USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.135 (180deg=0) USER MOD Single : A 4 SER OG : rot -35:sc= 0.159 USER MOD Single : A 5 HIS : no HD1:sc= -0.0998 X(o=-0.1,f=0) USER MOD Single : A 9 SER OG : rot -12:sc= 1.24 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.835 5.603 -3.884 1.00 0.00 N ATOM 2 CA GLY A 1 -4.461 5.244 -4.185 1.00 0.00 C ATOM 3 C GLY A 1 -4.029 4.032 -3.400 1.00 0.00 C ATOM 4 O GLY A 1 -4.752 3.571 -2.516 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.430 5.432 -4.720 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.179 5.026 -3.090 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.882 6.609 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.360 5.044 -5.252 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.804 6.083 -3.954 1.00 0.00 H new ATOM 10 N CYS A 2 -2.838 3.548 -3.675 1.00 0.00 N ATOM 11 CA CYS A 2 -2.312 2.363 -3.070 1.00 0.00 C ATOM 12 C CYS A 2 -2.016 2.514 -1.611 1.00 0.00 C ATOM 13 O CYS A 2 -2.163 1.567 -0.843 1.00 0.00 O ATOM 14 CB CYS A 2 -1.068 1.964 -3.772 1.00 0.00 C ATOM 15 SG CYS A 2 -1.336 1.077 -5.317 1.00 0.00 S ATOM 0 H CYS A 2 -2.201 3.984 -4.342 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.085 1.600 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.479 2.858 -3.978 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.475 1.338 -3.106 1.00 0.00 H new ATOM 20 N CYS A 3 -1.640 3.693 -1.216 1.00 0.00 N ATOM 21 CA CYS A 3 -1.272 3.971 0.147 1.00 0.00 C ATOM 22 C CYS A 3 -2.522 4.034 1.028 1.00 0.00 C ATOM 23 O CYS A 3 -2.446 4.110 2.252 1.00 0.00 O ATOM 24 CB CYS A 3 -0.486 5.276 0.206 1.00 0.00 C ATOM 25 SG CYS A 3 0.394 5.582 1.772 1.00 0.00 S ATOM 0 H CYS A 3 -1.578 4.501 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.638 3.170 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.240 5.281 -0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.172 6.103 0.026 1.00 0.00 H new ATOM 30 N SER A 4 -3.663 3.995 0.394 1.00 0.00 N ATOM 31 CA SER A 4 -4.923 3.995 1.101 1.00 0.00 C ATOM 32 C SER A 4 -5.694 2.687 0.798 1.00 0.00 C ATOM 33 O SER A 4 -6.846 2.504 1.212 1.00 0.00 O ATOM 34 CB SER A 4 -5.737 5.248 0.713 1.00 0.00 C ATOM 35 OG SER A 4 -6.882 5.432 1.546 1.00 0.00 O ATOM 0 H SER A 4 -3.750 3.962 -0.622 1.00 0.00 H new ATOM 0 HA SER A 4 -4.747 4.033 2.176 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.098 6.128 0.779 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.056 5.163 -0.326 1.00 0.00 H new ATOM 0 HG SER A 4 -7.250 4.558 1.793 1.00 0.00 H new ATOM 41 N HIS A 5 -5.025 1.763 0.122 1.00 0.00 N ATOM 42 CA HIS A 5 -5.618 0.490 -0.249 1.00 0.00 C ATOM 43 C HIS A 5 -4.749 -0.638 0.303 1.00 0.00 C ATOM 44 O HIS A 5 -3.668 -0.896 -0.228 1.00 0.00 O ATOM 45 CB HIS A 5 -5.765 0.396 -1.783 1.00 0.00 C ATOM 46 CG HIS A 5 -6.346 -0.898 -2.304 1.00 0.00 C ATOM 47 ND1 HIS A 5 -7.692 -1.179 -2.364 1.00 0.00 N ATOM 48 CD2 HIS A 5 -5.720 -1.988 -2.813 1.00 0.00 C ATOM 49 CE1 HIS A 5 -7.841 -2.397 -2.889 1.00 0.00 C ATOM 50 NE2 HIS A 5 -6.666 -2.931 -3.181 1.00 0.00 N ATOM 0 H HIS A 5 -4.058 1.876 -0.183 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.617 0.403 0.178 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.395 1.219 -2.121 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.783 0.540 -2.234 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.651 -2.103 -2.915 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.792 -2.881 -3.053 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.492 -3.848 -3.592 1.00 0.00 H new ATOM 58 N PRO A 6 -5.230 -1.312 1.373 1.00 0.00 N ATOM 59 CA PRO A 6 -4.493 -2.350 2.143 1.00 0.00 C ATOM 60 C PRO A 6 -3.599 -3.299 1.319 1.00 0.00 C ATOM 61 O PRO A 6 -2.400 -3.442 1.620 1.00 0.00 O ATOM 62 CB PRO A 6 -5.612 -3.120 2.825 1.00 0.00 C ATOM 63 CG PRO A 6 -6.648 -2.085 3.096 1.00 0.00 C ATOM 64 CD PRO A 6 -6.583 -1.104 1.947 1.00 0.00 C ATOM 0 HA PRO A 6 -3.771 -1.880 2.811 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.998 -3.913 2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.269 -3.592 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.638 -2.536 3.166 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.458 -1.584 4.045 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.363 -1.299 1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.718 -0.078 2.290 1.00 0.00 H new ATOM 72 N VAL A 7 -4.154 -3.921 0.281 1.00 0.00 N ATOM 73 CA VAL A 7 -3.386 -4.865 -0.547 1.00 0.00 C ATOM 74 C VAL A 7 -2.214 -4.180 -1.268 1.00 0.00 C ATOM 75 O VAL A 7 -1.106 -4.716 -1.317 1.00 0.00 O ATOM 76 CB VAL A 7 -4.291 -5.623 -1.568 1.00 0.00 C ATOM 77 CG1 VAL A 7 -3.464 -6.511 -2.501 1.00 0.00 C ATOM 78 CG2 VAL A 7 -5.297 -6.477 -0.829 1.00 0.00 C ATOM 0 H VAL A 7 -5.123 -3.794 -0.010 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.970 -5.602 0.140 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.806 -4.876 -2.172 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.127 -7.023 -3.198 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.758 -5.895 -3.058 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.917 -7.248 -1.912 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.925 -7.003 -1.548 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.772 -7.202 -0.207 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.920 -5.842 -0.199 1.00 0.00 H new ATOM 88 N CYS A 8 -2.431 -2.977 -1.755 1.00 0.00 N ATOM 89 CA CYS A 8 -1.388 -2.294 -2.496 1.00 0.00 C ATOM 90 C CYS A 8 -0.455 -1.573 -1.517 1.00 0.00 C ATOM 91 O CYS A 8 0.695 -1.279 -1.831 1.00 0.00 O ATOM 92 CB CYS A 8 -1.972 -1.333 -3.536 1.00 0.00 C ATOM 93 SG CYS A 8 -0.778 -0.808 -4.826 1.00 0.00 S ATOM 0 H CYS A 8 -3.303 -2.458 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.809 -3.032 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.824 -1.811 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.350 -0.448 -3.025 1.00 0.00 H new ATOM 98 N SER A 9 -0.943 -1.340 -0.299 1.00 0.00 N ATOM 99 CA SER A 9 -0.138 -0.776 0.767 1.00 0.00 C ATOM 100 C SER A 9 0.974 -1.748 1.186 1.00 0.00 C ATOM 101 O SER A 9 1.895 -1.381 1.895 1.00 0.00 O ATOM 102 CB SER A 9 -1.000 -0.417 1.976 1.00 0.00 C ATOM 103 OG SER A 9 -1.956 0.579 1.650 1.00 0.00 O ATOM 0 H SER A 9 -1.907 -1.539 -0.031 1.00 0.00 H new ATOM 0 HA SER A 9 0.320 0.136 0.385 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.510 -1.309 2.339 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.364 -0.062 2.786 1.00 0.00 H new ATOM 0 HG SER A 9 -1.738 0.969 0.778 1.00 0.00 H new ATOM 109 N ALA A 10 0.865 -2.991 0.749 1.00 0.00 N ATOM 110 CA ALA A 10 1.889 -3.979 1.013 1.00 0.00 C ATOM 111 C ALA A 10 3.079 -3.756 0.087 1.00 0.00 C ATOM 112 O ALA A 10 4.190 -4.182 0.377 1.00 0.00 O ATOM 113 CB ALA A 10 1.330 -5.376 0.833 1.00 0.00 C ATOM 0 H ALA A 10 0.073 -3.338 0.208 1.00 0.00 H new ATOM 0 HA ALA A 10 2.225 -3.874 2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.111 -6.109 1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.502 -5.528 1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.975 -5.497 -0.190 1.00 0.00 H new ATOM 119 N MET A 11 2.844 -3.052 -1.017 1.00 0.00 N ATOM 120 CA MET A 11 3.899 -2.787 -1.989 1.00 0.00 C ATOM 121 C MET A 11 4.803 -1.712 -1.461 1.00 0.00 C ATOM 122 O MET A 11 6.024 -1.734 -1.660 1.00 0.00 O ATOM 123 CB MET A 11 3.330 -2.428 -3.368 1.00 0.00 C ATOM 124 CG MET A 11 2.406 -3.498 -3.928 1.00 0.00 C ATOM 125 SD MET A 11 3.210 -5.109 -4.057 1.00 0.00 S ATOM 126 CE MET A 11 1.814 -6.151 -4.486 1.00 0.00 C ATOM 0 H MET A 11 1.936 -2.656 -1.260 1.00 0.00 H new ATOM 0 HA MET A 11 4.481 -3.698 -2.130 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.785 -1.487 -3.296 1.00 0.00 H new ATOM 0 HB3 MET A 11 4.153 -2.267 -4.064 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.527 -3.585 -3.289 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.055 -3.191 -4.913 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.151 -7.181 -4.601 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.065 -6.100 -3.696 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.377 -5.806 -5.423 1.00 0.00 H new ATOM 136 N SER A 12 4.209 -0.801 -0.766 1.00 0.00 N ATOM 137 CA SER A 12 4.924 0.216 -0.077 1.00 0.00 C ATOM 138 C SER A 12 4.491 0.243 1.378 1.00 0.00 C ATOM 139 O SER A 12 3.574 0.993 1.749 1.00 0.00 O ATOM 140 CB SER A 12 4.684 1.578 -0.696 1.00 0.00 C ATOM 141 OG SER A 12 5.537 2.563 -0.118 1.00 0.00 O ATOM 0 H SER A 12 3.196 -0.743 -0.660 1.00 0.00 H new ATOM 0 HA SER A 12 5.988 -0.010 -0.150 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.858 1.528 -1.771 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.642 1.867 -0.555 1.00 0.00 H new ATOM 0 HG SER A 12 5.363 3.432 -0.536 1.00 0.00 H new ATOM 147 N PRO A 13 5.114 -0.583 2.243 1.00 0.00 N ATOM 148 CA PRO A 13 4.810 -0.569 3.669 1.00 0.00 C ATOM 149 C PRO A 13 5.421 0.662 4.320 1.00 0.00 C ATOM 150 O PRO A 13 5.180 0.968 5.491 1.00 0.00 O ATOM 151 CB PRO A 13 5.450 -1.853 4.200 1.00 0.00 C ATOM 152 CG PRO A 13 6.531 -2.190 3.229 1.00 0.00 C ATOM 153 CD PRO A 13 6.135 -1.601 1.901 1.00 0.00 C ATOM 0 HA PRO A 13 3.741 -0.528 3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.854 -1.705 5.201 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.718 -2.658 4.267 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.487 -1.784 3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.654 -3.270 3.150 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.989 -1.153 1.394 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.731 -2.362 1.233 1.00 0.00 H new ATOM 161 N ILE A 14 6.166 1.398 3.507 1.00 0.00 N ATOM 162 CA ILE A 14 6.844 2.590 3.922 1.00 0.00 C ATOM 163 C ILE A 14 5.862 3.752 3.825 1.00 0.00 C ATOM 164 O ILE A 14 6.056 4.837 4.379 1.00 0.00 O ATOM 165 CB ILE A 14 8.103 2.828 3.047 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.969 1.551 3.024 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.919 4.012 3.571 1.00 0.00 C ATOM 168 CD1 ILE A 14 10.171 1.621 2.106 1.00 0.00 C ATOM 0 H ILE A 14 6.311 1.168 2.524 1.00 0.00 H new ATOM 0 HA ILE A 14 7.188 2.496 4.952 1.00 0.00 H new ATOM 0 HB ILE A 14 7.781 3.064 2.033 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.314 1.343 4.037 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.345 0.710 2.721 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.796 4.157 2.940 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.306 4.913 3.553 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.237 3.810 4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.721 0.681 2.154 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.838 1.795 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.821 2.438 2.420 1.00 0.00 H new ATOM 180 N CYS A 15 4.801 3.492 3.145 1.00 0.00 N ATOM 181 CA CYS A 15 3.734 4.434 3.004 1.00 0.00 C ATOM 182 C CYS A 15 2.586 3.953 3.888 1.00 0.00 C ATOM 183 O CYS A 15 2.412 4.434 5.004 1.00 0.00 O ATOM 184 CB CYS A 15 3.296 4.581 1.533 1.00 0.00 C ATOM 185 SG CYS A 15 2.280 6.068 1.189 1.00 0.00 S ATOM 0 H CYS A 15 4.642 2.608 2.662 1.00 0.00 H new ATOM 0 HA CYS A 15 4.061 5.426 3.316 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.185 4.610 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.730 3.695 1.245 1.00 0.00 H new HETATM 190 N NH2 A 16 1.847 2.961 3.430 1.00 0.00 N TER 193 NH2 A 16