USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 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+ -131:sc= 0.795 (180deg=-0.0109) USER MOD Single : A 1 TYR OH : rot 30:sc= -2.18! USER MOD Single : A 3 GLN : amide:sc= 1.13 K(o=1.1,f=-0.018) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 162:sc= -0.125 (180deg=-0.498) USER MOD Single : A 8 THR OG1 : rot 180:sc= 1.02 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+ -129:sc= -0.333 (180deg=-1.8!) USER MOD Single : A 19 MET CE :methyl -176:sc= -0.984 (180deg=-1.04) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 0.0568 (180deg=0.00349) USER MOD Single : A 28 LYS NZ :NH3+ 140:sc= 1.15 (180deg=0.918) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -12.159 -0.673 1.467 1.00 0.00 N ATOM 2 CA TYR A 1 -11.380 0.170 2.370 1.00 0.00 C ATOM 3 C TYR A 1 -10.115 0.621 1.691 1.00 0.00 C ATOM 4 O TYR A 1 -9.607 -0.067 0.794 1.00 0.00 O ATOM 5 CB TYR A 1 -11.085 -0.535 3.710 1.00 0.00 C ATOM 6 CG TYR A 1 -10.566 -1.940 3.575 1.00 0.00 C ATOM 7 CD1 TYR A 1 -11.446 -3.006 3.552 1.00 0.00 C ATOM 8 CD2 TYR A 1 -9.213 -2.203 3.464 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.002 -4.287 3.421 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.759 -3.490 3.332 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.660 -4.533 3.309 1.00 0.00 C ATOM 12 OH TYR A 1 -9.216 -5.822 3.182 1.00 0.00 O ATOM 0 H1 TYR A 1 -13.146 -0.344 1.450 1.00 0.00 H new ATOM 0 H2 TYR A 1 -11.759 -0.618 0.509 1.00 0.00 H new ATOM 0 H3 TYR A 1 -12.128 -1.658 1.799 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.977 1.050 2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -10.356 0.056 4.264 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -11.998 -0.554 4.305 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -12.506 -2.819 3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -8.507 -1.386 3.481 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -11.706 -5.106 3.406 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -7.700 -3.686 3.246 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.897 -6.359 2.726 1.00 0.00 H new ATOM 24 N CYS A 2 -9.624 1.768 2.067 1.00 0.00 N ATOM 25 CA CYS A 2 -8.440 2.278 1.465 1.00 0.00 C ATOM 26 C CYS A 2 -7.318 2.228 2.464 1.00 0.00 C ATOM 27 O CYS A 2 -7.545 2.348 3.672 1.00 0.00 O ATOM 28 CB CYS A 2 -8.637 3.709 0.974 1.00 0.00 C ATOM 29 SG CYS A 2 -7.330 4.254 -0.169 1.00 0.00 S ATOM 0 H CYS A 2 -10.031 2.363 2.789 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.197 1.661 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.603 3.787 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.666 4.381 1.832 1.00 0.00 H new ATOM 34 N GLN A 3 -6.129 2.060 1.972 1.00 0.00 N ATOM 35 CA GLN A 3 -4.970 1.964 2.808 1.00 0.00 C ATOM 36 C GLN A 3 -4.059 3.146 2.559 1.00 0.00 C ATOM 37 O GLN A 3 -3.899 3.589 1.415 1.00 0.00 O ATOM 38 CB GLN A 3 -4.209 0.652 2.574 1.00 0.00 C ATOM 39 CG GLN A 3 -4.992 -0.620 2.898 1.00 0.00 C ATOM 40 CD GLN A 3 -5.400 -0.726 4.357 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.470 -0.278 4.757 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.571 -1.330 5.162 1.00 0.00 N ATOM 0 H GLN A 3 -5.933 1.985 0.974 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.303 1.972 3.846 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.898 0.612 1.530 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.301 0.664 3.177 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.886 -0.655 2.276 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.386 -1.487 2.635 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.687 -1.694 4.805 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.806 -1.439 6.149 1.00 0.00 H new ATOM 51 N LYS A 4 -3.536 3.692 3.625 1.00 0.00 N ATOM 52 CA LYS A 4 -2.594 4.781 3.560 1.00 0.00 C ATOM 53 C LYS A 4 -1.182 4.208 3.612 1.00 0.00 C ATOM 54 O LYS A 4 -1.010 3.055 4.011 1.00 0.00 O ATOM 55 CB LYS A 4 -2.830 5.742 4.724 1.00 0.00 C ATOM 56 CG LYS A 4 -4.214 6.364 4.721 1.00 0.00 C ATOM 57 CD LYS A 4 -4.414 7.301 5.895 1.00 0.00 C ATOM 58 CE LYS A 4 -5.822 7.865 5.895 1.00 0.00 C ATOM 59 NZ LYS A 4 -6.065 8.789 7.021 1.00 0.00 N ATOM 0 H LYS A 4 -3.754 3.390 4.575 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.724 5.336 2.631 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.682 5.208 5.662 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.083 6.535 4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.364 6.911 3.790 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.966 5.576 4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.230 6.768 6.828 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.691 8.115 5.845 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.999 8.389 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.538 7.044 5.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.041 9.145 6.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.924 8.286 7.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.402 9.588 6.964 1.00 0.00 H new ATOM 73 N TRP A 5 -0.168 5.016 3.282 1.00 0.00 N ATOM 74 CA TRP A 5 1.237 4.531 3.242 1.00 0.00 C ATOM 75 C TRP A 5 1.723 4.210 4.653 1.00 0.00 C ATOM 76 O TRP A 5 2.686 3.477 4.864 1.00 0.00 O ATOM 77 CB TRP A 5 2.179 5.574 2.597 1.00 0.00 C ATOM 78 CG TRP A 5 2.533 6.730 3.496 1.00 0.00 C ATOM 79 CD1 TRP A 5 1.762 7.810 3.796 1.00 0.00 C ATOM 80 CD2 TRP A 5 3.765 6.910 4.210 1.00 0.00 C ATOM 81 NE1 TRP A 5 2.431 8.644 4.656 1.00 0.00 N ATOM 82 CE2 TRP A 5 3.661 8.113 4.928 1.00 0.00 C ATOM 83 CE3 TRP A 5 4.941 6.164 4.313 1.00 0.00 C ATOM 84 CZ2 TRP A 5 4.684 8.587 5.736 1.00 0.00 C ATOM 85 CZ3 TRP A 5 5.959 6.636 5.117 1.00 0.00 C ATOM 86 CH2 TRP A 5 5.822 7.837 5.819 1.00 0.00 C ATOM 0 H TRP A 5 -0.281 6.000 3.039 1.00 0.00 H new ATOM 0 HA TRP A 5 1.257 3.628 2.632 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.097 5.075 2.288 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.708 5.962 1.694 1.00 0.00 H new ATOM 0 HD1 TRP A 5 0.768 7.985 3.413 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.069 9.520 5.032 1.00 0.00 H new ATOM 0 HE3 TRP A 5 5.052 5.235 3.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 4.584 9.515 6.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.874 6.069 5.205 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.635 8.180 6.442 1.00 0.00 H new ATOM 97 N MET A 6 1.031 4.775 5.610 1.00 0.00 N ATOM 98 CA MET A 6 1.334 4.598 7.004 1.00 0.00 C ATOM 99 C MET A 6 0.801 3.254 7.495 1.00 0.00 C ATOM 100 O MET A 6 1.075 2.839 8.618 1.00 0.00 O ATOM 101 CB MET A 6 0.731 5.743 7.826 1.00 0.00 C ATOM 102 CG MET A 6 -0.781 5.848 7.710 1.00 0.00 C ATOM 103 SD MET A 6 -1.497 7.207 8.649 1.00 0.00 S ATOM 104 CE MET A 6 -0.710 8.625 7.871 1.00 0.00 C ATOM 0 H MET A 6 0.228 5.380 5.437 1.00 0.00 H new ATOM 0 HA MET A 6 2.416 4.610 7.131 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.997 5.606 8.874 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.177 6.684 7.504 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.047 5.966 6.660 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.227 4.912 8.048 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.271 9.529 8.109 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.310 8.723 8.241 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.692 8.484 6.790 1.00 0.00 H new ATOM 114 N TRP A 7 0.038 2.582 6.648 1.00 0.00 N ATOM 115 CA TRP A 7 -0.534 1.300 6.983 1.00 0.00 C ATOM 116 C TRP A 7 0.099 0.231 6.109 1.00 0.00 C ATOM 117 O TRP A 7 1.029 0.509 5.333 1.00 0.00 O ATOM 118 CB TRP A 7 -2.070 1.289 6.830 1.00 0.00 C ATOM 119 CG TRP A 7 -2.801 2.312 7.668 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.374 2.909 8.824 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.110 2.826 7.422 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.319 3.800 9.273 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.400 3.756 8.437 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.056 2.596 6.434 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -5.600 4.454 8.481 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.249 3.284 6.479 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.512 4.205 7.495 1.00 0.00 C ATOM 0 H TRP A 7 -0.198 2.914 5.713 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.323 1.095 8.033 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.317 1.456 5.782 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.439 0.297 7.090 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.432 2.709 9.312 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.229 4.397 10.095 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.861 1.889 5.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.804 5.167 9.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.993 3.108 5.716 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.455 4.731 7.501 1.00 0.00 H new ATOM 138 N THR A 8 -0.379 -0.971 6.223 1.00 0.00 N ATOM 139 CA THR A 8 0.191 -2.082 5.511 1.00 0.00 C ATOM 140 C THR A 8 -0.888 -2.801 4.686 1.00 0.00 C ATOM 141 O THR A 8 -2.081 -2.505 4.865 1.00 0.00 O ATOM 142 CB THR A 8 0.834 -3.035 6.545 1.00 0.00 C ATOM 143 OG1 THR A 8 -0.138 -3.336 7.582 1.00 0.00 O ATOM 144 CG2 THR A 8 2.043 -2.375 7.203 1.00 0.00 C ATOM 0 H THR A 8 -1.176 -1.213 6.812 1.00 0.00 H new ATOM 0 HA THR A 8 0.952 -1.735 4.812 1.00 0.00 H new ATOM 0 HB THR A 8 1.150 -3.943 6.031 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.263 -3.941 8.240 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.482 -3.061 7.928 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.783 -2.129 6.441 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.728 -1.463 7.711 1.00 0.00 H new ATOM 152 N CYS A 9 -0.520 -3.705 3.759 1.00 0.00 N ATOM 153 CA CYS A 9 -1.558 -4.452 3.090 1.00 0.00 C ATOM 154 C CYS A 9 -1.201 -5.923 3.049 1.00 0.00 C ATOM 155 O CYS A 9 -0.118 -6.311 3.526 1.00 0.00 O ATOM 156 CB CYS A 9 -1.889 -3.881 1.710 1.00 0.00 C ATOM 157 SG CYS A 9 -0.526 -3.894 0.535 1.00 0.00 S ATOM 0 H CYS A 9 0.438 -3.917 3.479 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.476 -4.352 3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.718 -4.449 1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.235 -2.854 1.831 1.00 0.00 H new ATOM 162 N ASP A 10 -2.086 -6.743 2.514 1.00 0.00 N ATOM 163 CA ASP A 10 -1.920 -8.194 2.537 1.00 0.00 C ATOM 164 C ASP A 10 -2.555 -8.758 1.304 1.00 0.00 C ATOM 165 O ASP A 10 -2.956 -8.009 0.423 1.00 0.00 O ATOM 166 CB ASP A 10 -2.636 -8.814 3.765 1.00 0.00 C ATOM 167 CG ASP A 10 -2.105 -8.348 5.094 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.648 -7.399 5.651 1.00 0.00 O ATOM 169 OD2 ASP A 10 -1.140 -8.946 5.617 1.00 0.00 O ATOM 0 H ASP A 10 -2.939 -6.429 2.052 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.856 -8.425 2.588 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.699 -8.577 3.709 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.548 -9.899 3.712 1.00 0.00 H new ATOM 174 N SER A 11 -2.677 -10.063 1.239 1.00 0.00 N ATOM 175 CA SER A 11 -3.377 -10.696 0.142 1.00 0.00 C ATOM 176 C SER A 11 -4.889 -10.441 0.324 1.00 0.00 C ATOM 177 O SER A 11 -5.668 -10.411 -0.635 1.00 0.00 O ATOM 178 CB SER A 11 -3.084 -12.195 0.156 1.00 0.00 C ATOM 179 OG SER A 11 -1.683 -12.432 0.294 1.00 0.00 O ATOM 0 H SER A 11 -2.301 -10.709 1.933 1.00 0.00 H new ATOM 0 HA SER A 11 -3.049 -10.287 -0.814 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.621 -12.668 0.978 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.446 -12.650 -0.766 1.00 0.00 H new ATOM 0 HG SER A 11 -1.514 -13.397 0.303 1.00 0.00 H new ATOM 185 N GLU A 12 -5.274 -10.238 1.574 1.00 0.00 N ATOM 186 CA GLU A 12 -6.646 -9.956 1.937 1.00 0.00 C ATOM 187 C GLU A 12 -6.919 -8.463 1.838 1.00 0.00 C ATOM 188 O GLU A 12 -7.883 -8.032 1.207 1.00 0.00 O ATOM 189 CB GLU A 12 -6.912 -10.426 3.361 1.00 0.00 C ATOM 190 CG GLU A 12 -6.661 -11.900 3.575 1.00 0.00 C ATOM 191 CD GLU A 12 -7.533 -12.763 2.718 1.00 0.00 C ATOM 192 OE1 GLU A 12 -8.695 -12.999 3.086 1.00 0.00 O ATOM 193 OE2 GLU A 12 -7.069 -13.232 1.669 1.00 0.00 O ATOM 0 H GLU A 12 -4.635 -10.265 2.368 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.305 -10.487 1.250 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.282 -9.857 4.045 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.947 -10.202 3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.615 -12.121 3.362 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.831 -12.145 4.623 1.00 0.00 H new ATOM 200 N ARG A 13 -6.071 -7.682 2.463 1.00 0.00 N ATOM 201 CA ARG A 13 -6.240 -6.249 2.467 1.00 0.00 C ATOM 202 C ARG A 13 -5.570 -5.641 1.269 1.00 0.00 C ATOM 203 O ARG A 13 -4.350 -5.671 1.167 1.00 0.00 O ATOM 204 CB ARG A 13 -5.677 -5.627 3.746 1.00 0.00 C ATOM 205 CG ARG A 13 -6.352 -6.097 5.022 1.00 0.00 C ATOM 206 CD ARG A 13 -5.813 -5.357 6.226 1.00 0.00 C ATOM 207 NE ARG A 13 -4.374 -5.539 6.388 1.00 0.00 N ATOM 208 CZ ARG A 13 -3.546 -4.695 6.988 1.00 0.00 C ATOM 209 NH1 ARG A 13 -4.003 -3.556 7.517 1.00 0.00 N ATOM 210 NH2 ARG A 13 -2.259 -5.002 7.049 1.00 0.00 N ATOM 0 H ARG A 13 -5.255 -8.016 2.976 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.309 -6.041 2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.613 -5.854 3.808 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.769 -4.543 3.679 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.428 -5.941 4.947 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.193 -7.168 5.148 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.034 -4.294 6.126 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.325 -5.705 7.123 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.969 -6.393 6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.996 -3.330 7.461 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.359 -2.913 7.977 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.923 -5.873 6.639 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.604 -4.367 7.506 1.00 0.00 H new ATOM 224 N LYS A 14 -6.352 -5.116 0.369 1.00 0.00 N ATOM 225 CA LYS A 14 -5.828 -4.472 -0.814 1.00 0.00 C ATOM 226 C LYS A 14 -5.361 -3.066 -0.467 1.00 0.00 C ATOM 227 O LYS A 14 -5.945 -2.403 0.395 1.00 0.00 O ATOM 228 CB LYS A 14 -6.901 -4.392 -1.913 1.00 0.00 C ATOM 229 CG LYS A 14 -8.142 -3.607 -1.490 1.00 0.00 C ATOM 230 CD LYS A 14 -9.121 -3.382 -2.629 1.00 0.00 C ATOM 231 CE LYS A 14 -8.524 -2.516 -3.734 1.00 0.00 C ATOM 232 NZ LYS A 14 -9.546 -2.095 -4.712 1.00 0.00 N ATOM 0 H LYS A 14 -7.370 -5.119 0.429 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.990 -5.062 -1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.470 -3.926 -2.799 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.197 -5.402 -2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.646 -4.142 -0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.834 -2.642 -1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.421 -4.344 -3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.023 -2.907 -2.243 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.058 -1.635 -3.293 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.738 -3.071 -4.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.102 -1.508 -5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.974 -2.935 -5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.284 -1.544 -4.228 1.00 0.00 H new ATOM 246 N CYS A 15 -4.310 -2.640 -1.086 1.00 0.00 N ATOM 247 CA CYS A 15 -3.836 -1.299 -0.903 1.00 0.00 C ATOM 248 C CYS A 15 -4.418 -0.453 -2.026 1.00 0.00 C ATOM 249 O CYS A 15 -4.961 -1.004 -2.992 1.00 0.00 O ATOM 250 CB CYS A 15 -2.314 -1.243 -0.891 1.00 0.00 C ATOM 251 SG CYS A 15 -1.620 0.323 -0.284 1.00 0.00 S ATOM 0 H CYS A 15 -3.755 -3.204 -1.730 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.159 -0.913 0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.938 -2.057 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.949 -1.419 -1.903 1.00 0.00 H new ATOM 256 N CYS A 16 -4.358 0.836 -1.906 1.00 0.00 N ATOM 257 CA CYS A 16 -4.924 1.702 -2.912 1.00 0.00 C ATOM 258 C CYS A 16 -3.911 2.062 -3.992 1.00 0.00 C ATOM 259 O CYS A 16 -2.689 2.080 -3.746 1.00 0.00 O ATOM 260 CB CYS A 16 -5.514 2.941 -2.257 1.00 0.00 C ATOM 261 SG CYS A 16 -6.907 2.539 -1.161 1.00 0.00 S ATOM 0 H CYS A 16 -3.923 1.321 -1.121 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.726 1.161 -3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.739 3.452 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.849 3.634 -3.029 1.00 0.00 H new ATOM 266 N LYS A 17 -4.414 2.288 -5.207 1.00 0.00 N ATOM 267 CA LYS A 17 -3.577 2.683 -6.324 1.00 0.00 C ATOM 268 C LYS A 17 -2.868 3.985 -6.023 1.00 0.00 C ATOM 269 O LYS A 17 -3.450 4.912 -5.437 1.00 0.00 O ATOM 270 CB LYS A 17 -4.361 2.763 -7.642 1.00 0.00 C ATOM 271 CG LYS A 17 -5.586 3.659 -7.620 1.00 0.00 C ATOM 272 CD LYS A 17 -6.281 3.789 -8.995 1.00 0.00 C ATOM 273 CE LYS A 17 -6.740 2.443 -9.597 1.00 0.00 C ATOM 274 NZ LYS A 17 -5.652 1.702 -10.289 1.00 0.00 N ATOM 0 H LYS A 17 -5.404 2.202 -5.436 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.825 1.905 -6.458 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.688 3.116 -8.424 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.673 1.757 -7.920 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.300 3.266 -6.897 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.295 4.651 -7.274 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.147 4.443 -8.893 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.597 4.272 -9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.146 1.818 -8.802 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.550 2.627 -10.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.969 1.428 -11.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.812 2.310 -10.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.413 0.849 -9.745 1.00 0.00 H new ATOM 288 N GLY A 18 -1.624 4.040 -6.408 1.00 0.00 N ATOM 289 CA GLY A 18 -0.773 5.146 -6.063 1.00 0.00 C ATOM 290 C GLY A 18 0.276 4.656 -5.114 1.00 0.00 C ATOM 291 O GLY A 18 1.300 5.310 -4.864 1.00 0.00 O ATOM 0 H GLY A 18 -1.170 3.320 -6.970 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.310 5.562 -6.958 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.356 5.945 -5.605 1.00 0.00 H new ATOM 295 N MET A 19 0.002 3.495 -4.574 1.00 0.00 N ATOM 296 CA MET A 19 0.877 2.815 -3.684 1.00 0.00 C ATOM 297 C MET A 19 1.141 1.454 -4.214 1.00 0.00 C ATOM 298 O MET A 19 0.410 0.961 -5.084 1.00 0.00 O ATOM 299 CB MET A 19 0.254 2.701 -2.303 1.00 0.00 C ATOM 300 CG MET A 19 0.039 4.023 -1.657 1.00 0.00 C ATOM 301 SD MET A 19 -0.845 3.939 -0.124 1.00 0.00 S ATOM 302 CE MET A 19 -0.966 5.678 0.179 1.00 0.00 C ATOM 0 H MET A 19 -0.866 2.991 -4.754 1.00 0.00 H new ATOM 0 HA MET A 19 1.807 3.378 -3.603 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.701 2.181 -2.382 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.898 2.092 -1.668 1.00 0.00 H new ATOM 0 HG2 MET A 19 1.007 4.492 -1.481 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.508 4.668 -2.345 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.435 5.847 1.148 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.031 6.118 0.177 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.569 6.142 -0.602 1.00 0.00 H new ATOM 312 N VAL A 20 2.157 0.861 -3.722 1.00 0.00 N ATOM 313 CA VAL A 20 2.514 -0.463 -4.066 1.00 0.00 C ATOM 314 C VAL A 20 2.167 -1.330 -2.883 1.00 0.00 C ATOM 315 O VAL A 20 2.650 -1.098 -1.763 1.00 0.00 O ATOM 316 CB VAL A 20 4.020 -0.560 -4.392 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.396 -1.975 -4.804 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.378 0.433 -5.493 1.00 0.00 C ATOM 0 H VAL A 20 2.786 1.295 -3.046 1.00 0.00 H new ATOM 0 HA VAL A 20 1.977 -0.788 -4.957 1.00 0.00 H new ATOM 0 HB VAL A 20 4.587 -0.311 -3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.462 -2.018 -5.029 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.169 -2.663 -3.990 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.827 -2.260 -5.689 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.442 0.359 -5.718 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.801 0.206 -6.389 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.147 1.445 -5.160 1.00 0.00 H new ATOM 328 N CYS A 21 1.297 -2.269 -3.115 1.00 0.00 N ATOM 329 CA CYS A 21 0.802 -3.122 -2.078 1.00 0.00 C ATOM 330 C CYS A 21 1.818 -4.174 -1.734 1.00 0.00 C ATOM 331 O CYS A 21 2.052 -5.094 -2.507 1.00 0.00 O ATOM 332 CB CYS A 21 -0.507 -3.790 -2.495 1.00 0.00 C ATOM 333 SG CYS A 21 -1.321 -4.719 -1.147 1.00 0.00 S ATOM 0 H CYS A 21 0.909 -2.465 -4.038 1.00 0.00 H new ATOM 0 HA CYS A 21 0.613 -2.504 -1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.192 -3.027 -2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.310 -4.469 -3.325 1.00 0.00 H new ATOM 338 N ARG A 22 2.440 -4.018 -0.599 1.00 0.00 N ATOM 339 CA ARG A 22 3.408 -4.950 -0.100 1.00 0.00 C ATOM 340 C ARG A 22 3.150 -5.165 1.387 1.00 0.00 C ATOM 341 O ARG A 22 1.997 -4.965 1.909 1.00 0.00 O ATOM 342 CB ARG A 22 4.824 -4.376 -0.248 1.00 0.00 C ATOM 343 CG ARG A 22 5.330 -4.090 -1.630 1.00 0.00 C ATOM 344 CD ARG A 22 5.639 -5.354 -2.449 1.00 0.00 C ATOM 345 NE ARG A 22 4.455 -6.158 -2.754 1.00 0.00 N ATOM 346 CZ ARG A 22 4.458 -7.446 -3.083 1.00 0.00 C ATOM 347 NH1 ARG A 22 5.593 -8.139 -3.057 1.00 0.00 N ATOM 348 NH2 ARG A 22 3.310 -8.042 -3.419 1.00 0.00 N ATOM 0 H ARG A 22 2.283 -3.221 0.018 1.00 0.00 H new ATOM 0 HA ARG A 22 3.326 -5.882 -0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.869 -3.448 0.322 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.517 -5.073 0.223 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.588 -3.495 -2.163 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.233 -3.484 -1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.121 -5.063 -3.382 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.353 -5.968 -1.899 1.00 0.00 H new ATOM 0 HE ARG A 22 3.550 -5.690 -2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.463 -7.682 -2.784 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.593 -9.127 -3.310 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.440 -7.509 -3.422 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.303 -9.030 -3.673 1.00 0.00 H new ATOM 362 N LEU A 23 4.239 -5.500 2.087 1.00 0.00 N ATOM 363 CA LEU A 23 4.220 -5.712 3.527 1.00 0.00 C ATOM 364 C LEU A 23 3.743 -4.455 4.199 1.00 0.00 C ATOM 365 O LEU A 23 3.183 -4.495 5.280 1.00 0.00 O ATOM 366 CB LEU A 23 5.601 -6.102 4.045 1.00 0.00 C ATOM 367 CG LEU A 23 6.179 -7.409 3.500 1.00 0.00 C ATOM 368 CD1 LEU A 23 7.579 -7.622 4.029 1.00 0.00 C ATOM 369 CD2 LEU A 23 5.288 -8.593 3.863 1.00 0.00 C ATOM 0 H LEU A 23 5.158 -5.631 1.664 1.00 0.00 H new ATOM 0 HA LEU A 23 3.541 -6.533 3.756 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.296 -5.295 3.811 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.552 -6.175 5.131 1.00 0.00 H new ATOM 0 HG LEU A 23 6.220 -7.337 2.413 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.979 -8.556 3.634 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.216 -6.794 3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.553 -7.670 5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.721 -9.510 3.464 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.210 -8.671 4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.295 -8.445 3.437 1.00 0.00 H new ATOM 381 N TRP A 24 3.986 -3.340 3.551 1.00 0.00 N ATOM 382 CA TRP A 24 3.423 -2.100 3.935 1.00 0.00 C ATOM 383 C TRP A 24 2.990 -1.393 2.663 1.00 0.00 C ATOM 384 O TRP A 24 3.343 -1.848 1.559 1.00 0.00 O ATOM 385 CB TRP A 24 4.385 -1.232 4.776 1.00 0.00 C ATOM 386 CG TRP A 24 5.543 -0.646 4.039 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.584 0.577 3.460 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.825 -1.237 3.824 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.809 0.791 2.883 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.590 -0.313 3.094 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.398 -2.458 4.175 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.896 -0.571 2.713 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.697 -2.713 3.793 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.433 -1.773 3.068 1.00 0.00 C ATOM 0 H TRP A 24 4.592 -3.285 2.732 1.00 0.00 H new ATOM 0 HA TRP A 24 2.570 -2.275 4.590 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.814 -0.418 5.223 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.770 -1.839 5.596 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.767 1.284 3.454 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.091 1.632 2.380 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.835 -3.190 4.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.469 0.154 2.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.154 -3.655 4.058 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.449 -2.003 2.783 1.00 0.00 H new ATOM 405 N CYS A 25 2.221 -0.351 2.777 1.00 0.00 N ATOM 406 CA CYS A 25 1.848 0.399 1.610 1.00 0.00 C ATOM 407 C CYS A 25 2.905 1.417 1.294 1.00 0.00 C ATOM 408 O CYS A 25 3.142 2.344 2.060 1.00 0.00 O ATOM 409 CB CYS A 25 0.476 1.047 1.756 1.00 0.00 C ATOM 410 SG CYS A 25 -0.912 -0.119 1.578 1.00 0.00 S ATOM 0 H CYS A 25 1.841 -0.002 3.657 1.00 0.00 H new ATOM 0 HA CYS A 25 1.772 -0.297 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.413 1.526 2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.375 1.834 1.009 1.00 0.00 H new ATOM 415 N LYS A 26 3.562 1.224 0.194 1.00 0.00 N ATOM 416 CA LYS A 26 4.599 2.113 -0.208 1.00 0.00 C ATOM 417 C LYS A 26 4.044 3.036 -1.245 1.00 0.00 C ATOM 418 O LYS A 26 3.615 2.589 -2.293 1.00 0.00 O ATOM 419 CB LYS A 26 5.780 1.327 -0.781 1.00 0.00 C ATOM 420 CG LYS A 26 6.951 2.200 -1.224 1.00 0.00 C ATOM 421 CD LYS A 26 8.085 1.381 -1.830 1.00 0.00 C ATOM 422 CE LYS A 26 8.648 0.368 -0.843 1.00 0.00 C ATOM 423 NZ LYS A 26 9.775 -0.394 -1.422 1.00 0.00 N ATOM 0 H LYS A 26 3.394 0.448 -0.447 1.00 0.00 H new ATOM 0 HA LYS A 26 4.957 2.682 0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.131 0.620 -0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.434 0.741 -1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.602 2.929 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.327 2.761 -0.369 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.723 0.861 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.881 2.050 -2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.982 0.884 0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.860 -0.322 -0.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.132 -1.074 -0.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.450 -0.907 -2.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.537 0.262 -1.687 1.00 0.00 H new ATOM 437 N LYS A 27 4.029 4.298 -0.964 1.00 0.00 N ATOM 438 CA LYS A 27 3.500 5.241 -1.903 1.00 0.00 C ATOM 439 C LYS A 27 4.516 5.551 -2.944 1.00 0.00 C ATOM 440 O LYS A 27 5.692 5.792 -2.641 1.00 0.00 O ATOM 441 CB LYS A 27 2.989 6.517 -1.224 1.00 0.00 C ATOM 442 CG LYS A 27 4.019 7.248 -0.374 1.00 0.00 C ATOM 443 CD LYS A 27 3.418 8.456 0.314 1.00 0.00 C ATOM 444 CE LYS A 27 4.439 9.161 1.192 1.00 0.00 C ATOM 445 NZ LYS A 27 3.829 10.266 1.952 1.00 0.00 N ATOM 0 H LYS A 27 4.376 4.703 -0.094 1.00 0.00 H new ATOM 0 HA LYS A 27 2.636 4.782 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.624 7.199 -1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.137 6.260 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.424 6.566 0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.852 7.563 -1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.038 9.151 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.567 8.145 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.882 8.444 1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.248 9.548 0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.562 10.959 2.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.103 10.729 1.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.391 9.892 2.818 1.00 0.00 H new ATOM 459 N LYS A 28 4.098 5.529 -4.158 1.00 0.00 N ATOM 460 CA LYS A 28 4.981 5.838 -5.223 1.00 0.00 C ATOM 461 C LYS A 28 4.916 7.309 -5.485 1.00 0.00 C ATOM 462 O LYS A 28 4.103 7.794 -6.259 1.00 0.00 O ATOM 463 CB LYS A 28 4.734 4.990 -6.486 1.00 0.00 C ATOM 464 CG LYS A 28 5.655 5.347 -7.655 1.00 0.00 C ATOM 465 CD LYS A 28 5.579 4.322 -8.775 1.00 0.00 C ATOM 466 CE LYS A 28 6.409 4.741 -9.992 1.00 0.00 C ATOM 467 NZ LYS A 28 7.800 5.124 -9.639 1.00 0.00 N ATOM 0 H LYS A 28 3.145 5.299 -4.439 1.00 0.00 H new ATOM 0 HA LYS A 28 5.995 5.574 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.867 3.937 -6.238 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.698 5.115 -6.800 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.384 6.329 -8.043 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.682 5.418 -7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.933 3.358 -8.409 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.539 4.188 -9.074 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.434 3.920 -10.708 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.921 5.581 -10.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.454 4.758 -10.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.875 6.160 -9.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.046 4.722 -8.712 1.00 0.00 H new ATOM 481 N LEU A 29 5.713 8.018 -4.741 1.00 0.00 N ATOM 482 CA LEU A 29 5.810 9.448 -4.847 1.00 0.00 C ATOM 483 C LEU A 29 7.009 9.768 -5.744 1.00 0.00 C ATOM 484 O LEU A 29 7.331 10.927 -6.023 1.00 0.00 O ATOM 485 CB LEU A 29 5.974 10.039 -3.433 1.00 0.00 C ATOM 486 CG LEU A 29 5.932 11.561 -3.298 1.00 0.00 C ATOM 487 CD1 LEU A 29 4.576 12.113 -3.710 1.00 0.00 C ATOM 488 CD2 LEU A 29 6.282 11.980 -1.884 1.00 0.00 C ATOM 0 H LEU A 29 6.325 7.614 -4.031 1.00 0.00 H new ATOM 0 HA LEU A 29 4.915 9.886 -5.288 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.190 9.623 -2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.925 9.691 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 29 6.678 11.981 -3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.577 13.198 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.377 11.851 -4.749 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.801 11.686 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.247 13.067 -1.807 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.566 11.544 -1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.285 11.631 -1.639 1.00 0.00 H new ATOM 500 N TRP A 30 7.641 8.709 -6.192 1.00 0.00 N ATOM 501 CA TRP A 30 8.777 8.760 -7.063 1.00 0.00 C ATOM 502 C TRP A 30 8.256 8.735 -8.485 1.00 0.00 C ATOM 503 O TRP A 30 7.803 7.668 -8.936 1.00 0.00 O ATOM 504 CB TRP A 30 9.678 7.541 -6.808 1.00 0.00 C ATOM 505 CG TRP A 30 10.999 7.567 -7.528 1.00 0.00 C ATOM 506 CD1 TRP A 30 11.224 7.347 -8.857 1.00 0.00 C ATOM 507 CD2 TRP A 30 12.284 7.786 -6.939 1.00 0.00 C ATOM 508 NE1 TRP A 30 12.566 7.440 -9.130 1.00 0.00 N ATOM 509 CE2 TRP A 30 13.239 7.709 -7.972 1.00 0.00 C ATOM 510 CE3 TRP A 30 12.719 8.051 -5.639 1.00 0.00 C ATOM 511 CZ2 TRP A 30 14.597 7.887 -7.741 1.00 0.00 C ATOM 512 CZ3 TRP A 30 14.069 8.227 -5.412 1.00 0.00 C ATOM 513 CH2 TRP A 30 14.992 8.145 -6.459 1.00 0.00 C ATOM 514 OXT TRP A 30 8.267 9.780 -9.149 1.00 0.00 O ATOM 0 H TRP A 30 7.364 7.758 -5.948 1.00 0.00 H new ATOM 0 HA TRP A 30 9.364 9.661 -6.887 1.00 0.00 H new ATOM 0 HB2 TRP A 30 9.866 7.464 -5.737 1.00 0.00 H new ATOM 0 HB3 TRP A 30 9.138 6.641 -7.102 1.00 0.00 H new ATOM 0 HD1 TRP A 30 10.458 7.131 -9.587 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.992 7.326 -10.050 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.012 8.117 -4.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 15.315 7.824 -8.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.418 8.431 -4.410 1.00 0.00 H new ATOM 0 HH2 TRP A 30 16.042 8.289 -6.249 1.00 0.00 H new TER 525 TRP A 30