Residual Violations greater than 0.10 1-> GLU 1 HA - ASP 2 HN [ 1.80 3.45] 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.11 .. 0.11] 221-> GLU 31 HB3 - LEU 32 HN [ 1.80 3.15] 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.17 .. 0.19] 313-> HIS 45 HN - HIS 45 HD2 [ 1.80 3.99] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 1.16 1.04 0.00 0.00 0.00 - 3 [ 1.04 .. 1.16] 321-> HIS 45 HD2 - LEU 46 HN [ 1.80 5.15] 0.02 0.21 0.00 0.00 0.00 0.00 0.00 0.02 1.05 0.00 0.01 0.19 0.01 0.00 0.25 1.03 1.02 0.00 0.14 0.03 - 12 [ 0.01 .. 1.05] 662-> ASP 84 HN - ASP 84 HB3 [ 1.80 3.40] 0.15 0.14 0.14 0.14 0.14 0.14 0.15 0.00 0.14 0.15 0.15 0.15 0.14 0.15 0.14 0.15 0.00 0.00 0.15 0.15 - 17 [ 0.14 .. 0.15] 721-> GLU 90 HG2 - GLY 91 HN [ 1.80 5.06] 0.09 0.08 0.08 0.07 0.13 0.08 0.11 0.19 0.14 0.18 0.15 0.12 0.11 0.17 0.07 0.14 0.09 0.10 0.09 0.11 - 20 [ 0.07 .. 0.19] 1202-> ASN 21 HD21 - SER 23 HB3 [ 1.80 7.48] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 - 1 [ 0.13 .. 0.13] 1218-> TYR 44 HN - HIS 45 HD2 [ 1.80 7.48] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.35 0.00 0.00 0.00 - 3 [ 0.31 .. 0.47] 1275-> ASN 21 HD21 - ALA 22 HN [ 1.80 6.15] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.37 - 3 [ 0.03 .. 0.37] 1285-> ASP 2 HA - PRO 3 HD2 [ 1.80 3.05] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.10 .. 0.10] 1306-> ARG 9 HA - ARG 9 HD2 [ 1.80 5.34] 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.17 .. 0.17] 1604-> GLU 68 HG2 - VAL 69 HN [ 1.80 4.88] 0.11 0.07 0.08 0.07 0.10 0.05 0.09 0.09 0.07 0.08 0.11 0.11 0.10 0.06 0.02 0.07 0.06 0.10 0.07 0.10 - 20 [ 0.02 .. 0.11] 1818-> GLU 4 HA - ARG 9 HD3 [ 1.80 5.88] 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.14 .. 0.15] 1950-> THR 42 HA - HIS 45 HD2 [ 1.80 5.97] 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.66 0.00 0.00 0.70 0.80 0.81 0.00 0.58 0.00 - 7 [ 0.58 .. 0.81] 1973-> GLU 31 HG3 - THR 35 HG2* [ 1.80 4.85] 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.13 .. 0.13] 2374-> ASP 5 HB3 - PRO 6 HD2 [ 1.80 4.49] 0.09 0.11 0.03 0.00 0.07 0.00 0.06 0.03 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.09 - 10 [ 0.03 .. 0.11] 2709-> THR 8 HB - ARG 9 HD2 [ 1.80 5.97] 0.23 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.06 .. 0.28] 2878-> TYR 10 HE* - HIS 45 HD2 [ 1.80 4.50] 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.83 0.00 0.00 0.85 0.51 0.64 0.00 0.79 0.00 - 7 [ 0.51 .. 0.85] 2943-> TYR 10 HD* - HIS 45 HD2 [ 1.80 6.33] 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 1.00 0.00 0.00 0.98 0.21 0.36 0.00 0.93 0.00 - 7 [ 0.21 .. 1.00] 2962-> TYR 44 HE* - HIS 45 HE1 [ 1.80 5.24] 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.85 0.00 0.00 0.00 0.80 0.00 - 4 [ 0.80 .. 0.87] 2984-> GLU 1 HB* - ASP 2 HN [ 1.80 3.89] 0.00 0.11 0.00 0.00 0.00 0.07 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.11 0.00 0.00 0.04 - 6 [ 0.01 .. 0.11] 2988-> ASP 2 HB* - PRO 3 HD2 [ 1.80 3.98] 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.02 .. 0.15] ------------------------------------------- Number of Violations greater than 0.10 6 8 1 1 6 1 2 1 10 2 8 8 4 3 6 9 7 2 6 4 ------------------------------------------- ---- Summary Of Residual Distance Constraint Violations ---- Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~ 0.1 - 0.2 ang: 5 3 1 1 6 1 2 1 4 2 7 4 4 3 1 3 1 2 2 3 2.80 0.2 - 0.5 ang: 1 1 0 0 0 0 0 0 2 0 1 0 0 0 1 2 2 0 0 1 0.55 > 0.5 ang: 0 4 0 0 0 0 0 0 4 0 0 4 0 0 4 4 4 0 4 0 1.40 Total : 44 44 39 36 45 38 40 51 45 41 39 42 42 37 39 54 43 30 40 50 41.95 Minimum Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Maximum Violation : 0.227 0.940 0.143 0.136 0.172 0.142 0.147 0.185 1.064 0.180 0.284 1.004 0.144 0.166 0.980 1.159 1.038 0.104 0.932 0.370 1.159 Max Intra Viol : 0.172 0.145 0.143 0.136 0.141 0.142 0.147 0.069 1.064 0.153 0.167 0.148 0.144 0.150 0.141 1.159 1.038 0.028 0.151 0.152 1.159 Max Seque Viol : 0.227 0.821 0.075 0.073 0.172 0.090 0.112 0.185 1.050 0.180 0.284 0.868 0.107 0.166 0.853 1.031 1.024 0.104 0.802 0.370 1.050 Max Medium Viol : 0.092 0.646 0.077 0.076 0.126 0.087 0.089 0.079 0.784 0.092 0.079 0.657 0.098 0.068 0.696 0.803 0.813 0.094 0.577 0.133 0.813 Max Long Viol : 0.146 0.940 0.070 0.062 0.086 0.088 0.057 0.094 0.571 0.074 0.136 1.004 0.075 0.066 0.980 0.506 0.641 0.061 0.932 0.093 1.004 Average Violation : 0.001 0.002 0.000 0.000 0.001 0.000 0.000 0.001 0.002 0.000 0.001 0.002 0.000 0.000 0.001 0.002 0.002 0.000 0.001 0.001 0.00088 Avge Intra Viol : 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.001 0.000 0.000 0.000 0.000 0.002 0.002 0.000 0.000 0.000 0.00053 Avge Seque Viol : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.002 0.001 0.001 0.002 0.001 0.001 0.002 0.002 0.002 0.000 0.001 0.001 0.00098 Avge Mediu Viol : 0.001 0.001 0.000 0.000 0.001 0.000 0.000 0.000 0.002 0.000 0.001 0.001 0.000 0.000 0.001 0.002 0.002 0.000 0.001 0.001 0.00086 Avge Long Viol : 0.001 0.003 0.001 0.000 0.001 0.001 0.000 0.001 0.001 0.000 0.001 0.003 0.000 0.000 0.003 0.001 0.002 0.000 0.003 0.001 0.00110 RMS Violation : 0.008 0.029 0.005 0.005 0.007 0.006 0.005 0.006 0.033 0.006 0.009 0.030 0.006 0.006 0.030 0.034 0.033 0.004 0.028 0.009 0.01909 RMS Intra : 0.009 0.006 0.006 0.005 0.006 0.006 0.006 0.003 0.043 0.007 0.009 0.006 0.006 0.006 0.006 0.046 0.041 0.001 0.006 0.007 0.01780 RMS Sequential : 0.005 0.024 0.005 0.005 0.007 0.006 0.006 0.006 0.029 0.005 0.006 0.025 0.006 0.005 0.026 0.030 0.030 0.005 0.021 0.008 0.01651 RMS Medium range : 0.010 0.026 0.004 0.004 0.009 0.005 0.006 0.007 0.034 0.007 0.012 0.027 0.006 0.008 0.027 0.035 0.033 0.005 0.025 0.013 0.01878 RMS Long range : 0.007 0.044 0.004 0.004 0.005 0.005 0.004 0.005 0.024 0.004 0.007 0.046 0.004 0.004 0.046 0.020 0.026 0.005 0.043 0.006 0.02246 Final --global-- Summary for 20 models, 3285 NOEs/model, 65700 NOEs total ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Summ of viol : 58.122 Summ sq. viol : 23.954 Maximum viol : 1.159 Average viol : 0.00088 RMSD viol : 0.01909 Std. Dev. viol : 0.01907 RMS Intra : 0.01780 RMS Seque : 0.01651 RMS Medi : 0.01878 RMS Long : 0.02246