USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 389 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.136) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.115 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -179:sc= 0.51 USER MOD Single : B 6 THR OG1 : rot 102:sc= 1.02 USER MOD Single : B 8 HIS : no HD1:sc= -0.385 X(o=-0.38,f=-0.037) USER MOD Single : B 9 ASN : amide:sc= -1.27 K(o=-1.3,f=-3.1) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 84:sc= 1.54 USER MOD Single : B 16 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.5) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 2.954 2.054 -1.968 1.00 13.41 N ATOM 18 CA ALA A 2 4.353 1.707 -1.750 1.00 52.42 C ATOM 19 C ALA A 2 5.178 1.935 -3.012 1.00 41.15 C ATOM 20 O ALA A 2 5.687 0.987 -3.612 1.00 74.40 O ATOM 21 CB ALA A 2 4.474 0.261 -1.292 1.00 54.34 C ATOM 0 HA ALA A 2 4.745 2.358 -0.968 1.00 52.42 H new ATOM 0 HB1 ALA A 2 5.524 0.016 -1.133 1.00 54.34 H new ATOM 0 HB2 ALA A 2 3.925 0.128 -0.360 1.00 54.34 H new ATOM 0 HB3 ALA A 2 4.059 -0.398 -2.055 1.00 54.34 H new ATOM 27 N ARG A 3 5.305 3.197 -3.411 1.00 33.15 N ATOM 28 CA ARG A 3 6.066 3.548 -4.603 1.00 73.43 C ATOM 29 C ARG A 3 7.211 4.495 -4.258 1.00 31.15 C ATOM 30 O ARG A 3 8.060 4.792 -5.097 1.00 61.11 O ATOM 31 CB ARG A 3 5.151 4.194 -5.646 1.00 33.51 C ATOM 32 CG ARG A 3 3.672 4.024 -5.347 1.00 73.33 C ATOM 33 CD ARG A 3 2.809 4.696 -6.405 1.00 73.42 C ATOM 34 NE ARG A 3 2.620 6.118 -6.135 1.00 32.31 N ATOM 35 CZ ARG A 3 1.925 6.929 -6.924 1.00 75.45 C ATOM 36 NH1 ARG A 3 1.355 6.461 -8.025 1.00 3.43 N ATOM 37 NH2 ARG A 3 1.797 8.212 -6.610 1.00 72.11 N ATOM 0 H ARG A 3 4.890 3.993 -2.926 1.00 33.15 H new ATOM 0 HA ARG A 3 6.488 2.632 -5.017 1.00 73.43 H new ATOM 0 HB2 ARG A 3 5.380 5.258 -5.709 1.00 33.51 H new ATOM 0 HB3 ARG A 3 5.367 3.763 -6.623 1.00 33.51 H new ATOM 0 HG2 ARG A 3 3.429 2.963 -5.298 1.00 73.33 H new ATOM 0 HG3 ARG A 3 3.446 4.448 -4.369 1.00 73.33 H new ATOM 0 HD2 ARG A 3 3.273 4.571 -7.384 1.00 73.42 H new ATOM 0 HD3 ARG A 3 1.838 4.203 -6.447 1.00 73.42 H new ATOM 0 HE ARG A 3 3.045 6.510 -5.295 1.00 32.31 H new ATOM 0 HH11 ARG A 3 1.449 5.475 -8.269 1.00 3.43 H new ATOM 0 HH12 ARG A 3 0.822 7.087 -8.629 1.00 3.43 H new ATOM 0 HH21 ARG A 3 2.233 8.576 -5.762 1.00 72.11 H new ATOM 0 HH22 ARG A 3 1.263 8.835 -7.216 1.00 72.11 H new ATOM 51 N GLY A 4 7.226 4.969 -3.015 1.00 70.31 N ATOM 52 CA GLY A 4 8.271 5.878 -2.580 1.00 10.21 C ATOM 53 C GLY A 4 9.454 5.153 -1.970 1.00 52.02 C ATOM 54 O GLY A 4 10.467 5.771 -1.643 1.00 44.44 O ATOM 0 H GLY A 4 6.533 4.740 -2.302 1.00 70.31 H new ATOM 0 HA2 GLY A 4 8.611 6.470 -3.430 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.861 6.576 -1.850 1.00 10.21 H new ATOM 58 N TRP A 5 9.326 3.841 -1.816 1.00 61.33 N ATOM 59 CA TRP A 5 10.394 3.032 -1.238 1.00 33.41 C ATOM 60 C TRP A 5 10.921 2.023 -2.253 1.00 33.12 C ATOM 61 O TRP A 5 11.891 1.312 -1.991 1.00 2.53 O ATOM 62 CB TRP A 5 9.892 2.303 0.010 1.00 62.22 C ATOM 63 CG TRP A 5 10.034 3.108 1.265 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.200 4.461 1.356 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.023 2.612 2.608 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.294 4.834 2.675 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.188 3.719 3.463 1.00 61.12 C ATOM 68 CE3 TRP A 5 9.888 1.340 3.171 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.222 3.590 4.849 1.00 3.41 C ATOM 70 CZ3 TRP A 5 9.924 1.214 4.546 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.089 2.333 5.373 1.00 51.44 C ATOM 0 H TRP A 5 8.494 3.314 -2.083 1.00 61.33 H new ATOM 0 HA TRP A 5 11.210 3.698 -0.957 1.00 33.41 H new ATOM 0 HB2 TRP A 5 8.843 2.041 -0.128 1.00 62.22 H new ATOM 0 HB3 TRP A 5 10.442 1.369 0.122 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.250 5.137 0.515 1.00 13.45 H new ATOM 0 HE1 TRP A 5 10.422 5.788 3.013 1.00 43.43 H new ATOM 0 HE3 TRP A 5 9.758 0.471 2.542 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 10.349 4.452 5.488 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 9.823 0.235 4.992 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.112 2.201 6.445 1.00 51.44 H new ATOM 82 N LYS A 6 10.278 1.966 -3.414 1.00 3.24 N ATOM 83 CA LYS A 6 10.683 1.047 -4.471 1.00 74.20 C ATOM 84 C LYS A 6 11.165 1.809 -5.700 1.00 31.32 C ATOM 85 O LYS A 6 12.064 1.356 -6.410 1.00 13.24 O ATOM 86 CB LYS A 6 9.519 0.130 -4.850 1.00 2.44 C ATOM 87 CG LYS A 6 8.378 0.850 -5.547 1.00 34.54 C ATOM 88 CD LYS A 6 8.515 0.780 -7.059 1.00 53.31 C ATOM 89 CE LYS A 6 7.554 -0.234 -7.659 1.00 14.41 C ATOM 90 NZ LYS A 6 6.518 0.418 -8.507 1.00 55.14 N ATOM 0 H LYS A 6 9.473 2.547 -3.647 1.00 3.24 H new ATOM 0 HA LYS A 6 11.508 0.441 -4.095 1.00 74.20 H new ATOM 0 HB2 LYS A 6 9.889 -0.662 -5.501 1.00 2.44 H new ATOM 0 HB3 LYS A 6 9.138 -0.350 -3.949 1.00 2.44 H new ATOM 0 HG2 LYS A 6 7.429 0.407 -5.246 1.00 34.54 H new ATOM 0 HG3 LYS A 6 8.357 1.893 -5.231 1.00 34.54 H new ATOM 0 HD2 LYS A 6 8.323 1.763 -7.489 1.00 53.31 H new ATOM 0 HD3 LYS A 6 9.539 0.512 -7.321 1.00 53.31 H new ATOM 0 HE2 LYS A 6 8.113 -0.954 -8.257 1.00 14.41 H new ATOM 0 HE3 LYS A 6 7.069 -0.793 -6.858 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 5.883 -0.307 -8.898 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 5.968 1.087 -7.931 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 6.979 0.930 -9.286 1.00 55.14 H new ATOM 104 N ARG A 7 10.565 2.968 -5.946 1.00 32.10 N ATOM 105 CA ARG A 7 10.934 3.793 -7.090 1.00 51.12 C ATOM 106 C ARG A 7 12.421 4.133 -7.058 1.00 71.40 C ATOM 107 O ARG A 7 13.023 4.436 -8.089 1.00 64.12 O ATOM 108 CB ARG A 7 10.106 5.079 -7.107 1.00 61.24 C ATOM 109 CG ARG A 7 10.402 5.978 -8.296 1.00 52.05 C ATOM 110 CD ARG A 7 10.029 5.307 -9.609 1.00 72.13 C ATOM 111 NE ARG A 7 11.111 5.378 -10.587 1.00 54.44 N ATOM 112 CZ ARG A 7 10.993 4.965 -11.844 1.00 23.54 C ATOM 113 NH1 ARG A 7 9.848 4.453 -12.274 1.00 13.44 N ATOM 114 NH2 ARG A 7 12.023 5.062 -12.676 1.00 31.51 N ATOM 0 H ARG A 7 9.820 3.358 -5.368 1.00 32.10 H new ATOM 0 HA ARG A 7 10.728 3.225 -7.997 1.00 51.12 H new ATOM 0 HB2 ARG A 7 9.047 4.819 -7.113 1.00 61.24 H new ATOM 0 HB3 ARG A 7 10.293 5.634 -6.187 1.00 61.24 H new ATOM 0 HG2 ARG A 7 9.849 6.912 -8.194 1.00 52.05 H new ATOM 0 HG3 ARG A 7 11.462 6.234 -8.305 1.00 52.05 H new ATOM 0 HD2 ARG A 7 9.776 4.263 -9.423 1.00 72.13 H new ATOM 0 HD3 ARG A 7 9.138 5.783 -10.019 1.00 72.13 H new ATOM 0 HE ARG A 7 12.006 5.766 -10.289 1.00 54.44 H new ATOM 0 HH11 ARG A 7 9.054 4.375 -11.639 1.00 13.44 H new ATOM 0 HH12 ARG A 7 9.761 4.137 -13.240 1.00 13.44 H new ATOM 0 HH21 ARG A 7 12.907 5.454 -12.350 1.00 31.51 H new ATOM 0 HH22 ARG A 7 11.931 4.744 -13.641 1.00 31.51 H new ATOM 128 N LYS A 8 13.009 4.082 -5.867 1.00 52.25 N ATOM 129 CA LYS A 8 14.426 4.383 -5.699 1.00 52.20 C ATOM 130 C LYS A 8 15.213 3.123 -5.355 1.00 54.05 C ATOM 131 O LYS A 8 15.084 2.579 -4.257 1.00 5.32 O ATOM 132 CB LYS A 8 14.618 5.432 -4.601 1.00 32.22 C ATOM 133 CG LYS A 8 14.345 6.854 -5.063 1.00 51.41 C ATOM 134 CD LYS A 8 12.914 7.018 -5.546 1.00 1.11 C ATOM 135 CE LYS A 8 12.537 8.485 -5.683 1.00 32.10 C ATOM 136 NZ LYS A 8 11.916 8.778 -7.005 1.00 63.32 N ATOM 0 H LYS A 8 12.526 3.835 -5.004 1.00 52.25 H new ATOM 0 HA LYS A 8 14.802 4.779 -6.642 1.00 52.20 H new ATOM 0 HB2 LYS A 8 13.958 5.197 -3.766 1.00 32.22 H new ATOM 0 HB3 LYS A 8 15.640 5.371 -4.226 1.00 32.22 H new ATOM 0 HG2 LYS A 8 14.535 7.547 -4.243 1.00 51.41 H new ATOM 0 HG3 LYS A 8 15.033 7.115 -5.867 1.00 51.41 H new ATOM 0 HD2 LYS A 8 12.794 6.519 -6.508 1.00 1.11 H new ATOM 0 HD3 LYS A 8 12.235 6.530 -4.847 1.00 1.11 H new ATOM 0 HE2 LYS A 8 11.843 8.757 -4.888 1.00 32.10 H new ATOM 0 HE3 LYS A 8 13.426 9.102 -5.555 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 11.860 9.807 -7.142 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 12.495 8.359 -7.761 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 10.959 8.372 -7.037 1.00 63.32 H new ATOM 150 N CYS A 9 16.028 2.665 -6.298 1.00 13.33 N ATOM 151 CA CYS A 9 16.837 1.468 -6.095 1.00 75.22 C ATOM 152 C CYS A 9 17.963 1.736 -5.101 1.00 63.21 C ATOM 153 O CYS A 9 18.152 1.005 -4.129 1.00 2.11 O ATOM 154 CB CYS A 9 17.419 0.988 -7.426 1.00 51.45 C ATOM 155 SG CYS A 9 16.708 -0.562 -8.025 1.00 72.55 S ATOM 0 H CYS A 9 16.147 3.104 -7.211 1.00 13.33 H new ATOM 0 HA CYS A 9 16.193 0.689 -5.687 1.00 75.22 H new ATOM 0 HB2 CYS A 9 17.264 1.761 -8.178 1.00 51.45 H new ATOM 0 HB3 CYS A 9 18.496 0.863 -7.315 1.00 51.45 H new ATOM 0 HG CYS A 9 17.261 -0.885 -9.156 1.00 72.55 H new ATOM 161 N PRO A 10 18.730 2.808 -5.349 1.00 12.51 N ATOM 162 CA PRO A 10 19.851 3.196 -4.488 1.00 1.22 C ATOM 163 C PRO A 10 19.387 3.720 -3.133 1.00 55.43 C ATOM 164 O PRO A 10 20.148 4.365 -2.411 1.00 32.12 O ATOM 165 CB PRO A 10 20.540 4.307 -5.283 1.00 10.31 C ATOM 166 CG PRO A 10 19.470 4.874 -6.151 1.00 12.21 C ATOM 167 CD PRO A 10 18.561 3.725 -6.490 1.00 74.31 C ATOM 0 HA PRO A 10 20.500 2.351 -4.259 1.00 1.22 H new ATOM 0 HB2 PRO A 10 20.957 5.067 -4.622 1.00 10.31 H new ATOM 0 HB3 PRO A 10 21.365 3.915 -5.877 1.00 10.31 H new ATOM 0 HG2 PRO A 10 18.925 5.663 -5.634 1.00 12.21 H new ATOM 0 HG3 PRO A 10 19.893 5.317 -7.053 1.00 12.21 H new ATOM 0 HD2 PRO A 10 17.526 4.049 -6.595 1.00 74.31 H new ATOM 0 HD3 PRO A 10 18.844 3.253 -7.431 1.00 74.31 H new ATOM 175 N LEU A 11 18.133 3.439 -2.793 1.00 64.02 N ATOM 176 CA LEU A 11 17.568 3.881 -1.523 1.00 14.22 C ATOM 177 C LEU A 11 17.059 2.695 -0.712 1.00 21.33 C ATOM 178 O LEU A 11 17.708 2.253 0.236 1.00 21.30 O ATOM 179 CB LEU A 11 16.429 4.872 -1.768 1.00 11.33 C ATOM 180 CG LEU A 11 16.845 6.280 -2.199 1.00 2.44 C ATOM 181 CD1 LEU A 11 15.687 7.252 -2.036 1.00 43.10 C ATOM 182 CD2 LEU A 11 18.053 6.746 -1.401 1.00 20.43 C ATOM 0 H LEU A 11 17.489 2.908 -3.379 1.00 64.02 H new ATOM 0 HA LEU A 11 18.356 4.375 -0.954 1.00 14.22 H new ATOM 0 HB2 LEU A 11 15.773 4.458 -2.534 1.00 11.33 H new ATOM 0 HB3 LEU A 11 15.841 4.952 -0.854 1.00 11.33 H new ATOM 0 HG LEU A 11 17.121 6.251 -3.253 1.00 2.44 H new ATOM 0 HD11 LEU A 11 16.002 8.248 -2.347 1.00 43.10 H new ATOM 0 HD12 LEU A 11 14.849 6.927 -2.653 1.00 43.10 H new ATOM 0 HD13 LEU A 11 15.379 7.279 -0.991 1.00 43.10 H new ATOM 0 HD21 LEU A 11 18.335 7.749 -1.721 1.00 20.43 H new ATOM 0 HD22 LEU A 11 17.805 6.760 -0.340 1.00 20.43 H new ATOM 0 HD23 LEU A 11 18.886 6.064 -1.570 1.00 20.43 H new ATOM 194 N PHE A 12 15.892 2.182 -1.090 1.00 11.02 N ATOM 195 CA PHE A 12 15.296 1.045 -0.398 1.00 34.33 C ATOM 196 C PHE A 12 15.099 -0.130 -1.351 1.00 45.21 C ATOM 197 O PHE A 12 15.054 -1.285 -0.929 1.00 24.04 O ATOM 198 CB PHE A 12 13.955 1.445 0.222 1.00 13.34 C ATOM 199 CG PHE A 12 13.924 1.317 1.718 1.00 4.12 C ATOM 200 CD1 PHE A 12 12.944 0.563 2.342 1.00 2.30 C ATOM 201 CD2 PHE A 12 14.876 1.951 2.500 1.00 65.34 C ATOM 202 CE1 PHE A 12 12.913 0.443 3.719 1.00 11.25 C ATOM 203 CE2 PHE A 12 14.850 1.834 3.878 1.00 3.54 C ATOM 204 CZ PHE A 12 13.866 1.080 4.487 1.00 51.12 C ATOM 0 H PHE A 12 15.341 2.536 -1.872 1.00 11.02 H new ATOM 0 HA PHE A 12 15.977 0.736 0.395 1.00 34.33 H new ATOM 0 HB2 PHE A 12 13.731 2.476 -0.051 1.00 13.34 H new ATOM 0 HB3 PHE A 12 13.167 0.824 -0.204 1.00 13.34 H new ATOM 0 HD1 PHE A 12 12.195 0.063 1.746 1.00 2.30 H new ATOM 0 HD2 PHE A 12 15.647 2.543 2.029 1.00 65.34 H new ATOM 0 HE1 PHE A 12 12.144 -0.149 4.193 1.00 11.25 H new ATOM 0 HE2 PHE A 12 15.598 2.332 4.477 1.00 3.54 H new ATOM 0 HZ PHE A 12 13.843 0.989 5.563 1.00 51.12 H new ATOM 214 N GLY A 13 14.983 0.175 -2.640 1.00 14.50 N ATOM 215 CA GLY A 13 14.792 -0.866 -3.633 1.00 33.21 C ATOM 216 C GLY A 13 15.886 -1.914 -3.595 1.00 74.54 C ATOM 217 O GLY A 13 15.726 -2.968 -2.979 1.00 14.33 O ATOM 0 H GLY A 13 15.018 1.123 -3.014 1.00 14.50 H new ATOM 0 HA2 GLY A 13 13.827 -1.347 -3.469 1.00 33.21 H new ATOM 0 HA3 GLY A 13 14.760 -0.415 -4.625 1.00 33.21 H new ATOM 221 N LYS A 14 17.003 -1.625 -4.254 1.00 41.12 N ATOM 222 CA LYS A 14 18.129 -2.550 -4.293 1.00 51.14 C ATOM 223 C LYS A 14 19.154 -2.205 -3.217 1.00 23.01 C ATOM 224 O LYS A 14 20.127 -2.931 -3.018 1.00 54.32 O ATOM 225 CB LYS A 14 18.794 -2.518 -5.672 1.00 62.33 C ATOM 226 CG LYS A 14 19.663 -1.295 -5.900 1.00 44.41 C ATOM 227 CD LYS A 14 20.195 -1.245 -7.323 1.00 60.34 C ATOM 228 CE LYS A 14 21.565 -1.895 -7.430 1.00 14.15 C ATOM 229 NZ LYS A 14 22.546 -1.012 -8.120 1.00 25.52 N ATOM 0 H LYS A 14 17.152 -0.757 -4.769 1.00 41.12 H new ATOM 0 HA LYS A 14 17.749 -3.554 -4.101 1.00 51.14 H new ATOM 0 HB2 LYS A 14 19.403 -3.414 -5.793 1.00 62.33 H new ATOM 0 HB3 LYS A 14 18.021 -2.552 -6.440 1.00 62.33 H new ATOM 0 HG2 LYS A 14 19.085 -0.394 -5.695 1.00 44.41 H new ATOM 0 HG3 LYS A 14 20.498 -1.305 -5.199 1.00 44.41 H new ATOM 0 HD2 LYS A 14 19.498 -1.751 -7.991 1.00 60.34 H new ATOM 0 HD3 LYS A 14 20.257 -0.208 -7.653 1.00 60.34 H new ATOM 0 HE2 LYS A 14 21.932 -2.135 -6.432 1.00 14.15 H new ATOM 0 HE3 LYS A 14 21.479 -2.836 -7.973 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 23.467 -1.491 -8.173 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 22.209 -0.803 -9.081 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 22.648 -0.124 -7.588 1.00 25.52 H new ATOM 243 N GLY A 15 18.926 -1.094 -2.522 1.00 20.24 N ATOM 244 CA GLY A 15 19.837 -0.675 -1.473 1.00 62.31 C ATOM 245 C GLY A 15 19.492 -1.286 -0.129 1.00 61.43 C ATOM 246 O GLY A 15 20.373 -1.757 0.590 1.00 13.30 O ATOM 0 H GLY A 15 18.127 -0.477 -2.667 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.854 -0.955 -1.746 1.00 62.31 H new ATOM 0 HA3 GLY A 15 19.817 0.412 -1.391 1.00 62.31 H new ATOM 250 N GLY A 16 18.208 -1.274 0.214 1.00 32.43 N ATOM 251 CA GLY A 16 17.773 -1.832 1.480 1.00 50.35 C ATOM 252 C GLY A 16 17.309 -3.269 1.353 1.00 62.11 C ATOM 253 O GLY A 16 16.110 -3.542 1.321 1.00 73.03 O ATOM 0 H GLY A 16 17.461 -0.887 -0.363 1.00 32.43 H new ATOM 0 HA2 GLY A 16 18.593 -1.780 2.197 1.00 50.35 H new ATOM 0 HA3 GLY A 16 16.961 -1.226 1.881 1.00 50.35 H new ATOM 258 N LYS B 1 18.032 4.634 5.650 1.00 31.34 N ATOM 259 CA LYS B 1 17.243 5.806 5.290 1.00 44.14 C ATOM 260 C LYS B 1 15.851 5.400 4.817 1.00 65.23 C ATOM 261 O LYS B 1 15.678 4.939 3.689 1.00 5.03 O ATOM 262 CB LYS B 1 17.951 6.607 4.197 1.00 44.12 C ATOM 263 CG LYS B 1 19.088 7.471 4.715 1.00 74.30 C ATOM 264 CD LYS B 1 20.336 7.323 3.858 1.00 52.42 C ATOM 265 CE LYS B 1 21.337 8.433 4.138 1.00 64.04 C ATOM 266 NZ LYS B 1 22.436 8.453 3.132 1.00 31.23 N ATOM 0 H1 LYS B 1 18.975 4.935 5.969 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.556 4.117 6.417 1.00 31.34 H new ATOM 0 H3 LYS B 1 18.129 4.013 4.822 1.00 31.34 H new ATOM 0 HA LYS B 1 17.138 6.429 6.178 1.00 44.14 H new ATOM 0 HB2 LYS B 1 18.342 5.918 3.449 1.00 44.12 H new ATOM 0 HB3 LYS B 1 17.222 7.243 3.695 1.00 44.12 H new ATOM 0 HG2 LYS B 1 18.776 8.515 4.728 1.00 74.30 H new ATOM 0 HG3 LYS B 1 19.317 7.194 5.744 1.00 74.30 H new ATOM 0 HD2 LYS B 1 20.800 6.356 4.052 1.00 52.42 H new ATOM 0 HD3 LYS B 1 20.059 7.338 2.804 1.00 52.42 H new ATOM 0 HE2 LYS B 1 20.824 9.395 4.135 1.00 64.04 H new ATOM 0 HE3 LYS B 1 21.758 8.300 5.134 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 23.098 9.223 3.356 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 22.942 7.545 3.152 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 22.036 8.606 2.184 1.00 31.23 H new ATOM 280 N TYR B 2 14.860 5.577 5.685 1.00 75.14 N ATOM 281 CA TYR B 2 13.483 5.228 5.356 1.00 71.03 C ATOM 282 C TYR B 2 12.571 6.446 5.470 1.00 30.14 C ATOM 283 O TYR B 2 11.843 6.779 4.536 1.00 43.21 O ATOM 284 CB TYR B 2 12.984 4.114 6.277 1.00 75.24 C ATOM 285 CG TYR B 2 13.827 3.929 7.518 1.00 1.33 C ATOM 286 CD1 TYR B 2 13.509 4.584 8.702 1.00 52.52 C ATOM 287 CD2 TYR B 2 14.942 3.101 7.507 1.00 53.11 C ATOM 288 CE1 TYR B 2 14.277 4.419 9.838 1.00 52.33 C ATOM 289 CE2 TYR B 2 15.717 2.929 8.639 1.00 53.34 C ATOM 290 CZ TYR B 2 15.379 3.590 9.802 1.00 54.44 C ATOM 291 OH TYR B 2 16.148 3.423 10.930 1.00 12.44 O ATOM 0 H TYR B 2 14.985 5.960 6.622 1.00 75.14 H new ATOM 0 HA TYR B 2 13.460 4.875 4.325 1.00 71.03 H new ATOM 0 HB2 TYR B 2 11.958 4.333 6.574 1.00 75.24 H new ATOM 0 HB3 TYR B 2 12.962 3.177 5.720 1.00 75.24 H new ATOM 0 HD1 TYR B 2 12.646 5.233 8.734 1.00 52.52 H new ATOM 0 HD2 TYR B 2 15.208 2.582 6.598 1.00 53.11 H new ATOM 0 HE1 TYR B 2 14.016 4.936 10.750 1.00 52.33 H new ATOM 0 HE2 TYR B 2 16.581 2.282 8.613 1.00 53.34 H new ATOM 0 HH TYR B 2 16.885 2.807 10.735 1.00 12.44 H new ATOM 301 N GLU B 3 12.617 7.105 6.624 1.00 15.12 N ATOM 302 CA GLU B 3 11.795 8.286 6.862 1.00 51.41 C ATOM 303 C GLU B 3 12.014 9.330 5.771 1.00 1.44 C ATOM 304 O GLU B 3 11.059 9.895 5.236 1.00 53.22 O ATOM 305 CB GLU B 3 12.112 8.889 8.231 1.00 2.21 C ATOM 306 CG GLU B 3 13.588 9.179 8.441 1.00 13.10 C ATOM 307 CD GLU B 3 14.044 8.892 9.859 1.00 31.14 C ATOM 308 OE1 GLU B 3 15.164 8.366 10.027 1.00 20.33 O ATOM 309 OE2 GLU B 3 13.280 9.191 10.800 1.00 74.41 O ATOM 0 H GLU B 3 13.214 6.841 7.408 1.00 15.12 H new ATOM 0 HA GLU B 3 10.749 7.979 6.842 1.00 51.41 H new ATOM 0 HB2 GLU B 3 11.548 9.814 8.351 1.00 2.21 H new ATOM 0 HB3 GLU B 3 11.771 8.205 9.008 1.00 2.21 H new ATOM 0 HG2 GLU B 3 14.175 8.578 7.746 1.00 13.10 H new ATOM 0 HG3 GLU B 3 13.786 10.224 8.204 1.00 13.10 H new ATOM 316 N ILE B 4 13.278 9.582 5.446 1.00 62.15 N ATOM 317 CA ILE B 4 13.623 10.556 4.419 1.00 62.13 C ATOM 318 C ILE B 4 13.289 10.031 3.027 1.00 24.44 C ATOM 319 O ILE B 4 13.460 10.730 2.028 1.00 45.51 O ATOM 320 CB ILE B 4 15.116 10.925 4.472 1.00 62.42 C ATOM 321 CG1 ILE B 4 15.970 9.758 3.971 1.00 73.21 C ATOM 322 CG2 ILE B 4 15.517 11.312 5.887 1.00 5.44 C ATOM 323 CD1 ILE B 4 16.380 9.887 2.522 1.00 14.42 C ATOM 0 H ILE B 4 14.080 9.125 5.880 1.00 62.15 H new ATOM 0 HA ILE B 4 13.030 11.448 4.619 1.00 62.13 H new ATOM 0 HB ILE B 4 15.286 11.782 3.820 1.00 62.42 H new ATOM 0 HG12 ILE B 4 16.865 9.683 4.588 1.00 73.21 H new ATOM 0 HG13 ILE B 4 15.414 8.830 4.101 1.00 73.21 H new ATOM 0 HG21 ILE B 4 16.576 11.570 5.907 1.00 5.44 H new ATOM 0 HG22 ILE B 4 14.928 12.170 6.210 1.00 5.44 H new ATOM 0 HG23 ILE B 4 15.335 10.473 6.559 1.00 5.44 H new ATOM 0 HD11 ILE B 4 16.983 9.025 2.236 1.00 14.42 H new ATOM 0 HD12 ILE B 4 15.490 9.931 1.895 1.00 14.42 H new ATOM 0 HD13 ILE B 4 16.964 10.798 2.389 1.00 14.42 H new ATOM 335 N THR B 5 12.808 8.793 2.968 1.00 4.24 N ATOM 336 CA THR B 5 12.449 8.173 1.699 1.00 23.03 C ATOM 337 C THR B 5 10.936 8.141 1.511 1.00 44.35 C ATOM 338 O THR B 5 10.442 8.007 0.391 1.00 1.32 O ATOM 339 CB THR B 5 12.997 6.736 1.600 1.00 35.34 C ATOM 340 OG1 THR B 5 14.008 6.529 2.593 1.00 65.03 O ATOM 341 CG2 THR B 5 13.574 6.472 0.218 1.00 21.53 C ATOM 0 H THR B 5 12.658 8.200 3.784 1.00 4.24 H new ATOM 0 HA THR B 5 12.898 8.780 0.913 1.00 23.03 H new ATOM 0 HB THR B 5 12.173 6.043 1.771 1.00 35.34 H new ATOM 0 HG1 THR B 5 14.367 5.621 2.510 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.955 5.452 0.172 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.795 6.603 -0.533 1.00 21.53 H new ATOM 0 HG23 THR B 5 14.387 7.172 0.023 1.00 21.53 H new ATOM 349 N THR B 6 10.205 8.265 2.614 1.00 63.53 N ATOM 350 CA THR B 6 8.748 8.249 2.572 1.00 43.54 C ATOM 351 C THR B 6 8.169 9.561 3.086 1.00 22.11 C ATOM 352 O THR B 6 6.958 9.778 3.037 1.00 50.31 O ATOM 353 CB THR B 6 8.173 7.087 3.403 1.00 64.24 C ATOM 354 OG1 THR B 6 6.793 7.329 3.696 1.00 44.33 O ATOM 355 CG2 THR B 6 8.950 6.914 4.700 1.00 74.41 C ATOM 0 H THR B 6 10.598 8.378 3.548 1.00 63.53 H new ATOM 0 HA THR B 6 8.464 8.113 1.528 1.00 43.54 H new ATOM 0 HB THR B 6 8.264 6.172 2.818 1.00 64.24 H new ATOM 0 HG1 THR B 6 6.232 6.795 3.095 1.00 44.33 H new ATOM 0 HG21 THR B 6 8.526 6.088 5.271 1.00 74.41 H new ATOM 0 HG22 THR B 6 9.994 6.700 4.473 1.00 74.41 H new ATOM 0 HG23 THR B 6 8.887 7.830 5.287 1.00 74.41 H new ATOM 363 N ILE B 7 9.041 10.435 3.578 1.00 34.42 N ATOM 364 CA ILE B 7 8.615 11.727 4.100 1.00 4.31 C ATOM 365 C ILE B 7 9.163 12.870 3.252 1.00 21.24 C ATOM 366 O ILE B 7 8.743 14.019 3.393 1.00 21.14 O ATOM 367 CB ILE B 7 9.068 11.923 5.559 1.00 44.31 C ATOM 368 CG1 ILE B 7 8.582 10.761 6.427 1.00 24.42 C ATOM 369 CG2 ILE B 7 8.553 13.247 6.101 1.00 73.41 C ATOM 370 CD1 ILE B 7 9.109 10.802 7.844 1.00 40.12 C ATOM 0 H ILE B 7 10.047 10.271 3.626 1.00 34.42 H new ATOM 0 HA ILE B 7 7.526 11.738 4.062 1.00 4.31 H new ATOM 0 HB ILE B 7 10.158 11.942 5.586 1.00 44.31 H new ATOM 0 HG12 ILE B 7 7.492 10.769 6.453 1.00 24.42 H new ATOM 0 HG13 ILE B 7 8.883 9.822 5.963 1.00 24.42 H new ATOM 0 HG21 ILE B 7 8.882 13.370 7.133 1.00 73.41 H new ATOM 0 HG22 ILE B 7 8.944 14.065 5.495 1.00 73.41 H new ATOM 0 HG23 ILE B 7 7.464 13.256 6.064 1.00 73.41 H new ATOM 0 HD11 ILE B 7 8.723 9.948 8.401 1.00 40.12 H new ATOM 0 HD12 ILE B 7 10.198 10.763 7.828 1.00 40.12 H new ATOM 0 HD13 ILE B 7 8.786 11.725 8.326 1.00 40.12 H new ATOM 382 N HIS B 8 10.104 12.547 2.369 1.00 32.25 N ATOM 383 CA HIS B 8 10.708 13.546 1.496 1.00 74.41 C ATOM 384 C HIS B 8 10.557 13.150 0.031 1.00 43.21 C ATOM 385 O HIS B 8 10.983 13.876 -0.866 1.00 13.54 O ATOM 386 CB HIS B 8 12.187 13.726 1.838 1.00 44.20 C ATOM 387 CG HIS B 8 12.517 15.084 2.377 1.00 64.53 C ATOM 388 ND1 HIS B 8 13.467 15.296 3.352 1.00 70.32 N ATOM 389 CD2 HIS B 8 12.017 16.304 2.069 1.00 63.12 C ATOM 390 CE1 HIS B 8 13.537 16.587 3.623 1.00 33.42 C ATOM 391 NE2 HIS B 8 12.667 17.221 2.858 1.00 62.24 N ATOM 0 H HIS B 8 10.464 11.601 2.240 1.00 32.25 H new ATOM 0 HA HIS B 8 10.189 14.491 1.654 1.00 74.41 H new ATOM 0 HB2 HIS B 8 12.476 12.973 2.571 1.00 44.20 H new ATOM 0 HB3 HIS B 8 12.783 13.545 0.943 1.00 44.20 H new ATOM 0 HD2 HIS B 8 11.250 16.516 1.339 1.00 63.12 H new ATOM 0 HE1 HIS B 8 14.194 17.046 4.347 1.00 33.42 H new ATOM 0 HE2 HIS B 8 12.504 18.228 2.854 1.00 62.24 H new ATOM 399 N ASN B 9 9.950 11.991 -0.205 1.00 60.42 N ATOM 400 CA ASN B 9 9.745 11.497 -1.561 1.00 0.42 C ATOM 401 C ASN B 9 8.461 12.066 -2.159 1.00 22.32 C ATOM 402 O ASN B 9 8.493 12.771 -3.169 1.00 75.41 O ATOM 403 CB ASN B 9 9.688 9.968 -1.567 1.00 60.52 C ATOM 404 CG ASN B 9 9.077 9.416 -2.840 1.00 42.41 C ATOM 405 OD1 ASN B 9 8.038 8.758 -2.808 1.00 11.41 O ATOM 406 ND2 ASN B 9 9.723 9.682 -3.969 1.00 30.03 N ATOM 0 H ASN B 9 9.592 11.377 0.526 1.00 60.42 H new ATOM 0 HA ASN B 9 10.587 11.825 -2.171 1.00 0.42 H new ATOM 0 HB2 ASN B 9 10.696 9.569 -1.449 1.00 60.52 H new ATOM 0 HB3 ASN B 9 9.107 9.626 -0.711 1.00 60.52 H new ATOM 0 HD21 ASN B 9 9.361 9.336 -4.858 1.00 30.03 H new ATOM 0 HD22 ASN B 9 10.582 10.232 -3.948 1.00 30.03 H new ATOM 413 N LEU B 10 7.333 11.756 -1.529 1.00 12.12 N ATOM 414 CA LEU B 10 6.039 12.237 -1.998 1.00 31.05 C ATOM 415 C LEU B 10 5.311 13.003 -0.898 1.00 32.23 C ATOM 416 O LEU B 10 4.219 13.529 -1.111 1.00 13.21 O ATOM 417 CB LEU B 10 5.179 11.065 -2.474 1.00 41.42 C ATOM 418 CG LEU B 10 4.446 10.284 -1.382 1.00 74.24 C ATOM 419 CD1 LEU B 10 2.958 10.597 -1.408 1.00 22.24 C ATOM 420 CD2 LEU B 10 4.681 8.789 -1.547 1.00 43.22 C ATOM 0 H LEU B 10 7.289 11.174 -0.693 1.00 12.12 H new ATOM 0 HA LEU B 10 6.213 12.915 -2.833 1.00 31.05 H new ATOM 0 HB2 LEU B 10 4.440 11.445 -3.179 1.00 41.42 H new ATOM 0 HB3 LEU B 10 5.816 10.372 -3.023 1.00 41.42 H new ATOM 0 HG LEU B 10 4.844 10.590 -0.414 1.00 74.24 H new ATOM 0 HD11 LEU B 10 2.454 10.032 -0.624 1.00 22.24 H new ATOM 0 HD12 LEU B 10 2.808 11.664 -1.241 1.00 22.24 H new ATOM 0 HD13 LEU B 10 2.545 10.320 -2.378 1.00 22.24 H new ATOM 0 HD21 LEU B 10 4.152 8.249 -0.762 1.00 43.22 H new ATOM 0 HD22 LEU B 10 4.311 8.468 -2.521 1.00 43.22 H new ATOM 0 HD23 LEU B 10 5.748 8.579 -1.477 1.00 43.22 H new ATOM 432 N PHE B 11 5.924 13.062 0.279 1.00 40.31 N ATOM 433 CA PHE B 11 5.336 13.764 1.414 1.00 11.11 C ATOM 434 C PHE B 11 5.584 15.267 1.311 1.00 24.41 C ATOM 435 O PHE B 11 5.149 16.038 2.167 1.00 61.42 O ATOM 436 CB PHE B 11 5.912 13.230 2.727 1.00 34.23 C ATOM 437 CG PHE B 11 5.024 12.228 3.408 1.00 65.12 C ATOM 438 CD1 PHE B 11 5.033 12.099 4.787 1.00 12.41 C ATOM 439 CD2 PHE B 11 4.179 11.416 2.669 1.00 35.22 C ATOM 440 CE1 PHE B 11 4.217 11.179 5.417 1.00 72.21 C ATOM 441 CE2 PHE B 11 3.359 10.494 3.293 1.00 61.44 C ATOM 442 CZ PHE B 11 3.380 10.375 4.669 1.00 50.12 C ATOM 0 H PHE B 11 6.828 12.632 0.472 1.00 40.31 H new ATOM 0 HA PHE B 11 4.260 13.588 1.400 1.00 11.11 H new ATOM 0 HB2 PHE B 11 6.880 12.770 2.529 1.00 34.23 H new ATOM 0 HB3 PHE B 11 6.089 14.066 3.404 1.00 34.23 H new ATOM 0 HD1 PHE B 11 5.686 12.725 5.377 1.00 12.41 H new ATOM 0 HD2 PHE B 11 4.161 11.504 1.593 1.00 35.22 H new ATOM 0 HE1 PHE B 11 4.234 11.089 6.493 1.00 72.21 H new ATOM 0 HE2 PHE B 11 2.703 9.868 2.706 1.00 61.44 H new ATOM 0 HZ PHE B 11 2.743 9.654 5.159 1.00 50.12 H new ATOM 452 N ARG B 12 6.285 15.673 0.259 1.00 1.31 N ATOM 453 CA ARG B 12 6.592 17.082 0.044 1.00 12.33 C ATOM 454 C ARG B 12 5.325 17.875 -0.262 1.00 13.44 C ATOM 455 O ARG B 12 5.336 19.106 -0.273 1.00 72.44 O ATOM 456 CB ARG B 12 7.594 17.240 -1.101 1.00 53.25 C ATOM 457 CG ARG B 12 8.808 16.333 -0.977 1.00 31.52 C ATOM 458 CD ARG B 12 10.104 17.115 -1.116 1.00 15.12 C ATOM 459 NE ARG B 12 10.402 17.439 -2.508 1.00 35.11 N ATOM 460 CZ ARG B 12 11.486 18.102 -2.894 1.00 0.10 C ATOM 461 NH1 ARG B 12 12.373 18.509 -1.995 1.00 63.31 N ATOM 462 NH2 ARG B 12 11.687 18.359 -4.180 1.00 51.11 N ATOM 0 H ARG B 12 6.651 15.047 -0.458 1.00 1.31 H new ATOM 0 HA ARG B 12 7.033 17.474 0.960 1.00 12.33 H new ATOM 0 HB2 ARG B 12 7.090 17.032 -2.045 1.00 53.25 H new ATOM 0 HB3 ARG B 12 7.928 18.277 -1.140 1.00 53.25 H new ATOM 0 HG2 ARG B 12 8.789 15.827 -0.012 1.00 31.52 H new ATOM 0 HG3 ARG B 12 8.765 15.559 -1.743 1.00 31.52 H new ATOM 0 HD2 ARG B 12 10.036 18.036 -0.536 1.00 15.12 H new ATOM 0 HD3 ARG B 12 10.925 16.534 -0.696 1.00 15.12 H new ATOM 0 HE ARG B 12 9.740 17.139 -3.224 1.00 35.11 H new ATOM 0 HH11 ARG B 12 12.223 18.313 -1.005 1.00 63.31 H new ATOM 0 HH12 ARG B 12 13.205 19.018 -2.294 1.00 63.31 H new ATOM 0 HH21 ARG B 12 11.008 18.047 -4.875 1.00 51.11 H new ATOM 0 HH22 ARG B 12 12.520 18.868 -4.474 1.00 51.11 H new ATOM 476 N LYS B 13 4.233 17.161 -0.513 1.00 11.54 N ATOM 477 CA LYS B 13 2.957 17.796 -0.820 1.00 32.10 C ATOM 478 C LYS B 13 1.961 17.590 0.317 1.00 13.04 C ATOM 479 O LYS B 13 1.687 18.509 1.090 1.00 24.23 O ATOM 480 CB LYS B 13 2.384 17.233 -2.123 1.00 12.11 C ATOM 481 CG LYS B 13 2.638 18.117 -3.331 1.00 23.41 C ATOM 482 CD LYS B 13 3.804 17.607 -4.160 1.00 13.50 C ATOM 483 CE LYS B 13 5.084 18.368 -3.851 1.00 25.31 C ATOM 484 NZ LYS B 13 5.438 19.320 -4.941 1.00 72.55 N ATOM 0 H LYS B 13 4.206 16.141 -0.510 1.00 11.54 H new ATOM 0 HA LYS B 13 3.130 18.866 -0.939 1.00 32.10 H new ATOM 0 HB2 LYS B 13 2.817 16.250 -2.306 1.00 12.11 H new ATOM 0 HB3 LYS B 13 1.310 17.091 -2.006 1.00 12.11 H new ATOM 0 HG2 LYS B 13 1.741 18.157 -3.949 1.00 23.41 H new ATOM 0 HG3 LYS B 13 2.843 19.135 -3.001 1.00 23.41 H new ATOM 0 HD2 LYS B 13 3.954 16.545 -3.964 1.00 13.50 H new ATOM 0 HD3 LYS B 13 3.568 17.705 -5.220 1.00 13.50 H new ATOM 0 HE2 LYS B 13 4.965 18.914 -2.915 1.00 25.31 H new ATOM 0 HE3 LYS B 13 5.901 17.661 -3.706 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 6.316 19.820 -4.694 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 5.576 18.796 -5.829 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 4.669 20.010 -5.063 1.00 72.55 H new ATOM 498 N LEU B 14 1.420 16.380 0.412 1.00 52.22 N ATOM 499 CA LEU B 14 0.455 16.054 1.456 1.00 14.12 C ATOM 500 C LEU B 14 0.957 14.902 2.322 1.00 60.32 C ATOM 501 O LEU B 14 1.207 13.802 1.828 1.00 12.42 O ATOM 502 CB LEU B 14 -0.894 15.689 0.834 1.00 51.34 C ATOM 503 CG LEU B 14 -1.890 16.837 0.669 1.00 62.44 C ATOM 504 CD1 LEU B 14 -1.726 17.494 -0.693 1.00 62.31 C ATOM 505 CD2 LEU B 14 -3.315 16.338 0.854 1.00 63.30 C ATOM 0 H LEU B 14 1.633 15.609 -0.221 1.00 52.22 H new ATOM 0 HA LEU B 14 0.331 16.933 2.089 1.00 14.12 H new ATOM 0 HB2 LEU B 14 -0.712 15.249 -0.146 1.00 51.34 H new ATOM 0 HB3 LEU B 14 -1.358 14.918 1.449 1.00 51.34 H new ATOM 0 HG LEU B 14 -1.685 17.583 1.437 1.00 62.44 H new ATOM 0 HD11 LEU B 14 -2.443 18.309 -0.793 1.00 62.31 H new ATOM 0 HD12 LEU B 14 -0.714 17.888 -0.788 1.00 62.31 H new ATOM 0 HD13 LEU B 14 -1.903 16.757 -1.476 1.00 62.31 H new ATOM 0 HD21 LEU B 14 -4.010 17.169 0.733 1.00 63.30 H new ATOM 0 HD22 LEU B 14 -3.532 15.572 0.109 1.00 63.30 H new ATOM 0 HD23 LEU B 14 -3.426 15.915 1.852 1.00 63.30 H new ATOM 517 N THR B 15 1.101 15.162 3.618 1.00 35.20 N ATOM 518 CA THR B 15 1.572 14.148 4.552 1.00 71.31 C ATOM 519 C THR B 15 0.536 13.878 5.637 1.00 61.23 C ATOM 520 O THR B 15 0.076 14.798 6.313 1.00 50.15 O ATOM 521 CB THR B 15 2.897 14.568 5.216 1.00 0.12 C ATOM 522 OG1 THR B 15 3.199 13.689 6.305 1.00 43.52 O ATOM 523 CG2 THR B 15 2.820 16.000 5.720 1.00 64.34 C ATOM 0 H THR B 15 0.898 16.066 4.044 1.00 35.20 H new ATOM 0 HA THR B 15 1.736 13.238 3.975 1.00 71.31 H new ATOM 0 HB THR B 15 3.688 14.505 4.469 1.00 0.12 H new ATOM 0 HG1 THR B 15 3.647 12.887 5.964 1.00 43.52 H new ATOM 0 HG21 THR B 15 3.767 16.274 6.185 1.00 64.34 H new ATOM 0 HG22 THR B 15 2.619 16.670 4.884 1.00 64.34 H new ATOM 0 HG23 THR B 15 2.018 16.085 6.453 1.00 64.34 H new ATOM 531 N HIS B 16 0.174 12.609 5.801 1.00 53.20 N ATOM 532 CA HIS B 16 -0.807 12.218 6.807 1.00 70.54 C ATOM 533 C HIS B 16 -0.227 11.170 7.754 1.00 64.30 C ATOM 534 O HIS B 16 0.495 11.502 8.694 1.00 55.32 O ATOM 535 CB HIS B 16 -2.067 11.673 6.135 1.00 12.51 C ATOM 536 CG HIS B 16 -3.122 11.236 7.105 1.00 41.10 C ATOM 537 ND1 HIS B 16 -3.700 9.984 7.075 1.00 2.14 N ATOM 538 CD2 HIS B 16 -3.701 11.891 8.139 1.00 23.11 C ATOM 539 CE1 HIS B 16 -4.590 9.889 8.046 1.00 64.34 C ATOM 540 NE2 HIS B 16 -4.609 11.032 8.706 1.00 54.30 N ATOM 0 H HIS B 16 0.545 11.835 5.250 1.00 53.20 H new ATOM 0 HA HIS B 16 -1.067 13.103 7.388 1.00 70.54 H new ATOM 0 HB2 HIS B 16 -2.481 12.441 5.482 1.00 12.51 H new ATOM 0 HB3 HIS B 16 -1.795 10.828 5.502 1.00 12.51 H new ATOM 0 HD2 HIS B 16 -3.488 12.901 8.458 1.00 23.11 H new ATOM 0 HE1 HIS B 16 -5.199 9.024 8.263 1.00 64.34 H new ATOM 0 HE2 HIS B 16 -5.203 11.243 9.508 1.00 54.30 H new ATOM 548 N ARG B 17 -0.549 9.907 7.499 1.00 33.12 N ATOM 549 CA ARG B 17 -0.062 8.812 8.328 1.00 72.52 C ATOM 550 C ARG B 17 0.649 7.761 7.480 1.00 11.05 C ATOM 551 O ARG B 17 1.207 6.797 8.006 1.00 74.14 O ATOM 552 CB ARG B 17 -1.221 8.167 9.092 1.00 13.15 C ATOM 553 CG ARG B 17 -1.975 9.137 9.987 1.00 65.24 C ATOM 554 CD ARG B 17 -1.111 9.614 11.143 1.00 13.41 C ATOM 555 NE ARG B 17 -1.717 10.736 11.854 1.00 22.45 N ATOM 556 CZ ARG B 17 -2.723 10.606 12.712 1.00 70.41 C ATOM 557 NH1 ARG B 17 -3.232 9.407 12.965 1.00 51.12 N ATOM 558 NH2 ARG B 17 -3.222 11.675 13.319 1.00 73.41 N ATOM 0 H ARG B 17 -1.146 9.616 6.724 1.00 33.12 H new ATOM 0 HA ARG B 17 0.652 9.222 9.042 1.00 72.52 H new ATOM 0 HB2 ARG B 17 -1.917 7.729 8.377 1.00 13.15 H new ATOM 0 HB3 ARG B 17 -0.834 7.350 9.701 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -2.305 9.994 9.400 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -2.871 8.653 10.376 1.00 65.24 H new ATOM 0 HD2 ARG B 17 -0.949 8.790 11.838 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -0.132 9.910 10.766 1.00 13.41 H new ATOM 0 HE ARG B 17 -1.348 11.671 11.683 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -2.851 8.583 12.500 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -4.004 9.310 13.624 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -2.833 12.598 13.127 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -3.994 11.574 13.977 1.00 73.41 H new ATOM 572 N LEU B 18 0.624 7.954 6.167 1.00 24.12 N ATOM 573 CA LEU B 18 1.267 7.024 5.245 1.00 72.32 C ATOM 574 C LEU B 18 2.701 6.733 5.674 1.00 34.22 C ATOM 575 O LEU B 18 3.265 5.694 5.331 1.00 41.44 O ATOM 576 CB LEU B 18 1.253 7.592 3.824 1.00 60.54 C ATOM 577 CG LEU B 18 -0.125 7.784 3.191 1.00 31.05 C ATOM 578 CD1 LEU B 18 -0.006 8.524 1.868 1.00 23.11 C ATOM 579 CD2 LEU B 18 -0.814 6.442 2.994 1.00 3.40 C ATOM 0 H LEU B 18 0.166 8.746 5.716 1.00 24.12 H new ATOM 0 HA LEU B 18 0.706 6.089 5.262 1.00 72.32 H new ATOM 0 HB2 LEU B 18 1.763 8.555 3.834 1.00 60.54 H new ATOM 0 HB3 LEU B 18 1.836 6.930 3.184 1.00 60.54 H new ATOM 0 HG LEU B 18 -0.733 8.385 3.867 1.00 31.05 H new ATOM 0 HD11 LEU B 18 -0.997 8.651 1.432 1.00 23.11 H new ATOM 0 HD12 LEU B 18 0.445 9.502 2.037 1.00 23.11 H new ATOM 0 HD13 LEU B 18 0.620 7.950 1.185 1.00 23.11 H new ATOM 0 HD21 LEU B 18 -1.794 6.599 2.542 1.00 3.40 H new ATOM 0 HD22 LEU B 18 -0.209 5.815 2.339 1.00 3.40 H new ATOM 0 HD23 LEU B 18 -0.934 5.949 3.959 1.00 3.40 H new ATOM 591 N PHE B 19 3.285 7.657 6.431 1.00 11.44 N ATOM 592 CA PHE B 19 4.653 7.499 6.910 1.00 74.13 C ATOM 593 C PHE B 19 4.852 6.127 7.545 1.00 51.34 C ATOM 594 O PHE B 19 5.638 5.314 7.059 1.00 10.43 O ATOM 595 CB PHE B 19 4.992 8.596 7.922 1.00 65.41 C ATOM 596 CG PHE B 19 6.274 8.352 8.664 1.00 31.01 C ATOM 597 CD1 PHE B 19 7.371 7.807 8.018 1.00 15.02 C ATOM 598 CD2 PHE B 19 6.382 8.666 10.010 1.00 62.24 C ATOM 599 CE1 PHE B 19 8.554 7.581 8.698 1.00 51.10 C ATOM 600 CE2 PHE B 19 7.562 8.444 10.695 1.00 43.03 C ATOM 601 CZ PHE B 19 8.648 7.899 10.039 1.00 42.35 C ATOM 0 H PHE B 19 2.832 8.522 6.725 1.00 11.44 H new ATOM 0 HA PHE B 19 5.323 7.584 6.054 1.00 74.13 H new ATOM 0 HB2 PHE B 19 5.059 9.551 7.401 1.00 65.41 H new ATOM 0 HB3 PHE B 19 4.177 8.681 8.640 1.00 65.41 H new ATOM 0 HD1 PHE B 19 7.302 7.555 6.970 1.00 15.02 H new ATOM 0 HD2 PHE B 19 5.535 9.089 10.529 1.00 62.24 H new ATOM 0 HE1 PHE B 19 9.402 7.157 8.182 1.00 51.10 H new ATOM 0 HE2 PHE B 19 7.634 8.697 11.743 1.00 43.03 H new ATOM 0 HZ PHE B 19 9.570 7.722 10.574 1.00 42.35 H new ATOM 611 N ARG B 20 4.135 5.876 8.636 1.00 54.34 N ATOM 612 CA ARG B 20 4.234 4.603 9.340 1.00 72.41 C ATOM 613 C ARG B 20 3.020 3.725 9.048 1.00 44.41 C ATOM 614 O ARG B 20 3.122 2.498 9.019 1.00 12.14 O ATOM 615 CB ARG B 20 4.357 4.837 10.846 1.00 55.44 C ATOM 616 CG ARG B 20 5.739 5.301 11.279 1.00 51.22 C ATOM 617 CD ARG B 20 6.802 4.265 10.953 1.00 41.24 C ATOM 618 NE ARG B 20 8.091 4.596 11.555 1.00 63.53 N ATOM 619 CZ ARG B 20 9.242 4.053 11.173 1.00 71.21 C ATOM 620 NH1 ARG B 20 9.265 3.160 10.193 1.00 73.22 N ATOM 621 NH2 ARG B 20 10.374 4.406 11.769 1.00 23.14 N ATOM 0 H ARG B 20 3.479 6.538 9.051 1.00 54.34 H new ATOM 0 HA ARG B 20 5.127 4.089 8.985 1.00 72.41 H new ATOM 0 HB2 ARG B 20 3.621 5.581 11.151 1.00 55.44 H new ATOM 0 HB3 ARG B 20 4.112 3.913 11.370 1.00 55.44 H new ATOM 0 HG2 ARG B 20 5.981 6.241 10.782 1.00 51.22 H new ATOM 0 HG3 ARG B 20 5.738 5.498 12.351 1.00 51.22 H new ATOM 0 HD2 ARG B 20 6.476 3.287 11.308 1.00 41.24 H new ATOM 0 HD3 ARG B 20 6.915 4.190 9.872 1.00 41.24 H new ATOM 0 HE ARG B 20 8.109 5.282 12.310 1.00 63.53 H new ATOM 0 HH11 ARG B 20 8.398 2.888 9.730 1.00 73.22 H new ATOM 0 HH12 ARG B 20 10.150 2.745 9.902 1.00 73.22 H new ATOM 0 HH21 ARG B 20 10.361 5.095 12.521 1.00 23.14 H new ATOM 0 HH22 ARG B 20 11.257 3.988 11.475 1.00 23.14 H new ATOM 635 N ARG B 21 1.873 4.362 8.835 1.00 12.23 N ATOM 636 CA ARG B 21 0.640 3.640 8.549 1.00 40.31 C ATOM 637 C ARG B 21 0.743 2.895 7.220 1.00 42.14 C ATOM 638 O ARG B 21 -0.068 2.018 6.924 1.00 3.44 O ATOM 639 CB ARG B 21 -0.545 4.606 8.513 1.00 74.10 C ATOM 640 CG ARG B 21 -1.844 3.993 9.012 1.00 23.32 C ATOM 641 CD ARG B 21 -2.293 4.627 10.319 1.00 63.22 C ATOM 642 NE ARG B 21 -2.964 3.666 11.191 1.00 41.25 N ATOM 643 CZ ARG B 21 -3.766 4.016 12.191 1.00 73.42 C ATOM 644 NH1 ARG B 21 -3.995 5.297 12.444 1.00 54.24 N ATOM 645 NH2 ARG B 21 -4.341 3.085 12.940 1.00 0.24 N ATOM 0 H ARG B 21 1.772 5.377 8.855 1.00 12.23 H new ATOM 0 HA ARG B 21 0.482 2.911 9.344 1.00 40.31 H new ATOM 0 HB2 ARG B 21 -0.309 5.480 9.119 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -0.687 4.956 7.491 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -2.621 4.121 8.258 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -1.711 2.920 9.153 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -1.428 5.043 10.836 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -2.967 5.457 10.107 1.00 63.22 H new ATOM 0 HE ARG B 21 -2.808 2.672 11.023 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -3.555 6.017 11.870 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -4.611 5.563 13.212 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -4.168 2.098 12.749 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -4.956 3.356 13.707 1.00 0.24 H new ATOM 659 N ASN B 22 1.745 3.251 6.424 1.00 22.41 N ATOM 660 CA ASN B 22 1.954 2.618 5.127 1.00 23.41 C ATOM 661 C ASN B 22 3.355 2.021 5.032 1.00 13.42 C ATOM 662 O ASN B 22 3.517 0.815 4.843 1.00 71.43 O ATOM 663 CB ASN B 22 1.740 3.631 4.001 1.00 22.13 C ATOM 664 CG ASN B 22 1.214 2.985 2.734 1.00 1.03 C ATOM 665 OD1 ASN B 22 0.006 2.958 2.492 1.00 44.21 O ATOM 666 ND2 ASN B 22 2.119 2.459 1.917 1.00 72.24 N ATOM 0 H ASN B 22 2.426 3.975 6.654 1.00 22.41 H new ATOM 0 HA ASN B 22 1.228 1.812 5.023 1.00 23.41 H new ATOM 0 HB2 ASN B 22 1.039 4.397 4.333 1.00 22.13 H new ATOM 0 HB3 ASN B 22 2.682 4.134 3.785 1.00 22.13 H new ATOM 0 HD21 ASN B 22 1.824 2.010 1.050 1.00 72.24 H new ATOM 0 HD22 ASN B 22 3.109 2.504 2.157 1.00 72.24 H new ATOM 673 N PHE B 23 4.365 2.875 5.163 1.00 73.12 N ATOM 674 CA PHE B 23 5.753 2.434 5.092 1.00 73.21 C ATOM 675 C PHE B 23 6.272 2.043 6.473 1.00 1.43 C ATOM 676 O PHE B 23 7.475 1.885 6.674 1.00 25.35 O ATOM 677 CB PHE B 23 6.631 3.537 4.497 1.00 71.53 C ATOM 678 CG PHE B 23 6.332 3.829 3.055 1.00 4.15 C ATOM 679 CD1 PHE B 23 6.833 3.015 2.052 1.00 32.42 C ATOM 680 CD2 PHE B 23 5.552 4.918 2.702 1.00 11.01 C ATOM 681 CE1 PHE B 23 6.560 3.281 0.723 1.00 45.14 C ATOM 682 CE2 PHE B 23 5.274 5.188 1.375 1.00 72.35 C ATOM 683 CZ PHE B 23 5.781 4.370 0.385 1.00 14.53 C ATOM 0 H PHE B 23 4.248 3.876 5.319 1.00 73.12 H new ATOM 0 HA PHE B 23 5.797 1.557 4.446 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.499 4.449 5.079 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.678 3.248 4.591 1.00 71.53 H new ATOM 0 HD1 PHE B 23 7.444 2.163 2.311 1.00 32.42 H new ATOM 0 HD2 PHE B 23 5.157 5.563 3.472 1.00 11.01 H new ATOM 0 HE1 PHE B 23 6.955 2.638 -0.050 1.00 45.14 H new ATOM 0 HE2 PHE B 23 4.661 6.038 1.113 1.00 72.35 H new ATOM 0 HZ PHE B 23 5.569 4.582 -0.653 1.00 14.53 H new ATOM 693 N GLY B 24 5.353 1.890 7.422 1.00 71.12 N ATOM 694 CA GLY B 24 5.736 1.521 8.773 1.00 2.42 C ATOM 695 C GLY B 24 5.306 0.113 9.133 1.00 0.52 C ATOM 696 O GLY B 24 5.832 -0.484 10.072 1.00 62.30 O ATOM 0 H GLY B 24 4.351 2.015 7.280 1.00 71.12 H new ATOM 0 HA2 GLY B 24 6.818 1.605 8.876 1.00 2.42 H new ATOM 0 HA3 GLY B 24 5.293 2.224 9.478 1.00 2.42 H new ATOM 700 N TYR B 25 4.346 -0.421 8.385 1.00 62.22 N ATOM 701 CA TYR B 25 3.842 -1.766 8.632 1.00 34.34 C ATOM 702 C TYR B 25 4.782 -2.816 8.047 1.00 53.13 C ATOM 703 O TYR B 25 4.670 -4.005 8.348 1.00 62.24 O ATOM 704 CB TYR B 25 2.443 -1.927 8.035 1.00 4.13 C ATOM 705 CG TYR B 25 1.346 -1.999 9.074 1.00 41.54 C ATOM 706 CD1 TYR B 25 0.701 -0.849 9.512 1.00 52.05 C ATOM 707 CD2 TYR B 25 0.956 -3.216 9.619 1.00 33.10 C ATOM 708 CE1 TYR B 25 -0.301 -0.909 10.461 1.00 64.11 C ATOM 709 CE2 TYR B 25 -0.046 -3.286 10.567 1.00 51.24 C ATOM 710 CZ TYR B 25 -0.672 -2.130 10.984 1.00 50.13 C ATOM 711 OH TYR B 25 -1.669 -2.195 11.931 1.00 10.30 O ATOM 0 H TYR B 25 3.901 0.058 7.602 1.00 62.22 H new ATOM 0 HA TYR B 25 3.788 -1.914 9.711 1.00 34.34 H new ATOM 0 HB2 TYR B 25 2.244 -1.090 7.366 1.00 4.13 H new ATOM 0 HB3 TYR B 25 2.418 -2.832 7.429 1.00 4.13 H new ATOM 0 HD1 TYR B 25 0.988 0.109 9.103 1.00 52.05 H new ATOM 0 HD2 TYR B 25 1.445 -4.123 9.296 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -0.791 -0.005 10.791 1.00 64.11 H new ATOM 0 HE2 TYR B 25 -0.338 -4.241 10.979 1.00 51.24 H new ATOM 0 HH TYR B 25 -1.809 -3.128 12.195 1.00 10.30 H new ATOM 721 N THR B 26 5.709 -2.368 7.206 1.00 75.22 N ATOM 722 CA THR B 26 6.668 -3.267 6.576 1.00 54.11 C ATOM 723 C THR B 26 7.985 -3.290 7.344 1.00 53.22 C ATOM 724 O THR B 26 8.469 -4.353 7.736 1.00 2.30 O ATOM 725 CB THR B 26 6.944 -2.860 5.117 1.00 53.50 C ATOM 726 OG1 THR B 26 6.031 -3.529 4.241 1.00 21.50 O ATOM 727 CG2 THR B 26 8.375 -3.199 4.722 1.00 12.53 C ATOM 0 H THR B 26 5.816 -1.388 6.945 1.00 75.22 H new ATOM 0 HA THR B 26 6.225 -4.263 6.589 1.00 54.11 H new ATOM 0 HB THR B 26 6.806 -1.782 5.031 1.00 53.50 H new ATOM 0 HG1 THR B 26 6.212 -3.264 3.315 1.00 21.50 H new ATOM 0 HG21 THR B 26 8.547 -2.902 3.687 1.00 12.53 H new ATOM 0 HG22 THR B 26 9.068 -2.665 5.372 1.00 12.53 H new ATOM 0 HG23 THR B 26 8.536 -4.272 4.823 1.00 12.53 H new ATOM 735 N LEU B 27 8.562 -2.112 7.556 1.00 40.11 N ATOM 736 CA LEU B 27 9.825 -1.997 8.279 1.00 31.24 C ATOM 737 C LEU B 27 9.628 -2.271 9.766 1.00 71.11 C ATOM 738 O LEU B 27 10.575 -2.208 10.549 1.00 12.34 O ATOM 739 CB LEU B 27 10.423 -0.603 8.079 1.00 53.42 C ATOM 740 CG LEU B 27 11.916 -0.555 7.755 1.00 71.11 C ATOM 741 CD1 LEU B 27 12.409 0.884 7.722 1.00 23.20 C ATOM 742 CD2 LEU B 27 12.709 -1.369 8.767 1.00 15.32 C ATOM 0 H LEU B 27 8.176 -1.223 7.238 1.00 40.11 H new ATOM 0 HA LEU B 27 10.514 -2.742 7.880 1.00 31.24 H new ATOM 0 HB2 LEU B 27 9.880 -0.109 7.273 1.00 53.42 H new ATOM 0 HB3 LEU B 27 10.249 -0.021 8.984 1.00 53.42 H new ATOM 0 HG LEU B 27 12.068 -0.993 6.768 1.00 71.11 H new ATOM 0 HD11 LEU B 27 13.474 0.899 7.490 1.00 23.20 H new ATOM 0 HD12 LEU B 27 11.864 1.438 6.958 1.00 23.20 H new ATOM 0 HD13 LEU B 27 12.243 1.348 8.694 1.00 23.20 H new ATOM 0 HD21 LEU B 27 13.770 -1.323 8.520 1.00 15.32 H new ATOM 0 HD22 LEU B 27 12.551 -0.962 9.766 1.00 15.32 H new ATOM 0 HD23 LEU B 27 12.375 -2.406 8.741 1.00 15.32 H new ATOM 754 N ARG B 28 8.392 -2.578 10.147 1.00 42.12 N ATOM 755 CA ARG B 28 8.071 -2.864 11.541 1.00 5.14 C ATOM 756 C ARG B 28 8.957 -3.981 12.084 1.00 54.30 C ATOM 757 O ARG B 28 9.440 -3.910 13.214 1.00 33.45 O ATOM 758 CB ARG B 28 6.599 -3.252 11.678 1.00 53.45 C ATOM 759 CG ARG B 28 6.201 -3.643 13.091 1.00 15.04 C ATOM 760 CD ARG B 28 4.728 -4.013 13.174 1.00 65.53 C ATOM 761 NE ARG B 28 4.476 -5.035 14.186 1.00 32.02 N ATOM 762 CZ ARG B 28 4.675 -6.333 13.984 1.00 33.20 C ATOM 763 NH1 ARG B 28 5.127 -6.765 12.815 1.00 23.43 N ATOM 764 NH2 ARG B 28 4.422 -7.203 14.954 1.00 12.44 N ATOM 0 H ARG B 28 7.597 -2.635 9.511 1.00 42.12 H new ATOM 0 HA ARG B 28 8.256 -1.962 12.124 1.00 5.14 H new ATOM 0 HB2 ARG B 28 5.980 -2.416 11.354 1.00 53.45 H new ATOM 0 HB3 ARG B 28 6.387 -4.084 11.007 1.00 53.45 H new ATOM 0 HG2 ARG B 28 6.808 -4.486 13.421 1.00 15.04 H new ATOM 0 HG3 ARG B 28 6.408 -2.816 13.770 1.00 15.04 H new ATOM 0 HD2 ARG B 28 4.143 -3.123 13.405 1.00 65.53 H new ATOM 0 HD3 ARG B 28 4.390 -4.374 12.203 1.00 65.53 H new ATOM 0 HE ARG B 28 4.128 -4.736 15.097 1.00 32.02 H new ATOM 0 HH11 ARG B 28 5.323 -6.100 12.067 1.00 23.43 H new ATOM 0 HH12 ARG B 28 5.279 -7.762 12.664 1.00 23.43 H new ATOM 0 HH21 ARG B 28 4.075 -6.875 15.855 1.00 12.44 H new ATOM 0 HH22 ARG B 28 4.575 -8.199 14.798 1.00 12.44 H new