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 11 CYS SG : rot 32:sc= 0.255 USER MOD Set 1.2: A 16 LYS NZ :NH3+ -124:sc= 0.0998 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.057) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -117:sc= -0.081 (180deg=-0.155) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 11 -5.858 -7.904 0.387 1.00 0.00 N ATOM 2 CA CYS A 11 -4.967 -6.752 0.641 1.00 0.00 C ATOM 3 C CYS A 11 -3.870 -7.132 1.669 1.00 0.00 C ATOM 4 O CYS A 11 -4.182 -7.532 2.797 1.00 0.00 O ATOM 5 CB CYS A 11 -5.800 -5.533 1.088 1.00 0.00 C ATOM 6 SG CYS A 11 -6.742 -5.873 2.616 1.00 0.00 S ATOM 0 HA CYS A 11 -4.454 -6.476 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.139 -4.682 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.489 -5.253 0.292 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.072 -6.699 3.364 1.00 0.00 H new ATOM 14 N ARG A 12 -2.583 -7.017 1.268 1.00 0.00 N ATOM 15 CA ARG A 12 -1.435 -7.482 2.095 1.00 0.00 C ATOM 16 C ARG A 12 -0.199 -6.537 2.169 1.00 0.00 C ATOM 17 O ARG A 12 -0.322 -5.344 2.451 1.00 0.00 O ATOM 18 CB ARG A 12 -1.230 -9.047 2.050 1.00 0.00 C ATOM 19 CG ARG A 12 -1.089 -9.774 0.687 1.00 0.00 C ATOM 20 CD ARG A 12 0.251 -9.572 -0.042 1.00 0.00 C ATOM 21 NE ARG A 12 0.304 -10.328 -1.317 1.00 0.00 N ATOM 22 CZ ARG A 12 1.387 -10.388 -2.119 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.552 -9.804 -1.842 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.289 -11.069 -3.245 1.00 0.00 N ATOM 0 H ARG A 12 -2.309 -6.606 0.376 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.731 -7.342 3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.336 -9.273 2.632 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.073 -9.499 2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.236 -10.842 0.849 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.892 -9.437 0.032 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.399 -8.511 -0.242 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.068 -9.892 0.604 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.532 -10.835 -1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.663 -9.272 -0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.333 -9.889 -2.493 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.412 -11.531 -3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.090 -11.134 -3.873 1.00 0.00 H new ATOM 38 N ALA A 13 0.980 -7.125 1.993 1.00 0.00 N ATOM 39 CA ALA A 13 2.299 -6.513 2.227 1.00 0.00 C ATOM 40 C ALA A 13 2.827 -5.359 1.327 1.00 0.00 C ATOM 41 O ALA A 13 3.000 -4.227 1.799 1.00 0.00 O ATOM 42 CB ALA A 13 3.154 -7.789 2.026 1.00 0.00 C ATOM 0 H ALA A 13 1.054 -8.089 1.667 1.00 0.00 H new ATOM 0 HA ALA A 13 2.304 -5.971 3.172 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.208 -7.546 2.161 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.859 -8.543 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.997 -8.177 1.020 1.00 0.00 H new ATOM 48 N LEU A 14 3.006 -5.635 0.022 1.00 0.00 N ATOM 49 CA LEU A 14 3.281 -4.597 -0.997 1.00 0.00 C ATOM 50 C LEU A 14 2.049 -3.711 -1.307 1.00 0.00 C ATOM 51 O LEU A 14 2.231 -2.549 -1.652 1.00 0.00 O ATOM 52 CB LEU A 14 4.030 -5.177 -2.225 1.00 0.00 C ATOM 53 CG LEU A 14 3.267 -5.282 -3.577 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.212 -5.070 -4.759 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.464 -6.587 -3.624 1.00 0.00 C ATOM 0 H LEU A 14 2.965 -6.581 -0.358 1.00 0.00 H new ATOM 0 HA LEU A 14 3.986 -3.885 -0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.917 -4.566 -2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.376 -6.176 -1.961 1.00 0.00 H new ATOM 0 HG LEU A 14 2.537 -4.477 -3.658 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.652 -5.149 -5.691 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.665 -4.081 -4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.994 -5.829 -4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.933 -6.653 -4.573 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.142 -7.435 -3.528 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.746 -6.602 -2.804 1.00 0.00 H new ATOM 67 N ILE A 15 0.823 -4.273 -1.219 1.00 0.00 N ATOM 68 CA ILE A 15 -0.441 -3.506 -1.142 1.00 0.00 C ATOM 69 C ILE A 15 -0.371 -2.370 -0.059 1.00 0.00 C ATOM 70 O ILE A 15 -0.694 -1.238 -0.381 1.00 0.00 O ATOM 71 CB ILE A 15 -1.639 -4.501 -0.970 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.782 -5.514 -2.164 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.978 -3.727 -0.798 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.103 -6.874 -1.935 1.00 0.00 C ATOM 0 H ILE A 15 0.681 -5.283 -1.199 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.608 -2.969 -2.076 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.418 -5.079 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.842 -5.680 -2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.362 -5.059 -3.061 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.796 -4.437 -0.680 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.920 -3.091 0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.157 -3.110 -1.678 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.253 -7.507 -2.809 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.035 -6.725 -1.774 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.538 -7.355 -1.059 1.00 0.00 H new ATOM 86 N LYS A 16 0.085 -2.640 1.171 1.00 0.00 N ATOM 87 CA LYS A 16 0.339 -1.593 2.199 1.00 0.00 C ATOM 88 C LYS A 16 1.573 -0.672 1.949 1.00 0.00 C ATOM 89 O LYS A 16 1.509 0.484 2.363 1.00 0.00 O ATOM 90 CB LYS A 16 0.170 -2.219 3.605 1.00 0.00 C ATOM 91 CG LYS A 16 -1.301 -2.393 4.104 1.00 0.00 C ATOM 92 CD LYS A 16 -2.447 -2.610 3.060 1.00 0.00 C ATOM 93 CE LYS A 16 -3.830 -2.896 3.677 1.00 0.00 C ATOM 94 NZ LYS A 16 -3.920 -4.233 4.298 1.00 0.00 N ATOM 0 H LYS A 16 0.292 -3.586 1.492 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.425 -0.820 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.651 -3.197 3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.706 -1.599 4.324 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.316 -3.242 4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.555 -1.509 4.689 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.521 -1.723 2.431 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.175 -3.441 2.409 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.051 -2.137 4.428 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.592 -2.809 2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.713 -4.759 3.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.034 -4.752 4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.077 -4.131 5.321 1.00 0.00 H new ATOM 108 N ARG A 17 2.665 -1.118 1.286 1.00 0.00 N ATOM 109 CA ARG A 17 3.674 -0.187 0.676 1.00 0.00 C ATOM 110 C ARG A 17 3.108 0.785 -0.448 1.00 0.00 C ATOM 111 O ARG A 17 3.242 2.011 -0.340 1.00 0.00 O ATOM 112 CB ARG A 17 4.868 -1.030 0.147 1.00 0.00 C ATOM 113 CG ARG A 17 6.243 -0.342 0.197 1.00 0.00 C ATOM 114 CD ARG A 17 6.928 -0.606 1.541 1.00 0.00 C ATOM 115 NE ARG A 17 8.212 0.129 1.658 1.00 0.00 N ATOM 116 CZ ARG A 17 9.001 0.114 2.752 1.00 0.00 C ATOM 117 NH1 ARG A 17 8.722 -0.569 3.861 1.00 0.00 N ATOM 118 NH2 ARG A 17 10.116 0.818 2.723 1.00 0.00 N ATOM 0 H ARG A 17 2.879 -2.106 1.154 1.00 0.00 H new ATOM 0 HA ARG A 17 3.994 0.492 1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.922 -1.952 0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.661 -1.313 -0.885 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.870 -0.710 -0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.125 0.731 0.047 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.264 -0.309 2.352 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.109 -1.675 1.653 1.00 0.00 H new ATOM 0 HE ARG A 17 8.518 0.682 0.858 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.868 -1.124 3.917 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.363 -0.537 4.654 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.360 1.353 1.889 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.734 0.828 3.534 1.00 0.00 H new ATOM 132 N ILE A 18 2.433 0.252 -1.501 1.00 0.00 N ATOM 133 CA ILE A 18 1.638 1.083 -2.468 1.00 0.00 C ATOM 134 C ILE A 18 0.574 1.995 -1.775 1.00 0.00 C ATOM 135 O ILE A 18 0.540 3.166 -2.125 1.00 0.00 O ATOM 136 CB ILE A 18 1.094 0.328 -3.743 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.031 -0.768 -3.474 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.255 -0.247 -4.596 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.454 -0.328 -3.355 1.00 0.00 C ATOM 0 H ILE A 18 2.419 -0.747 -1.708 1.00 0.00 H new ATOM 0 HA ILE A 18 2.385 1.757 -2.888 1.00 0.00 H new ATOM 0 HB ILE A 18 0.567 1.103 -4.300 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.099 -1.503 -4.276 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.303 -1.278 -2.550 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.847 -0.761 -5.466 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.902 0.566 -4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.833 -0.951 -3.997 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.078 -1.201 -3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.560 0.378 -2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.768 0.149 -4.283 1.00 0.00 H new ATOM 151 N GLN A 19 -0.216 1.533 -0.776 1.00 0.00 N ATOM 152 CA GLN A 19 -1.162 2.409 -0.014 1.00 0.00 C ATOM 153 C GLN A 19 -0.481 3.454 0.922 1.00 0.00 C ATOM 154 O GLN A 19 -0.946 4.588 1.023 1.00 0.00 O ATOM 155 CB GLN A 19 -2.239 1.641 0.799 1.00 0.00 C ATOM 156 CG GLN A 19 -3.217 0.786 -0.029 1.00 0.00 C ATOM 157 CD GLN A 19 -4.501 0.369 0.711 1.00 0.00 C ATOM 158 OE1 GLN A 19 -5.191 1.186 1.321 1.00 0.00 O ATOM 159 NE2 GLN A 19 -4.874 -0.897 0.642 1.00 0.00 N ATOM 0 H GLN A 19 -0.223 0.559 -0.473 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.655 2.948 -0.823 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.734 0.992 1.514 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.816 2.364 1.376 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.495 1.343 -0.924 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.699 -0.113 -0.362 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.300 -1.571 0.136 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.736 -1.200 1.095 1.00 0.00 H new ATOM 168 N ALA A 20 0.665 3.113 1.528 1.00 0.00 N ATOM 169 CA ALA A 20 1.609 4.123 2.107 1.00 0.00 C ATOM 170 C ALA A 20 1.938 5.335 1.157 1.00 0.00 C ATOM 171 O ALA A 20 1.888 6.481 1.611 1.00 0.00 O ATOM 172 CB ALA A 20 2.894 3.401 2.575 1.00 0.00 C ATOM 0 H ALA A 20 0.975 2.148 1.638 1.00 0.00 H new ATOM 0 HA ALA A 20 1.102 4.582 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.587 4.129 2.998 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.639 2.660 3.332 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.363 2.905 1.725 1.00 0.00 H new ATOM 178 N MET A 21 2.168 5.085 -0.152 1.00 0.00 N ATOM 179 CA MET A 21 2.098 6.147 -1.208 1.00 0.00 C ATOM 180 C MET A 21 0.661 6.694 -1.624 1.00 0.00 C ATOM 181 O MET A 21 0.499 7.905 -1.791 1.00 0.00 O ATOM 182 CB MET A 21 2.845 5.660 -2.489 1.00 0.00 C ATOM 183 CG MET A 21 4.314 5.227 -2.325 1.00 0.00 C ATOM 184 SD MET A 21 5.325 6.631 -1.811 1.00 0.00 S ATOM 185 CE MET A 21 6.923 5.824 -1.598 1.00 0.00 C ATOM 0 H MET A 21 2.404 4.161 -0.513 1.00 0.00 H new ATOM 0 HA MET A 21 2.575 7.003 -0.731 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.289 4.820 -2.905 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.809 6.462 -3.226 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.385 4.429 -1.586 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.689 4.825 -3.266 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.662 6.559 -1.280 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.839 5.044 -0.842 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.236 5.381 -2.543 1.00 0.00 H new ATOM 195 N ILE A 22 -0.324 5.802 -1.875 1.00 0.00 N ATOM 196 CA ILE A 22 -1.664 6.122 -2.488 1.00 0.00 C ATOM 197 C ILE A 22 -2.762 6.821 -1.586 1.00 0.00 C ATOM 198 O ILE A 22 -3.007 8.010 -1.825 1.00 0.00 O ATOM 199 CB ILE A 22 -1.950 4.901 -3.475 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.012 4.943 -4.744 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.385 4.616 -3.990 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.441 3.588 -5.171 1.00 0.00 C ATOM 0 H ILE A 22 -0.221 4.811 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.691 7.028 -3.093 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.746 4.086 -2.781 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.573 5.363 -5.579 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.184 5.622 -4.543 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.370 3.747 -4.647 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.043 4.419 -3.144 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.752 5.481 -4.542 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.190 3.720 -6.050 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.153 3.171 -4.358 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.258 2.908 -5.410 1.00 0.00 H new ATOM 214 N PRO A 23 -3.317 6.233 -0.489 1.00 0.00 N ATOM 215 CA PRO A 23 -4.274 6.928 0.436 1.00 0.00 C ATOM 216 C PRO A 23 -3.965 6.878 1.983 1.00 0.00 C ATOM 217 O PRO A 23 -4.846 7.171 2.796 1.00 0.00 O ATOM 218 CB PRO A 23 -5.585 6.210 0.057 1.00 0.00 C ATOM 219 CG PRO A 23 -5.194 4.784 -0.353 1.00 0.00 C ATOM 220 CD PRO A 23 -3.673 4.818 -0.501 1.00 0.00 C ATOM 0 HA PRO A 23 -4.255 8.010 0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.278 6.196 0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.088 6.725 -0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.501 4.059 0.400 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.675 4.496 -1.288 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.186 4.283 0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.357 4.341 -1.429 1.00 0.00 H new ATOM 228 N LYS A 24 -2.715 6.544 2.369 1.00 0.00 N ATOM 229 CA LYS A 24 -2.253 6.401 3.777 1.00 0.00 C ATOM 230 C LYS A 24 -3.013 5.289 4.579 1.00 0.00 C ATOM 231 O LYS A 24 -3.636 5.554 5.613 1.00 0.00 O ATOM 232 CB LYS A 24 -2.074 7.776 4.504 1.00 0.00 C ATOM 233 CG LYS A 24 -0.819 8.605 4.103 1.00 0.00 C ATOM 234 CD LYS A 24 -0.995 9.794 3.121 1.00 0.00 C ATOM 235 CE LYS A 24 -1.429 9.522 1.664 1.00 0.00 C ATOM 236 NZ LYS A 24 -0.595 8.528 0.957 1.00 0.00 N ATOM 0 H LYS A 24 -1.973 6.360 1.694 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.238 6.006 3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.960 8.382 4.315 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.036 7.594 5.578 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.374 8.995 5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.095 7.918 3.664 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.728 10.472 3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.046 10.330 3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.463 9.178 1.664 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.405 10.460 1.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.122 8.983 0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.121 8.149 1.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.196 7.752 0.614 1.00 0.00 H new ATOM 250 N GLY A 25 -2.908 4.038 4.086 1.00 0.00 N ATOM 251 CA GLY A 25 -3.430 2.853 4.800 1.00 0.00 C ATOM 252 C GLY A 25 -2.775 1.555 4.310 1.00 0.00 C ATOM 253 O GLY A 25 -3.507 0.647 3.859 1.00 0.00 O ATOM 254 OXT GLY A 25 -1.531 1.424 4.385 1.00 0.00 O ATOM 0 H GLY A 25 -2.465 3.821 3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.254 2.967 5.870 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.509 2.791 4.659 1.00 0.00 H new TER 258 GLY A 25