Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 L 0.23 R 0.1 C 0.04 C Shift Assignments>> CA :: 44.591 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.866 HA2 :: 3.866 HA3 :: 3.742 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.881 Ave N Shift Values>> N :: 109.67(3.87) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 R 0.16 N 0.14 C 0.09 G 0.02 C Shift Assignments>> CA :: 52.865 CB :: 42.167 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.311 HA :: 4.785 HB2 :: 3.038 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) N Shift Assignments>> N :: 119.778 Ave N Shift Values>> N :: 120.17(4.64) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> CA :: 63.578 CB :: 31.880 CG :: 26.724 CD :: 50.724 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.517 HB2 :: 2.097 HB3 :: 2.032 HG2 :: 1.854 HG3 :: 2.084 HD2 :: 4.017 HD3 :: 3.795 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.41 L 0.35 R 0.16 C 0.06 C Shift Assignments>> CA :: 55.330 CB :: 44.573 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.122 HA :: 4.664 HB2 :: 3.169 HB3 :: 3.024 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) N Shift Assignments>> N :: 117.367 Ave N Shift Values>> N :: 120.17(4.64) 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> CA :: 63.957 CB :: 38.058 CG1 :: 28.320 CG2 :: 16.788 CD1 :: 13.322 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 :: 7.939 HA :: 3.486 HB :: 1.408 HG12 :: 0.944 HG13 :: 1.302 HG21 :: 0.307 HG22 :: 0.307 HG23 :: 0.307 HD11 :: 0.736 HD12 :: 0.736 HD13 :: 0.736 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) N Shift Assignments>> N :: 123.440 Ave N Shift Values>> N :: 121.46(4.28) 1.W7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.75 C 0.24 C Shift Assignments>> CA :: 53.045 CB :: 28.765 CD1 :: 126.579 CE3 :: 121.301 CZ2 :: 114.144 CZ3 :: 121.535 CH2 :: 124.134 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 :: 7.041 HA :: 5.178 HB2 :: 3.067 HB3 :: 3.191 HD1 :: 7.119 HE1 :: 9.707 HE3 :: 7.687 HZ2 :: 7.366 HZ3 :: 7.061 HH2 :: 7.124 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) N Shift Assignments>> N :: 116.588 NE1 :: 127.622 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> CA :: 66.250 CB :: 33.109 CG :: 27.408 CD :: 50.975 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.921 HB2 :: 2.706 HB3 :: 2.012 HG2 :: 2.010 HG3 :: 2.010 HD2 :: 3.858 HD3 :: 3.858 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 R 0.29 E 0.04 I 0.02 C Shift Assignments>> CA :: 57.874 CB :: 27.781 CG :: 33.363 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 :: 8.192 HA :: 3.999 HB2 :: 2.046 HB3 :: 1.970 HG2 :: 2.494 HG3 :: 2.494 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) N Shift Assignments>> N :: 113.030 Ave N Shift Values>> N :: 120.67(3.48) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.27 A 0.12 R 0.03 C Shift Assignments>> CA :: 54.423 CB :: 41.285 CG :: 27.628 CD1 :: 25.710 CD2 :: 22.312 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 :: 7.973 HA :: 4.343 HB2 :: 2.161 HB3 :: 1.819 HG :: 1.706 HD11 :: 1.001 HD12 :: 1.001 HD13 :: 1.001 HD21 :: 0.831 HD22 :: 0.831 HD23 :: 0.831 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 :: 114.547 Ave N Shift Values>> N :: 121.86(3.9) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 L 0.26 R 0.12 C 0.04 C Shift Assignments>> CA :: 51.920 CB :: 44.009 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.547 HA :: 4.627 HB2 :: 3.186 HB3 :: 3.144 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) N Shift Assignments>> N :: 114.458 Ave N Shift Values>> N :: 120.17(4.64) 1.P12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.15 C Shift Assignments>> CA :: 64.404 CB :: 31.719 CG :: 27.015 CD :: 50.317 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.158 HB2 :: 1.528 HB3 :: 2.024 HG2 :: 1.316 HG3 :: 1.748 HD2 :: 3.323 HD3 :: 3.251 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.W13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.56 C 0.43 C Shift Assignments>> CA :: 57.025 CB :: 28.426 CD1 :: 126.676 CE3 :: 120.378 CZ2 :: 114.553 CZ3 :: 122.260 CH2 :: 124.797 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 :: 6.835 HA :: 4.617 HB2 :: 3.195 HB3 :: 3.399 HD1 :: 7.094 HE1 :: 9.945 HE3 :: 7.577 HZ2 :: 7.426 HZ3 :: 7.130 HH2 :: 7.195 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) N Shift Assignments>> N :: 114.826 NE1 :: 128.911 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 C 0.35 C Shift Assignments>> CA :: 60.522 CB :: 38.152 CG1 :: 27.272 CG2 :: 18.100 CD1 :: 13.358 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 :: 7.121 HA :: 4.238 HB :: 1.766 HG12 :: 1.261 HG13 :: 0.913 HG21 :: 0.997 HG22 :: 0.997 HG23 :: 0.997 HD11 :: 0.910 HD12 :: 0.910 HD13 :: 0.910 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) N Shift Assignments>> N :: 120.145 Ave N Shift Values>> N :: 121.46(4.28) 1.R15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.43 G 0.07 C Shift Assignments>> CA :: 59.925 CB :: 29.738 CG :: 27.322 CD :: 43.278 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 :: 8.924 HA :: 3.922 HB2 :: 1.879 HB3 :: 1.879 HG2 :: 1.652 HG3 :: 1.708 HD2 :: 3.195 HD3 :: 3.195 HE :: 7.365 HH11 :: 6.925 HH12 :: 6.925 HH21 :: 6.496 HH22 :: 6.496 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 :: 130.634 NE :: 84.598 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.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.870 CB :: 62.880 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.047 HA :: 4.190 HB2 :: 3.794 HB3 :: 3.794 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) N Shift Assignments>> N :: 110.941 Ave N Shift Values>> N :: 116.28(3.52) 1.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 R 0.24 C 0.1 N 0.05 G 0.01 C Shift Assignments>> CA :: 55.002 CB :: 42.181 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.957 HA :: 4.552 HB2 :: 3.387 HB3 :: 3.526 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) N Shift Assignments>> N :: 118.425 Ave N Shift Values>> N :: 120.17(4.64) 1.NH218 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 16 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 16 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 16 #Suspicious: 0 C Shift Results: #Consistent: 59 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 116 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0