USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 Set 1.1: A 29 SER OG : rot -40:sc= 0.179 USER MOD Set 1.2: A 31 SER OG : rot 61:sc= 1.18 USER MOD Set 2.1: A 17 HIS : no HD1:sc= -0.311 X(o=-0.43,f=-0.78) USER MOD Set 2.2: A 22 THR OG1 : rot -103:sc= -0.123 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -3.37! USER MOD Single : A 24 TYR OH : rot 30:sc= 1.24 USER MOD Single : A 26 HIS : no HD1:sc= -12.4! C(o=-12!,f=-16!) USER MOD Single : A 32 THR OG1 : rot 47:sc= 0.368 USER MOD Single : A 33 GLN : amide:sc= -0.39 X(o=-0.39,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.464 -2.779 -3.843 1.00 0.00 N ATOM 74 CA LEU A 9 7.227 -1.878 -2.986 1.00 0.00 C ATOM 75 C LEU A 9 8.397 -2.608 -2.334 1.00 0.00 C ATOM 76 O LEU A 9 8.296 -3.771 -1.945 1.00 0.00 O ATOM 77 CB LEU A 9 6.321 -1.278 -1.909 1.00 0.00 C ATOM 78 CG LEU A 9 4.955 -0.777 -2.382 1.00 0.00 C ATOM 79 CD1 LEU A 9 4.061 -0.462 -1.194 1.00 0.00 C ATOM 80 CD2 LEU A 9 5.116 0.448 -3.271 1.00 0.00 C ATOM 0 HA LEU A 9 7.624 -1.075 -3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.162 -2.030 -1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.848 -0.447 -1.441 1.00 0.00 H new ATOM 0 HG LEU A 9 4.482 -1.566 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.094 -0.107 -1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.919 -1.362 -0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.528 0.310 -0.582 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.135 0.791 -3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.610 1.242 -2.711 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.719 0.189 -4.141 1.00 0.00 H new ATOM 92 N PRO A 10 9.535 -1.908 -2.208 1.00 0.00 N ATOM 93 CA PRO A 10 10.745 -2.468 -1.600 1.00 0.00 C ATOM 94 C PRO A 10 10.595 -2.681 -0.098 1.00 0.00 C ATOM 95 O PRO A 10 9.642 -2.215 0.528 1.00 0.00 O ATOM 96 CB PRO A 10 11.809 -1.406 -1.886 1.00 0.00 C ATOM 97 CG PRO A 10 11.045 -0.135 -2.036 1.00 0.00 C ATOM 98 CD PRO A 10 9.726 -0.516 -2.647 1.00 0.00 C ATOM 0 HA PRO A 10 10.985 -3.452 -2.003 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.531 -1.340 -1.072 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.369 -1.640 -2.791 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.902 0.351 -1.071 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.581 0.570 -2.672 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.920 0.129 -2.298 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.749 -0.437 -3.734 1.00 0.00 H new ATOM 106 N PRO A 11 11.556 -3.402 0.498 1.00 0.00 N ATOM 107 CA PRO A 11 11.552 -3.692 1.935 1.00 0.00 C ATOM 108 C PRO A 11 11.825 -2.451 2.778 1.00 0.00 C ATOM 109 O PRO A 11 12.903 -1.864 2.705 1.00 0.00 O ATOM 110 CB PRO A 11 12.687 -4.706 2.094 1.00 0.00 C ATOM 111 CG PRO A 11 13.600 -4.437 0.948 1.00 0.00 C ATOM 112 CD PRO A 11 12.720 -3.989 -0.186 1.00 0.00 C ATOM 0 HA PRO A 11 10.583 -4.058 2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.200 -4.579 3.047 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.311 -5.729 2.068 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.330 -3.669 1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.160 -5.332 0.677 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.223 -3.260 -0.821 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.432 -4.824 -0.825 1.00 0.00 H new ATOM 120 N GLY A 12 10.839 -2.056 3.577 1.00 0.00 N ATOM 121 CA GLY A 12 10.993 -0.887 4.424 1.00 0.00 C ATOM 122 C GLY A 12 9.777 0.017 4.390 1.00 0.00 C ATOM 123 O GLY A 12 9.610 0.876 5.256 1.00 0.00 O ATOM 0 H GLY A 12 9.936 -2.524 3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.176 -1.207 5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.870 -0.324 4.105 1.00 0.00 H new ATOM 127 N TRP A 13 8.926 -0.176 3.388 1.00 0.00 N ATOM 128 CA TRP A 13 7.718 0.630 3.245 1.00 0.00 C ATOM 129 C TRP A 13 6.656 0.201 4.251 1.00 0.00 C ATOM 130 O TRP A 13 6.796 -0.823 4.918 1.00 0.00 O ATOM 131 CB TRP A 13 7.169 0.514 1.823 1.00 0.00 C ATOM 132 CG TRP A 13 7.914 1.351 0.828 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.848 0.921 -0.069 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.785 2.764 0.631 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.310 1.981 -0.812 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.674 3.123 -0.402 1.00 0.00 C ATOM 137 CE3 TRP A 13 7.007 3.761 1.226 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.802 4.436 -0.850 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.137 5.062 0.781 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.028 5.390 -0.250 1.00 0.00 C ATOM 0 H TRP A 13 9.050 -0.883 2.663 1.00 0.00 H new ATOM 0 HA TRP A 13 7.979 1.670 3.442 1.00 0.00 H new ATOM 0 HB2 TRP A 13 7.208 -0.530 1.510 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.120 0.809 1.821 1.00 0.00 H new ATOM 0 HD1 TRP A 13 9.176 -0.102 -0.179 1.00 0.00 H new ATOM 0 HE1 TRP A 13 10.013 1.926 -1.549 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.316 3.518 2.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.489 4.691 -1.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.542 5.840 1.235 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.105 6.416 -0.577 1.00 0.00 H new ATOM 151 N ARG A 14 5.593 0.993 4.355 1.00 0.00 N ATOM 152 CA ARG A 14 4.506 0.696 5.281 1.00 0.00 C ATOM 153 C ARG A 14 3.229 1.424 4.873 1.00 0.00 C ATOM 154 O ARG A 14 3.227 2.641 4.692 1.00 0.00 O ATOM 155 CB ARG A 14 4.899 1.092 6.706 1.00 0.00 C ATOM 156 CG ARG A 14 5.989 0.218 7.302 1.00 0.00 C ATOM 157 CD ARG A 14 5.902 0.174 8.820 1.00 0.00 C ATOM 158 NE ARG A 14 4.978 -0.855 9.286 1.00 0.00 N ATOM 159 CZ ARG A 14 5.161 -2.155 9.082 1.00 0.00 C ATOM 160 NH1 ARG A 14 6.230 -2.581 8.424 1.00 0.00 N ATOM 161 NH2 ARG A 14 4.274 -3.031 9.537 1.00 0.00 N ATOM 0 H ARG A 14 5.462 1.845 3.810 1.00 0.00 H new ATOM 0 HA ARG A 14 4.318 -0.377 5.248 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.236 2.129 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.017 1.043 7.344 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.905 -0.793 6.902 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.966 0.599 7.004 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.892 -0.014 9.234 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.580 1.146 9.193 1.00 0.00 H new ATOM 0 HE ARG A 14 4.146 -0.560 9.797 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.914 -1.910 8.073 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.369 -3.579 8.268 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.451 -2.706 10.044 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.416 -4.029 9.380 1.00 0.00 H new ATOM 175 N LYS A 15 2.145 0.670 4.728 1.00 0.00 N ATOM 176 CA LYS A 15 0.861 1.242 4.342 1.00 0.00 C ATOM 177 C LYS A 15 0.082 1.708 5.569 1.00 0.00 C ATOM 178 O LYS A 15 -0.341 0.896 6.392 1.00 0.00 O ATOM 179 CB LYS A 15 0.037 0.217 3.561 1.00 0.00 C ATOM 180 CG LYS A 15 -1.423 0.605 3.399 1.00 0.00 C ATOM 181 CD LYS A 15 -2.019 0.016 2.132 1.00 0.00 C ATOM 182 CE LYS A 15 -2.401 -1.445 2.321 1.00 0.00 C ATOM 183 NZ LYS A 15 -3.162 -1.974 1.157 1.00 0.00 N ATOM 0 H LYS A 15 2.130 -0.340 4.872 1.00 0.00 H new ATOM 0 HA LYS A 15 1.053 2.106 3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.480 0.083 2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.094 -0.746 4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.990 0.260 4.263 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.511 1.691 3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.900 0.589 1.843 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.301 0.103 1.317 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.499 -2.040 2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.001 -1.549 3.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.403 -2.972 1.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.035 -1.423 1.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.580 -1.898 0.298 1.00 0.00 H new ATOM 197 N ILE A 16 -0.105 3.018 5.683 1.00 0.00 N ATOM 198 CA ILE A 16 -0.836 3.590 6.807 1.00 0.00 C ATOM 199 C ILE A 16 -2.243 4.006 6.393 1.00 0.00 C ATOM 200 O ILE A 16 -2.467 4.438 5.262 1.00 0.00 O ATOM 201 CB ILE A 16 -0.103 4.812 7.391 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.332 4.439 7.772 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.853 5.351 8.601 1.00 0.00 C ATOM 204 CD1 ILE A 16 2.320 4.604 6.636 1.00 0.00 C ATOM 0 H ILE A 16 0.239 3.704 5.011 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.899 2.814 7.570 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.067 5.593 6.631 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.649 5.057 8.612 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.352 3.404 8.113 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.323 6.214 9.003 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.858 5.649 8.303 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.916 4.576 9.365 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.316 4.322 6.977 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.027 3.965 5.803 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.329 5.644 6.310 1.00 0.00 H new ATOM 216 N HIS A 17 -3.189 3.875 7.318 1.00 0.00 N ATOM 217 CA HIS A 17 -4.575 4.239 7.051 1.00 0.00 C ATOM 218 C HIS A 17 -5.144 5.084 8.188 1.00 0.00 C ATOM 219 O HIS A 17 -5.396 4.579 9.282 1.00 0.00 O ATOM 220 CB HIS A 17 -5.426 2.984 6.856 1.00 0.00 C ATOM 221 CG HIS A 17 -6.666 3.221 6.048 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.087 2.367 5.051 1.00 0.00 N ATOM 223 CD2 HIS A 17 -7.577 4.220 6.097 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.203 2.833 4.519 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.522 3.955 5.137 1.00 0.00 N ATOM 0 H HIS A 17 -3.020 3.519 8.259 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.600 4.830 6.136 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -4.824 2.219 6.366 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.708 2.591 7.833 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -7.563 5.068 6.766 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.760 2.374 3.715 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.338 4.532 4.934 1.00 0.00 H new ATOM 233 N ASP A 18 -5.343 6.369 7.921 1.00 0.00 N ATOM 234 CA ASP A 18 -5.882 7.283 8.922 1.00 0.00 C ATOM 235 C ASP A 18 -7.207 7.879 8.456 1.00 0.00 C ATOM 236 O ASP A 18 -7.689 7.571 7.365 1.00 0.00 O ATOM 237 CB ASP A 18 -4.880 8.401 9.214 1.00 0.00 C ATOM 238 CG ASP A 18 -3.835 7.989 10.231 1.00 0.00 C ATOM 239 OD1 ASP A 18 -2.961 7.167 9.884 1.00 0.00 O ATOM 240 OD2 ASP A 18 -3.888 8.489 11.375 1.00 0.00 O ATOM 0 H ASP A 18 -5.139 6.802 7.020 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.060 6.718 9.837 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.386 8.693 8.287 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.414 9.277 9.581 1.00 0.00 H new ATOM 245 N ALA A 19 -7.792 8.732 9.289 1.00 0.00 N ATOM 246 CA ALA A 19 -9.060 9.372 8.962 1.00 0.00 C ATOM 247 C ALA A 19 -8.988 10.076 7.612 1.00 0.00 C ATOM 248 O ALA A 19 -9.917 9.998 6.809 1.00 0.00 O ATOM 249 CB ALA A 19 -9.451 10.358 10.053 1.00 0.00 C ATOM 0 H ALA A 19 -7.408 8.996 10.196 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.823 8.597 8.898 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.400 10.828 9.795 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.553 9.830 11.001 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.680 11.123 10.145 1.00 0.00 H new ATOM 255 N ALA A 20 -7.878 10.766 7.368 1.00 0.00 N ATOM 256 CA ALA A 20 -7.684 11.483 6.114 1.00 0.00 C ATOM 257 C ALA A 20 -7.795 10.541 4.919 1.00 0.00 C ATOM 258 O ALA A 20 -8.433 10.864 3.919 1.00 0.00 O ATOM 259 CB ALA A 20 -6.335 12.186 6.110 1.00 0.00 C ATOM 0 H ALA A 20 -7.100 10.843 8.023 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.472 12.232 6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.204 12.717 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.292 12.896 6.936 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.540 11.449 6.224 1.00 0.00 H new ATOM 265 N GLY A 21 -7.169 9.373 5.033 1.00 0.00 N ATOM 266 CA GLY A 21 -7.209 8.402 3.955 1.00 0.00 C ATOM 267 C GLY A 21 -6.172 7.309 4.120 1.00 0.00 C ATOM 268 O GLY A 21 -5.964 6.800 5.222 1.00 0.00 O ATOM 0 H GLY A 21 -6.635 9.082 5.852 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.201 7.953 3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.047 8.912 3.005 1.00 0.00 H new ATOM 272 N THR A 22 -5.519 6.945 3.021 1.00 0.00 N ATOM 273 CA THR A 22 -4.499 5.903 3.048 1.00 0.00 C ATOM 274 C THR A 22 -3.212 6.376 2.382 1.00 0.00 C ATOM 275 O THR A 22 -3.204 6.729 1.203 1.00 0.00 O ATOM 276 CB THR A 22 -4.987 4.623 2.345 1.00 0.00 C ATOM 277 OG1 THR A 22 -6.216 4.180 2.930 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.944 3.519 2.446 1.00 0.00 C ATOM 0 H THR A 22 -5.678 7.356 2.101 1.00 0.00 H new ATOM 0 HA THR A 22 -4.301 5.681 4.097 1.00 0.00 H new ATOM 0 HB THR A 22 -5.149 4.853 1.292 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.041 3.420 3.523 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.311 2.625 1.942 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.019 3.848 1.973 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.754 3.292 3.495 1.00 0.00 H new ATOM 286 N TYR A 23 -2.125 6.380 3.146 1.00 0.00 N ATOM 287 CA TYR A 23 -0.831 6.812 2.630 1.00 0.00 C ATOM 288 C TYR A 23 0.247 5.772 2.923 1.00 0.00 C ATOM 289 O TYR A 23 -0.004 4.776 3.601 1.00 0.00 O ATOM 290 CB TYR A 23 -0.438 8.158 3.241 1.00 0.00 C ATOM 291 CG TYR A 23 -0.275 8.115 4.744 1.00 0.00 C ATOM 292 CD1 TYR A 23 -1.378 8.203 5.584 1.00 0.00 C ATOM 293 CD2 TYR A 23 0.981 7.986 5.323 1.00 0.00 C ATOM 294 CE1 TYR A 23 -1.235 8.167 6.958 1.00 0.00 C ATOM 295 CE2 TYR A 23 1.134 7.947 6.696 1.00 0.00 C ATOM 296 CZ TYR A 23 0.023 8.037 7.509 1.00 0.00 C ATOM 297 OH TYR A 23 0.170 7.999 8.876 1.00 0.00 O ATOM 0 H TYR A 23 -2.114 6.089 4.124 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.918 6.924 1.549 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.497 8.493 2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.197 8.898 2.987 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.365 8.301 5.156 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.853 7.915 4.690 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.103 8.240 7.597 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.118 7.847 7.130 1.00 0.00 H new ATOM 0 HH TYR A 23 1.119 7.903 9.100 1.00 0.00 H new ATOM 307 N TYR A 24 1.447 6.014 2.409 1.00 0.00 N ATOM 308 CA TYR A 24 2.565 5.099 2.613 1.00 0.00 C ATOM 309 C TYR A 24 3.741 5.814 3.270 1.00 0.00 C ATOM 310 O TYR A 24 3.900 7.027 3.131 1.00 0.00 O ATOM 311 CB TYR A 24 3.003 4.490 1.280 1.00 0.00 C ATOM 312 CG TYR A 24 1.940 3.638 0.625 1.00 0.00 C ATOM 313 CD1 TYR A 24 0.734 4.191 0.214 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.142 2.279 0.416 1.00 0.00 C ATOM 315 CE1 TYR A 24 -0.241 3.416 -0.386 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.174 1.497 -0.183 1.00 0.00 C ATOM 317 CZ TYR A 24 -0.015 2.070 -0.582 1.00 0.00 C ATOM 318 OH TYR A 24 -0.983 1.295 -1.179 1.00 0.00 O ATOM 0 H TYR A 24 1.671 6.836 1.848 1.00 0.00 H new ATOM 0 HA TYR A 24 2.232 4.301 3.277 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.284 5.293 0.598 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.894 3.883 1.443 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.555 5.245 0.366 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.072 1.827 0.727 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.173 3.862 -0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.347 0.442 -0.338 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.504 1.844 -1.802 1.00 0.00 H new ATOM 328 N TRP A 25 4.562 5.054 3.987 1.00 0.00 N ATOM 329 CA TRP A 25 5.725 5.614 4.665 1.00 0.00 C ATOM 330 C TRP A 25 6.930 4.690 4.531 1.00 0.00 C ATOM 331 O TRP A 25 6.884 3.529 4.940 1.00 0.00 O ATOM 332 CB TRP A 25 5.412 5.854 6.143 1.00 0.00 C ATOM 333 CG TRP A 25 6.610 5.717 7.034 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.807 6.359 6.902 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.725 4.882 8.192 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.661 5.975 7.908 1.00 0.00 N ATOM 337 CE2 TRP A 25 8.020 5.071 8.713 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.860 3.998 8.841 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.468 4.405 9.851 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.307 3.337 9.969 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.601 3.544 10.466 1.00 0.00 C ATOM 0 H TRP A 25 4.443 4.049 4.113 1.00 0.00 H new ATOM 0 HA TRP A 25 5.967 6.566 4.193 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.993 6.853 6.261 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.647 5.148 6.464 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.048 7.065 6.121 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.616 6.309 8.035 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.860 3.834 8.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.465 4.563 10.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.648 2.649 10.477 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.920 3.014 11.351 1.00 0.00 H new ATOM 352 N HIS A 26 8.010 5.212 3.957 1.00 0.00 N ATOM 353 CA HIS A 26 9.228 4.433 3.770 1.00 0.00 C ATOM 354 C HIS A 26 10.146 4.561 4.983 1.00 0.00 C ATOM 355 O HIS A 26 10.508 5.666 5.386 1.00 0.00 O ATOM 356 CB HIS A 26 9.963 4.889 2.510 1.00 0.00 C ATOM 357 CG HIS A 26 10.740 3.798 1.841 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.574 4.018 0.765 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.807 2.471 2.102 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.119 2.874 0.393 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.671 1.920 1.188 1.00 0.00 N ATOM 0 H HIS A 26 8.066 6.171 3.614 1.00 0.00 H new ATOM 0 HA HIS A 26 8.946 3.386 3.658 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.238 5.293 1.803 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.642 5.701 2.770 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.279 1.944 2.883 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.814 2.741 -0.423 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.925 0.934 1.132 1.00 0.00 H new ATOM 369 N VAL A 27 10.519 3.423 5.560 1.00 0.00 N ATOM 370 CA VAL A 27 11.395 3.408 6.726 1.00 0.00 C ATOM 371 C VAL A 27 12.791 3.907 6.370 1.00 0.00 C ATOM 372 O VAL A 27 13.327 4.825 6.992 1.00 0.00 O ATOM 373 CB VAL A 27 11.504 1.995 7.328 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.841 1.814 8.030 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.351 1.732 8.284 1.00 0.00 C ATOM 0 H VAL A 27 10.228 2.499 5.239 1.00 0.00 H new ATOM 0 HA VAL A 27 10.951 4.075 7.465 1.00 0.00 H new ATOM 0 HB VAL A 27 11.446 1.269 6.517 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.899 0.809 8.449 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.650 1.956 7.314 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.933 2.547 8.831 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.445 0.729 8.700 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.374 2.463 9.092 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.406 1.815 7.746 1.00 0.00 H new ATOM 385 N PRO A 28 13.397 3.289 5.346 1.00 0.00 N ATOM 386 CA PRO A 28 14.740 3.653 4.884 1.00 0.00 C ATOM 387 C PRO A 28 14.768 5.019 4.205 1.00 0.00 C ATOM 388 O PRO A 28 15.585 5.875 4.544 1.00 0.00 O ATOM 389 CB PRO A 28 15.081 2.550 3.879 1.00 0.00 C ATOM 390 CG PRO A 28 13.762 2.057 3.395 1.00 0.00 C ATOM 391 CD PRO A 28 12.818 2.186 4.559 1.00 0.00 C ATOM 0 HA PRO A 28 15.448 3.730 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.685 2.936 3.058 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.654 1.751 4.348 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.415 2.643 2.544 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.831 1.022 3.062 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.804 2.415 4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.765 1.264 5.138 1.00 0.00 H new ATOM 399 N SER A 29 13.870 5.216 3.245 1.00 0.00 N ATOM 400 CA SER A 29 13.794 6.476 2.515 1.00 0.00 C ATOM 401 C SER A 29 13.098 7.546 3.351 1.00 0.00 C ATOM 402 O SER A 29 12.947 8.688 2.918 1.00 0.00 O ATOM 403 CB SER A 29 13.049 6.281 1.193 1.00 0.00 C ATOM 404 OG SER A 29 13.253 7.383 0.326 1.00 0.00 O ATOM 0 H SER A 29 13.185 4.519 2.955 1.00 0.00 H new ATOM 0 HA SER A 29 14.811 6.807 2.305 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.392 5.366 0.710 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.983 6.159 1.387 1.00 0.00 H new ATOM 0 HG SER A 29 13.228 8.215 0.843 1.00 0.00 H new ATOM 410 N GLY A 30 12.675 7.167 4.554 1.00 0.00 N ATOM 411 CA GLY A 30 12.000 8.104 5.432 1.00 0.00 C ATOM 412 C GLY A 30 11.159 9.110 4.671 1.00 0.00 C ATOM 413 O GLY A 30 11.068 10.274 5.060 1.00 0.00 O ATOM 0 H GLY A 30 12.788 6.228 4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.364 7.554 6.125 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.741 8.634 6.031 1.00 0.00 H new ATOM 417 N SER A 31 10.545 8.662 3.581 1.00 0.00 N ATOM 418 CA SER A 31 9.713 9.533 2.759 1.00 0.00 C ATOM 419 C SER A 31 8.260 9.068 2.774 1.00 0.00 C ATOM 420 O SER A 31 7.976 7.872 2.689 1.00 0.00 O ATOM 421 CB SER A 31 10.234 9.564 1.321 1.00 0.00 C ATOM 422 OG SER A 31 11.459 10.272 1.239 1.00 0.00 O ATOM 0 H SER A 31 10.608 7.701 3.246 1.00 0.00 H new ATOM 0 HA SER A 31 9.760 10.539 3.177 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.374 8.545 0.959 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.494 10.034 0.673 1.00 0.00 H new ATOM 0 HG SER A 31 12.130 9.830 1.800 1.00 0.00 H new ATOM 428 N THR A 32 7.341 10.023 2.885 1.00 0.00 N ATOM 429 CA THR A 32 5.917 9.713 2.913 1.00 0.00 C ATOM 430 C THR A 32 5.190 10.359 1.739 1.00 0.00 C ATOM 431 O THR A 32 5.131 11.583 1.632 1.00 0.00 O ATOM 432 CB THR A 32 5.265 10.185 4.227 1.00 0.00 C ATOM 433 OG1 THR A 32 5.530 11.577 4.432 1.00 0.00 O ATOM 434 CG2 THR A 32 5.790 9.384 5.410 1.00 0.00 C ATOM 0 H THR A 32 7.558 11.017 2.957 1.00 0.00 H new ATOM 0 HA THR A 32 5.829 8.629 2.840 1.00 0.00 H new ATOM 0 HB THR A 32 4.189 10.027 4.151 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.349 12.070 3.604 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.316 9.735 6.326 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.562 8.328 5.265 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.869 9.514 5.487 1.00 0.00 H new ATOM 442 N GLN A 33 4.639 9.527 0.861 1.00 0.00 N ATOM 443 CA GLN A 33 3.916 10.018 -0.306 1.00 0.00 C ATOM 444 C GLN A 33 2.426 9.712 -0.192 1.00 0.00 C ATOM 445 O GLN A 33 1.994 9.019 0.728 1.00 0.00 O ATOM 446 CB GLN A 33 4.481 9.393 -1.583 1.00 0.00 C ATOM 447 CG GLN A 33 5.935 9.751 -1.844 1.00 0.00 C ATOM 448 CD GLN A 33 6.574 8.867 -2.895 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.763 8.552 -2.819 1.00 0.00 O ATOM 450 NE2 GLN A 33 5.788 8.459 -3.885 1.00 0.00 N ATOM 0 H GLN A 33 4.679 8.511 0.936 1.00 0.00 H new ATOM 0 HA GLN A 33 4.044 11.100 -0.352 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.388 8.309 -1.519 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.878 9.715 -2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.997 10.791 -2.163 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.498 9.669 -0.914 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.809 8.744 -3.909 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.164 7.861 -4.621 1.00 0.00 H new ATOM 459 N TRP A 34 1.648 10.235 -1.132 1.00 0.00 N ATOM 460 CA TRP A 34 0.204 10.018 -1.136 1.00 0.00 C ATOM 461 C TRP A 34 -0.163 8.829 -2.016 1.00 0.00 C ATOM 462 O TRP A 34 -1.199 8.195 -1.815 1.00 0.00 O ATOM 463 CB TRP A 34 -0.519 11.274 -1.625 1.00 0.00 C ATOM 464 CG TRP A 34 -0.682 12.318 -0.562 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.155 13.578 -0.565 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.418 12.190 0.658 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.521 14.242 0.581 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.297 13.412 1.348 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.171 11.163 1.235 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.898 13.632 2.584 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -2.767 11.384 2.463 1.00 0.00 C ATOM 472 CH2 TRP A 34 -2.630 12.610 3.125 1.00 0.00 C ATOM 0 H TRP A 34 1.991 10.812 -1.901 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.110 9.802 -0.115 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.035 11.701 -2.461 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.502 10.994 -2.003 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.459 13.991 -1.352 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.258 15.198 0.822 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.285 10.215 0.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -1.790 14.576 3.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.349 10.597 2.920 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -3.111 12.752 4.081 1.00 0.00 H new ATOM 483 N GLN A 35 0.690 8.530 -2.990 1.00 0.00 N ATOM 484 CA GLN A 35 0.452 7.417 -3.900 1.00 0.00 C ATOM 485 C GLN A 35 1.361 6.238 -3.567 1.00 0.00 C ATOM 486 O GLN A 35 2.167 6.307 -2.640 1.00 0.00 O ATOM 487 CB GLN A 35 0.677 7.857 -5.348 1.00 0.00 C ATOM 488 CG GLN A 35 -0.205 9.018 -5.776 1.00 0.00 C ATOM 489 CD GLN A 35 -0.030 9.377 -7.238 1.00 0.00 C ATOM 490 OE1 GLN A 35 -0.375 8.597 -8.126 1.00 0.00 O ATOM 491 NE2 GLN A 35 0.509 10.563 -7.495 1.00 0.00 N ATOM 0 H GLN A 35 1.553 9.044 -3.169 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.584 7.099 -3.782 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.722 8.140 -5.475 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.494 7.010 -6.009 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.249 8.764 -5.591 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.025 9.889 -5.162 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.780 11.177 -6.727 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.652 10.860 -8.460 1.00 0.00 H new ATOM 500 N ARG A 36 1.223 5.158 -4.329 1.00 0.00 N ATOM 501 CA ARG A 36 2.031 3.963 -4.113 1.00 0.00 C ATOM 502 C ARG A 36 3.463 4.180 -4.594 1.00 0.00 C ATOM 503 O ARG A 36 3.714 4.456 -5.767 1.00 0.00 O ATOM 504 CB ARG A 36 1.414 2.767 -4.839 1.00 0.00 C ATOM 505 CG ARG A 36 1.823 1.424 -4.257 1.00 0.00 C ATOM 506 CD ARG A 36 0.832 0.331 -4.625 1.00 0.00 C ATOM 507 NE ARG A 36 -0.273 0.251 -3.674 1.00 0.00 N ATOM 508 CZ ARG A 36 -1.452 -0.291 -3.960 1.00 0.00 C ATOM 509 NH1 ARG A 36 -1.677 -0.799 -5.164 1.00 0.00 N ATOM 510 NH2 ARG A 36 -2.408 -0.326 -3.042 1.00 0.00 N ATOM 0 H ARG A 36 0.560 5.086 -5.101 1.00 0.00 H new ATOM 0 HA ARG A 36 2.053 3.758 -3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.328 2.853 -4.805 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.703 2.802 -5.889 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.814 1.155 -4.622 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.893 1.503 -3.172 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.438 0.520 -5.623 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.348 -0.628 -4.663 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.132 0.632 -2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.944 -0.774 -5.873 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.583 -1.215 -5.381 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.239 0.064 -2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.312 -0.742 -3.263 1.00 0.00 H new ATOM 524 N PRO A 37 4.425 4.054 -3.667 1.00 0.00 N ATOM 525 CA PRO A 37 5.847 4.234 -3.973 1.00 0.00 C ATOM 526 C PRO A 37 6.399 3.107 -4.841 1.00 0.00 C ATOM 527 O PRO A 37 5.695 2.146 -5.152 1.00 0.00 O ATOM 528 CB PRO A 37 6.511 4.220 -2.594 1.00 0.00 C ATOM 529 CG PRO A 37 5.579 3.439 -1.733 1.00 0.00 C ATOM 530 CD PRO A 37 4.197 3.727 -2.250 1.00 0.00 C ATOM 0 HA PRO A 37 6.030 5.147 -4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.496 3.756 -2.634 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.650 5.231 -2.211 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.801 2.373 -1.785 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.674 3.734 -0.688 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.538 2.866 -2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.733 4.556 -1.716 1.00 0.00 H new ATOM 538 N THR A 38 7.664 3.233 -5.230 1.00 0.00 N ATOM 539 CA THR A 38 8.310 2.225 -6.062 1.00 0.00 C ATOM 540 C THR A 38 9.744 1.975 -5.609 1.00 0.00 C ATOM 541 O THR A 38 10.272 2.696 -4.762 1.00 0.00 O ATOM 542 CB THR A 38 8.318 2.644 -7.545 1.00 0.00 C ATOM 543 OG1 THR A 38 8.803 3.985 -7.674 1.00 0.00 O ATOM 544 CG2 THR A 38 6.924 2.543 -8.144 1.00 0.00 C ATOM 0 H THR A 38 8.261 4.022 -4.983 1.00 0.00 H new ATOM 0 HA THR A 38 7.733 1.307 -5.953 1.00 0.00 H new ATOM 0 HB THR A 38 8.978 1.967 -8.087 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.806 4.242 -8.620 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.955 2.844 -9.191 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.571 1.514 -8.072 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.245 3.198 -7.598 1.00 0.00 H new ATOM 552 N TRP A 39 10.369 0.951 -6.177 1.00 0.00 N ATOM 553 CA TRP A 39 11.743 0.605 -5.831 1.00 0.00 C ATOM 554 C TRP A 39 12.628 1.847 -5.817 1.00 0.00 C ATOM 555 O TRP A 39 13.848 1.754 -5.960 1.00 0.00 O ATOM 556 CB TRP A 39 12.298 -0.421 -6.819 1.00 0.00 C ATOM 557 CG TRP A 39 11.464 -1.663 -6.917 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.361 -1.850 -7.700 1.00 0.00 C ATOM 559 CD2 TRP A 39 11.665 -2.888 -6.204 1.00 0.00 C ATOM 560 NE1 TRP A 39 9.864 -3.118 -7.517 1.00 0.00 N ATOM 561 CE2 TRP A 39 10.646 -3.775 -6.606 1.00 0.00 C ATOM 562 CE3 TRP A 39 12.607 -3.324 -5.268 1.00 0.00 C ATOM 563 CZ2 TRP A 39 10.546 -5.069 -6.101 1.00 0.00 C ATOM 564 CZ3 TRP A 39 12.505 -4.607 -4.768 1.00 0.00 C ATOM 565 CH2 TRP A 39 11.481 -5.468 -5.186 1.00 0.00 C ATOM 0 H TRP A 39 9.946 0.345 -6.880 1.00 0.00 H new ATOM 0 HA TRP A 39 11.742 0.170 -4.832 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.371 0.038 -7.805 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.310 -0.694 -6.518 1.00 0.00 H new ATOM 0 HD1 TRP A 39 9.941 -1.110 -8.365 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.045 -3.507 -7.984 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.401 -2.669 -4.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 9.758 -5.734 -6.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 13.226 -4.953 -4.043 1.00 0.00 H new ATOM 0 HH2 TRP A 39 11.429 -6.466 -4.777 1.00 0.00 H new