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 -147:sc= -0.501 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.38) USER MOD Single : A 28 THR OG1 : rot -68:sc= 0.117 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0102 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.212 K(o=-0.21,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 1.566 8.186 -5.185 1.00 0.00 N ATOM 83 CA LEU A 7 1.320 7.660 -3.845 1.00 0.00 C ATOM 84 C LEU A 7 2.620 7.529 -3.058 1.00 0.00 C ATOM 85 O LEU A 7 3.480 6.722 -3.409 1.00 0.00 O ATOM 86 CB LEU A 7 0.638 6.287 -3.912 1.00 0.00 C ATOM 87 CG LEU A 7 0.794 5.534 -5.242 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.148 4.070 -5.008 1.00 0.00 C ATOM 89 CD2 LEU A 7 -0.480 5.649 -6.066 1.00 0.00 C ATOM 0 HA LEU A 7 0.663 8.367 -3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.038 5.663 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.425 6.419 -3.712 1.00 0.00 H new ATOM 0 HG LEU A 7 1.613 5.992 -5.796 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.252 3.563 -5.967 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.088 4.006 -4.460 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.357 3.593 -4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.355 5.111 -7.006 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.313 5.220 -5.510 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.685 6.699 -6.274 1.00 0.00 H new ATOM 101 N PRO A 8 2.775 8.294 -1.965 1.00 0.00 N ATOM 102 CA PRO A 8 3.973 8.212 -1.132 1.00 0.00 C ATOM 103 C PRO A 8 4.100 6.825 -0.515 1.00 0.00 C ATOM 104 O PRO A 8 3.135 6.062 -0.504 1.00 0.00 O ATOM 105 CB PRO A 8 3.745 9.271 -0.049 1.00 0.00 C ATOM 106 CG PRO A 8 2.272 9.494 -0.031 1.00 0.00 C ATOM 107 CD PRO A 8 1.800 9.266 -1.439 1.00 0.00 C ATOM 0 HA PRO A 8 4.891 8.381 -1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.104 8.927 0.921 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.281 10.192 -0.279 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.782 8.808 0.660 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.035 10.505 0.301 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.784 8.872 -1.465 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.799 10.189 -2.018 1.00 0.00 H new ATOM 115 N PRO A 9 5.282 6.468 0.003 1.00 0.00 N ATOM 116 CA PRO A 9 5.496 5.154 0.610 1.00 0.00 C ATOM 117 C PRO A 9 4.370 4.778 1.569 1.00 0.00 C ATOM 118 O PRO A 9 3.949 5.585 2.398 1.00 0.00 O ATOM 119 CB PRO A 9 6.818 5.322 1.355 1.00 0.00 C ATOM 120 CG PRO A 9 7.550 6.374 0.592 1.00 0.00 C ATOM 121 CD PRO A 9 6.500 7.301 0.037 1.00 0.00 C ATOM 0 HA PRO A 9 5.515 4.352 -0.128 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.654 5.624 2.389 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.380 4.388 1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.242 6.913 1.239 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.142 5.932 -0.210 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.367 8.179 0.668 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.768 7.660 -0.957 1.00 0.00 H new ATOM 129 N GLY A 10 3.877 3.553 1.433 1.00 0.00 N ATOM 130 CA GLY A 10 2.789 3.086 2.271 1.00 0.00 C ATOM 131 C GLY A 10 1.579 2.714 1.442 1.00 0.00 C ATOM 132 O GLY A 10 1.122 1.571 1.470 1.00 0.00 O ATOM 0 H GLY A 10 4.214 2.871 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.117 2.222 2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.518 3.863 2.986 1.00 0.00 H new ATOM 136 N TRP A 11 1.075 3.680 0.681 1.00 0.00 N ATOM 137 CA TRP A 11 -0.073 3.454 -0.187 1.00 0.00 C ATOM 138 C TRP A 11 0.397 2.936 -1.538 1.00 0.00 C ATOM 139 O TRP A 11 1.021 3.669 -2.301 1.00 0.00 O ATOM 140 CB TRP A 11 -0.854 4.752 -0.392 1.00 0.00 C ATOM 141 CG TRP A 11 -2.244 4.537 -0.899 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.397 4.531 -0.168 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.625 4.300 -2.254 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.474 4.302 -0.991 1.00 0.00 N ATOM 145 CE2 TRP A 11 -4.024 4.157 -2.278 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.915 4.194 -3.449 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.725 3.914 -3.456 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.610 3.952 -4.616 1.00 0.00 C ATOM 149 CH2 TRP A 11 -4.001 3.815 -4.614 1.00 0.00 C ATOM 0 H TRP A 11 1.446 4.630 0.649 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.723 2.718 0.286 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.900 5.292 0.553 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.313 5.385 -1.095 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.455 4.684 0.900 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.448 4.249 -0.693 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.840 4.299 -3.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.800 3.808 -3.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.070 3.867 -5.547 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.515 3.627 -5.545 1.00 0.00 H new ATOM 160 N GLU A 12 0.110 1.677 -1.833 1.00 0.00 N ATOM 161 CA GLU A 12 0.529 1.094 -3.102 1.00 0.00 C ATOM 162 C GLU A 12 -0.563 0.220 -3.709 1.00 0.00 C ATOM 163 O GLU A 12 -0.682 -0.958 -3.383 1.00 0.00 O ATOM 164 CB GLU A 12 1.807 0.279 -2.912 1.00 0.00 C ATOM 165 CG GLU A 12 2.659 0.194 -4.168 1.00 0.00 C ATOM 166 CD GLU A 12 3.864 1.113 -4.117 1.00 0.00 C ATOM 167 OE1 GLU A 12 3.671 2.337 -3.974 1.00 0.00 O ATOM 168 OE2 GLU A 12 5.002 0.607 -4.224 1.00 0.00 O ATOM 0 H GLU A 12 -0.405 1.045 -1.220 1.00 0.00 H new ATOM 0 HA GLU A 12 0.723 1.914 -3.794 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.397 0.723 -2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.543 -0.729 -2.592 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.996 -0.834 -4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.049 0.448 -5.035 1.00 0.00 H new ATOM 175 N ARG A 13 -1.345 0.805 -4.612 1.00 0.00 N ATOM 176 CA ARG A 13 -2.413 0.075 -5.284 1.00 0.00 C ATOM 177 C ARG A 13 -1.997 -0.264 -6.707 1.00 0.00 C ATOM 178 O ARG A 13 -2.058 0.578 -7.603 1.00 0.00 O ATOM 179 CB ARG A 13 -3.706 0.892 -5.285 1.00 0.00 C ATOM 180 CG ARG A 13 -4.962 0.049 -5.437 1.00 0.00 C ATOM 181 CD ARG A 13 -5.937 0.669 -6.426 1.00 0.00 C ATOM 182 NE ARG A 13 -7.326 0.501 -6.003 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.930 1.285 -5.112 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.271 2.290 -4.549 1.00 0.00 N ATOM 185 NH2 ARG A 13 -9.195 1.063 -4.785 1.00 0.00 N ATOM 0 H ARG A 13 -1.259 1.781 -4.894 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.597 -0.852 -4.741 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.769 1.457 -4.355 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.666 1.618 -6.097 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.690 -0.952 -5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.447 -0.060 -4.467 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.717 1.731 -6.535 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.799 0.213 -7.406 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.864 -0.262 -6.414 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.297 2.465 -4.798 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.738 2.888 -3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.705 0.292 -5.216 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.658 1.663 -4.103 1.00 0.00 H new ATOM 199 N ARG A 14 -1.551 -1.499 -6.900 1.00 0.00 N ATOM 200 CA ARG A 14 -1.097 -1.954 -8.205 1.00 0.00 C ATOM 201 C ARG A 14 -1.591 -3.369 -8.490 1.00 0.00 C ATOM 202 O ARG A 14 -2.390 -3.922 -7.734 1.00 0.00 O ATOM 203 CB ARG A 14 0.434 -1.919 -8.267 1.00 0.00 C ATOM 204 CG ARG A 14 1.094 -1.280 -7.050 1.00 0.00 C ATOM 205 CD ARG A 14 1.125 -2.242 -5.872 1.00 0.00 C ATOM 206 NE ARG A 14 2.168 -3.256 -6.017 1.00 0.00 N ATOM 207 CZ ARG A 14 2.073 -4.494 -5.537 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.986 -4.880 -4.877 1.00 0.00 N ATOM 209 NH2 ARG A 14 3.064 -5.354 -5.717 1.00 0.00 N ATOM 0 H ARG A 14 -1.495 -2.205 -6.166 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.507 -1.285 -8.962 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.806 -2.938 -8.375 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.738 -1.373 -9.160 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.110 -0.976 -7.302 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.551 -0.377 -6.771 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.290 -1.682 -4.952 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.155 -2.731 -5.778 1.00 0.00 H new ATOM 0 HE ARG A 14 3.020 -2.999 -6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.216 -4.226 -4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.921 -5.830 -4.512 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.902 -5.068 -6.224 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.990 -6.302 -5.349 1.00 0.00 H new ATOM 223 N VAL A 15 -1.104 -3.950 -9.582 1.00 0.00 N ATOM 224 CA VAL A 15 -1.490 -5.303 -9.968 1.00 0.00 C ATOM 225 C VAL A 15 -0.346 -6.284 -9.735 1.00 0.00 C ATOM 226 O VAL A 15 0.579 -6.375 -10.543 1.00 0.00 O ATOM 227 CB VAL A 15 -1.913 -5.372 -11.447 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.576 -6.706 -11.752 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.840 -4.215 -11.795 1.00 0.00 C ATOM 0 H VAL A 15 -0.441 -3.504 -10.216 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.340 -5.578 -9.344 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.019 -5.288 -12.064 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.868 -6.736 -12.802 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.876 -7.516 -11.547 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.460 -6.824 -11.126 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.127 -4.282 -12.844 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.732 -4.263 -11.171 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.325 -3.271 -11.619 1.00 0.00 H new ATOM 239 N ASP A 16 -0.413 -7.016 -8.628 1.00 0.00 N ATOM 240 CA ASP A 16 0.621 -7.989 -8.291 1.00 0.00 C ATOM 241 C ASP A 16 0.052 -9.402 -8.268 1.00 0.00 C ATOM 242 O ASP A 16 -1.161 -9.595 -8.190 1.00 0.00 O ATOM 243 CB ASP A 16 1.248 -7.647 -6.939 1.00 0.00 C ATOM 244 CG ASP A 16 2.250 -8.689 -6.475 1.00 0.00 C ATOM 245 OD1 ASP A 16 3.047 -9.160 -7.312 1.00 0.00 O ATOM 246 OD2 ASP A 16 2.236 -9.031 -5.273 1.00 0.00 O ATOM 0 H ASP A 16 -1.172 -6.954 -7.949 1.00 0.00 H new ATOM 0 HA ASP A 16 1.393 -7.946 -9.059 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.743 -6.679 -7.008 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.460 -7.550 -6.192 1.00 0.00 H new ATOM 289 N ARG A 20 -5.687 -8.686 -9.731 1.00 0.00 N ATOM 290 CA ARG A 20 -6.392 -7.413 -9.818 1.00 0.00 C ATOM 291 C ARG A 20 -5.624 -6.316 -9.090 1.00 0.00 C ATOM 292 O ARG A 20 -4.621 -6.579 -8.429 1.00 0.00 O ATOM 293 CB ARG A 20 -7.803 -7.544 -9.237 1.00 0.00 C ATOM 294 CG ARG A 20 -8.905 -7.397 -10.274 1.00 0.00 C ATOM 295 CD ARG A 20 -8.840 -6.047 -10.968 1.00 0.00 C ATOM 296 NE ARG A 20 -9.957 -5.851 -11.891 1.00 0.00 N ATOM 297 CZ ARG A 20 -9.948 -4.973 -12.891 1.00 0.00 C ATOM 298 NH1 ARG A 20 -8.885 -4.207 -13.104 1.00 0.00 N ATOM 299 NH2 ARG A 20 -11.005 -4.863 -13.684 1.00 0.00 N ATOM 0 HA ARG A 20 -6.468 -7.139 -10.870 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.899 -8.516 -8.753 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.940 -6.788 -8.464 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.818 -8.192 -11.014 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.876 -7.514 -9.793 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.845 -5.254 -10.220 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.900 -5.965 -11.514 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.793 -6.421 -11.761 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.068 -4.289 -12.499 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.885 -3.536 -13.872 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.824 -5.451 -13.527 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.999 -4.190 -14.451 1.00 0.00 H new ATOM 313 N ILE A 21 -6.105 -5.085 -9.220 1.00 0.00 N ATOM 314 CA ILE A 21 -5.465 -3.943 -8.579 1.00 0.00 C ATOM 315 C ILE A 21 -5.940 -3.788 -7.138 1.00 0.00 C ATOM 316 O ILE A 21 -7.118 -3.536 -6.887 1.00 0.00 O ATOM 317 CB ILE A 21 -5.744 -2.632 -9.341 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.589 -2.838 -10.853 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.814 -1.532 -8.855 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.773 -2.342 -11.653 1.00 0.00 C ATOM 0 H ILE A 21 -6.936 -4.852 -9.764 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.392 -4.137 -8.591 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.773 -2.332 -9.143 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.690 -2.323 -11.192 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.443 -3.899 -11.054 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.022 -0.612 -9.401 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.973 -1.365 -7.790 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.779 -1.829 -9.025 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.595 -2.519 -12.714 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.671 -2.875 -11.341 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.907 -1.274 -11.481 1.00 0.00 H new ATOM 332 N TYR A 22 -5.015 -3.939 -6.194 1.00 0.00 N ATOM 333 CA TYR A 22 -5.341 -3.811 -4.779 1.00 0.00 C ATOM 334 C TYR A 22 -4.331 -2.907 -4.079 1.00 0.00 C ATOM 335 O TYR A 22 -3.144 -2.915 -4.404 1.00 0.00 O ATOM 336 CB TYR A 22 -5.384 -5.191 -4.112 1.00 0.00 C ATOM 337 CG TYR A 22 -4.300 -6.142 -4.580 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.953 -5.835 -4.428 1.00 0.00 C ATOM 339 CD2 TYR A 22 -4.633 -7.355 -5.170 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.970 -6.709 -4.855 1.00 0.00 C ATOM 341 CE2 TYR A 22 -3.656 -8.233 -5.599 1.00 0.00 C ATOM 342 CZ TYR A 22 -2.327 -7.906 -5.438 1.00 0.00 C ATOM 343 OH TYR A 22 -1.352 -8.780 -5.862 1.00 0.00 O ATOM 0 H TYR A 22 -4.035 -4.150 -6.384 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.328 -3.356 -4.691 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.298 -5.063 -3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.357 -5.644 -4.303 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.670 -4.899 -3.969 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.673 -7.616 -5.295 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.928 -6.455 -4.732 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.933 -9.171 -6.058 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.667 -9.261 -6.656 1.00 0.00 H new ATOM 353 N TYR A 23 -4.816 -2.117 -3.130 1.00 0.00 N ATOM 354 CA TYR A 23 -3.965 -1.195 -2.390 1.00 0.00 C ATOM 355 C TYR A 23 -3.194 -1.934 -1.300 1.00 0.00 C ATOM 356 O TYR A 23 -3.681 -2.104 -0.182 1.00 0.00 O ATOM 357 CB TYR A 23 -4.821 -0.052 -1.814 1.00 0.00 C ATOM 358 CG TYR A 23 -4.339 0.536 -0.499 1.00 0.00 C ATOM 359 CD1 TYR A 23 -2.985 0.652 -0.205 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.255 0.981 0.445 1.00 0.00 C ATOM 361 CE1 TYR A 23 -2.560 1.190 0.995 1.00 0.00 C ATOM 362 CE2 TYR A 23 -4.837 1.521 1.646 1.00 0.00 C ATOM 363 CZ TYR A 23 -3.489 1.622 1.916 1.00 0.00 C ATOM 364 OH TYR A 23 -3.068 2.157 3.112 1.00 0.00 O ATOM 0 H TYR A 23 -5.798 -2.097 -2.854 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.227 -0.759 -3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.869 0.748 -2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.838 -0.419 -1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.254 0.316 -0.926 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.312 0.904 0.237 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.505 1.271 1.210 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.563 1.862 2.370 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.847 2.413 3.648 1.00 0.00 H new ATOM 374 N VAL A 24 -1.982 -2.365 -1.641 1.00 0.00 N ATOM 375 CA VAL A 24 -1.131 -3.074 -0.700 1.00 0.00 C ATOM 376 C VAL A 24 -0.329 -2.093 0.148 1.00 0.00 C ATOM 377 O VAL A 24 0.281 -1.158 -0.372 1.00 0.00 O ATOM 378 CB VAL A 24 -0.173 -4.050 -1.418 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.696 -3.313 -2.422 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.683 -4.800 -0.410 1.00 0.00 C ATOM 0 H VAL A 24 -1.570 -2.233 -2.565 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.785 -3.657 -0.051 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.774 -4.778 -1.963 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.362 -4.021 -2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.063 -2.831 -3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.288 -2.557 -1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.351 -5.482 -0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.273 -4.088 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.040 -5.368 0.262 1.00 0.00 H new ATOM 390 N ASP A 25 -0.349 -2.308 1.459 1.00 0.00 N ATOM 391 CA ASP A 25 0.363 -1.438 2.387 1.00 0.00 C ATOM 392 C ASP A 25 1.834 -1.823 2.478 1.00 0.00 C ATOM 393 O ASP A 25 2.186 -2.846 3.064 1.00 0.00 O ATOM 394 CB ASP A 25 -0.283 -1.503 3.770 1.00 0.00 C ATOM 395 CG ASP A 25 0.254 -0.442 4.711 1.00 0.00 C ATOM 396 OD1 ASP A 25 0.390 0.721 4.277 1.00 0.00 O ATOM 397 OD2 ASP A 25 0.539 -0.774 5.880 1.00 0.00 O ATOM 0 H ASP A 25 -0.851 -3.077 1.903 1.00 0.00 H new ATOM 0 HA ASP A 25 0.301 -0.417 2.011 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.362 -1.383 3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.111 -2.489 4.202 1.00 0.00 H new ATOM 402 N HIS A 26 2.691 -0.990 1.897 1.00 0.00 N ATOM 403 CA HIS A 26 4.128 -1.234 1.910 1.00 0.00 C ATOM 404 C HIS A 26 4.688 -1.093 3.322 1.00 0.00 C ATOM 405 O HIS A 26 5.711 -1.690 3.659 1.00 0.00 O ATOM 406 CB HIS A 26 4.839 -0.264 0.968 1.00 0.00 C ATOM 407 CG HIS A 26 6.128 -0.795 0.421 1.00 0.00 C ATOM 408 ND1 HIS A 26 6.326 -2.127 0.122 1.00 0.00 N ATOM 409 CD2 HIS A 26 7.289 -0.167 0.118 1.00 0.00 C ATOM 410 CE1 HIS A 26 7.552 -2.296 -0.341 1.00 0.00 C ATOM 411 NE2 HIS A 26 8.155 -1.122 -0.354 1.00 0.00 N ATOM 0 H HIS A 26 2.414 -0.138 1.410 1.00 0.00 H new ATOM 0 HA HIS A 26 4.303 -2.254 1.568 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.174 -0.023 0.139 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.036 0.667 1.500 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.495 0.888 0.227 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.986 -3.234 -0.655 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.111 -0.952 -0.665 1.00 0.00 H new ATOM 420 N PHE A 27 4.011 -0.299 4.147 1.00 0.00 N ATOM 421 CA PHE A 27 4.437 -0.077 5.524 1.00 0.00 C ATOM 422 C PHE A 27 4.524 -1.395 6.288 1.00 0.00 C ATOM 423 O PHE A 27 5.279 -1.514 7.253 1.00 0.00 O ATOM 424 CB PHE A 27 3.472 0.877 6.231 1.00 0.00 C ATOM 425 CG PHE A 27 4.020 2.264 6.407 1.00 0.00 C ATOM 426 CD1 PHE A 27 4.554 2.956 5.332 1.00 0.00 C ATOM 427 CD2 PHE A 27 3.996 2.880 7.649 1.00 0.00 C ATOM 428 CE1 PHE A 27 5.058 4.231 5.491 1.00 0.00 C ATOM 429 CE2 PHE A 27 4.498 4.155 7.814 1.00 0.00 C ATOM 430 CZ PHE A 27 5.029 4.833 6.734 1.00 0.00 C ATOM 0 H PHE A 27 3.163 0.202 3.884 1.00 0.00 H new ATOM 0 HA PHE A 27 5.430 0.373 5.503 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.545 0.931 5.661 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.221 0.468 7.209 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.576 2.492 4.357 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.580 2.356 8.497 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.474 4.757 4.645 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.476 4.623 8.787 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.421 5.831 6.861 1.00 0.00 H new ATOM 440 N THR A 28 3.743 -2.381 5.857 1.00 0.00 N ATOM 441 CA THR A 28 3.735 -3.685 6.511 1.00 0.00 C ATOM 442 C THR A 28 3.868 -4.815 5.493 1.00 0.00 C ATOM 443 O THR A 28 4.958 -5.347 5.285 1.00 0.00 O ATOM 444 CB THR A 28 2.453 -3.860 7.329 1.00 0.00 C ATOM 445 OG1 THR A 28 1.416 -3.042 6.818 1.00 0.00 O ATOM 446 CG2 THR A 28 2.626 -3.520 8.794 1.00 0.00 C ATOM 0 H THR A 28 3.110 -2.302 5.061 1.00 0.00 H new ATOM 0 HA THR A 28 4.594 -3.730 7.181 1.00 0.00 H new ATOM 0 HB THR A 28 2.200 -4.917 7.245 1.00 0.00 H new ATOM 0 HG1 THR A 28 1.636 -2.100 6.974 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.680 -3.666 9.315 1.00 0.00 H new ATOM 0 HG22 THR A 28 3.385 -4.169 9.231 1.00 0.00 H new ATOM 0 HG23 THR A 28 2.938 -2.480 8.892 1.00 0.00 H new ATOM 454 N ARG A 29 2.752 -5.180 4.861 1.00 0.00 N ATOM 455 CA ARG A 29 2.747 -6.251 3.865 1.00 0.00 C ATOM 456 C ARG A 29 1.324 -6.624 3.454 1.00 0.00 C ATOM 457 O ARG A 29 1.105 -7.146 2.361 1.00 0.00 O ATOM 458 CB ARG A 29 3.469 -7.492 4.400 1.00 0.00 C ATOM 459 CG ARG A 29 3.084 -7.856 5.826 1.00 0.00 C ATOM 460 CD ARG A 29 1.883 -8.789 5.858 1.00 0.00 C ATOM 461 NE ARG A 29 2.226 -10.137 5.412 1.00 0.00 N ATOM 462 CZ ARG A 29 2.824 -11.044 6.181 1.00 0.00 C ATOM 463 NH1 ARG A 29 3.148 -10.754 7.435 1.00 0.00 N ATOM 464 NH2 ARG A 29 3.097 -12.248 5.695 1.00 0.00 N ATOM 0 H ARG A 29 1.841 -4.750 5.021 1.00 0.00 H new ATOM 0 HA ARG A 29 3.275 -5.879 2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.252 -8.338 3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.545 -7.323 4.355 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.930 -8.333 6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.856 -6.949 6.385 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.485 -8.833 6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.094 -8.387 5.223 1.00 0.00 H new ATOM 0 HE ARG A 29 1.993 -10.399 4.454 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.939 -9.831 7.815 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.606 -11.454 8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.849 -12.478 4.733 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.555 -12.944 6.284 1.00 0.00 H new ATOM 478 N THR A 30 0.357 -6.357 4.329 1.00 0.00 N ATOM 479 CA THR A 30 -1.036 -6.673 4.037 1.00 0.00 C ATOM 480 C THR A 30 -1.570 -5.767 2.938 1.00 0.00 C ATOM 481 O THR A 30 -0.934 -4.777 2.575 1.00 0.00 O ATOM 482 CB THR A 30 -1.898 -6.519 5.289 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.240 -7.059 6.422 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.248 -7.199 5.172 1.00 0.00 C ATOM 0 H THR A 30 0.512 -5.925 5.240 1.00 0.00 H new ATOM 0 HA THR A 30 -1.082 -7.709 3.700 1.00 0.00 H new ATOM 0 HB THR A 30 -2.057 -5.447 5.401 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.808 -6.949 7.213 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.811 -7.052 6.094 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.801 -6.769 4.337 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.104 -8.266 5.001 1.00 0.00 H new ATOM 492 N THR A 31 -2.737 -6.109 2.409 1.00 0.00 N ATOM 493 CA THR A 31 -3.343 -5.319 1.348 1.00 0.00 C ATOM 494 C THR A 31 -4.768 -4.934 1.677 1.00 0.00 C ATOM 495 O THR A 31 -5.417 -5.548 2.524 1.00 0.00 O ATOM 496 CB THR A 31 -3.357 -6.096 0.037 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.088 -6.663 -0.235 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.757 -5.250 -1.155 1.00 0.00 C ATOM 0 H THR A 31 -3.280 -6.924 2.696 1.00 0.00 H new ATOM 0 HA THR A 31 -2.739 -4.417 1.250 1.00 0.00 H new ATOM 0 HB THR A 31 -4.106 -6.876 0.175 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.125 -7.157 -1.080 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.747 -5.863 -2.056 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.759 -4.852 -0.998 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.053 -4.426 -1.269 1.00 0.00 H new ATOM 506 N THR A 32 -5.256 -3.937 0.963 1.00 0.00 N ATOM 507 CA THR A 32 -6.615 -3.482 1.129 1.00 0.00 C ATOM 508 C THR A 32 -7.236 -3.212 -0.237 1.00 0.00 C ATOM 509 O THR A 32 -6.703 -2.453 -1.046 1.00 0.00 O ATOM 510 CB THR A 32 -6.671 -2.239 2.017 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.355 -2.516 3.226 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.356 -1.063 1.362 1.00 0.00 C ATOM 0 H THR A 32 -4.723 -3.426 0.259 1.00 0.00 H new ATOM 0 HA THR A 32 -7.191 -4.262 1.626 1.00 0.00 H new ATOM 0 HB THR A 32 -5.631 -1.973 2.203 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.379 -1.709 3.781 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.360 -0.216 2.048 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.821 -0.791 0.452 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.382 -1.333 1.112 1.00 0.00 H new ATOM 520 N TRP A 33 -8.351 -3.865 -0.483 1.00 0.00 N ATOM 521 CA TRP A 33 -9.062 -3.749 -1.736 1.00 0.00 C ATOM 522 C TRP A 33 -10.393 -4.492 -1.642 1.00 0.00 C ATOM 523 O TRP A 33 -11.377 -4.127 -2.287 1.00 0.00 O ATOM 524 CB TRP A 33 -8.205 -4.347 -2.846 1.00 0.00 C ATOM 525 CG TRP A 33 -8.281 -5.843 -2.907 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.782 -6.603 -3.922 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.853 -6.756 -1.892 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.694 -7.936 -3.601 1.00 0.00 N ATOM 529 CE2 TRP A 33 -8.126 -8.054 -2.359 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.264 -6.601 -0.634 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.831 -9.189 -1.607 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.974 -7.724 0.107 1.00 0.00 C ATOM 533 CH2 TRP A 33 -7.257 -9.003 -0.380 1.00 0.00 C ATOM 0 H TRP A 33 -8.792 -4.496 0.186 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.262 -2.700 -1.955 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.522 -3.934 -3.804 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.168 -4.048 -2.697 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.189 -6.214 -4.844 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.001 -8.710 -4.190 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.040 -5.617 -0.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.048 -10.179 -1.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.520 -7.615 1.081 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.017 -9.864 0.226 1.00 0.00 H new ATOM 544 N GLN A 34 -10.397 -5.548 -0.831 1.00 0.00 N ATOM 545 CA GLN A 34 -11.579 -6.374 -0.631 1.00 0.00 C ATOM 546 C GLN A 34 -12.443 -5.822 0.501 1.00 0.00 C ATOM 547 O GLN A 34 -11.972 -5.645 1.625 1.00 0.00 O ATOM 548 CB GLN A 34 -11.164 -7.819 -0.320 1.00 0.00 C ATOM 549 CG GLN A 34 -11.863 -8.851 -1.191 1.00 0.00 C ATOM 550 CD GLN A 34 -12.187 -10.126 -0.439 1.00 0.00 C ATOM 551 OE1 GLN A 34 -12.420 -10.106 0.769 1.00 0.00 O ATOM 552 NE2 GLN A 34 -12.205 -11.246 -1.154 1.00 0.00 N ATOM 0 H GLN A 34 -9.583 -5.852 -0.297 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.167 -6.360 -1.549 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.086 -7.915 -0.450 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.379 -8.033 0.727 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.784 -8.423 -1.587 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.229 -9.089 -2.045 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.006 -11.216 -2.154 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.418 -12.136 -0.703 1.00 0.00 H new