USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 136 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 1 ARG N :NH3+ -104:sc= 0.0608 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 16.720 -1.737 -8.218 1.00 0.00 N ATOM 2 CA ARG A 1 17.363 -0.968 -7.114 1.00 0.00 C ATOM 3 C ARG A 1 16.648 -1.276 -5.802 1.00 0.00 C ATOM 4 O ARG A 1 15.478 -1.657 -5.797 1.00 0.00 O ATOM 5 CB ARG A 1 17.275 0.531 -7.423 1.00 0.00 C ATOM 6 CG ARG A 1 18.326 1.284 -6.604 1.00 0.00 C ATOM 7 CD ARG A 1 18.001 2.778 -6.606 1.00 0.00 C ATOM 8 NE ARG A 1 17.585 3.203 -7.939 1.00 0.00 N ATOM 9 CZ ARG A 1 16.895 4.326 -8.117 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.576 5.065 -7.090 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.534 4.688 -9.319 1.00 0.00 N ATOM 0 H1 ARG A 1 17.321 -2.546 -8.474 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.790 -2.082 -7.905 1.00 0.00 H new ATOM 0 H3 ARG A 1 16.599 -1.120 -9.046 1.00 0.00 H new ATOM 0 HA ARG A 1 18.411 -1.253 -7.024 1.00 0.00 H new ATOM 0 HB2 ARG A 1 17.436 0.704 -8.487 1.00 0.00 H new ATOM 0 HB3 ARG A 1 16.278 0.904 -7.186 1.00 0.00 H new ATOM 0 HG2 ARG A 1 18.344 0.907 -5.582 1.00 0.00 H new ATOM 0 HG3 ARG A 1 19.318 1.116 -7.024 1.00 0.00 H new ATOM 0 HD2 ARG A 1 17.209 2.986 -5.887 1.00 0.00 H new ATOM 0 HD3 ARG A 1 18.875 3.348 -6.291 1.00 0.00 H new ATOM 0 HE ARG A 1 17.827 2.630 -8.747 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.856 4.781 -6.151 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.047 5.926 -7.226 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.781 4.109 -10.122 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.005 5.549 -9.455 1.00 0.00 H new ATOM 27 N GLY A 2 17.359 -1.111 -4.692 1.00 0.00 N ATOM 28 CA GLY A 2 16.778 -1.378 -3.380 1.00 0.00 C ATOM 29 C GLY A 2 17.713 -0.925 -2.264 1.00 0.00 C ATOM 30 O GLY A 2 18.483 0.020 -2.430 1.00 0.00 O ATOM 0 H GLY A 2 18.329 -0.797 -4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 2 15.822 -0.862 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.575 -2.444 -3.279 1.00 0.00 H new ATOM 34 N GLY A 3 17.634 -1.603 -1.123 1.00 0.00 N ATOM 35 CA GLY A 3 18.474 -1.264 0.019 1.00 0.00 C ATOM 36 C GLY A 3 17.834 -1.737 1.321 1.00 0.00 C ATOM 37 O GLY A 3 18.455 -2.454 2.106 1.00 0.00 O ATOM 0 H GLY A 3 17.000 -2.386 -0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 3 19.456 -1.723 -0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 3 18.629 -0.186 0.055 1.00 0.00 H new ATOM 41 N ARG A 4 16.586 -1.333 1.539 1.00 0.00 N ATOM 42 CA ARG A 4 15.865 -1.722 2.745 1.00 0.00 C ATOM 43 C ARG A 4 14.374 -1.427 2.595 1.00 0.00 C ATOM 44 O ARG A 4 13.932 -0.298 2.800 1.00 0.00 O ATOM 45 CB ARG A 4 16.423 -0.969 3.958 1.00 0.00 C ATOM 46 CG ARG A 4 16.837 0.446 3.542 1.00 0.00 C ATOM 47 CD ARG A 4 17.104 1.296 4.788 1.00 0.00 C ATOM 48 NE ARG A 4 15.868 1.926 5.246 1.00 0.00 N ATOM 49 CZ ARG A 4 15.497 3.126 4.803 1.00 0.00 C ATOM 50 NH1 ARG A 4 16.244 3.767 3.948 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.384 3.660 5.224 1.00 0.00 N ATOM 0 H ARG A 4 16.056 -0.740 0.900 1.00 0.00 H new ATOM 0 HA ARG A 4 15.998 -2.793 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.671 -0.921 4.746 1.00 0.00 H new ATOM 0 HB3 ARG A 4 17.280 -1.504 4.367 1.00 0.00 H new ATOM 0 HG2 ARG A 4 17.731 0.405 2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 4 16.051 0.903 2.941 1.00 0.00 H new ATOM 0 HD2 ARG A 4 17.518 0.672 5.580 1.00 0.00 H new ATOM 0 HD3 ARG A 4 17.848 2.060 4.563 1.00 0.00 H new ATOM 0 HE ARG A 4 15.277 1.437 5.919 1.00 0.00 H new ATOM 0 HH11 ARG A 4 17.114 3.350 3.617 1.00 0.00 H new ATOM 0 HH12 ARG A 4 15.958 4.686 3.610 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.798 3.159 5.892 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.099 4.579 4.885 1.00 0.00 H new ATOM 65 N LEU A 5 13.610 -2.453 2.235 1.00 0.00 N ATOM 66 CA LEU A 5 12.170 -2.301 2.059 1.00 0.00 C ATOM 67 C LEU A 5 11.487 -3.655 2.177 1.00 0.00 C ATOM 68 O LEU A 5 12.093 -4.689 1.905 1.00 0.00 O ATOM 69 CB LEU A 5 11.861 -1.673 0.694 1.00 0.00 C ATOM 70 CG LEU A 5 12.760 -2.288 -0.391 1.00 0.00 C ATOM 71 CD1 LEU A 5 12.314 -3.725 -0.705 1.00 0.00 C ATOM 72 CD2 LEU A 5 12.667 -1.435 -1.658 1.00 0.00 C ATOM 0 H LEU A 5 13.962 -3.394 2.060 1.00 0.00 H new ATOM 0 HA LEU A 5 11.790 -1.641 2.839 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.813 -1.833 0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.018 -0.595 0.738 1.00 0.00 H new ATOM 0 HG LEU A 5 13.789 -2.313 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.960 -4.147 -1.475 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.381 -4.332 0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.284 -3.717 -1.061 1.00 0.00 H new ATOM 0 HD21 LEU A 5 13.302 -1.864 -2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.634 -1.412 -2.006 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.998 -0.420 -1.438 1.00 0.00 H new ATOM 84 N CYS A 6 10.225 -3.653 2.594 1.00 0.00 N ATOM 85 CA CYS A 6 9.493 -4.905 2.748 1.00 0.00 C ATOM 86 C CYS A 6 8.065 -4.784 2.237 1.00 0.00 C ATOM 87 O CYS A 6 7.282 -3.967 2.726 1.00 0.00 O ATOM 88 CB CYS A 6 9.478 -5.328 4.219 1.00 0.00 C ATOM 89 SG CYS A 6 11.174 -5.616 4.782 1.00 0.00 S ATOM 0 H CYS A 6 9.695 -2.814 2.828 1.00 0.00 H new ATOM 0 HA CYS A 6 10.004 -5.662 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.009 -4.554 4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.884 -6.234 4.342 1.00 0.00 H new ATOM 94 N TYR A 7 7.731 -5.620 1.261 1.00 0.00 N ATOM 95 CA TYR A 7 6.393 -5.625 0.691 1.00 0.00 C ATOM 96 C TYR A 7 5.458 -6.437 1.582 1.00 0.00 C ATOM 97 O TYR A 7 5.842 -7.493 2.089 1.00 0.00 O ATOM 98 CB TYR A 7 6.425 -6.237 -0.708 1.00 0.00 C ATOM 99 CG TYR A 7 7.065 -5.255 -1.654 1.00 0.00 C ATOM 100 CD1 TYR A 7 8.448 -5.072 -1.637 1.00 0.00 C ATOM 101 CD2 TYR A 7 6.269 -4.521 -2.540 1.00 0.00 C ATOM 102 CE1 TYR A 7 9.043 -4.155 -2.507 1.00 0.00 C ATOM 103 CE2 TYR A 7 6.860 -3.604 -3.410 1.00 0.00 C ATOM 104 CZ TYR A 7 8.250 -3.418 -3.395 1.00 0.00 C ATOM 105 OH TYR A 7 8.834 -2.511 -4.255 1.00 0.00 O ATOM 0 H TYR A 7 8.369 -6.302 0.850 1.00 0.00 H new ATOM 0 HA TYR A 7 6.031 -4.599 0.625 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.986 -7.172 -0.698 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.414 -6.475 -1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.059 -5.640 -0.951 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.199 -4.664 -2.551 1.00 0.00 H new ATOM 0 HE1 TYR A 7 10.114 -4.015 -2.495 1.00 0.00 H new ATOM 0 HE2 TYR A 7 6.247 -3.037 -4.095 1.00 0.00 H new ATOM 0 HH TYR A 7 8.141 -2.087 -4.803 1.00 0.00 H new ATOM 115 N CYS A 8 4.239 -5.941 1.769 1.00 0.00 N ATOM 116 CA CYS A 8 3.264 -6.633 2.606 1.00 0.00 C ATOM 117 C CYS A 8 1.845 -6.352 2.118 1.00 0.00 C ATOM 118 O CYS A 8 1.343 -5.235 2.244 1.00 0.00 O ATOM 119 CB CYS A 8 3.417 -6.178 4.064 1.00 0.00 C ATOM 120 SG CYS A 8 3.608 -7.622 5.141 1.00 0.00 S ATOM 0 H CYS A 8 3.904 -5.070 1.357 1.00 0.00 H new ATOM 0 HA CYS A 8 3.446 -7.706 2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.283 -5.523 4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.544 -5.599 4.367 1.00 0.00 H new ATOM 125 N ARG A 9 1.205 -7.376 1.562 1.00 0.00 N ATOM 126 CA ARG A 9 -0.160 -7.235 1.061 1.00 0.00 C ATOM 127 C ARG A 9 -0.911 -8.556 1.193 1.00 0.00 C ATOM 128 O ARG A 9 -0.306 -9.630 1.184 1.00 0.00 O ATOM 129 CB ARG A 9 -0.127 -6.792 -0.413 1.00 0.00 C ATOM 130 CG ARG A 9 -0.945 -5.505 -0.598 1.00 0.00 C ATOM 131 CD ARG A 9 -0.225 -4.319 0.057 1.00 0.00 C ATOM 132 NE ARG A 9 1.221 -4.451 -0.087 1.00 0.00 N ATOM 133 CZ ARG A 9 1.839 -4.073 -1.202 1.00 0.00 C ATOM 134 NH1 ARG A 9 1.152 -3.581 -2.195 1.00 0.00 N ATOM 135 NH2 ARG A 9 3.134 -4.196 -1.305 1.00 0.00 N ATOM 0 H ARG A 9 1.605 -8.307 1.447 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.679 -6.480 1.652 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.903 -6.625 -0.727 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.530 -7.582 -1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.092 -5.309 -1.660 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.934 -5.628 -0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.558 -3.387 -0.401 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.487 -4.266 1.114 1.00 0.00 H new ATOM 0 HE ARG A 9 1.767 -4.840 0.681 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.139 -3.486 -2.117 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.627 -3.291 -3.050 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.673 -4.582 -0.530 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.607 -3.906 -2.161 1.00 0.00 H new ATOM 149 N ARG A 10 -2.232 -8.471 1.317 1.00 0.00 N ATOM 150 CA ARG A 10 -3.056 -9.667 1.453 1.00 0.00 C ATOM 151 C ARG A 10 -2.397 -10.675 2.393 1.00 0.00 C ATOM 152 O ARG A 10 -2.074 -10.350 3.538 1.00 0.00 O ATOM 153 CB ARG A 10 -3.272 -10.312 0.084 1.00 0.00 C ATOM 154 CG ARG A 10 -4.037 -9.346 -0.823 1.00 0.00 C ATOM 155 CD ARG A 10 -4.091 -9.914 -2.242 1.00 0.00 C ATOM 156 NE ARG A 10 -2.800 -9.748 -2.900 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.560 -10.294 -4.088 1.00 0.00 C ATOM 158 NH1 ARG A 10 -3.487 -10.995 -4.683 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.398 -10.130 -4.658 1.00 0.00 N ATOM 0 H ARG A 10 -2.752 -7.593 1.326 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.018 -9.372 1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.312 -10.566 -0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.829 -11.243 0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.047 -9.195 -0.442 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.549 -8.371 -0.828 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.357 -10.970 -2.209 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.867 -9.407 -2.815 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.069 -9.204 -2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.395 -11.123 -4.236 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.303 -11.414 -5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.674 -9.583 -4.192 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.213 -10.549 -5.570 1.00 0.00 H new ATOM 173 N ARG A 11 -2.201 -11.895 1.903 1.00 0.00 N ATOM 174 CA ARG A 11 -1.581 -12.947 2.704 1.00 0.00 C ATOM 175 C ARG A 11 -0.174 -13.252 2.195 1.00 0.00 C ATOM 176 O ARG A 11 0.177 -14.410 1.975 1.00 0.00 O ATOM 177 CB ARG A 11 -2.437 -14.217 2.640 1.00 0.00 C ATOM 178 CG ARG A 11 -2.564 -14.690 1.180 1.00 0.00 C ATOM 179 CD ARG A 11 -4.039 -14.893 0.819 1.00 0.00 C ATOM 180 NE ARG A 11 -4.730 -15.600 1.892 1.00 0.00 N ATOM 181 CZ ARG A 11 -6.035 -15.841 1.825 1.00 0.00 C ATOM 182 NH1 ARG A 11 -6.719 -15.450 0.783 1.00 0.00 N ATOM 183 NH2 ARG A 11 -6.633 -16.471 2.798 1.00 0.00 N ATOM 0 H ARG A 11 -2.461 -12.180 0.959 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.512 -12.603 3.736 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.986 -15.001 3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.426 -14.021 3.055 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.116 -13.955 0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.016 -15.622 1.043 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.514 -13.928 0.645 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.119 -15.459 -0.109 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.203 -15.914 2.707 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.251 -14.960 0.021 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.721 -15.635 0.732 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.099 -16.779 3.611 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.635 -16.656 2.746 1.00 0.00 H new ATOM 197 N PHE A 12 0.625 -12.204 2.016 1.00 0.00 N ATOM 198 CA PHE A 12 1.994 -12.372 1.537 1.00 0.00 C ATOM 199 C PHE A 12 2.864 -11.197 1.972 1.00 0.00 C ATOM 200 O PHE A 12 2.395 -10.061 2.056 1.00 0.00 O ATOM 201 CB PHE A 12 2.005 -12.481 0.010 1.00 0.00 C ATOM 202 CG PHE A 12 3.432 -12.578 -0.477 1.00 0.00 C ATOM 203 CD1 PHE A 12 4.165 -13.755 -0.273 1.00 0.00 C ATOM 204 CD2 PHE A 12 4.024 -11.493 -1.136 1.00 0.00 C ATOM 205 CE1 PHE A 12 5.486 -13.845 -0.724 1.00 0.00 C ATOM 206 CE2 PHE A 12 5.347 -11.584 -1.586 1.00 0.00 C ATOM 207 CZ PHE A 12 6.078 -12.760 -1.381 1.00 0.00 C ATOM 0 H PHE A 12 0.352 -11.237 2.193 1.00 0.00 H new ATOM 0 HA PHE A 12 2.399 -13.287 1.969 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.441 -13.358 -0.307 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.517 -11.612 -0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.709 -14.593 0.233 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.460 -10.586 -1.297 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.050 -14.752 -0.565 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.804 -10.746 -2.092 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.098 -12.830 -1.729 1.00 0.00 H new ATOM 217 N CYS A 13 4.134 -11.479 2.245 1.00 0.00 N ATOM 218 CA CYS A 13 5.066 -10.440 2.671 1.00 0.00 C ATOM 219 C CYS A 13 6.503 -10.864 2.374 1.00 0.00 C ATOM 220 O CYS A 13 6.814 -12.055 2.371 1.00 0.00 O ATOM 221 CB CYS A 13 4.899 -10.177 4.171 1.00 0.00 C ATOM 222 SG CYS A 13 5.344 -8.461 4.541 1.00 0.00 S ATOM 0 H CYS A 13 4.540 -12.412 2.180 1.00 0.00 H new ATOM 0 HA CYS A 13 4.850 -9.525 2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.869 -10.369 4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.530 -10.858 4.742 1.00 0.00 H new ATOM 227 N VAL A 14 7.376 -9.890 2.122 1.00 0.00 N ATOM 228 CA VAL A 14 8.772 -10.205 1.824 1.00 0.00 C ATOM 229 C VAL A 14 9.667 -8.983 2.004 1.00 0.00 C ATOM 230 O VAL A 14 9.229 -7.846 1.821 1.00 0.00 O ATOM 231 CB VAL A 14 8.895 -10.723 0.391 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.373 -9.667 -0.583 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.363 -11.021 0.081 1.00 0.00 C ATOM 0 H VAL A 14 7.148 -8.896 2.118 1.00 0.00 H new ATOM 0 HA VAL A 14 9.099 -10.975 2.523 1.00 0.00 H new ATOM 0 HB VAL A 14 8.308 -11.635 0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.462 -10.038 -1.604 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.327 -9.455 -0.363 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.958 -8.753 -0.477 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.451 -11.390 -0.941 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.950 -10.109 0.189 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.735 -11.776 0.773 1.00 0.00 H new ATOM 243 N CYS A 15 10.927 -9.232 2.363 1.00 0.00 N ATOM 244 CA CYS A 15 11.895 -8.154 2.570 1.00 0.00 C ATOM 245 C CYS A 15 13.032 -8.242 1.556 1.00 0.00 C ATOM 246 O CYS A 15 13.231 -9.278 0.922 1.00 0.00 O ATOM 247 CB CYS A 15 12.466 -8.233 3.987 1.00 0.00 C ATOM 248 SG CYS A 15 11.244 -7.599 5.162 1.00 0.00 S ATOM 0 H CYS A 15 11.301 -10.169 2.516 1.00 0.00 H new ATOM 0 HA CYS A 15 11.381 -7.202 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.721 -9.264 4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.386 -7.653 4.053 1.00 0.00 H new ATOM 253 N VAL A 16 13.775 -7.145 1.409 1.00 0.00 N ATOM 254 CA VAL A 16 14.890 -7.107 0.471 1.00 0.00 C ATOM 255 C VAL A 16 14.523 -7.810 -0.833 1.00 0.00 C ATOM 256 O VAL A 16 14.735 -9.009 -0.917 1.00 0.00 O ATOM 257 CB VAL A 16 16.115 -7.781 1.090 1.00 0.00 C ATOM 258 CG1 VAL A 16 17.342 -7.509 0.220 1.00 0.00 C ATOM 259 CG2 VAL A 16 16.351 -7.212 2.491 1.00 0.00 C ATOM 260 OXT VAL A 16 14.035 -7.139 -1.727 1.00 0.00 O ATOM 0 H VAL A 16 13.624 -6.278 1.925 1.00 0.00 H new ATOM 0 HA VAL A 16 15.120 -6.064 0.253 1.00 0.00 H new ATOM 0 HB VAL A 16 15.946 -8.856 1.154 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.215 -7.990 0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.175 -7.909 -0.780 1.00 0.00 H new ATOM 0 HG13 VAL A 16 17.512 -6.434 0.157 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.224 -7.690 2.936 1.00 0.00 H new ATOM 0 HG22 VAL A 16 16.521 -6.137 2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 16 15.477 -7.403 3.113 1.00 0.00 H new TER 270 VAL A 16