USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 LYS N :NH3+ 157:sc= -0.728 (180deg=-1.81!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot -50:sc= -1.98! USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -140:sc= -4.04! USER MOD Single : A 16 TYR OH : rot 180:sc= -1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.319 -10.126 5.719 1.00 0.00 N ATOM 2 CA LYS A 1 -4.383 -9.364 5.009 1.00 0.00 C ATOM 3 C LYS A 1 -4.029 -7.884 4.912 1.00 0.00 C ATOM 4 O LYS A 1 -4.611 -7.046 5.600 1.00 0.00 O ATOM 5 CB LYS A 1 -5.710 -9.545 5.756 1.00 0.00 C ATOM 6 CG LYS A 1 -5.589 -9.436 7.270 1.00 0.00 C ATOM 7 CD LYS A 1 -6.482 -10.446 7.974 1.00 0.00 C ATOM 8 CE LYS A 1 -6.045 -11.873 7.690 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.305 -12.466 8.838 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.722 -11.000 6.113 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.559 -10.366 5.051 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.932 -9.545 6.490 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.475 -9.748 3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.419 -8.795 5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.126 -10.520 5.504 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.552 -9.597 7.566 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.858 -8.428 7.586 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.460 -10.265 9.049 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.513 -10.309 7.649 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.920 -12.483 7.468 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.412 -11.889 6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.024 -13.440 8.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.456 -11.899 9.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.917 -12.474 9.679 1.00 0.00 H new ATOM 25 N TRP A 2 -3.070 -7.571 4.046 1.00 0.00 N ATOM 26 CA TRP A 2 -2.626 -6.208 3.840 1.00 0.00 C ATOM 27 C TRP A 2 -3.766 -5.328 3.309 1.00 0.00 C ATOM 28 O TRP A 2 -4.936 -5.557 3.617 1.00 0.00 O ATOM 29 CB TRP A 2 -1.475 -6.245 2.843 1.00 0.00 C ATOM 30 CG TRP A 2 -1.934 -6.424 1.439 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.091 -6.998 1.018 1.00 0.00 C ATOM 32 CD2 TRP A 2 -1.242 -6.008 0.279 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.161 -6.950 -0.344 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.029 -6.349 -0.828 1.00 0.00 C ATOM 35 CE3 TRP A 2 -0.029 -5.379 0.082 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.632 -6.072 -2.134 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.374 -5.097 -1.207 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.427 -5.443 -2.304 1.00 0.00 C ATOM 0 H TRP A 2 -2.583 -8.258 3.471 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.302 -5.775 4.787 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.905 -5.319 2.919 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.799 -7.058 3.106 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.842 -7.428 1.664 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.932 -7.304 -0.910 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.594 -5.112 0.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.249 -6.342 -2.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.320 -4.603 -1.373 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.088 -5.209 -3.302 1.00 0.00 H new ATOM 49 N TYR A 3 -3.413 -4.336 2.490 1.00 0.00 N ATOM 50 CA TYR A 3 -4.391 -3.438 1.891 1.00 0.00 C ATOM 51 C TYR A 3 -4.501 -3.703 0.394 1.00 0.00 C ATOM 52 O TYR A 3 -5.317 -4.518 -0.036 1.00 0.00 O ATOM 53 CB TYR A 3 -4.019 -1.971 2.158 1.00 0.00 C ATOM 54 CG TYR A 3 -2.538 -1.752 2.374 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.920 -2.183 3.541 1.00 0.00 C ATOM 56 CD2 TYR A 3 -1.757 -1.133 1.406 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.567 -2.001 3.740 1.00 0.00 C ATOM 58 CE2 TYR A 3 -0.400 -0.951 1.597 1.00 0.00 C ATOM 59 CZ TYR A 3 0.189 -1.389 2.767 1.00 0.00 C ATOM 60 OH TYR A 3 1.540 -1.215 2.959 1.00 0.00 O ATOM 0 H TYR A 3 -2.448 -4.137 2.227 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.362 -3.627 2.349 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.349 -1.362 1.316 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.562 -1.621 3.036 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.509 -2.669 4.305 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.217 -0.789 0.491 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.103 -2.337 4.656 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.196 -0.469 0.836 1.00 0.00 H new ATOM 0 HH TYR A 3 1.696 -0.805 3.835 1.00 0.00 H new ATOM 70 N PHE A 4 -3.665 -3.032 -0.394 1.00 0.00 N ATOM 71 CA PHE A 4 -3.659 -3.213 -1.843 1.00 0.00 C ATOM 72 C PHE A 4 -2.912 -2.094 -2.573 1.00 0.00 C ATOM 73 O PHE A 4 -2.085 -2.353 -3.445 1.00 0.00 O ATOM 74 CB PHE A 4 -5.093 -3.298 -2.400 1.00 0.00 C ATOM 75 CG PHE A 4 -6.109 -2.373 -1.754 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.014 -0.988 -1.865 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.194 -2.900 -1.068 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.960 -0.163 -1.313 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.146 -2.071 -0.503 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.030 -0.699 -0.627 1.00 0.00 C ATOM 0 H PHE A 4 -2.981 -2.356 -0.052 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.135 -4.151 -2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.061 -3.082 -3.468 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.444 -4.324 -2.292 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.179 -0.555 -2.396 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.296 -3.971 -0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.867 0.908 -1.415 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.980 -2.496 0.035 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.774 -0.050 -0.189 1.00 0.00 H new ATOM 90 N ARG A 5 -3.259 -0.860 -2.241 1.00 0.00 N ATOM 91 CA ARG A 5 -2.707 0.332 -2.866 1.00 0.00 C ATOM 92 C ARG A 5 -3.193 1.564 -2.112 1.00 0.00 C ATOM 93 O ARG A 5 -3.372 2.635 -2.686 1.00 0.00 O ATOM 94 CB ARG A 5 -3.200 0.473 -4.311 1.00 0.00 C ATOM 95 CG ARG A 5 -3.894 -0.746 -4.917 1.00 0.00 C ATOM 96 CD ARG A 5 -3.009 -1.479 -5.921 1.00 0.00 C ATOM 97 NE ARG A 5 -1.580 -1.346 -5.633 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.619 -1.732 -6.469 1.00 0.00 C ATOM 99 NH1 ARG A 5 -0.927 -2.265 -7.644 1.00 0.00 N ATOM 100 NH2 ARG A 5 0.653 -1.587 -6.126 1.00 0.00 N ATOM 0 H ARG A 5 -3.946 -0.655 -1.515 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.621 0.246 -2.847 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.890 1.315 -4.355 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.346 0.727 -4.939 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.180 -1.432 -4.120 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.813 -0.430 -5.410 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.275 -2.536 -5.927 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.209 -1.094 -6.921 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.305 -0.934 -4.741 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.905 -2.381 -7.911 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.186 -2.559 -8.281 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.894 -1.180 -5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.391 -1.882 -6.766 1.00 0.00 H new ATOM 114 N VAL A 6 -3.454 1.394 -0.845 1.00 0.00 N ATOM 115 CA VAL A 6 -3.968 2.464 -0.027 1.00 0.00 C ATOM 116 C VAL A 6 -2.911 3.482 0.305 1.00 0.00 C ATOM 117 O VAL A 6 -1.825 3.137 0.768 1.00 0.00 O ATOM 118 CB VAL A 6 -4.463 1.889 1.278 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.918 2.981 2.242 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.562 0.867 1.047 1.00 0.00 C ATOM 0 H VAL A 6 -3.318 0.513 -0.349 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.764 2.950 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.622 1.376 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.267 2.526 3.169 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.083 3.648 2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.730 3.551 1.790 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.898 0.471 2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.400 1.343 0.537 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.178 0.053 0.432 1.00 0.00 H new ATOM 130 N TYR A 7 -3.233 4.740 0.075 1.00 0.00 N ATOM 131 CA TYR A 7 -2.284 5.784 0.371 1.00 0.00 C ATOM 132 C TYR A 7 -2.881 7.173 0.300 1.00 0.00 C ATOM 133 O TYR A 7 -2.417 8.082 0.979 1.00 0.00 O ATOM 134 CB TYR A 7 -1.140 5.624 -0.584 1.00 0.00 C ATOM 135 CG TYR A 7 -1.272 6.391 -1.892 1.00 0.00 C ATOM 136 CD1 TYR A 7 -1.383 7.781 -1.937 1.00 0.00 C ATOM 137 CD2 TYR A 7 -1.261 5.705 -3.087 1.00 0.00 C ATOM 138 CE1 TYR A 7 -1.481 8.448 -3.146 1.00 0.00 C ATOM 139 CE2 TYR A 7 -1.355 6.360 -4.299 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.463 7.732 -4.323 1.00 0.00 C ATOM 141 OH TYR A 7 -1.558 8.391 -5.528 1.00 0.00 O ATOM 0 H TYR A 7 -4.125 5.055 -0.307 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.948 5.683 1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.225 5.943 -0.085 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.025 4.565 -0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.393 8.344 -1.016 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.177 4.628 -3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.571 9.524 -3.167 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.344 5.799 -5.222 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.529 7.740 -6.260 1.00 0.00 H new ATOM 151 N TYR A 8 -3.886 7.332 -0.537 1.00 0.00 N ATOM 152 CA TYR A 8 -4.560 8.624 -0.714 1.00 0.00 C ATOM 153 C TYR A 8 -3.576 9.669 -1.224 1.00 0.00 C ATOM 154 O TYR A 8 -3.507 9.953 -2.419 1.00 0.00 O ATOM 155 CB TYR A 8 -5.187 9.103 0.606 1.00 0.00 C ATOM 156 CG TYR A 8 -4.821 8.263 1.814 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.357 6.994 1.997 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.901 8.727 2.747 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.993 6.215 3.082 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.527 7.956 3.827 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.076 6.701 3.992 1.00 0.00 C ATOM 162 OH TYR A 8 -3.704 5.927 5.068 1.00 0.00 O ATOM 0 H TYR A 8 -4.264 6.582 -1.115 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.355 8.490 -1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.879 10.133 0.788 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.272 9.109 0.498 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.069 6.609 1.282 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.471 9.710 2.624 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.424 5.234 3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.808 8.332 4.540 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.050 6.415 5.611 1.00 0.00 H new ATOM 172 N ARG A 9 -2.811 10.217 -0.297 1.00 0.00 N ATOM 173 CA ARG A 9 -1.791 11.213 -0.597 1.00 0.00 C ATOM 174 C ARG A 9 -0.430 10.692 -0.135 1.00 0.00 C ATOM 175 O ARG A 9 0.612 11.275 -0.435 1.00 0.00 O ATOM 176 CB ARG A 9 -2.113 12.536 0.101 1.00 0.00 C ATOM 177 CG ARG A 9 -2.406 12.386 1.584 1.00 0.00 C ATOM 178 CD ARG A 9 -2.585 13.737 2.256 1.00 0.00 C ATOM 179 NE ARG A 9 -1.490 14.654 1.945 1.00 0.00 N ATOM 180 CZ ARG A 9 -0.263 14.542 2.449 1.00 0.00 C ATOM 181 NH1 ARG A 9 0.031 13.554 3.285 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.673 15.420 2.116 1.00 0.00 N ATOM 0 H ARG A 9 -2.879 9.983 0.694 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.768 11.391 -1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.273 13.219 -0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.974 12.994 -0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.308 11.789 1.719 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.591 11.845 2.064 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.529 14.178 1.936 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.647 13.599 3.336 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.677 15.425 1.304 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.685 12.875 3.544 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.973 13.473 3.668 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.453 16.181 1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.613 15.334 2.502 1.00 0.00 H new ATOM 196 N GLY A 10 -0.467 9.580 0.600 1.00 0.00 N ATOM 197 CA GLY A 10 0.728 8.957 1.112 1.00 0.00 C ATOM 198 C GLY A 10 1.616 8.403 0.025 1.00 0.00 C ATOM 199 O GLY A 10 2.368 9.141 -0.607 1.00 0.00 O ATOM 0 H GLY A 10 -1.329 9.096 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.290 9.686 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.449 8.152 1.791 1.00 0.00 H new ATOM 203 N ILE A 11 1.508 7.090 -0.190 1.00 0.00 N ATOM 204 CA ILE A 11 2.286 6.387 -1.207 1.00 0.00 C ATOM 205 C ILE A 11 2.302 4.856 -1.004 1.00 0.00 C ATOM 206 O ILE A 11 3.306 4.270 -0.614 1.00 0.00 O ATOM 207 CB ILE A 11 3.734 6.932 -1.314 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.342 6.541 -2.663 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.617 6.456 -0.164 1.00 0.00 C ATOM 210 CD1 ILE A 11 3.909 5.174 -3.131 1.00 0.00 C ATOM 0 H ILE A 11 0.878 6.486 0.337 1.00 0.00 H new ATOM 0 HA ILE A 11 1.775 6.584 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 11 3.684 8.019 -1.244 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.059 7.282 -3.411 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.429 6.565 -2.586 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.621 6.864 -0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.197 6.797 0.782 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.665 5.367 -0.169 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.373 4.955 -4.092 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.216 4.425 -2.401 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.825 5.153 -3.239 1.00 0.00 H new ATOM 222 N TYR A 12 1.182 4.240 -1.349 1.00 0.00 N ATOM 223 CA TYR A 12 0.973 2.777 -1.305 1.00 0.00 C ATOM 224 C TYR A 12 1.593 2.072 -0.114 1.00 0.00 C ATOM 225 O TYR A 12 0.867 1.588 0.754 1.00 0.00 O ATOM 226 CB TYR A 12 1.448 2.141 -2.613 1.00 0.00 C ATOM 227 CG TYR A 12 0.516 2.400 -3.782 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.797 2.785 -3.569 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.957 2.279 -5.093 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.653 3.044 -4.619 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.107 2.532 -6.155 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.197 2.915 -5.913 1.00 0.00 C ATOM 233 OH TYR A 12 -2.045 3.173 -6.967 1.00 0.00 O ATOM 0 H TYR A 12 0.361 4.748 -1.679 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.101 2.641 -1.181 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.439 2.525 -2.856 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.549 1.065 -2.470 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.159 2.885 -2.557 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.978 1.983 -5.286 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.672 3.345 -4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.462 2.430 -7.170 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.568 3.037 -7.812 1.00 0.00 H new ATOM 243 N TYR A 13 2.910 1.997 -0.077 1.00 0.00 N ATOM 244 CA TYR A 13 3.628 1.337 1.014 1.00 0.00 C ATOM 245 C TYR A 13 3.834 -0.144 0.728 1.00 0.00 C ATOM 246 O TYR A 13 3.414 -0.651 -0.314 1.00 0.00 O ATOM 247 CB TYR A 13 2.916 1.522 2.370 1.00 0.00 C ATOM 248 CG TYR A 13 2.191 2.835 2.457 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.740 3.948 1.860 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.945 2.951 3.060 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.092 5.147 1.857 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.282 4.159 3.075 1.00 0.00 C ATOM 253 CZ TYR A 13 0.859 5.257 2.471 1.00 0.00 C ATOM 254 OH TYR A 13 0.197 6.458 2.476 1.00 0.00 O ATOM 0 H TYR A 13 3.517 2.389 -0.797 1.00 0.00 H new ATOM 0 HA TYR A 13 4.604 1.817 1.079 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.208 0.707 2.520 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.649 1.460 3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.706 3.869 1.383 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.492 2.086 3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.539 6.005 1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.681 4.245 3.556 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.227 6.594 3.349 1.00 0.00 H new ATOM 264 N ARG A 14 4.483 -0.838 1.659 1.00 0.00 N ATOM 265 CA ARG A 14 4.743 -2.264 1.508 1.00 0.00 C ATOM 266 C ARG A 14 4.715 -2.968 2.862 1.00 0.00 C ATOM 267 O ARG A 14 5.083 -2.387 3.882 1.00 0.00 O ATOM 268 CB ARG A 14 6.096 -2.491 0.830 1.00 0.00 C ATOM 269 CG ARG A 14 7.203 -1.593 1.358 1.00 0.00 C ATOM 270 CD ARG A 14 7.668 -2.030 2.738 1.00 0.00 C ATOM 271 NE ARG A 14 7.307 -1.060 3.770 1.00 0.00 N ATOM 272 CZ ARG A 14 7.424 -1.290 5.076 1.00 0.00 C ATOM 273 NH1 ARG A 14 7.893 -2.451 5.515 1.00 0.00 N ATOM 274 NH2 ARG A 14 7.071 -0.353 5.946 1.00 0.00 N ATOM 0 H ARG A 14 4.838 -0.434 2.526 1.00 0.00 H new ATOM 0 HA ARG A 14 3.957 -2.686 0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.390 -3.532 0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.987 -2.327 -0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.046 -1.609 0.667 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.847 -0.564 1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.227 -2.997 2.980 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.750 -2.165 2.730 1.00 0.00 H new ATOM 0 HE ARG A 14 6.944 -0.154 3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.167 -3.175 4.850 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.980 -2.620 6.517 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.711 0.542 5.614 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.160 -0.527 6.947 1.00 0.00 H new ATOM 288 N ARG A 15 4.279 -4.223 2.861 1.00 0.00 N ATOM 289 CA ARG A 15 4.202 -5.006 4.089 1.00 0.00 C ATOM 290 C ARG A 15 5.434 -5.893 4.245 1.00 0.00 C ATOM 291 O ARG A 15 6.287 -5.642 5.097 1.00 0.00 O ATOM 292 CB ARG A 15 2.937 -5.866 4.093 1.00 0.00 C ATOM 293 CG ARG A 15 1.663 -5.075 4.342 1.00 0.00 C ATOM 294 CD ARG A 15 1.373 -4.936 5.829 1.00 0.00 C ATOM 295 NE ARG A 15 2.496 -4.347 6.556 1.00 0.00 N ATOM 296 CZ ARG A 15 3.417 -5.054 7.210 1.00 0.00 C ATOM 297 NH1 ARG A 15 3.363 -6.382 7.232 1.00 0.00 N ATOM 298 NH2 ARG A 15 4.399 -4.431 7.847 1.00 0.00 N ATOM 0 H ARG A 15 3.974 -4.720 2.024 1.00 0.00 H new ATOM 0 HA ARG A 15 4.164 -4.314 4.930 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.854 -6.380 3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.033 -6.635 4.860 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.755 -4.085 3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.825 -5.570 3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.487 -4.317 5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.146 -5.917 6.247 1.00 0.00 H new ATOM 0 HE ARG A 15 2.580 -3.330 6.563 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.611 -6.870 6.745 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.073 -6.913 7.736 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.449 -3.412 7.836 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.105 -4.971 8.348 1.00 0.00 H new ATOM 312 N TYR A 16 5.519 -6.931 3.421 1.00 0.00 N ATOM 313 CA TYR A 16 6.646 -7.855 3.468 1.00 0.00 C ATOM 314 C TYR A 16 7.334 -7.945 2.111 1.00 0.00 C ATOM 315 O TYR A 16 8.561 -7.942 2.025 1.00 0.00 O ATOM 316 CB TYR A 16 6.174 -9.243 3.907 1.00 0.00 C ATOM 317 CG TYR A 16 5.041 -9.794 3.069 1.00 0.00 C ATOM 318 CD1 TYR A 16 5.294 -10.456 1.874 1.00 0.00 C ATOM 319 CD2 TYR A 16 3.719 -9.650 3.472 1.00 0.00 C ATOM 320 CE1 TYR A 16 4.261 -10.958 1.105 1.00 0.00 C ATOM 321 CE2 TYR A 16 2.683 -10.151 2.711 1.00 0.00 C ATOM 322 CZ TYR A 16 2.959 -10.804 1.527 1.00 0.00 C ATOM 323 OH TYR A 16 1.928 -11.304 0.765 1.00 0.00 O ATOM 0 H TYR A 16 4.821 -7.154 2.712 1.00 0.00 H new ATOM 0 HA TYR A 16 7.365 -7.476 4.194 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.016 -9.934 3.863 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.854 -9.196 4.948 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.314 -10.580 1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.499 -9.137 4.397 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.474 -11.469 0.177 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.661 -10.033 3.040 1.00 0.00 H new ATOM 0 HH TYR A 16 1.073 -11.112 1.205 1.00 0.00 H new ATOM 333 N ARG A 17 6.536 -8.021 1.050 1.00 0.00 N ATOM 334 CA ARG A 17 7.070 -8.110 -0.304 1.00 0.00 C ATOM 335 C ARG A 17 7.089 -6.738 -0.973 1.00 0.00 C ATOM 336 O ARG A 17 6.197 -5.919 -0.666 1.00 0.00 O ATOM 337 CB ARG A 17 6.240 -9.085 -1.139 1.00 0.00 C ATOM 338 CG ARG A 17 4.799 -8.645 -1.336 1.00 0.00 C ATOM 339 CD ARG A 17 4.276 -9.054 -2.704 1.00 0.00 C ATOM 340 NE ARG A 17 3.962 -10.479 -2.765 1.00 0.00 N ATOM 341 CZ ARG A 17 2.866 -11.019 -2.237 1.00 0.00 C ATOM 342 NH1 ARG A 17 1.979 -10.258 -1.608 1.00 0.00 N ATOM 343 NH2 ARG A 17 2.656 -12.325 -2.337 1.00 0.00 N ATOM 344 OXT ARG A 17 7.995 -6.496 -1.796 1.00 0.00 O ATOM 0 H ARG A 17 5.517 -8.023 1.102 1.00 0.00 H new ATOM 0 HA ARG A 17 8.094 -8.478 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.711 -9.206 -2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.250 -10.063 -0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.173 -9.085 -0.559 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.729 -7.563 -1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.383 -8.475 -2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.020 -8.814 -3.463 1.00 0.00 H new ATOM 0 HE ARG A 17 4.621 -11.096 -3.240 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.135 -9.253 -1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.141 -10.678 -1.206 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.334 -12.915 -2.818 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.816 -12.739 -1.932 1.00 0.00 H new TER 358 ARG A 17