Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.I1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.5 K 0.16 R 0.15 H 0.12 L 0.03 C Shift Assignments>> CA :: 59.9520 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> HA :: 4.0260 HB :: 2.0044 HG12 :: 1.2845 HG13 :: 1.6074 HG21 :: 1.0145 HG22 :: 1.0145 HG23 :: 1.0145 HD11 :: 0.9969 HD12 :: 0.9969 HD13 :: 0.9969 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.43 N 0.34 L 0.09 H 0.05 R 0.04 K 0.02 C Shift Assignments>> CA :: 52.6960 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 :: 8.2198 HA :: 4.9266 HB2 :: 3.0690 HB3 :: 2.9054 HD21 :: 7.6078 HD22 :: 6.8650 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.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.61 R 0.17 L 0.14 I 0.06 C Shift Assignments>> CA :: 56.6634 CB :: 41.6513 CG :: 28.9750 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 :: 8.4758 HA :: 4.1757 HB2 :: 1.9051 HB3 :: 1.8785 HG :: 1.6172 HD11 :: 0.9926 HD12 :: 0.9926 HD13 :: 0.9926 HD21 :: 0.9072 HD22 :: 0.9072 HD23 :: 0.9072 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.K4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.99 C Shift Assignments>> CA :: 59.9155 CB :: 32.3425 CG :: 27.7305 CD :: 29.2498 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 :: 8.1067 HA :: 4.0216 HB2 :: 1.9948 HB3 :: 1.9562 HG2 :: 1.6223 HG3 :: 1.6154 HD2 :: 1.8086 HD3 :: 1.7845 HE2 :: 3.0515 HE3 :: 3.0515 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.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.0882 CB :: 36.7350 CG1 :: 31.8290 CG2 :: 16.6590 CD1 :: 13.3351 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.7918 HA :: 3.8749 HB :: 1.9982 HG12 :: 1.3069 HG13 :: 1.2330 HG21 :: 0.9802 HG22 :: 0.9802 HG23 :: 0.9802 HD11 :: 0.9614 HD12 :: 0.9614 HD13 :: 0.9614 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.36 R 0.32 L 0.27 I 0.03 C Shift Assignments>> CA :: 58.0598 CB :: 42.4474 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 :: 7.4757 HA :: 4.0509 HB2 :: 1.8125 HB3 :: 1.8125 HG :: 1.5361 HD11 :: 0.9582 HD12 :: 0.9582 HD13 :: 0.9582 HD21 :: 0.9927 HD22 :: 0.9927 HD23 :: 0.9927 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.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.89 I 0.08 L 0.01 C Shift Assignments>> CA :: 55.5089 CB :: 18.7960 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7939 HA :: 4.0168 HB1 :: 1.5481 HB2 :: 1.5481 HB3 :: 1.5481 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.R8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.92 K 0.03 I 0.03 C Shift Assignments>> CA :: 59.6810 CB :: 30.4300 CD :: 44.0180 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 :: 7.1687 HA :: 4.0058 HB2 :: 2.0174 HB3 :: 1.9066 HG2 :: 1.6993 HG3 :: 1.6993 HD2 :: 3.2312 HD3 :: 3.2271 HE :: 6.6695 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.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.69 L 0.28 K 0.01 C Shift Assignments>> CA :: 58.0598 CB :: 42.2494 CG :: 29.4500 CD1 :: 25.3920 CD2 :: 25.3920 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 :: 8.0599 HA :: 4.0982 HB2 :: 1.8243 HB3 :: 1.8445 HG :: 1.7336 HD11 :: 0.9200 HD12 :: 0.9200 HD13 :: 0.9200 HD21 :: 0.8667 HD22 :: 0.8667 HD23 :: 0.8667 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.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.83 I 0.15 C Shift Assignments>> CA :: 55.7900 CB :: 18.4710 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.4601 HA :: 3.9348 HB1 :: 1.4983 HB2 :: 1.4983 HB3 :: 1.4983 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.62 R 0.37 C Shift Assignments>> CA :: 59.6067 CB :: 32.1060 CG :: 25.7350 CE :: 42.4580 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 :: 8.0810 HA :: 3.9400 HB2 :: 1.7220 HB3 :: 1.9633 HG2 :: 1.4762 HG3 :: 1.4749 HD2 :: 1.7171 HD3 :: 1.7302 HE2 :: 3.0107 HE3 :: 3.0165 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.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.47 R 0.28 H 0.23 C Shift Assignments>> CA :: 58.7837 CB :: 32.4815 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 :: 7.7036 HA :: 4.1359 HB2 :: 2.0807 HB3 :: 2.0701 HG2 :: 1.5431 HG3 :: 1.5260 HD2 :: 1.7746 HD3 :: 1.7425 HE2 :: 3.0264 HE3 :: 3.0208 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.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 63.6500 CB :: 39.0080 CG2 :: 17.7360 CD1 :: 13.6500 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.9080 HA :: 3.9393 HB :: 1.8917 HG12 :: 1.4934 HG13 :: 1.2839 HG21 :: 0.9649 HG22 :: 0.9649 HG23 :: 0.9649 HD11 :: 0.8810 HD12 :: 0.8810 HD13 :: 0.8810 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.78 R 0.21 C Shift Assignments>> CA :: 55.9320 CB :: 42.7908 CG :: 27.3674 CD1 :: 25.6270 CD2 :: 25.6270 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 :: 8.1459 HA :: 4.2532 HB2 :: 1.6103 HB3 :: 1.8154 HG :: 1.8132 HD11 :: 0.9373 HD12 :: 0.9373 HD13 :: 0.9373 HD21 :: 0.9243 HD22 :: 0.9243 HD23 :: 0.9243 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.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 14 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 14 #Suspicious: 0 C Shift Results: #Consistent: 43 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 131 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0