USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 260 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 30 ASN : amide:sc= -3.73 K(o=-5.9,f=-18!) USER MOD Set 1.2: A 31 MET CE :methyl -129:sc= -2.18 (180deg=-1.19) USER MOD Single : A 1 TYR N :NH3+ -132:sc= 0.0671 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -3.19 X(o=-3.2,f=-3.7!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 8.010 10.821 -0.384 1.00 0.00 N ATOM 2 CA TYR A 1 7.830 9.432 0.115 1.00 0.00 C ATOM 3 C TYR A 1 6.386 8.970 -0.048 1.00 0.00 C ATOM 4 O TYR A 1 5.529 9.729 -0.502 1.00 0.00 O ATOM 5 CB TYR A 1 8.237 9.387 1.589 1.00 0.00 C ATOM 6 CG TYR A 1 8.943 8.109 1.985 1.00 0.00 C ATOM 7 CD1 TYR A 1 10.187 7.789 1.457 1.00 0.00 C ATOM 8 CD2 TYR A 1 8.364 7.224 2.885 1.00 0.00 C ATOM 9 CE1 TYR A 1 10.836 6.623 1.816 1.00 0.00 C ATOM 10 CE2 TYR A 1 9.005 6.056 3.249 1.00 0.00 C ATOM 11 CZ TYR A 1 10.240 5.760 2.712 1.00 0.00 C ATOM 12 OH TYR A 1 10.883 4.597 3.071 1.00 0.00 O ATOM 0 H1 TYR A 1 8.845 10.862 -1.003 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.167 11.109 -0.921 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.144 11.465 0.422 1.00 0.00 H new ATOM 0 HA TYR A 1 8.457 8.758 -0.469 1.00 0.00 H new ATOM 0 HB2 TYR A 1 8.889 10.234 1.803 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.347 9.507 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 1 10.655 8.463 0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.397 7.453 3.307 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.804 6.389 1.398 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.541 5.378 3.950 1.00 0.00 H new ATOM 0 HH TYR A 1 10.330 4.101 3.711 1.00 0.00 H new ATOM 24 N CYS A 2 6.123 7.722 0.326 1.00 0.00 N ATOM 25 CA CYS A 2 4.783 7.157 0.221 1.00 0.00 C ATOM 26 C CYS A 2 4.326 7.088 -1.232 1.00 0.00 C ATOM 27 O CYS A 2 3.865 8.082 -1.795 1.00 0.00 O ATOM 28 CB CYS A 2 3.786 7.980 1.040 1.00 0.00 C ATOM 29 SG CYS A 2 4.285 8.259 2.770 1.00 0.00 S ATOM 0 H CYS A 2 6.821 7.082 0.705 1.00 0.00 H new ATOM 0 HA CYS A 2 4.820 6.143 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.645 8.946 0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.821 7.474 1.030 1.00 0.00 H new ATOM 34 N GLN A 3 4.451 5.908 -1.831 1.00 0.00 N ATOM 35 CA GLN A 3 4.042 5.713 -3.216 1.00 0.00 C ATOM 36 C GLN A 3 2.547 5.966 -3.369 1.00 0.00 C ATOM 37 O GLN A 3 1.792 5.884 -2.400 1.00 0.00 O ATOM 38 CB GLN A 3 4.392 4.298 -3.690 1.00 0.00 C ATOM 39 CG GLN A 3 5.645 4.241 -4.546 1.00 0.00 C ATOM 40 CD GLN A 3 6.916 4.383 -3.732 1.00 0.00 C ATOM 41 OE1 GLN A 3 7.662 3.420 -3.552 1.00 0.00 O ATOM 42 NE2 GLN A 3 7.170 5.588 -3.236 1.00 0.00 N ATOM 0 H GLN A 3 4.831 5.076 -1.380 1.00 0.00 H new ATOM 0 HA GLN A 3 4.583 6.428 -3.836 1.00 0.00 H new ATOM 0 HB2 GLN A 3 4.525 3.654 -2.821 1.00 0.00 H new ATOM 0 HB3 GLN A 3 3.554 3.896 -4.259 1.00 0.00 H new ATOM 0 HG2 GLN A 3 5.668 3.295 -5.086 1.00 0.00 H new ATOM 0 HG3 GLN A 3 5.606 5.034 -5.293 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.524 6.358 -3.410 1.00 0.00 H new ATOM 0 HE22 GLN A 3 8.011 5.744 -2.681 1.00 0.00 H new ATOM 51 N LYS A 4 2.126 6.285 -4.586 1.00 0.00 N ATOM 52 CA LYS A 4 0.721 6.563 -4.857 1.00 0.00 C ATOM 53 C LYS A 4 -0.103 5.280 -4.911 1.00 0.00 C ATOM 54 O LYS A 4 -0.691 4.950 -5.941 1.00 0.00 O ATOM 55 CB LYS A 4 0.578 7.338 -6.169 1.00 0.00 C ATOM 56 CG LYS A 4 0.607 8.847 -5.987 1.00 0.00 C ATOM 57 CD LYS A 4 1.851 9.296 -5.237 1.00 0.00 C ATOM 58 CE LYS A 4 1.648 9.239 -3.729 1.00 0.00 C ATOM 59 NZ LYS A 4 2.058 10.507 -3.065 1.00 0.00 N ATOM 0 H LYS A 4 2.736 6.358 -5.400 1.00 0.00 H new ATOM 0 HA LYS A 4 0.338 7.172 -4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.382 7.046 -6.844 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.359 7.056 -6.649 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.574 9.332 -6.962 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.282 9.166 -5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.693 8.662 -5.515 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.107 10.314 -5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.599 9.038 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.224 8.411 -3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.904 10.427 -2.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.065 10.686 -3.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.491 11.294 -3.440 1.00 0.00 H new ATOM 73 N TRP A 5 -0.159 4.570 -3.788 1.00 0.00 N ATOM 74 CA TRP A 5 -0.930 3.334 -3.703 1.00 0.00 C ATOM 75 C TRP A 5 -0.478 2.322 -4.757 1.00 0.00 C ATOM 76 O TRP A 5 0.210 2.666 -5.719 1.00 0.00 O ATOM 77 CB TRP A 5 -2.423 3.656 -3.863 1.00 0.00 C ATOM 78 CG TRP A 5 -3.293 2.460 -4.111 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.771 1.584 -3.178 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.794 2.013 -5.376 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.536 0.619 -3.788 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.565 0.860 -5.136 1.00 0.00 C ATOM 83 CE3 TRP A 5 -3.664 2.476 -6.688 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -5.203 0.165 -6.160 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -4.298 1.785 -7.704 1.00 0.00 C ATOM 86 CH2 TRP A 5 -5.060 0.641 -7.435 1.00 0.00 C ATOM 0 H TRP A 5 0.320 4.829 -2.925 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.760 2.881 -2.726 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.771 4.163 -2.963 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.544 4.356 -4.690 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.576 1.641 -2.117 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.006 -0.152 -3.314 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.079 3.358 -6.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.790 -0.718 -5.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.204 2.133 -8.722 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.544 0.124 -8.250 1.00 0.00 H new ATOM 97 N MET A 6 -0.878 1.069 -4.560 1.00 0.00 N ATOM 98 CA MET A 6 -0.535 -0.015 -5.474 1.00 0.00 C ATOM 99 C MET A 6 0.972 -0.114 -5.697 1.00 0.00 C ATOM 100 O MET A 6 1.421 -0.485 -6.782 1.00 0.00 O ATOM 101 CB MET A 6 -1.252 0.168 -6.812 1.00 0.00 C ATOM 102 CG MET A 6 -1.233 -1.074 -7.688 1.00 0.00 C ATOM 103 SD MET A 6 -2.415 -0.984 -9.047 1.00 0.00 S ATOM 104 CE MET A 6 -2.512 -2.708 -9.525 1.00 0.00 C ATOM 0 H MET A 6 -1.447 0.778 -3.765 1.00 0.00 H new ATOM 0 HA MET A 6 -0.865 -0.946 -5.014 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.287 0.454 -6.624 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.787 0.992 -7.354 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.230 -1.213 -8.092 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.454 -1.949 -7.076 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.207 -2.816 -10.358 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.525 -3.058 -9.828 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.863 -3.301 -8.680 1.00 0.00 H new ATOM 114 N TRP A 7 1.747 0.203 -4.667 1.00 0.00 N ATOM 115 CA TRP A 7 3.196 0.129 -4.756 1.00 0.00 C ATOM 116 C TRP A 7 3.689 -1.189 -4.147 1.00 0.00 C ATOM 117 O TRP A 7 3.120 -1.680 -3.173 1.00 0.00 O ATOM 118 CB TRP A 7 3.824 1.337 -4.049 1.00 0.00 C ATOM 119 CG TRP A 7 5.059 1.000 -3.281 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.205 0.989 -1.930 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.312 0.599 -3.828 1.00 0.00 C ATOM 122 NE1 TRP A 7 6.483 0.605 -1.598 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.181 0.359 -2.751 1.00 0.00 C ATOM 124 CE3 TRP A 7 6.779 0.421 -5.128 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.495 -0.055 -2.938 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.081 0.008 -5.316 1.00 0.00 C ATOM 127 CH2 TRP A 7 8.925 -0.226 -4.225 1.00 0.00 C ATOM 0 H TRP A 7 1.394 0.513 -3.762 1.00 0.00 H new ATOM 0 HA TRP A 7 3.499 0.153 -5.803 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.063 2.099 -4.791 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.091 1.773 -3.370 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.431 1.244 -1.221 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.850 0.518 -0.650 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.133 0.603 -5.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.151 -0.235 -2.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.454 -0.137 -6.319 1.00 0.00 H new ATOM 0 HH2 TRP A 7 9.940 -0.549 -4.403 1.00 0.00 H new ATOM 138 N THR A 8 4.735 -1.768 -4.737 1.00 0.00 N ATOM 139 CA THR A 8 5.279 -3.038 -4.257 1.00 0.00 C ATOM 140 C THR A 8 5.577 -3.012 -2.759 1.00 0.00 C ATOM 141 O THR A 8 5.867 -1.961 -2.186 1.00 0.00 O ATOM 142 CB THR A 8 6.531 -3.431 -5.053 1.00 0.00 C ATOM 143 OG1 THR A 8 6.627 -4.839 -5.164 1.00 0.00 O ATOM 144 CG2 THR A 8 7.834 -2.936 -4.458 1.00 0.00 C ATOM 0 H THR A 8 5.221 -1.379 -5.545 1.00 0.00 H new ATOM 0 HA THR A 8 4.511 -3.794 -4.418 1.00 0.00 H new ATOM 0 HB THR A 8 6.401 -2.951 -6.023 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.429 -5.073 -5.676 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.666 -3.259 -5.084 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.820 -1.847 -4.406 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.955 -3.345 -3.455 1.00 0.00 H new ATOM 152 N CYS A 9 5.508 -4.185 -2.140 1.00 0.00 N ATOM 153 CA CYS A 9 5.776 -4.325 -0.710 1.00 0.00 C ATOM 154 C CYS A 9 7.135 -4.983 -0.482 1.00 0.00 C ATOM 155 O CYS A 9 7.534 -5.874 -1.231 1.00 0.00 O ATOM 156 CB CYS A 9 4.677 -5.159 -0.040 1.00 0.00 C ATOM 157 SG CYS A 9 3.512 -4.190 0.974 1.00 0.00 S ATOM 0 H CYS A 9 5.267 -5.059 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 9 5.787 -3.330 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.117 -5.687 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.145 -5.917 0.589 1.00 0.00 H new ATOM 162 N ASP A 10 7.843 -4.542 0.554 1.00 0.00 N ATOM 163 CA ASP A 10 9.156 -5.097 0.869 1.00 0.00 C ATOM 164 C ASP A 10 9.549 -4.785 2.309 1.00 0.00 C ATOM 165 O ASP A 10 8.722 -4.344 3.107 1.00 0.00 O ATOM 166 CB ASP A 10 10.209 -4.546 -0.094 1.00 0.00 C ATOM 167 CG ASP A 10 11.212 -5.600 -0.520 1.00 0.00 C ATOM 168 OD1 ASP A 10 11.900 -6.156 0.362 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.309 -5.870 -1.735 1.00 0.00 O ATOM 0 H ASP A 10 7.532 -3.805 1.187 1.00 0.00 H new ATOM 0 HA ASP A 10 9.102 -6.180 0.756 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.714 -4.142 -0.977 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.736 -3.719 0.382 1.00 0.00 H new ATOM 174 N GLU A 11 10.821 -5.010 2.636 1.00 0.00 N ATOM 175 CA GLU A 11 11.325 -4.745 3.978 1.00 0.00 C ATOM 176 C GLU A 11 10.981 -3.318 4.401 1.00 0.00 C ATOM 177 O GLU A 11 10.730 -3.049 5.576 1.00 0.00 O ATOM 178 CB GLU A 11 12.843 -4.988 4.025 1.00 0.00 C ATOM 179 CG GLU A 11 13.642 -3.878 4.692 1.00 0.00 C ATOM 180 CD GLU A 11 15.059 -4.301 5.030 1.00 0.00 C ATOM 181 OE1 GLU A 11 15.228 -5.134 5.945 1.00 0.00 O ATOM 182 OE2 GLU A 11 15.999 -3.799 4.379 1.00 0.00 O ATOM 0 H GLU A 11 11.519 -5.375 1.988 1.00 0.00 H new ATOM 0 HA GLU A 11 10.848 -5.427 4.682 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.032 -5.922 4.554 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.208 -5.119 3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.673 -3.011 4.032 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.133 -3.566 5.604 1.00 0.00 H new ATOM 189 N GLU A 12 10.963 -2.414 3.428 1.00 0.00 N ATOM 190 CA GLU A 12 10.639 -1.019 3.685 1.00 0.00 C ATOM 191 C GLU A 12 9.816 -0.446 2.536 1.00 0.00 C ATOM 192 O GLU A 12 10.358 -0.077 1.494 1.00 0.00 O ATOM 193 CB GLU A 12 11.918 -0.199 3.872 1.00 0.00 C ATOM 194 CG GLU A 12 12.945 -0.417 2.773 1.00 0.00 C ATOM 195 CD GLU A 12 14.349 -0.039 3.205 1.00 0.00 C ATOM 196 OE1 GLU A 12 14.771 -0.472 4.297 1.00 0.00 O ATOM 197 OE2 GLU A 12 15.025 0.692 2.451 1.00 0.00 O ATOM 0 H GLU A 12 11.170 -2.625 2.452 1.00 0.00 H new ATOM 0 HA GLU A 12 10.051 -0.965 4.601 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.659 0.859 3.911 1.00 0.00 H new ATOM 0 HB3 GLU A 12 12.366 -0.454 4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 12 12.931 -1.464 2.470 1.00 0.00 H new ATOM 0 HG3 GLU A 12 12.667 0.171 1.899 1.00 0.00 H new ATOM 204 N ARG A 13 8.504 -0.382 2.732 1.00 0.00 N ATOM 205 CA ARG A 13 7.603 0.134 1.720 1.00 0.00 C ATOM 206 C ARG A 13 7.448 1.647 1.858 1.00 0.00 C ATOM 207 O ARG A 13 7.058 2.148 2.913 1.00 0.00 O ATOM 208 CB ARG A 13 6.249 -0.570 1.847 1.00 0.00 C ATOM 209 CG ARG A 13 5.077 0.217 1.289 1.00 0.00 C ATOM 210 CD ARG A 13 4.050 -0.705 0.646 1.00 0.00 C ATOM 211 NE ARG A 13 2.688 -0.417 1.089 1.00 0.00 N ATOM 212 CZ ARG A 13 2.314 -0.369 2.369 1.00 0.00 C ATOM 213 NH1 ARG A 13 3.182 -0.632 3.338 1.00 0.00 N ATOM 214 NH2 ARG A 13 1.061 -0.078 2.684 1.00 0.00 N ATOM 0 H ARG A 13 8.043 -0.684 3.590 1.00 0.00 H new ATOM 0 HA ARG A 13 8.016 -0.065 0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.303 -1.530 1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.061 -0.781 2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.606 0.789 2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.436 0.936 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.105 -0.606 -0.438 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.295 -1.740 0.884 1.00 0.00 H new ATOM 0 HE ARG A 13 1.980 -0.242 0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.146 -0.874 3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.885 -0.592 4.313 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.380 0.110 1.948 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.776 -0.042 3.663 1.00 0.00 H new ATOM 228 N LYS A 14 7.764 2.367 0.787 1.00 0.00 N ATOM 229 CA LYS A 14 7.669 3.822 0.783 1.00 0.00 C ATOM 230 C LYS A 14 6.278 4.289 1.190 1.00 0.00 C ATOM 231 O LYS A 14 6.137 5.254 1.941 1.00 0.00 O ATOM 232 CB LYS A 14 8.017 4.372 -0.601 1.00 0.00 C ATOM 233 CG LYS A 14 9.506 4.360 -0.904 1.00 0.00 C ATOM 234 CD LYS A 14 9.999 2.955 -1.214 1.00 0.00 C ATOM 235 CE LYS A 14 11.397 2.975 -1.811 1.00 0.00 C ATOM 236 NZ LYS A 14 12.450 2.850 -0.766 1.00 0.00 N ATOM 0 H LYS A 14 8.089 1.965 -0.092 1.00 0.00 H new ATOM 0 HA LYS A 14 8.383 4.203 1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.496 3.785 -1.357 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.647 5.394 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.712 5.014 -1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.055 4.760 -0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.000 2.359 -0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.312 2.472 -1.909 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.498 2.159 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.542 3.903 -2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.388 2.868 -1.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.371 3.642 -0.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.328 1.952 -0.255 1.00 0.00 H new ATOM 250 N CYS A 15 5.260 3.599 0.683 1.00 0.00 N ATOM 251 CA CYS A 15 3.863 3.934 0.976 1.00 0.00 C ATOM 252 C CYS A 15 3.684 4.405 2.416 1.00 0.00 C ATOM 253 O CYS A 15 4.324 3.891 3.334 1.00 0.00 O ATOM 254 CB CYS A 15 2.950 2.737 0.704 1.00 0.00 C ATOM 255 SG CYS A 15 1.632 3.078 -0.506 1.00 0.00 S ATOM 0 H CYS A 15 5.375 2.798 0.062 1.00 0.00 H new ATOM 0 HA CYS A 15 3.584 4.754 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.555 1.905 0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.496 2.418 1.642 1.00 0.00 H new ATOM 260 N CYS A 16 2.812 5.389 2.603 1.00 0.00 N ATOM 261 CA CYS A 16 2.550 5.934 3.927 1.00 0.00 C ATOM 262 C CYS A 16 1.916 4.882 4.832 1.00 0.00 C ATOM 263 O CYS A 16 1.276 3.944 4.357 1.00 0.00 O ATOM 264 CB CYS A 16 1.645 7.161 3.824 1.00 0.00 C ATOM 265 SG CYS A 16 2.547 8.743 3.704 1.00 0.00 S ATOM 0 H CYS A 16 2.275 5.825 1.853 1.00 0.00 H new ATOM 0 HA CYS A 16 3.501 6.234 4.368 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.003 7.054 2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.992 7.192 4.696 1.00 0.00 H new ATOM 270 N GLU A 17 2.102 5.040 6.139 1.00 0.00 N ATOM 271 CA GLU A 17 1.553 4.101 7.113 1.00 0.00 C ATOM 272 C GLU A 17 0.035 3.992 6.990 1.00 0.00 C ATOM 273 O GLU A 17 -0.562 3.012 7.435 1.00 0.00 O ATOM 274 CB GLU A 17 1.931 4.528 8.532 1.00 0.00 C ATOM 275 CG GLU A 17 3.429 4.671 8.745 1.00 0.00 C ATOM 276 CD GLU A 17 4.027 3.493 9.489 1.00 0.00 C ATOM 277 OE1 GLU A 17 4.027 3.516 10.738 1.00 0.00 O ATOM 278 OE2 GLU A 17 4.495 2.546 8.822 1.00 0.00 O ATOM 0 H GLU A 17 2.630 5.811 6.549 1.00 0.00 H new ATOM 0 HA GLU A 17 1.981 3.120 6.905 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.448 5.479 8.757 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.540 3.796 9.239 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.922 4.773 7.778 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.627 5.587 9.302 1.00 0.00 H new ATOM 285 N GLY A 18 -0.584 5.003 6.390 1.00 0.00 N ATOM 286 CA GLY A 18 -2.026 4.998 6.227 1.00 0.00 C ATOM 287 C GLY A 18 -2.531 3.786 5.464 1.00 0.00 C ATOM 288 O GLY A 18 -3.710 3.440 5.552 1.00 0.00 O ATOM 0 H GLY A 18 -0.113 5.826 6.014 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.498 5.025 7.209 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.330 5.904 5.703 1.00 0.00 H new ATOM 292 N LEU A 19 -1.644 3.144 4.711 1.00 0.00 N ATOM 293 CA LEU A 19 -2.014 1.969 3.929 1.00 0.00 C ATOM 294 C LEU A 19 -1.379 0.703 4.502 1.00 0.00 C ATOM 295 O LEU A 19 -0.387 0.770 5.229 1.00 0.00 O ATOM 296 CB LEU A 19 -1.590 2.157 2.469 1.00 0.00 C ATOM 297 CG LEU A 19 -2.180 3.393 1.779 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.104 4.152 1.014 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.315 2.993 0.849 1.00 0.00 C ATOM 0 H LEU A 19 -0.665 3.417 4.625 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.097 1.855 3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.503 2.220 2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.880 1.271 1.905 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.580 4.054 2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.546 5.024 0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.325 4.474 1.705 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.669 3.501 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.722 3.882 0.368 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.938 2.309 0.088 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.099 2.500 1.423 1.00 0.00 H new ATOM 311 N VAL A 20 -1.957 -0.450 4.172 1.00 0.00 N ATOM 312 CA VAL A 20 -1.448 -1.732 4.654 1.00 0.00 C ATOM 313 C VAL A 20 -0.478 -2.351 3.652 1.00 0.00 C ATOM 314 O VAL A 20 -0.537 -2.059 2.458 1.00 0.00 O ATOM 315 CB VAL A 20 -2.593 -2.726 4.924 1.00 0.00 C ATOM 316 CG1 VAL A 20 -2.066 -3.976 5.611 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.685 -2.070 5.756 1.00 0.00 C ATOM 0 H VAL A 20 -2.779 -0.523 3.572 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.923 -1.532 5.588 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.025 -3.022 3.968 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.890 -4.666 5.793 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.325 -4.457 4.973 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.605 -3.703 6.560 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.485 -2.788 5.937 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.269 -1.743 6.709 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.084 -1.209 5.219 1.00 0.00 H new ATOM 327 N CYS A 21 0.420 -3.203 4.143 1.00 0.00 N ATOM 328 CA CYS A 21 1.403 -3.851 3.281 1.00 0.00 C ATOM 329 C CYS A 21 1.038 -5.302 2.990 1.00 0.00 C ATOM 330 O CYS A 21 0.949 -6.130 3.897 1.00 0.00 O ATOM 331 CB CYS A 21 2.796 -3.794 3.912 1.00 0.00 C ATOM 332 SG CYS A 21 4.114 -4.531 2.885 1.00 0.00 S ATOM 0 H CYS A 21 0.486 -3.459 5.128 1.00 0.00 H new ATOM 0 HA CYS A 21 1.406 -3.305 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.048 -2.753 4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.769 -4.309 4.873 1.00 0.00 H new ATOM 337 N ARG A 22 0.844 -5.600 1.711 1.00 0.00 N ATOM 338 CA ARG A 22 0.510 -6.935 1.264 1.00 0.00 C ATOM 339 C ARG A 22 0.600 -6.999 -0.254 1.00 0.00 C ATOM 340 O ARG A 22 -0.318 -6.573 -0.954 1.00 0.00 O ATOM 341 CB ARG A 22 -0.889 -7.313 1.718 1.00 0.00 C ATOM 342 CG ARG A 22 -1.207 -8.757 1.432 1.00 0.00 C ATOM 343 CD ARG A 22 -2.264 -9.301 2.377 1.00 0.00 C ATOM 344 NE ARG A 22 -3.284 -10.076 1.673 1.00 0.00 N ATOM 345 CZ ARG A 22 -4.103 -10.938 2.269 1.00 0.00 C ATOM 346 NH1 ARG A 22 -4.027 -11.139 3.579 1.00 0.00 N ATOM 347 NH2 ARG A 22 -5.002 -11.602 1.555 1.00 0.00 N ATOM 0 H ARG A 22 0.915 -4.917 0.957 1.00 0.00 H new ATOM 0 HA ARG A 22 1.216 -7.642 1.700 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.985 -7.126 2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.617 -6.676 1.216 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.554 -8.856 0.403 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.299 -9.353 1.521 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.788 -9.929 3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.738 -8.474 2.905 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.373 -9.948 0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.338 -10.631 4.134 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.658 -11.801 4.031 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.066 -11.452 0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.630 -12.263 2.013 1.00 0.00 H new ATOM 361 N LEU A 23 1.718 -7.515 -0.761 1.00 0.00 N ATOM 362 CA LEU A 23 1.935 -7.608 -2.202 1.00 0.00 C ATOM 363 C LEU A 23 2.119 -6.214 -2.797 1.00 0.00 C ATOM 364 O LEU A 23 3.172 -5.894 -3.347 1.00 0.00 O ATOM 365 CB LEU A 23 0.764 -8.322 -2.882 1.00 0.00 C ATOM 366 CG LEU A 23 0.306 -9.611 -2.198 1.00 0.00 C ATOM 367 CD1 LEU A 23 -0.843 -10.244 -2.967 1.00 0.00 C ATOM 368 CD2 LEU A 23 1.467 -10.586 -2.072 1.00 0.00 C ATOM 0 H LEU A 23 2.487 -7.875 -0.195 1.00 0.00 H new ATOM 0 HA LEU A 23 2.840 -8.190 -2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.081 -7.635 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.047 -8.554 -3.909 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.047 -9.364 -1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.156 -11.160 -2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.681 -9.548 -3.007 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.517 -10.478 -3.980 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.125 -11.498 -1.583 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.849 -10.827 -3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.261 -10.132 -1.478 1.00 0.00 H new ATOM 380 N TRP A 24 1.087 -5.387 -2.668 1.00 0.00 N ATOM 381 CA TRP A 24 1.119 -4.021 -3.171 1.00 0.00 C ATOM 382 C TRP A 24 0.280 -3.115 -2.275 1.00 0.00 C ATOM 383 O TRP A 24 -0.665 -3.574 -1.633 1.00 0.00 O ATOM 384 CB TRP A 24 0.592 -3.970 -4.607 1.00 0.00 C ATOM 385 CG TRP A 24 -0.822 -4.448 -4.734 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.924 -3.920 -4.124 1.00 0.00 C ATOM 387 CD2 TRP A 24 -1.287 -5.553 -5.516 1.00 0.00 C ATOM 388 NE1 TRP A 24 -3.045 -4.630 -4.479 1.00 0.00 N ATOM 389 CE2 TRP A 24 -2.681 -5.637 -5.334 1.00 0.00 C ATOM 390 CE3 TRP A 24 -0.661 -6.482 -6.354 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -3.457 -6.610 -5.959 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -1.432 -7.447 -6.974 1.00 0.00 C ATOM 393 CH2 TRP A 24 -2.817 -7.504 -6.773 1.00 0.00 C ATOM 0 H TRP A 24 0.210 -5.644 -2.214 1.00 0.00 H new ATOM 0 HA TRP A 24 2.151 -3.671 -3.165 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.657 -2.946 -4.975 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.233 -4.579 -5.244 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.915 -3.069 -3.460 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.994 -4.439 -4.158 1.00 0.00 H new ATOM 0 HE3 TRP A 24 0.407 -6.446 -6.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.525 -6.657 -5.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -0.959 -8.169 -7.624 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.392 -8.270 -7.271 1.00 0.00 H new ATOM 404 N CYS A 25 0.621 -1.831 -2.230 1.00 0.00 N ATOM 405 CA CYS A 25 -0.117 -0.878 -1.404 1.00 0.00 C ATOM 406 C CYS A 25 -1.608 -0.926 -1.724 1.00 0.00 C ATOM 407 O CYS A 25 -2.039 -0.484 -2.787 1.00 0.00 O ATOM 408 CB CYS A 25 0.416 0.540 -1.615 1.00 0.00 C ATOM 409 SG CYS A 25 0.266 1.619 -0.159 1.00 0.00 S ATOM 0 H CYS A 25 1.399 -1.427 -2.752 1.00 0.00 H new ATOM 0 HA CYS A 25 0.024 -1.156 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.466 0.482 -1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.119 0.997 -2.448 1.00 0.00 H new ATOM 414 N LYS A 26 -2.390 -1.469 -0.797 1.00 0.00 N ATOM 415 CA LYS A 26 -3.833 -1.575 -0.984 1.00 0.00 C ATOM 416 C LYS A 26 -4.579 -0.745 0.055 1.00 0.00 C ATOM 417 O LYS A 26 -3.983 -0.248 1.011 1.00 0.00 O ATOM 418 CB LYS A 26 -4.281 -3.037 -0.904 1.00 0.00 C ATOM 419 CG LYS A 26 -3.537 -3.851 0.144 1.00 0.00 C ATOM 420 CD LYS A 26 -4.454 -4.855 0.824 1.00 0.00 C ATOM 421 CE LYS A 26 -5.014 -5.860 -0.169 1.00 0.00 C ATOM 422 NZ LYS A 26 -6.419 -6.234 0.151 1.00 0.00 N ATOM 0 H LYS A 26 -2.050 -1.842 0.090 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.071 -1.187 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.348 -3.069 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.142 -3.504 -1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.705 -4.376 -0.325 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.111 -3.182 0.891 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.904 -5.381 1.605 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.274 -4.328 1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.970 -5.440 -1.174 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.392 -6.755 -0.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.764 -6.921 -0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.458 -6.658 1.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.018 -5.385 0.127 1.00 0.00 H new ATOM 436 N ARG A 27 -5.885 -0.598 -0.138 1.00 0.00 N ATOM 437 CA ARG A 27 -6.712 0.173 0.782 1.00 0.00 C ATOM 438 C ARG A 27 -8.113 -0.422 0.891 1.00 0.00 C ATOM 439 O ARG A 27 -8.885 -0.404 -0.068 1.00 0.00 O ATOM 440 CB ARG A 27 -6.783 1.640 0.335 1.00 0.00 C ATOM 441 CG ARG A 27 -7.633 1.878 -0.907 1.00 0.00 C ATOM 442 CD ARG A 27 -7.222 0.970 -2.055 1.00 0.00 C ATOM 443 NE ARG A 27 -7.621 1.513 -3.350 1.00 0.00 N ATOM 444 CZ ARG A 27 -7.763 0.777 -4.451 1.00 0.00 C ATOM 445 NH1 ARG A 27 -7.537 -0.530 -4.420 1.00 0.00 N ATOM 446 NH2 ARG A 27 -8.132 1.352 -5.589 1.00 0.00 N ATOM 0 H ARG A 27 -6.394 -1.003 -0.924 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.252 0.130 1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.182 2.238 1.154 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.772 1.998 0.143 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.683 1.708 -0.667 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.541 2.919 -1.216 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.141 0.830 -2.038 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.673 -0.013 -1.919 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.802 2.515 -3.416 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.252 -0.978 -3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.648 -1.087 -5.267 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.306 2.356 -5.620 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.241 0.789 -6.433 1.00 0.00 H new ATOM 460 N ILE A 28 -8.427 -0.964 2.064 1.00 0.00 N ATOM 461 CA ILE A 28 -9.723 -1.579 2.308 1.00 0.00 C ATOM 462 C ILE A 28 -10.871 -0.611 2.056 1.00 0.00 C ATOM 463 O ILE A 28 -10.888 0.504 2.575 1.00 0.00 O ATOM 464 CB ILE A 28 -9.814 -2.128 3.753 1.00 0.00 C ATOM 465 CG1 ILE A 28 -9.128 -3.488 3.836 1.00 0.00 C ATOM 466 CG2 ILE A 28 -11.262 -2.240 4.216 1.00 0.00 C ATOM 467 CD1 ILE A 28 -9.513 -4.409 2.704 1.00 0.00 C ATOM 0 H ILE A 28 -7.795 -0.988 2.864 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.815 -2.406 1.603 1.00 0.00 H new ATOM 0 HB ILE A 28 -9.306 -1.426 4.414 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -8.047 -3.345 3.830 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -9.382 -3.960 4.785 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -11.289 -2.628 5.234 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -11.729 -1.256 4.191 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.804 -2.916 3.555 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.994 -5.361 2.817 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.590 -4.578 2.723 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.234 -3.954 1.754 1.00 0.00 H new ATOM 479 N ILE A 29 -11.839 -1.064 1.267 1.00 0.00 N ATOM 480 CA ILE A 29 -13.006 -0.261 0.953 1.00 0.00 C ATOM 481 C ILE A 29 -14.292 -1.051 1.171 1.00 0.00 C ATOM 482 O ILE A 29 -14.366 -2.237 0.847 1.00 0.00 O ATOM 483 CB ILE A 29 -12.974 0.256 -0.500 1.00 0.00 C ATOM 484 CG1 ILE A 29 -11.576 0.758 -0.863 1.00 0.00 C ATOM 485 CG2 ILE A 29 -14.005 1.359 -0.690 1.00 0.00 C ATOM 486 CD1 ILE A 29 -11.001 1.727 0.146 1.00 0.00 C ATOM 0 H ILE A 29 -11.834 -1.987 0.834 1.00 0.00 H new ATOM 0 HA ILE A 29 -12.985 0.594 1.629 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.222 -0.570 -1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.905 -0.096 -0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.615 1.242 -1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -13.972 1.715 -1.720 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -14.999 0.969 -0.473 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.783 2.185 -0.014 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.008 2.041 -0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.650 2.599 0.224 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.930 1.240 1.119 1.00 0.00 H new ATOM 498 N ASN A 30 -15.303 -0.387 1.722 1.00 0.00 N ATOM 499 CA ASN A 30 -16.586 -1.028 1.983 1.00 0.00 C ATOM 500 C ASN A 30 -17.722 -0.269 1.304 1.00 0.00 C ATOM 501 O ASN A 30 -18.560 -0.863 0.626 1.00 0.00 O ATOM 502 CB ASN A 30 -16.842 -1.111 3.489 1.00 0.00 C ATOM 503 CG ASN A 30 -16.596 0.210 4.191 1.00 0.00 C ATOM 504 OD1 ASN A 30 -17.535 0.906 4.578 1.00 0.00 O ATOM 505 ND2 ASN A 30 -15.327 0.564 4.358 1.00 0.00 N ATOM 0 H ASN A 30 -15.258 0.594 1.996 1.00 0.00 H new ATOM 0 HA ASN A 30 -16.550 -2.037 1.571 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -17.871 -1.426 3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -16.197 -1.875 3.923 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.100 1.443 4.823 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.580 -0.043 4.022 1.00 0.00 H new ATOM 512 N MET A 31 -17.742 1.046 1.492 1.00 0.00 N ATOM 513 CA MET A 31 -18.775 1.887 0.897 1.00 0.00 C ATOM 514 C MET A 31 -18.239 3.286 0.609 1.00 0.00 C ATOM 515 O MET A 31 -18.742 3.929 -0.336 1.00 0.00 O ATOM 516 CB MET A 31 -19.988 1.975 1.825 1.00 0.00 C ATOM 517 CG MET A 31 -19.688 2.646 3.156 1.00 0.00 C ATOM 518 SD MET A 31 -20.729 2.031 4.494 1.00 0.00 S ATOM 519 CE MET A 31 -20.217 0.315 4.559 1.00 0.00 C ATOM 520 OXT MET A 31 -17.320 3.727 1.330 1.00 0.00 O ATOM 0 H MET A 31 -17.056 1.553 2.051 1.00 0.00 H new ATOM 0 HA MET A 31 -19.079 1.432 -0.046 1.00 0.00 H new ATOM 0 HB2 MET A 31 -20.782 2.526 1.321 1.00 0.00 H new ATOM 0 HB3 MET A 31 -20.366 0.970 2.011 1.00 0.00 H new ATOM 0 HG2 MET A 31 -18.641 2.485 3.412 1.00 0.00 H new ATOM 0 HG3 MET A 31 -19.829 3.722 3.056 1.00 0.00 H new ATOM 0 HE1 MET A 31 -21.096 -0.328 4.527 1.00 0.00 H new ATOM 0 HE2 MET A 31 -19.575 0.094 3.706 1.00 0.00 H new ATOM 0 HE3 MET A 31 -19.668 0.134 5.483 1.00 0.00 H new TER 530 MET A 31