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 :: 8.129 HA :: 4.550 HB2 :: 3.371 HB3 :: 3.433 HD1 :: 7.224 HE1 :: 9.877 HE3 :: 7.633 HZ2 :: 7.467 HZ3 :: 7.094 HH2 :: 7.200 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.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.98 C Shift Assignments>> CA :: 55.199 CB :: 17.948 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.181 HA :: 3.956 HB1 :: 1.562 HB2 :: 1.562 HB3 :: 1.562 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.99 C Shift Assignments>> CA :: 54.684 CB :: 17.995 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.895 HA :: 4.193 HB1 :: 1.543 HB2 :: 1.543 HB3 :: 1.543 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.95 R 0.03 C Shift Assignments>> CA :: 57.775 CB :: 41.849 CG :: 26.912 CD1 :: 23.730 CD2 :: 24.771 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 :: 8.046 HA :: 4.112 HB2 :: 1.741 HB3 :: 1.772 HG :: 1.718 HD11 :: 0.915 HD12 :: 0.915 HD13 :: 0.915 HD21 :: 0.899 HD22 :: 0.899 HD23 :: 0.899 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.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.8 R 0.18 G 0.01 C Shift Assignments>> CA :: 59.453 CB :: 31.775 CG :: 24.608 CD :: 29.161 CE :: 42.024 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.226 HA :: 3.799 HB2 :: 1.619 HB3 :: 1.682 HG2 :: 1.275 HG3 :: 1.316 HD2 :: 1.541 HD3 :: 1.579 HE2 :: 2.859 HE3 :: 2.912 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.64 K 0.2 Q 0.14 C Shift Assignments>> CA :: 58.732 CB :: 29.462 CG :: 35.838 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 :: 7.838 HA :: 4.080 HB2 :: 2.160 HB3 :: 2.160 HG2 :: 2.322 HG3 :: 2.428 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.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.72 R 0.26 G 0.01 C Shift Assignments>> CA :: 58.001 CB :: 32.531 CG :: 24.705 CD :: 28.733 CE :: 42.126 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.882 HA :: 4.210 HB2 :: 2.012 HB3 :: 2.012 HG2 :: 1.557 HG3 :: 1.557 HD2 :: 1.716 HD3 :: 1.716 HE2 :: 3.008 HE3 :: 3.008 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.91 A 0.04 G 0.02 C Shift Assignments>> CA :: 57.306 CB :: 42.175 CG :: 26.804 CD1 :: 22.039 CD2 :: 23.730 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 :: 8.256 HA :: 4.295 HB2 :: 1.595 HB3 :: 1.802 HG :: 1.801 HD11 :: 0.886 HD12 :: 0.886 HD13 :: 0.886 HD21 :: 0.909 HD22 :: 0.909 HD23 :: 0.909 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.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.86 L 0.11 R 0.01 C Shift Assignments>> CA :: 45.209 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.908 HA2 :: 3.944 HA3 :: 3.944 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.NH219 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 18 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 18 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 18 #Suspicious: 0 C Shift Results: #Consistent: 64 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 133 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0