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 180:sc= -1.2 USER MOD Single : A 23 TYR OH : rot -26:sc= 0.158 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 42:sc= -0.313 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.74 K(o=-1.7,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 2.002 8.206 -5.162 1.00 0.00 N ATOM 83 CA LEU A 7 1.845 7.598 -3.844 1.00 0.00 C ATOM 84 C LEU A 7 3.196 7.394 -3.163 1.00 0.00 C ATOM 85 O LEU A 7 4.047 6.660 -3.668 1.00 0.00 O ATOM 86 CB LEU A 7 1.116 6.253 -3.948 1.00 0.00 C ATOM 87 CG LEU A 7 1.277 5.510 -5.281 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.472 4.015 -5.052 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.069 5.754 -6.172 1.00 0.00 C ATOM 0 HA LEU A 7 1.249 8.282 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.471 5.605 -3.147 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.053 6.422 -3.773 1.00 0.00 H new ATOM 0 HG LEU A 7 2.166 5.897 -5.780 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.584 3.511 -6.012 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.367 3.853 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.605 3.611 -4.529 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.198 5.221 -7.114 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.830 5.395 -5.672 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.027 6.822 -6.370 1.00 0.00 H new ATOM 101 N PRO A 8 3.409 8.021 -1.990 1.00 0.00 N ATOM 102 CA PRO A 8 4.661 7.876 -1.243 1.00 0.00 C ATOM 103 C PRO A 8 4.890 6.426 -0.836 1.00 0.00 C ATOM 104 O PRO A 8 4.047 5.568 -1.095 1.00 0.00 O ATOM 105 CB PRO A 8 4.455 8.759 -0.005 1.00 0.00 C ATOM 106 CG PRO A 8 2.980 8.939 0.107 1.00 0.00 C ATOM 107 CD PRO A 8 2.450 8.898 -1.297 1.00 0.00 C ATOM 0 HA PRO A 8 5.533 8.165 -1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.863 8.286 0.888 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.961 9.718 -0.117 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.536 8.151 0.715 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.738 9.887 0.588 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.437 8.497 -1.334 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.416 9.891 -1.744 1.00 0.00 H new ATOM 115 N PRO A 9 6.031 6.119 -0.198 1.00 0.00 N ATOM 116 CA PRO A 9 6.340 4.751 0.229 1.00 0.00 C ATOM 117 C PRO A 9 5.414 4.267 1.342 1.00 0.00 C ATOM 118 O PRO A 9 5.852 3.977 2.455 1.00 0.00 O ATOM 119 CB PRO A 9 7.784 4.847 0.729 1.00 0.00 C ATOM 120 CG PRO A 9 7.967 6.279 1.099 1.00 0.00 C ATOM 121 CD PRO A 9 7.105 7.066 0.150 1.00 0.00 C ATOM 0 HA PRO A 9 6.207 4.033 -0.580 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.950 4.193 1.585 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.491 4.545 -0.044 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.671 6.456 2.133 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.013 6.574 1.012 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.710 7.967 0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.663 7.383 -0.731 1.00 0.00 H new ATOM 129 N GLY A 10 4.130 4.180 1.020 1.00 0.00 N ATOM 130 CA GLY A 10 3.134 3.727 1.974 1.00 0.00 C ATOM 131 C GLY A 10 1.921 3.165 1.265 1.00 0.00 C ATOM 132 O GLY A 10 1.648 1.967 1.333 1.00 0.00 O ATOM 0 H GLY A 10 3.756 4.419 0.102 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.566 2.965 2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.834 4.557 2.614 1.00 0.00 H new ATOM 136 N TRP A 11 1.211 4.035 0.556 1.00 0.00 N ATOM 137 CA TRP A 11 0.040 3.627 -0.206 1.00 0.00 C ATOM 138 C TRP A 11 0.490 2.958 -1.495 1.00 0.00 C ATOM 139 O TRP A 11 0.870 3.630 -2.451 1.00 0.00 O ATOM 140 CB TRP A 11 -0.828 4.844 -0.527 1.00 0.00 C ATOM 141 CG TRP A 11 -2.164 4.501 -1.107 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.328 4.309 -0.423 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.474 4.315 -2.491 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.345 4.012 -1.298 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.845 4.011 -2.575 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.726 4.378 -3.668 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.481 3.770 -3.791 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.356 4.138 -4.873 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.720 3.838 -4.927 1.00 0.00 C ATOM 0 H TRP A 11 1.428 5.030 0.494 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.548 2.924 0.384 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.977 5.422 0.385 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.293 5.485 -1.227 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.435 4.380 0.649 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.314 3.823 -1.040 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.672 4.611 -3.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.535 3.538 -3.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.785 4.183 -5.789 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.184 3.656 -5.885 1.00 0.00 H new ATOM 160 N GLU A 12 0.479 1.636 -1.506 1.00 0.00 N ATOM 161 CA GLU A 12 0.921 0.887 -2.676 1.00 0.00 C ATOM 162 C GLU A 12 -0.205 0.040 -3.264 1.00 0.00 C ATOM 163 O GLU A 12 -0.495 -1.045 -2.772 1.00 0.00 O ATOM 164 CB GLU A 12 2.104 -0.004 -2.293 1.00 0.00 C ATOM 165 CG GLU A 12 2.782 -0.662 -3.478 1.00 0.00 C ATOM 166 CD GLU A 12 3.613 0.312 -4.289 1.00 0.00 C ATOM 167 OE1 GLU A 12 3.027 1.060 -5.101 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.849 0.328 -4.113 1.00 0.00 O ATOM 0 H GLU A 12 0.171 1.059 -0.723 1.00 0.00 H new ATOM 0 HA GLU A 12 1.227 1.601 -3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.838 0.594 -1.753 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.757 -0.778 -1.608 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.421 -1.471 -3.123 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.025 -1.112 -4.121 1.00 0.00 H new ATOM 175 N ARG A 13 -0.829 0.540 -4.328 1.00 0.00 N ATOM 176 CA ARG A 13 -1.916 -0.184 -4.983 1.00 0.00 C ATOM 177 C ARG A 13 -1.625 -0.387 -6.466 1.00 0.00 C ATOM 178 O ARG A 13 -1.574 0.574 -7.233 1.00 0.00 O ATOM 179 CB ARG A 13 -3.239 0.564 -4.821 1.00 0.00 C ATOM 180 CG ARG A 13 -4.427 -0.165 -5.435 1.00 0.00 C ATOM 181 CD ARG A 13 -5.198 0.732 -6.392 1.00 0.00 C ATOM 182 NE ARG A 13 -4.410 1.083 -7.570 1.00 0.00 N ATOM 183 CZ ARG A 13 -4.689 2.108 -8.372 1.00 0.00 C ATOM 184 NH1 ARG A 13 -5.737 2.884 -8.128 1.00 0.00 N ATOM 185 NH2 ARG A 13 -3.918 2.358 -9.422 1.00 0.00 N ATOM 0 H ARG A 13 -0.602 1.439 -4.753 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.995 -1.160 -4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.430 0.724 -3.760 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.150 1.548 -5.280 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.077 -1.050 -5.966 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.092 -0.511 -4.643 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.112 0.227 -6.705 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.498 1.642 -5.873 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.597 0.508 -7.792 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.334 2.697 -7.322 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.946 3.668 -8.746 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.111 1.765 -9.615 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.132 3.144 -10.036 1.00 0.00 H new ATOM 199 N ARG A 14 -1.441 -1.640 -6.863 1.00 0.00 N ATOM 200 CA ARG A 14 -1.163 -1.967 -8.258 1.00 0.00 C ATOM 201 C ARG A 14 -1.762 -3.321 -8.624 1.00 0.00 C ATOM 202 O ARG A 14 -2.474 -3.933 -7.828 1.00 0.00 O ATOM 203 CB ARG A 14 0.343 -1.987 -8.524 1.00 0.00 C ATOM 204 CG ARG A 14 1.128 -0.948 -7.736 1.00 0.00 C ATOM 205 CD ARG A 14 1.571 -1.473 -6.381 1.00 0.00 C ATOM 206 NE ARG A 14 1.969 -2.882 -6.417 1.00 0.00 N ATOM 207 CZ ARG A 14 1.376 -3.841 -5.706 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.322 -3.570 -4.950 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.833 -5.085 -5.762 1.00 0.00 N ATOM 0 H ARG A 14 -1.479 -2.447 -6.240 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.621 -1.195 -8.876 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.730 -2.977 -8.285 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.515 -1.826 -9.588 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.003 -0.643 -8.310 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.513 -0.059 -7.596 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.407 -0.874 -6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.758 -1.349 -5.666 1.00 0.00 H new ATOM 0 HE ARG A 14 2.747 -3.145 -7.022 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.044 -2.619 -4.908 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.123 -4.312 -4.411 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.637 -5.307 -6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.380 -5.820 -5.218 1.00 0.00 H new ATOM 223 N VAL A 15 -1.466 -3.783 -9.833 1.00 0.00 N ATOM 224 CA VAL A 15 -1.972 -5.066 -10.302 1.00 0.00 C ATOM 225 C VAL A 15 -0.967 -6.181 -10.034 1.00 0.00 C ATOM 226 O VAL A 15 0.197 -6.090 -10.425 1.00 0.00 O ATOM 227 CB VAL A 15 -2.302 -5.024 -11.809 1.00 0.00 C ATOM 228 CG1 VAL A 15 -1.033 -4.924 -12.644 1.00 0.00 C ATOM 229 CG2 VAL A 15 -3.118 -6.244 -12.205 1.00 0.00 C ATOM 0 H VAL A 15 -0.879 -3.289 -10.505 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.888 -5.270 -9.748 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.898 -4.132 -12.004 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.295 -4.896 -13.702 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.494 -4.014 -12.379 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.400 -5.790 -12.450 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.343 -6.201 -13.271 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.548 -7.148 -11.991 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.049 -6.259 -11.638 1.00 0.00 H new ATOM 239 N ASP A 16 -1.422 -7.232 -9.360 1.00 0.00 N ATOM 240 CA ASP A 16 -0.560 -8.363 -9.037 1.00 0.00 C ATOM 241 C ASP A 16 -0.763 -9.507 -10.025 1.00 0.00 C ATOM 242 O ASP A 16 -1.894 -9.901 -10.310 1.00 0.00 O ATOM 243 CB ASP A 16 -0.836 -8.847 -7.613 1.00 0.00 C ATOM 244 CG ASP A 16 -2.251 -9.362 -7.439 1.00 0.00 C ATOM 245 OD1 ASP A 16 -3.195 -8.550 -7.533 1.00 0.00 O ATOM 246 OD2 ASP A 16 -2.415 -10.578 -7.208 1.00 0.00 O ATOM 0 H ASP A 16 -2.382 -7.324 -9.027 1.00 0.00 H new ATOM 0 HA ASP A 16 0.475 -8.030 -9.108 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.131 -9.638 -7.359 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.662 -8.029 -6.914 1.00 0.00 H new ATOM 289 N ARG A 20 -5.535 -9.036 -10.726 1.00 0.00 N ATOM 290 CA ARG A 20 -6.326 -8.136 -9.895 1.00 0.00 C ATOM 291 C ARG A 20 -5.467 -7.001 -9.347 1.00 0.00 C ATOM 292 O ARG A 20 -4.240 -7.100 -9.306 1.00 0.00 O ATOM 293 CB ARG A 20 -6.966 -8.910 -8.740 1.00 0.00 C ATOM 294 CG ARG A 20 -7.993 -8.102 -7.962 1.00 0.00 C ATOM 295 CD ARG A 20 -9.146 -7.662 -8.852 1.00 0.00 C ATOM 296 NE ARG A 20 -10.344 -7.346 -8.079 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.466 -6.268 -7.308 1.00 0.00 C ATOM 298 NH1 ARG A 20 -9.467 -5.401 -7.205 1.00 0.00 N ATOM 299 NH2 ARG A 20 -11.592 -6.056 -6.638 1.00 0.00 N ATOM 0 HA ARG A 20 -7.111 -7.704 -10.516 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.444 -9.806 -9.135 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.183 -9.241 -8.057 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.377 -8.700 -7.135 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.514 -7.226 -7.526 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.845 -6.787 -9.429 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.374 -8.452 -9.567 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.134 -7.989 -8.133 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.600 -5.559 -7.718 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.566 -4.577 -6.613 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.363 -6.719 -6.714 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.686 -5.230 -6.047 1.00 0.00 H new ATOM 313 N ILE A 21 -6.122 -5.923 -8.925 1.00 0.00 N ATOM 314 CA ILE A 21 -5.424 -4.768 -8.378 1.00 0.00 C ATOM 315 C ILE A 21 -5.881 -4.492 -6.950 1.00 0.00 C ATOM 316 O ILE A 21 -7.063 -4.261 -6.704 1.00 0.00 O ATOM 317 CB ILE A 21 -5.666 -3.507 -9.230 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.569 -3.839 -10.720 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.673 -2.416 -8.860 1.00 0.00 C ATOM 320 CD1 ILE A 21 -5.972 -2.694 -11.623 1.00 0.00 C ATOM 0 H ILE A 21 -7.137 -5.827 -8.952 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.360 -5.002 -8.387 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.672 -3.141 -9.025 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.545 -4.131 -10.953 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.203 -4.700 -10.934 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.858 -1.533 -9.471 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.790 -2.160 -7.807 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.658 -2.773 -9.036 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.878 -3.002 -12.664 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.006 -2.416 -11.418 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.323 -1.838 -11.438 1.00 0.00 H new ATOM 332 N TYR A 22 -4.941 -4.515 -6.010 1.00 0.00 N ATOM 333 CA TYR A 22 -5.266 -4.263 -4.612 1.00 0.00 C ATOM 334 C TYR A 22 -4.437 -3.115 -4.057 1.00 0.00 C ATOM 335 O TYR A 22 -3.439 -2.711 -4.653 1.00 0.00 O ATOM 336 CB TYR A 22 -5.067 -5.527 -3.763 1.00 0.00 C ATOM 337 CG TYR A 22 -3.797 -6.309 -4.055 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.655 -5.699 -4.580 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.744 -7.673 -3.794 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.509 -6.432 -4.830 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.601 -8.408 -4.043 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.487 -7.784 -4.560 1.00 0.00 C ATOM 343 OH TYR A 22 -0.348 -8.513 -4.807 1.00 0.00 O ATOM 0 H TYR A 22 -3.955 -4.704 -6.190 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.318 -3.980 -4.563 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.065 -5.242 -2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.923 -6.185 -3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.667 -4.640 -4.794 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.614 -8.168 -3.388 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.634 -5.947 -5.236 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.581 -9.467 -3.833 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.499 -9.449 -4.561 1.00 0.00 H new ATOM 353 N TYR A 23 -4.861 -2.588 -2.917 1.00 0.00 N ATOM 354 CA TYR A 23 -4.160 -1.484 -2.281 1.00 0.00 C ATOM 355 C TYR A 23 -3.381 -1.984 -1.072 1.00 0.00 C ATOM 356 O TYR A 23 -3.886 -2.004 0.050 1.00 0.00 O ATOM 357 CB TYR A 23 -5.162 -0.381 -1.900 1.00 0.00 C ATOM 358 CG TYR A 23 -4.768 0.469 -0.707 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.438 0.781 -0.442 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.740 0.963 0.153 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.092 1.556 0.647 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.402 1.740 1.243 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.076 2.035 1.486 1.00 0.00 C ATOM 364 OH TYR A 23 -3.734 2.809 2.571 1.00 0.00 O ATOM 0 H TYR A 23 -5.688 -2.908 -2.414 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.441 -1.056 -2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.302 0.273 -2.761 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.126 -0.845 -1.692 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.664 0.411 -1.098 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.779 0.735 -0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.055 1.786 0.841 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.171 2.115 1.902 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.819 2.595 2.850 1.00 0.00 H new ATOM 374 N VAL A 24 -2.142 -2.387 -1.323 1.00 0.00 N ATOM 375 CA VAL A 24 -1.267 -2.891 -0.279 1.00 0.00 C ATOM 376 C VAL A 24 -0.442 -1.764 0.329 1.00 0.00 C ATOM 377 O VAL A 24 0.007 -0.860 -0.373 1.00 0.00 O ATOM 378 CB VAL A 24 -0.338 -3.994 -0.823 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.490 -3.474 -1.983 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.558 -4.544 0.272 1.00 0.00 C ATOM 0 H VAL A 24 -1.720 -2.373 -2.251 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.895 -3.321 0.501 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.963 -4.810 -1.186 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.139 -4.268 -2.352 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.172 -3.145 -2.784 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.099 -2.635 -1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.202 -5.320 -0.141 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.172 -3.740 0.677 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.056 -4.967 1.067 1.00 0.00 H new ATOM 390 N ASP A 25 -0.259 -1.816 1.642 1.00 0.00 N ATOM 391 CA ASP A 25 0.499 -0.792 2.348 1.00 0.00 C ATOM 392 C ASP A 25 1.948 -1.223 2.552 1.00 0.00 C ATOM 393 O ASP A 25 2.237 -2.409 2.712 1.00 0.00 O ATOM 394 CB ASP A 25 -0.155 -0.495 3.699 1.00 0.00 C ATOM 395 CG ASP A 25 -0.640 0.939 3.804 1.00 0.00 C ATOM 396 OD1 ASP A 25 -0.904 1.554 2.750 1.00 0.00 O ATOM 397 OD2 ASP A 25 -0.755 1.444 4.939 1.00 0.00 O ATOM 0 H ASP A 25 -0.625 -2.557 2.240 1.00 0.00 H new ATOM 0 HA ASP A 25 0.497 0.113 1.740 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.996 -1.172 3.849 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.560 -0.693 4.497 1.00 0.00 H new ATOM 402 N HIS A 26 2.854 -0.252 2.551 1.00 0.00 N ATOM 403 CA HIS A 26 4.271 -0.532 2.745 1.00 0.00 C ATOM 404 C HIS A 26 4.572 -0.737 4.223 1.00 0.00 C ATOM 405 O HIS A 26 5.117 -1.768 4.617 1.00 0.00 O ATOM 406 CB HIS A 26 5.122 0.608 2.183 1.00 0.00 C ATOM 407 CG HIS A 26 6.404 0.147 1.561 1.00 0.00 C ATOM 408 ND1 HIS A 26 7.513 -0.209 2.297 1.00 0.00 N ATOM 409 CD2 HIS A 26 6.749 -0.015 0.261 1.00 0.00 C ATOM 410 CE1 HIS A 26 8.485 -0.571 1.479 1.00 0.00 C ATOM 411 NE2 HIS A 26 8.046 -0.462 0.238 1.00 0.00 N ATOM 0 H HIS A 26 2.633 0.735 2.418 1.00 0.00 H new ATOM 0 HA HIS A 26 4.520 -1.448 2.208 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.541 1.151 1.438 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.349 1.311 2.985 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.121 0.173 -0.597 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.470 -0.900 1.774 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.584 -0.676 -0.602 1.00 0.00 H new ATOM 420 N PHE A 27 4.197 0.241 5.042 1.00 0.00 N ATOM 421 CA PHE A 27 4.411 0.149 6.481 1.00 0.00 C ATOM 422 C PHE A 27 3.758 -1.117 7.028 1.00 0.00 C ATOM 423 O PHE A 27 4.173 -1.653 8.055 1.00 0.00 O ATOM 424 CB PHE A 27 3.839 1.381 7.188 1.00 0.00 C ATOM 425 CG PHE A 27 4.813 2.520 7.293 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.158 3.260 6.174 1.00 0.00 C ATOM 427 CD2 PHE A 27 5.381 2.852 8.514 1.00 0.00 C ATOM 428 CE1 PHE A 27 6.052 4.311 6.269 1.00 0.00 C ATOM 429 CE2 PHE A 27 6.275 3.902 8.614 1.00 0.00 C ATOM 430 CZ PHE A 27 6.611 4.631 7.491 1.00 0.00 C ATOM 0 H PHE A 27 3.745 1.102 4.735 1.00 0.00 H new ATOM 0 HA PHE A 27 5.484 0.106 6.670 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.953 1.720 6.650 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.515 1.097 8.189 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.724 3.013 5.216 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.122 2.285 9.396 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.313 4.881 5.389 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.710 4.152 9.570 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.310 5.451 7.568 1.00 0.00 H new ATOM 440 N THR A 28 2.736 -1.592 6.318 1.00 0.00 N ATOM 441 CA THR A 28 2.021 -2.798 6.710 1.00 0.00 C ATOM 442 C THR A 28 1.904 -3.754 5.525 1.00 0.00 C ATOM 443 O THR A 28 1.127 -3.522 4.600 1.00 0.00 O ATOM 444 CB THR A 28 0.629 -2.446 7.238 1.00 0.00 C ATOM 445 OG1 THR A 28 -0.177 -1.904 6.205 1.00 0.00 O ATOM 446 CG2 THR A 28 0.655 -1.446 8.371 1.00 0.00 C ATOM 0 H THR A 28 2.386 -1.155 5.465 1.00 0.00 H new ATOM 0 HA THR A 28 2.583 -3.289 7.505 1.00 0.00 H new ATOM 0 HB THR A 28 0.216 -3.383 7.611 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.044 -2.419 5.382 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.364 -1.240 8.698 1.00 0.00 H new ATOM 0 HG22 THR A 28 1.228 -1.854 9.203 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.120 -0.521 8.029 1.00 0.00 H new ATOM 454 N ARG A 29 2.688 -4.828 5.563 1.00 0.00 N ATOM 455 CA ARG A 29 2.691 -5.834 4.497 1.00 0.00 C ATOM 456 C ARG A 29 1.279 -6.274 4.104 1.00 0.00 C ATOM 457 O ARG A 29 1.089 -6.886 3.053 1.00 0.00 O ATOM 458 CB ARG A 29 3.510 -7.052 4.927 1.00 0.00 C ATOM 459 CG ARG A 29 4.946 -6.720 5.302 1.00 0.00 C ATOM 460 CD ARG A 29 5.442 -7.594 6.443 1.00 0.00 C ATOM 461 NE ARG A 29 5.635 -6.831 7.674 1.00 0.00 N ATOM 462 CZ ARG A 29 6.703 -6.073 7.916 1.00 0.00 C ATOM 463 NH1 ARG A 29 7.673 -5.972 7.017 1.00 0.00 N ATOM 464 NH2 ARG A 29 6.800 -5.415 9.063 1.00 0.00 N ATOM 0 H ARG A 29 3.335 -5.028 6.326 1.00 0.00 H new ATOM 0 HA ARG A 29 3.145 -5.371 3.621 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.021 -7.525 5.779 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.514 -7.781 4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.590 -6.855 4.433 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.014 -5.671 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.726 -8.396 6.622 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.383 -8.064 6.157 1.00 0.00 H new ATOM 0 HE ARG A 29 4.910 -6.882 8.389 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.604 -6.477 6.133 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.488 -5.390 7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.057 -5.490 9.758 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.617 -4.834 9.250 1.00 0.00 H new ATOM 478 N THR A 30 0.287 -5.967 4.939 1.00 0.00 N ATOM 479 CA THR A 30 -1.088 -6.344 4.645 1.00 0.00 C ATOM 480 C THR A 30 -1.614 -5.548 3.461 1.00 0.00 C ATOM 481 O THR A 30 -1.017 -4.548 3.062 1.00 0.00 O ATOM 482 CB THR A 30 -1.983 -6.095 5.857 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.372 -6.575 7.041 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.345 -6.750 5.738 1.00 0.00 C ATOM 0 H THR A 30 0.411 -5.462 5.817 1.00 0.00 H new ATOM 0 HA THR A 30 -1.102 -7.406 4.401 1.00 0.00 H new ATOM 0 HB THR A 30 -2.121 -5.015 5.899 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.961 -6.404 7.805 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.932 -6.535 6.631 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.862 -6.359 4.862 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.222 -7.828 5.636 1.00 0.00 H new ATOM 492 N THR A 31 -2.732 -5.994 2.899 1.00 0.00 N ATOM 493 CA THR A 31 -3.320 -5.312 1.759 1.00 0.00 C ATOM 494 C THR A 31 -4.775 -4.973 1.993 1.00 0.00 C ATOM 495 O THR A 31 -5.432 -5.534 2.871 1.00 0.00 O ATOM 496 CB THR A 31 -3.231 -6.171 0.504 1.00 0.00 C ATOM 497 OG1 THR A 31 -1.936 -6.725 0.354 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.566 -5.410 -0.761 1.00 0.00 C ATOM 0 H THR A 31 -3.244 -6.818 3.213 1.00 0.00 H new ATOM 0 HA THR A 31 -2.752 -4.391 1.627 1.00 0.00 H new ATOM 0 HB THR A 31 -3.971 -6.959 0.641 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.907 -7.273 -0.458 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.484 -6.077 -1.619 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.584 -5.026 -0.696 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.871 -4.579 -0.880 1.00 0.00 H new ATOM 506 N THR A 32 -5.279 -4.070 1.167 1.00 0.00 N ATOM 507 CA THR A 32 -6.662 -3.667 1.238 1.00 0.00 C ATOM 508 C THR A 32 -7.241 -3.568 -0.169 1.00 0.00 C ATOM 509 O THR A 32 -6.704 -2.879 -1.036 1.00 0.00 O ATOM 510 CB THR A 32 -6.806 -2.341 1.983 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.504 -2.523 3.202 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.536 -1.285 1.188 1.00 0.00 C ATOM 0 H THR A 32 -4.741 -3.603 0.437 1.00 0.00 H new ATOM 0 HA THR A 32 -7.220 -4.419 1.796 1.00 0.00 H new ATOM 0 HB THR A 32 -5.787 -1.998 2.160 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.584 -1.663 3.665 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.603 -0.369 1.775 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.993 -1.085 0.264 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.539 -1.638 0.950 1.00 0.00 H new ATOM 520 N TRP A 33 -8.323 -4.287 -0.380 1.00 0.00 N ATOM 521 CA TRP A 33 -8.993 -4.332 -1.662 1.00 0.00 C ATOM 522 C TRP A 33 -10.238 -5.209 -1.560 1.00 0.00 C ATOM 523 O TRP A 33 -11.231 -4.999 -2.257 1.00 0.00 O ATOM 524 CB TRP A 33 -8.035 -4.900 -2.703 1.00 0.00 C ATOM 525 CG TRP A 33 -7.962 -6.396 -2.686 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.354 -7.255 -3.673 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.473 -7.207 -1.616 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.140 -8.553 -3.278 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.598 -8.549 -2.018 1.00 0.00 C ATOM 530 CE3 TRP A 33 -6.941 -6.929 -0.355 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.211 -9.607 -1.200 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.559 -7.976 0.453 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.696 -9.298 0.029 1.00 0.00 C ATOM 0 H TRP A 33 -8.765 -4.861 0.338 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.295 -3.327 -1.958 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.348 -4.570 -3.693 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.039 -4.492 -2.531 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.771 -6.957 -4.624 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.350 -9.384 -3.831 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.831 -5.909 -0.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.313 -10.632 -1.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.147 -7.771 1.430 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.388 -10.097 0.687 1.00 0.00 H new ATOM 544 N GLN A 34 -10.157 -6.202 -0.675 1.00 0.00 N ATOM 545 CA GLN A 34 -11.249 -7.138 -0.450 1.00 0.00 C ATOM 546 C GLN A 34 -12.216 -6.598 0.598 1.00 0.00 C ATOM 547 O GLN A 34 -11.836 -5.791 1.448 1.00 0.00 O ATOM 548 CB GLN A 34 -10.693 -8.496 -0.004 1.00 0.00 C ATOM 549 CG GLN A 34 -11.383 -9.680 -0.660 1.00 0.00 C ATOM 550 CD GLN A 34 -11.223 -9.686 -2.168 1.00 0.00 C ATOM 551 OE1 GLN A 34 -10.172 -10.053 -2.692 1.00 0.00 O ATOM 552 NE2 GLN A 34 -12.271 -9.276 -2.875 1.00 0.00 N ATOM 0 H GLN A 34 -9.334 -6.377 -0.098 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.793 -7.265 -1.386 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.628 -8.535 -0.231 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.792 -8.582 1.078 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.976 -10.605 -0.251 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.444 -9.661 -0.411 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.123 -8.980 -2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.223 -9.257 -3.894 1.00 0.00 H new