USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 7 THR OG1 : rot 180:sc= 0.0283 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 143:sc= -0.175 (180deg=-1.79!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -144:sc= -16.9! (180deg=-18.8!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.3) USER MOD Single : A 24 GLN : amide:sc= -2.31! C(o=-2.3!,f=-5.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0.31) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -15.498 4.060 -3.256 1.00 0.00 N ATOM 77 CA GLU A 6 -14.719 4.528 -4.385 1.00 0.00 C ATOM 78 C GLU A 6 -13.333 3.899 -4.357 1.00 0.00 C ATOM 79 O GLU A 6 -12.868 3.370 -5.365 1.00 0.00 O ATOM 80 CB GLU A 6 -14.623 6.050 -4.338 1.00 0.00 C ATOM 81 CG GLU A 6 -15.900 6.659 -4.911 1.00 0.00 C ATOM 82 CD GLU A 6 -15.712 7.038 -6.373 1.00 0.00 C ATOM 83 OE1 GLU A 6 -15.327 6.136 -7.148 1.00 0.00 O ATOM 84 OE2 GLU A 6 -15.957 8.222 -6.688 1.00 0.00 O ATOM 0 HA GLU A 6 -15.208 4.235 -5.314 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.477 6.384 -3.311 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.758 6.388 -4.909 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.721 5.947 -4.818 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.177 7.542 -4.335 1.00 0.00 H new ATOM 91 N THR A 7 -12.673 3.956 -3.199 1.00 0.00 N ATOM 92 CA THR A 7 -11.347 3.391 -3.049 1.00 0.00 C ATOM 93 C THR A 7 -11.447 1.968 -2.519 1.00 0.00 C ATOM 94 O THR A 7 -11.610 1.025 -3.289 1.00 0.00 O ATOM 95 CB THR A 7 -10.526 4.264 -2.104 1.00 0.00 C ATOM 96 OG1 THR A 7 -11.207 5.478 -1.877 1.00 0.00 O ATOM 97 CG2 THR A 7 -9.166 4.553 -2.732 1.00 0.00 C ATOM 0 H THR A 7 -13.043 4.391 -2.354 1.00 0.00 H new ATOM 0 HA THR A 7 -10.850 3.361 -4.019 1.00 0.00 H new ATOM 0 HB THR A 7 -10.385 3.743 -1.157 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.682 6.039 -1.269 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.579 5.177 -2.058 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.640 3.615 -2.909 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.306 5.075 -3.679 1.00 0.00 H new ATOM 105 N PHE A 8 -11.348 1.815 -1.196 1.00 0.00 N ATOM 106 CA PHE A 8 -11.428 0.510 -0.571 1.00 0.00 C ATOM 107 C PHE A 8 -11.406 -0.576 -1.638 1.00 0.00 C ATOM 108 O PHE A 8 -10.473 -1.374 -1.695 1.00 0.00 O ATOM 109 CB PHE A 8 -12.704 0.424 0.262 1.00 0.00 C ATOM 110 CG PHE A 8 -13.061 1.718 0.953 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.176 2.899 0.210 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.274 1.738 2.337 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.505 4.100 0.851 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.603 2.938 2.977 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.718 4.119 2.234 1.00 0.00 C ATOM 0 H PHE A 8 -11.212 2.587 -0.543 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.570 0.363 0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.530 0.126 -0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.587 -0.359 1.012 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.011 2.884 -0.857 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.184 0.827 2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.594 5.011 0.278 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.768 2.953 4.044 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.971 5.045 2.728 1.00 0.00 H new ATOM 125 N SER A 9 -12.437 -0.604 -2.485 1.00 0.00 N ATOM 126 CA SER A 9 -12.529 -1.589 -3.543 1.00 0.00 C ATOM 127 C SER A 9 -11.136 -1.925 -4.059 1.00 0.00 C ATOM 128 O SER A 9 -10.702 -3.072 -3.979 1.00 0.00 O ATOM 129 CB SER A 9 -13.406 -1.046 -4.668 1.00 0.00 C ATOM 130 OG SER A 9 -13.710 -2.087 -5.570 1.00 0.00 O ATOM 0 H SER A 9 -13.218 0.051 -2.451 1.00 0.00 H new ATOM 0 HA SER A 9 -12.981 -2.502 -3.156 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.324 -0.626 -4.258 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.891 -0.238 -5.188 1.00 0.00 H new ATOM 0 HG SER A 9 -14.275 -1.740 -6.292 1.00 0.00 H new ATOM 136 N ASP A 10 -10.436 -0.919 -4.588 1.00 0.00 N ATOM 137 CA ASP A 10 -9.099 -1.112 -5.113 1.00 0.00 C ATOM 138 C ASP A 10 -8.072 -0.764 -4.045 1.00 0.00 C ATOM 139 O ASP A 10 -6.964 -1.295 -4.052 1.00 0.00 O ATOM 140 CB ASP A 10 -8.909 -0.240 -6.351 1.00 0.00 C ATOM 141 CG ASP A 10 -9.744 -0.757 -7.514 1.00 0.00 C ATOM 142 OD1 ASP A 10 -10.968 -0.905 -7.312 1.00 0.00 O ATOM 143 OD2 ASP A 10 -9.141 -0.995 -8.583 1.00 0.00 O ATOM 0 H ASP A 10 -10.782 0.038 -4.660 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.961 -2.156 -5.396 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.192 0.788 -6.124 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.856 -0.226 -6.632 1.00 0.00 H new ATOM 148 N LEU A 11 -8.442 0.131 -3.126 1.00 0.00 N ATOM 149 CA LEU A 11 -7.553 0.544 -2.058 1.00 0.00 C ATOM 150 C LEU A 11 -7.292 -0.627 -1.122 1.00 0.00 C ATOM 151 O LEU A 11 -6.175 -1.137 -1.059 1.00 0.00 O ATOM 152 CB LEU A 11 -8.177 1.712 -1.301 1.00 0.00 C ATOM 153 CG LEU A 11 -7.082 2.685 -0.875 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.508 3.378 -2.107 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.668 3.729 0.070 1.00 0.00 C ATOM 0 H LEU A 11 -9.357 0.581 -3.108 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.600 0.867 -2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.905 2.221 -1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.714 1.347 -0.426 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.289 2.138 -0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.726 4.073 -1.802 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.088 2.632 -2.781 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.300 3.925 -2.619 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.886 4.424 0.374 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.462 4.276 -0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.076 3.234 0.951 1.00 0.00 H new ATOM 167 N TRP A 12 -8.325 -1.055 -0.393 1.00 0.00 N ATOM 168 CA TRP A 12 -8.198 -2.163 0.532 1.00 0.00 C ATOM 169 C TRP A 12 -7.518 -3.337 -0.157 1.00 0.00 C ATOM 170 O TRP A 12 -6.718 -4.041 0.455 1.00 0.00 O ATOM 171 CB TRP A 12 -9.581 -2.561 1.040 1.00 0.00 C ATOM 172 CG TRP A 12 -10.032 -3.927 0.634 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.103 -4.197 -0.144 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.446 -5.223 0.968 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.221 -5.560 -0.312 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.223 -6.242 0.354 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.339 -5.640 1.728 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.919 -7.600 0.486 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.026 -7.000 1.866 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.811 -7.980 1.248 1.00 0.00 C ATOM 0 H TRP A 12 -9.258 -0.644 -0.432 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.585 -1.863 1.382 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.583 -2.502 2.128 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.308 -1.833 0.680 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.766 -3.458 -0.569 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.955 -6.009 -0.860 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.719 -4.901 2.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.533 -8.347 0.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.170 -7.294 2.455 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.562 -9.025 1.359 1.00 0.00 H new ATOM 191 N LYS A 13 -7.839 -3.548 -1.436 1.00 0.00 N ATOM 192 CA LYS A 13 -7.258 -4.635 -2.199 1.00 0.00 C ATOM 193 C LYS A 13 -5.803 -4.322 -2.521 1.00 0.00 C ATOM 194 O LYS A 13 -4.974 -5.225 -2.596 1.00 0.00 O ATOM 195 CB LYS A 13 -8.062 -4.843 -3.479 1.00 0.00 C ATOM 196 CG LYS A 13 -7.895 -6.283 -3.955 1.00 0.00 C ATOM 197 CD LYS A 13 -6.829 -6.339 -5.045 1.00 0.00 C ATOM 198 CE LYS A 13 -7.501 -6.419 -6.412 1.00 0.00 C ATOM 199 NZ LYS A 13 -6.642 -7.114 -7.383 1.00 0.00 N ATOM 0 H LYS A 13 -8.501 -2.974 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.289 -5.553 -1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.115 -4.628 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.723 -4.152 -4.251 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.610 -6.922 -3.120 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.842 -6.663 -4.338 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.193 -5.455 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.185 -7.205 -4.894 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.453 -6.943 -6.323 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.723 -5.414 -6.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.122 -7.155 -8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.744 -6.599 -7.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.451 -8.080 -7.049 1.00 0.00 H new ATOM 213 N LEU A 14 -5.496 -3.036 -2.712 1.00 0.00 N ATOM 214 CA LEU A 14 -4.147 -2.611 -3.024 1.00 0.00 C ATOM 215 C LEU A 14 -3.215 -2.962 -1.874 1.00 0.00 C ATOM 216 O LEU A 14 -2.131 -3.500 -2.092 1.00 0.00 O ATOM 217 CB LEU A 14 -4.136 -1.108 -3.288 1.00 0.00 C ATOM 218 CG LEU A 14 -3.950 -0.855 -4.781 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.464 -0.691 -5.088 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.506 -2.037 -5.571 1.00 0.00 C ATOM 0 H LEU A 14 -6.173 -2.275 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.798 -3.127 -3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.070 -0.661 -2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.331 -0.635 -2.725 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.482 0.053 -5.065 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.331 -0.510 -6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.067 0.153 -4.524 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.932 -1.599 -4.805 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.373 -1.856 -6.638 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.975 -2.946 -5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.567 -2.154 -5.352 1.00 0.00 H new ATOM 232 N LEU A 15 -3.639 -2.657 -0.645 1.00 0.00 N ATOM 233 CA LEU A 15 -2.843 -2.942 0.532 1.00 0.00 C ATOM 234 C LEU A 15 -2.719 -4.447 0.720 1.00 0.00 C ATOM 235 O LEU A 15 -1.924 -4.910 1.536 1.00 0.00 O ATOM 236 CB LEU A 15 -3.492 -2.297 1.753 1.00 0.00 C ATOM 237 CG LEU A 15 -3.199 -0.799 1.753 1.00 0.00 C ATOM 238 CD1 LEU A 15 -4.414 -0.042 2.281 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.995 -0.517 2.648 1.00 0.00 C ATOM 0 H LEU A 15 -4.535 -2.211 -0.448 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.842 -2.528 0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.568 -2.468 1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.109 -2.753 2.666 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.981 -0.471 0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.204 1.028 2.281 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.274 -0.243 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.633 -0.369 3.298 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.785 0.553 2.649 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.213 -0.845 3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.127 -1.057 2.271 1.00 0.00 H new ATOM 251 N LYS A 16 -3.508 -5.212 -0.038 1.00 0.00 N ATOM 252 CA LYS A 16 -3.481 -6.658 0.050 1.00 0.00 C ATOM 253 C LYS A 16 -2.259 -7.199 -0.679 1.00 0.00 C ATOM 254 O LYS A 16 -2.180 -8.392 -0.964 1.00 0.00 O ATOM 255 CB LYS A 16 -4.764 -7.227 -0.550 1.00 0.00 C ATOM 256 CG LYS A 16 -5.283 -8.355 0.337 1.00 0.00 C ATOM 257 CD LYS A 16 -6.022 -9.378 -0.520 1.00 0.00 C ATOM 258 CE LYS A 16 -6.234 -10.658 0.285 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.667 -11.762 -0.585 1.00 0.00 N ATOM 0 H LYS A 16 -4.172 -4.844 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.418 -6.960 1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.516 -6.443 -0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.574 -7.600 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.454 -8.833 0.858 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.950 -7.954 1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.982 -8.974 -0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.450 -9.594 -1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.308 -10.931 0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.982 -10.485 1.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.804 -12.620 -0.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.562 -11.508 -1.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.941 -11.939 -1.308 1.00 0.00 H new ATOM 273 N LYS A 17 -1.304 -6.317 -0.982 1.00 0.00 N ATOM 274 CA LYS A 17 -0.093 -6.710 -1.675 1.00 0.00 C ATOM 275 C LYS A 17 0.897 -5.555 -1.683 1.00 0.00 C ATOM 276 O LYS A 17 2.106 -5.770 -1.632 1.00 0.00 O ATOM 277 CB LYS A 17 -0.439 -7.136 -3.098 1.00 0.00 C ATOM 278 CG LYS A 17 0.518 -6.462 -4.077 1.00 0.00 C ATOM 279 CD LYS A 17 0.302 -4.952 -4.044 1.00 0.00 C ATOM 280 CE LYS A 17 0.084 -4.438 -5.464 1.00 0.00 C ATOM 281 NZ LYS A 17 -1.302 -3.983 -5.654 1.00 0.00 N ATOM 0 H LYS A 17 -1.354 -5.324 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 17 0.368 -7.552 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.369 -8.220 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.468 -6.862 -3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.549 -6.698 -3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.351 -6.842 -5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.560 -4.711 -3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.166 -4.460 -3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.771 -3.616 -5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.312 -5.228 -6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.311 -3.144 -6.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.859 -4.742 -6.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.718 -3.742 -4.732 1.00 0.00 H new ATOM 295 N TRP A 18 0.383 -4.325 -1.749 1.00 0.00 N ATOM 296 CA TRP A 18 1.226 -3.146 -1.763 1.00 0.00 C ATOM 297 C TRP A 18 1.722 -2.848 -0.355 1.00 0.00 C ATOM 298 O TRP A 18 2.841 -2.373 -0.176 1.00 0.00 O ATOM 299 CB TRP A 18 0.438 -1.964 -2.320 1.00 0.00 C ATOM 300 CG TRP A 18 1.233 -1.017 -3.160 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.281 -1.022 -4.510 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.100 0.078 -2.735 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.112 -0.012 -4.946 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.646 0.699 -3.891 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.482 0.611 -1.490 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.521 1.786 -3.818 1.00 0.00 C ATOM 307 CZ3 TRP A 18 3.359 1.702 -1.406 1.00 0.00 C ATOM 308 CH2 TRP A 18 3.879 2.290 -2.565 1.00 0.00 C ATOM 0 H TRP A 18 -0.617 -4.128 -1.793 1.00 0.00 H new ATOM 0 HA TRP A 18 2.092 -3.322 -2.402 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.391 -2.347 -2.915 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.003 -1.411 -1.487 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.750 -1.711 -5.150 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.308 0.185 -5.927 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.093 0.172 -0.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.916 2.231 -4.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.636 2.092 -0.438 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.554 3.130 -2.491 1.00 0.00 H new ATOM 319 N LYS A 19 0.885 -3.129 0.646 1.00 0.00 N ATOM 320 CA LYS A 19 1.243 -2.889 2.030 1.00 0.00 C ATOM 321 C LYS A 19 2.516 -3.649 2.374 1.00 0.00 C ATOM 322 O LYS A 19 3.390 -3.122 3.058 1.00 0.00 O ATOM 323 CB LYS A 19 0.093 -3.324 2.934 1.00 0.00 C ATOM 324 CG LYS A 19 0.307 -4.771 3.368 1.00 0.00 C ATOM 325 CD LYS A 19 -0.925 -5.264 4.123 1.00 0.00 C ATOM 326 CE LYS A 19 -1.151 -6.742 3.817 1.00 0.00 C ATOM 327 NZ LYS A 19 -1.379 -7.507 5.053 1.00 0.00 N ATOM 0 H LYS A 19 -0.046 -3.524 0.515 1.00 0.00 H new ATOM 0 HA LYS A 19 1.427 -1.826 2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.038 -2.675 3.808 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.856 -3.228 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.488 -5.400 2.497 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.190 -4.844 4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.790 -5.120 5.195 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.800 -4.683 3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.008 -6.853 3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.286 -7.145 3.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.530 -8.509 4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.550 -7.418 5.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.219 -7.135 5.541 1.00 0.00 H new ATOM 341 N MET A 20 2.619 -4.892 1.898 1.00 0.00 N ATOM 342 CA MET A 20 3.782 -5.715 2.161 1.00 0.00 C ATOM 343 C MET A 20 5.032 -4.847 2.199 1.00 0.00 C ATOM 344 O MET A 20 5.837 -4.954 3.122 1.00 0.00 O ATOM 345 CB MET A 20 3.901 -6.785 1.080 1.00 0.00 C ATOM 346 CG MET A 20 5.365 -6.938 0.674 1.00 0.00 C ATOM 347 SD MET A 20 5.635 -6.939 -1.116 1.00 0.00 S ATOM 348 CE MET A 20 4.828 -5.373 -1.531 1.00 0.00 C ATOM 0 H MET A 20 1.904 -5.344 1.328 1.00 0.00 H new ATOM 0 HA MET A 20 3.674 -6.204 3.129 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.514 -7.735 1.449 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.299 -6.510 0.214 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.941 -6.126 1.118 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.752 -7.868 1.090 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.328 -5.466 -2.495 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.094 -5.127 -0.763 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.576 -4.582 -1.585 1.00 0.00 H new ATOM 358 N ARG A 21 5.193 -3.986 1.192 1.00 0.00 N ATOM 359 CA ARG A 21 6.342 -3.106 1.114 1.00 0.00 C ATOM 360 C ARG A 21 6.017 -1.775 1.777 1.00 0.00 C ATOM 361 O ARG A 21 6.867 -1.187 2.442 1.00 0.00 O ATOM 362 CB ARG A 21 6.727 -2.903 -0.348 1.00 0.00 C ATOM 363 CG ARG A 21 7.503 -4.119 -0.844 1.00 0.00 C ATOM 364 CD ARG A 21 7.495 -4.141 -2.370 1.00 0.00 C ATOM 365 NE ARG A 21 7.478 -5.514 -2.876 1.00 0.00 N ATOM 366 CZ ARG A 21 7.081 -5.825 -4.117 1.00 0.00 C ATOM 367 NH1 ARG A 21 6.679 -4.859 -4.954 1.00 0.00 N ATOM 368 NH2 ARG A 21 7.087 -7.103 -4.522 1.00 0.00 N ATOM 0 H ARG A 21 4.534 -3.886 0.420 1.00 0.00 H new ATOM 0 HA ARG A 21 7.186 -3.554 1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.833 -2.757 -0.954 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.333 -2.003 -0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.528 -4.084 -0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.055 -5.033 -0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.622 -3.603 -2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.375 -3.621 -2.749 1.00 0.00 H new ATOM 0 HE ARG A 21 7.781 -6.266 -2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.675 -3.887 -4.646 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.377 -5.096 -5.899 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.394 -7.838 -3.885 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.785 -7.340 -5.467 1.00 0.00 H new ATOM 382 N ARG A 22 4.783 -1.300 1.593 1.00 0.00 N ATOM 383 CA ARG A 22 4.354 -0.043 2.171 1.00 0.00 C ATOM 384 C ARG A 22 4.386 -0.136 3.690 1.00 0.00 C ATOM 385 O ARG A 22 3.859 0.734 4.379 1.00 0.00 O ATOM 386 CB ARG A 22 2.947 0.287 1.681 1.00 0.00 C ATOM 387 CG ARG A 22 1.974 0.239 2.855 1.00 0.00 C ATOM 388 CD ARG A 22 1.823 1.637 3.448 1.00 0.00 C ATOM 389 NE ARG A 22 2.904 2.517 3.002 1.00 0.00 N ATOM 390 CZ ARG A 22 2.760 3.844 2.889 1.00 0.00 C ATOM 391 NH1 ARG A 22 1.588 4.419 3.193 1.00 0.00 N ATOM 392 NH2 ARG A 22 3.787 4.597 2.473 1.00 0.00 N ATOM 0 H ARG A 22 4.067 -1.776 1.044 1.00 0.00 H new ATOM 0 HA ARG A 22 5.030 0.754 1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.933 1.276 1.223 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.642 -0.424 0.913 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.005 -0.133 2.523 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.338 -0.453 3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.862 2.058 3.154 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.825 1.576 4.536 1.00 0.00 H new ATOM 0 HE ARG A 22 3.806 2.102 2.767 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.806 3.846 3.510 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.478 5.429 3.107 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.679 4.160 2.242 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.677 5.607 2.387 1.00 0.00 H new ATOM 406 N ASN A 23 5.009 -1.196 4.212 1.00 0.00 N ATOM 407 CA ASN A 23 5.106 -1.395 5.644 1.00 0.00 C ATOM 408 C ASN A 23 6.515 -1.838 6.012 1.00 0.00 C ATOM 409 O ASN A 23 6.748 -2.324 7.117 1.00 0.00 O ATOM 410 CB ASN A 23 4.080 -2.435 6.083 1.00 0.00 C ATOM 411 CG ASN A 23 3.432 -2.037 7.401 1.00 0.00 C ATOM 412 OD1 ASN A 23 4.100 -1.980 8.431 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.126 -1.760 7.367 1.00 0.00 N ATOM 0 H ASN A 23 5.452 -1.927 3.655 1.00 0.00 H new ATOM 0 HA ASN A 23 4.897 -0.457 6.159 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.314 -2.543 5.315 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.564 -3.406 6.190 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.640 -1.487 8.221 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.614 -1.822 6.487 1.00 0.00 H new ATOM 420 N GLN A 24 7.457 -1.670 5.080 1.00 0.00 N ATOM 421 CA GLN A 24 8.835 -2.054 5.310 1.00 0.00 C ATOM 422 C GLN A 24 9.710 -1.546 4.173 1.00 0.00 C ATOM 423 O GLN A 24 10.081 -0.374 4.148 1.00 0.00 O ATOM 424 CB GLN A 24 8.926 -3.573 5.425 1.00 0.00 C ATOM 425 CG GLN A 24 7.830 -4.214 4.579 1.00 0.00 C ATOM 426 CD GLN A 24 8.336 -5.483 3.907 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.416 -5.490 3.322 1.00 0.00 O ATOM 428 NE2 GLN A 24 7.550 -6.559 3.993 1.00 0.00 N ATOM 0 H GLN A 24 7.280 -1.268 4.159 1.00 0.00 H new ATOM 0 HA GLN A 24 9.190 -1.610 6.240 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.905 -3.916 5.091 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.820 -3.876 6.467 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.970 -4.448 5.207 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.489 -3.508 3.822 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.661 -6.503 4.490 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.838 -7.437 3.561 1.00 0.00 H new ATOM 437 N PHE A 25 10.038 -2.430 3.228 1.00 0.00 N ATOM 438 CA PHE A 25 10.865 -2.065 2.095 1.00 0.00 C ATOM 439 C PHE A 25 10.574 -0.628 1.686 1.00 0.00 C ATOM 440 O PHE A 25 11.495 0.140 1.415 1.00 0.00 O ATOM 441 CB PHE A 25 10.593 -3.023 0.939 1.00 0.00 C ATOM 442 CG PHE A 25 11.064 -2.504 -0.398 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.488 -1.351 -0.944 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.076 -3.177 -1.093 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.923 -0.870 -2.184 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.512 -2.696 -2.334 1.00 0.00 C ATOM 447 CZ PHE A 25 11.936 -1.543 -2.879 1.00 0.00 C ATOM 0 H PHE A 25 9.738 -3.405 3.233 1.00 0.00 H new ATOM 0 HA PHE A 25 11.918 -2.137 2.369 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.083 -3.975 1.143 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.522 -3.221 0.886 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.707 -0.832 -0.408 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.520 -4.067 -0.672 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.478 0.020 -2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.293 -3.215 -2.870 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.273 -1.172 -3.836 1.00 0.00 H new ATOM 457 N TRP A 26 9.290 -0.265 1.641 1.00 0.00 N ATOM 458 CA TRP A 26 8.891 1.077 1.267 1.00 0.00 C ATOM 459 C TRP A 26 9.806 2.094 1.933 1.00 0.00 C ATOM 460 O TRP A 26 10.235 3.056 1.300 1.00 0.00 O ATOM 461 CB TRP A 26 7.439 1.306 1.673 1.00 0.00 C ATOM 462 CG TRP A 26 7.241 1.715 3.098 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.851 0.895 4.098 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.414 3.031 3.706 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.772 1.608 5.275 1.00 0.00 N ATOM 466 CE2 TRP A 26 7.109 2.933 5.091 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.798 4.297 3.230 1.00 0.00 C ATOM 468 CZ2 TRP A 26 7.180 4.029 5.955 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.872 5.404 4.088 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.565 5.274 5.448 1.00 0.00 C ATOM 0 H TRP A 26 8.514 -0.889 1.861 1.00 0.00 H new ATOM 0 HA TRP A 26 8.976 1.198 0.187 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.013 2.074 1.027 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.877 0.390 1.492 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.634 -0.158 3.992 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.498 1.206 6.171 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.040 4.419 2.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.940 3.916 7.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.169 6.366 3.696 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.625 6.131 6.102 1.00 0.00 H new ATOM 481 N VAL A 27 10.103 1.880 3.217 1.00 0.00 N ATOM 482 CA VAL A 27 10.963 2.776 3.963 1.00 0.00 C ATOM 483 C VAL A 27 12.125 3.222 3.087 1.00 0.00 C ATOM 484 O VAL A 27 12.469 4.402 3.063 1.00 0.00 O ATOM 485 CB VAL A 27 11.471 2.067 5.216 1.00 0.00 C ATOM 486 CG1 VAL A 27 10.290 1.476 5.980 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.428 0.949 4.814 1.00 0.00 C ATOM 0 H VAL A 27 9.754 1.087 3.756 1.00 0.00 H new ATOM 0 HA VAL A 27 10.401 3.660 4.265 1.00 0.00 H new ATOM 0 HB VAL A 27 11.994 2.782 5.852 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.652 0.970 6.875 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.606 2.275 6.267 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.767 0.761 5.345 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.791 0.442 5.708 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.906 0.234 4.178 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.272 1.371 4.268 1.00 0.00 H new ATOM 497 N LYS A 28 12.730 2.275 2.367 1.00 0.00 N ATOM 498 CA LYS A 28 13.848 2.577 1.495 1.00 0.00 C ATOM 499 C LYS A 28 13.395 3.503 0.374 1.00 0.00 C ATOM 500 O LYS A 28 14.135 4.395 -0.034 1.00 0.00 O ATOM 501 CB LYS A 28 14.415 1.279 0.928 1.00 0.00 C ATOM 502 CG LYS A 28 15.316 0.621 1.969 1.00 0.00 C ATOM 503 CD LYS A 28 16.668 1.327 1.993 1.00 0.00 C ATOM 504 CE LYS A 28 17.350 1.075 3.334 1.00 0.00 C ATOM 505 NZ LYS A 28 18.792 0.844 3.158 1.00 0.00 N ATOM 0 H LYS A 28 12.457 1.292 2.376 1.00 0.00 H new ATOM 0 HA LYS A 28 14.629 3.083 2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.604 0.604 0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.980 1.483 0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.850 0.672 2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.450 -0.435 1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.295 0.962 1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.534 2.397 1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.193 1.930 3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.896 0.211 3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 19.232 0.675 4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.939 0.014 2.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 19.226 1.679 2.716 1.00 0.00 H new ATOM 519 N VAL A 29 12.175 3.287 -0.122 1.00 0.00 N ATOM 520 CA VAL A 29 11.630 4.100 -1.191 1.00 0.00 C ATOM 521 C VAL A 29 11.882 5.572 -0.898 1.00 0.00 C ATOM 522 O VAL A 29 11.791 6.410 -1.793 1.00 0.00 O ATOM 523 CB VAL A 29 10.136 3.823 -1.329 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.537 4.764 -2.370 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.925 2.377 -1.769 1.00 0.00 C ATOM 0 H VAL A 29 11.550 2.551 0.207 1.00 0.00 H new ATOM 0 HA VAL A 29 12.120 3.848 -2.131 1.00 0.00 H new ATOM 0 HB VAL A 29 9.647 3.986 -0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.470 4.566 -2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.687 5.797 -2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.026 4.602 -3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.858 2.179 -1.868 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.415 2.214 -2.729 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.352 1.704 -1.025 1.00 0.00 H new ATOM 535 N GLN A 30 12.198 5.886 0.360 1.00 0.00 N ATOM 536 CA GLN A 30 12.460 7.254 0.763 1.00 0.00 C ATOM 537 C GLN A 30 13.960 7.515 0.762 1.00 0.00 C ATOM 538 O GLN A 30 14.407 8.575 0.329 1.00 0.00 O ATOM 539 CB GLN A 30 11.871 7.495 2.150 1.00 0.00 C ATOM 540 CG GLN A 30 12.967 7.352 3.202 1.00 0.00 C ATOM 541 CD GLN A 30 12.380 7.379 4.605 1.00 0.00 C ATOM 542 OE1 GLN A 30 11.657 6.464 4.995 1.00 0.00 O ATOM 543 NE2 GLN A 30 12.692 8.431 5.365 1.00 0.00 N ATOM 0 H GLN A 30 12.277 5.203 1.114 1.00 0.00 H new ATOM 0 HA GLN A 30 11.992 7.941 0.058 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.431 8.491 2.201 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.070 6.782 2.345 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.506 6.417 3.047 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.691 8.159 3.091 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.296 9.165 4.996 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.326 8.501 6.315 1.00 0.00 H new