USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -126:sc= -0.0317 (180deg=-0.233) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 2.346 -11.661 0.781 1.00 0.00 N ATOM 57 CA GLY A 5 2.480 -10.454 1.580 1.00 0.00 C ATOM 58 C GLY A 5 3.559 -9.533 1.005 1.00 0.00 C ATOM 59 O GLY A 5 3.455 -8.312 1.106 1.00 0.00 O ATOM 0 HA2 GLY A 5 1.526 -9.927 1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.732 -10.719 2.607 1.00 0.00 H new ATOM 63 N GLU A 6 4.569 -10.154 0.415 1.00 0.00 N ATOM 64 CA GLU A 6 5.665 -9.407 -0.176 1.00 0.00 C ATOM 65 C GLU A 6 5.127 -8.357 -1.150 1.00 0.00 C ATOM 66 O GLU A 6 5.818 -7.391 -1.472 1.00 0.00 O ATOM 67 CB GLU A 6 6.656 -10.342 -0.870 1.00 0.00 C ATOM 68 CG GLU A 6 7.852 -10.646 0.036 1.00 0.00 C ATOM 69 CD GLU A 6 9.126 -9.986 -0.497 1.00 0.00 C ATOM 70 OE1 GLU A 6 9.773 -10.532 -1.403 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.434 -8.866 0.063 1.00 0.00 O ATOM 0 H GLU A 6 4.651 -11.167 0.334 1.00 0.00 H new ATOM 0 HA GLU A 6 6.200 -8.893 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.155 -11.272 -1.141 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.004 -9.885 -1.797 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.648 -10.289 1.045 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.997 -11.724 0.103 1.00 0.00 H new ATOM 77 N MET A 7 3.899 -8.582 -1.593 1.00 0.00 N ATOM 78 CA MET A 7 3.260 -7.667 -2.524 1.00 0.00 C ATOM 79 C MET A 7 2.397 -6.644 -1.783 1.00 0.00 C ATOM 80 O MET A 7 2.823 -5.511 -1.562 1.00 0.00 O ATOM 81 CB MET A 7 2.389 -8.458 -3.500 1.00 0.00 C ATOM 82 CG MET A 7 3.175 -8.832 -4.759 1.00 0.00 C ATOM 83 SD MET A 7 2.061 -9.037 -6.138 1.00 0.00 S ATOM 84 CE MET A 7 2.070 -10.817 -6.283 1.00 0.00 C ATOM 0 H MET A 7 3.329 -9.384 -1.325 1.00 0.00 H new ATOM 0 HA MET A 7 4.037 -7.131 -3.069 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.022 -9.362 -3.014 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.516 -7.867 -3.775 1.00 0.00 H new ATOM 0 HG2 MET A 7 3.907 -8.056 -4.984 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.731 -9.754 -4.590 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.420 -11.118 -7.104 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.085 -11.161 -6.479 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.710 -11.260 -5.354 1.00 0.00 H new ATOM 92 N ALA A 8 1.200 -7.080 -1.420 1.00 0.00 N ATOM 93 CA ALA A 8 0.273 -6.216 -0.709 1.00 0.00 C ATOM 94 C ALA A 8 0.985 -5.589 0.492 1.00 0.00 C ATOM 95 O ALA A 8 0.572 -4.542 0.985 1.00 0.00 O ATOM 96 CB ALA A 8 -0.963 -7.020 -0.299 1.00 0.00 C ATOM 0 H ALA A 8 0.851 -8.020 -1.605 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.065 -5.404 -1.353 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.658 -6.372 0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.449 -7.419 -1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.663 -7.843 0.350 1.00 0.00 H new ATOM 102 N GLY A 9 2.044 -6.258 0.926 1.00 0.00 N ATOM 103 CA GLY A 9 2.817 -5.779 2.059 1.00 0.00 C ATOM 104 C GLY A 9 3.761 -4.651 1.641 1.00 0.00 C ATOM 105 O GLY A 9 4.039 -3.746 2.427 1.00 0.00 O ATOM 0 H GLY A 9 2.384 -7.127 0.514 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.144 -5.424 2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.393 -6.601 2.485 1.00 0.00 H new ATOM 109 N ALA A 10 4.230 -4.742 0.405 1.00 0.00 N ATOM 110 CA ALA A 10 5.136 -3.739 -0.127 1.00 0.00 C ATOM 111 C ALA A 10 4.329 -2.657 -0.844 1.00 0.00 C ATOM 112 O ALA A 10 4.812 -1.541 -1.035 1.00 0.00 O ATOM 113 CB ALA A 10 6.158 -4.411 -1.048 1.00 0.00 C ATOM 0 H ALA A 10 3.999 -5.495 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 10 5.690 -3.257 0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.838 -3.659 -1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.726 -5.150 -0.483 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.639 -4.903 -1.870 1.00 0.00 H new ATOM 119 N PHE A 11 3.114 -3.022 -1.225 1.00 0.00 N ATOM 120 CA PHE A 11 2.235 -2.096 -1.917 1.00 0.00 C ATOM 121 C PHE A 11 1.597 -1.108 -0.936 1.00 0.00 C ATOM 122 O PHE A 11 1.436 0.069 -1.253 1.00 0.00 O ATOM 123 CB PHE A 11 1.132 -2.930 -2.571 1.00 0.00 C ATOM 124 CG PHE A 11 1.582 -3.681 -3.826 1.00 0.00 C ATOM 125 CD1 PHE A 11 2.391 -3.069 -4.732 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.176 -4.962 -4.035 1.00 0.00 C ATOM 127 CE1 PHE A 11 2.808 -3.766 -5.897 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.593 -5.659 -5.199 1.00 0.00 C ATOM 129 CZ PHE A 11 2.401 -5.046 -6.106 1.00 0.00 C ATOM 0 H PHE A 11 2.717 -3.948 -1.067 1.00 0.00 H new ATOM 0 HA PHE A 11 2.802 -1.523 -2.651 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.756 -3.650 -1.844 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.300 -2.275 -2.831 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.716 -2.053 -4.565 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.536 -5.449 -3.315 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.449 -3.279 -6.617 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.269 -6.676 -5.365 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.719 -5.576 -6.992 1.00 0.00 H new ATOM 138 N VAL A 12 1.252 -1.626 0.234 1.00 0.00 N ATOM 139 CA VAL A 12 0.635 -0.804 1.261 1.00 0.00 C ATOM 140 C VAL A 12 1.418 0.503 1.401 1.00 0.00 C ATOM 141 O VAL A 12 0.830 1.563 1.608 1.00 0.00 O ATOM 142 CB VAL A 12 0.543 -1.589 2.572 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.727 -2.442 2.611 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.789 -2.451 2.785 1.00 0.00 C ATOM 0 H VAL A 12 1.388 -2.603 0.493 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.385 -0.543 0.980 1.00 0.00 H new ATOM 0 HB VAL A 12 0.490 -0.870 3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.769 -2.990 3.552 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.601 -1.797 2.528 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.717 -3.148 1.781 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.697 -2.998 3.723 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.887 -3.158 1.961 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.671 -1.812 2.822 1.00 0.00 H new ATOM 154 N ALA A 13 2.731 0.384 1.282 1.00 0.00 N ATOM 155 CA ALA A 13 3.601 1.543 1.393 1.00 0.00 C ATOM 156 C ALA A 13 3.514 2.365 0.106 1.00 0.00 C ATOM 157 O ALA A 13 3.301 3.576 0.151 1.00 0.00 O ATOM 158 CB ALA A 13 5.029 1.084 1.695 1.00 0.00 C ATOM 0 H ALA A 13 3.215 -0.497 1.110 1.00 0.00 H new ATOM 0 HA ALA A 13 3.283 2.183 2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.681 1.954 1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.042 0.530 2.633 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.383 0.441 0.889 1.00 0.00 H new ATOM 164 N VAL A 14 3.683 1.675 -1.012 1.00 0.00 N ATOM 165 CA VAL A 14 3.626 2.326 -2.310 1.00 0.00 C ATOM 166 C VAL A 14 2.337 3.143 -2.409 1.00 0.00 C ATOM 167 O VAL A 14 2.240 4.062 -3.223 1.00 0.00 O ATOM 168 CB VAL A 14 3.760 1.285 -3.424 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.568 1.927 -4.800 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.107 0.563 -3.340 1.00 0.00 C ATOM 0 H VAL A 14 3.860 0.671 -1.046 1.00 0.00 H new ATOM 0 HA VAL A 14 4.460 3.018 -2.427 1.00 0.00 H new ATOM 0 HB VAL A 14 2.973 0.544 -3.287 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.668 1.166 -5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.576 2.375 -4.857 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.323 2.699 -4.950 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.177 -0.171 -4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.915 1.288 -3.440 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.190 0.058 -2.378 1.00 0.00 H new ATOM 180 N PHE A 15 1.377 2.781 -1.570 1.00 0.00 N ATOM 181 CA PHE A 15 0.098 3.470 -1.553 1.00 0.00 C ATOM 182 C PHE A 15 0.135 4.671 -0.605 1.00 0.00 C ATOM 183 O PHE A 15 -0.226 5.782 -0.990 1.00 0.00 O ATOM 184 CB PHE A 15 -0.942 2.469 -1.049 1.00 0.00 C ATOM 185 CG PHE A 15 -2.282 3.102 -0.668 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.919 3.925 -1.544 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.836 2.842 0.547 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.162 4.513 -1.190 1.00 0.00 C ATOM 189 CE2 PHE A 15 -4.080 3.430 0.900 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.717 4.252 0.025 1.00 0.00 C ATOM 0 H PHE A 15 1.460 2.019 -0.897 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.141 3.837 -2.551 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.113 1.719 -1.821 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.538 1.947 -0.181 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.479 4.131 -2.509 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.330 2.189 1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.667 5.167 -1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.520 3.224 1.865 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.663 4.698 0.294 1.00 0.00 H new ATOM 199 N LEU A 16 0.573 4.406 0.617 1.00 0.00 N ATOM 200 CA LEU A 16 0.661 5.450 1.623 1.00 0.00 C ATOM 201 C LEU A 16 1.668 6.509 1.166 1.00 0.00 C ATOM 202 O LEU A 16 1.368 7.701 1.177 1.00 0.00 O ATOM 203 CB LEU A 16 0.980 4.849 2.993 1.00 0.00 C ATOM 204 CG LEU A 16 1.029 5.834 4.163 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.318 6.537 4.344 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.491 5.139 5.446 1.00 0.00 C ATOM 0 H LEU A 16 0.871 3.483 0.933 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.300 5.951 1.737 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.233 4.087 3.216 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.943 4.342 2.930 1.00 0.00 H new ATOM 0 HG LEU A 16 1.765 6.604 3.932 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.256 7.231 5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.567 7.085 3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.092 5.795 4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.517 5.861 6.262 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.798 4.336 5.695 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.488 4.724 5.296 1.00 0.00 H new ATOM 217 N LEU A 17 2.842 6.033 0.777 1.00 0.00 N ATOM 218 CA LEU A 17 3.894 6.924 0.319 1.00 0.00 C ATOM 219 C LEU A 17 3.366 7.779 -0.836 1.00 0.00 C ATOM 220 O LEU A 17 3.815 8.906 -1.033 1.00 0.00 O ATOM 221 CB LEU A 17 5.154 6.129 -0.032 1.00 0.00 C ATOM 222 CG LEU A 17 5.804 6.459 -1.376 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.195 7.936 -1.449 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.994 5.538 -1.652 1.00 0.00 C ATOM 0 H LEU A 17 3.087 5.043 0.770 1.00 0.00 H new ATOM 0 HA LEU A 17 4.187 7.608 1.115 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.891 6.290 0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.904 5.068 -0.023 1.00 0.00 H new ATOM 0 HG LEU A 17 5.070 6.281 -2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.655 8.143 -2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.305 8.554 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.904 8.164 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.437 5.795 -2.614 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.739 5.660 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.655 4.502 -1.674 1.00 0.00 H new ATOM 235 N ALA A 18 2.420 7.208 -1.568 1.00 0.00 N ATOM 236 CA ALA A 18 1.827 7.904 -2.697 1.00 0.00 C ATOM 237 C ALA A 18 0.868 8.979 -2.180 1.00 0.00 C ATOM 238 O ALA A 18 0.796 10.072 -2.740 1.00 0.00 O ATOM 239 CB ALA A 18 1.132 6.892 -3.611 1.00 0.00 C ATOM 0 H ALA A 18 2.050 6.272 -1.401 1.00 0.00 H new ATOM 0 HA ALA A 18 2.595 8.404 -3.288 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.687 7.413 -4.459 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.862 6.168 -3.973 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.352 6.374 -3.053 1.00 0.00 H new ATOM 245 N MET A 19 0.154 8.631 -1.120 1.00 0.00 N ATOM 246 CA MET A 19 -0.796 9.552 -0.522 1.00 0.00 C ATOM 247 C MET A 19 -0.101 10.501 0.455 1.00 0.00 C ATOM 248 O MET A 19 -0.745 11.356 1.061 1.00 0.00 O ATOM 249 CB MET A 19 -1.879 8.762 0.216 1.00 0.00 C ATOM 250 CG MET A 19 -3.248 8.965 -0.437 1.00 0.00 C ATOM 251 SD MET A 19 -4.524 8.979 0.811 1.00 0.00 S ATOM 252 CE MET A 19 -4.267 10.606 1.499 1.00 0.00 C ATOM 0 H MET A 19 0.215 7.723 -0.660 1.00 0.00 H new ATOM 0 HA MET A 19 -1.246 10.146 -1.317 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.625 7.702 0.215 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.919 9.079 1.258 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.260 9.903 -0.992 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.439 8.168 -1.155 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.133 10.528 2.578 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.378 11.053 1.054 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.133 11.232 1.286 1.00 0.00 H new