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 150:sc= 1.05 USER MOD Set 1.2: A 93 TYR OH : rot 145:sc= 1.24 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.45 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 3.167 6.597 2.763 1.00 0.00 N ATOM 2 CA THR A 87 2.530 6.817 1.470 1.00 0.00 C ATOM 3 C THR A 87 1.427 5.773 1.284 1.00 0.00 C ATOM 4 O THR A 87 0.268 6.120 1.067 1.00 0.00 O ATOM 5 CB THR A 87 3.576 6.861 0.335 1.00 0.00 C ATOM 6 OG1 THR A 87 2.955 7.208 -0.886 1.00 0.00 O ATOM 7 CG2 THR A 87 4.361 5.559 0.145 1.00 0.00 C ATOM 0 HA THR A 87 2.052 7.796 1.433 1.00 0.00 H new ATOM 0 HB THR A 87 4.299 7.618 0.638 1.00 0.00 H new ATOM 0 HG1 THR A 87 3.594 7.689 -1.453 1.00 0.00 H new ATOM 0 HG21 THR A 87 5.073 5.679 -0.672 1.00 0.00 H new ATOM 0 HG22 THR A 87 4.899 5.321 1.063 1.00 0.00 H new ATOM 0 HG23 THR A 87 3.671 4.749 -0.091 1.00 0.00 H new ATOM 17 N CYS A 88 1.747 4.490 1.484 1.00 0.00 N ATOM 18 CA CYS A 88 0.776 3.399 1.429 1.00 0.00 C ATOM 19 C CYS A 88 -0.056 3.339 2.714 1.00 0.00 C ATOM 20 O CYS A 88 -0.269 2.266 3.274 1.00 0.00 O ATOM 21 CB CYS A 88 1.504 2.075 1.164 1.00 0.00 C ATOM 22 SG CYS A 88 2.025 1.843 -0.542 1.00 0.00 S ATOM 0 H CYS A 88 2.697 4.180 1.690 1.00 0.00 H new ATOM 0 HA CYS A 88 0.081 3.581 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.381 2.021 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 88 0.849 1.251 1.446 1.00 0.00 H new ATOM 27 N GLU A 89 -0.564 4.485 3.171 1.00 0.00 N ATOM 28 CA GLU A 89 -1.320 4.595 4.411 1.00 0.00 C ATOM 29 C GLU A 89 -2.544 3.678 4.368 1.00 0.00 C ATOM 30 O GLU A 89 -2.864 3.015 5.349 1.00 0.00 O ATOM 31 CB GLU A 89 -1.719 6.060 4.637 1.00 0.00 C ATOM 32 CG GLU A 89 -0.486 6.961 4.792 1.00 0.00 C ATOM 33 CD GLU A 89 -0.890 8.413 5.023 1.00 0.00 C ATOM 34 OE1 GLU A 89 -1.260 8.722 6.176 1.00 0.00 O ATOM 35 OE2 GLU A 89 -0.832 9.182 4.040 1.00 0.00 O ATOM 0 H GLU A 89 -0.458 5.373 2.680 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.701 4.275 5.249 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -2.322 6.408 3.798 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -2.341 6.135 5.529 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.120 6.612 5.628 1.00 0.00 H new ATOM 0 HG3 GLU A 89 0.134 6.891 3.898 1.00 0.00 H new ATOM 42 N ILE A 90 -3.200 3.630 3.206 1.00 0.00 N ATOM 43 CA ILE A 90 -4.325 2.744 2.933 1.00 0.00 C ATOM 44 C ILE A 90 -3.888 1.583 2.029 1.00 0.00 C ATOM 45 O ILE A 90 -4.677 1.106 1.219 1.00 0.00 O ATOM 46 CB ILE A 90 -5.488 3.563 2.332 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.071 4.296 1.041 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.009 4.557 3.381 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.271 4.883 0.291 1.00 0.00 C ATOM 0 H ILE A 90 -2.955 4.222 2.412 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.681 2.296 3.861 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.286 2.873 2.058 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.374 5.096 1.289 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.541 3.603 0.388 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.830 5.136 2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.363 4.011 4.255 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.204 5.231 3.675 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.925 5.389 -0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.956 4.081 0.017 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.787 5.598 0.932 1.00 0.00 H new ATOM 61 N CYS A 91 -2.630 1.133 2.146 1.00 0.00 N ATOM 62 CA CYS A 91 -2.070 0.064 1.318 1.00 0.00 C ATOM 63 C CYS A 91 -2.260 0.385 -0.169 1.00 0.00 C ATOM 64 O CYS A 91 -2.731 -0.437 -0.949 1.00 0.00 O ATOM 65 CB CYS A 91 -2.653 -1.298 1.704 1.00 0.00 C ATOM 66 SG CYS A 91 -2.344 -1.815 3.407 1.00 0.00 S ATOM 0 H CYS A 91 -1.969 1.508 2.826 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.997 0.003 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.730 -1.274 1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.244 -2.053 1.033 1.00 0.00 H new ATOM 71 N ALA A 92 -1.908 1.619 -0.541 1.00 0.00 N ATOM 72 CA ALA A 92 -2.293 2.225 -1.808 1.00 0.00 C ATOM 73 C ALA A 92 -1.811 1.437 -3.030 1.00 0.00 C ATOM 74 O ALA A 92 -2.567 1.252 -3.980 1.00 0.00 O ATOM 75 CB ALA A 92 -1.766 3.663 -1.857 1.00 0.00 C ATOM 0 H ALA A 92 -1.338 2.231 0.043 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.382 2.216 -1.856 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.051 4.123 -2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.192 4.235 -1.033 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.680 3.656 -1.770 1.00 0.00 H new ATOM 81 N TYR A 93 -0.537 1.040 -3.044 1.00 0.00 N ATOM 82 CA TYR A 93 0.103 0.467 -4.223 1.00 0.00 C ATOM 83 C TYR A 93 0.181 -1.048 -4.080 1.00 0.00 C ATOM 84 O TYR A 93 0.499 -1.540 -3.002 1.00 0.00 O ATOM 85 CB TYR A 93 1.511 1.058 -4.394 1.00 0.00 C ATOM 86 CG TYR A 93 1.615 2.564 -4.217 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.610 3.419 -4.708 1.00 0.00 C ATOM 88 CD2 TYR A 93 2.716 3.109 -3.530 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.632 4.785 -4.384 1.00 0.00 C ATOM 90 CE2 TYR A 93 2.733 4.475 -3.201 1.00 0.00 C ATOM 91 CZ TYR A 93 1.671 5.305 -3.596 1.00 0.00 C ATOM 92 OH TYR A 93 1.642 6.609 -3.210 1.00 0.00 O ATOM 0 H TYR A 93 0.079 1.108 -2.234 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.488 0.709 -5.106 1.00 0.00 H new ATOM 0 HB2 TYR A 93 2.177 0.579 -3.676 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.876 0.801 -5.388 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.177 3.024 -5.333 1.00 0.00 H new ATOM 0 HD2 TYR A 93 3.548 2.477 -3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.152 5.437 -4.742 1.00 0.00 H new ATOM 0 HE2 TYR A 93 3.562 4.886 -2.645 1.00 0.00 H new ATOM 0 HH TYR A 93 2.025 6.693 -2.312 1.00 0.00 H new ATOM 102 N ALA A 94 -0.030 -1.790 -5.171 1.00 0.00 N ATOM 103 CA ALA A 94 0.103 -3.246 -5.183 1.00 0.00 C ATOM 104 C ALA A 94 1.456 -3.701 -4.623 1.00 0.00 C ATOM 105 O ALA A 94 1.546 -4.734 -3.963 1.00 0.00 O ATOM 106 CB ALA A 94 -0.094 -3.764 -6.610 1.00 0.00 C ATOM 0 H ALA A 94 -0.299 -1.395 -6.072 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.666 -3.665 -4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.005 -4.849 -6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.087 -3.487 -6.964 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.660 -3.325 -7.264 1.00 0.00 H new ATOM 112 N ALA A 95 2.510 -2.917 -4.880 1.00 0.00 N ATOM 113 CA ALA A 95 3.839 -3.139 -4.323 1.00 0.00 C ATOM 114 C ALA A 95 3.797 -3.271 -2.797 1.00 0.00 C ATOM 115 O ALA A 95 4.504 -4.098 -2.224 1.00 0.00 O ATOM 116 CB ALA A 95 4.759 -1.987 -4.738 1.00 0.00 C ATOM 0 H ALA A 95 2.457 -2.101 -5.490 1.00 0.00 H new ATOM 0 HA ALA A 95 4.227 -4.078 -4.717 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.754 -2.149 -4.324 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.821 -1.945 -5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.357 -1.047 -4.361 1.00 0.00 H new ATOM 122 N CYS A 96 2.956 -2.473 -2.132 1.00 0.00 N ATOM 123 CA CYS A 96 2.741 -2.532 -0.692 1.00 0.00 C ATOM 124 C CYS A 96 1.833 -3.724 -0.389 1.00 0.00 C ATOM 125 O CYS A 96 0.698 -3.565 0.055 1.00 0.00 O ATOM 126 CB CYS A 96 2.161 -1.203 -0.197 1.00 0.00 C ATOM 127 SG CYS A 96 3.284 0.199 -0.407 1.00 0.00 S ATOM 0 H CYS A 96 2.397 -1.755 -2.593 1.00 0.00 H new ATOM 0 HA CYS A 96 3.681 -2.678 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.234 -0.999 -0.733 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.905 -1.298 0.858 1.00 0.00 H new ATOM 132 N THR A 97 2.347 -4.923 -0.671 1.00 0.00 N ATOM 133 CA THR A 97 1.639 -6.184 -0.514 1.00 0.00 C ATOM 134 C THR A 97 1.570 -6.585 0.965 1.00 0.00 C ATOM 135 O THR A 97 1.777 -5.764 1.861 1.00 0.00 O ATOM 136 CB THR A 97 2.280 -7.247 -1.428 1.00 0.00 C ATOM 137 OG1 THR A 97 1.521 -8.442 -1.405 1.00 0.00 O ATOM 138 CG2 THR A 97 3.730 -7.575 -1.049 1.00 0.00 C ATOM 0 H THR A 97 3.296 -5.041 -1.025 1.00 0.00 H new ATOM 0 HA THR A 97 0.602 -6.082 -0.833 1.00 0.00 H new ATOM 0 HB THR A 97 2.288 -6.816 -2.429 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.939 -9.107 -1.991 1.00 0.00 H new ATOM 0 HG21 THR A 97 4.122 -8.330 -1.731 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.337 -6.672 -1.118 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.762 -7.956 -0.028 1.00 0.00 H new ATOM 146 N GLY A 98 1.229 -7.844 1.242 1.00 0.00 N ATOM 147 CA GLY A 98 0.953 -8.335 2.588 1.00 0.00 C ATOM 148 C GLY A 98 -0.438 -7.881 3.031 1.00 0.00 C ATOM 149 O GLY A 98 -1.269 -8.703 3.409 1.00 0.00 O ATOM 0 H GLY A 98 1.136 -8.562 0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.013 -9.423 2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.706 -7.962 3.282 1.00 0.00 H new ATOM 153 N CYS A 99 -0.688 -6.571 2.941 1.00 0.00 N ATOM 154 CA CYS A 99 -2.001 -5.938 3.010 1.00 0.00 C ATOM 155 C CYS A 99 -3.081 -6.796 2.344 1.00 0.00 C ATOM 156 O CYS A 99 -2.867 -7.173 1.150 1.00 0.00 O ATOM 157 CB CYS A 99 -1.939 -4.582 2.310 1.00 0.00 C ATOM 158 SG CYS A 99 -0.947 -3.319 3.140 1.00 0.00 S ATOM 159 OXT CYS A 99 -4.126 -7.042 3.023 1.00 0.00 O ATOM 0 H CYS A 99 0.062 -5.892 2.811 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.264 -5.819 4.061 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.541 -4.729 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -2.955 -4.204 2.198 1.00 0.00 H new TER 164 CYS A 99