USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 252 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 1 TYR N :NH3+ -155:sc= -0.0278 (180deg=-0.729) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -1.2 X(o=-1.2,f=-0.9) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -162:sc= -0.0979 (180deg=-0.571) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0505 USER MOD Single : A 11 SER OG : rot 180:sc= 0.011 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -129:sc= -0.428 (180deg=-4.09!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 170:sc=-0.00252 (180deg=-0.111) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.435 4.075 1.794 1.00 0.00 N ATOM 2 CA TYR A 1 -10.724 3.287 0.613 1.00 0.00 C ATOM 3 C TYR A 1 -9.416 3.038 -0.105 1.00 0.00 C ATOM 4 O TYR A 1 -9.137 1.943 -0.618 1.00 0.00 O ATOM 5 CB TYR A 1 -11.709 4.046 -0.289 1.00 0.00 C ATOM 6 CG TYR A 1 -12.142 3.288 -1.523 1.00 0.00 C ATOM 7 CD1 TYR A 1 -13.145 2.334 -1.455 1.00 0.00 C ATOM 8 CD2 TYR A 1 -11.544 3.524 -2.753 1.00 0.00 C ATOM 9 CE1 TYR A 1 -13.539 1.638 -2.574 1.00 0.00 C ATOM 10 CE2 TYR A 1 -11.929 2.830 -3.874 1.00 0.00 C ATOM 11 CZ TYR A 1 -12.928 1.889 -3.779 1.00 0.00 C ATOM 12 OH TYR A 1 -13.302 1.191 -4.890 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.175 3.915 2.507 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.513 3.793 2.183 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.410 5.083 1.541 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.184 2.336 0.882 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -12.594 4.301 0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -11.250 4.985 -0.598 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -13.625 2.134 -0.508 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -10.763 4.266 -2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -14.324 0.899 -2.506 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -11.451 3.022 -4.823 1.00 0.00 H new ATOM 0 HH TYR A 1 -12.773 1.491 -5.658 1.00 0.00 H new ATOM 22 N CYS A 2 -8.615 4.052 -0.099 1.00 0.00 N ATOM 23 CA CYS A 2 -7.318 4.019 -0.673 1.00 0.00 C ATOM 24 C CYS A 2 -6.280 4.465 0.316 1.00 0.00 C ATOM 25 O CYS A 2 -6.496 5.376 1.121 1.00 0.00 O ATOM 26 CB CYS A 2 -7.248 4.793 -1.982 1.00 0.00 C ATOM 27 SG CYS A 2 -7.851 3.847 -3.415 1.00 0.00 S ATOM 0 H CYS A 2 -8.856 4.951 0.319 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.097 2.982 -0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.834 5.707 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.216 5.094 -2.163 1.00 0.00 H new ATOM 32 N GLN A 3 -5.159 3.850 0.219 1.00 0.00 N ATOM 33 CA GLN A 3 -4.090 3.987 1.163 1.00 0.00 C ATOM 34 C GLN A 3 -3.227 5.173 0.780 1.00 0.00 C ATOM 35 O GLN A 3 -2.553 5.144 -0.245 1.00 0.00 O ATOM 36 CB GLN A 3 -3.245 2.686 1.137 1.00 0.00 C ATOM 37 CG GLN A 3 -3.895 1.388 1.721 1.00 0.00 C ATOM 38 CD GLN A 3 -5.360 1.171 1.357 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.680 0.636 0.305 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.244 1.510 2.259 1.00 0.00 N ATOM 0 H GLN A 3 -4.944 3.211 -0.546 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.487 4.151 2.165 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.968 2.486 0.102 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.321 2.874 1.684 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.321 0.528 1.377 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.808 1.415 2.807 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.943 1.955 3.126 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.234 1.330 2.095 1.00 0.00 H new ATOM 49 N LYS A 4 -3.304 6.234 1.559 1.00 0.00 N ATOM 50 CA LYS A 4 -2.495 7.419 1.302 1.00 0.00 C ATOM 51 C LYS A 4 -1.313 7.398 2.226 1.00 0.00 C ATOM 52 O LYS A 4 -1.444 7.661 3.429 1.00 0.00 O ATOM 53 CB LYS A 4 -3.284 8.685 1.565 1.00 0.00 C ATOM 54 CG LYS A 4 -4.534 8.848 0.753 1.00 0.00 C ATOM 55 CD LYS A 4 -5.154 10.179 1.073 1.00 0.00 C ATOM 56 CE LYS A 4 -6.499 10.345 0.404 1.00 0.00 C ATOM 57 NZ LYS A 4 -7.133 11.639 0.733 1.00 0.00 N ATOM 0 H LYS A 4 -3.915 6.304 2.373 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.183 7.409 0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.552 8.712 2.621 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.636 9.541 1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.303 8.786 -0.310 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.235 8.043 0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.270 10.276 2.152 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.486 10.978 0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.377 10.267 -0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.157 9.532 0.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.052 11.707 0.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.275 11.705 1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.519 12.417 0.418 1.00 0.00 H new ATOM 71 N TRP A 5 -0.171 7.203 1.656 1.00 0.00 N ATOM 72 CA TRP A 5 1.054 6.963 2.400 1.00 0.00 C ATOM 73 C TRP A 5 0.818 5.761 3.372 1.00 0.00 C ATOM 74 O TRP A 5 0.039 4.858 3.036 1.00 0.00 O ATOM 75 CB TRP A 5 1.552 8.266 3.091 1.00 0.00 C ATOM 76 CG TRP A 5 2.891 8.125 3.775 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.955 7.372 3.356 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.285 8.717 5.008 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.976 7.461 4.264 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.598 8.288 5.278 1.00 0.00 C ATOM 81 CE3 TRP A 5 2.659 9.572 5.904 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.291 8.688 6.414 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.345 9.970 7.030 1.00 0.00 C ATOM 84 CH2 TRP A 5 4.651 9.527 7.277 1.00 0.00 C ATOM 0 H TRP A 5 -0.044 7.203 0.644 1.00 0.00 H new ATOM 0 HA TRP A 5 1.868 6.681 1.732 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.618 9.058 2.345 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.811 8.581 3.826 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.985 6.794 2.444 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.875 6.985 4.193 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.653 9.919 5.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.298 8.347 6.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.868 10.635 7.735 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.161 9.857 8.170 1.00 0.00 H new ATOM 95 N MET A 6 1.464 5.754 4.535 1.00 0.00 N ATOM 96 CA MET A 6 1.410 4.641 5.461 1.00 0.00 C ATOM 97 C MET A 6 -0.009 4.314 5.929 1.00 0.00 C ATOM 98 O MET A 6 -0.598 5.019 6.757 1.00 0.00 O ATOM 99 CB MET A 6 2.367 4.855 6.666 1.00 0.00 C ATOM 100 CG MET A 6 2.135 6.142 7.467 1.00 0.00 C ATOM 101 SD MET A 6 3.205 6.295 8.922 1.00 0.00 S ATOM 102 CE MET A 6 2.637 4.907 9.909 1.00 0.00 C ATOM 0 H MET A 6 2.042 6.530 4.858 1.00 0.00 H new ATOM 0 HA MET A 6 1.755 3.770 4.904 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.271 4.004 7.341 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.393 4.856 6.298 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.298 7.000 6.815 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.094 6.178 7.787 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.953 5.042 10.943 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.549 4.851 9.866 1.00 0.00 H new ATOM 0 HE3 MET A 6 3.063 3.983 9.517 1.00 0.00 H new ATOM 112 N TRP A 7 -0.540 3.257 5.375 1.00 0.00 N ATOM 113 CA TRP A 7 -1.857 2.701 5.753 1.00 0.00 C ATOM 114 C TRP A 7 -1.702 1.208 5.833 1.00 0.00 C ATOM 115 O TRP A 7 -0.715 0.680 5.366 1.00 0.00 O ATOM 116 CB TRP A 7 -2.967 3.012 4.715 1.00 0.00 C ATOM 117 CG TRP A 7 -3.572 4.398 4.726 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.924 5.567 4.767 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.975 4.735 4.629 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.812 6.620 4.713 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.068 6.135 4.632 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.148 3.994 4.548 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.275 6.806 4.553 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.354 4.662 4.470 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.405 6.057 4.473 1.00 0.00 C ATOM 0 H TRP A 7 -0.078 2.732 4.632 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.159 3.153 6.698 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.556 2.833 3.721 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.773 2.293 4.861 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.851 5.672 4.833 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.560 7.608 4.731 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.117 2.914 4.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.317 7.885 4.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.272 4.097 4.406 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.363 6.551 4.410 1.00 0.00 H new ATOM 136 N THR A 8 -2.637 0.535 6.397 1.00 0.00 N ATOM 137 CA THR A 8 -2.559 -0.894 6.490 1.00 0.00 C ATOM 138 C THR A 8 -3.193 -1.565 5.251 1.00 0.00 C ATOM 139 O THR A 8 -4.123 -1.014 4.646 1.00 0.00 O ATOM 140 CB THR A 8 -3.221 -1.351 7.796 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.437 -0.598 7.994 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.285 -1.130 8.979 1.00 0.00 C ATOM 0 H THR A 8 -3.476 0.946 6.807 1.00 0.00 H new ATOM 0 HA THR A 8 -1.514 -1.202 6.508 1.00 0.00 H new ATOM 0 HB THR A 8 -3.445 -2.415 7.728 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.868 -0.885 8.826 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.773 -1.460 9.896 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.369 -1.701 8.830 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.043 -0.070 9.058 1.00 0.00 H new ATOM 150 N CYS A 9 -2.674 -2.710 4.860 1.00 0.00 N ATOM 151 CA CYS A 9 -3.173 -3.427 3.699 1.00 0.00 C ATOM 152 C CYS A 9 -3.608 -4.826 4.098 1.00 0.00 C ATOM 153 O CYS A 9 -3.233 -5.315 5.177 1.00 0.00 O ATOM 154 CB CYS A 9 -2.103 -3.492 2.605 1.00 0.00 C ATOM 155 SG CYS A 9 -0.503 -4.194 3.148 1.00 0.00 S ATOM 0 H CYS A 9 -1.897 -3.171 5.334 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.035 -2.890 3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.485 -4.089 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.932 -2.486 2.221 1.00 0.00 H new ATOM 160 N ASP A 10 -4.379 -5.471 3.245 1.00 0.00 N ATOM 161 CA ASP A 10 -4.912 -6.810 3.501 1.00 0.00 C ATOM 162 C ASP A 10 -4.962 -7.548 2.201 1.00 0.00 C ATOM 163 O ASP A 10 -4.548 -7.010 1.187 1.00 0.00 O ATOM 164 CB ASP A 10 -6.337 -6.757 4.091 1.00 0.00 C ATOM 165 CG ASP A 10 -6.408 -6.212 5.492 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.198 -6.985 6.460 1.00 0.00 O ATOM 167 OD2 ASP A 10 -6.682 -5.009 5.669 1.00 0.00 O ATOM 0 H ASP A 10 -4.660 -5.084 2.344 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.265 -7.308 4.223 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.963 -6.144 3.443 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.758 -7.762 4.083 1.00 0.00 H new ATOM 172 N SER A 11 -5.502 -8.743 2.210 1.00 0.00 N ATOM 173 CA SER A 11 -5.630 -9.548 1.019 1.00 0.00 C ATOM 174 C SER A 11 -6.525 -8.852 -0.008 1.00 0.00 C ATOM 175 O SER A 11 -6.237 -8.842 -1.209 1.00 0.00 O ATOM 176 CB SER A 11 -6.193 -10.912 1.409 1.00 0.00 C ATOM 177 OG SER A 11 -7.342 -10.758 2.246 1.00 0.00 O ATOM 0 H SER A 11 -5.868 -9.188 3.052 1.00 0.00 H new ATOM 0 HA SER A 11 -4.652 -9.683 0.556 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.461 -11.471 0.513 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.431 -11.491 1.930 1.00 0.00 H new ATOM 0 HG SER A 11 -7.693 -11.641 2.486 1.00 0.00 H new ATOM 183 N GLU A 12 -7.585 -8.246 0.479 1.00 0.00 N ATOM 184 CA GLU A 12 -8.518 -7.543 -0.370 1.00 0.00 C ATOM 185 C GLU A 12 -8.168 -6.076 -0.473 1.00 0.00 C ATOM 186 O GLU A 12 -8.737 -5.347 -1.282 1.00 0.00 O ATOM 187 CB GLU A 12 -9.927 -7.682 0.170 1.00 0.00 C ATOM 188 CG GLU A 12 -10.431 -9.107 0.227 1.00 0.00 C ATOM 189 CD GLU A 12 -10.417 -9.775 -1.112 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.297 -9.487 -1.934 1.00 0.00 O ATOM 191 OE2 GLU A 12 -9.511 -10.586 -1.376 1.00 0.00 O ATOM 0 H GLU A 12 -7.823 -8.227 1.471 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.459 -7.987 -1.364 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.964 -7.255 1.172 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.602 -7.094 -0.452 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.815 -9.679 0.921 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -11.447 -9.114 0.622 1.00 0.00 H new ATOM 198 N ARG A 13 -7.235 -5.633 0.323 1.00 0.00 N ATOM 199 CA ARG A 13 -6.906 -4.246 0.326 1.00 0.00 C ATOM 200 C ARG A 13 -5.558 -4.014 -0.318 1.00 0.00 C ATOM 201 O ARG A 13 -4.510 -4.322 0.263 1.00 0.00 O ATOM 202 CB ARG A 13 -6.932 -3.675 1.729 1.00 0.00 C ATOM 203 CG ARG A 13 -6.891 -2.168 1.758 1.00 0.00 C ATOM 204 CD ARG A 13 -8.146 -1.579 1.125 1.00 0.00 C ATOM 205 NE ARG A 13 -9.382 -2.052 1.774 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.624 -1.719 1.378 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.805 -1.063 0.231 1.00 0.00 N ATOM 208 NH2 ARG A 13 -11.676 -2.064 2.114 1.00 0.00 N ATOM 0 H ARG A 13 -6.697 -6.210 0.970 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.663 -3.725 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.834 -4.017 2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.083 -4.066 2.289 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.801 -1.822 2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.009 -1.814 1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.102 -0.491 1.184 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.172 -1.840 0.067 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.290 -2.674 2.577 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.002 -0.814 -0.346 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.747 -0.811 -0.069 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.543 -2.583 2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.616 -1.810 1.811 1.00 0.00 H new ATOM 222 N LYS A 14 -5.598 -3.485 -1.498 1.00 0.00 N ATOM 223 CA LYS A 14 -4.407 -3.182 -2.255 1.00 0.00 C ATOM 224 C LYS A 14 -4.061 -1.727 -2.025 1.00 0.00 C ATOM 225 O LYS A 14 -4.959 -0.889 -1.893 1.00 0.00 O ATOM 226 CB LYS A 14 -4.583 -3.458 -3.778 1.00 0.00 C ATOM 227 CG LYS A 14 -5.534 -2.515 -4.544 1.00 0.00 C ATOM 228 CD LYS A 14 -7.004 -2.727 -4.229 1.00 0.00 C ATOM 229 CE LYS A 14 -7.859 -1.722 -4.976 1.00 0.00 C ATOM 230 NZ LYS A 14 -9.294 -1.984 -4.804 1.00 0.00 N ATOM 0 H LYS A 14 -6.466 -3.245 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.603 -3.833 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.601 -3.409 -4.249 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.944 -4.479 -3.900 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.269 -1.483 -4.313 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.379 -2.652 -5.614 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.298 -3.740 -4.505 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.170 -2.628 -3.156 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.629 -0.717 -4.622 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.610 -1.752 -6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.842 -1.274 -5.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.519 -2.933 -5.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.538 -1.930 -3.794 1.00 0.00 H new ATOM 244 N CYS A 15 -2.801 -1.421 -1.970 1.00 0.00 N ATOM 245 CA CYS A 15 -2.378 -0.077 -1.685 1.00 0.00 C ATOM 246 C CYS A 15 -2.442 0.784 -2.946 1.00 0.00 C ATOM 247 O CYS A 15 -1.702 0.558 -3.922 1.00 0.00 O ATOM 248 CB CYS A 15 -0.981 -0.089 -1.108 1.00 0.00 C ATOM 249 SG CYS A 15 -0.714 -1.386 0.161 1.00 0.00 S ATOM 0 H CYS A 15 -2.041 -2.085 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.053 0.359 -0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.265 -0.233 -1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.772 0.886 -0.667 1.00 0.00 H new ATOM 254 N CYS A 16 -3.346 1.731 -2.931 1.00 0.00 N ATOM 255 CA CYS A 16 -3.574 2.641 -4.057 1.00 0.00 C ATOM 256 C CYS A 16 -2.366 3.561 -4.306 1.00 0.00 C ATOM 257 O CYS A 16 -1.487 3.685 -3.448 1.00 0.00 O ATOM 258 CB CYS A 16 -4.842 3.464 -3.819 1.00 0.00 C ATOM 259 SG CYS A 16 -6.379 2.467 -3.690 1.00 0.00 S ATOM 0 H CYS A 16 -3.958 1.905 -2.134 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.706 2.035 -4.954 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.720 4.041 -2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.955 4.180 -4.634 1.00 0.00 H new ATOM 264 N GLU A 17 -2.332 4.153 -5.512 1.00 0.00 N ATOM 265 CA GLU A 17 -1.275 5.058 -5.997 1.00 0.00 C ATOM 266 C GLU A 17 0.026 4.268 -6.238 1.00 0.00 C ATOM 267 O GLU A 17 1.127 4.829 -6.365 1.00 0.00 O ATOM 268 CB GLU A 17 -1.058 6.251 -5.039 1.00 0.00 C ATOM 269 CG GLU A 17 -0.223 7.384 -5.625 1.00 0.00 C ATOM 270 CD GLU A 17 0.074 8.466 -4.631 1.00 0.00 C ATOM 271 OE1 GLU A 17 -0.784 9.343 -4.425 1.00 0.00 O ATOM 272 OE2 GLU A 17 1.184 8.474 -4.047 1.00 0.00 O ATOM 0 H GLU A 17 -3.068 4.009 -6.203 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.596 5.484 -6.948 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.030 6.647 -4.745 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.573 5.890 -4.132 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.715 6.978 -6.004 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.751 7.815 -6.476 1.00 0.00 H new ATOM 279 N GLY A 18 -0.125 2.966 -6.357 1.00 0.00 N ATOM 280 CA GLY A 18 0.998 2.097 -6.580 1.00 0.00 C ATOM 281 C GLY A 18 1.926 2.067 -5.395 1.00 0.00 C ATOM 282 O GLY A 18 3.104 2.445 -5.498 1.00 0.00 O ATOM 0 H GLY A 18 -1.025 2.488 -6.302 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.641 1.088 -6.788 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.545 2.430 -7.462 1.00 0.00 H new ATOM 286 N MET A 19 1.400 1.673 -4.268 1.00 0.00 N ATOM 287 CA MET A 19 2.190 1.559 -3.066 1.00 0.00 C ATOM 288 C MET A 19 2.333 0.099 -2.710 1.00 0.00 C ATOM 289 O MET A 19 1.518 -0.727 -3.145 1.00 0.00 O ATOM 290 CB MET A 19 1.575 2.360 -1.913 1.00 0.00 C ATOM 291 CG MET A 19 1.525 3.852 -2.176 1.00 0.00 C ATOM 292 SD MET A 19 0.938 4.805 -0.770 1.00 0.00 S ATOM 293 CE MET A 19 0.975 6.447 -1.483 1.00 0.00 C ATOM 0 H MET A 19 0.418 1.422 -4.153 1.00 0.00 H new ATOM 0 HA MET A 19 3.178 1.982 -3.245 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.564 1.997 -1.727 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.151 2.178 -1.006 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.521 4.199 -2.450 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.875 4.041 -3.031 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.518 7.120 -0.819 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.474 6.412 -2.452 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.044 6.810 -1.613 1.00 0.00 H new ATOM 303 N VAL A 20 3.339 -0.230 -1.951 1.00 0.00 N ATOM 304 CA VAL A 20 3.605 -1.619 -1.620 1.00 0.00 C ATOM 305 C VAL A 20 2.920 -2.045 -0.333 1.00 0.00 C ATOM 306 O VAL A 20 2.821 -1.267 0.614 1.00 0.00 O ATOM 307 CB VAL A 20 5.124 -1.935 -1.546 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.769 -1.739 -2.902 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.825 -1.076 -0.494 1.00 0.00 C ATOM 0 H VAL A 20 3.994 0.438 -1.545 1.00 0.00 H new ATOM 0 HA VAL A 20 3.182 -2.200 -2.440 1.00 0.00 H new ATOM 0 HB VAL A 20 5.233 -2.978 -1.249 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.833 -1.964 -2.835 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.302 -2.406 -3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.636 -0.706 -3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.886 -1.324 -0.470 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.704 -0.022 -0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.385 -1.268 0.485 1.00 0.00 H new ATOM 319 N CYS A 21 2.438 -3.264 -0.318 1.00 0.00 N ATOM 320 CA CYS A 21 1.789 -3.821 0.845 1.00 0.00 C ATOM 321 C CYS A 21 2.847 -4.367 1.796 1.00 0.00 C ATOM 322 O CYS A 21 3.730 -5.161 1.401 1.00 0.00 O ATOM 323 CB CYS A 21 0.785 -4.914 0.438 1.00 0.00 C ATOM 324 SG CYS A 21 -0.139 -5.694 1.824 1.00 0.00 S ATOM 0 H CYS A 21 2.485 -3.900 -1.114 1.00 0.00 H new ATOM 0 HA CYS A 21 1.226 -3.039 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.066 -4.482 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.322 -5.694 -0.102 1.00 0.00 H new ATOM 329 N ARG A 22 2.782 -3.928 3.019 1.00 0.00 N ATOM 330 CA ARG A 22 3.739 -4.270 4.034 1.00 0.00 C ATOM 331 C ARG A 22 3.006 -4.057 5.354 1.00 0.00 C ATOM 332 O ARG A 22 1.772 -4.166 5.368 1.00 0.00 O ATOM 333 CB ARG A 22 4.919 -3.298 3.887 1.00 0.00 C ATOM 334 CG ARG A 22 6.272 -3.831 4.330 1.00 0.00 C ATOM 335 CD ARG A 22 6.655 -5.089 3.545 1.00 0.00 C ATOM 336 NE ARG A 22 6.513 -4.907 2.089 1.00 0.00 N ATOM 337 CZ ARG A 22 7.522 -4.728 1.228 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.770 -4.588 1.670 1.00 0.00 N ATOM 339 NH2 ARG A 22 7.276 -4.681 -0.073 1.00 0.00 N ATOM 0 H ARG A 22 2.043 -3.306 3.348 1.00 0.00 H new ATOM 0 HA ARG A 22 4.121 -5.289 3.970 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.992 -2.999 2.841 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.698 -2.398 4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.033 -3.064 4.187 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.245 -4.058 5.396 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.686 -5.359 3.776 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.028 -5.920 3.868 1.00 0.00 H new ATOM 0 HE ARG A 22 5.568 -4.918 1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.963 -4.617 2.671 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.533 -4.452 1.007 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.320 -4.781 -0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.042 -4.545 -0.732 1.00 0.00 H new ATOM 353 N LEU A 23 3.715 -3.783 6.449 1.00 0.00 N ATOM 354 CA LEU A 23 3.044 -3.427 7.709 1.00 0.00 C ATOM 355 C LEU A 23 2.235 -2.168 7.455 1.00 0.00 C ATOM 356 O LEU A 23 1.112 -2.006 7.950 1.00 0.00 O ATOM 357 CB LEU A 23 4.047 -3.183 8.849 1.00 0.00 C ATOM 358 CG LEU A 23 4.948 -4.355 9.234 1.00 0.00 C ATOM 359 CD1 LEU A 23 5.910 -3.939 10.327 1.00 0.00 C ATOM 360 CD2 LEU A 23 4.118 -5.544 9.689 1.00 0.00 C ATOM 0 H LEU A 23 4.734 -3.798 6.495 1.00 0.00 H new ATOM 0 HA LEU A 23 2.406 -4.254 8.022 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.683 -2.343 8.569 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.488 -2.878 9.734 1.00 0.00 H new ATOM 0 HG LEU A 23 5.520 -4.652 8.355 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.546 -4.783 10.592 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.529 -3.115 9.972 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.348 -3.619 11.204 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.779 -6.368 9.958 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.520 -5.260 10.555 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.458 -5.858 8.880 1.00 0.00 H new ATOM 372 N TRP A 24 2.816 -1.303 6.658 1.00 0.00 N ATOM 373 CA TRP A 24 2.173 -0.129 6.154 1.00 0.00 C ATOM 374 C TRP A 24 2.484 0.025 4.693 1.00 0.00 C ATOM 375 O TRP A 24 3.620 -0.221 4.260 1.00 0.00 O ATOM 376 CB TRP A 24 2.589 1.138 6.901 1.00 0.00 C ATOM 377 CG TRP A 24 1.958 1.283 8.236 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.705 1.746 8.496 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.550 0.987 9.486 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.470 1.734 9.847 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.598 1.273 10.480 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.794 0.498 9.859 1.00 0.00 C ATOM 383 CZ2 TRP A 24 1.861 1.085 11.828 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.060 0.311 11.195 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.100 0.602 12.165 1.00 0.00 C ATOM 0 H TRP A 24 3.779 -1.407 6.337 1.00 0.00 H new ATOM 0 HA TRP A 24 1.101 -0.257 6.306 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.672 1.139 7.020 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.335 2.006 6.293 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -0.001 2.075 7.748 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.396 2.019 10.304 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.540 0.268 9.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.121 1.310 12.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.026 -0.066 11.498 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.338 0.443 13.206 1.00 0.00 H new ATOM 396 N CYS A 25 1.481 0.371 3.936 1.00 0.00 N ATOM 397 CA CYS A 25 1.636 0.680 2.548 1.00 0.00 C ATOM 398 C CYS A 25 2.423 1.940 2.457 1.00 0.00 C ATOM 399 O CYS A 25 2.088 2.913 3.144 1.00 0.00 O ATOM 400 CB CYS A 25 0.283 0.928 1.880 1.00 0.00 C ATOM 401 SG CYS A 25 -0.894 -0.453 1.962 1.00 0.00 S ATOM 0 H CYS A 25 0.521 0.446 4.273 1.00 0.00 H new ATOM 0 HA CYS A 25 2.126 -0.156 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.176 1.802 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.454 1.175 0.832 1.00 0.00 H new ATOM 406 N LYS A 26 3.486 1.912 1.693 1.00 0.00 N ATOM 407 CA LYS A 26 4.292 3.073 1.449 1.00 0.00 C ATOM 408 C LYS A 26 4.639 3.155 -0.011 1.00 0.00 C ATOM 409 O LYS A 26 4.524 2.160 -0.749 1.00 0.00 O ATOM 410 CB LYS A 26 5.555 3.119 2.317 1.00 0.00 C ATOM 411 CG LYS A 26 5.289 3.343 3.795 1.00 0.00 C ATOM 412 CD LYS A 26 6.576 3.550 4.553 1.00 0.00 C ATOM 413 CE LYS A 26 6.311 3.934 5.996 1.00 0.00 C ATOM 414 NZ LYS A 26 7.553 4.305 6.704 1.00 0.00 N ATOM 0 H LYS A 26 3.816 1.071 1.219 1.00 0.00 H new ATOM 0 HA LYS A 26 3.700 3.944 1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.100 2.183 2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.204 3.915 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.644 4.212 3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.755 2.486 4.206 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.170 2.637 4.521 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.164 4.330 4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.612 4.770 6.027 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.834 3.101 6.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.329 4.561 7.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.210 3.499 6.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.995 5.117 6.227 1.00 0.00 H new ATOM 428 N LYS A 27 5.071 4.310 -0.419 1.00 0.00 N ATOM 429 CA LYS A 27 5.327 4.597 -1.803 1.00 0.00 C ATOM 430 C LYS A 27 6.764 4.294 -2.203 1.00 0.00 C ATOM 431 O LYS A 27 7.528 3.665 -1.449 1.00 0.00 O ATOM 432 CB LYS A 27 4.980 6.064 -2.087 1.00 0.00 C ATOM 433 CG LYS A 27 5.718 7.075 -1.219 1.00 0.00 C ATOM 434 CD LYS A 27 5.265 8.482 -1.541 1.00 0.00 C ATOM 435 CE LYS A 27 5.953 9.509 -0.663 1.00 0.00 C ATOM 436 NZ LYS A 27 5.455 10.869 -0.937 1.00 0.00 N ATOM 0 H LYS A 27 5.259 5.093 0.207 1.00 0.00 H new ATOM 0 HA LYS A 27 4.696 3.945 -2.406 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.197 6.278 -3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.908 6.202 -1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.536 6.860 -0.166 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.792 6.987 -1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.474 8.701 -2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.186 8.556 -1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.787 9.263 0.386 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.029 9.473 -0.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.945 11.549 -0.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.636 11.111 -1.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.432 10.908 -0.752 1.00 0.00 H new ATOM 450 N LYS A 28 7.098 4.706 -3.407 1.00 0.00 N ATOM 451 CA LYS A 28 8.420 4.573 -3.966 1.00 0.00 C ATOM 452 C LYS A 28 9.404 5.423 -3.185 1.00 0.00 C ATOM 453 O LYS A 28 9.026 6.466 -2.632 1.00 0.00 O ATOM 454 CB LYS A 28 8.410 4.977 -5.452 1.00 0.00 C ATOM 455 CG LYS A 28 7.979 6.427 -5.712 1.00 0.00 C ATOM 456 CD LYS A 28 7.967 6.766 -7.201 1.00 0.00 C ATOM 457 CE LYS A 28 6.890 5.995 -7.967 1.00 0.00 C ATOM 458 NZ LYS A 28 5.519 6.355 -7.536 1.00 0.00 N ATOM 0 H LYS A 28 6.436 5.155 -4.040 1.00 0.00 H new ATOM 0 HA LYS A 28 8.733 3.531 -3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.409 4.828 -5.863 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.740 4.309 -5.993 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.985 6.589 -5.296 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.656 7.105 -5.192 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.802 7.836 -7.326 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.944 6.542 -7.629 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.996 6.193 -9.034 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.043 4.925 -7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.828 5.938 -8.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.349 5.990 -6.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.416 7.390 -7.536 1.00 0.00 H new ATOM 472 N LEU A 29 10.635 4.956 -3.103 1.00 0.00 N ATOM 473 CA LEU A 29 11.684 5.655 -2.377 1.00 0.00 C ATOM 474 C LEU A 29 11.936 7.032 -2.974 1.00 0.00 C ATOM 475 O LEU A 29 12.508 7.178 -4.070 1.00 0.00 O ATOM 476 CB LEU A 29 12.999 4.841 -2.291 1.00 0.00 C ATOM 477 CG LEU A 29 13.018 3.602 -1.358 1.00 0.00 C ATOM 478 CD1 LEU A 29 12.093 2.490 -1.838 1.00 0.00 C ATOM 479 CD2 LEU A 29 14.437 3.080 -1.195 1.00 0.00 C ATOM 0 H LEU A 29 10.938 4.084 -3.536 1.00 0.00 H new ATOM 0 HA LEU A 29 11.325 5.779 -1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 29 13.254 4.508 -3.297 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.791 5.516 -1.969 1.00 0.00 H new ATOM 0 HG LEU A 29 12.642 3.930 -0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.147 1.649 -1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.069 2.861 -1.879 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.401 2.164 -2.832 1.00 0.00 H new ATOM 0 HD21 LEU A 29 14.432 2.211 -0.537 1.00 0.00 H new ATOM 0 HD22 LEU A 29 14.834 2.795 -2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 29 15.064 3.859 -0.761 1.00 0.00 H new ATOM 491 N TRP A 30 11.488 8.025 -2.269 1.00 0.00 N ATOM 492 CA TRP A 30 11.597 9.399 -2.689 1.00 0.00 C ATOM 493 C TRP A 30 12.714 10.082 -1.921 1.00 0.00 C ATOM 494 O TRP A 30 12.946 9.774 -0.741 1.00 0.00 O ATOM 495 CB TRP A 30 10.263 10.114 -2.444 1.00 0.00 C ATOM 496 CG TRP A 30 10.218 11.526 -2.913 1.00 0.00 C ATOM 497 CD1 TRP A 30 9.802 11.946 -4.122 1.00 0.00 C ATOM 498 CD2 TRP A 30 10.584 12.709 -2.178 1.00 0.00 C ATOM 499 NE1 TRP A 30 9.882 13.311 -4.205 1.00 0.00 N ATOM 500 CE2 TRP A 30 10.362 13.805 -3.027 1.00 0.00 C ATOM 501 CE3 TRP A 30 11.079 12.945 -0.891 1.00 0.00 C ATOM 502 CZ2 TRP A 30 10.614 15.114 -2.638 1.00 0.00 C ATOM 503 CZ3 TRP A 30 11.330 14.247 -0.506 1.00 0.00 C ATOM 504 CH2 TRP A 30 11.097 15.315 -1.376 1.00 0.00 C ATOM 0 H TRP A 30 11.026 7.907 -1.367 1.00 0.00 H new ATOM 0 HA TRP A 30 11.830 9.440 -3.753 1.00 0.00 H new ATOM 0 HB2 TRP A 30 9.470 9.555 -2.941 1.00 0.00 H new ATOM 0 HB3 TRP A 30 10.046 10.093 -1.376 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.455 11.299 -4.914 1.00 0.00 H new ATOM 0 HE1 TRP A 30 9.624 13.870 -5.018 1.00 0.00 H new ATOM 0 HE3 TRP A 30 11.261 12.125 -0.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 10.435 15.942 -3.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 11.713 14.443 0.485 1.00 0.00 H new ATOM 0 HH2 TRP A 30 11.303 16.322 -1.044 1.00 0.00 H new TER 515 TRP A 30