USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 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+ 134:sc= 0.359 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.795 K(o=-0.79,f=-1.5) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 169:sc= -0.0897 (180deg=-0.342) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.56 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -143:sc= -0.744 (180deg=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc=-0.00712 (180deg=-0.117) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 150:sc= 1.28 (180deg=0.975) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -11.937 0.069 3.490 1.00 0.00 N ATOM 2 CA TYR A 1 -10.919 1.084 3.275 1.00 0.00 C ATOM 3 C TYR A 1 -9.810 0.484 2.468 1.00 0.00 C ATOM 4 O TYR A 1 -9.569 -0.724 2.552 1.00 0.00 O ATOM 5 CB TYR A 1 -10.291 1.534 4.604 1.00 0.00 C ATOM 6 CG TYR A 1 -11.224 2.086 5.651 1.00 0.00 C ATOM 7 CD1 TYR A 1 -11.748 1.267 6.641 1.00 0.00 C ATOM 8 CD2 TYR A 1 -11.545 3.431 5.680 1.00 0.00 C ATOM 9 CE1 TYR A 1 -12.561 1.774 7.623 1.00 0.00 C ATOM 10 CE2 TYR A 1 -12.367 3.943 6.656 1.00 0.00 C ATOM 11 CZ TYR A 1 -12.870 3.111 7.625 1.00 0.00 C ATOM 12 OH TYR A 1 -13.664 3.616 8.615 1.00 0.00 O ATOM 0 H1 TYR A 1 -12.228 0.075 4.488 1.00 0.00 H new ATOM 0 H2 TYR A 1 -12.761 0.271 2.888 1.00 0.00 H new ATOM 0 H3 TYR A 1 -11.552 -0.866 3.247 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.391 1.931 2.778 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -9.764 0.682 5.035 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.541 2.294 4.384 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.512 0.213 6.638 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -11.144 4.090 4.924 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.956 1.124 8.390 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -12.616 4.994 6.660 1.00 0.00 H new ATOM 0 HH TYR A 1 -13.789 4.578 8.476 1.00 0.00 H new ATOM 24 N CYS A 2 -9.153 1.283 1.682 1.00 0.00 N ATOM 25 CA CYS A 2 -7.938 0.854 1.059 1.00 0.00 C ATOM 26 C CYS A 2 -6.821 1.213 2.024 1.00 0.00 C ATOM 27 O CYS A 2 -6.995 2.123 2.867 1.00 0.00 O ATOM 28 CB CYS A 2 -7.731 1.515 -0.315 1.00 0.00 C ATOM 29 SG CYS A 2 -7.712 3.344 -0.309 1.00 0.00 S ATOM 0 H CYS A 2 -9.438 2.236 1.457 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.961 -0.218 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.789 1.160 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.523 1.179 -0.984 1.00 0.00 H new ATOM 34 N GLN A 3 -5.706 0.555 1.931 1.00 0.00 N ATOM 35 CA GLN A 3 -4.656 0.780 2.882 1.00 0.00 C ATOM 36 C GLN A 3 -3.830 1.994 2.509 1.00 0.00 C ATOM 37 O GLN A 3 -3.321 2.113 1.383 1.00 0.00 O ATOM 38 CB GLN A 3 -3.789 -0.458 3.055 1.00 0.00 C ATOM 39 CG GLN A 3 -4.544 -1.707 3.471 1.00 0.00 C ATOM 40 CD GLN A 3 -5.226 -1.552 4.803 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.375 -1.156 4.887 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.514 -1.830 5.851 1.00 0.00 N ATOM 0 H GLN A 3 -5.498 -0.138 1.212 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.121 0.985 3.846 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.273 -0.658 2.116 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.023 -0.247 3.801 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.288 -1.948 2.712 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.852 -2.548 3.517 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.555 -2.160 5.743 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.913 -1.719 6.783 1.00 0.00 H new ATOM 51 N LYS A 4 -3.748 2.898 3.463 1.00 0.00 N ATOM 52 CA LYS A 4 -3.078 4.176 3.330 1.00 0.00 C ATOM 53 C LYS A 4 -1.561 4.023 3.420 1.00 0.00 C ATOM 54 O LYS A 4 -1.063 2.946 3.734 1.00 0.00 O ATOM 55 CB LYS A 4 -3.610 5.118 4.418 1.00 0.00 C ATOM 56 CG LYS A 4 -5.112 5.368 4.297 1.00 0.00 C ATOM 57 CD LYS A 4 -5.667 6.260 5.399 1.00 0.00 C ATOM 58 CE LYS A 4 -5.073 7.659 5.366 1.00 0.00 C ATOM 59 NZ LYS A 4 -5.703 8.559 6.359 1.00 0.00 N ATOM 0 H LYS A 4 -4.161 2.759 4.385 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.289 4.597 2.347 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.394 4.693 5.398 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.081 6.069 4.360 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.320 5.826 3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.635 4.412 4.316 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.750 6.326 5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.464 5.805 6.368 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.002 7.601 5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.195 8.080 4.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.266 9.501 6.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.721 8.636 6.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.565 8.173 7.315 1.00 0.00 H new ATOM 73 N TRP A 5 -0.831 5.109 3.183 1.00 0.00 N ATOM 74 CA TRP A 5 0.646 5.073 3.143 1.00 0.00 C ATOM 75 C TRP A 5 1.244 4.630 4.479 1.00 0.00 C ATOM 76 O TRP A 5 2.293 3.989 4.518 1.00 0.00 O ATOM 77 CB TRP A 5 1.244 6.445 2.741 1.00 0.00 C ATOM 78 CG TRP A 5 1.243 7.466 3.841 1.00 0.00 C ATOM 79 CD1 TRP A 5 0.181 8.141 4.328 1.00 0.00 C ATOM 80 CD2 TRP A 5 2.372 7.903 4.603 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.566 8.982 5.328 1.00 0.00 N ATOM 82 CE2 TRP A 5 1.908 8.854 5.519 1.00 0.00 C ATOM 83 CE3 TRP A 5 3.728 7.582 4.593 1.00 0.00 C ATOM 84 CZ2 TRP A 5 2.745 9.487 6.418 1.00 0.00 C ATOM 85 CZ3 TRP A 5 4.560 8.211 5.489 1.00 0.00 C ATOM 86 CH2 TRP A 5 4.064 9.154 6.389 1.00 0.00 C ATOM 0 H TRP A 5 -1.230 6.032 3.014 1.00 0.00 H new ATOM 0 HA TRP A 5 0.910 4.338 2.383 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.269 6.296 2.401 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.681 6.839 1.895 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.833 8.030 3.974 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.050 9.606 5.849 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.117 6.854 3.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.367 10.218 7.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 5.613 7.971 5.496 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.743 9.631 7.080 1.00 0.00 H new ATOM 97 N MET A 6 0.575 4.959 5.568 1.00 0.00 N ATOM 98 CA MET A 6 1.084 4.612 6.872 1.00 0.00 C ATOM 99 C MET A 6 0.512 3.272 7.336 1.00 0.00 C ATOM 100 O MET A 6 0.701 2.851 8.478 1.00 0.00 O ATOM 101 CB MET A 6 0.850 5.726 7.923 1.00 0.00 C ATOM 102 CG MET A 6 -0.604 6.048 8.231 1.00 0.00 C ATOM 103 SD MET A 6 -0.793 7.266 9.558 1.00 0.00 S ATOM 104 CE MET A 6 -0.011 8.711 8.845 1.00 0.00 C ATOM 0 H MET A 6 -0.313 5.461 5.572 1.00 0.00 H new ATOM 0 HA MET A 6 2.165 4.509 6.776 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.343 5.434 8.851 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.339 6.636 7.575 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.086 6.424 7.329 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.122 5.131 8.511 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.224 9.583 9.464 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.067 8.555 8.797 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.399 8.876 7.840 1.00 0.00 H new ATOM 114 N TRP A 7 -0.178 2.605 6.430 1.00 0.00 N ATOM 115 CA TRP A 7 -0.786 1.311 6.687 1.00 0.00 C ATOM 116 C TRP A 7 0.017 0.235 5.952 1.00 0.00 C ATOM 117 O TRP A 7 1.055 0.536 5.314 1.00 0.00 O ATOM 118 CB TRP A 7 -2.277 1.294 6.234 1.00 0.00 C ATOM 119 CG TRP A 7 -3.205 2.194 7.034 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.852 3.159 7.919 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.647 2.202 7.013 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.961 3.764 8.440 1.00 0.00 N ATOM 123 CE2 TRP A 7 -5.073 3.199 7.905 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.609 1.470 6.333 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.419 3.476 8.125 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.942 1.742 6.551 1.00 0.00 C ATOM 127 CH2 TRP A 7 -7.336 2.739 7.440 1.00 0.00 C ATOM 0 H TRP A 7 -0.334 2.950 5.483 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.771 1.111 7.758 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.325 1.589 5.186 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.647 0.271 6.295 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.835 3.414 8.177 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.954 4.521 9.123 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.316 0.695 5.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.725 4.248 8.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.693 1.173 6.024 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.388 2.931 7.589 1.00 0.00 H new ATOM 138 N THR A 8 -0.418 -0.991 6.052 1.00 0.00 N ATOM 139 CA THR A 8 0.258 -2.112 5.426 1.00 0.00 C ATOM 140 C THR A 8 -0.781 -2.923 4.650 1.00 0.00 C ATOM 141 O THR A 8 -1.981 -2.719 4.877 1.00 0.00 O ATOM 142 CB THR A 8 0.877 -3.004 6.526 1.00 0.00 C ATOM 143 OG1 THR A 8 -0.164 -3.436 7.435 1.00 0.00 O ATOM 144 CG2 THR A 8 1.933 -2.237 7.319 1.00 0.00 C ATOM 0 H THR A 8 -1.256 -1.250 6.572 1.00 0.00 H new ATOM 0 HA THR A 8 1.042 -1.759 4.756 1.00 0.00 H new ATOM 0 HB THR A 8 1.348 -3.863 6.047 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.226 -4.003 8.133 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.354 -2.886 8.087 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.726 -1.909 6.647 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.474 -1.368 7.790 1.00 0.00 H new ATOM 152 N CYS A 9 -0.389 -3.828 3.746 1.00 0.00 N ATOM 153 CA CYS A 9 -1.429 -4.604 3.102 1.00 0.00 C ATOM 154 C CYS A 9 -1.213 -6.101 3.283 1.00 0.00 C ATOM 155 O CYS A 9 -0.238 -6.538 3.928 1.00 0.00 O ATOM 156 CB CYS A 9 -1.609 -4.229 1.637 1.00 0.00 C ATOM 157 SG CYS A 9 -0.226 -4.654 0.575 1.00 0.00 S ATOM 0 H CYS A 9 0.571 -4.026 3.465 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.363 -4.351 3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.505 -4.721 1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.783 -3.155 1.570 1.00 0.00 H new ATOM 162 N ASP A 10 -2.114 -6.880 2.720 1.00 0.00 N ATOM 163 CA ASP A 10 -2.141 -8.324 2.847 1.00 0.00 C ATOM 164 C ASP A 10 -2.770 -8.864 1.560 1.00 0.00 C ATOM 165 O ASP A 10 -2.922 -8.113 0.615 1.00 0.00 O ATOM 166 CB ASP A 10 -2.993 -8.698 4.092 1.00 0.00 C ATOM 167 CG ASP A 10 -3.071 -10.182 4.384 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.106 -10.755 4.901 1.00 0.00 O ATOM 169 OD2 ASP A 10 -4.116 -10.793 4.068 1.00 0.00 O ATOM 0 H ASP A 10 -2.872 -6.515 2.143 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.147 -8.750 2.982 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.579 -8.191 4.964 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.004 -8.316 3.951 1.00 0.00 H new ATOM 174 N SER A 11 -3.146 -10.115 1.523 1.00 0.00 N ATOM 175 CA SER A 11 -3.781 -10.695 0.368 1.00 0.00 C ATOM 176 C SER A 11 -5.216 -10.160 0.271 1.00 0.00 C ATOM 177 O SER A 11 -5.785 -10.039 -0.812 1.00 0.00 O ATOM 178 CB SER A 11 -3.788 -12.212 0.521 1.00 0.00 C ATOM 179 OG SER A 11 -2.483 -12.683 0.846 1.00 0.00 O ATOM 0 H SER A 11 -3.020 -10.765 2.299 1.00 0.00 H new ATOM 0 HA SER A 11 -3.241 -10.431 -0.541 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.491 -12.502 1.301 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.129 -12.676 -0.404 1.00 0.00 H new ATOM 0 HG SER A 11 -2.502 -13.658 0.943 1.00 0.00 H new ATOM 185 N GLU A 12 -5.787 -9.831 1.423 1.00 0.00 N ATOM 186 CA GLU A 12 -7.120 -9.271 1.469 1.00 0.00 C ATOM 187 C GLU A 12 -7.046 -7.751 1.464 1.00 0.00 C ATOM 188 O GLU A 12 -7.660 -7.097 0.634 1.00 0.00 O ATOM 189 CB GLU A 12 -7.858 -9.735 2.709 1.00 0.00 C ATOM 190 CG GLU A 12 -7.927 -11.242 2.867 1.00 0.00 C ATOM 191 CD GLU A 12 -8.716 -11.636 4.079 1.00 0.00 C ATOM 192 OE1 GLU A 12 -9.950 -11.747 3.980 1.00 0.00 O ATOM 193 OE2 GLU A 12 -8.113 -11.832 5.169 1.00 0.00 O ATOM 0 H GLU A 12 -5.343 -9.945 2.334 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.663 -9.615 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.371 -9.311 3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.873 -9.337 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.381 -11.681 1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.918 -11.647 2.942 1.00 0.00 H new ATOM 200 N ARG A 13 -6.283 -7.201 2.397 1.00 0.00 N ATOM 201 CA ARG A 13 -6.133 -5.749 2.506 1.00 0.00 C ATOM 202 C ARG A 13 -5.298 -5.225 1.342 1.00 0.00 C ATOM 203 O ARG A 13 -4.161 -5.629 1.187 1.00 0.00 O ATOM 204 CB ARG A 13 -5.444 -5.363 3.833 1.00 0.00 C ATOM 205 CG ARG A 13 -6.191 -5.767 5.103 1.00 0.00 C ATOM 206 CD ARG A 13 -5.453 -5.287 6.361 1.00 0.00 C ATOM 207 NE ARG A 13 -4.110 -5.906 6.515 1.00 0.00 N ATOM 208 CZ ARG A 13 -2.996 -5.262 6.919 1.00 0.00 C ATOM 209 NH1 ARG A 13 -3.061 -4.008 7.319 1.00 0.00 N ATOM 210 NH2 ARG A 13 -1.833 -5.907 6.990 1.00 0.00 N ATOM 0 H ARG A 13 -5.757 -7.733 3.090 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.128 -5.304 2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.454 -5.818 3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.298 -4.283 3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.196 -5.346 5.086 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.300 -6.851 5.134 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.346 -4.203 6.322 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.056 -5.516 7.240 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.024 -6.899 6.297 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.957 -3.520 7.324 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.216 -3.525 7.624 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.781 -6.894 6.738 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.994 -5.414 7.296 1.00 0.00 H new ATOM 224 N LYS A 14 -5.866 -4.370 0.522 1.00 0.00 N ATOM 225 CA LYS A 14 -5.143 -3.785 -0.603 1.00 0.00 C ATOM 226 C LYS A 14 -4.775 -2.340 -0.315 1.00 0.00 C ATOM 227 O LYS A 14 -5.547 -1.614 0.309 1.00 0.00 O ATOM 228 CB LYS A 14 -5.977 -3.821 -1.883 1.00 0.00 C ATOM 229 CG LYS A 14 -6.295 -5.198 -2.417 1.00 0.00 C ATOM 230 CD LYS A 14 -7.075 -5.092 -3.712 1.00 0.00 C ATOM 231 CE LYS A 14 -7.332 -6.452 -4.324 1.00 0.00 C ATOM 232 NZ LYS A 14 -8.061 -6.338 -5.600 1.00 0.00 N ATOM 0 H LYS A 14 -6.833 -4.058 0.608 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.241 -4.381 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.915 -3.297 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.447 -3.265 -2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.372 -5.753 -2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.873 -5.757 -1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.025 -4.592 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.523 -4.473 -4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.384 -6.963 -4.489 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.907 -7.063 -3.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.222 -7.287 -5.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.976 -5.872 -5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.500 -5.775 -6.271 1.00 0.00 H new ATOM 246 N CYS A 15 -3.608 -1.925 -0.763 1.00 0.00 N ATOM 247 CA CYS A 15 -3.185 -0.535 -0.622 1.00 0.00 C ATOM 248 C CYS A 15 -3.912 0.315 -1.627 1.00 0.00 C ATOM 249 O CYS A 15 -4.312 -0.182 -2.682 1.00 0.00 O ATOM 250 CB CYS A 15 -1.675 -0.387 -0.826 1.00 0.00 C ATOM 251 SG CYS A 15 -0.661 -1.332 0.347 1.00 0.00 S ATOM 0 H CYS A 15 -2.930 -2.527 -1.230 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.425 -0.208 0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.425 -0.702 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.412 0.668 -0.747 1.00 0.00 H new ATOM 256 N CYS A 16 -4.114 1.565 -1.297 1.00 0.00 N ATOM 257 CA CYS A 16 -4.764 2.495 -2.197 1.00 0.00 C ATOM 258 C CYS A 16 -3.929 2.645 -3.479 1.00 0.00 C ATOM 259 O CYS A 16 -2.684 2.610 -3.427 1.00 0.00 O ATOM 260 CB CYS A 16 -4.935 3.854 -1.520 1.00 0.00 C ATOM 261 SG CYS A 16 -5.780 3.813 0.104 1.00 0.00 S ATOM 0 H CYS A 16 -3.836 1.969 -0.403 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.750 2.109 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.951 4.303 -1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.497 4.507 -2.188 1.00 0.00 H new ATOM 266 N LYS A 17 -4.609 2.775 -4.613 1.00 0.00 N ATOM 267 CA LYS A 17 -3.965 2.894 -5.914 1.00 0.00 C ATOM 268 C LYS A 17 -3.039 4.103 -5.946 1.00 0.00 C ATOM 269 O LYS A 17 -3.391 5.190 -5.462 1.00 0.00 O ATOM 270 CB LYS A 17 -5.005 2.994 -7.026 1.00 0.00 C ATOM 271 CG LYS A 17 -5.930 1.793 -7.138 1.00 0.00 C ATOM 272 CD LYS A 17 -6.940 1.989 -8.258 1.00 0.00 C ATOM 273 CE LYS A 17 -7.891 0.812 -8.359 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.892 1.003 -9.433 1.00 0.00 N ATOM 0 H LYS A 17 -5.628 2.801 -4.655 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.369 1.996 -6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.609 3.887 -6.862 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.489 3.129 -7.977 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.344 0.893 -7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.453 1.642 -6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.507 2.903 -8.082 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.415 2.117 -9.205 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.323 -0.099 -8.550 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.402 0.675 -7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.523 0.177 -9.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.451 1.858 -9.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.406 1.108 -10.346 1.00 0.00 H new ATOM 288 N GLY A 18 -1.871 3.913 -6.495 1.00 0.00 N ATOM 289 CA GLY A 18 -0.861 4.949 -6.480 1.00 0.00 C ATOM 290 C GLY A 18 0.273 4.509 -5.594 1.00 0.00 C ATOM 291 O GLY A 18 1.382 5.059 -5.620 1.00 0.00 O ATOM 0 H GLY A 18 -1.589 3.050 -6.961 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.499 5.137 -7.491 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.285 5.884 -6.114 1.00 0.00 H new ATOM 295 N MET A 19 -0.026 3.516 -4.799 1.00 0.00 N ATOM 296 CA MET A 19 0.916 2.861 -3.942 1.00 0.00 C ATOM 297 C MET A 19 0.917 1.404 -4.312 1.00 0.00 C ATOM 298 O MET A 19 -0.022 0.935 -4.961 1.00 0.00 O ATOM 299 CB MET A 19 0.541 3.041 -2.461 1.00 0.00 C ATOM 300 CG MET A 19 0.723 4.461 -1.953 1.00 0.00 C ATOM 301 SD MET A 19 0.251 4.692 -0.235 1.00 0.00 S ATOM 302 CE MET A 19 -1.503 4.351 -0.315 1.00 0.00 C ATOM 0 H MET A 19 -0.968 3.130 -4.731 1.00 0.00 H new ATOM 0 HA MET A 19 1.907 3.295 -4.072 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.498 2.745 -2.320 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.149 2.368 -1.857 1.00 0.00 H new ATOM 0 HG2 MET A 19 1.768 4.747 -2.073 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.134 5.136 -2.574 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.035 5.018 0.364 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.859 4.511 -1.333 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.686 3.316 -0.025 1.00 0.00 H new ATOM 312 N VAL A 20 1.935 0.700 -3.943 1.00 0.00 N ATOM 313 CA VAL A 20 2.021 -0.693 -4.259 1.00 0.00 C ATOM 314 C VAL A 20 1.784 -1.524 -3.016 1.00 0.00 C ATOM 315 O VAL A 20 2.152 -1.115 -1.897 1.00 0.00 O ATOM 316 CB VAL A 20 3.379 -1.074 -4.922 1.00 0.00 C ATOM 317 CG1 VAL A 20 3.536 -0.374 -6.261 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.559 -0.747 -4.013 1.00 0.00 C ATOM 0 H VAL A 20 2.728 1.068 -3.417 1.00 0.00 H new ATOM 0 HA VAL A 20 1.243 -0.907 -4.992 1.00 0.00 H new ATOM 0 HB VAL A 20 3.372 -2.152 -5.086 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.490 -0.653 -6.708 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.724 -0.671 -6.924 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.507 0.705 -6.113 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.489 -1.026 -4.509 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.569 0.322 -3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.464 -1.302 -3.080 1.00 0.00 H new ATOM 328 N CYS A 21 1.138 -2.644 -3.198 1.00 0.00 N ATOM 329 CA CYS A 21 0.843 -3.534 -2.110 1.00 0.00 C ATOM 330 C CYS A 21 2.089 -4.359 -1.792 1.00 0.00 C ATOM 331 O CYS A 21 2.693 -4.985 -2.689 1.00 0.00 O ATOM 332 CB CYS A 21 -0.356 -4.429 -2.472 1.00 0.00 C ATOM 333 SG CYS A 21 -1.051 -5.427 -1.103 1.00 0.00 S ATOM 0 H CYS A 21 0.801 -2.965 -4.106 1.00 0.00 H new ATOM 0 HA CYS A 21 0.569 -2.966 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.148 -3.797 -2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.052 -5.105 -3.271 1.00 0.00 H new ATOM 338 N ARG A 22 2.471 -4.330 -0.540 1.00 0.00 N ATOM 339 CA ARG A 22 3.641 -4.970 -0.033 1.00 0.00 C ATOM 340 C ARG A 22 3.425 -5.139 1.491 1.00 0.00 C ATOM 341 O ARG A 22 2.298 -4.835 2.012 1.00 0.00 O ATOM 342 CB ARG A 22 4.859 -4.040 -0.372 1.00 0.00 C ATOM 343 CG ARG A 22 6.266 -4.572 -0.071 1.00 0.00 C ATOM 344 CD ARG A 22 6.499 -5.937 -0.693 1.00 0.00 C ATOM 345 NE ARG A 22 6.173 -5.981 -2.120 1.00 0.00 N ATOM 346 CZ ARG A 22 5.623 -7.045 -2.737 1.00 0.00 C ATOM 347 NH1 ARG A 22 5.353 -8.151 -2.049 1.00 0.00 N ATOM 348 NH2 ARG A 22 5.346 -6.996 -4.029 1.00 0.00 N ATOM 0 H ARG A 22 1.945 -3.835 0.180 1.00 0.00 H new ATOM 0 HA ARG A 22 3.834 -5.951 -0.467 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.812 -3.798 -1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.730 -3.105 0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.009 -3.869 -0.449 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.407 -4.636 1.008 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.543 -6.219 -0.556 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.897 -6.677 -0.166 1.00 0.00 H new ATOM 0 HE ARG A 22 6.375 -5.154 -2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.562 -8.195 -1.052 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.937 -8.955 -2.519 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.549 -6.151 -4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.930 -7.804 -4.492 1.00 0.00 H new ATOM 362 N LEU A 23 4.458 -5.623 2.203 1.00 0.00 N ATOM 363 CA LEU A 23 4.454 -5.741 3.669 1.00 0.00 C ATOM 364 C LEU A 23 3.922 -4.466 4.306 1.00 0.00 C ATOM 365 O LEU A 23 3.279 -4.502 5.348 1.00 0.00 O ATOM 366 CB LEU A 23 5.872 -6.024 4.185 1.00 0.00 C ATOM 367 CG LEU A 23 6.502 -7.358 3.774 1.00 0.00 C ATOM 368 CD1 LEU A 23 7.942 -7.428 4.256 1.00 0.00 C ATOM 369 CD2 LEU A 23 5.705 -8.523 4.343 1.00 0.00 C ATOM 0 H LEU A 23 5.325 -5.945 1.773 1.00 0.00 H new ATOM 0 HA LEU A 23 3.802 -6.571 3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.525 -5.220 3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.853 -5.978 5.274 1.00 0.00 H new ATOM 0 HG LEU A 23 6.488 -7.425 2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.380 -8.381 3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.514 -6.612 3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.967 -7.341 5.342 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.168 -9.462 4.041 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.693 -8.458 5.431 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.683 -8.484 3.966 1.00 0.00 H new ATOM 381 N TRP A 24 4.190 -3.353 3.666 1.00 0.00 N ATOM 382 CA TRP A 24 3.654 -2.095 4.047 1.00 0.00 C ATOM 383 C TRP A 24 3.247 -1.397 2.744 1.00 0.00 C ATOM 384 O TRP A 24 3.708 -1.807 1.670 1.00 0.00 O ATOM 385 CB TRP A 24 4.689 -1.264 4.829 1.00 0.00 C ATOM 386 CG TRP A 24 5.751 -0.640 3.983 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.755 0.634 3.546 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.935 -1.251 3.462 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.864 0.871 2.776 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.609 -0.270 2.713 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.493 -2.526 3.555 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.807 -0.524 2.062 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.683 -2.779 2.909 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.328 -1.780 2.171 1.00 0.00 C ATOM 0 H TRP A 24 4.801 -3.310 2.850 1.00 0.00 H new ATOM 0 HA TRP A 24 2.799 -2.213 4.713 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.167 -0.477 5.374 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.164 -1.905 5.572 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.993 1.365 3.770 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.094 1.756 2.324 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.001 -3.301 4.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.308 0.243 1.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.125 -3.762 2.973 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.260 -2.009 1.676 1.00 0.00 H new ATOM 405 N CYS A 25 2.411 -0.395 2.808 1.00 0.00 N ATOM 406 CA CYS A 25 2.014 0.312 1.602 1.00 0.00 C ATOM 407 C CYS A 25 3.077 1.313 1.198 1.00 0.00 C ATOM 408 O CYS A 25 3.416 2.225 1.960 1.00 0.00 O ATOM 409 CB CYS A 25 0.662 0.976 1.777 1.00 0.00 C ATOM 410 SG CYS A 25 -0.675 -0.220 2.044 1.00 0.00 S ATOM 0 H CYS A 25 1.991 -0.046 3.670 1.00 0.00 H new ATOM 0 HA CYS A 25 1.915 -0.415 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.705 1.662 2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.438 1.574 0.894 1.00 0.00 H new ATOM 415 N LYS A 26 3.602 1.143 0.014 1.00 0.00 N ATOM 416 CA LYS A 26 4.694 1.952 -0.458 1.00 0.00 C ATOM 417 C LYS A 26 4.287 2.699 -1.704 1.00 0.00 C ATOM 418 O LYS A 26 3.694 2.116 -2.584 1.00 0.00 O ATOM 419 CB LYS A 26 5.909 1.057 -0.743 1.00 0.00 C ATOM 420 CG LYS A 26 7.110 1.804 -1.293 1.00 0.00 C ATOM 421 CD LYS A 26 8.359 0.924 -1.379 1.00 0.00 C ATOM 422 CE LYS A 26 8.253 -0.154 -2.458 1.00 0.00 C ATOM 423 NZ LYS A 26 8.209 0.423 -3.821 1.00 0.00 N ATOM 0 H LYS A 26 3.284 0.439 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 26 4.960 2.680 0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.199 0.551 0.178 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.619 0.283 -1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.872 2.189 -2.285 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.319 2.665 -0.659 1.00 0.00 H new ATOM 0 HD2 LYS A 26 9.226 1.552 -1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.530 0.449 -0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.104 -0.830 -2.379 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.356 -0.749 -2.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.342 -0.333 -4.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.288 0.880 -3.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.967 1.128 -3.924 1.00 0.00 H new ATOM 437 N LYS A 27 4.584 3.989 -1.758 1.00 0.00 N ATOM 438 CA LYS A 27 4.281 4.808 -2.929 1.00 0.00 C ATOM 439 C LYS A 27 4.942 4.254 -4.172 1.00 0.00 C ATOM 440 O LYS A 27 6.083 3.766 -4.130 1.00 0.00 O ATOM 441 CB LYS A 27 4.661 6.274 -2.702 1.00 0.00 C ATOM 442 CG LYS A 27 6.122 6.512 -2.353 1.00 0.00 C ATOM 443 CD LYS A 27 6.394 7.983 -2.113 1.00 0.00 C ATOM 444 CE LYS A 27 7.863 8.232 -1.826 1.00 0.00 C ATOM 445 NZ LYS A 27 8.146 9.664 -1.591 1.00 0.00 N ATOM 0 H LYS A 27 5.038 4.497 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 27 3.203 4.771 -3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.421 6.840 -3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.041 6.674 -1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.384 5.941 -1.462 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.756 6.149 -3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.089 8.559 -2.987 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.793 8.334 -1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.165 7.655 -0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.462 7.877 -2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.160 9.790 -1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.882 10.213 -2.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.595 9.997 -0.775 1.00 0.00 H new ATOM 459 N LYS A 28 4.225 4.299 -5.257 1.00 0.00 N ATOM 460 CA LYS A 28 4.698 3.750 -6.485 1.00 0.00 C ATOM 461 C LYS A 28 5.669 4.712 -7.145 1.00 0.00 C ATOM 462 O LYS A 28 5.278 5.707 -7.762 1.00 0.00 O ATOM 463 CB LYS A 28 3.519 3.385 -7.394 1.00 0.00 C ATOM 464 CG LYS A 28 3.893 2.682 -8.681 1.00 0.00 C ATOM 465 CD LYS A 28 2.650 2.175 -9.385 1.00 0.00 C ATOM 466 CE LYS A 28 2.968 1.490 -10.708 1.00 0.00 C ATOM 467 NZ LYS A 28 3.917 0.368 -10.567 1.00 0.00 N ATOM 0 H LYS A 28 3.297 4.718 -5.311 1.00 0.00 H new ATOM 0 HA LYS A 28 5.243 2.827 -6.288 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.834 2.747 -6.836 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.975 4.297 -7.641 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.434 3.367 -9.333 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.563 1.849 -8.467 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.127 1.475 -8.733 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.972 3.010 -9.565 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.043 1.122 -11.151 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.382 2.224 -11.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.725 -0.343 -11.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.890 0.721 -10.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.806 -0.065 -9.628 1.00 0.00 H new ATOM 481 N LEU A 29 6.927 4.448 -6.934 1.00 0.00 N ATOM 482 CA LEU A 29 8.003 5.236 -7.487 1.00 0.00 C ATOM 483 C LEU A 29 8.294 4.730 -8.890 1.00 0.00 C ATOM 484 O LEU A 29 8.741 5.477 -9.767 1.00 0.00 O ATOM 485 CB LEU A 29 9.238 5.101 -6.585 1.00 0.00 C ATOM 486 CG LEU A 29 10.463 5.946 -6.934 1.00 0.00 C ATOM 487 CD1 LEU A 29 10.153 7.430 -6.809 1.00 0.00 C ATOM 488 CD2 LEU A 29 11.628 5.572 -6.037 1.00 0.00 C ATOM 0 H LEU A 29 7.244 3.665 -6.363 1.00 0.00 H new ATOM 0 HA LEU A 29 7.730 6.290 -7.539 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.939 5.347 -5.566 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.541 4.054 -6.584 1.00 0.00 H new ATOM 0 HG LEU A 29 10.736 5.744 -7.970 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.041 8.010 -7.063 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.342 7.691 -7.490 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.853 7.654 -5.785 1.00 0.00 H new ATOM 0 HD21 LEU A 29 12.495 6.180 -6.294 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.357 5.749 -4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 29 11.870 4.518 -6.175 1.00 0.00 H new ATOM 500 N TRP A 30 7.993 3.472 -9.098 1.00 0.00 N ATOM 501 CA TRP A 30 8.171 2.823 -10.358 1.00 0.00 C ATOM 502 C TRP A 30 6.833 2.254 -10.753 1.00 0.00 C ATOM 503 O TRP A 30 6.402 1.260 -10.141 1.00 0.00 O ATOM 504 CB TRP A 30 9.218 1.709 -10.251 1.00 0.00 C ATOM 505 CG TRP A 30 9.671 1.142 -11.570 1.00 0.00 C ATOM 506 CD1 TRP A 30 10.756 1.539 -12.286 1.00 0.00 C ATOM 507 CD2 TRP A 30 9.066 0.076 -12.326 1.00 0.00 C ATOM 508 NE1 TRP A 30 10.877 0.784 -13.427 1.00 0.00 N ATOM 509 CE2 TRP A 30 9.850 -0.115 -13.477 1.00 0.00 C ATOM 510 CE3 TRP A 30 7.946 -0.731 -12.138 1.00 0.00 C ATOM 511 CZ2 TRP A 30 9.545 -1.079 -14.431 1.00 0.00 C ATOM 512 CZ3 TRP A 30 7.642 -1.686 -13.086 1.00 0.00 C ATOM 513 CH2 TRP A 30 8.440 -1.853 -14.217 1.00 0.00 C ATOM 514 OXT TRP A 30 6.183 2.806 -11.660 1.00 0.00 O ATOM 0 H TRP A 30 7.609 2.864 -8.375 1.00 0.00 H new ATOM 0 HA TRP A 30 8.529 3.529 -11.107 1.00 0.00 H new ATOM 0 HB2 TRP A 30 10.087 2.096 -9.720 1.00 0.00 H new ATOM 0 HB3 TRP A 30 8.808 0.901 -9.645 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.427 2.335 -11.999 1.00 0.00 H new ATOM 0 HE1 TRP A 30 11.615 0.879 -14.125 1.00 0.00 H new ATOM 0 HE3 TRP A 30 7.325 -0.611 -11.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 10.159 -1.211 -15.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 6.773 -2.313 -12.950 1.00 0.00 H new ATOM 0 HH2 TRP A 30 8.179 -2.611 -14.940 1.00 0.00 H new TER 525 TRP A 30