USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 140 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 16 LYS NZ :NH3+ 168:sc= 0.0164 (180deg=0) USER MOD Set 1.2: A 19 GLN : amide:sc=-0.000307 K(o=0.016,f=-0.52) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -132:sc=0.000583 (180deg=-0.396) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 11 -5.494 -7.914 1.453 1.00 0.00 N ATOM 2 CA CYS A 11 -4.517 -6.805 1.512 1.00 0.00 C ATOM 3 C CYS A 11 -3.269 -7.230 2.328 1.00 0.00 C ATOM 4 O CYS A 11 -3.390 -7.635 3.491 1.00 0.00 O ATOM 5 CB CYS A 11 -5.182 -5.550 2.112 1.00 0.00 C ATOM 6 SG CYS A 11 -6.537 -4.970 1.038 1.00 0.00 S ATOM 0 HA CYS A 11 -4.186 -6.563 0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.569 -5.776 3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.441 -4.760 2.231 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.085 -3.914 1.562 1.00 0.00 H new ATOM 14 N ARG A 12 -2.070 -7.126 1.714 1.00 0.00 N ATOM 15 CA ARG A 12 -0.790 -7.517 2.370 1.00 0.00 C ATOM 16 C ARG A 12 0.393 -6.544 2.101 1.00 0.00 C ATOM 17 O ARG A 12 0.247 -5.327 2.195 1.00 0.00 O ATOM 18 CB ARG A 12 -0.522 -9.073 2.321 1.00 0.00 C ATOM 19 CG ARG A 12 -0.582 -9.825 0.965 1.00 0.00 C ATOM 20 CD ARG A 12 0.542 -9.512 -0.040 1.00 0.00 C ATOM 21 NE ARG A 12 0.386 -10.291 -1.294 1.00 0.00 N ATOM 22 CZ ARG A 12 1.154 -10.127 -2.391 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.155 -9.253 -2.475 1.00 0.00 N ATOM 24 NH2 ARG A 12 0.897 -10.877 -3.446 1.00 0.00 N ATOM 0 H ARG A 12 -1.956 -6.775 0.763 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.909 -7.356 3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.467 -9.246 2.745 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.242 -9.548 2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.571 -10.896 1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.537 -9.600 0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.539 -8.447 -0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.508 -9.738 0.412 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.350 -10.996 -1.329 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.380 -8.657 -1.678 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.697 -9.180 -3.336 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.136 -11.556 -3.416 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.459 -10.778 -4.291 1.00 0.00 H new ATOM 38 N ALA A 13 1.577 -7.110 1.877 1.00 0.00 N ATOM 39 CA ALA A 13 2.875 -6.419 1.807 1.00 0.00 C ATOM 40 C ALA A 13 3.089 -5.329 0.728 1.00 0.00 C ATOM 41 O ALA A 13 3.378 -4.170 1.045 1.00 0.00 O ATOM 42 CB ALA A 13 3.802 -7.610 1.476 1.00 0.00 C ATOM 0 H ALA A 13 1.668 -8.115 1.731 1.00 0.00 H new ATOM 0 HA ALA A 13 3.027 -5.850 2.724 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.830 -7.258 1.388 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.740 -8.352 2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.492 -8.062 0.534 1.00 0.00 H new ATOM 48 N LEU A 14 2.928 -5.741 -0.542 1.00 0.00 N ATOM 49 CA LEU A 14 3.063 -4.847 -1.711 1.00 0.00 C ATOM 50 C LEU A 14 1.904 -3.841 -1.838 1.00 0.00 C ATOM 51 O LEU A 14 2.147 -2.670 -2.118 1.00 0.00 O ATOM 52 CB LEU A 14 3.279 -5.708 -2.997 1.00 0.00 C ATOM 53 CG LEU A 14 4.087 -5.063 -4.155 1.00 0.00 C ATOM 54 CD1 LEU A 14 3.314 -4.013 -4.975 1.00 0.00 C ATOM 55 CD2 LEU A 14 5.408 -4.480 -3.629 1.00 0.00 C ATOM 0 H LEU A 14 2.700 -6.704 -0.789 1.00 0.00 H new ATOM 0 HA LEU A 14 3.943 -4.220 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.783 -6.630 -2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.299 -5.989 -3.384 1.00 0.00 H new ATOM 0 HG LEU A 14 4.292 -5.874 -4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.959 -3.618 -5.760 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.436 -4.477 -5.425 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.999 -3.200 -4.321 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.962 -4.032 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.196 -3.719 -2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.004 -5.275 -3.181 1.00 0.00 H new ATOM 67 N ILE A 15 0.691 -4.318 -1.523 1.00 0.00 N ATOM 68 CA ILE A 15 -0.498 -3.515 -1.204 1.00 0.00 C ATOM 69 C ILE A 15 -0.212 -2.397 -0.142 1.00 0.00 C ATOM 70 O ILE A 15 -0.544 -1.253 -0.410 1.00 0.00 O ATOM 71 CB ILE A 15 -1.625 -4.534 -0.800 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.968 -5.584 -1.924 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.922 -3.781 -0.396 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.219 -6.927 -1.794 1.00 0.00 C ATOM 0 H ILE A 15 0.504 -5.320 -1.482 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.828 -2.936 -2.066 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.224 -5.091 0.047 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.041 -5.777 -1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.738 -5.146 -2.895 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.691 -4.503 -0.120 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.715 -3.129 0.452 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.272 -3.182 -1.237 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.515 -7.589 -2.608 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.144 -6.750 -1.842 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.468 -7.391 -0.840 1.00 0.00 H new ATOM 86 N LYS A 16 0.387 -2.679 1.023 1.00 0.00 N ATOM 87 CA LYS A 16 0.738 -1.631 2.025 1.00 0.00 C ATOM 88 C LYS A 16 1.926 -0.677 1.697 1.00 0.00 C ATOM 89 O LYS A 16 1.875 0.473 2.130 1.00 0.00 O ATOM 90 CB LYS A 16 0.653 -2.191 3.464 1.00 0.00 C ATOM 91 CG LYS A 16 -0.768 -2.622 3.954 1.00 0.00 C ATOM 92 CD LYS A 16 -2.014 -1.868 3.392 1.00 0.00 C ATOM 93 CE LYS A 16 -3.288 -2.220 4.186 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.467 -1.478 3.710 1.00 0.00 N ATOM 0 H LYS A 16 0.645 -3.624 1.307 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.047 -0.879 1.945 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.316 -3.053 3.536 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.037 -1.435 4.149 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.890 -3.680 3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.786 -2.528 5.040 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.841 -0.793 3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.155 -2.126 2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.479 -3.290 4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.127 -2.003 5.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.327 -1.888 4.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.387 -0.480 3.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.521 -1.541 2.673 1.00 0.00 H new ATOM 108 N ARG A 17 2.967 -1.094 0.950 1.00 0.00 N ATOM 109 CA ARG A 17 3.928 -0.141 0.291 1.00 0.00 C ATOM 110 C ARG A 17 3.274 0.834 -0.762 1.00 0.00 C ATOM 111 O ARG A 17 3.412 2.062 -0.652 1.00 0.00 O ATOM 112 CB ARG A 17 5.116 -0.958 -0.308 1.00 0.00 C ATOM 113 CG ARG A 17 6.377 -1.090 0.571 1.00 0.00 C ATOM 114 CD ARG A 17 6.106 -1.816 1.891 1.00 0.00 C ATOM 115 NE ARG A 17 7.348 -2.053 2.667 1.00 0.00 N ATOM 116 CZ ARG A 17 7.395 -2.725 3.835 1.00 0.00 C ATOM 117 NH1 ARG A 17 6.330 -3.260 4.431 1.00 0.00 N ATOM 118 NH2 ARG A 17 8.568 -2.862 4.425 1.00 0.00 N ATOM 0 H ARG A 17 3.177 -2.077 0.779 1.00 0.00 H new ATOM 0 HA ARG A 17 4.295 0.536 1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.757 -1.960 -0.541 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.406 -0.496 -1.252 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.146 -1.628 0.017 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.773 -0.097 0.782 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.412 -1.228 2.491 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.621 -2.770 1.686 1.00 0.00 H new ATOM 0 HE ARG A 17 8.222 -1.684 2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.408 -3.173 4.003 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.436 -3.757 5.316 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.404 -2.465 3.996 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.638 -3.365 5.310 1.00 0.00 H new ATOM 132 N ILE A 18 2.516 0.295 -1.746 1.00 0.00 N ATOM 133 CA ILE A 18 1.662 1.125 -2.656 1.00 0.00 C ATOM 134 C ILE A 18 0.630 2.009 -1.888 1.00 0.00 C ATOM 135 O ILE A 18 0.596 3.195 -2.186 1.00 0.00 O ATOM 136 CB ILE A 18 1.046 0.364 -3.887 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.080 -0.793 -3.522 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.151 -0.109 -4.865 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.427 -0.430 -3.382 1.00 0.00 C ATOM 0 H ILE A 18 2.472 -0.706 -1.937 1.00 0.00 H new ATOM 0 HA ILE A 18 2.368 1.814 -3.119 1.00 0.00 H new ATOM 0 HB ILE A 18 0.420 1.101 -4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.174 -1.567 -4.284 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.413 -1.230 -2.581 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.694 -0.632 -5.705 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.705 0.754 -5.233 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.832 -0.783 -4.346 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.994 -1.325 -3.125 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.550 0.316 -2.597 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.793 -0.027 -4.326 1.00 0.00 H new ATOM 151 N GLN A 19 -0.134 1.510 -0.886 1.00 0.00 N ATOM 152 CA GLN A 19 -1.065 2.361 -0.077 1.00 0.00 C ATOM 153 C GLN A 19 -0.369 3.404 0.848 1.00 0.00 C ATOM 154 O GLN A 19 -0.851 4.530 0.971 1.00 0.00 O ATOM 155 CB GLN A 19 -2.113 1.576 0.761 1.00 0.00 C ATOM 156 CG GLN A 19 -3.096 0.714 -0.056 1.00 0.00 C ATOM 157 CD GLN A 19 -4.380 0.277 0.669 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.896 0.948 1.562 1.00 0.00 O ATOM 159 NE2 GLN A 19 -4.952 -0.845 0.264 1.00 0.00 N ATOM 0 H GLN A 19 -0.130 0.527 -0.613 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.590 2.899 -0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.584 0.930 1.461 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.686 2.288 1.355 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.379 1.271 -0.949 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.571 -0.180 -0.391 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.521 -1.399 -0.477 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.824 -1.156 0.692 1.00 0.00 H new ATOM 168 N ALA A 20 0.804 3.078 1.413 1.00 0.00 N ATOM 169 CA ALA A 20 1.741 4.101 1.982 1.00 0.00 C ATOM 170 C ALA A 20 2.008 5.337 1.044 1.00 0.00 C ATOM 171 O ALA A 20 1.919 6.474 1.516 1.00 0.00 O ATOM 172 CB ALA A 20 3.059 3.410 2.400 1.00 0.00 C ATOM 0 H ALA A 20 1.140 2.118 1.495 1.00 0.00 H new ATOM 0 HA ALA A 20 1.248 4.528 2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.743 4.151 2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.849 2.650 3.152 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.516 2.941 1.529 1.00 0.00 H new ATOM 178 N MET A 21 2.223 5.118 -0.273 1.00 0.00 N ATOM 179 CA MET A 21 2.104 6.200 -1.305 1.00 0.00 C ATOM 180 C MET A 21 0.648 6.721 -1.692 1.00 0.00 C ATOM 181 O MET A 21 0.443 7.932 -1.797 1.00 0.00 O ATOM 182 CB MET A 21 2.843 5.756 -2.606 1.00 0.00 C ATOM 183 CG MET A 21 4.333 5.389 -2.477 1.00 0.00 C ATOM 184 SD MET A 21 5.290 6.836 -1.979 1.00 0.00 S ATOM 185 CE MET A 21 6.933 6.108 -1.829 1.00 0.00 C ATOM 0 H MET A 21 2.480 4.208 -0.656 1.00 0.00 H new ATOM 0 HA MET A 21 2.560 7.059 -0.814 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.317 4.894 -3.016 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.755 6.560 -3.336 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.457 4.592 -1.744 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.705 5.008 -3.428 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.645 6.876 -1.526 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.913 5.316 -1.080 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.235 5.691 -2.790 1.00 0.00 H new ATOM 195 N ILE A 22 -0.311 5.807 -1.965 1.00 0.00 N ATOM 196 CA ILE A 22 -1.666 6.102 -2.559 1.00 0.00 C ATOM 197 C ILE A 22 -2.771 6.768 -1.646 1.00 0.00 C ATOM 198 O ILE A 22 -3.052 7.949 -1.882 1.00 0.00 O ATOM 199 CB ILE A 22 -1.935 4.875 -3.547 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.017 4.947 -4.828 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.367 4.540 -4.041 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.409 3.610 -5.256 1.00 0.00 C ATOM 0 H ILE A 22 -0.175 4.813 -1.779 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.718 7.014 -3.153 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.701 4.067 -2.854 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.603 5.346 -5.656 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.209 5.654 -4.640 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.331 3.674 -4.701 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.004 4.318 -3.185 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.773 5.393 -4.584 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.206 3.757 -6.144 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.208 3.216 -4.449 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.207 2.903 -5.481 1.00 0.00 H new ATOM 214 N PRO A 23 -3.297 6.164 -0.544 1.00 0.00 N ATOM 215 CA PRO A 23 -4.268 6.832 0.385 1.00 0.00 C ATOM 216 C PRO A 23 -3.964 6.807 1.926 1.00 0.00 C ATOM 217 O PRO A 23 -4.782 7.307 2.704 1.00 0.00 O ATOM 218 CB PRO A 23 -5.561 6.077 0.023 1.00 0.00 C ATOM 219 CG PRO A 23 -5.131 4.662 -0.389 1.00 0.00 C ATOM 220 CD PRO A 23 -3.613 4.740 -0.556 1.00 0.00 C ATOM 0 HA PRO A 23 -4.269 7.912 0.241 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.243 6.044 0.872 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.088 6.576 -0.790 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.407 3.930 0.370 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.615 4.357 -1.317 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.101 4.217 0.252 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.296 4.275 -1.489 1.00 0.00 H new ATOM 228 N LYS A 24 -2.804 6.257 2.344 1.00 0.00 N ATOM 229 CA LYS A 24 -2.343 6.150 3.757 1.00 0.00 C ATOM 230 C LYS A 24 -3.385 5.622 4.801 1.00 0.00 C ATOM 231 O LYS A 24 -3.674 6.271 5.811 1.00 0.00 O ATOM 232 CB LYS A 24 -1.448 7.356 4.183 1.00 0.00 C ATOM 233 CG LYS A 24 -2.025 8.796 4.104 1.00 0.00 C ATOM 234 CD LYS A 24 -1.342 9.754 3.090 1.00 0.00 C ATOM 235 CE LYS A 24 -1.595 9.513 1.583 1.00 0.00 C ATOM 236 NZ LYS A 24 -0.798 8.410 1.006 1.00 0.00 N ATOM 0 H LYS A 24 -2.133 5.859 1.687 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.667 5.295 3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.136 7.184 5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.548 7.329 3.568 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.083 8.728 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.962 9.245 5.095 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.659 10.770 3.324 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.266 9.709 3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.653 9.299 1.433 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.374 10.430 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.355 8.728 0.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.059 8.126 1.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.419 7.599 0.810 1.00 0.00 H new ATOM 250 N GLY A 25 -3.906 4.412 4.523 1.00 0.00 N ATOM 251 CA GLY A 25 -4.835 3.710 5.426 1.00 0.00 C ATOM 252 C GLY A 25 -4.994 2.258 4.968 1.00 0.00 C ATOM 253 O GLY A 25 -5.975 1.951 4.254 1.00 0.00 O ATOM 254 OXT GLY A 25 -4.140 1.413 5.319 1.00 0.00 O ATOM 0 H GLY A 25 -3.695 3.896 3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.458 3.741 6.448 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.804 4.210 5.428 1.00 0.00 H new TER 258 GLY A 25