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+ 159:sc= -0.0429 (180deg=-0.36) 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 -9.200 -10.522 8.869 1.00 0.00 N ATOM 2 CA ARG A 1 -8.195 -9.420 8.887 1.00 0.00 C ATOM 3 C ARG A 1 -6.820 -9.952 8.473 1.00 0.00 C ATOM 4 O ARG A 1 -6.216 -10.745 9.167 1.00 0.00 O ATOM 5 CB ARG A 1 -8.167 -8.931 10.335 1.00 0.00 C ATOM 6 CG ARG A 1 -7.537 -7.539 10.392 1.00 0.00 C ATOM 7 CD ARG A 1 -7.445 -7.079 11.850 1.00 0.00 C ATOM 8 NE ARG A 1 -7.421 -5.592 11.782 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.176 -4.889 12.582 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.749 -4.572 13.773 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.361 -4.505 12.189 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.010 -10.263 9.468 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.527 -10.678 7.894 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.765 -11.394 9.232 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.448 -8.619 8.192 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.179 -8.901 10.739 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.598 -9.625 10.953 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.544 -7.559 9.943 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.134 -6.834 9.814 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.296 -7.434 12.431 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.547 -7.467 12.331 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.814 -5.122 11.110 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.824 -4.873 14.080 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.340 -4.023 14.397 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.695 -4.754 11.258 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.952 -3.956 12.813 1.00 0.00 H new ATOM 27 N ARG A 2 -6.320 -9.519 7.348 1.00 0.00 N ATOM 28 CA ARG A 2 -4.984 -10.000 6.891 1.00 0.00 C ATOM 29 C ARG A 2 -4.541 -9.224 5.648 1.00 0.00 C ATOM 30 O ARG A 2 -5.343 -8.869 4.807 1.00 0.00 O ATOM 31 CB ARG A 2 -5.186 -11.479 6.560 1.00 0.00 C ATOM 32 CG ARG A 2 -6.159 -11.614 5.388 1.00 0.00 C ATOM 33 CD ARG A 2 -7.587 -11.364 5.878 1.00 0.00 C ATOM 34 NE ARG A 2 -8.430 -12.316 5.103 1.00 0.00 N ATOM 35 CZ ARG A 2 -9.291 -13.078 5.719 1.00 0.00 C ATOM 36 NH1 ARG A 2 -10.344 -12.551 6.283 1.00 0.00 N ATOM 37 NH2 ARG A 2 -9.099 -14.368 5.774 1.00 0.00 N ATOM 0 H ARG A 2 -6.778 -8.853 6.725 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.212 -9.856 7.646 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.231 -11.939 6.308 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.574 -12.007 7.431 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.902 -10.901 4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.082 -12.610 4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.674 -11.542 6.950 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.891 -10.332 5.700 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.334 -12.372 4.089 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.494 -11.543 6.242 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.017 -13.147 6.765 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.276 -14.780 5.335 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.772 -14.964 6.256 1.00 0.00 H new ATOM 51 N TRP A 3 -3.268 -8.958 5.525 1.00 0.00 N ATOM 52 CA TRP A 3 -2.775 -8.204 4.336 1.00 0.00 C ATOM 53 C TRP A 3 -3.489 -6.854 4.234 1.00 0.00 C ATOM 54 O TRP A 3 -4.503 -6.723 3.578 1.00 0.00 O ATOM 55 CB TRP A 3 -3.117 -9.083 3.130 1.00 0.00 C ATOM 56 CG TRP A 3 -2.793 -10.514 3.430 1.00 0.00 C ATOM 57 CD1 TRP A 3 -3.433 -11.579 2.895 1.00 0.00 C ATOM 58 CD2 TRP A 3 -1.768 -11.055 4.315 1.00 0.00 C ATOM 59 NE1 TRP A 3 -2.869 -12.738 3.395 1.00 0.00 N ATOM 60 CE2 TRP A 3 -1.840 -12.468 4.274 1.00 0.00 C ATOM 61 CE3 TRP A 3 -0.792 -10.467 5.143 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -0.976 -13.268 5.025 1.00 0.00 C ATOM 63 CZ3 TRP A 3 0.077 -11.269 5.900 1.00 0.00 C ATOM 64 CH2 TRP A 3 -0.014 -12.666 5.840 1.00 0.00 C ATOM 0 H TRP A 3 -2.549 -9.230 6.196 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.706 -7.997 4.396 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.175 -8.985 2.886 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.556 -8.750 2.256 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.251 -11.532 2.192 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.176 -13.678 3.145 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.711 -9.391 5.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.051 -14.344 4.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.820 -10.806 6.532 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.659 -13.277 6.423 1.00 0.00 H new ATOM 75 N CYS A 4 -2.966 -5.848 4.880 1.00 0.00 N ATOM 76 CA CYS A 4 -3.614 -4.505 4.822 1.00 0.00 C ATOM 77 C CYS A 4 -2.834 -3.509 5.681 1.00 0.00 C ATOM 78 O CYS A 4 -2.459 -3.796 6.800 1.00 0.00 O ATOM 79 CB CYS A 4 -5.017 -4.717 5.389 1.00 0.00 C ATOM 80 SG CYS A 4 -6.242 -4.062 4.228 1.00 0.00 S ATOM 0 H CYS A 4 -2.118 -5.897 5.445 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.641 -4.101 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.195 -5.779 5.561 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.111 -4.217 6.353 1.00 0.00 H new ATOM 85 N PHE A 5 -2.587 -2.337 5.164 1.00 0.00 N ATOM 86 CA PHE A 5 -1.832 -1.320 5.951 1.00 0.00 C ATOM 87 C PHE A 5 -2.515 0.045 5.841 1.00 0.00 C ATOM 88 O PHE A 5 -2.540 0.656 4.792 1.00 0.00 O ATOM 89 CB PHE A 5 -0.442 -1.278 5.313 1.00 0.00 C ATOM 90 CG PHE A 5 0.056 -2.686 5.090 1.00 0.00 C ATOM 91 CD1 PHE A 5 0.166 -3.569 6.171 1.00 0.00 C ATOM 92 CD2 PHE A 5 0.406 -3.108 3.802 1.00 0.00 C ATOM 93 CE1 PHE A 5 0.627 -4.875 5.964 1.00 0.00 C ATOM 94 CE2 PHE A 5 0.867 -4.414 3.595 1.00 0.00 C ATOM 95 CZ PHE A 5 0.978 -5.297 4.676 1.00 0.00 C ATOM 0 H PHE A 5 -2.875 -2.039 4.232 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.786 -1.568 7.011 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.482 -0.741 4.365 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.249 -0.735 5.958 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.105 -3.243 7.164 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.321 -2.427 2.968 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.712 -5.556 6.798 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.137 -4.740 2.601 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.334 -6.304 4.516 1.00 0.00 H new ATOM 105 N ARG A 6 -3.069 0.528 6.920 1.00 0.00 N ATOM 106 CA ARG A 6 -3.750 1.854 6.878 1.00 0.00 C ATOM 107 C ARG A 6 -2.792 2.924 6.346 1.00 0.00 C ATOM 108 O ARG A 6 -1.633 2.968 6.708 1.00 0.00 O ATOM 109 CB ARG A 6 -4.130 2.148 8.329 1.00 0.00 C ATOM 110 CG ARG A 6 -5.025 3.389 8.381 1.00 0.00 C ATOM 111 CD ARG A 6 -6.338 3.041 9.087 1.00 0.00 C ATOM 112 NE ARG A 6 -7.392 3.746 8.306 1.00 0.00 N ATOM 113 CZ ARG A 6 -8.652 3.527 8.565 1.00 0.00 C ATOM 114 NH1 ARG A 6 -9.023 3.193 9.771 1.00 0.00 N ATOM 115 NH2 ARG A 6 -9.543 3.641 7.617 1.00 0.00 N ATOM 0 H ARG A 6 -3.080 0.063 7.828 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.620 1.852 6.221 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.650 1.293 8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.232 2.309 8.926 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.517 4.195 8.911 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.226 3.748 7.372 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.508 1.964 9.097 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.328 3.372 10.125 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.129 4.400 7.569 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.328 3.103 10.512 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.008 3.022 9.973 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.254 3.901 6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.528 3.470 7.820 1.00 0.00 H new ATOM 129 N VAL A 7 -3.268 3.784 5.488 1.00 0.00 N ATOM 130 CA VAL A 7 -2.384 4.849 4.934 1.00 0.00 C ATOM 131 C VAL A 7 -3.111 6.198 4.949 1.00 0.00 C ATOM 132 O VAL A 7 -3.989 6.449 4.149 1.00 0.00 O ATOM 133 CB VAL A 7 -2.085 4.409 3.500 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.551 5.597 2.697 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.034 3.298 3.520 1.00 0.00 C ATOM 0 H VAL A 7 -4.229 3.796 5.147 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.471 4.976 5.516 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.000 4.041 3.036 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.339 5.280 1.676 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.297 6.391 2.683 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.636 5.967 3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.819 2.982 2.499 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.121 3.669 3.985 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.412 2.449 4.090 1.00 0.00 H new ATOM 145 N CYS A 8 -2.750 7.065 5.856 1.00 0.00 N ATOM 146 CA CYS A 8 -3.423 8.398 5.922 1.00 0.00 C ATOM 147 C CYS A 8 -2.779 9.366 4.927 1.00 0.00 C ATOM 148 O CYS A 8 -1.618 9.704 5.038 1.00 0.00 O ATOM 149 CB CYS A 8 -3.219 8.888 7.358 1.00 0.00 C ATOM 150 SG CYS A 8 -4.556 8.270 8.414 1.00 0.00 S ATOM 0 H CYS A 8 -2.021 6.911 6.553 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.480 8.334 5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.256 8.544 7.736 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.199 9.978 7.381 1.00 0.00 H new ATOM 155 N TYR A 9 -3.526 9.815 3.957 1.00 0.00 N ATOM 156 CA TYR A 9 -2.960 10.762 2.953 1.00 0.00 C ATOM 157 C TYR A 9 -3.179 12.206 3.409 1.00 0.00 C ATOM 158 O TYR A 9 -3.697 13.027 2.679 1.00 0.00 O ATOM 159 CB TYR A 9 -3.735 10.484 1.666 1.00 0.00 C ATOM 160 CG TYR A 9 -2.769 10.121 0.564 1.00 0.00 C ATOM 161 CD1 TYR A 9 -1.550 10.801 0.447 1.00 0.00 C ATOM 162 CD2 TYR A 9 -3.091 9.103 -0.342 1.00 0.00 C ATOM 163 CE1 TYR A 9 -0.655 10.464 -0.574 1.00 0.00 C ATOM 164 CE2 TYR A 9 -2.195 8.765 -1.363 1.00 0.00 C ATOM 165 CZ TYR A 9 -0.977 9.446 -1.480 1.00 0.00 C ATOM 166 OH TYR A 9 -0.093 9.113 -2.487 1.00 0.00 O ATOM 0 H TYR A 9 -4.505 9.567 3.815 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.886 10.630 2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.444 9.672 1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.315 11.362 1.381 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.301 11.586 1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.031 8.578 -0.253 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.285 10.989 -0.663 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.443 7.979 -2.061 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.470 8.386 -3.026 1.00 0.00 H new ATOM 176 N ARG A 10 -2.787 12.524 4.613 1.00 0.00 N ATOM 177 CA ARG A 10 -2.973 13.913 5.115 1.00 0.00 C ATOM 178 C ARG A 10 -4.425 14.357 4.920 1.00 0.00 C ATOM 179 O ARG A 10 -4.695 15.442 4.444 1.00 0.00 O ATOM 180 CB ARG A 10 -2.030 14.771 4.270 1.00 0.00 C ATOM 181 CG ARG A 10 -0.645 14.803 4.923 1.00 0.00 C ATOM 182 CD ARG A 10 -0.686 15.697 6.164 1.00 0.00 C ATOM 183 NE ARG A 10 -1.089 17.039 5.658 1.00 0.00 N ATOM 184 CZ ARG A 10 -2.071 17.682 6.228 1.00 0.00 C ATOM 185 NH1 ARG A 10 -2.274 17.561 7.511 1.00 0.00 N ATOM 186 NH2 ARG A 10 -2.852 18.444 5.513 1.00 0.00 N ATOM 0 H ARG A 10 -2.346 11.881 5.270 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.756 13.999 6.180 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.959 14.366 3.261 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.425 15.783 4.180 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.338 13.794 5.199 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.094 15.179 4.215 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.399 15.321 6.898 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.286 15.736 6.655 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.598 17.455 4.867 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.665 16.963 8.070 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.042 18.064 7.956 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.695 18.537 4.509 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.620 18.947 5.957 1.00 0.00 H new ATOM 200 N GLY A 11 -5.362 13.525 5.280 1.00 0.00 N ATOM 201 CA GLY A 11 -6.797 13.898 5.115 1.00 0.00 C ATOM 202 C GLY A 11 -7.615 12.645 4.796 1.00 0.00 C ATOM 203 O GLY A 11 -8.724 12.482 5.264 1.00 0.00 O ATOM 0 H GLY A 11 -5.197 12.602 5.682 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.169 14.366 6.026 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.904 14.629 4.314 1.00 0.00 H new ATOM 207 N PHE A 12 -7.077 11.759 4.004 1.00 0.00 N ATOM 208 CA PHE A 12 -7.824 10.517 3.657 1.00 0.00 C ATOM 209 C PHE A 12 -7.006 9.284 4.049 1.00 0.00 C ATOM 210 O PHE A 12 -5.873 9.123 3.643 1.00 0.00 O ATOM 211 CB PHE A 12 -8.008 10.577 2.139 1.00 0.00 C ATOM 212 CG PHE A 12 -9.440 10.247 1.792 1.00 0.00 C ATOM 213 CD1 PHE A 12 -10.135 9.282 2.530 1.00 0.00 C ATOM 214 CD2 PHE A 12 -10.072 10.907 0.731 1.00 0.00 C ATOM 215 CE1 PHE A 12 -11.463 8.976 2.207 1.00 0.00 C ATOM 216 CE2 PHE A 12 -11.399 10.601 0.408 1.00 0.00 C ATOM 217 CZ PHE A 12 -12.095 9.636 1.146 1.00 0.00 C ATOM 0 H PHE A 12 -6.152 11.841 3.582 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.777 10.447 4.181 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.753 11.570 1.770 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.333 9.873 1.652 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.647 8.773 3.348 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.536 11.652 0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -11.999 8.231 2.776 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.886 11.109 -0.411 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.119 9.401 0.897 1.00 0.00 H new ATOM 227 N CYS A 13 -7.572 8.412 4.840 1.00 0.00 N ATOM 228 CA CYS A 13 -6.824 7.192 5.258 1.00 0.00 C ATOM 229 C CYS A 13 -7.500 5.938 4.705 1.00 0.00 C ATOM 230 O CYS A 13 -8.707 5.794 4.757 1.00 0.00 O ATOM 231 CB CYS A 13 -6.871 7.199 6.786 1.00 0.00 C ATOM 232 SG CYS A 13 -5.276 6.651 7.442 1.00 0.00 S ATOM 0 H CYS A 13 -8.518 8.492 5.214 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.801 7.190 4.883 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.100 8.201 7.149 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.666 6.542 7.139 1.00 0.00 H new ATOM 237 N TYR A 14 -6.730 5.028 4.178 1.00 0.00 N ATOM 238 CA TYR A 14 -7.324 3.779 3.619 1.00 0.00 C ATOM 239 C TYR A 14 -6.355 2.606 3.796 1.00 0.00 C ATOM 240 O TYR A 14 -5.377 2.699 4.511 1.00 0.00 O ATOM 241 CB TYR A 14 -7.549 4.074 2.136 1.00 0.00 C ATOM 242 CG TYR A 14 -6.222 4.106 1.416 1.00 0.00 C ATOM 243 CD1 TYR A 14 -5.514 5.309 1.305 1.00 0.00 C ATOM 244 CD2 TYR A 14 -5.700 2.934 0.858 1.00 0.00 C ATOM 245 CE1 TYR A 14 -4.284 5.339 0.636 1.00 0.00 C ATOM 246 CE2 TYR A 14 -4.470 2.963 0.189 1.00 0.00 C ATOM 247 CZ TYR A 14 -3.762 4.165 0.078 1.00 0.00 C ATOM 248 OH TYR A 14 -2.551 4.195 -0.582 1.00 0.00 O ATOM 0 H TYR A 14 -5.714 5.094 4.109 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.250 3.502 4.122 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.193 3.312 1.697 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.060 5.030 2.019 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.917 6.214 1.735 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.246 2.006 0.943 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.738 6.267 0.550 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.068 2.058 -0.241 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.334 3.297 -0.908 1.00 0.00 H new ATOM 258 N ARG A 15 -6.620 1.503 3.150 1.00 0.00 N ATOM 259 CA ARG A 15 -5.718 0.325 3.281 1.00 0.00 C ATOM 260 C ARG A 15 -5.983 -0.665 2.144 1.00 0.00 C ATOM 261 O ARG A 15 -7.109 -0.877 1.742 1.00 0.00 O ATOM 262 CB ARG A 15 -6.070 -0.293 4.634 1.00 0.00 C ATOM 263 CG ARG A 15 -7.428 -0.995 4.547 1.00 0.00 C ATOM 264 CD ARG A 15 -8.539 0.051 4.437 1.00 0.00 C ATOM 265 NE ARG A 15 -8.994 -0.020 3.022 1.00 0.00 N ATOM 266 CZ ARG A 15 -10.129 0.522 2.672 1.00 0.00 C ATOM 267 NH1 ARG A 15 -11.236 0.146 3.252 1.00 0.00 N ATOM 268 NH2 ARG A 15 -10.156 1.439 1.746 1.00 0.00 N ATOM 0 H ARG A 15 -7.424 1.367 2.537 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.664 0.597 3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.300 -1.006 4.930 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.099 0.481 5.401 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.452 -1.658 3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.585 -1.616 5.429 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.355 -0.166 5.126 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.170 1.047 4.684 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.419 -0.493 2.325 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.214 -0.570 3.978 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.123 0.569 2.980 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.290 1.733 1.294 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.043 1.862 1.473 1.00 0.00 H new ATOM 282 N LYS A 16 -4.954 -1.270 1.622 1.00 0.00 N ATOM 283 CA LYS A 16 -5.143 -2.244 0.509 1.00 0.00 C ATOM 284 C LYS A 16 -5.390 -3.648 1.067 1.00 0.00 C ATOM 285 O LYS A 16 -4.565 -4.204 1.763 1.00 0.00 O ATOM 286 CB LYS A 16 -3.833 -2.203 -0.279 1.00 0.00 C ATOM 287 CG LYS A 16 -3.893 -3.215 -1.424 1.00 0.00 C ATOM 288 CD LYS A 16 -2.497 -3.389 -2.026 1.00 0.00 C ATOM 289 CE LYS A 16 -2.584 -4.271 -3.273 1.00 0.00 C ATOM 290 NZ LYS A 16 -1.278 -4.089 -3.965 1.00 0.00 N ATOM 0 H LYS A 16 -3.988 -1.133 1.918 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.002 -1.996 -0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.665 -1.201 -0.674 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.994 -2.431 0.378 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.265 -4.172 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.590 -2.874 -2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.077 -2.417 -2.284 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.828 -3.841 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.748 -5.315 -3.007 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.415 -3.971 -3.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.261 -4.664 -4.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.153 -3.087 -4.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.507 -4.390 -3.335 1.00 0.00 H new ATOM 304 N CYS A 17 -6.521 -4.224 0.764 1.00 0.00 N ATOM 305 CA CYS A 17 -6.821 -5.593 1.276 1.00 0.00 C ATOM 306 C CYS A 17 -7.166 -6.529 0.114 1.00 0.00 C ATOM 307 O CYS A 17 -7.726 -6.117 -0.882 1.00 0.00 O ATOM 308 CB CYS A 17 -8.028 -5.415 2.197 1.00 0.00 C ATOM 309 SG CYS A 17 -7.506 -5.607 3.919 1.00 0.00 S ATOM 0 H CYS A 17 -7.250 -3.807 0.185 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.972 -6.034 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.471 -4.430 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.796 -6.150 1.954 1.00 0.00 H new ATOM 314 N ARG A 18 -6.833 -7.785 0.233 1.00 0.00 N ATOM 315 CA ARG A 18 -7.143 -8.745 -0.867 1.00 0.00 C ATOM 316 C ARG A 18 -6.992 -10.186 -0.370 1.00 0.00 C ATOM 317 O ARG A 18 -6.608 -10.418 0.759 1.00 0.00 O ATOM 318 CB ARG A 18 -6.113 -8.444 -1.956 1.00 0.00 C ATOM 319 CG ARG A 18 -6.835 -8.090 -3.259 1.00 0.00 C ATOM 320 CD ARG A 18 -6.199 -6.841 -3.872 1.00 0.00 C ATOM 321 NE ARG A 18 -7.036 -5.707 -3.392 1.00 0.00 N ATOM 322 CZ ARG A 18 -7.729 -5.003 -4.244 1.00 0.00 C ATOM 323 NH1 ARG A 18 -8.826 -5.493 -4.756 1.00 0.00 N ATOM 324 NH2 ARG A 18 -7.327 -3.810 -4.584 1.00 0.00 N ATOM 0 H ARG A 18 -6.361 -8.188 1.042 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.165 -8.640 -1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.472 -7.618 -1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.467 -9.308 -2.109 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.774 -8.923 -3.959 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.893 -7.914 -3.065 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.163 -6.729 -3.553 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.194 -6.895 -4.961 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.068 -5.481 -2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.141 -6.426 -4.490 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.368 -4.943 -5.422 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.470 -3.427 -4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.869 -3.260 -5.250 1.00 0.00 H new HETATM 338 N NH2 A 19 -7.280 -11.171 -1.175 1.00 0.00 N TER 341 NH2 A 19