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+ -115:sc= -5.17! (180deg=-10.1!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.741 5.294 4.673 1.00 0.00 N ATOM 2 CA ARG A 1 12.840 4.177 3.694 1.00 0.00 C ATOM 3 C ARG A 1 14.211 4.221 3.021 1.00 0.00 C ATOM 4 O ARG A 1 15.115 4.918 3.479 1.00 0.00 O ATOM 5 CB ARG A 1 11.725 4.323 2.643 1.00 0.00 C ATOM 6 CG ARG A 1 10.493 3.503 3.052 1.00 0.00 C ATOM 7 CD ARG A 1 9.690 4.268 4.104 1.00 0.00 C ATOM 8 NE ARG A 1 10.502 4.506 5.290 1.00 0.00 N ATOM 9 CZ ARG A 1 10.035 5.218 6.313 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.831 5.719 6.263 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.784 5.420 7.363 1.00 0.00 N ATOM 0 H1 ARG A 1 12.663 4.907 5.635 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.591 5.889 4.608 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.900 5.868 4.461 1.00 0.00 H new ATOM 0 HA ARG A 1 12.724 3.221 4.204 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.452 5.373 2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.087 3.988 1.671 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.871 3.304 2.179 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.803 2.537 3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.351 5.218 3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 1 8.799 3.701 4.374 1.00 0.00 H new ATOM 0 HE ARG A 1 11.445 4.120 5.337 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.248 5.565 5.440 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.473 6.265 7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.727 5.032 7.399 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.426 5.966 8.147 1.00 0.00 H new ATOM 27 N GLY A 2 14.355 3.469 1.932 1.00 0.00 N ATOM 28 CA GLY A 2 15.619 3.425 1.203 1.00 0.00 C ATOM 29 C GLY A 2 16.462 2.237 1.649 1.00 0.00 C ATOM 30 O GLY A 2 16.553 1.941 2.841 1.00 0.00 O ATOM 0 H GLY A 2 13.617 2.886 1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 2 15.424 3.357 0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.171 4.350 1.368 1.00 0.00 H new ATOM 34 N GLY A 3 17.077 1.559 0.686 1.00 0.00 N ATOM 35 CA GLY A 3 17.912 0.402 0.992 1.00 0.00 C ATOM 36 C GLY A 3 17.057 -0.829 1.267 1.00 0.00 C ATOM 37 O GLY A 3 16.907 -1.698 0.406 1.00 0.00 O ATOM 0 H GLY A 3 17.014 1.788 -0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.585 0.203 0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 3 18.535 0.618 1.860 1.00 0.00 H new ATOM 41 N ARG A 4 16.497 -0.899 2.471 1.00 0.00 N ATOM 42 CA ARG A 4 15.656 -2.029 2.852 1.00 0.00 C ATOM 43 C ARG A 4 14.206 -1.777 2.454 1.00 0.00 C ATOM 44 O ARG A 4 13.725 -0.646 2.513 1.00 0.00 O ATOM 45 CB ARG A 4 15.743 -2.257 4.364 1.00 0.00 C ATOM 46 CG ARG A 4 15.086 -1.081 5.099 1.00 0.00 C ATOM 47 CD ARG A 4 15.397 -1.158 6.601 1.00 0.00 C ATOM 48 NE ARG A 4 16.090 0.050 7.032 1.00 0.00 N ATOM 49 CZ ARG A 4 17.405 0.180 6.881 1.00 0.00 C ATOM 50 NH1 ARG A 4 18.099 -0.787 6.347 1.00 0.00 N ATOM 51 NH2 ARG A 4 18.002 1.273 7.268 1.00 0.00 N ATOM 0 H ARG A 4 16.609 -0.191 3.196 1.00 0.00 H new ATOM 0 HA ARG A 4 16.013 -2.917 2.330 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.246 -3.190 4.631 1.00 0.00 H new ATOM 0 HB3 ARG A 4 16.785 -2.353 4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.451 -0.138 4.692 1.00 0.00 H new ATOM 0 HG3 ARG A 4 14.008 -1.100 4.941 1.00 0.00 H new ATOM 0 HD2 ARG A 4 14.473 -1.277 7.166 1.00 0.00 H new ATOM 0 HD3 ARG A 4 16.013 -2.033 6.808 1.00 0.00 H new ATOM 0 HE ARG A 4 15.557 0.809 7.457 1.00 0.00 H new ATOM 0 HH11 ARG A 4 17.633 -1.643 6.045 1.00 0.00 H new ATOM 0 HH12 ARG A 4 19.107 -0.687 6.231 1.00 0.00 H new ATOM 0 HH21 ARG A 4 17.460 2.029 7.687 1.00 0.00 H new ATOM 0 HH22 ARG A 4 19.011 1.372 7.152 1.00 0.00 H new ATOM 65 N LEU A 5 13.512 -2.838 2.053 1.00 0.00 N ATOM 66 CA LEU A 5 12.116 -2.717 1.654 1.00 0.00 C ATOM 67 C LEU A 5 11.445 -4.082 1.696 1.00 0.00 C ATOM 68 O LEU A 5 12.013 -5.074 1.242 1.00 0.00 O ATOM 69 CB LEU A 5 12.019 -2.138 0.238 1.00 0.00 C ATOM 70 CG LEU A 5 12.977 -2.890 -0.703 1.00 0.00 C ATOM 71 CD1 LEU A 5 12.252 -3.251 -2.002 1.00 0.00 C ATOM 72 CD2 LEU A 5 14.182 -2.001 -1.031 1.00 0.00 C ATOM 0 H LEU A 5 13.891 -3.783 1.996 1.00 0.00 H new ATOM 0 HA LEU A 5 11.610 -2.045 2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.996 -2.221 -0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.268 -1.077 0.252 1.00 0.00 H new ATOM 0 HG LEU A 5 13.316 -3.801 -0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.935 -3.783 -2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.396 -3.887 -1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.908 -2.340 -2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.858 -2.536 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.839 -1.089 -1.519 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.707 -1.745 -0.110 1.00 0.00 H new ATOM 84 N CYS A 6 10.238 -4.131 2.250 1.00 0.00 N ATOM 85 CA CYS A 6 9.509 -5.392 2.348 1.00 0.00 C ATOM 86 C CYS A 6 8.113 -5.268 1.761 1.00 0.00 C ATOM 87 O CYS A 6 7.259 -4.559 2.297 1.00 0.00 O ATOM 88 CB CYS A 6 9.422 -5.836 3.812 1.00 0.00 C ATOM 89 SG CYS A 6 9.230 -7.635 3.887 1.00 0.00 S ATOM 0 H CYS A 6 9.748 -3.323 2.634 1.00 0.00 H new ATOM 0 HA CYS A 6 10.054 -6.142 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.321 -5.533 4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.579 -5.349 4.301 1.00 0.00 H new ATOM 94 N TYR A 7 7.885 -5.978 0.664 1.00 0.00 N ATOM 95 CA TYR A 7 6.585 -5.957 0.012 1.00 0.00 C ATOM 96 C TYR A 7 5.589 -6.771 0.829 1.00 0.00 C ATOM 97 O TYR A 7 5.763 -7.977 1.010 1.00 0.00 O ATOM 98 CB TYR A 7 6.696 -6.541 -1.396 1.00 0.00 C ATOM 99 CG TYR A 7 7.365 -5.530 -2.291 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.641 -4.430 -2.761 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.708 -5.688 -2.645 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.259 -3.485 -3.586 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.329 -4.745 -3.468 1.00 0.00 C ATOM 104 CZ TYR A 7 8.604 -3.643 -3.941 1.00 0.00 C ATOM 105 OH TYR A 7 9.216 -2.711 -4.754 1.00 0.00 O ATOM 0 H TYR A 7 8.579 -6.572 0.210 1.00 0.00 H new ATOM 0 HA TYR A 7 6.238 -4.926 -0.058 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.272 -7.466 -1.376 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.707 -6.789 -1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.603 -4.310 -2.487 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.266 -6.539 -2.282 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.700 -2.635 -3.949 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.367 -4.865 -3.740 1.00 0.00 H new ATOM 0 HH TYR A 7 10.150 -2.969 -4.903 1.00 0.00 H new ATOM 115 N CYS A 8 4.553 -6.103 1.330 1.00 0.00 N ATOM 116 CA CYS A 8 3.539 -6.772 2.137 1.00 0.00 C ATOM 117 C CYS A 8 2.142 -6.445 1.623 1.00 0.00 C ATOM 118 O CYS A 8 1.712 -5.291 1.646 1.00 0.00 O ATOM 119 CB CYS A 8 3.672 -6.344 3.605 1.00 0.00 C ATOM 120 SG CYS A 8 3.582 -7.801 4.679 1.00 0.00 S ATOM 0 H CYS A 8 4.395 -5.105 1.192 1.00 0.00 H new ATOM 0 HA CYS A 8 3.691 -7.849 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.619 -5.826 3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.879 -5.642 3.862 1.00 0.00 H new ATOM 125 N ARG A 9 1.441 -7.473 1.155 1.00 0.00 N ATOM 126 CA ARG A 9 0.089 -7.294 0.632 1.00 0.00 C ATOM 127 C ARG A 9 -0.792 -8.472 1.038 1.00 0.00 C ATOM 128 O ARG A 9 -0.334 -9.614 1.091 1.00 0.00 O ATOM 129 CB ARG A 9 0.134 -7.185 -0.899 1.00 0.00 C ATOM 130 CG ARG A 9 -1.001 -6.284 -1.396 1.00 0.00 C ATOM 131 CD ARG A 9 -0.743 -4.824 -0.990 1.00 0.00 C ATOM 132 NE ARG A 9 0.687 -4.573 -0.849 1.00 0.00 N ATOM 133 CZ ARG A 9 1.444 -4.299 -1.907 1.00 0.00 C ATOM 134 NH1 ARG A 9 0.910 -4.249 -3.097 1.00 0.00 N ATOM 135 NH2 ARG A 9 2.722 -4.078 -1.756 1.00 0.00 N ATOM 0 H ARG A 9 1.783 -8.433 1.127 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.331 -6.378 1.047 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.095 -6.780 -1.214 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.044 -8.176 -1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.084 -6.357 -2.480 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.950 -6.621 -0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.163 -4.153 -1.740 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.250 -4.608 -0.049 1.00 0.00 H new ATOM 0 HE ARG A 9 1.113 -4.608 0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.089 -4.420 -3.216 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.491 -4.039 -3.908 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.140 -4.116 -0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.303 -3.868 -2.568 1.00 0.00 H new ATOM 149 N ARG A 10 -2.056 -8.186 1.328 1.00 0.00 N ATOM 150 CA ARG A 10 -2.987 -9.233 1.730 1.00 0.00 C ATOM 151 C ARG A 10 -2.436 -10.010 2.923 1.00 0.00 C ATOM 152 O ARG A 10 -2.510 -9.550 4.061 1.00 0.00 O ATOM 153 CB ARG A 10 -3.232 -10.192 0.563 1.00 0.00 C ATOM 154 CG ARG A 10 -4.146 -9.522 -0.468 1.00 0.00 C ATOM 155 CD ARG A 10 -4.222 -10.386 -1.731 1.00 0.00 C ATOM 156 NE ARG A 10 -5.574 -10.351 -2.281 1.00 0.00 N ATOM 157 CZ ARG A 10 -5.807 -10.668 -3.551 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.818 -11.010 -4.329 1.00 0.00 N ATOM 159 NH2 ARG A 10 -7.024 -10.637 -4.019 1.00 0.00 N ATOM 0 H ARG A 10 -2.456 -7.249 1.293 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.928 -8.765 2.018 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.284 -10.467 0.100 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.689 -11.113 0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.143 -9.385 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.765 -8.531 -0.716 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.510 -10.024 -2.472 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.943 -11.413 -1.496 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.353 -10.079 -1.681 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.866 -11.034 -3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.996 -11.253 -5.303 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.798 -10.369 -3.411 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.202 -10.880 -4.993 1.00 0.00 H new ATOM 173 N ARG A 11 -1.887 -11.192 2.649 1.00 0.00 N ATOM 174 CA ARG A 11 -1.329 -12.034 3.706 1.00 0.00 C ATOM 175 C ARG A 11 0.104 -12.444 3.374 1.00 0.00 C ATOM 176 O ARG A 11 0.753 -13.146 4.150 1.00 0.00 O ATOM 177 CB ARG A 11 -2.188 -13.293 3.876 1.00 0.00 C ATOM 178 CG ARG A 11 -3.625 -12.901 4.261 1.00 0.00 C ATOM 179 CD ARG A 11 -4.622 -13.674 3.395 1.00 0.00 C ATOM 180 NE ARG A 11 -4.367 -13.418 1.982 1.00 0.00 N ATOM 181 CZ ARG A 11 -5.043 -14.058 1.032 1.00 0.00 C ATOM 182 NH1 ARG A 11 -5.953 -14.935 1.360 1.00 0.00 N ATOM 183 NH2 ARG A 11 -4.798 -13.810 -0.224 1.00 0.00 N ATOM 0 H ARG A 11 -1.817 -11.586 1.711 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.325 -11.460 4.633 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.195 -13.867 2.949 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.759 -13.935 4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.801 -13.117 5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.768 -11.829 4.127 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.541 -14.742 3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.640 -13.378 3.648 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.657 -12.735 1.717 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.144 -15.128 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.473 -15.427 0.633 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.087 -13.124 -0.479 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.317 -14.302 -0.952 1.00 0.00 H new ATOM 197 N PHE A 12 0.589 -12.010 2.213 1.00 0.00 N ATOM 198 CA PHE A 12 1.946 -12.346 1.786 1.00 0.00 C ATOM 199 C PHE A 12 2.915 -11.212 2.117 1.00 0.00 C ATOM 200 O PHE A 12 2.550 -10.039 2.074 1.00 0.00 O ATOM 201 CB PHE A 12 1.965 -12.611 0.279 1.00 0.00 C ATOM 202 CG PHE A 12 0.754 -13.434 -0.102 1.00 0.00 C ATOM 203 CD1 PHE A 12 0.543 -14.682 0.496 1.00 0.00 C ATOM 204 CD2 PHE A 12 -0.157 -12.946 -1.047 1.00 0.00 C ATOM 205 CE1 PHE A 12 -0.577 -15.445 0.146 1.00 0.00 C ATOM 206 CE2 PHE A 12 -1.278 -13.709 -1.396 1.00 0.00 C ATOM 207 CZ PHE A 12 -1.489 -14.958 -0.799 1.00 0.00 C ATOM 0 H PHE A 12 0.068 -11.430 1.556 1.00 0.00 H new ATOM 0 HA PHE A 12 2.262 -13.242 2.320 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.964 -11.668 -0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.878 -13.138 0.003 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.244 -15.056 1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.005 -11.982 -1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.738 -16.409 0.605 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.980 -13.334 -2.126 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.355 -15.546 -1.067 1.00 0.00 H new ATOM 217 N CYS A 13 4.155 -11.574 2.444 1.00 0.00 N ATOM 218 CA CYS A 13 5.172 -10.580 2.775 1.00 0.00 C ATOM 219 C CYS A 13 6.547 -11.044 2.302 1.00 0.00 C ATOM 220 O CYS A 13 6.874 -12.230 2.389 1.00 0.00 O ATOM 221 CB CYS A 13 5.191 -10.337 4.291 1.00 0.00 C ATOM 222 SG CYS A 13 5.448 -8.575 4.624 1.00 0.00 S ATOM 0 H CYS A 13 4.477 -12.541 2.486 1.00 0.00 H new ATOM 0 HA CYS A 13 4.927 -9.647 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.251 -10.667 4.734 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.985 -10.924 4.753 1.00 0.00 H new ATOM 227 N VAL A 14 7.349 -10.109 1.794 1.00 0.00 N ATOM 228 CA VAL A 14 8.686 -10.448 1.305 1.00 0.00 C ATOM 229 C VAL A 14 9.656 -9.289 1.524 1.00 0.00 C ATOM 230 O VAL A 14 9.457 -8.195 0.999 1.00 0.00 O ATOM 231 CB VAL A 14 8.623 -10.784 -0.186 1.00 0.00 C ATOM 232 CG1 VAL A 14 10.021 -11.152 -0.687 1.00 0.00 C ATOM 233 CG2 VAL A 14 7.677 -11.966 -0.403 1.00 0.00 C ATOM 0 H VAL A 14 7.101 -9.123 1.710 1.00 0.00 H new ATOM 0 HA VAL A 14 9.045 -11.313 1.863 1.00 0.00 H new ATOM 0 HB VAL A 14 8.256 -9.918 -0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.975 -11.391 -1.749 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.696 -10.310 -0.533 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.389 -12.017 -0.136 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.632 -12.206 -1.465 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.044 -12.831 0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.680 -11.704 -0.047 1.00 0.00 H new ATOM 243 N CYS A 15 10.709 -9.544 2.302 1.00 0.00 N ATOM 244 CA CYS A 15 11.715 -8.520 2.592 1.00 0.00 C ATOM 245 C CYS A 15 12.946 -8.702 1.706 1.00 0.00 C ATOM 246 O CYS A 15 13.228 -9.806 1.243 1.00 0.00 O ATOM 247 CB CYS A 15 12.126 -8.596 4.064 1.00 0.00 C ATOM 248 SG CYS A 15 10.702 -8.243 5.135 1.00 0.00 S ATOM 0 H CYS A 15 10.888 -10.447 2.741 1.00 0.00 H new ATOM 0 HA CYS A 15 11.279 -7.543 2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.521 -9.587 4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.925 -7.882 4.263 1.00 0.00 H new ATOM 253 N VAL A 16 13.671 -7.607 1.474 1.00 0.00 N ATOM 254 CA VAL A 16 14.869 -7.657 0.639 1.00 0.00 C ATOM 255 C VAL A 16 15.656 -8.941 0.893 1.00 0.00 C ATOM 256 O VAL A 16 16.099 -9.542 -0.071 1.00 0.00 O ATOM 257 CB VAL A 16 15.762 -6.451 0.932 1.00 0.00 C ATOM 258 CG1 VAL A 16 16.241 -6.510 2.383 1.00 0.00 C ATOM 259 CG2 VAL A 16 16.975 -6.473 -0.003 1.00 0.00 C ATOM 260 OXT VAL A 16 15.801 -9.302 2.049 1.00 0.00 O ATOM 0 H VAL A 16 13.452 -6.684 1.849 1.00 0.00 H new ATOM 0 HA VAL A 16 14.555 -7.637 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 16 15.194 -5.534 0.772 1.00 0.00 H new ATOM 0 HG11 VAL A 16 16.878 -5.650 2.591 1.00 0.00 H new ATOM 0 HG12 VAL A 16 15.380 -6.495 3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 16 16.807 -7.428 2.542 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.611 -5.613 0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 16 17.541 -7.391 0.157 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.637 -6.431 -1.038 1.00 0.00 H new TER 270 VAL A 16