USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 hydrogens (2 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+ 137:sc= -0.341 (180deg=-2.27!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.739 -8.823 15.277 1.00 0.00 N ATOM 2 CA ARG A 1 -4.214 -8.148 14.054 1.00 0.00 C ATOM 3 C ARG A 1 -4.715 -8.866 12.798 1.00 0.00 C ATOM 4 O ARG A 1 -4.322 -9.979 12.510 1.00 0.00 O ATOM 5 CB ARG A 1 -2.693 -8.254 14.164 1.00 0.00 C ATOM 6 CG ARG A 1 -2.291 -9.725 14.287 1.00 0.00 C ATOM 7 CD ARG A 1 -1.279 -9.885 15.423 1.00 0.00 C ATOM 8 NE ARG A 1 0.049 -9.932 14.749 1.00 0.00 N ATOM 9 CZ ARG A 1 0.452 -11.036 14.180 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.004 -11.975 14.897 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.303 -11.198 12.893 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.980 -8.899 15.984 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.525 -8.267 15.670 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.079 -9.774 15.030 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.544 -7.112 13.980 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.223 -7.810 13.287 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.341 -7.696 15.032 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.171 -10.338 14.481 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.859 -10.074 13.349 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.337 -9.052 16.124 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.465 -10.795 15.993 1.00 0.00 H new ATOM 0 HE ARG A 1 0.643 -9.103 14.732 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.121 -11.847 15.902 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.319 -12.837 14.453 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.128 -10.462 12.333 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.618 -12.060 12.448 1.00 0.00 H new ATOM 27 N ARG A 2 -5.578 -8.237 12.048 1.00 0.00 N ATOM 28 CA ARG A 2 -6.103 -8.883 10.811 1.00 0.00 C ATOM 29 C ARG A 2 -5.417 -8.297 9.575 1.00 0.00 C ATOM 30 O ARG A 2 -4.962 -7.171 9.581 1.00 0.00 O ATOM 31 CB ARG A 2 -7.598 -8.560 10.799 1.00 0.00 C ATOM 32 CG ARG A 2 -8.381 -9.752 11.351 1.00 0.00 C ATOM 33 CD ARG A 2 -8.151 -9.861 12.861 1.00 0.00 C ATOM 34 NE ARG A 2 -9.511 -9.794 13.462 1.00 0.00 N ATOM 35 CZ ARG A 2 -10.023 -10.850 14.031 1.00 0.00 C ATOM 36 NH1 ARG A 2 -9.353 -11.485 14.953 1.00 0.00 N ATOM 37 NH2 ARG A 2 -11.208 -11.270 13.678 1.00 0.00 N ATOM 0 H ARG A 2 -5.942 -7.304 12.238 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.918 -9.957 10.796 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.794 -7.672 11.400 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.924 -8.335 9.784 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.444 -9.630 11.142 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.062 -10.670 10.857 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.651 -10.795 13.118 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.519 -9.051 13.224 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.042 -8.924 13.429 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.428 -11.156 15.229 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.754 -12.311 15.397 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.732 -10.772 12.958 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.610 -12.096 14.122 1.00 0.00 H new ATOM 51 N TRP A 3 -5.340 -9.055 8.517 1.00 0.00 N ATOM 52 CA TRP A 3 -4.685 -8.548 7.278 1.00 0.00 C ATOM 53 C TRP A 3 -5.393 -7.285 6.781 1.00 0.00 C ATOM 54 O TRP A 3 -6.190 -7.324 5.866 1.00 0.00 O ATOM 55 CB TRP A 3 -4.819 -9.682 6.257 1.00 0.00 C ATOM 56 CG TRP A 3 -6.238 -10.158 6.209 1.00 0.00 C ATOM 57 CD1 TRP A 3 -7.203 -9.646 5.410 1.00 0.00 C ATOM 58 CD2 TRP A 3 -6.864 -11.231 6.970 1.00 0.00 C ATOM 59 NE1 TRP A 3 -8.381 -10.334 5.635 1.00 0.00 N ATOM 60 CE2 TRP A 3 -8.223 -11.321 6.589 1.00 0.00 C ATOM 61 CE3 TRP A 3 -6.390 -12.125 7.947 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -9.081 -12.264 7.156 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -7.250 -13.076 8.520 1.00 0.00 C ATOM 64 CH2 TRP A 3 -8.594 -13.145 8.125 1.00 0.00 C ATOM 0 H TRP A 3 -5.703 -10.006 8.456 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.642 -8.279 7.446 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.509 -9.334 5.271 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.159 -10.506 6.527 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.074 -8.833 4.711 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.259 -10.137 5.155 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.357 -12.080 8.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.115 -12.313 6.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.874 -13.758 9.269 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.251 -13.878 8.569 1.00 0.00 H new ATOM 75 N CYS A 4 -5.104 -6.164 7.380 1.00 0.00 N ATOM 76 CA CYS A 4 -5.754 -4.893 6.949 1.00 0.00 C ATOM 77 C CYS A 4 -4.692 -3.851 6.596 1.00 0.00 C ATOM 78 O CYS A 4 -3.741 -3.646 7.325 1.00 0.00 O ATOM 79 CB CYS A 4 -6.573 -4.438 8.156 1.00 0.00 C ATOM 80 SG CYS A 4 -8.321 -4.343 7.700 1.00 0.00 S ATOM 0 H CYS A 4 -4.444 -6.072 8.152 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.375 -5.026 6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.440 -5.136 8.983 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.223 -3.465 8.500 1.00 0.00 H new ATOM 85 N PHE A 5 -4.844 -3.192 5.480 1.00 0.00 N ATOM 86 CA PHE A 5 -3.842 -2.163 5.078 1.00 0.00 C ATOM 87 C PHE A 5 -4.239 -0.791 5.630 1.00 0.00 C ATOM 88 O PHE A 5 -5.373 -0.565 6.003 1.00 0.00 O ATOM 89 CB PHE A 5 -3.874 -2.156 3.550 1.00 0.00 C ATOM 90 CG PHE A 5 -3.720 -3.567 3.036 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.849 -4.376 2.861 1.00 0.00 C ATOM 92 CD2 PHE A 5 -2.447 -4.067 2.735 1.00 0.00 C ATOM 93 CE1 PHE A 5 -4.706 -5.685 2.385 1.00 0.00 C ATOM 94 CE2 PHE A 5 -2.304 -5.376 2.260 1.00 0.00 C ATOM 95 CZ PHE A 5 -3.433 -6.184 2.084 1.00 0.00 C ATOM 0 H PHE A 5 -5.618 -3.321 4.829 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.847 -2.383 5.464 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.813 -1.730 3.197 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.073 -1.527 3.162 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.831 -3.990 3.093 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.576 -3.443 2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.577 -6.309 2.250 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.322 -5.762 2.029 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.322 -7.193 1.716 1.00 0.00 H new ATOM 105 N ARG A 6 -3.312 0.127 5.684 1.00 0.00 N ATOM 106 CA ARG A 6 -3.635 1.483 6.209 1.00 0.00 C ATOM 107 C ARG A 6 -2.711 2.528 5.576 1.00 0.00 C ATOM 108 O ARG A 6 -1.516 2.335 5.478 1.00 0.00 O ATOM 109 CB ARG A 6 -3.392 1.394 7.716 1.00 0.00 C ATOM 110 CG ARG A 6 -4.505 2.135 8.459 1.00 0.00 C ATOM 111 CD ARG A 6 -4.315 1.963 9.968 1.00 0.00 C ATOM 112 NE ARG A 6 -3.405 3.071 10.369 1.00 0.00 N ATOM 113 CZ ARG A 6 -3.692 3.811 11.405 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.326 3.434 12.599 1.00 0.00 N ATOM 115 NH2 ARG A 6 -4.347 4.929 11.245 1.00 0.00 N ATOM 0 H ARG A 6 -2.345 -0.004 5.387 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.658 1.782 5.979 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.364 0.350 8.029 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.423 1.828 7.965 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.489 3.193 8.198 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.478 1.747 8.158 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.267 2.023 10.495 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.881 0.991 10.203 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.556 3.252 9.833 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.815 2.560 12.724 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.551 4.013 13.408 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.634 5.223 10.311 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.572 5.508 12.054 1.00 0.00 H new ATOM 129 N VAL A 7 -3.255 3.633 5.145 1.00 0.00 N ATOM 130 CA VAL A 7 -2.406 4.686 4.518 1.00 0.00 C ATOM 131 C VAL A 7 -3.083 6.055 4.640 1.00 0.00 C ATOM 132 O VAL A 7 -4.016 6.362 3.925 1.00 0.00 O ATOM 133 CB VAL A 7 -2.287 4.277 3.050 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.533 5.360 2.276 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.523 2.955 2.951 1.00 0.00 C ATOM 0 H VAL A 7 -4.250 3.852 5.200 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.431 4.770 4.999 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.283 4.156 2.625 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.449 5.067 1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.076 6.302 2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.536 5.483 2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.437 2.662 1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.527 3.078 3.376 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.060 2.182 3.501 1.00 0.00 H new ATOM 145 N CYS A 8 -2.620 6.877 5.542 1.00 0.00 N ATOM 146 CA CYS A 8 -3.239 8.224 5.708 1.00 0.00 C ATOM 147 C CYS A 8 -2.512 9.252 4.837 1.00 0.00 C ATOM 148 O CYS A 8 -1.326 9.471 4.977 1.00 0.00 O ATOM 149 CB CYS A 8 -3.065 8.560 7.190 1.00 0.00 C ATOM 150 SG CYS A 8 -4.262 7.616 8.167 1.00 0.00 S ATOM 0 H CYS A 8 -1.842 6.675 6.170 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.286 8.236 5.407 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.050 8.324 7.511 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.210 9.628 7.351 1.00 0.00 H new ATOM 155 N TYR A 9 -3.217 9.884 3.938 1.00 0.00 N ATOM 156 CA TYR A 9 -2.567 10.897 3.058 1.00 0.00 C ATOM 157 C TYR A 9 -2.886 12.310 3.556 1.00 0.00 C ATOM 158 O TYR A 9 -3.230 13.186 2.786 1.00 0.00 O ATOM 159 CB TYR A 9 -3.171 10.665 1.673 1.00 0.00 C ATOM 160 CG TYR A 9 -2.187 9.907 0.814 1.00 0.00 C ATOM 161 CD1 TYR A 9 -0.899 10.415 0.612 1.00 0.00 C ATOM 162 CD2 TYR A 9 -2.564 8.697 0.219 1.00 0.00 C ATOM 163 CE1 TYR A 9 0.014 9.713 -0.185 1.00 0.00 C ATOM 164 CE2 TYR A 9 -1.652 7.995 -0.577 1.00 0.00 C ATOM 165 CZ TYR A 9 -0.363 8.503 -0.780 1.00 0.00 C ATOM 166 OH TYR A 9 0.536 7.810 -1.566 1.00 0.00 O ATOM 0 H TYR A 9 -4.214 9.743 3.775 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.481 10.802 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.101 10.104 1.760 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.417 11.619 1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.609 11.349 1.071 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.558 8.306 0.374 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.008 10.105 -0.341 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.942 7.061 -1.035 1.00 0.00 H new ATOM 0 HH TYR A 9 0.114 6.991 -1.901 1.00 0.00 H new ATOM 176 N ARG A 10 -2.775 12.538 4.835 1.00 0.00 N ATOM 177 CA ARG A 10 -3.071 13.890 5.382 1.00 0.00 C ATOM 178 C ARG A 10 -4.438 14.373 4.890 1.00 0.00 C ATOM 179 O ARG A 10 -4.567 15.452 4.346 1.00 0.00 O ATOM 180 CB ARG A 10 -1.957 14.789 4.846 1.00 0.00 C ATOM 181 CG ARG A 10 -0.630 14.403 5.504 1.00 0.00 C ATOM 182 CD ARG A 10 0.433 15.451 5.163 1.00 0.00 C ATOM 183 NE ARG A 10 1.732 14.732 5.285 1.00 0.00 N ATOM 184 CZ ARG A 10 2.810 15.240 4.754 1.00 0.00 C ATOM 185 NH1 ARG A 10 3.205 16.436 5.094 1.00 0.00 N ATOM 186 NH2 ARG A 10 3.495 14.551 3.882 1.00 0.00 N ATOM 0 H ARG A 10 -2.491 11.844 5.526 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.107 13.895 6.471 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.882 14.687 3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.187 15.834 5.052 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.754 14.334 6.585 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.312 13.420 5.156 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.292 15.844 4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.385 16.299 5.846 1.00 0.00 H new ATOM 0 HE ARG A 10 1.779 13.843 5.783 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.671 16.975 5.776 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.048 16.832 4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.187 13.616 3.616 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.338 14.948 3.467 1.00 0.00 H new ATOM 200 N GLY A 11 -5.460 13.583 5.078 1.00 0.00 N ATOM 201 CA GLY A 11 -6.817 13.997 4.621 1.00 0.00 C ATOM 202 C GLY A 11 -7.741 12.778 4.599 1.00 0.00 C ATOM 203 O GLY A 11 -8.833 12.806 5.130 1.00 0.00 O ATOM 0 H GLY A 11 -5.414 12.669 5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.220 14.760 5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.758 14.440 3.627 1.00 0.00 H new ATOM 207 N PHE A 12 -7.311 11.707 3.989 1.00 0.00 N ATOM 208 CA PHE A 12 -8.167 10.487 3.934 1.00 0.00 C ATOM 209 C PHE A 12 -7.318 9.236 4.180 1.00 0.00 C ATOM 210 O PHE A 12 -6.309 9.021 3.537 1.00 0.00 O ATOM 211 CB PHE A 12 -8.745 10.472 2.519 1.00 0.00 C ATOM 212 CG PHE A 12 -10.015 11.289 2.486 1.00 0.00 C ATOM 213 CD1 PHE A 12 -11.181 10.796 3.085 1.00 0.00 C ATOM 214 CD2 PHE A 12 -10.027 12.539 1.855 1.00 0.00 C ATOM 215 CE1 PHE A 12 -12.358 11.553 3.052 1.00 0.00 C ATOM 216 CE2 PHE A 12 -11.204 13.296 1.824 1.00 0.00 C ATOM 217 CZ PHE A 12 -12.370 12.803 2.422 1.00 0.00 C ATOM 0 H PHE A 12 -6.405 11.624 3.527 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.949 10.496 4.693 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.020 10.878 1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.951 9.447 2.209 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -11.172 9.832 3.572 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.128 12.919 1.392 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -13.257 11.172 3.513 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.213 14.261 1.339 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.278 13.387 2.397 1.00 0.00 H new ATOM 227 N CYS A 13 -7.717 8.408 5.106 1.00 0.00 N ATOM 228 CA CYS A 13 -6.934 7.172 5.393 1.00 0.00 C ATOM 229 C CYS A 13 -7.590 5.963 4.731 1.00 0.00 C ATOM 230 O CYS A 13 -8.796 5.878 4.613 1.00 0.00 O ATOM 231 CB CYS A 13 -6.954 7.031 6.915 1.00 0.00 C ATOM 232 SG CYS A 13 -6.050 8.411 7.661 1.00 0.00 S ATOM 0 H CYS A 13 -8.553 8.534 5.677 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.917 7.230 5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.982 7.018 7.276 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.501 6.084 7.209 1.00 0.00 H new ATOM 237 N TYR A 14 -6.796 5.028 4.292 1.00 0.00 N ATOM 238 CA TYR A 14 -7.359 3.820 3.628 1.00 0.00 C ATOM 239 C TYR A 14 -7.422 2.647 4.609 1.00 0.00 C ATOM 240 O TYR A 14 -6.752 2.634 5.623 1.00 0.00 O ATOM 241 CB TYR A 14 -6.388 3.513 2.490 1.00 0.00 C ATOM 242 CG TYR A 14 -7.159 3.349 1.205 1.00 0.00 C ATOM 243 CD1 TYR A 14 -7.933 4.405 0.712 1.00 0.00 C ATOM 244 CD2 TYR A 14 -7.101 2.137 0.507 1.00 0.00 C ATOM 245 CE1 TYR A 14 -8.649 4.251 -0.480 1.00 0.00 C ATOM 246 CE2 TYR A 14 -7.816 1.982 -0.686 1.00 0.00 C ATOM 247 CZ TYR A 14 -8.591 3.038 -1.179 1.00 0.00 C ATOM 248 OH TYR A 14 -9.297 2.885 -2.355 1.00 0.00 O ATOM 0 H TYR A 14 -5.779 5.048 4.364 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.376 3.983 3.271 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.661 4.319 2.390 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.828 2.604 2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.978 5.339 1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.505 1.322 0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.246 5.066 -0.861 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.770 1.048 -1.226 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.147 1.985 -2.712 1.00 0.00 H new ATOM 258 N ARG A 15 -8.222 1.661 4.309 1.00 0.00 N ATOM 259 CA ARG A 15 -8.335 0.482 5.213 1.00 0.00 C ATOM 260 C ARG A 15 -9.307 -0.543 4.615 1.00 0.00 C ATOM 261 O ARG A 15 -10.272 -0.193 3.965 1.00 0.00 O ATOM 262 CB ARG A 15 -8.852 1.050 6.543 1.00 0.00 C ATOM 263 CG ARG A 15 -10.387 1.086 6.565 1.00 0.00 C ATOM 264 CD ARG A 15 -10.856 2.367 7.257 1.00 0.00 C ATOM 265 NE ARG A 15 -10.850 2.044 8.711 1.00 0.00 N ATOM 266 CZ ARG A 15 -11.835 2.438 9.472 1.00 0.00 C ATOM 267 NH1 ARG A 15 -12.071 3.712 9.626 1.00 0.00 N ATOM 268 NH2 ARG A 15 -12.583 1.557 10.078 1.00 0.00 N ATOM 0 H ARG A 15 -8.805 1.621 3.473 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.388 -0.040 5.351 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.487 0.440 7.370 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.459 2.056 6.691 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.777 1.045 5.548 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -10.775 0.213 7.090 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.191 3.202 7.035 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.852 2.655 6.921 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.076 1.515 9.112 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.486 4.400 9.152 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.841 4.020 10.220 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.398 0.561 9.957 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.353 1.864 10.673 1.00 0.00 H new ATOM 282 N LYS A 16 -9.055 -1.805 4.823 1.00 0.00 N ATOM 283 CA LYS A 16 -9.964 -2.845 4.260 1.00 0.00 C ATOM 284 C LYS A 16 -9.516 -4.239 4.708 1.00 0.00 C ATOM 285 O LYS A 16 -8.402 -4.654 4.462 1.00 0.00 O ATOM 286 CB LYS A 16 -9.835 -2.698 2.743 1.00 0.00 C ATOM 287 CG LYS A 16 -10.397 -3.945 2.057 1.00 0.00 C ATOM 288 CD LYS A 16 -10.264 -3.797 0.540 1.00 0.00 C ATOM 289 CE LYS A 16 -9.181 -4.750 0.027 1.00 0.00 C ATOM 290 NZ LYS A 16 -8.528 -4.021 -1.094 1.00 0.00 N ATOM 0 H LYS A 16 -8.262 -2.162 5.356 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.994 -2.723 4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.373 -1.812 2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.789 -2.560 2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.861 -4.832 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.443 -4.082 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.216 -4.018 0.058 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.009 -2.768 0.285 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.464 -4.992 0.812 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.612 -5.692 -0.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.773 -4.611 -1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.233 -3.810 -1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.121 -3.132 -0.740 1.00 0.00 H new ATOM 304 N CYS A 17 -10.381 -4.965 5.362 1.00 0.00 N ATOM 305 CA CYS A 17 -10.009 -6.333 5.826 1.00 0.00 C ATOM 306 C CYS A 17 -10.712 -7.390 4.970 1.00 0.00 C ATOM 307 O CYS A 17 -11.903 -7.602 5.085 1.00 0.00 O ATOM 308 CB CYS A 17 -10.492 -6.406 7.274 1.00 0.00 C ATOM 309 SG CYS A 17 -9.108 -6.070 8.391 1.00 0.00 S ATOM 0 H CYS A 17 -11.329 -4.671 5.595 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.938 -6.520 5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.290 -5.682 7.439 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.908 -7.392 7.480 1.00 0.00 H new ATOM 314 N ARG A 18 -9.986 -8.055 4.114 1.00 0.00 N ATOM 315 CA ARG A 18 -10.617 -9.097 3.254 1.00 0.00 C ATOM 316 C ARG A 18 -9.571 -9.725 2.329 1.00 0.00 C ATOM 317 O ARG A 18 -9.522 -10.928 2.169 1.00 0.00 O ATOM 318 CB ARG A 18 -11.675 -8.351 2.441 1.00 0.00 C ATOM 319 CG ARG A 18 -12.974 -9.160 2.427 1.00 0.00 C ATOM 320 CD ARG A 18 -14.106 -8.321 3.021 1.00 0.00 C ATOM 321 NE ARG A 18 -14.055 -7.029 2.283 1.00 0.00 N ATOM 322 CZ ARG A 18 -14.918 -6.087 2.553 1.00 0.00 C ATOM 323 NH1 ARG A 18 -16.177 -6.387 2.722 1.00 0.00 N ATOM 324 NH2 ARG A 18 -14.523 -4.848 2.652 1.00 0.00 N ATOM 0 H ARG A 18 -8.985 -7.923 3.973 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.050 -9.909 3.839 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.852 -7.366 2.873 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.321 -8.194 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.221 -9.453 1.407 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.849 -10.078 3.000 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.071 -8.812 2.892 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.966 -8.170 4.091 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.345 -6.880 1.566 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -16.485 -7.356 2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.852 -5.652 2.933 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.539 -4.614 2.518 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.198 -4.113 2.863 1.00 0.00 H new HETATM 338 N NH2 A 19 -8.724 -8.952 1.706 1.00 0.00 N TER 341 NH2 A 19