USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 22 TYR OH : rot 150:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.00114 X(o=-0.0011,f=-0.19) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.544 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00191 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0.24 X(o=0.24,f=0) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 2.773 7.391 -5.623 1.00 0.00 N ATOM 83 CA LEU A 7 2.290 7.215 -4.256 1.00 0.00 C ATOM 84 C LEU A 7 3.453 7.091 -3.277 1.00 0.00 C ATOM 85 O LEU A 7 4.091 6.042 -3.200 1.00 0.00 O ATOM 86 CB LEU A 7 1.410 5.961 -4.140 1.00 0.00 C ATOM 87 CG LEU A 7 1.563 4.938 -5.274 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.658 3.521 -4.719 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.407 5.049 -6.258 1.00 0.00 C ATOM 0 HA LEU A 7 1.699 8.097 -4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.636 5.466 -3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.367 6.274 -4.095 1.00 0.00 H new ATOM 0 HG LEU A 7 2.489 5.159 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.766 2.814 -5.542 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.523 3.446 -4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.753 3.289 -4.158 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.535 4.315 -7.054 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.532 4.861 -5.738 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.390 6.051 -6.687 1.00 0.00 H new ATOM 101 N PRO A 8 3.735 8.144 -2.491 1.00 0.00 N ATOM 102 CA PRO A 8 4.813 8.097 -1.505 1.00 0.00 C ATOM 103 C PRO A 8 4.695 6.845 -0.645 1.00 0.00 C ATOM 104 O PRO A 8 3.669 6.167 -0.676 1.00 0.00 O ATOM 105 CB PRO A 8 4.587 9.357 -0.668 1.00 0.00 C ATOM 106 CG PRO A 8 3.871 10.293 -1.578 1.00 0.00 C ATOM 107 CD PRO A 8 3.021 9.434 -2.477 1.00 0.00 C ATOM 0 HA PRO A 8 5.805 8.062 -1.955 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.996 9.140 0.222 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.532 9.781 -0.328 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.256 10.992 -1.012 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.576 10.887 -2.159 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.007 9.328 -2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.938 9.858 -3.478 1.00 0.00 H new ATOM 115 N PRO A 9 5.729 6.509 0.136 1.00 0.00 N ATOM 116 CA PRO A 9 5.697 5.324 0.989 1.00 0.00 C ATOM 117 C PRO A 9 4.443 5.286 1.857 1.00 0.00 C ATOM 118 O PRO A 9 3.911 6.326 2.243 1.00 0.00 O ATOM 119 CB PRO A 9 6.963 5.447 1.851 1.00 0.00 C ATOM 120 CG PRO A 9 7.476 6.833 1.621 1.00 0.00 C ATOM 121 CD PRO A 9 6.995 7.239 0.257 1.00 0.00 C ATOM 0 HA PRO A 9 5.672 4.402 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.737 5.283 2.905 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.706 4.702 1.565 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.104 7.517 2.384 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.564 6.858 1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.851 8.317 0.182 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.702 6.957 -0.523 1.00 0.00 H new ATOM 129 N GLY A 10 3.966 4.081 2.136 1.00 0.00 N ATOM 130 CA GLY A 10 2.763 3.922 2.931 1.00 0.00 C ATOM 131 C GLY A 10 1.621 3.396 2.088 1.00 0.00 C ATOM 132 O GLY A 10 0.953 2.431 2.459 1.00 0.00 O ATOM 0 H GLY A 10 4.392 3.208 1.825 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.956 3.237 3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.484 4.880 3.371 1.00 0.00 H new ATOM 136 N TRP A 11 1.416 4.026 0.935 1.00 0.00 N ATOM 137 CA TRP A 11 0.370 3.617 0.008 1.00 0.00 C ATOM 138 C TRP A 11 0.985 2.841 -1.150 1.00 0.00 C ATOM 139 O TRP A 11 1.963 3.283 -1.746 1.00 0.00 O ATOM 140 CB TRP A 11 -0.379 4.835 -0.536 1.00 0.00 C ATOM 141 CG TRP A 11 -1.759 4.514 -1.017 1.00 0.00 C ATOM 142 CD1 TRP A 11 -2.893 4.405 -0.266 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.146 4.252 -2.368 1.00 0.00 C ATOM 144 NE1 TRP A 11 -3.963 4.090 -1.070 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.527 3.991 -2.366 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.453 4.214 -3.577 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.227 3.695 -3.533 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.147 3.920 -4.732 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.519 3.665 -4.704 1.00 0.00 C ATOM 0 H TRP A 11 1.965 4.826 0.621 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.337 2.983 0.543 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.441 5.593 0.244 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.193 5.268 -1.357 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.943 4.546 0.804 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.923 3.953 -0.754 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.392 4.411 -3.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.288 3.497 -3.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.620 3.887 -5.674 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.033 3.439 -5.626 1.00 0.00 H new ATOM 160 N GLU A 12 0.418 1.682 -1.460 1.00 0.00 N ATOM 161 CA GLU A 12 0.935 0.859 -2.546 1.00 0.00 C ATOM 162 C GLU A 12 -0.173 0.033 -3.194 1.00 0.00 C ATOM 163 O GLU A 12 -0.475 -1.069 -2.748 1.00 0.00 O ATOM 164 CB GLU A 12 2.038 -0.060 -2.021 1.00 0.00 C ATOM 165 CG GLU A 12 2.812 -0.763 -3.120 1.00 0.00 C ATOM 166 CD GLU A 12 4.309 -0.545 -3.015 1.00 0.00 C ATOM 167 OE1 GLU A 12 4.861 -0.737 -1.911 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.929 -0.179 -4.035 1.00 0.00 O ATOM 0 H GLU A 12 -0.393 1.293 -0.979 1.00 0.00 H new ATOM 0 HA GLU A 12 1.347 1.521 -3.307 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.731 0.525 -1.416 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.595 -0.808 -1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.601 -1.832 -3.080 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.464 -0.405 -4.089 1.00 0.00 H new ATOM 175 N ARG A 13 -0.771 0.570 -4.253 1.00 0.00 N ATOM 176 CA ARG A 13 -1.840 -0.129 -4.961 1.00 0.00 C ATOM 177 C ARG A 13 -1.387 -0.534 -6.358 1.00 0.00 C ATOM 178 O ARG A 13 -1.033 0.313 -7.177 1.00 0.00 O ATOM 179 CB ARG A 13 -3.086 0.753 -5.052 1.00 0.00 C ATOM 180 CG ARG A 13 -4.344 -0.007 -5.440 1.00 0.00 C ATOM 181 CD ARG A 13 -5.294 0.865 -6.245 1.00 0.00 C ATOM 182 NE ARG A 13 -6.673 0.390 -6.168 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.474 0.603 -5.127 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.037 1.280 -4.072 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.715 0.139 -5.139 1.00 0.00 N ATOM 0 H ARG A 13 -0.535 1.484 -4.639 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.085 -1.031 -4.400 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.248 1.239 -4.090 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.909 1.543 -5.782 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.074 -0.887 -6.023 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.848 -0.363 -4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.243 1.890 -5.879 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.975 0.883 -7.287 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.044 -0.136 -6.959 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.083 1.640 -4.057 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.655 1.440 -3.277 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.057 -0.382 -5.947 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.328 0.303 -4.341 1.00 0.00 H new ATOM 199 N ARG A 14 -1.394 -1.837 -6.622 1.00 0.00 N ATOM 200 CA ARG A 14 -0.976 -2.354 -7.917 1.00 0.00 C ATOM 201 C ARG A 14 -1.720 -3.642 -8.253 1.00 0.00 C ATOM 202 O ARG A 14 -2.496 -4.152 -7.445 1.00 0.00 O ATOM 203 CB ARG A 14 0.536 -2.610 -7.930 1.00 0.00 C ATOM 204 CG ARG A 14 1.314 -1.818 -6.884 1.00 0.00 C ATOM 205 CD ARG A 14 1.139 -2.393 -5.484 1.00 0.00 C ATOM 206 NE ARG A 14 1.027 -3.851 -5.482 1.00 0.00 N ATOM 207 CZ ARG A 14 2.061 -4.677 -5.322 1.00 0.00 C ATOM 208 NH1 ARG A 14 3.293 -4.200 -5.192 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.862 -5.988 -5.297 1.00 0.00 N ATOM 0 H ARG A 14 -1.685 -2.552 -5.956 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.217 -1.605 -8.671 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.714 -3.673 -7.771 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.926 -2.366 -8.918 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.372 -1.815 -7.145 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.981 -0.780 -6.894 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.987 -2.097 -4.866 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.247 -1.964 -5.028 1.00 0.00 H new ATOM 0 HE ARG A 14 0.102 -4.261 -5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.455 -3.193 -5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.078 -4.840 -5.070 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.919 -6.363 -5.400 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.652 -6.622 -5.175 1.00 0.00 H new ATOM 223 N VAL A 15 -1.474 -4.166 -9.450 1.00 0.00 N ATOM 224 CA VAL A 15 -2.117 -5.396 -9.895 1.00 0.00 C ATOM 225 C VAL A 15 -1.115 -6.544 -9.967 1.00 0.00 C ATOM 226 O VAL A 15 -0.026 -6.395 -10.522 1.00 0.00 O ATOM 227 CB VAL A 15 -2.779 -5.217 -11.275 1.00 0.00 C ATOM 228 CG1 VAL A 15 -1.737 -4.897 -12.337 1.00 0.00 C ATOM 229 CG2 VAL A 15 -3.573 -6.458 -11.655 1.00 0.00 C ATOM 0 H VAL A 15 -0.833 -3.757 -10.129 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.887 -5.635 -9.161 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.470 -4.376 -11.214 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.227 -4.775 -13.303 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.220 -3.974 -12.073 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.016 -5.712 -12.397 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.032 -6.311 -12.632 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.906 -7.319 -11.693 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.350 -6.634 -10.912 1.00 0.00 H new ATOM 239 N ASP A 16 -1.491 -7.689 -9.407 1.00 0.00 N ATOM 240 CA ASP A 16 -0.624 -8.860 -9.414 1.00 0.00 C ATOM 241 C ASP A 16 -0.391 -9.347 -10.840 1.00 0.00 C ATOM 242 O ASP A 16 -1.038 -8.879 -11.778 1.00 0.00 O ATOM 243 CB ASP A 16 -1.236 -9.981 -8.572 1.00 0.00 C ATOM 244 CG ASP A 16 -2.576 -10.443 -9.109 1.00 0.00 C ATOM 245 OD1 ASP A 16 -3.356 -9.586 -9.577 1.00 0.00 O ATOM 246 OD2 ASP A 16 -2.846 -11.662 -9.063 1.00 0.00 O ATOM 0 H ASP A 16 -2.389 -7.830 -8.944 1.00 0.00 H new ATOM 0 HA ASP A 16 0.335 -8.577 -8.981 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.549 -10.826 -8.543 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.359 -9.635 -7.546 1.00 0.00 H new ATOM 289 N ARG A 20 -5.976 -8.988 -9.722 1.00 0.00 N ATOM 290 CA ARG A 20 -6.622 -7.683 -9.752 1.00 0.00 C ATOM 291 C ARG A 20 -5.772 -6.644 -9.029 1.00 0.00 C ATOM 292 O ARG A 20 -4.770 -6.975 -8.397 1.00 0.00 O ATOM 293 CB ARG A 20 -8.008 -7.767 -9.112 1.00 0.00 C ATOM 294 CG ARG A 20 -9.146 -7.709 -10.119 1.00 0.00 C ATOM 295 CD ARG A 20 -9.262 -6.333 -10.752 1.00 0.00 C ATOM 296 NE ARG A 20 -10.150 -6.340 -11.913 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.708 -5.246 -12.426 1.00 0.00 C ATOM 298 NH1 ARG A 20 -10.474 -4.056 -11.887 1.00 0.00 N ATOM 299 NH2 ARG A 20 -11.504 -5.342 -13.482 1.00 0.00 N ATOM 0 HA ARG A 20 -6.730 -7.376 -10.792 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.082 -8.695 -8.545 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.121 -6.949 -8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.983 -8.455 -10.896 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.084 -7.963 -9.625 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.636 -5.624 -10.013 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.273 -5.988 -11.053 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.354 -7.236 -12.356 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.863 -3.976 -11.074 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.905 -3.222 -12.286 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.688 -6.254 -13.901 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.932 -4.504 -13.876 1.00 0.00 H new ATOM 313 N ILE A 21 -6.181 -5.383 -9.127 1.00 0.00 N ATOM 314 CA ILE A 21 -5.456 -4.296 -8.484 1.00 0.00 C ATOM 315 C ILE A 21 -5.906 -4.117 -7.039 1.00 0.00 C ATOM 316 O ILE A 21 -7.057 -3.771 -6.776 1.00 0.00 O ATOM 317 CB ILE A 21 -5.647 -2.959 -9.231 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.547 -3.162 -10.746 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.619 -1.940 -8.760 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.671 -2.504 -11.516 1.00 0.00 C ATOM 0 H ILE A 21 -7.010 -5.090 -9.645 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.401 -4.569 -8.510 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.644 -2.579 -9.005 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.595 -2.764 -11.096 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.545 -4.230 -10.963 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.765 -1.002 -9.295 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.739 -1.770 -7.690 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.616 -2.318 -8.957 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.538 -2.688 -12.582 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.625 -2.919 -11.193 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.661 -1.430 -11.329 1.00 0.00 H new ATOM 332 N TYR A 22 -4.992 -4.350 -6.104 1.00 0.00 N ATOM 333 CA TYR A 22 -5.297 -4.207 -4.687 1.00 0.00 C ATOM 334 C TYR A 22 -4.389 -3.163 -4.049 1.00 0.00 C ATOM 335 O TYR A 22 -3.236 -2.999 -4.450 1.00 0.00 O ATOM 336 CB TYR A 22 -5.152 -5.552 -3.969 1.00 0.00 C ATOM 337 CG TYR A 22 -3.888 -6.302 -4.332 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.634 -5.787 -4.021 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.950 -7.529 -4.984 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.479 -6.472 -4.352 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.799 -8.219 -5.317 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.568 -7.687 -4.998 1.00 0.00 C ATOM 343 OH TYR A 22 -0.420 -8.370 -5.329 1.00 0.00 O ATOM 0 H TYR A 22 -4.034 -4.639 -6.303 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.330 -3.873 -4.589 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.167 -5.383 -2.892 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.014 -6.175 -4.206 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.561 -4.837 -3.513 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.913 -7.950 -5.234 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.513 -6.058 -4.106 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.864 -9.170 -5.825 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.599 -9.333 -5.323 1.00 0.00 H new ATOM 353 N TYR A 23 -4.918 -2.457 -3.061 1.00 0.00 N ATOM 354 CA TYR A 23 -4.160 -1.423 -2.371 1.00 0.00 C ATOM 355 C TYR A 23 -3.453 -2.006 -1.150 1.00 0.00 C ATOM 356 O TYR A 23 -4.038 -2.125 -0.073 1.00 0.00 O ATOM 357 CB TYR A 23 -5.098 -0.267 -1.987 1.00 0.00 C ATOM 358 CG TYR A 23 -4.771 0.432 -0.684 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.462 0.765 -0.352 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.777 0.762 0.211 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.170 1.406 0.837 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.494 1.403 1.402 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.187 1.723 1.710 1.00 0.00 C ATOM 364 OH TYR A 23 -3.900 2.362 2.894 1.00 0.00 O ATOM 0 H TYR A 23 -5.871 -2.581 -2.718 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.390 -1.031 -3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.084 0.471 -2.789 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.116 -0.653 -1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.661 0.519 -1.034 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.801 0.514 -0.027 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.148 1.657 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.290 1.652 2.088 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.730 2.514 3.393 1.00 0.00 H new ATOM 374 N VAL A 24 -2.189 -2.367 -1.336 1.00 0.00 N ATOM 375 CA VAL A 24 -1.386 -2.936 -0.263 1.00 0.00 C ATOM 376 C VAL A 24 -0.592 -1.852 0.455 1.00 0.00 C ATOM 377 O VAL A 24 -0.203 -0.850 -0.144 1.00 0.00 O ATOM 378 CB VAL A 24 -0.430 -4.027 -0.795 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.377 -3.511 -1.974 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.494 -4.530 0.304 1.00 0.00 C ATOM 0 H VAL A 24 -1.697 -2.275 -2.225 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.072 -3.398 0.448 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.039 -4.865 -1.135 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.043 -4.297 -2.331 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.299 -3.216 -2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.967 -2.650 -1.662 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.155 -5.297 -0.099 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.090 -3.701 0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.100 -4.953 1.114 1.00 0.00 H new ATOM 390 N ASP A 25 -0.365 -2.055 1.747 1.00 0.00 N ATOM 391 CA ASP A 25 0.373 -1.091 2.554 1.00 0.00 C ATOM 392 C ASP A 25 1.852 -1.458 2.631 1.00 0.00 C ATOM 393 O ASP A 25 2.214 -2.520 3.136 1.00 0.00 O ATOM 394 CB ASP A 25 -0.219 -1.018 3.961 1.00 0.00 C ATOM 395 CG ASP A 25 0.155 0.263 4.681 1.00 0.00 C ATOM 396 OD1 ASP A 25 1.304 0.361 5.158 1.00 0.00 O ATOM 397 OD2 ASP A 25 -0.702 1.167 4.766 1.00 0.00 O ATOM 0 H ASP A 25 -0.681 -2.879 2.259 1.00 0.00 H new ATOM 0 HA ASP A 25 0.286 -0.115 2.077 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.305 -1.093 3.900 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.127 -1.872 4.542 1.00 0.00 H new ATOM 402 N HIS A 26 2.700 -0.567 2.130 1.00 0.00 N ATOM 403 CA HIS A 26 4.140 -0.791 2.145 1.00 0.00 C ATOM 404 C HIS A 26 4.700 -0.600 3.550 1.00 0.00 C ATOM 405 O HIS A 26 5.671 -1.251 3.938 1.00 0.00 O ATOM 406 CB HIS A 26 4.833 0.166 1.174 1.00 0.00 C ATOM 407 CG HIS A 26 6.296 -0.104 1.007 1.00 0.00 C ATOM 408 ND1 HIS A 26 6.850 -1.362 1.128 1.00 0.00 N ATOM 409 CD2 HIS A 26 7.325 0.730 0.726 1.00 0.00 C ATOM 410 CE1 HIS A 26 8.154 -1.290 0.929 1.00 0.00 C ATOM 411 NE2 HIS A 26 8.468 -0.031 0.684 1.00 0.00 N ATOM 0 H HIS A 26 2.415 0.317 1.709 1.00 0.00 H new ATOM 0 HA HIS A 26 4.330 -1.817 1.831 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.346 0.098 0.201 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.699 1.188 1.527 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.259 1.796 0.565 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.845 -2.119 0.961 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.407 0.320 0.494 1.00 0.00 H new ATOM 420 N PHE A 27 4.077 0.294 4.310 1.00 0.00 N ATOM 421 CA PHE A 27 4.508 0.572 5.675 1.00 0.00 C ATOM 422 C PHE A 27 4.351 -0.661 6.561 1.00 0.00 C ATOM 423 O PHE A 27 5.008 -0.779 7.595 1.00 0.00 O ATOM 424 CB PHE A 27 3.706 1.739 6.255 1.00 0.00 C ATOM 425 CG PHE A 27 4.562 2.811 6.867 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.256 3.703 6.066 1.00 0.00 C ATOM 427 CD2 PHE A 27 4.672 2.926 8.244 1.00 0.00 C ATOM 428 CE1 PHE A 27 6.044 4.690 6.628 1.00 0.00 C ATOM 429 CE2 PHE A 27 5.457 3.912 8.810 1.00 0.00 C ATOM 430 CZ PHE A 27 6.145 4.795 8.001 1.00 0.00 C ATOM 0 H PHE A 27 3.271 0.839 4.003 1.00 0.00 H new ATOM 0 HA PHE A 27 5.564 0.842 5.648 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.097 2.179 5.465 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.020 1.357 7.011 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.181 3.627 4.991 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.138 2.237 8.882 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.581 5.379 5.993 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.533 3.992 9.884 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.760 5.566 8.441 1.00 0.00 H new ATOM 440 N THR A 28 3.475 -1.578 6.153 1.00 0.00 N ATOM 441 CA THR A 28 3.239 -2.796 6.917 1.00 0.00 C ATOM 442 C THR A 28 3.446 -4.039 6.050 1.00 0.00 C ATOM 443 O THR A 28 4.557 -4.562 5.966 1.00 0.00 O ATOM 444 CB THR A 28 1.826 -2.784 7.510 1.00 0.00 C ATOM 445 OG1 THR A 28 0.953 -2.008 6.709 1.00 0.00 O ATOM 446 CG2 THR A 28 1.773 -2.231 8.917 1.00 0.00 C ATOM 0 H THR A 28 2.920 -1.499 5.301 1.00 0.00 H new ATOM 0 HA THR A 28 3.962 -2.832 7.732 1.00 0.00 H new ATOM 0 HB THR A 28 1.514 -3.828 7.536 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.056 -2.014 7.103 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.744 -2.251 9.277 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.398 -2.839 9.571 1.00 0.00 H new ATOM 0 HG23 THR A 28 2.138 -1.204 8.918 1.00 0.00 H new ATOM 454 N ARG A 29 2.374 -4.510 5.406 1.00 0.00 N ATOM 455 CA ARG A 29 2.448 -5.694 4.546 1.00 0.00 C ATOM 456 C ARG A 29 1.056 -6.159 4.127 1.00 0.00 C ATOM 457 O ARG A 29 0.894 -6.780 3.077 1.00 0.00 O ATOM 458 CB ARG A 29 3.175 -6.840 5.260 1.00 0.00 C ATOM 459 CG ARG A 29 2.622 -7.141 6.645 1.00 0.00 C ATOM 460 CD ARG A 29 3.654 -6.883 7.732 1.00 0.00 C ATOM 461 NE ARG A 29 4.839 -7.722 7.572 1.00 0.00 N ATOM 462 CZ ARG A 29 5.792 -7.842 8.496 1.00 0.00 C ATOM 463 NH1 ARG A 29 5.699 -7.182 9.644 1.00 0.00 N ATOM 464 NH2 ARG A 29 6.838 -8.625 8.272 1.00 0.00 N ATOM 0 H ARG A 29 1.446 -4.090 5.464 1.00 0.00 H new ATOM 0 HA ARG A 29 3.008 -5.414 3.654 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.108 -7.739 4.648 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.233 -6.591 5.346 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.741 -6.526 6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.299 -8.181 6.690 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.947 -5.833 7.711 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.207 -7.070 8.708 1.00 0.00 H new ATOM 0 HE ARG A 29 4.943 -8.246 6.703 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.895 -6.580 9.822 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.431 -7.277 10.348 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.914 -9.136 7.392 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.567 -8.717 8.979 1.00 0.00 H new ATOM 478 N THR A 30 0.054 -5.860 4.949 1.00 0.00 N ATOM 479 CA THR A 30 -1.317 -6.259 4.650 1.00 0.00 C ATOM 480 C THR A 30 -1.853 -5.473 3.463 1.00 0.00 C ATOM 481 O THR A 30 -1.268 -4.468 3.060 1.00 0.00 O ATOM 482 CB THR A 30 -2.219 -6.030 5.860 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.600 -6.500 7.045 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.564 -6.716 5.738 1.00 0.00 C ATOM 0 H THR A 30 0.165 -5.346 5.823 1.00 0.00 H new ATOM 0 HA THR A 30 -1.313 -7.321 4.405 1.00 0.00 H new ATOM 0 HB THR A 30 -2.380 -4.953 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.193 -6.342 7.809 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.157 -6.514 6.630 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.088 -6.337 4.860 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.416 -7.791 5.636 1.00 0.00 H new ATOM 492 N THR A 31 -2.964 -5.934 2.904 1.00 0.00 N ATOM 493 CA THR A 31 -3.562 -5.262 1.761 1.00 0.00 C ATOM 494 C THR A 31 -5.027 -4.959 1.980 1.00 0.00 C ATOM 495 O THR A 31 -5.687 -5.554 2.833 1.00 0.00 O ATOM 496 CB THR A 31 -3.448 -6.113 0.501 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.141 -6.636 0.349 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.801 -5.351 -0.762 1.00 0.00 C ATOM 0 H THR A 31 -3.465 -6.764 3.221 1.00 0.00 H new ATOM 0 HA THR A 31 -3.012 -4.329 1.642 1.00 0.00 H new ATOM 0 HB THR A 31 -4.168 -6.921 0.634 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.098 -7.178 -0.466 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.701 -6.010 -1.624 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.829 -4.993 -0.696 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.128 -4.501 -0.874 1.00 0.00 H new ATOM 506 N THR A 32 -5.530 -4.051 1.165 1.00 0.00 N ATOM 507 CA THR A 32 -6.919 -3.675 1.205 1.00 0.00 C ATOM 508 C THR A 32 -7.454 -3.582 -0.217 1.00 0.00 C ATOM 509 O THR A 32 -6.943 -2.825 -1.046 1.00 0.00 O ATOM 510 CB THR A 32 -7.107 -2.357 1.952 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.722 -2.572 3.209 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.944 -1.352 1.196 1.00 0.00 C ATOM 0 H THR A 32 -4.983 -3.557 0.460 1.00 0.00 H new ATOM 0 HA THR A 32 -7.481 -4.436 1.747 1.00 0.00 H new ATOM 0 HB THR A 32 -6.102 -1.951 2.070 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.831 -1.715 3.671 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.037 -0.439 1.785 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.465 -1.123 0.244 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.935 -1.768 1.013 1.00 0.00 H new ATOM 520 N TRP A 33 -8.462 -4.378 -0.492 1.00 0.00 N ATOM 521 CA TRP A 33 -9.070 -4.434 -1.802 1.00 0.00 C ATOM 522 C TRP A 33 -10.291 -5.350 -1.764 1.00 0.00 C ATOM 523 O TRP A 33 -11.251 -5.170 -2.513 1.00 0.00 O ATOM 524 CB TRP A 33 -8.046 -4.962 -2.802 1.00 0.00 C ATOM 525 CG TRP A 33 -7.921 -6.455 -2.789 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.226 -7.316 -3.803 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.466 -7.260 -1.699 1.00 0.00 C ATOM 528 NE1 TRP A 33 -7.989 -8.611 -3.406 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.521 -8.602 -2.118 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.016 -6.975 -0.407 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.145 -9.653 -1.288 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.644 -8.018 0.413 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.711 -9.340 -0.029 1.00 0.00 C ATOM 0 H TRP A 33 -8.885 -5.008 0.190 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.391 -3.437 -2.105 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.325 -4.636 -3.804 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.074 -4.521 -2.583 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.598 -7.024 -4.774 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.137 -9.443 -3.977 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.961 -5.955 -0.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.194 -10.678 -1.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.295 -7.809 1.414 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.413 -10.135 0.639 1.00 0.00 H new ATOM 544 N GLN A 34 -10.224 -6.341 -0.876 1.00 0.00 N ATOM 545 CA GLN A 34 -11.297 -7.311 -0.710 1.00 0.00 C ATOM 546 C GLN A 34 -12.339 -6.804 0.282 1.00 0.00 C ATOM 547 O GLN A 34 -12.136 -5.787 0.944 1.00 0.00 O ATOM 548 CB GLN A 34 -10.721 -8.650 -0.230 1.00 0.00 C ATOM 549 CG GLN A 34 -11.228 -9.848 -1.015 1.00 0.00 C ATOM 550 CD GLN A 34 -11.039 -11.154 -0.269 1.00 0.00 C ATOM 551 OE1 GLN A 34 -11.987 -11.709 0.288 1.00 0.00 O ATOM 552 NE2 GLN A 34 -9.809 -11.654 -0.253 1.00 0.00 N ATOM 0 H GLN A 34 -9.428 -6.491 -0.256 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.784 -7.454 -1.674 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.634 -8.614 -0.300 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.968 -8.785 0.823 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.286 -9.711 -1.238 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.705 -9.900 -1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -9.052 -11.162 -0.728 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.621 -12.530 0.234 1.00 0.00 H new