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 80:sc= 1.02 USER MOD Set 1.2: A 93 TYR OH : rot 165:sc= 1.19 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.438 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 2.549 7.056 2.379 1.00 0.00 N ATOM 2 CA THR A 87 2.368 6.807 0.952 1.00 0.00 C ATOM 3 C THR A 87 1.522 5.548 0.702 1.00 0.00 C ATOM 4 O THR A 87 0.795 5.477 -0.287 1.00 0.00 O ATOM 5 CB THR A 87 3.746 6.769 0.264 1.00 0.00 C ATOM 6 OG1 THR A 87 3.605 6.740 -1.141 1.00 0.00 O ATOM 7 CG2 THR A 87 4.597 5.569 0.696 1.00 0.00 C ATOM 0 HA THR A 87 1.800 7.623 0.505 1.00 0.00 H new ATOM 0 HB THR A 87 4.259 7.679 0.575 1.00 0.00 H new ATOM 0 HG1 THR A 87 3.427 7.646 -1.471 1.00 0.00 H new ATOM 0 HG21 THR A 87 5.555 5.597 0.178 1.00 0.00 H new ATOM 0 HG22 THR A 87 4.765 5.611 1.772 1.00 0.00 H new ATOM 0 HG23 THR A 87 4.076 4.645 0.446 1.00 0.00 H new ATOM 17 N CYS A 88 1.586 4.571 1.615 1.00 0.00 N ATOM 18 CA CYS A 88 0.733 3.387 1.599 1.00 0.00 C ATOM 19 C CYS A 88 -0.029 3.249 2.916 1.00 0.00 C ATOM 20 O CYS A 88 -0.287 2.136 3.367 1.00 0.00 O ATOM 21 CB CYS A 88 1.560 2.137 1.267 1.00 0.00 C ATOM 22 SG CYS A 88 1.850 1.915 -0.495 1.00 0.00 S ATOM 0 H CYS A 88 2.243 4.586 2.395 1.00 0.00 H new ATOM 0 HA CYS A 88 -0.014 3.499 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.520 2.199 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.047 1.258 1.656 1.00 0.00 H new ATOM 27 N GLU A 89 -0.462 4.369 3.507 1.00 0.00 N ATOM 28 CA GLU A 89 -1.311 4.353 4.696 1.00 0.00 C ATOM 29 C GLU A 89 -2.531 3.455 4.458 1.00 0.00 C ATOM 30 O GLU A 89 -2.893 2.647 5.307 1.00 0.00 O ATOM 31 CB GLU A 89 -1.727 5.788 5.043 1.00 0.00 C ATOM 32 CG GLU A 89 -2.551 5.863 6.334 1.00 0.00 C ATOM 33 CD GLU A 89 -2.885 7.309 6.684 1.00 0.00 C ATOM 34 OE1 GLU A 89 -2.028 7.947 7.335 1.00 0.00 O ATOM 35 OE2 GLU A 89 -3.981 7.753 6.281 1.00 0.00 O ATOM 0 H GLU A 89 -0.233 5.305 3.174 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.758 3.942 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.835 6.406 5.148 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -2.308 6.204 4.220 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -3.472 5.291 6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -1.995 5.406 7.152 1.00 0.00 H new ATOM 42 N ILE A 90 -3.139 3.593 3.277 1.00 0.00 N ATOM 43 CA ILE A 90 -4.281 2.797 2.845 1.00 0.00 C ATOM 44 C ILE A 90 -3.843 1.663 1.908 1.00 0.00 C ATOM 45 O ILE A 90 -4.629 1.224 1.074 1.00 0.00 O ATOM 46 CB ILE A 90 -5.333 3.725 2.200 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.773 4.471 0.971 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.860 4.715 3.250 1.00 0.00 C ATOM 49 CD1 ILE A 90 -5.866 5.188 0.175 1.00 0.00 C ATOM 0 H ILE A 90 -2.841 4.278 2.582 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.738 2.315 3.709 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.156 3.107 1.842 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.030 5.198 1.298 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.260 3.762 0.321 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.602 5.369 2.793 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.318 4.164 4.072 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.034 5.315 3.632 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.419 5.697 -0.679 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.596 4.460 -0.178 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.362 5.918 0.814 1.00 0.00 H new ATOM 61 N CYS A 91 -2.594 1.190 2.027 1.00 0.00 N ATOM 62 CA CYS A 91 -2.034 0.128 1.191 1.00 0.00 C ATOM 63 C CYS A 91 -2.245 0.438 -0.294 1.00 0.00 C ATOM 64 O CYS A 91 -2.756 -0.378 -1.056 1.00 0.00 O ATOM 65 CB CYS A 91 -2.604 -1.238 1.592 1.00 0.00 C ATOM 66 SG CYS A 91 -2.306 -1.721 3.307 1.00 0.00 S ATOM 0 H CYS A 91 -1.936 1.544 2.721 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.957 0.083 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.679 -1.232 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.178 -1.998 0.938 1.00 0.00 H new ATOM 71 N ALA A 92 -1.867 1.658 -0.684 1.00 0.00 N ATOM 72 CA ALA A 92 -2.246 2.264 -1.953 1.00 0.00 C ATOM 73 C ALA A 92 -1.803 1.448 -3.170 1.00 0.00 C ATOM 74 O ALA A 92 -2.571 1.292 -4.118 1.00 0.00 O ATOM 75 CB ALA A 92 -1.668 3.681 -2.017 1.00 0.00 C ATOM 0 H ALA A 92 -1.277 2.261 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.335 2.292 -1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -1.946 4.145 -2.964 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.065 4.273 -1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.582 3.635 -1.941 1.00 0.00 H new ATOM 81 N TYR A 93 -0.548 0.991 -3.182 1.00 0.00 N ATOM 82 CA TYR A 93 0.063 0.378 -4.356 1.00 0.00 C ATOM 83 C TYR A 93 0.118 -1.135 -4.177 1.00 0.00 C ATOM 84 O TYR A 93 0.404 -1.606 -3.082 1.00 0.00 O ATOM 85 CB TYR A 93 1.483 0.931 -4.559 1.00 0.00 C ATOM 86 CG TYR A 93 1.635 2.421 -4.318 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.703 3.336 -4.848 1.00 0.00 C ATOM 88 CD2 TYR A 93 2.695 2.892 -3.522 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.751 4.686 -4.462 1.00 0.00 C ATOM 90 CE2 TYR A 93 2.724 4.235 -3.115 1.00 0.00 C ATOM 91 CZ TYR A 93 1.732 5.126 -3.558 1.00 0.00 C ATOM 92 OH TYR A 93 1.719 6.414 -3.120 1.00 0.00 O ATOM 0 H TYR A 93 0.072 1.038 -2.373 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.538 0.614 -5.234 1.00 0.00 H new ATOM 0 HB2 TYR A 93 2.162 0.400 -3.892 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.800 0.710 -5.578 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.046 3.000 -5.549 1.00 0.00 H new ATOM 0 HD2 TYR A 93 3.486 2.220 -3.224 1.00 0.00 H new ATOM 0 HE1 TYR A 93 0.032 5.387 -4.861 1.00 0.00 H new ATOM 0 HE2 TYR A 93 3.509 4.584 -2.461 1.00 0.00 H new ATOM 0 HH TYR A 93 2.301 6.499 -2.336 1.00 0.00 H new ATOM 102 N ALA A 94 -0.062 -1.898 -5.259 1.00 0.00 N ATOM 103 CA ALA A 94 0.092 -3.352 -5.238 1.00 0.00 C ATOM 104 C ALA A 94 1.447 -3.769 -4.651 1.00 0.00 C ATOM 105 O ALA A 94 1.547 -4.784 -3.966 1.00 0.00 O ATOM 106 CB ALA A 94 -0.075 -3.903 -6.658 1.00 0.00 C ATOM 0 H ALA A 94 -0.318 -1.524 -6.173 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.680 -3.771 -4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.040 -4.987 -6.644 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.066 -3.648 -7.033 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.683 -3.467 -7.309 1.00 0.00 H new ATOM 112 N ALA A 95 2.488 -2.970 -4.912 1.00 0.00 N ATOM 113 CA ALA A 95 3.814 -3.154 -4.335 1.00 0.00 C ATOM 114 C ALA A 95 3.760 -3.238 -2.805 1.00 0.00 C ATOM 115 O ALA A 95 4.487 -4.024 -2.200 1.00 0.00 O ATOM 116 CB ALA A 95 4.724 -2.005 -4.778 1.00 0.00 C ATOM 0 H ALA A 95 2.427 -2.168 -5.539 1.00 0.00 H new ATOM 0 HA ALA A 95 4.218 -4.100 -4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.716 -2.140 -4.348 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.798 -1.998 -5.865 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.307 -1.058 -4.436 1.00 0.00 H new ATOM 122 N CYS A 96 2.890 -2.444 -2.173 1.00 0.00 N ATOM 123 CA CYS A 96 2.666 -2.466 -0.733 1.00 0.00 C ATOM 124 C CYS A 96 1.791 -3.675 -0.403 1.00 0.00 C ATOM 125 O CYS A 96 0.649 -3.535 0.027 1.00 0.00 O ATOM 126 CB CYS A 96 2.048 -1.139 -0.279 1.00 0.00 C ATOM 127 SG CYS A 96 3.131 0.284 -0.546 1.00 0.00 S ATOM 0 H CYS A 96 2.314 -1.758 -2.661 1.00 0.00 H new ATOM 0 HA CYS A 96 3.605 -2.569 -0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.112 -0.980 -0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.801 -1.205 0.781 1.00 0.00 H new ATOM 132 N THR A 97 2.340 -4.867 -0.646 1.00 0.00 N ATOM 133 CA THR A 97 1.661 -6.140 -0.471 1.00 0.00 C ATOM 134 C THR A 97 1.591 -6.515 1.015 1.00 0.00 C ATOM 135 O THR A 97 1.783 -5.677 1.897 1.00 0.00 O ATOM 136 CB THR A 97 2.334 -7.206 -1.359 1.00 0.00 C ATOM 137 OG1 THR A 97 1.601 -8.417 -1.320 1.00 0.00 O ATOM 138 CG2 THR A 97 3.787 -7.494 -0.962 1.00 0.00 C ATOM 0 H THR A 97 3.298 -4.969 -0.980 1.00 0.00 H new ATOM 0 HA THR A 97 0.624 -6.068 -0.800 1.00 0.00 H new ATOM 0 HB THR A 97 2.342 -6.794 -2.368 1.00 0.00 H new ATOM 0 HG1 THR A 97 2.039 -9.083 -1.890 1.00 0.00 H new ATOM 0 HG21 THR A 97 4.202 -8.252 -1.626 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.375 -6.580 -1.044 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.819 -7.855 0.066 1.00 0.00 H new ATOM 146 N GLY A 98 1.262 -7.774 1.312 1.00 0.00 N ATOM 147 CA GLY A 98 0.980 -8.245 2.664 1.00 0.00 C ATOM 148 C GLY A 98 -0.419 -7.795 3.088 1.00 0.00 C ATOM 149 O GLY A 98 -1.248 -8.618 3.468 1.00 0.00 O ATOM 0 H GLY A 98 1.184 -8.505 0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.049 -9.332 2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.724 -7.854 3.358 1.00 0.00 H new ATOM 153 N CYS A 99 -0.675 -6.488 2.980 1.00 0.00 N ATOM 154 CA CYS A 99 -1.990 -5.857 3.024 1.00 0.00 C ATOM 155 C CYS A 99 -3.066 -6.734 2.377 1.00 0.00 C ATOM 156 O CYS A 99 -2.849 -7.134 1.192 1.00 0.00 O ATOM 157 CB CYS A 99 -1.923 -4.521 2.288 1.00 0.00 C ATOM 158 SG CYS A 99 -0.922 -3.243 3.084 1.00 0.00 S ATOM 159 OXT CYS A 99 -4.109 -6.972 3.061 1.00 0.00 O ATOM 0 H CYS A 99 0.074 -5.807 2.853 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.261 -5.712 4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.528 -4.697 1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -2.938 -4.141 2.168 1.00 0.00 H new TER 164 CYS A 99