USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 hydrogens (0 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 Set 1.1: A 87 THR OG1 : rot -5:sc= 0.878 USER MOD Set 1.2: A 97 THR OG1 : rot 9:sc= 1.11 USER MOD Single : A 93 TYR OH : rot 126:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 5.949 3.691 0.411 1.00 0.00 N ATOM 2 CA THR A 87 5.343 3.155 -0.799 1.00 0.00 C ATOM 3 C THR A 87 3.846 2.875 -0.606 1.00 0.00 C ATOM 4 O THR A 87 3.370 1.755 -0.810 1.00 0.00 O ATOM 5 CB THR A 87 6.137 1.893 -1.169 1.00 0.00 C ATOM 6 OG1 THR A 87 6.528 1.225 0.018 1.00 0.00 O ATOM 7 CG2 THR A 87 7.414 2.270 -1.926 1.00 0.00 C ATOM 0 HA THR A 87 5.391 3.878 -1.613 1.00 0.00 H new ATOM 0 HB THR A 87 5.506 1.258 -1.791 1.00 0.00 H new ATOM 0 HG1 THR A 87 6.276 1.766 0.796 1.00 0.00 H new ATOM 0 HG21 THR A 87 7.966 1.365 -2.181 1.00 0.00 H new ATOM 0 HG22 THR A 87 7.151 2.805 -2.839 1.00 0.00 H new ATOM 0 HG23 THR A 87 8.035 2.908 -1.297 1.00 0.00 H new ATOM 17 N CYS A 88 3.079 3.901 -0.237 1.00 0.00 N ATOM 18 CA CYS A 88 1.630 3.822 -0.140 1.00 0.00 C ATOM 19 C CYS A 88 1.068 3.858 -1.556 1.00 0.00 C ATOM 20 O CYS A 88 0.515 4.864 -1.997 1.00 0.00 O ATOM 21 CB CYS A 88 1.067 4.967 0.711 1.00 0.00 C ATOM 22 SG CYS A 88 1.198 4.920 2.518 1.00 0.00 S ATOM 0 H CYS A 88 3.455 4.818 0.005 1.00 0.00 H new ATOM 0 HA CYS A 88 1.338 2.896 0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 88 1.552 5.884 0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 88 0.009 5.059 0.467 1.00 0.00 H new ATOM 27 N GLU A 89 1.229 2.747 -2.278 1.00 0.00 N ATOM 28 CA GLU A 89 0.615 2.566 -3.581 1.00 0.00 C ATOM 29 C GLU A 89 -0.906 2.695 -3.448 1.00 0.00 C ATOM 30 O GLU A 89 -1.456 2.528 -2.359 1.00 0.00 O ATOM 31 CB GLU A 89 0.995 1.195 -4.160 1.00 0.00 C ATOM 32 CG GLU A 89 2.501 0.886 -4.100 1.00 0.00 C ATOM 33 CD GLU A 89 3.361 2.038 -4.610 1.00 0.00 C ATOM 34 OE1 GLU A 89 3.164 2.413 -5.787 1.00 0.00 O ATOM 35 OE2 GLU A 89 4.194 2.527 -3.815 1.00 0.00 O ATOM 0 H GLU A 89 1.789 1.952 -1.970 1.00 0.00 H new ATOM 0 HA GLU A 89 0.977 3.335 -4.264 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.454 0.420 -3.617 1.00 0.00 H new ATOM 0 HB3 GLU A 89 0.666 1.146 -5.198 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.780 0.658 -3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 89 2.708 -0.006 -4.691 1.00 0.00 H new ATOM 42 N ILE A 90 -1.592 2.968 -4.560 1.00 0.00 N ATOM 43 CA ILE A 90 -3.044 3.104 -4.582 1.00 0.00 C ATOM 44 C ILE A 90 -3.662 1.704 -4.468 1.00 0.00 C ATOM 45 O ILE A 90 -4.184 1.157 -5.435 1.00 0.00 O ATOM 46 CB ILE A 90 -3.485 3.876 -5.845 1.00 0.00 C ATOM 47 CG1 ILE A 90 -2.679 5.173 -6.067 1.00 0.00 C ATOM 48 CG2 ILE A 90 -4.986 4.199 -5.793 1.00 0.00 C ATOM 49 CD1 ILE A 90 -2.683 6.141 -4.877 1.00 0.00 C ATOM 0 H ILE A 90 -1.152 3.101 -5.471 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.401 3.691 -3.736 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.283 3.218 -6.690 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.647 4.908 -6.299 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.080 5.689 -6.939 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -5.273 4.743 -6.693 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.556 3.272 -5.732 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.196 4.812 -4.917 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -2.092 7.023 -5.124 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -3.707 6.441 -4.655 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -2.252 5.648 -4.005 1.00 0.00 H new ATOM 61 N CYS A 91 -3.553 1.109 -3.279 1.00 0.00 N ATOM 62 CA CYS A 91 -3.966 -0.248 -2.963 1.00 0.00 C ATOM 63 C CYS A 91 -4.396 -0.261 -1.498 1.00 0.00 C ATOM 64 O CYS A 91 -3.992 0.612 -0.731 1.00 0.00 O ATOM 65 CB CYS A 91 -2.798 -1.224 -3.149 1.00 0.00 C ATOM 66 SG CYS A 91 -1.889 -1.184 -4.711 1.00 0.00 S ATOM 0 H CYS A 91 -3.153 1.590 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.778 -0.555 -3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -2.085 -1.046 -2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -3.184 -2.234 -3.015 1.00 0.00 H new ATOM 71 N ALA A 92 -5.183 -1.257 -1.085 1.00 0.00 N ATOM 72 CA ALA A 92 -5.662 -1.374 0.290 1.00 0.00 C ATOM 73 C ALA A 92 -4.557 -1.905 1.215 1.00 0.00 C ATOM 74 O ALA A 92 -4.709 -2.961 1.824 1.00 0.00 O ATOM 75 CB ALA A 92 -6.905 -2.269 0.311 1.00 0.00 C ATOM 0 H ALA A 92 -5.506 -2.006 -1.698 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.936 -0.389 0.667 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -7.269 -2.362 1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -7.682 -1.827 -0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -6.649 -3.256 -0.074 1.00 0.00 H new ATOM 81 N TYR A 93 -3.443 -1.175 1.315 1.00 0.00 N ATOM 82 CA TYR A 93 -2.278 -1.550 2.107 1.00 0.00 C ATOM 83 C TYR A 93 -1.964 -0.463 3.131 1.00 0.00 C ATOM 84 O TYR A 93 -1.145 0.420 2.885 1.00 0.00 O ATOM 85 CB TYR A 93 -1.071 -1.802 1.200 1.00 0.00 C ATOM 86 CG TYR A 93 -1.031 -3.179 0.569 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.859 -3.490 -0.524 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.147 -4.151 1.068 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.670 -4.693 -1.226 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.047 -5.350 0.364 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.662 -5.583 -0.824 1.00 0.00 C ATOM 92 OH TYR A 93 -0.338 -6.649 -1.606 1.00 0.00 O ATOM 0 H TYR A 93 -3.328 -0.284 0.833 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.502 -2.474 2.640 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -1.066 -1.054 0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.160 -1.657 1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -2.639 -2.806 -0.824 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.383 -3.976 1.993 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.298 -4.932 -2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.740 -6.091 0.736 1.00 0.00 H new ATOM 0 HH TYR A 93 0.624 -6.639 -1.790 1.00 0.00 H new ATOM 102 N ALA A 94 -2.544 -0.594 4.326 1.00 0.00 N ATOM 103 CA ALA A 94 -2.163 0.203 5.490 1.00 0.00 C ATOM 104 C ALA A 94 -0.651 0.126 5.739 1.00 0.00 C ATOM 105 O ALA A 94 -0.047 1.081 6.219 1.00 0.00 O ATOM 106 CB ALA A 94 -2.939 -0.281 6.718 1.00 0.00 C ATOM 0 H ALA A 94 -3.294 -1.259 4.512 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.412 1.247 5.298 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.654 0.314 7.586 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.009 -0.172 6.539 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.707 -1.330 6.905 1.00 0.00 H new ATOM 112 N ALA A 95 -0.041 -1.011 5.386 1.00 0.00 N ATOM 113 CA ALA A 95 1.396 -1.235 5.467 1.00 0.00 C ATOM 114 C ALA A 95 2.218 -0.234 4.646 1.00 0.00 C ATOM 115 O ALA A 95 3.424 -0.136 4.862 1.00 0.00 O ATOM 116 CB ALA A 95 1.701 -2.665 5.013 1.00 0.00 C ATOM 0 H ALA A 95 -0.551 -1.818 5.028 1.00 0.00 H new ATOM 0 HA ALA A 95 1.690 -1.086 6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.775 -2.844 5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 95 1.181 -3.371 5.661 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.365 -2.800 3.985 1.00 0.00 H new ATOM 122 N CYS A 96 1.608 0.482 3.689 1.00 0.00 N ATOM 123 CA CYS A 96 2.289 1.507 2.896 1.00 0.00 C ATOM 124 C CYS A 96 3.472 0.898 2.127 1.00 0.00 C ATOM 125 O CYS A 96 4.516 1.525 1.956 1.00 0.00 O ATOM 126 CB CYS A 96 2.740 2.649 3.814 1.00 0.00 C ATOM 127 SG CYS A 96 3.098 4.211 2.983 1.00 0.00 S ATOM 0 H CYS A 96 0.625 0.363 3.445 1.00 0.00 H new ATOM 0 HA CYS A 96 1.598 1.913 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.964 2.822 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 96 3.633 2.330 4.352 1.00 0.00 H new ATOM 132 N THR A 97 3.336 -0.368 1.722 1.00 0.00 N ATOM 133 CA THR A 97 4.375 -1.224 1.163 1.00 0.00 C ATOM 134 C THR A 97 3.667 -2.496 0.691 1.00 0.00 C ATOM 135 O THR A 97 2.604 -2.826 1.216 1.00 0.00 O ATOM 136 CB THR A 97 5.433 -1.550 2.245 1.00 0.00 C ATOM 137 OG1 THR A 97 6.235 -0.426 2.539 1.00 0.00 O ATOM 138 CG2 THR A 97 6.418 -2.653 1.839 1.00 0.00 C ATOM 0 H THR A 97 2.438 -0.849 1.782 1.00 0.00 H new ATOM 0 HA THR A 97 4.899 -0.740 0.339 1.00 0.00 H new ATOM 0 HB THR A 97 4.838 -1.875 3.098 1.00 0.00 H new ATOM 0 HG1 THR A 97 5.863 0.366 2.097 1.00 0.00 H new ATOM 0 HG21 THR A 97 7.127 -2.824 2.649 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.870 -3.573 1.636 1.00 0.00 H new ATOM 0 HG23 THR A 97 6.958 -2.347 0.943 1.00 0.00 H new ATOM 146 N GLY A 98 4.256 -3.219 -0.267 1.00 0.00 N ATOM 147 CA GLY A 98 3.916 -4.614 -0.526 1.00 0.00 C ATOM 148 C GLY A 98 2.769 -4.824 -1.515 1.00 0.00 C ATOM 149 O GLY A 98 2.293 -5.951 -1.654 1.00 0.00 O ATOM 0 H GLY A 98 4.981 -2.850 -0.882 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.801 -5.124 -0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.654 -5.090 0.419 1.00 0.00 H new ATOM 153 N CYS A 99 2.341 -3.776 -2.227 1.00 0.00 N ATOM 154 CA CYS A 99 1.386 -3.918 -3.324 1.00 0.00 C ATOM 155 C CYS A 99 2.126 -4.160 -4.637 1.00 0.00 C ATOM 156 O CYS A 99 3.064 -3.351 -4.921 1.00 0.00 O ATOM 157 CB CYS A 99 0.491 -2.687 -3.446 1.00 0.00 C ATOM 158 SG CYS A 99 -0.817 -2.964 -4.664 1.00 0.00 S ATOM 159 OXT CYS A 99 1.755 -5.147 -5.344 1.00 0.00 O ATOM 0 H CYS A 99 2.645 -2.817 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 99 0.750 -4.776 -3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.049 -2.455 -2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 99 1.089 -1.824 -3.738 1.00 0.00 H new TER 164 CYS A 99