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 Single : A 87 THR OG1 : rot 11:sc= 0.0462 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.236 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 2.843 6.423 1.457 1.00 0.00 N ATOM 2 CA THR A 87 2.520 5.771 0.191 1.00 0.00 C ATOM 3 C THR A 87 1.702 4.487 0.377 1.00 0.00 C ATOM 4 O THR A 87 0.976 4.095 -0.534 1.00 0.00 O ATOM 5 CB THR A 87 3.804 5.530 -0.623 1.00 0.00 C ATOM 6 OG1 THR A 87 3.490 5.077 -1.923 1.00 0.00 O ATOM 7 CG2 THR A 87 4.759 4.530 0.038 1.00 0.00 C ATOM 0 HA THR A 87 1.877 6.445 -0.375 1.00 0.00 H new ATOM 0 HB THR A 87 4.314 6.492 -0.669 1.00 0.00 H new ATOM 0 HG1 THR A 87 2.528 5.178 -2.081 1.00 0.00 H new ATOM 0 HG21 THR A 87 5.644 4.405 -0.586 1.00 0.00 H new ATOM 0 HG22 THR A 87 5.056 4.904 1.018 1.00 0.00 H new ATOM 0 HG23 THR A 87 4.257 3.569 0.153 1.00 0.00 H new ATOM 17 N CYS A 88 1.827 3.820 1.531 1.00 0.00 N ATOM 18 CA CYS A 88 1.081 2.606 1.843 1.00 0.00 C ATOM 19 C CYS A 88 0.168 2.810 3.052 1.00 0.00 C ATOM 20 O CYS A 88 -0.280 1.828 3.637 1.00 0.00 O ATOM 21 CB CYS A 88 2.046 1.431 2.060 1.00 0.00 C ATOM 22 SG CYS A 88 2.967 0.900 0.596 1.00 0.00 S ATOM 0 H CYS A 88 2.456 4.115 2.278 1.00 0.00 H new ATOM 0 HA CYS A 88 0.440 2.369 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.759 1.708 2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.477 0.581 2.438 1.00 0.00 H new ATOM 27 N GLU A 89 -0.160 4.060 3.403 1.00 0.00 N ATOM 28 CA GLU A 89 -1.007 4.370 4.554 1.00 0.00 C ATOM 29 C GLU A 89 -2.319 3.581 4.489 1.00 0.00 C ATOM 30 O GLU A 89 -2.762 3.021 5.488 1.00 0.00 O ATOM 31 CB GLU A 89 -1.259 5.886 4.608 1.00 0.00 C ATOM 32 CG GLU A 89 -2.033 6.330 5.861 1.00 0.00 C ATOM 33 CD GLU A 89 -1.278 6.040 7.156 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.060 6.321 7.182 1.00 0.00 O ATOM 35 OE2 GLU A 89 -1.934 5.548 8.099 1.00 0.00 O ATOM 0 H GLU A 89 0.157 4.885 2.893 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.498 4.071 5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.302 6.408 4.577 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.815 6.187 3.720 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -2.238 7.399 5.796 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -2.997 5.822 5.886 1.00 0.00 H new ATOM 42 N ILE A 90 -2.919 3.529 3.296 1.00 0.00 N ATOM 43 CA ILE A 90 -4.085 2.706 2.998 1.00 0.00 C ATOM 44 C ILE A 90 -3.730 1.678 1.917 1.00 0.00 C ATOM 45 O ILE A 90 -4.562 1.347 1.078 1.00 0.00 O ATOM 46 CB ILE A 90 -5.276 3.610 2.615 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.950 4.513 1.410 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.692 4.449 3.831 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.180 5.262 0.889 1.00 0.00 C ATOM 0 H ILE A 90 -2.597 4.072 2.495 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.390 2.141 3.879 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.107 2.972 2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.184 5.234 1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.532 3.906 0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.533 5.088 3.562 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.985 3.788 4.646 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.854 5.068 4.150 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.895 5.884 0.040 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.937 4.544 0.575 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.584 5.893 1.681 1.00 0.00 H new ATOM 61 N CYS A 91 -2.485 1.182 1.937 1.00 0.00 N ATOM 62 CA CYS A 91 -1.949 0.210 0.984 1.00 0.00 C ATOM 63 C CYS A 91 -2.348 0.544 -0.459 1.00 0.00 C ATOM 64 O CYS A 91 -2.946 -0.265 -1.162 1.00 0.00 O ATOM 65 CB CYS A 91 -2.335 -1.212 1.405 1.00 0.00 C ATOM 66 SG CYS A 91 -1.423 -1.809 2.845 1.00 0.00 S ATOM 0 H CYS A 91 -1.803 1.458 2.643 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.861 0.267 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.403 -1.241 1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.162 -1.890 0.569 1.00 0.00 H new ATOM 71 N ALA A 92 -2.007 1.757 -0.903 1.00 0.00 N ATOM 72 CA ALA A 92 -2.583 2.356 -2.102 1.00 0.00 C ATOM 73 C ALA A 92 -2.015 1.810 -3.419 1.00 0.00 C ATOM 74 O ALA A 92 -2.432 2.264 -4.483 1.00 0.00 O ATOM 75 CB ALA A 92 -2.395 3.874 -2.028 1.00 0.00 C ATOM 0 H ALA A 92 -1.321 2.350 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.640 2.088 -2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.821 4.337 -2.918 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.899 4.260 -1.142 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -1.332 4.107 -1.971 1.00 0.00 H new ATOM 81 N TYR A 93 -1.053 0.882 -3.377 1.00 0.00 N ATOM 82 CA TYR A 93 -0.404 0.336 -4.564 1.00 0.00 C ATOM 83 C TYR A 93 -0.161 -1.154 -4.358 1.00 0.00 C ATOM 84 O TYR A 93 0.038 -1.584 -3.227 1.00 0.00 O ATOM 85 CB TYR A 93 0.930 1.054 -4.804 1.00 0.00 C ATOM 86 CG TYR A 93 0.801 2.558 -4.925 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.423 3.139 -6.148 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.026 3.375 -3.801 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.242 4.529 -6.241 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.831 4.763 -3.892 1.00 0.00 C ATOM 91 CZ TYR A 93 0.434 5.339 -5.108 1.00 0.00 C ATOM 92 OH TYR A 93 0.237 6.685 -5.186 1.00 0.00 O ATOM 0 H TYR A 93 -0.702 0.487 -2.505 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.045 0.485 -5.433 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.610 0.822 -3.984 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.384 0.663 -5.715 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.272 2.516 -7.017 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.348 2.935 -2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.044 4.975 -7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.987 5.388 -3.025 1.00 0.00 H new ATOM 0 HH TYR A 93 0.412 7.092 -4.312 1.00 0.00 H new ATOM 102 N ALA A 94 -0.109 -1.928 -5.447 1.00 0.00 N ATOM 103 CA ALA A 94 0.197 -3.357 -5.401 1.00 0.00 C ATOM 104 C ALA A 94 1.519 -3.633 -4.672 1.00 0.00 C ATOM 105 O ALA A 94 1.664 -4.653 -4.005 1.00 0.00 O ATOM 106 CB ALA A 94 0.239 -3.914 -6.826 1.00 0.00 C ATOM 0 H ALA A 94 -0.279 -1.576 -6.389 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.589 -3.859 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.467 -4.979 -6.794 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.729 -3.765 -7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 94 1.009 -3.395 -7.397 1.00 0.00 H new ATOM 112 N ALA A 95 2.480 -2.709 -4.793 1.00 0.00 N ATOM 113 CA ALA A 95 3.746 -2.761 -4.073 1.00 0.00 C ATOM 114 C ALA A 95 3.542 -2.906 -2.560 1.00 0.00 C ATOM 115 O ALA A 95 4.363 -3.521 -1.879 1.00 0.00 O ATOM 116 CB ALA A 95 4.550 -1.495 -4.384 1.00 0.00 C ATOM 0 H ALA A 95 2.393 -1.896 -5.403 1.00 0.00 H new ATOM 0 HA ALA A 95 4.294 -3.643 -4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.499 -1.526 -3.849 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.739 -1.438 -5.456 1.00 0.00 H new ATOM 0 HB3 ALA A 95 3.984 -0.618 -4.069 1.00 0.00 H new ATOM 122 N CYS A 96 2.459 -2.334 -2.025 1.00 0.00 N ATOM 123 CA CYS A 96 2.121 -2.398 -0.612 1.00 0.00 C ATOM 124 C CYS A 96 1.615 -3.802 -0.288 1.00 0.00 C ATOM 125 O CYS A 96 0.420 -4.011 -0.093 1.00 0.00 O ATOM 126 CB CYS A 96 1.071 -1.334 -0.264 1.00 0.00 C ATOM 127 SG CYS A 96 1.467 0.366 -0.739 1.00 0.00 S ATOM 0 H CYS A 96 1.784 -1.805 -2.578 1.00 0.00 H new ATOM 0 HA CYS A 96 3.006 -2.192 -0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.131 -1.612 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 96 0.903 -1.358 0.813 1.00 0.00 H new ATOM 132 N THR A 97 2.530 -4.771 -0.258 1.00 0.00 N ATOM 133 CA THR A 97 2.219 -6.161 0.043 1.00 0.00 C ATOM 134 C THR A 97 1.784 -6.331 1.507 1.00 0.00 C ATOM 135 O THR A 97 1.596 -5.362 2.244 1.00 0.00 O ATOM 136 CB THR A 97 3.405 -7.057 -0.358 1.00 0.00 C ATOM 137 OG1 THR A 97 3.053 -8.422 -0.227 1.00 0.00 O ATOM 138 CG2 THR A 97 4.666 -6.782 0.470 1.00 0.00 C ATOM 0 H THR A 97 3.519 -4.607 -0.445 1.00 0.00 H new ATOM 0 HA THR A 97 1.363 -6.481 -0.550 1.00 0.00 H new ATOM 0 HB THR A 97 3.634 -6.821 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.814 -8.982 -0.486 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.468 -7.443 0.142 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.972 -5.745 0.333 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.455 -6.962 1.524 1.00 0.00 H new ATOM 146 N GLY A 98 1.586 -7.580 1.931 1.00 0.00 N ATOM 147 CA GLY A 98 0.979 -7.914 3.213 1.00 0.00 C ATOM 148 C GLY A 98 -0.529 -7.668 3.142 1.00 0.00 C ATOM 149 O GLY A 98 -1.320 -8.597 3.283 1.00 0.00 O ATOM 0 H GLY A 98 1.848 -8.399 1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.177 -8.957 3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.420 -7.309 4.005 1.00 0.00 H new ATOM 153 N CYS A 99 -0.918 -6.421 2.869 1.00 0.00 N ATOM 154 CA CYS A 99 -2.266 -6.072 2.433 1.00 0.00 C ATOM 155 C CYS A 99 -2.668 -6.924 1.227 1.00 0.00 C ATOM 156 O CYS A 99 -3.866 -7.344 1.189 1.00 0.00 O ATOM 157 CB CYS A 99 -2.320 -4.590 2.061 1.00 0.00 C ATOM 158 SG CYS A 99 -2.541 -3.452 3.442 1.00 0.00 S ATOM 159 OXT CYS A 99 -1.784 -7.132 0.339 1.00 0.00 O ATOM 0 H CYS A 99 -0.295 -5.617 2.946 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.963 -6.265 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.398 -4.330 1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.136 -4.440 1.355 1.00 0.00 H new TER 164 CYS A 99