USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 244 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00788 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.244 F(o=-0.94,f=-0.24) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.735 0.760 -1.044 1.00 74.33 N ATOM 2 CA SER A 1 2.047 0.158 -1.241 1.00 21.34 C ATOM 3 C SER A 1 1.926 -1.198 -1.930 1.00 71.34 C ATOM 4 O SER A 1 2.027 -2.243 -1.289 1.00 70.12 O ATOM 5 CB SER A 1 2.766 -0.003 0.100 1.00 22.10 C ATOM 6 OG SER A 1 3.022 1.259 0.695 1.00 13.30 O ATOM 0 H1 SER A 1 0.843 1.681 -0.574 1.00 74.33 H new ATOM 0 H2 SER A 1 0.272 0.894 -1.966 1.00 74.33 H new ATOM 0 H3 SER A 1 0.152 0.135 -0.452 1.00 74.33 H new ATOM 0 HA SER A 1 2.629 0.821 -1.881 1.00 21.34 H new ATOM 0 HB2 SER A 1 2.158 -0.609 0.772 1.00 22.10 H new ATOM 0 HB3 SER A 1 3.705 -0.536 -0.049 1.00 22.10 H new ATOM 0 HG SER A 1 3.480 1.130 1.551 1.00 13.30 H new ATOM 12 N GLU A 2 1.708 -1.171 -3.242 1.00 3.21 N ATOM 13 CA GLU A 2 1.571 -2.398 -4.018 1.00 22.02 C ATOM 14 C GLU A 2 2.781 -2.605 -4.924 1.00 22.14 C ATOM 15 O GLU A 2 2.709 -3.326 -5.920 1.00 43.34 O ATOM 16 CB GLU A 2 0.292 -2.356 -4.858 1.00 41.25 C ATOM 17 CG GLU A 2 -0.981 -2.378 -4.029 1.00 33.42 C ATOM 18 CD GLU A 2 -2.184 -2.852 -4.821 1.00 20.34 C ATOM 19 OE1 GLU A 2 -3.121 -2.049 -5.015 1.00 20.24 O ATOM 20 OE2 GLU A 2 -2.189 -4.025 -5.246 1.00 22.03 O1- ATOM 0 H GLU A 2 1.623 -0.314 -3.788 1.00 3.21 H new ATOM 0 HA GLU A 2 1.512 -3.234 -3.322 1.00 22.02 H new ATOM 0 HB2 GLU A 2 0.300 -1.456 -5.472 1.00 41.25 H new ATOM 0 HB3 GLU A 2 0.287 -3.207 -5.539 1.00 41.25 H new ATOM 0 HG2 GLU A 2 -0.838 -3.030 -3.167 1.00 33.42 H new ATOM 0 HG3 GLU A 2 -1.176 -1.378 -3.643 1.00 33.42 H new ATOM 27 N CYS A 3 3.893 -1.969 -4.572 1.00 72.21 N ATOM 28 CA CYS A 3 5.119 -2.081 -5.352 1.00 23.32 C ATOM 29 C CYS A 3 6.285 -2.527 -4.473 1.00 52.45 C ATOM 30 O CYS A 3 6.178 -2.545 -3.247 1.00 31.55 O ATOM 31 CB CYS A 3 5.451 -0.744 -6.017 1.00 3.33 C ATOM 32 SG CYS A 3 5.204 0.704 -4.940 1.00 44.42 S ATOM 0 H CYS A 3 3.970 -1.370 -3.750 1.00 72.21 H new ATOM 0 HA CYS A 3 4.960 -2.833 -6.124 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.489 -0.763 -6.349 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.833 -0.630 -6.908 1.00 3.33 H new ATOM 37 N ARG A 4 7.395 -2.885 -5.109 1.00 40.53 N ATOM 38 CA ARG A 4 8.579 -3.331 -4.386 1.00 34.14 C ATOM 39 C ARG A 4 9.425 -2.142 -3.941 1.00 32.42 C ATOM 40 O ARG A 4 9.688 -1.228 -4.723 1.00 71.00 O ATOM 41 CB ARG A 4 9.416 -4.267 -5.261 1.00 55.34 C ATOM 42 CG ARG A 4 8.590 -5.300 -6.010 1.00 2.03 C ATOM 43 CD ARG A 4 9.443 -6.093 -6.986 1.00 4.40 C ATOM 44 NE ARG A 4 9.833 -7.393 -6.442 1.00 40.22 N ATOM 45 CZ ARG A 4 9.019 -8.442 -6.393 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.779 -8.346 -6.851 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.447 -9.590 -5.883 1.00 72.40 N ATOM 0 H ARG A 4 7.499 -2.875 -6.124 1.00 40.53 H new ATOM 0 HA ARG A 4 8.249 -3.872 -3.499 1.00 34.14 H new ATOM 0 HB2 ARG A 4 9.978 -3.672 -5.981 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.145 -4.781 -4.635 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.123 -5.980 -5.298 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.785 -4.802 -6.550 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.891 -6.239 -7.914 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.337 -5.521 -7.234 1.00 4.40 H new ATOM 0 HE ARG A 4 10.781 -7.500 -6.081 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.447 -7.465 -7.243 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.157 -9.153 -6.812 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.400 -9.667 -5.529 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.822 -10.396 -5.845 1.00 72.40 H new ATOM 61 N TYR A 5 9.848 -2.161 -2.682 1.00 12.35 N ATOM 62 CA TYR A 5 10.661 -1.082 -2.133 1.00 0.42 C ATOM 63 C TYR A 5 12.004 -0.994 -2.850 1.00 21.55 C ATOM 64 O TYR A 5 12.356 -1.865 -3.647 1.00 40.25 O ATOM 65 CB TYR A 5 10.884 -1.296 -0.634 1.00 44.45 C ATOM 66 CG TYR A 5 9.970 -0.467 0.238 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.050 -1.072 1.086 1.00 2.41 C ATOM 68 CD2 TYR A 5 10.024 0.921 0.214 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.212 -0.319 1.885 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.190 1.682 1.010 1.00 50.21 C ATOM 71 CZ TYR A 5 8.285 1.058 1.843 1.00 45.44 C ATOM 72 OH TYR A 5 7.452 1.813 2.638 1.00 23.13 O ATOM 0 H TYR A 5 9.642 -2.911 -2.023 1.00 12.35 H new ATOM 0 HA TYR A 5 10.126 -0.144 -2.284 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.737 -2.351 -0.400 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.919 -1.057 -0.391 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.989 -2.150 1.121 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.730 1.413 -0.438 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.504 -0.805 2.539 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.246 2.760 0.980 1.00 50.21 H new ATOM 0 HH TYR A 5 7.632 2.765 2.489 1.00 23.13 H new ATOM 82 N LEU A 6 12.752 0.067 -2.564 1.00 32.24 N ATOM 83 CA LEU A 6 14.058 0.271 -3.180 1.00 72.41 C ATOM 84 C LEU A 6 14.858 -1.028 -3.208 1.00 64.43 C ATOM 85 O LEU A 6 14.900 -1.763 -2.221 1.00 61.20 O ATOM 86 CB LEU A 6 14.838 1.348 -2.423 1.00 2.51 C ATOM 87 CG LEU A 6 15.917 2.081 -3.220 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.349 3.340 -3.855 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.103 2.418 -2.329 1.00 52.12 C ATOM 0 H LEU A 6 12.476 0.799 -1.909 1.00 32.24 H new ATOM 0 HA LEU A 6 13.900 0.599 -4.207 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.129 2.085 -2.047 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.307 0.886 -1.555 1.00 2.51 H new ATOM 0 HG LEU A 6 16.263 1.422 -4.016 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.132 3.848 -4.418 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.534 3.072 -4.527 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.974 4.003 -3.076 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.861 2.939 -2.914 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.773 3.057 -1.510 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.526 1.499 -1.924 1.00 52.12 H new ATOM 101 N PHE A 7 15.490 -1.303 -4.343 1.00 41.05 N ATOM 102 CA PHE A 7 16.290 -2.512 -4.499 1.00 52.12 C ATOM 103 C PHE A 7 15.435 -3.759 -4.290 1.00 40.21 C ATOM 104 O PHE A 7 15.834 -4.689 -3.591 1.00 5.32 O ATOM 105 CB PHE A 7 17.456 -2.509 -3.510 1.00 60.43 C ATOM 106 CG PHE A 7 18.562 -1.566 -3.889 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.667 -0.322 -3.286 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.496 -1.921 -4.849 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.684 0.548 -3.634 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.513 -1.055 -5.202 1.00 13.15 C ATOM 111 CZ PHE A 7 20.608 0.181 -4.592 1.00 61.30 C ATOM 0 H PHE A 7 15.464 -0.705 -5.169 1.00 41.05 H new ATOM 0 HA PHE A 7 16.685 -2.528 -5.515 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.083 -2.240 -2.522 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.860 -3.518 -3.434 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.947 -0.029 -2.536 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.428 -2.887 -5.327 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.755 1.514 -3.157 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.233 -1.344 -5.954 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.404 0.859 -4.864 1.00 61.30 H new ATOM 121 N GLY A 8 14.256 -3.770 -4.904 1.00 5.35 N ATOM 122 CA GLY A 8 13.362 -4.906 -4.773 1.00 71.54 C ATOM 123 C GLY A 8 13.662 -5.999 -5.781 1.00 51.24 C ATOM 124 O GLY A 8 13.009 -7.040 -5.790 1.00 35.43 O ATOM 0 H GLY A 8 13.904 -3.013 -5.490 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.442 -5.313 -3.765 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.333 -4.571 -4.900 1.00 71.54 H new ATOM 128 N GLY A 9 14.653 -5.759 -6.634 1.00 52.05 N ATOM 129 CA GLY A 9 15.020 -6.739 -7.640 1.00 44.25 C ATOM 130 C GLY A 9 13.977 -6.865 -8.734 1.00 50.22 C ATOM 131 O GLY A 9 13.541 -7.969 -9.061 1.00 4.32 O ATOM 0 H GLY A 9 15.208 -4.904 -6.647 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.976 -6.459 -8.084 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.161 -7.709 -7.163 1.00 44.25 H new ATOM 135 N CYS A 10 13.574 -5.732 -9.297 1.00 42.55 N ATOM 136 CA CYS A 10 12.573 -5.718 -10.358 1.00 13.14 C ATOM 137 C CYS A 10 13.222 -5.952 -11.720 1.00 3.32 C ATOM 138 O CYS A 10 14.440 -6.102 -11.823 1.00 4.52 O ATOM 139 CB CYS A 10 11.820 -4.388 -10.362 1.00 72.22 C ATOM 140 SG CYS A 10 12.816 -2.971 -10.927 1.00 32.34 S ATOM 0 H CYS A 10 13.925 -4.810 -9.037 1.00 42.55 H new ATOM 0 HA CYS A 10 11.867 -6.526 -10.167 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.943 -4.481 -11.003 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.458 -4.185 -9.354 1.00 72.22 H new ATOM 145 N LYS A 11 12.400 -5.980 -12.764 1.00 62.05 N ATOM 146 CA LYS A 11 12.892 -6.192 -14.119 1.00 32.33 C ATOM 147 C LYS A 11 12.342 -5.134 -15.070 1.00 12.44 C ATOM 148 O LYS A 11 13.037 -4.679 -15.979 1.00 12.21 O ATOM 149 CB LYS A 11 12.501 -7.588 -14.613 1.00 32.25 C ATOM 150 CG LYS A 11 13.024 -8.711 -13.734 1.00 34.31 C ATOM 151 CD LYS A 11 14.502 -8.968 -13.976 1.00 51.32 C ATOM 152 CE LYS A 11 14.972 -10.231 -13.272 1.00 2.34 C ATOM 153 NZ LYS A 11 14.597 -11.459 -14.028 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.390 -5.858 -12.697 1.00 62.05 H new ATOM 0 HA LYS A 11 13.979 -6.110 -14.101 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.414 -7.655 -14.666 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.878 -7.725 -15.626 1.00 32.25 H new ATOM 0 HG2 LYS A 11 12.865 -8.458 -12.686 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.459 -9.622 -13.931 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.686 -9.057 -15.047 1.00 51.32 H new ATOM 0 HD3 LYS A 11 15.083 -8.116 -13.623 1.00 51.32 H new ATOM 0 HE2 LYS A 11 16.054 -10.197 -13.149 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.538 -10.273 -12.273 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 14.935 -12.299 -13.516 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 13.562 -11.505 -14.124 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 15.032 -11.431 -14.972 1.00 12.24 H new ATOM 167 N THR A 12 11.090 -4.744 -14.854 1.00 33.34 N ATOM 168 CA THR A 12 10.446 -3.739 -15.690 1.00 74.44 C ATOM 169 C THR A 12 9.717 -2.703 -14.843 1.00 61.32 C ATOM 170 O THR A 12 9.466 -2.921 -13.657 1.00 33.41 O ATOM 171 CB THR A 12 9.447 -4.380 -16.671 1.00 12.12 C ATOM 172 OG1 THR A 12 8.329 -4.915 -15.952 1.00 74.21 O ATOM 173 CG2 THR A 12 10.112 -5.485 -17.478 1.00 74.35 C ATOM 0 H THR A 12 10.501 -5.110 -14.106 1.00 33.34 H new ATOM 0 HA THR A 12 11.236 -3.248 -16.258 1.00 74.44 H new ATOM 0 HB THR A 12 9.102 -3.608 -17.358 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.698 -5.319 -16.583 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.386 -5.922 -18.164 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.944 -5.070 -18.047 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.483 -6.256 -16.803 1.00 74.35 H new ATOM 181 N THR A 13 9.377 -1.574 -15.458 1.00 12.45 N ATOM 182 CA THR A 13 8.676 -0.504 -14.761 1.00 60.12 C ATOM 183 C THR A 13 7.347 -0.994 -14.195 1.00 14.34 C ATOM 184 O THR A 13 6.911 -0.549 -13.134 1.00 4.41 O ATOM 185 CB THR A 13 8.413 0.696 -15.690 1.00 4.15 C ATOM 186 OG1 THR A 13 9.549 0.920 -16.533 1.00 13.34 O ATOM 187 CG2 THR A 13 8.119 1.951 -14.883 1.00 74.33 C ATOM 0 H THR A 13 9.577 -1.378 -16.439 1.00 12.45 H new ATOM 0 HA THR A 13 9.322 -0.185 -13.943 1.00 60.12 H new ATOM 0 HB THR A 13 7.543 0.467 -16.306 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.374 1.683 -17.122 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.937 2.785 -15.561 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.237 1.787 -14.264 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.972 2.182 -14.245 1.00 74.33 H new ATOM 195 N ALA A 14 6.709 -1.914 -14.911 1.00 74.14 N ATOM 196 CA ALA A 14 5.431 -2.468 -14.478 1.00 31.12 C ATOM 197 C ALA A 14 5.572 -3.205 -13.151 1.00 2.23 C ATOM 198 O ALA A 14 4.608 -3.338 -12.397 1.00 20.44 O ATOM 199 CB ALA A 14 4.870 -3.397 -15.543 1.00 54.25 C ATOM 0 H ALA A 14 7.056 -2.291 -15.793 1.00 74.14 H new ATOM 0 HA ALA A 14 4.737 -1.641 -14.331 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.916 -3.803 -15.206 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.721 -2.841 -16.469 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.570 -4.214 -15.719 1.00 54.25 H new ATOM 205 N ASP A 15 6.781 -3.682 -12.871 1.00 51.31 N ATOM 206 CA ASP A 15 7.048 -4.407 -11.634 1.00 42.14 C ATOM 207 C ASP A 15 6.917 -3.485 -10.425 1.00 72.54 C ATOM 208 O ASP A 15 6.585 -3.929 -9.326 1.00 75.32 O ATOM 209 CB ASP A 15 8.448 -5.023 -11.671 1.00 54.21 C ATOM 210 CG ASP A 15 8.605 -6.034 -12.791 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.715 -6.588 -12.937 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.620 -6.270 -13.521 1.00 3.21 O1- ATOM 0 H ASP A 15 7.590 -3.580 -13.483 1.00 51.31 H new ATOM 0 HA ASP A 15 6.311 -5.204 -11.543 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.187 -4.231 -11.793 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.654 -5.507 -10.716 1.00 54.21 H new ATOM 217 N CYS A 16 7.181 -2.200 -10.637 1.00 35.42 N ATOM 218 CA CYS A 16 7.094 -1.216 -9.565 1.00 2.32 C ATOM 219 C CYS A 16 5.939 -0.248 -9.807 1.00 74.44 C ATOM 220 O CYS A 16 5.302 -0.276 -10.861 1.00 24.54 O ATOM 221 CB CYS A 16 8.407 -0.439 -9.450 1.00 62.30 C ATOM 222 SG CYS A 16 9.898 -1.461 -9.681 1.00 35.11 S ATOM 0 H CYS A 16 7.457 -1.816 -11.541 1.00 35.42 H new ATOM 0 HA CYS A 16 6.910 -1.748 -8.632 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.409 0.361 -10.190 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.452 0.034 -8.469 1.00 62.30 H new ATOM 227 N CYS A 17 5.673 0.606 -8.825 1.00 13.54 N ATOM 228 CA CYS A 17 4.595 1.581 -8.929 1.00 70.01 C ATOM 229 C CYS A 17 5.112 2.907 -9.481 1.00 72.34 C ATOM 230 O CYS A 17 6.318 3.093 -9.653 1.00 23.21 O ATOM 231 CB CYS A 17 3.947 1.804 -7.562 1.00 42.31 C ATOM 232 SG CYS A 17 5.111 2.334 -6.264 1.00 12.11 S ATOM 0 H CYS A 17 6.190 0.642 -7.947 1.00 13.54 H new ATOM 0 HA CYS A 17 3.848 1.187 -9.618 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.164 2.556 -7.661 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.464 0.880 -7.246 1.00 42.31 H new ATOM 237 N LYS A 18 4.193 3.825 -9.758 1.00 24.14 N ATOM 238 CA LYS A 18 4.554 5.134 -10.290 1.00 34.03 C ATOM 239 C LYS A 18 5.631 5.791 -9.432 1.00 73.31 C ATOM 240 O LYS A 18 6.586 6.368 -9.952 1.00 12.41 O ATOM 241 CB LYS A 18 3.320 6.037 -10.358 1.00 30.01 C ATOM 242 CG LYS A 18 2.591 6.172 -9.033 1.00 32.43 C ATOM 243 CD LYS A 18 1.182 6.708 -9.225 1.00 21.22 C ATOM 244 CE LYS A 18 0.425 6.771 -7.906 1.00 4.12 C ATOM 245 NZ LYS A 18 -1.048 6.685 -8.108 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.191 3.687 -9.623 1.00 24.14 H new ATOM 0 HA LYS A 18 4.950 4.994 -11.296 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.623 7.027 -10.699 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.631 5.640 -11.103 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.548 5.201 -8.540 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.149 6.839 -8.376 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.227 7.703 -9.668 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.642 6.072 -9.926 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.751 5.956 -7.261 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.668 7.701 -7.392 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.528 6.731 -7.187 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.364 7.477 -8.703 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.282 5.786 -8.576 1.00 52.51 H new ATOM 259 N HIS A 19 5.471 5.699 -8.115 1.00 24.55 N ATOM 260 CA HIS A 19 6.432 6.283 -7.186 1.00 30.43 C ATOM 261 C HIS A 19 7.847 5.808 -7.497 1.00 24.03 C ATOM 262 O HIS A 19 8.819 6.535 -7.286 1.00 24.22 O ATOM 263 CB HIS A 19 6.065 5.921 -5.746 1.00 23.21 C ATOM 264 CG HIS A 19 4.681 6.339 -5.357 1.00 60.12 C ATOM 265 ND1 HIS A 19 3.834 7.233 -5.922 1.00 2.41 N flip ATOM 266 CD2 HIS A 19 4.017 5.821 -4.265 1.00 4.12 C flip ATOM 267 CE1 HIS A 19 2.686 7.237 -5.168 1.00 25.42 C flip ATOM 268 NE2 HIS A 19 2.822 6.377 -4.176 1.00 51.34 N flip ATOM 0 H HIS A 19 4.686 5.226 -7.668 1.00 24.55 H new ATOM 0 HA HIS A 19 6.399 7.366 -7.301 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.160 4.843 -5.616 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.780 6.388 -5.069 1.00 23.21 H new ATOM 0 HD2 HIS A 19 4.412 5.077 -3.589 1.00 4.12 H new ATOM 0 HE1 HIS A 19 1.814 7.845 -5.356 1.00 25.42 H new ATOM 0 HE2 HIS A 19 2.123 6.176 -3.461 1.00 51.34 H new ATOM 276 N LEU A 20 7.958 4.583 -8.000 1.00 31.24 N ATOM 277 CA LEU A 20 9.255 4.010 -8.341 1.00 22.12 C ATOM 278 C LEU A 20 9.457 3.979 -9.852 1.00 64.53 C ATOM 279 O LEU A 20 8.524 4.211 -10.619 1.00 3.21 O ATOM 280 CB LEU A 20 9.376 2.595 -7.771 1.00 62.02 C ATOM 281 CG LEU A 20 9.017 2.435 -6.293 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.418 1.061 -6.035 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.242 2.657 -5.419 1.00 14.21 C ATOM 0 H LEU A 20 7.165 3.968 -8.181 1.00 31.24 H new ATOM 0 HA LEU A 20 10.029 4.640 -7.902 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.735 1.934 -8.354 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.401 2.253 -7.915 1.00 62.02 H new ATOM 0 HG LEU A 20 8.272 3.188 -6.037 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.169 0.965 -4.978 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.515 0.940 -6.633 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.140 0.292 -6.308 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.967 2.539 -4.371 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.010 1.928 -5.677 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.628 3.663 -5.582 1.00 14.21 H new ATOM 295 N GLY A 21 10.685 3.691 -10.274 1.00 44.12 N ATOM 296 CA GLY A 21 10.987 3.634 -11.693 1.00 63.11 C ATOM 297 C GLY A 21 11.998 2.554 -12.028 1.00 44.30 C ATOM 298 O GLY A 21 13.200 2.815 -12.081 1.00 41.21 O ATOM 0 H GLY A 21 11.475 3.496 -9.659 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.068 3.452 -12.250 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.371 4.601 -12.019 1.00 63.11 H new ATOM 302 N CYS A 22 11.511 1.339 -12.251 1.00 14.24 N ATOM 303 CA CYS A 22 12.380 0.215 -12.580 1.00 43.20 C ATOM 304 C CYS A 22 13.333 0.578 -13.714 1.00 1.04 C ATOM 305 O CYS A 22 12.903 0.863 -14.832 1.00 35.31 O ATOM 306 CB CYS A 22 11.544 -1.006 -12.970 1.00 21.13 C ATOM 307 SG CYS A 22 12.434 -2.590 -12.839 1.00 22.12 S ATOM 0 H CYS A 22 10.519 1.107 -12.210 1.00 14.24 H new ATOM 0 HA CYS A 22 12.971 -0.026 -11.697 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.659 -1.045 -12.334 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.195 -0.881 -13.995 1.00 21.13 H new ATOM 312 N ARG A 23 14.628 0.564 -13.420 1.00 62.52 N ATOM 313 CA ARG A 23 15.643 0.891 -14.415 1.00 60.32 C ATOM 314 C ARG A 23 16.081 -0.357 -15.176 1.00 33.44 C ATOM 315 O ARG A 23 16.162 -1.446 -14.609 1.00 1.02 O ATOM 316 CB ARG A 23 16.852 1.545 -13.745 1.00 32.15 C ATOM 317 CG ARG A 23 16.646 3.014 -13.415 1.00 4.34 C ATOM 318 CD ARG A 23 17.920 3.648 -12.878 1.00 32.31 C ATOM 319 NE ARG A 23 18.819 4.063 -13.952 1.00 33.20 N ATOM 320 CZ ARG A 23 19.774 4.975 -13.801 1.00 51.15 C ATOM 321 NH1 ARG A 23 19.953 5.563 -12.626 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.551 5.299 -14.826 1.00 61.52 N ATOM 0 H ARG A 23 15.000 0.330 -12.500 1.00 62.52 H new ATOM 0 HA ARG A 23 15.207 1.593 -15.125 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.084 1.005 -12.827 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.717 1.447 -14.401 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.322 3.547 -14.309 1.00 4.34 H new ATOM 0 HG3 ARG A 23 15.850 3.114 -12.678 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.664 4.512 -12.265 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.433 2.938 -12.230 1.00 32.31 H new ATOM 0 HE ARG A 23 18.708 3.629 -14.868 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.357 5.316 -11.836 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.686 6.263 -12.512 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.416 4.848 -15.731 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.284 5.999 -14.709 1.00 61.52 H new ATOM 336 N THR A 24 16.362 -0.188 -16.465 1.00 72.10 N ATOM 337 CA THR A 24 16.789 -1.300 -17.305 1.00 2.31 C ATOM 338 C THR A 24 18.284 -1.562 -17.151 1.00 22.43 C ATOM 339 O THR A 24 18.774 -2.637 -17.498 1.00 74.32 O ATOM 340 CB THR A 24 16.477 -1.036 -18.790 1.00 23.21 C ATOM 341 OG1 THR A 24 17.361 -0.034 -19.306 1.00 73.23 O ATOM 342 CG2 THR A 24 15.035 -0.586 -18.966 1.00 15.22 C ATOM 0 H THR A 24 16.301 0.708 -16.949 1.00 72.10 H new ATOM 0 HA THR A 24 16.232 -2.177 -16.975 1.00 2.31 H new ATOM 0 HB THR A 24 16.622 -1.965 -19.341 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.157 0.127 -20.251 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.837 -0.405 -20.022 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.364 -1.362 -18.599 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.869 0.333 -18.403 1.00 15.22 H new ATOM 350 N ASP A 25 19.002 -0.574 -16.629 1.00 33.45 N ATOM 351 CA ASP A 25 20.440 -0.698 -16.427 1.00 42.45 C ATOM 352 C ASP A 25 20.752 -1.197 -15.020 1.00 55.24 C ATOM 353 O ASP A 25 21.650 -2.016 -14.823 1.00 14.42 O ATOM 354 CB ASP A 25 21.129 0.646 -16.668 1.00 32.54 C ATOM 355 CG ASP A 25 21.315 0.945 -18.143 1.00 51.25 C ATOM 356 OD1 ASP A 25 20.511 1.724 -18.697 1.00 44.14 O ATOM 357 OD2 ASP A 25 22.265 0.401 -18.743 1.00 51.32 O1- ATOM 0 H ASP A 25 18.611 0.322 -16.338 1.00 33.45 H new ATOM 0 HA ASP A 25 20.819 -1.426 -17.144 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.539 1.440 -16.211 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.101 0.646 -16.175 1.00 32.54 H new ATOM 362 N LEU A 26 20.002 -0.699 -14.042 1.00 23.44 N ATOM 363 CA LEU A 26 20.198 -1.092 -12.651 1.00 4.31 C ATOM 364 C LEU A 26 19.295 -2.266 -12.285 1.00 43.31 C ATOM 365 O LEU A 26 19.656 -3.108 -11.464 1.00 43.41 O ATOM 366 CB LEU A 26 19.919 0.090 -11.722 1.00 25.33 C ATOM 367 CG LEU A 26 21.040 1.122 -11.593 1.00 71.04 C ATOM 368 CD1 LEU A 26 20.887 2.208 -12.647 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.049 1.727 -10.197 1.00 12.42 C ATOM 0 H LEU A 26 19.253 -0.022 -14.187 1.00 23.44 H new ATOM 0 HA LEU A 26 21.235 -1.404 -12.530 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.022 0.600 -12.075 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.695 -0.299 -10.729 1.00 25.33 H new ATOM 0 HG LEU A 26 21.993 0.619 -11.755 1.00 71.04 H new ATOM 0 HD11 LEU A 26 21.693 2.934 -12.541 1.00 21.23 H new ATOM 0 HD12 LEU A 26 20.930 1.760 -13.640 1.00 21.23 H new ATOM 0 HD13 LEU A 26 19.928 2.709 -12.517 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.853 2.459 -10.123 1.00 12.42 H new ATOM 0 HD22 LEU A 26 20.094 2.216 -10.006 1.00 12.42 H new ATOM 0 HD23 LEU A 26 21.207 0.939 -9.460 1.00 12.42 H new ATOM 381 N TYR A 27 18.120 -2.316 -12.903 1.00 73.34 N ATOM 382 CA TYR A 27 17.164 -3.386 -12.643 1.00 72.31 C ATOM 383 C TYR A 27 16.697 -3.358 -11.191 1.00 54.13 C ATOM 384 O TYR A 27 16.814 -4.350 -10.470 1.00 15.25 O ATOM 385 CB TYR A 27 17.789 -4.745 -12.963 1.00 1.11 C ATOM 386 CG TYR A 27 17.452 -5.256 -14.345 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.407 -4.395 -15.434 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.176 -6.600 -14.562 1.00 12.34 C ATOM 389 CE1 TYR A 27 17.099 -4.857 -16.700 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.867 -7.072 -15.824 1.00 42.54 C ATOM 391 CZ TYR A 27 16.830 -6.197 -16.888 1.00 63.21 C ATOM 392 OH TYR A 27 16.522 -6.661 -18.147 1.00 60.14 O ATOM 0 H TYR A 27 17.807 -1.628 -13.588 1.00 73.34 H new ATOM 0 HA TYR A 27 16.299 -3.230 -13.287 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.872 -4.669 -12.867 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.454 -5.473 -12.224 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.616 -3.345 -15.289 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.203 -7.288 -13.730 1.00 12.34 H new ATOM 0 HE1 TYR A 27 17.069 -4.174 -17.536 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.656 -8.120 -15.975 1.00 42.54 H new ATOM 0 HH TYR A 27 16.360 -7.627 -18.109 1.00 60.14 H new ATOM 402 N TYR A 28 16.167 -2.216 -10.769 1.00 44.13 N ATOM 403 CA TYR A 28 15.684 -2.056 -9.403 1.00 64.20 C ATOM 404 C TYR A 28 14.725 -0.873 -9.299 1.00 63.44 C ATOM 405 O TYR A 28 14.854 0.112 -10.026 1.00 14.52 O ATOM 406 CB TYR A 28 16.859 -1.861 -8.443 1.00 20.12 C ATOM 407 CG TYR A 28 17.272 -0.416 -8.277 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.633 0.354 -9.377 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.302 0.180 -7.022 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.012 1.674 -9.231 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.678 1.500 -6.867 1.00 35.23 C ATOM 412 CZ TYR A 28 18.032 2.242 -7.974 1.00 55.23 C ATOM 413 OH TYR A 28 18.409 3.557 -7.823 1.00 44.20 O ATOM 0 H TYR A 28 16.061 -1.387 -11.354 1.00 44.13 H new ATOM 0 HA TYR A 28 15.145 -2.962 -9.127 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.592 -2.268 -7.468 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.712 -2.435 -8.805 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.617 -0.088 -10.362 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.027 -0.399 -6.153 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.291 2.258 -10.096 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.695 1.948 -5.885 1.00 35.23 H new ATOM 0 HH TYR A 28 18.368 3.802 -6.875 1.00 44.20 H new ATOM 423 N CYS A 29 13.764 -0.978 -8.387 1.00 4.53 N ATOM 424 CA CYS A 29 12.782 0.082 -8.186 1.00 34.50 C ATOM 425 C CYS A 29 13.433 1.314 -7.564 1.00 63.11 C ATOM 426 O CYS A 29 13.920 1.269 -6.435 1.00 31.01 O ATOM 427 CB CYS A 29 11.643 -0.413 -7.293 1.00 62.03 C ATOM 428 SG CYS A 29 10.760 -1.865 -7.949 1.00 2.52 S ATOM 0 H CYS A 29 13.644 -1.786 -7.776 1.00 4.53 H new ATOM 0 HA CYS A 29 12.377 0.359 -9.159 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.047 -0.660 -6.311 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.929 0.398 -7.149 1.00 62.03 H new ATOM 433 N ALA A 30 13.437 2.414 -8.310 1.00 72.35 N ATOM 434 CA ALA A 30 14.024 3.660 -7.831 1.00 12.11 C ATOM 435 C ALA A 30 12.956 4.592 -7.271 1.00 32.10 C ATOM 436 O ALA A 30 12.226 5.236 -8.024 1.00 51.21 O ATOM 437 CB ALA A 30 14.792 4.346 -8.952 1.00 11.34 C ATOM 0 H ALA A 30 13.040 2.468 -9.248 1.00 72.35 H new ATOM 0 HA ALA A 30 14.717 3.420 -7.024 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.225 5.275 -8.581 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.588 3.689 -9.303 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.114 4.566 -9.776 1.00 11.34 H new ATOM 443 N TRP A 31 12.869 4.657 -5.948 1.00 42.21 N ATOM 444 CA TRP A 31 11.888 5.511 -5.288 1.00 13.52 C ATOM 445 C TRP A 31 12.221 6.984 -5.493 1.00 54.02 C ATOM 446 O TRP A 31 13.166 7.505 -4.900 1.00 54.21 O ATOM 447 CB TRP A 31 11.829 5.192 -3.793 1.00 3.31 C ATOM 448 CG TRP A 31 10.780 5.973 -3.060 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.810 7.305 -2.759 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.547 5.469 -2.535 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.670 7.659 -2.079 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.879 6.551 -1.929 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.942 4.210 -2.520 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.637 6.409 -1.315 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.710 4.070 -1.909 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.068 5.165 -1.314 1.00 42.20 C ATOM 0 H TRP A 31 13.465 4.129 -5.311 1.00 42.21 H new ATOM 0 HA TRP A 31 10.913 5.314 -5.734 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.636 4.127 -3.663 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.802 5.396 -3.346 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.612 7.981 -3.018 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.449 8.595 -1.741 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.428 3.361 -2.978 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.141 7.251 -0.856 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.234 3.101 -1.890 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.105 5.024 -0.846 1.00 42.20 H new ATOM 467 N ASP A 32 11.441 7.651 -6.337 1.00 74.03 N ATOM 468 CA ASP A 32 11.654 9.065 -6.620 1.00 75.23 C ATOM 469 C ASP A 32 10.324 9.799 -6.751 1.00 71.44 C ATOM 470 O ASP A 32 10.131 10.865 -6.167 1.00 22.11 O ATOM 471 CB ASP A 32 12.471 9.234 -7.902 1.00 3.31 C ATOM 472 CG ASP A 32 12.904 10.669 -8.129 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.888 11.454 -7.157 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.259 11.007 -9.277 1.00 24.24 O1- ATOM 0 H ASP A 32 10.655 7.235 -6.837 1.00 74.03 H new ATOM 0 HA ASP A 32 12.207 9.497 -5.786 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.353 8.595 -7.854 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.879 8.897 -8.753 1.00 3.31 H new ATOM 479 N GLY A 33 9.407 9.221 -7.522 1.00 33.45 N ATOM 480 CA GLY A 33 8.106 9.835 -7.717 1.00 61.24 C ATOM 481 C GLY A 33 8.031 10.641 -8.998 1.00 25.24 C ATOM 482 O GLY A 33 6.947 10.871 -9.535 1.00 71.11 O ATOM 0 H GLY A 33 9.542 8.338 -8.015 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.341 9.059 -7.734 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.883 10.484 -6.870 1.00 61.24 H new ATOM 486 N THR A 34 9.188 11.075 -9.491 1.00 63.52 N ATOM 487 CA THR A 34 9.249 11.862 -10.715 1.00 13.13 C ATOM 488 C THR A 34 10.339 11.346 -11.648 1.00 62.52 C ATOM 489 O THR A 34 11.286 10.692 -11.210 1.00 61.05 O ATOM 490 CB THR A 34 9.509 13.350 -10.414 1.00 40.20 C ATOM 491 OG1 THR A 34 10.643 13.484 -9.549 1.00 44.04 O ATOM 492 CG2 THR A 34 8.292 13.991 -9.766 1.00 75.33 C ATOM 0 H THR A 34 10.095 10.894 -9.060 1.00 63.52 H new ATOM 0 HA THR A 34 8.280 11.761 -11.203 1.00 13.13 H new ATOM 0 HB THR A 34 9.710 13.859 -11.357 1.00 40.20 H new ATOM 0 HG1 THR A 34 10.803 14.433 -9.364 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.499 15.042 -9.563 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.438 13.913 -10.439 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.065 13.478 -8.831 1.00 75.33 H new ATOM 500 N PHE A 35 10.201 11.645 -12.935 1.00 24.34 N ATOM 501 CA PHE A 35 11.175 11.210 -13.929 1.00 43.45 C ATOM 502 C PHE A 35 11.626 12.382 -14.798 1.00 21.20 C ATOM 503 O PHE A 35 10.803 13.087 -15.381 1.00 3.31 O ATOM 504 CB PHE A 35 10.581 10.108 -14.809 1.00 21.53 C ATOM 505 CG PHE A 35 9.878 9.034 -14.030 1.00 60.01 C ATOM 506 CD1 PHE A 35 10.599 8.104 -13.299 1.00 14.44 C ATOM 507 CD2 PHE A 35 8.495 8.953 -14.028 1.00 4.44 C ATOM 508 CE1 PHE A 35 9.956 7.114 -12.581 1.00 11.21 C ATOM 509 CE2 PHE A 35 7.845 7.966 -13.312 1.00 53.12 C ATOM 510 CZ PHE A 35 8.576 7.045 -12.588 1.00 30.32 C ATOM 0 H PHE A 35 9.424 12.187 -13.314 1.00 24.34 H new ATOM 0 HA PHE A 35 12.043 10.816 -13.401 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.878 10.555 -15.512 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.378 9.656 -15.399 1.00 21.53 H new ATOM 0 HD1 PHE A 35 11.678 8.153 -13.290 1.00 14.44 H new ATOM 0 HD2 PHE A 35 7.918 9.670 -14.593 1.00 4.44 H new ATOM 0 HE1 PHE A 35 10.531 6.396 -12.015 1.00 11.21 H new ATOM 0 HE2 PHE A 35 6.766 7.915 -13.319 1.00 53.12 H new ATOM 0 HZ PHE A 35 8.070 6.272 -12.028 1.00 30.32 H new TER 520 PHE A 35