USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 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 116:sc= -1.6 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= 0.00404 X(o=0.004,f=-0.049) USER MOD Single : A 28 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0368 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.385 X(o=-0.38,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 2.199 7.799 -5.562 1.00 0.00 N ATOM 83 CA LEU A 7 1.927 7.362 -4.197 1.00 0.00 C ATOM 84 C LEU A 7 3.217 7.130 -3.421 1.00 0.00 C ATOM 85 O LEU A 7 3.784 6.040 -3.467 1.00 0.00 O ATOM 86 CB LEU A 7 1.102 6.071 -4.188 1.00 0.00 C ATOM 87 CG LEU A 7 1.357 5.121 -5.366 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.597 3.695 -4.878 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.194 5.155 -6.346 1.00 0.00 C ATOM 0 HA LEU A 7 1.360 8.159 -3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.306 5.536 -3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.045 6.335 -4.178 1.00 0.00 H new ATOM 0 HG LEU A 7 2.255 5.461 -5.881 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.775 3.043 -5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.466 3.677 -4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.721 3.345 -4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.395 4.474 -7.173 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.720 4.847 -5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.072 6.168 -6.731 1.00 0.00 H new ATOM 101 N PRO A 8 3.691 8.142 -2.675 1.00 0.00 N ATOM 102 CA PRO A 8 4.906 8.006 -1.876 1.00 0.00 C ATOM 103 C PRO A 8 4.837 6.758 -1.003 1.00 0.00 C ATOM 104 O PRO A 8 3.807 6.085 -0.964 1.00 0.00 O ATOM 105 CB PRO A 8 4.913 9.271 -1.015 1.00 0.00 C ATOM 106 CG PRO A 8 4.120 10.263 -1.792 1.00 0.00 C ATOM 107 CD PRO A 8 3.074 9.474 -2.533 1.00 0.00 C ATOM 0 HA PRO A 8 5.806 7.902 -2.482 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.468 9.087 -0.037 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.929 9.626 -0.841 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.659 10.997 -1.131 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.756 10.814 -2.485 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.137 9.426 -1.977 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.847 9.918 -3.502 1.00 0.00 H new ATOM 115 N PRO A 9 5.919 6.420 -0.290 1.00 0.00 N ATOM 116 CA PRO A 9 5.935 5.237 0.569 1.00 0.00 C ATOM 117 C PRO A 9 4.703 5.170 1.467 1.00 0.00 C ATOM 118 O PRO A 9 4.113 6.196 1.808 1.00 0.00 O ATOM 119 CB PRO A 9 7.207 5.418 1.397 1.00 0.00 C ATOM 120 CG PRO A 9 8.102 6.245 0.538 1.00 0.00 C ATOM 121 CD PRO A 9 7.200 7.149 -0.262 1.00 0.00 C ATOM 0 HA PRO A 9 5.920 4.308 -0.001 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.996 5.915 2.344 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.664 4.458 1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.796 6.826 1.145 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.703 5.615 -0.118 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.095 8.128 0.206 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.588 7.317 -1.267 1.00 0.00 H new ATOM 129 N GLY A 10 4.307 3.956 1.828 1.00 0.00 N ATOM 130 CA GLY A 10 3.134 3.773 2.661 1.00 0.00 C ATOM 131 C GLY A 10 1.971 3.223 1.861 1.00 0.00 C ATOM 132 O GLY A 10 1.447 2.152 2.166 1.00 0.00 O ATOM 0 H GLY A 10 4.779 3.093 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.369 3.093 3.479 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.852 4.726 3.109 1.00 0.00 H new ATOM 136 N TRP A 11 1.587 3.950 0.817 1.00 0.00 N ATOM 137 CA TRP A 11 0.501 3.526 -0.058 1.00 0.00 C ATOM 138 C TRP A 11 1.066 2.725 -1.223 1.00 0.00 C ATOM 139 O TRP A 11 2.050 3.128 -1.839 1.00 0.00 O ATOM 140 CB TRP A 11 -0.267 4.741 -0.590 1.00 0.00 C ATOM 141 CG TRP A 11 -1.668 4.424 -1.011 1.00 0.00 C ATOM 142 CD1 TRP A 11 -2.772 4.332 -0.211 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.112 4.157 -2.341 1.00 0.00 C ATOM 144 NE1 TRP A 11 -3.876 4.019 -0.971 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.494 3.908 -2.281 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.470 4.107 -3.575 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.242 3.612 -3.418 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.210 3.813 -4.700 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.582 3.569 -4.616 1.00 0.00 C ATOM 0 H TRP A 11 2.014 4.839 0.556 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.186 2.903 0.514 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.293 5.511 0.181 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.273 5.159 -1.439 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.777 4.482 0.858 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.824 3.891 -0.616 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.409 4.296 -3.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.304 3.423 -3.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.721 3.771 -5.662 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.134 3.341 -5.516 1.00 0.00 H new ATOM 160 N GLU A 12 0.456 1.583 -1.514 1.00 0.00 N ATOM 161 CA GLU A 12 0.930 0.732 -2.599 1.00 0.00 C ATOM 162 C GLU A 12 -0.211 -0.057 -3.235 1.00 0.00 C ATOM 163 O GLU A 12 -0.582 -1.118 -2.745 1.00 0.00 O ATOM 164 CB GLU A 12 1.995 -0.226 -2.066 1.00 0.00 C ATOM 165 CG GLU A 12 2.668 -1.047 -3.146 1.00 0.00 C ATOM 166 CD GLU A 12 3.327 -0.187 -4.206 1.00 0.00 C ATOM 167 OE1 GLU A 12 2.625 0.236 -5.149 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.546 0.064 -4.092 1.00 0.00 O ATOM 0 H GLU A 12 -0.361 1.226 -1.019 1.00 0.00 H new ATOM 0 HA GLU A 12 1.359 1.371 -3.371 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.753 0.347 -1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.536 -0.900 -1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.418 -1.695 -2.691 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.930 -1.696 -3.617 1.00 0.00 H new ATOM 175 N ARG A 13 -0.759 0.459 -4.331 1.00 0.00 N ATOM 176 CA ARG A 13 -1.855 -0.215 -5.024 1.00 0.00 C ATOM 177 C ARG A 13 -1.483 -0.541 -6.466 1.00 0.00 C ATOM 178 O ARG A 13 -1.291 0.358 -7.286 1.00 0.00 O ATOM 179 CB ARG A 13 -3.112 0.652 -5.004 1.00 0.00 C ATOM 180 CG ARG A 13 -4.373 -0.094 -5.410 1.00 0.00 C ATOM 181 CD ARG A 13 -5.206 0.710 -6.398 1.00 0.00 C ATOM 182 NE ARG A 13 -4.586 0.763 -7.718 1.00 0.00 N ATOM 183 CZ ARG A 13 -5.191 1.246 -8.801 1.00 0.00 C ATOM 184 NH1 ARG A 13 -6.428 1.720 -8.723 1.00 0.00 N ATOM 185 NH2 ARG A 13 -4.555 1.257 -9.966 1.00 0.00 N ATOM 0 H ARG A 13 -0.465 1.337 -4.758 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.051 -1.149 -4.498 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.247 1.058 -4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.969 1.499 -5.675 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.103 -1.051 -5.856 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.969 -0.312 -4.524 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.198 0.267 -6.481 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.340 1.723 -6.019 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.634 0.410 -7.817 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.920 1.716 -7.830 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.886 2.089 -9.556 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.603 0.896 -10.031 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.018 1.627 -10.796 1.00 0.00 H new ATOM 199 N ARG A 14 -1.389 -1.832 -6.772 1.00 0.00 N ATOM 200 CA ARG A 14 -1.045 -2.275 -8.119 1.00 0.00 C ATOM 201 C ARG A 14 -1.686 -3.627 -8.421 1.00 0.00 C ATOM 202 O ARG A 14 -2.528 -4.109 -7.664 1.00 0.00 O ATOM 203 CB ARG A 14 0.475 -2.374 -8.288 1.00 0.00 C ATOM 204 CG ARG A 14 1.271 -1.549 -7.285 1.00 0.00 C ATOM 205 CD ARG A 14 1.271 -2.174 -5.894 1.00 0.00 C ATOM 206 NE ARG A 14 1.072 -3.626 -5.920 1.00 0.00 N ATOM 207 CZ ARG A 14 1.871 -4.502 -5.307 1.00 0.00 C ATOM 208 NH1 ARG A 14 2.928 -4.090 -4.618 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.607 -5.799 -5.383 1.00 0.00 N ATOM 0 H ARG A 14 -1.546 -2.589 -6.106 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.429 -1.536 -8.822 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.772 -3.419 -8.198 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.739 -2.053 -9.296 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.298 -1.447 -7.635 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.852 -0.544 -7.230 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.217 -1.951 -5.401 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.484 -1.715 -5.295 1.00 0.00 H new ATOM 0 HE ARG A 14 0.273 -3.990 -6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.137 -3.094 -4.552 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.531 -4.770 -4.154 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.796 -6.124 -5.909 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.215 -6.471 -4.916 1.00 0.00 H new ATOM 223 N VAL A 15 -1.281 -4.234 -9.533 1.00 0.00 N ATOM 224 CA VAL A 15 -1.816 -5.531 -9.935 1.00 0.00 C ATOM 225 C VAL A 15 -0.811 -6.646 -9.668 1.00 0.00 C ATOM 226 O VAL A 15 0.399 -6.417 -9.660 1.00 0.00 O ATOM 227 CB VAL A 15 -2.194 -5.549 -11.428 1.00 0.00 C ATOM 228 CG1 VAL A 15 -3.033 -6.776 -11.751 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.929 -4.273 -11.814 1.00 0.00 C ATOM 0 H VAL A 15 -0.585 -3.849 -10.171 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.713 -5.698 -9.339 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.276 -5.599 -12.014 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.291 -6.772 -12.810 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.465 -7.677 -11.519 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.946 -6.760 -11.155 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.186 -4.307 -12.873 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.840 -4.184 -11.222 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.288 -3.412 -11.624 1.00 0.00 H new ATOM 239 N ASP A 16 -1.320 -7.856 -9.452 1.00 0.00 N ATOM 240 CA ASP A 16 -0.464 -9.008 -9.188 1.00 0.00 C ATOM 241 C ASP A 16 -0.373 -9.906 -10.416 1.00 0.00 C ATOM 242 O ASP A 16 -1.272 -10.705 -10.679 1.00 0.00 O ATOM 243 CB ASP A 16 -1.002 -9.809 -8.000 1.00 0.00 C ATOM 244 CG ASP A 16 0.102 -10.302 -7.088 1.00 0.00 C ATOM 245 OD1 ASP A 16 1.179 -9.668 -7.061 1.00 0.00 O ATOM 246 OD2 ASP A 16 -0.107 -11.323 -6.399 1.00 0.00 O ATOM 0 H ASP A 16 -2.319 -8.064 -9.455 1.00 0.00 H new ATOM 0 HA ASP A 16 0.534 -8.641 -8.949 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.691 -9.187 -7.428 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.573 -10.661 -8.369 1.00 0.00 H new ATOM 289 N ARG A 20 -6.090 -8.839 -10.150 1.00 0.00 N ATOM 290 CA ARG A 20 -6.856 -7.650 -9.797 1.00 0.00 C ATOM 291 C ARG A 20 -5.970 -6.614 -9.108 1.00 0.00 C ATOM 292 O ARG A 20 -4.897 -6.943 -8.599 1.00 0.00 O ATOM 293 CB ARG A 20 -8.023 -8.027 -8.883 1.00 0.00 C ATOM 294 CG ARG A 20 -9.094 -6.953 -8.779 1.00 0.00 C ATOM 295 CD ARG A 20 -9.715 -6.645 -10.135 1.00 0.00 C ATOM 296 NE ARG A 20 -10.305 -7.830 -10.752 1.00 0.00 N ATOM 297 CZ ARG A 20 -11.150 -7.786 -11.779 1.00 0.00 C ATOM 298 NH1 ARG A 20 -11.510 -6.621 -12.303 1.00 0.00 N ATOM 299 NH2 ARG A 20 -11.640 -8.911 -12.282 1.00 0.00 N ATOM 0 HA ARG A 20 -7.246 -7.213 -10.716 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.478 -8.946 -9.251 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.637 -8.240 -7.886 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.871 -7.280 -8.088 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.659 -6.044 -8.363 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.481 -5.879 -10.016 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.953 -6.234 -10.797 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.055 -8.744 -10.374 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.139 -5.752 -11.919 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.158 -6.594 -13.090 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.369 -9.809 -11.882 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.288 -8.878 -13.069 1.00 0.00 H new ATOM 313 N ILE A 21 -6.424 -5.365 -9.097 1.00 0.00 N ATOM 314 CA ILE A 21 -5.672 -4.285 -8.470 1.00 0.00 C ATOM 315 C ILE A 21 -6.096 -4.091 -7.019 1.00 0.00 C ATOM 316 O ILE A 21 -7.236 -3.720 -6.741 1.00 0.00 O ATOM 317 CB ILE A 21 -5.858 -2.950 -9.221 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.765 -3.161 -10.737 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.825 -1.936 -8.757 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.974 -2.648 -11.491 1.00 0.00 C ATOM 0 H ILE A 21 -7.308 -5.076 -9.515 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.622 -4.574 -8.510 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.851 -2.563 -8.994 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.873 -2.660 -11.112 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.643 -4.225 -10.942 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.968 -0.999 -9.295 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.941 -1.762 -7.687 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.824 -2.319 -8.955 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.842 -2.829 -12.558 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.867 -3.167 -11.143 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.085 -1.578 -11.316 1.00 0.00 H new ATOM 332 N TYR A 22 -5.172 -4.337 -6.097 1.00 0.00 N ATOM 333 CA TYR A 22 -5.452 -4.180 -4.677 1.00 0.00 C ATOM 334 C TYR A 22 -4.588 -3.077 -4.085 1.00 0.00 C ATOM 335 O TYR A 22 -3.516 -2.771 -4.604 1.00 0.00 O ATOM 336 CB TYR A 22 -5.210 -5.500 -3.935 1.00 0.00 C ATOM 337 CG TYR A 22 -3.936 -6.209 -4.346 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.698 -5.581 -4.255 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.975 -7.513 -4.825 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.539 -6.232 -4.630 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.818 -8.170 -5.202 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.604 -7.525 -5.103 1.00 0.00 C ATOM 343 OH TYR A 22 -0.451 -8.175 -5.475 1.00 0.00 O ATOM 0 H TYR A 22 -4.223 -4.646 -6.309 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.500 -3.902 -4.560 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.175 -5.302 -2.864 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.057 -6.164 -4.109 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.642 -4.568 -3.885 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.924 -8.022 -4.904 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.586 -5.730 -4.553 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.865 -9.183 -5.572 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.305 -8.945 -4.886 1.00 0.00 H new ATOM 353 N TYR A 23 -5.058 -2.478 -3.000 1.00 0.00 N ATOM 354 CA TYR A 23 -4.321 -1.411 -2.345 1.00 0.00 C ATOM 355 C TYR A 23 -3.585 -1.952 -1.126 1.00 0.00 C ATOM 356 O TYR A 23 -4.137 -2.022 -0.027 1.00 0.00 O ATOM 357 CB TYR A 23 -5.275 -0.268 -1.965 1.00 0.00 C ATOM 358 CG TYR A 23 -4.897 0.495 -0.710 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.577 0.847 -0.445 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.872 0.865 0.206 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.243 1.543 0.702 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.546 1.562 1.354 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.231 1.896 1.597 1.00 0.00 C ATOM 364 OH TYR A 23 -3.902 2.590 2.740 1.00 0.00 O ATOM 0 H TYR A 23 -5.946 -2.714 -2.556 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.576 -1.012 -3.034 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.325 0.434 -2.797 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.276 -0.679 -1.834 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.802 0.573 -1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.903 0.604 0.018 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.214 1.809 0.896 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.317 1.843 2.056 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.713 2.762 3.263 1.00 0.00 H new ATOM 374 N VAL A 24 -2.334 -2.332 -1.336 1.00 0.00 N ATOM 375 CA VAL A 24 -1.508 -2.866 -0.269 1.00 0.00 C ATOM 376 C VAL A 24 -0.647 -1.773 0.352 1.00 0.00 C ATOM 377 O VAL A 24 -0.306 -0.789 -0.302 1.00 0.00 O ATOM 378 CB VAL A 24 -0.613 -4.019 -0.775 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.205 -3.581 -1.980 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.292 -4.534 0.333 1.00 0.00 C ATOM 0 H VAL A 24 -1.868 -2.279 -2.242 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.178 -3.261 0.494 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.264 -4.837 -1.085 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.827 -4.410 -2.318 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.465 -3.279 -2.785 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.840 -2.740 -1.702 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.911 -5.345 -0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.932 -3.725 0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.317 -4.902 1.159 1.00 0.00 H new ATOM 390 N ASP A 25 -0.310 -1.948 1.623 1.00 0.00 N ATOM 391 CA ASP A 25 0.504 -0.973 2.336 1.00 0.00 C ATOM 392 C ASP A 25 1.987 -1.264 2.148 1.00 0.00 C ATOM 393 O ASP A 25 2.364 -2.314 1.625 1.00 0.00 O ATOM 394 CB ASP A 25 0.153 -0.977 3.824 1.00 0.00 C ATOM 395 CG ASP A 25 0.493 0.336 4.502 1.00 0.00 C ATOM 396 OD1 ASP A 25 1.673 0.529 4.861 1.00 0.00 O ATOM 397 OD2 ASP A 25 -0.421 1.170 4.671 1.00 0.00 O ATOM 0 H ASP A 25 -0.588 -2.756 2.181 1.00 0.00 H new ATOM 0 HA ASP A 25 0.292 0.014 1.924 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.912 -1.179 3.943 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.688 -1.787 4.319 1.00 0.00 H new ATOM 402 N HIS A 26 2.824 -0.327 2.571 1.00 0.00 N ATOM 403 CA HIS A 26 4.268 -0.476 2.445 1.00 0.00 C ATOM 404 C HIS A 26 4.940 -0.567 3.814 1.00 0.00 C ATOM 405 O HIS A 26 6.096 -0.979 3.919 1.00 0.00 O ATOM 406 CB HIS A 26 4.844 0.697 1.652 1.00 0.00 C ATOM 407 CG HIS A 26 5.843 0.289 0.614 1.00 0.00 C ATOM 408 ND1 HIS A 26 6.925 -0.522 0.889 1.00 0.00 N ATOM 409 CD2 HIS A 26 5.921 0.582 -0.706 1.00 0.00 C ATOM 410 CE1 HIS A 26 7.625 -0.708 -0.216 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.037 -0.049 -1.198 1.00 0.00 N ATOM 0 H HIS A 26 2.527 0.547 3.006 1.00 0.00 H new ATOM 0 HA HIS A 26 4.468 -1.406 1.913 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.028 1.232 1.167 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.316 1.395 2.344 1.00 0.00 H new ATOM 0 HD1 HIS A 26 7.149 -0.916 1.803 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.233 1.197 -1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.525 -1.299 -0.302 1.00 0.00 H new ATOM 420 N PHE A 27 4.216 -0.178 4.860 1.00 0.00 N ATOM 421 CA PHE A 27 4.751 -0.216 6.216 1.00 0.00 C ATOM 422 C PHE A 27 4.062 -1.290 7.056 1.00 0.00 C ATOM 423 O PHE A 27 4.587 -1.717 8.083 1.00 0.00 O ATOM 424 CB PHE A 27 4.592 1.152 6.885 1.00 0.00 C ATOM 425 CG PHE A 27 5.895 1.774 7.297 1.00 0.00 C ATOM 426 CD1 PHE A 27 6.693 1.170 8.254 1.00 0.00 C ATOM 427 CD2 PHE A 27 6.321 2.963 6.726 1.00 0.00 C ATOM 428 CE1 PHE A 27 7.893 1.741 8.635 1.00 0.00 C ATOM 429 CE2 PHE A 27 7.519 3.539 7.104 1.00 0.00 C ATOM 430 CZ PHE A 27 8.306 2.926 8.059 1.00 0.00 C ATOM 0 H PHE A 27 3.258 0.167 4.794 1.00 0.00 H new ATOM 0 HA PHE A 27 5.810 -0.465 6.151 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.078 1.825 6.199 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.956 1.046 7.764 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.375 0.243 8.708 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.710 3.445 5.977 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.507 1.261 9.383 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.839 4.467 6.653 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.244 3.373 8.355 1.00 0.00 H new ATOM 440 N THR A 28 2.881 -1.723 6.618 1.00 0.00 N ATOM 441 CA THR A 28 2.128 -2.745 7.342 1.00 0.00 C ATOM 442 C THR A 28 2.268 -4.108 6.671 1.00 0.00 C ATOM 443 O THR A 28 2.225 -5.143 7.339 1.00 0.00 O ATOM 444 CB THR A 28 0.652 -2.357 7.434 1.00 0.00 C ATOM 445 OG1 THR A 28 -0.018 -2.637 6.218 1.00 0.00 O ATOM 446 CG2 THR A 28 0.432 -0.894 7.752 1.00 0.00 C ATOM 0 H THR A 28 2.427 -1.384 5.770 1.00 0.00 H new ATOM 0 HA THR A 28 2.540 -2.814 8.349 1.00 0.00 H new ATOM 0 HB THR A 28 0.251 -2.953 8.254 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.961 -2.383 6.298 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.637 -0.689 7.802 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.892 -0.657 8.711 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.883 -0.280 6.972 1.00 0.00 H new ATOM 454 N ARG A 29 2.432 -4.100 5.347 1.00 0.00 N ATOM 455 CA ARG A 29 2.580 -5.330 4.563 1.00 0.00 C ATOM 456 C ARG A 29 1.223 -5.908 4.161 1.00 0.00 C ATOM 457 O ARG A 29 1.102 -6.553 3.121 1.00 0.00 O ATOM 458 CB ARG A 29 3.391 -6.382 5.329 1.00 0.00 C ATOM 459 CG ARG A 29 4.240 -7.267 4.431 1.00 0.00 C ATOM 460 CD ARG A 29 5.374 -6.486 3.786 1.00 0.00 C ATOM 461 NE ARG A 29 6.680 -6.894 4.296 1.00 0.00 N ATOM 462 CZ ARG A 29 7.292 -8.023 3.950 1.00 0.00 C ATOM 463 NH1 ARG A 29 6.718 -8.861 3.095 1.00 0.00 N ATOM 464 NH2 ARG A 29 8.480 -8.317 4.459 1.00 0.00 N ATOM 0 H ARG A 29 2.466 -3.247 4.789 1.00 0.00 H new ATOM 0 HA ARG A 29 3.121 -5.065 3.655 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.039 -5.878 6.046 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.708 -7.009 5.902 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.651 -8.091 5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.613 -7.707 3.655 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.345 -6.631 2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.230 -5.421 3.969 1.00 0.00 H new ATOM 0 HE ARG A 29 7.151 -6.276 4.957 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.804 -8.640 2.700 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.191 -9.726 2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.926 -7.677 5.117 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.949 -9.183 4.193 1.00 0.00 H new ATOM 478 N THR A 30 0.202 -5.671 4.983 1.00 0.00 N ATOM 479 CA THR A 30 -1.137 -6.172 4.689 1.00 0.00 C ATOM 480 C THR A 30 -1.725 -5.430 3.501 1.00 0.00 C ATOM 481 O THR A 30 -1.214 -4.386 3.099 1.00 0.00 O ATOM 482 CB THR A 30 -2.050 -6.003 5.901 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.430 -6.501 7.073 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.382 -6.710 5.746 1.00 0.00 C ATOM 0 H THR A 30 0.276 -5.140 5.850 1.00 0.00 H new ATOM 0 HA THR A 30 -1.061 -7.233 4.449 1.00 0.00 H new ATOM 0 HB THR A 30 -2.231 -4.931 5.980 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.031 -6.381 7.837 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.984 -6.551 6.641 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.908 -6.310 4.879 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.213 -7.778 5.607 1.00 0.00 H new ATOM 492 N THR A 31 -2.801 -5.968 2.936 1.00 0.00 N ATOM 493 CA THR A 31 -3.436 -5.334 1.791 1.00 0.00 C ATOM 494 C THR A 31 -4.896 -5.031 2.043 1.00 0.00 C ATOM 495 O THR A 31 -5.530 -5.607 2.925 1.00 0.00 O ATOM 496 CB THR A 31 -3.345 -6.214 0.550 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.032 -6.718 0.375 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.742 -5.486 -0.719 1.00 0.00 C ATOM 0 H THR A 31 -3.246 -6.831 3.249 1.00 0.00 H new ATOM 0 HA THR A 31 -2.897 -4.400 1.631 1.00 0.00 H new ATOM 0 HB THR A 31 -4.048 -7.030 0.720 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.002 -7.281 -0.427 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.657 -6.163 -1.569 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.772 -5.139 -0.633 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.083 -4.631 -0.869 1.00 0.00 H new ATOM 506 N THR A 32 -5.425 -4.142 1.219 1.00 0.00 N ATOM 507 CA THR A 32 -6.817 -3.770 1.292 1.00 0.00 C ATOM 508 C THR A 32 -7.387 -3.653 -0.117 1.00 0.00 C ATOM 509 O THR A 32 -6.875 -2.911 -0.955 1.00 0.00 O ATOM 510 CB THR A 32 -6.993 -2.462 2.061 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.691 -2.681 3.274 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.747 -1.412 1.279 1.00 0.00 C ATOM 0 H THR A 32 -4.900 -3.664 0.487 1.00 0.00 H new ATOM 0 HA THR A 32 -7.362 -4.544 1.832 1.00 0.00 H new ATOM 0 HB THR A 32 -5.983 -2.098 2.251 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.791 -1.831 3.752 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.839 -0.507 1.880 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.206 -1.184 0.360 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.741 -1.786 1.032 1.00 0.00 H new ATOM 520 N TRP A 33 -8.426 -4.417 -0.365 1.00 0.00 N ATOM 521 CA TRP A 33 -9.074 -4.455 -1.658 1.00 0.00 C ATOM 522 C TRP A 33 -10.280 -5.387 -1.602 1.00 0.00 C ATOM 523 O TRP A 33 -11.265 -5.207 -2.319 1.00 0.00 O ATOM 524 CB TRP A 33 -8.076 -4.959 -2.694 1.00 0.00 C ATOM 525 CG TRP A 33 -7.933 -6.451 -2.697 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.269 -7.311 -3.703 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.427 -7.257 -1.631 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.003 -8.604 -3.324 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.484 -8.595 -2.055 1.00 0.00 C ATOM 530 CE3 TRP A 33 -6.928 -6.974 -0.356 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.064 -9.648 -1.248 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.512 -8.017 0.441 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.583 -9.336 -0.005 1.00 0.00 C ATOM 0 H TRP A 33 -8.849 -5.034 0.329 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.414 -3.456 -1.932 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.391 -4.628 -3.684 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.103 -4.507 -2.502 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.683 -7.018 -4.656 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.165 -9.435 -3.893 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.870 -5.955 -0.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.116 -10.671 -1.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.124 -7.810 1.428 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.250 -10.131 0.646 1.00 0.00 H new ATOM 544 N GLN A 34 -10.173 -6.394 -0.737 1.00 0.00 N ATOM 545 CA GLN A 34 -11.224 -7.385 -0.560 1.00 0.00 C ATOM 546 C GLN A 34 -12.302 -6.874 0.391 1.00 0.00 C ATOM 547 O GLN A 34 -12.048 -6.664 1.577 1.00 0.00 O ATOM 548 CB GLN A 34 -10.627 -8.694 -0.026 1.00 0.00 C ATOM 549 CG GLN A 34 -11.190 -9.935 -0.697 1.00 0.00 C ATOM 550 CD GLN A 34 -10.414 -11.190 -0.347 1.00 0.00 C ATOM 551 OE1 GLN A 34 -9.378 -11.481 -0.946 1.00 0.00 O ATOM 552 NE2 GLN A 34 -10.913 -11.940 0.628 1.00 0.00 N ATOM 0 H GLN A 34 -9.357 -6.543 -0.143 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.686 -7.571 -1.530 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.546 -8.674 -0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.809 -8.756 1.047 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.232 -10.062 -0.402 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.180 -9.795 -1.778 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.775 -11.660 1.097 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.435 -12.796 0.908 1.00 0.00 H new