USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 HIS : no HE2:sc= -4.65! K(o=-7.3!,f=-4.3) USER MOD Set 1.2: A 28 HIS : no HD1:sc= -2.68! K(o=-7.3!,f=-4.3) USER MOD Single : A 5 SER OG : rot 170:sc= -0.156 USER MOD Single : A 6 TYR OH : rot 110:sc= 0.0662 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -49:sc= 0.79 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 15:sc= 0.44 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.327 -11.634 -12.566 1.00 0.00 C HETATM 2 O ACE A 0 -1.064 -11.435 -11.602 1.00 0.00 O HETATM 3 CH3 ACE A 0 -0.900 -11.908 -13.914 1.00 0.00 C HETATM 0 H1 ACE A 0 -0.563 -11.144 -14.615 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.568 -12.887 -14.258 1.00 0.00 H new HETATM 0 H3 ACE A 0 -1.988 -11.893 -13.857 1.00 0.00 H new ATOM 7 N TRP A 1 0.997 -11.626 -12.513 1.00 0.00 N ATOM 8 CA TRP A 1 1.693 -11.372 -11.262 1.00 0.00 C ATOM 9 C TRP A 1 1.404 -12.538 -10.315 1.00 0.00 C ATOM 10 O TRP A 1 0.325 -13.128 -10.362 1.00 0.00 O ATOM 11 CB TRP A 1 1.297 -10.015 -10.680 1.00 0.00 C ATOM 12 CG TRP A 1 1.730 -8.821 -11.534 1.00 0.00 C ATOM 13 CD1 TRP A 1 1.761 -8.730 -12.869 1.00 0.00 C ATOM 14 CD2 TRP A 1 2.197 -7.543 -11.049 1.00 0.00 C ATOM 15 NE1 TRP A 1 2.211 -7.491 -13.282 1.00 0.00 N ATOM 16 CE2 TRP A 1 2.485 -6.747 -12.139 1.00 0.00 C ATOM 17 CE3 TRP A 1 2.370 -7.075 -9.735 1.00 0.00 C ATOM 18 CZ2 TRP A 1 2.962 -5.436 -12.028 1.00 0.00 C ATOM 19 CZ3 TRP A 1 2.848 -5.762 -9.639 1.00 0.00 C ATOM 20 CH2 TRP A 1 3.142 -4.950 -10.728 1.00 0.00 C ATOM 0 H TRP A 1 1.606 -11.791 -13.315 1.00 0.00 H new ATOM 0 HA TRP A 1 2.769 -11.315 -11.424 1.00 0.00 H new ATOM 0 HB2 TRP A 1 0.214 -9.986 -10.556 1.00 0.00 H new ATOM 0 HB3 TRP A 1 1.734 -9.916 -9.687 1.00 0.00 H new ATOM 0 HD1 TRP A 1 1.471 -9.526 -13.539 1.00 0.00 H new ATOM 0 HE1 TRP A 1 2.322 -7.179 -14.247 1.00 0.00 H new ATOM 0 HE3 TRP A 1 2.152 -7.680 -8.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 3.179 -4.833 -12.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 2.998 -5.352 -8.651 1.00 0.00 H new ATOM 0 HH2 TRP A 1 3.509 -3.946 -10.571 1.00 0.00 H new ATOM 31 N PRO A 2 2.412 -12.938 -9.517 1.00 0.00 N ATOM 32 CA PRO A 2 2.293 -14.044 -8.545 1.00 0.00 C ATOM 33 C PRO A 2 1.372 -13.703 -7.358 1.00 0.00 C ATOM 34 O PRO A 2 1.354 -12.551 -6.930 1.00 0.00 O ATOM 35 CB PRO A 2 3.732 -14.313 -8.089 1.00 0.00 C ATOM 36 CG PRO A 2 4.413 -12.953 -8.218 1.00 0.00 C ATOM 37 CD PRO A 2 3.782 -12.378 -9.486 1.00 0.00 C ATOM 0 HA PRO A 2 1.828 -14.920 -8.997 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.765 -14.682 -7.064 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.216 -15.064 -8.713 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.224 -12.322 -7.350 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.495 -13.049 -8.312 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.763 -11.289 -9.459 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.346 -12.665 -10.373 1.00 0.00 H new ATOM 45 N PRO A 3 0.704 -14.702 -6.756 1.00 0.00 N ATOM 46 CA PRO A 3 -0.140 -14.510 -5.554 1.00 0.00 C ATOM 47 C PRO A 3 0.612 -14.095 -4.275 1.00 0.00 C ATOM 48 O PRO A 3 -0.020 -13.843 -3.251 1.00 0.00 O ATOM 49 CB PRO A 3 -0.870 -15.843 -5.377 1.00 0.00 C ATOM 50 CG PRO A 3 0.110 -16.860 -5.958 1.00 0.00 C ATOM 51 CD PRO A 3 0.703 -16.123 -7.160 1.00 0.00 C ATOM 0 HA PRO A 3 -0.811 -13.665 -5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.087 -16.047 -4.328 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.822 -15.854 -5.907 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.878 -17.137 -5.236 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.393 -17.779 -6.257 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.711 -16.473 -7.383 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.105 -16.281 -8.057 1.00 0.00 H new ATOM 59 N ARG A 4 1.947 -14.131 -4.325 1.00 0.00 N ATOM 60 CA ARG A 4 2.839 -13.702 -3.228 1.00 0.00 C ATOM 61 C ARG A 4 2.590 -12.225 -2.843 1.00 0.00 C ATOM 62 O ARG A 4 1.761 -11.541 -3.441 1.00 0.00 O ATOM 63 CB ARG A 4 4.292 -13.908 -3.683 1.00 0.00 C ATOM 64 CG ARG A 4 5.149 -14.412 -2.517 1.00 0.00 C ATOM 65 CD ARG A 4 6.639 -14.075 -2.646 1.00 0.00 C ATOM 66 NE ARG A 4 7.324 -14.800 -3.734 1.00 0.00 N ATOM 67 CZ ARG A 4 8.643 -15.007 -3.819 1.00 0.00 C ATOM 68 NH1 ARG A 4 9.482 -14.644 -2.857 1.00 0.00 N ATOM 69 NH2 ARG A 4 9.158 -15.638 -4.866 1.00 0.00 N ATOM 0 H ARG A 4 2.455 -14.465 -5.144 1.00 0.00 H new ATOM 0 HA ARG A 4 2.635 -14.299 -2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.325 -14.625 -4.504 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.698 -12.970 -4.062 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.769 -13.984 -1.589 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.037 -15.493 -2.438 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.746 -13.003 -2.813 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.136 -14.302 -1.703 1.00 0.00 H new ATOM 0 HE ARG A 4 6.743 -15.175 -4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.127 -14.190 -2.015 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.482 -14.819 -2.959 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.547 -15.969 -5.613 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.165 -15.792 -4.924 1.00 0.00 H new ATOM 83 N SER A 5 3.350 -11.736 -1.864 1.00 0.00 N ATOM 84 CA SER A 5 3.202 -10.372 -1.312 1.00 0.00 C ATOM 85 C SER A 5 3.230 -9.280 -2.392 1.00 0.00 C ATOM 86 O SER A 5 4.141 -9.211 -3.216 1.00 0.00 O ATOM 87 CB SER A 5 4.320 -10.107 -0.306 1.00 0.00 C ATOM 88 OG SER A 5 3.746 -9.474 0.836 1.00 0.00 O ATOM 0 H SER A 5 4.095 -12.273 -1.421 1.00 0.00 H new ATOM 0 HA SER A 5 2.224 -10.328 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.805 -11.041 -0.021 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.087 -9.472 -0.748 1.00 0.00 H new ATOM 0 HG SER A 5 4.408 -9.439 1.558 1.00 0.00 H new ATOM 94 N TYR A 6 2.233 -8.406 -2.304 1.00 0.00 N ATOM 95 CA TYR A 6 2.007 -7.319 -3.275 1.00 0.00 C ATOM 96 C TYR A 6 2.261 -5.924 -2.686 1.00 0.00 C ATOM 97 O TYR A 6 2.092 -5.690 -1.492 1.00 0.00 O ATOM 98 CB TYR A 6 0.576 -7.384 -3.816 1.00 0.00 C ATOM 99 CG TYR A 6 0.341 -8.442 -4.888 1.00 0.00 C ATOM 100 CD1 TYR A 6 0.564 -8.099 -6.214 1.00 0.00 C ATOM 101 CD2 TYR A 6 -0.290 -9.638 -4.571 1.00 0.00 C ATOM 102 CE1 TYR A 6 0.143 -8.944 -7.227 1.00 0.00 C ATOM 103 CE2 TYR A 6 -0.704 -10.492 -5.584 1.00 0.00 C ATOM 104 CZ TYR A 6 -0.493 -10.137 -6.913 1.00 0.00 C ATOM 105 OH TYR A 6 -0.990 -10.905 -7.915 1.00 0.00 O ATOM 0 H TYR A 6 1.546 -8.425 -1.551 1.00 0.00 H new ATOM 0 HA TYR A 6 2.727 -7.470 -4.080 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.103 -7.574 -2.984 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.314 -6.409 -4.226 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.066 -7.174 -6.456 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.458 -9.903 -3.538 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.309 -8.675 -8.260 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.187 -11.427 -5.342 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.452 -11.720 -8.001 1.00 0.00 H new ATOM 115 N THR A 7 2.584 -5.006 -3.587 1.00 0.00 N ATOM 116 CA THR A 7 2.976 -3.608 -3.291 1.00 0.00 C ATOM 117 C THR A 7 1.752 -2.678 -3.422 1.00 0.00 C ATOM 118 O THR A 7 0.878 -2.935 -4.248 1.00 0.00 O ATOM 119 CB THR A 7 4.065 -3.209 -4.304 1.00 0.00 C ATOM 120 OG1 THR A 7 5.025 -4.265 -4.419 1.00 0.00 O ATOM 121 CG2 THR A 7 4.803 -1.928 -3.913 1.00 0.00 C ATOM 0 H THR A 7 2.584 -5.209 -4.587 1.00 0.00 H new ATOM 0 HA THR A 7 3.355 -3.520 -2.273 1.00 0.00 H new ATOM 0 HB THR A 7 3.558 -3.028 -5.252 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.716 -4.010 -5.065 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.558 -1.699 -4.665 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.092 -1.104 -3.849 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.286 -2.067 -2.946 1.00 0.00 H new ATOM 129 N CYS A 8 1.772 -1.538 -2.721 1.00 0.00 N ATOM 130 CA CYS A 8 0.665 -0.597 -2.747 1.00 0.00 C ATOM 131 C CYS A 8 1.051 0.575 -3.650 1.00 0.00 C ATOM 132 O CYS A 8 0.184 1.247 -4.205 1.00 0.00 O ATOM 133 CB CYS A 8 0.283 -0.133 -1.341 1.00 0.00 C ATOM 134 SG CYS A 8 -1.531 -0.226 -1.121 1.00 0.00 S ATOM 0 H CYS A 8 2.551 -1.251 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.222 -1.087 -3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.780 -0.755 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.625 0.890 -1.181 1.00 0.00 H new ATOM 139 N SER A 9 2.343 0.684 -3.992 1.00 0.00 N ATOM 140 CA SER A 9 3.043 1.790 -4.700 1.00 0.00 C ATOM 141 C SER A 9 3.251 3.022 -3.809 1.00 0.00 C ATOM 142 O SER A 9 4.381 3.291 -3.410 1.00 0.00 O ATOM 143 CB SER A 9 2.474 2.191 -6.078 1.00 0.00 C ATOM 144 OG SER A 9 1.325 3.045 -6.005 1.00 0.00 O ATOM 0 H SER A 9 2.995 -0.066 -3.763 1.00 0.00 H new ATOM 0 HA SER A 9 4.014 1.349 -4.926 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.253 2.695 -6.649 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.209 1.288 -6.628 1.00 0.00 H new ATOM 0 HG SER A 9 0.674 2.664 -5.380 1.00 0.00 H new ATOM 150 N PHE A 10 2.147 3.478 -3.225 1.00 0.00 N ATOM 151 CA PHE A 10 2.104 4.620 -2.293 1.00 0.00 C ATOM 152 C PHE A 10 2.912 4.432 -0.997 1.00 0.00 C ATOM 153 O PHE A 10 3.424 5.425 -0.483 1.00 0.00 O ATOM 154 CB PHE A 10 0.648 4.834 -1.922 1.00 0.00 C ATOM 155 CG PHE A 10 0.020 6.197 -2.210 1.00 0.00 C ATOM 156 CD1 PHE A 10 0.371 7.316 -1.464 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.107 6.238 -3.023 1.00 0.00 C ATOM 158 CE1 PHE A 10 -0.396 8.474 -1.544 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.882 7.388 -3.092 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.523 8.512 -2.358 1.00 0.00 C ATOM 0 H PHE A 10 1.231 3.059 -3.385 1.00 0.00 H new ATOM 0 HA PHE A 10 2.559 5.469 -2.804 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.058 4.079 -2.442 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.545 4.639 -0.855 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.239 7.287 -0.822 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.381 5.370 -3.604 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.115 9.346 -0.972 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.763 7.409 -3.716 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.117 9.412 -2.419 1.00 0.00 H new ATOM 170 N CYS A 11 2.957 3.214 -0.435 1.00 0.00 N ATOM 171 CA CYS A 11 3.843 2.976 0.691 1.00 0.00 C ATOM 172 C CYS A 11 4.865 1.912 0.283 1.00 0.00 C ATOM 173 O CYS A 11 5.682 1.485 1.099 1.00 0.00 O ATOM 174 CB CYS A 11 3.067 2.568 1.946 1.00 0.00 C ATOM 175 SG CYS A 11 1.872 1.244 1.540 1.00 0.00 S ATOM 0 H CYS A 11 2.407 2.410 -0.736 1.00 0.00 H new ATOM 0 HA CYS A 11 4.363 3.899 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.758 2.222 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.541 3.431 2.355 1.00 0.00 H new ATOM 180 N LYS A 12 4.991 1.602 -1.010 1.00 0.00 N ATOM 181 CA LYS A 12 5.776 0.447 -1.520 1.00 0.00 C ATOM 182 C LYS A 12 5.914 -0.811 -0.619 1.00 0.00 C ATOM 183 O LYS A 12 6.707 -1.712 -0.894 1.00 0.00 O ATOM 184 CB LYS A 12 7.133 0.905 -2.097 1.00 0.00 C ATOM 185 CG LYS A 12 8.159 1.563 -1.159 1.00 0.00 C ATOM 186 CD LYS A 12 7.887 3.045 -0.874 1.00 0.00 C ATOM 187 CE LYS A 12 9.081 3.696 -0.170 1.00 0.00 C ATOM 188 NZ LYS A 12 8.793 5.086 0.215 1.00 0.00 N ATOM 0 H LYS A 12 4.549 2.146 -1.751 1.00 0.00 H new ATOM 0 HA LYS A 12 5.138 0.064 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.610 0.034 -2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.927 1.608 -2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.173 1.019 -0.215 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.152 1.465 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.682 3.567 -1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.997 3.142 -0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.339 3.119 0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.949 3.673 -0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.624 5.494 0.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.571 5.643 -0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.980 5.105 0.864 1.00 0.00 H new ATOM 202 N ARG A 13 4.950 -0.967 0.289 1.00 0.00 N ATOM 203 CA ARG A 13 4.890 -2.059 1.271 1.00 0.00 C ATOM 204 C ARG A 13 4.233 -3.306 0.686 1.00 0.00 C ATOM 205 O ARG A 13 3.381 -3.238 -0.202 1.00 0.00 O ATOM 206 CB ARG A 13 4.178 -1.592 2.549 1.00 0.00 C ATOM 207 CG ARG A 13 5.204 -1.150 3.600 1.00 0.00 C ATOM 208 CD ARG A 13 4.661 -0.145 4.627 1.00 0.00 C ATOM 209 NE ARG A 13 3.700 -0.700 5.602 1.00 0.00 N ATOM 210 CZ ARG A 13 2.384 -0.467 5.626 1.00 0.00 C ATOM 211 NH1 ARG A 13 1.767 0.136 4.620 1.00 0.00 N ATOM 212 NH2 ARG A 13 1.640 -0.908 6.630 1.00 0.00 N ATOM 0 H ARG A 13 4.165 -0.320 0.367 1.00 0.00 H new ATOM 0 HA ARG A 13 5.912 -2.334 1.533 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.506 -0.766 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.564 -2.400 2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.569 -2.031 4.128 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.060 -0.706 3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.502 0.283 5.173 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.179 0.673 4.091 1.00 0.00 H new ATOM 0 HE ARG A 13 4.075 -1.317 6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.298 0.435 3.802 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.761 0.302 4.664 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.071 -1.430 7.393 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.637 -0.725 6.640 1.00 0.00 H new ATOM 226 N GLU A 14 4.843 -4.407 1.092 1.00 0.00 N ATOM 227 CA GLU A 14 4.451 -5.770 0.707 1.00 0.00 C ATOM 228 C GLU A 14 3.405 -6.333 1.674 1.00 0.00 C ATOM 229 O GLU A 14 3.599 -6.375 2.888 1.00 0.00 O ATOM 230 CB GLU A 14 5.700 -6.649 0.658 1.00 0.00 C ATOM 231 CG GLU A 14 6.543 -6.336 -0.580 1.00 0.00 C ATOM 232 CD GLU A 14 7.935 -6.959 -0.464 1.00 0.00 C ATOM 233 OE1 GLU A 14 8.047 -8.169 -0.757 1.00 0.00 O ATOM 234 OE2 GLU A 14 8.858 -6.200 -0.098 1.00 0.00 O ATOM 0 H GLU A 14 5.649 -4.386 1.717 1.00 0.00 H new ATOM 0 HA GLU A 14 3.991 -5.752 -0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.296 -6.491 1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.410 -7.700 0.648 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.043 -6.716 -1.471 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.632 -5.256 -0.701 1.00 0.00 H new ATOM 241 N PHE A 15 2.238 -6.568 1.094 1.00 0.00 N ATOM 242 CA PHE A 15 1.075 -7.130 1.798 1.00 0.00 C ATOM 243 C PHE A 15 0.806 -8.551 1.309 1.00 0.00 C ATOM 244 O PHE A 15 0.672 -8.825 0.114 1.00 0.00 O ATOM 245 CB PHE A 15 -0.188 -6.309 1.523 1.00 0.00 C ATOM 246 CG PHE A 15 -0.075 -4.832 1.899 1.00 0.00 C ATOM 247 CD1 PHE A 15 0.603 -3.943 1.071 1.00 0.00 C ATOM 248 CD2 PHE A 15 -0.611 -4.396 3.101 1.00 0.00 C ATOM 249 CE1 PHE A 15 0.764 -2.621 1.455 1.00 0.00 C ATOM 250 CE2 PHE A 15 -0.448 -3.073 3.486 1.00 0.00 C ATOM 251 CZ PHE A 15 0.240 -2.190 2.663 1.00 0.00 C ATOM 0 H PHE A 15 2.061 -6.374 0.108 1.00 0.00 H new ATOM 0 HA PHE A 15 1.304 -7.116 2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.432 -6.384 0.463 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.020 -6.749 2.073 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.004 -4.283 0.128 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.153 -5.083 3.734 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.295 -1.931 0.816 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.856 -2.730 4.425 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.367 -1.161 2.967 1.00 0.00 H new ATOM 261 N ARG A 16 0.609 -9.416 2.295 1.00 0.00 N ATOM 262 CA ARG A 16 0.214 -10.824 2.102 1.00 0.00 C ATOM 263 C ARG A 16 -1.324 -10.907 1.972 1.00 0.00 C ATOM 264 O ARG A 16 -2.024 -11.577 2.732 1.00 0.00 O ATOM 265 CB ARG A 16 0.757 -11.557 3.334 1.00 0.00 C ATOM 266 CG ARG A 16 1.388 -12.916 3.033 1.00 0.00 C ATOM 267 CD ARG A 16 0.364 -14.020 2.749 1.00 0.00 C ATOM 268 NE ARG A 16 0.807 -15.260 3.415 1.00 0.00 N ATOM 269 CZ ARG A 16 1.864 -16.022 3.112 1.00 0.00 C ATOM 270 NH1 ARG A 16 2.559 -15.867 1.992 1.00 0.00 N ATOM 271 NH2 ARG A 16 2.172 -17.046 3.892 1.00 0.00 N ATOM 0 H ARG A 16 0.719 -9.163 3.277 1.00 0.00 H new ATOM 0 HA ARG A 16 0.612 -11.276 1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.500 -10.925 3.820 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.056 -11.697 4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.050 -12.817 2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.007 -13.215 3.879 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.620 -13.726 3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.270 -14.181 1.675 1.00 0.00 H new ATOM 0 HE ARG A 16 0.239 -15.574 4.202 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.293 -15.144 1.323 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.359 -16.470 1.800 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.605 -17.248 4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.976 -17.633 3.669 1.00 0.00 H new ATOM 285 N SER A 17 -1.849 -10.041 1.108 1.00 0.00 N ATOM 286 CA SER A 17 -3.295 -9.772 0.968 1.00 0.00 C ATOM 287 C SER A 17 -3.656 -9.220 -0.413 1.00 0.00 C ATOM 288 O SER A 17 -2.807 -8.699 -1.130 1.00 0.00 O ATOM 289 CB SER A 17 -3.743 -8.757 2.024 1.00 0.00 C ATOM 290 OG SER A 17 -3.783 -9.386 3.306 1.00 0.00 O ATOM 0 H SER A 17 -1.277 -9.490 0.468 1.00 0.00 H new ATOM 0 HA SER A 17 -3.806 -10.726 1.102 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.056 -7.911 2.044 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.727 -8.363 1.770 1.00 0.00 H new ATOM 0 HG SER A 17 -3.296 -10.236 3.269 1.00 0.00 H new ATOM 296 N ALA A 18 -4.935 -9.380 -0.745 1.00 0.00 N ATOM 297 CA ALA A 18 -5.520 -8.875 -2.004 1.00 0.00 C ATOM 298 C ALA A 18 -6.590 -7.802 -1.738 1.00 0.00 C ATOM 299 O ALA A 18 -6.302 -6.613 -1.861 1.00 0.00 O ATOM 300 CB ALA A 18 -6.054 -10.044 -2.842 1.00 0.00 C ATOM 0 H ALA A 18 -5.606 -9.866 -0.150 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.738 -8.384 -2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.483 -9.662 -3.768 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.237 -10.727 -3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.821 -10.575 -2.279 1.00 0.00 H new ATOM 306 N GLN A 19 -7.730 -8.213 -1.175 1.00 0.00 N ATOM 307 CA GLN A 19 -8.841 -7.309 -0.806 1.00 0.00 C ATOM 308 C GLN A 19 -8.387 -6.222 0.190 1.00 0.00 C ATOM 309 O GLN A 19 -8.465 -5.033 -0.121 1.00 0.00 O ATOM 310 CB GLN A 19 -9.981 -8.144 -0.213 1.00 0.00 C ATOM 311 CG GLN A 19 -11.249 -7.316 0.018 1.00 0.00 C ATOM 312 CD GLN A 19 -11.920 -7.735 1.325 1.00 0.00 C ATOM 313 OE1 GLN A 19 -11.524 -7.335 2.409 1.00 0.00 O ATOM 314 NE2 GLN A 19 -12.878 -8.631 1.253 1.00 0.00 N ATOM 0 H GLN A 19 -7.917 -9.192 -0.957 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.186 -6.793 -1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.208 -8.973 -0.884 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.656 -8.579 0.732 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.999 -6.256 0.052 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.939 -7.454 -0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -13.202 -8.959 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.298 -8.999 2.107 1.00 0.00 H new ATOM 323 N ALA A 20 -7.768 -6.668 1.286 1.00 0.00 N ATOM 324 CA ALA A 20 -7.162 -5.784 2.300 1.00 0.00 C ATOM 325 C ALA A 20 -6.150 -4.774 1.731 1.00 0.00 C ATOM 326 O ALA A 20 -6.167 -3.628 2.158 1.00 0.00 O ATOM 327 CB ALA A 20 -6.513 -6.624 3.404 1.00 0.00 C ATOM 0 H ALA A 20 -7.669 -7.660 1.502 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.977 -5.187 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.068 -5.964 4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.270 -7.249 3.878 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.739 -7.258 2.971 1.00 0.00 H new ATOM 333 N LEU A 21 -5.455 -5.141 0.652 1.00 0.00 N ATOM 334 CA LEU A 21 -4.483 -4.269 -0.041 1.00 0.00 C ATOM 335 C LEU A 21 -5.173 -3.280 -0.996 1.00 0.00 C ATOM 336 O LEU A 21 -4.867 -2.091 -0.957 1.00 0.00 O ATOM 337 CB LEU A 21 -3.485 -5.138 -0.814 1.00 0.00 C ATOM 338 CG LEU A 21 -2.201 -4.421 -1.256 1.00 0.00 C ATOM 339 CD1 LEU A 21 -1.231 -5.507 -1.684 1.00 0.00 C ATOM 340 CD2 LEU A 21 -2.360 -3.492 -2.463 1.00 0.00 C ATOM 0 H LEU A 21 -5.547 -6.062 0.224 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.961 -3.679 0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.211 -5.990 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.983 -5.536 -1.698 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.879 -3.804 -0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.296 -5.052 -2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.037 -6.173 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.663 -6.077 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.400 -3.033 -2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.707 -4.067 -3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.087 -2.714 -2.230 1.00 0.00 H new ATOM 352 N GLY A 22 -6.052 -3.792 -1.873 1.00 0.00 N ATOM 353 CA GLY A 22 -6.844 -2.959 -2.810 1.00 0.00 C ATOM 354 C GLY A 22 -7.592 -1.839 -2.070 1.00 0.00 C ATOM 355 O GLY A 22 -7.422 -0.656 -2.370 1.00 0.00 O ATOM 0 H GLY A 22 -6.238 -4.791 -1.957 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.183 -2.524 -3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.559 -3.587 -3.342 1.00 0.00 H new ATOM 359 N GLY A 23 -8.228 -2.249 -0.963 1.00 0.00 N ATOM 360 CA GLY A 23 -8.838 -1.318 0.004 1.00 0.00 C ATOM 361 C GLY A 23 -7.806 -0.397 0.679 1.00 0.00 C ATOM 362 O GLY A 23 -8.039 0.808 0.777 1.00 0.00 O ATOM 0 H GLY A 23 -8.335 -3.232 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.583 -0.708 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.364 -1.889 0.769 1.00 0.00 H new ATOM 366 N HIS A 24 -6.619 -0.937 0.976 1.00 0.00 N ATOM 367 CA HIS A 24 -5.632 -0.225 1.769 1.00 0.00 C ATOM 368 C HIS A 24 -5.028 0.910 0.942 1.00 0.00 C ATOM 369 O HIS A 24 -4.663 1.952 1.484 1.00 0.00 O ATOM 370 CB HIS A 24 -4.576 -1.190 2.314 1.00 0.00 C ATOM 371 CG HIS A 24 -3.330 -0.508 2.831 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.827 -0.729 4.102 1.00 0.00 N ATOM 373 CD2 HIS A 24 -2.493 0.390 2.237 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.738 0.008 4.254 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.532 0.701 3.098 1.00 0.00 N ATOM 0 H HIS A 24 -6.326 -1.866 0.675 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.114 0.224 2.637 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.017 -1.778 3.119 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.295 -1.888 1.526 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.227 -1.353 4.802 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.595 0.782 1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.121 0.053 5.139 1.00 0.00 H new ATOM 383 N MET A 25 -4.869 0.652 -0.361 1.00 0.00 N ATOM 384 CA MET A 25 -4.454 1.621 -1.398 1.00 0.00 C ATOM 385 C MET A 25 -5.455 2.781 -1.527 1.00 0.00 C ATOM 386 O MET A 25 -5.069 3.947 -1.564 1.00 0.00 O ATOM 387 CB MET A 25 -4.360 0.870 -2.732 1.00 0.00 C ATOM 388 CG MET A 25 -3.245 1.369 -3.658 1.00 0.00 C ATOM 389 SD MET A 25 -3.488 3.025 -4.393 1.00 0.00 S ATOM 390 CE MET A 25 -2.942 2.647 -6.045 1.00 0.00 C ATOM 0 H MET A 25 -5.032 -0.279 -0.745 1.00 0.00 H new ATOM 0 HA MET A 25 -3.493 2.052 -1.119 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.201 -0.189 -2.529 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.314 0.956 -3.252 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.311 1.377 -3.096 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.124 0.649 -4.467 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.013 3.541 -6.665 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.907 2.306 -6.017 1.00 0.00 H new ATOM 0 HE3 MET A 25 -3.571 1.863 -6.466 1.00 0.00 H new ATOM 400 N ASN A 26 -6.742 2.439 -1.524 1.00 0.00 N ATOM 401 CA ASN A 26 -7.832 3.433 -1.562 1.00 0.00 C ATOM 402 C ASN A 26 -7.882 4.314 -0.299 1.00 0.00 C ATOM 403 O ASN A 26 -8.101 5.519 -0.408 1.00 0.00 O ATOM 404 CB ASN A 26 -9.168 2.724 -1.812 1.00 0.00 C ATOM 405 CG ASN A 26 -10.278 3.696 -2.231 1.00 0.00 C ATOM 406 OD1 ASN A 26 -10.076 4.707 -2.887 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.506 3.351 -1.920 1.00 0.00 N ATOM 0 H ASN A 26 -7.066 1.472 -1.495 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.632 4.116 -2.388 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.036 1.971 -2.589 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.472 2.198 -0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.290 3.927 -2.226 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.676 2.507 -1.372 1.00 0.00 H new ATOM 414 N VAL A 27 -7.542 3.734 0.858 1.00 0.00 N ATOM 415 CA VAL A 27 -7.444 4.490 2.126 1.00 0.00 C ATOM 416 C VAL A 27 -6.361 5.595 2.118 1.00 0.00 C ATOM 417 O VAL A 27 -6.356 6.436 3.014 1.00 0.00 O ATOM 418 CB VAL A 27 -7.382 3.540 3.348 1.00 0.00 C ATOM 419 CG1 VAL A 27 -5.983 3.180 3.869 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.241 4.099 4.484 1.00 0.00 C ATOM 0 H VAL A 27 -7.328 2.741 0.949 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.371 5.054 2.227 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.775 2.594 2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.074 2.511 4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.417 2.685 3.080 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.463 4.088 4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.194 3.427 5.341 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.868 5.082 4.773 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.274 4.187 4.149 1.00 0.00 H new ATOM 430 N HIS A 28 -5.429 5.542 1.157 1.00 0.00 N ATOM 431 CA HIS A 28 -4.382 6.539 1.027 1.00 0.00 C ATOM 432 C HIS A 28 -5.010 7.918 0.815 1.00 0.00 C ATOM 433 O HIS A 28 -4.909 8.790 1.677 1.00 0.00 O ATOM 434 CB HIS A 28 -3.402 6.156 -0.086 1.00 0.00 C ATOM 435 CG HIS A 28 -2.551 4.950 0.233 1.00 0.00 C ATOM 436 ND1 HIS A 28 -2.120 4.656 1.515 1.00 0.00 N ATOM 437 CD2 HIS A 28 -2.061 3.967 -0.574 1.00 0.00 C ATOM 438 CE1 HIS A 28 -1.399 3.544 1.468 1.00 0.00 C ATOM 439 NE2 HIS A 28 -1.363 3.119 0.172 1.00 0.00 N ATOM 0 H HIS A 28 -5.388 4.804 0.454 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.799 6.581 1.947 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -3.964 5.960 -0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.749 7.005 -0.289 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.215 3.891 -1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -0.924 3.060 2.308 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -0.880 2.287 -0.168 1.00 0.00 H new ATOM 447 N ARG A 29 -5.717 8.072 -0.308 1.00 0.00 N ATOM 448 CA ARG A 29 -6.455 9.304 -0.667 1.00 0.00 C ATOM 449 C ARG A 29 -5.626 10.596 -0.466 1.00 0.00 C ATOM 450 O ARG A 29 -5.898 11.434 0.390 1.00 0.00 O ATOM 451 CB ARG A 29 -7.765 9.279 0.139 1.00 0.00 C ATOM 452 CG ARG A 29 -8.990 9.526 -0.741 1.00 0.00 C ATOM 453 CD ARG A 29 -9.129 11.010 -1.071 1.00 0.00 C ATOM 454 NE ARG A 29 -9.450 11.158 -2.498 1.00 0.00 N ATOM 455 CZ ARG A 29 -9.624 12.313 -3.142 1.00 0.00 C ATOM 456 NH1 ARG A 29 -9.660 13.475 -2.502 1.00 0.00 N ATOM 457 NH2 ARG A 29 -9.843 12.315 -4.448 1.00 0.00 N ATOM 0 H ARG A 29 -5.799 7.337 -1.010 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.672 9.321 -1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.865 8.314 0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.723 10.037 0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.904 8.950 -1.663 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.887 9.177 -0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.913 11.459 -0.461 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.203 11.535 -0.838 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.548 10.302 -3.044 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.553 13.502 -1.488 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.795 14.341 -3.024 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.879 11.434 -4.961 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.976 13.198 -4.941 1.00 0.00 H new ATOM 471 N ARG A 30 -4.642 10.755 -1.355 1.00 0.00 N ATOM 472 CA ARG A 30 -3.592 11.801 -1.293 1.00 0.00 C ATOM 473 C ARG A 30 -2.916 11.993 0.081 1.00 0.00 C ATOM 474 O ARG A 30 -3.054 13.011 0.756 1.00 0.00 O ATOM 475 CB ARG A 30 -4.065 13.131 -1.905 1.00 0.00 C ATOM 476 CG ARG A 30 -3.589 13.239 -3.356 1.00 0.00 C ATOM 477 CD ARG A 30 -4.726 13.194 -4.381 1.00 0.00 C ATOM 478 NE ARG A 30 -5.271 14.542 -4.631 1.00 0.00 N ATOM 479 CZ ARG A 30 -6.135 14.874 -5.595 1.00 0.00 C ATOM 480 NH1 ARG A 30 -6.698 13.967 -6.382 1.00 0.00 N ATOM 481 NH2 ARG A 30 -6.506 16.137 -5.754 1.00 0.00 N ATOM 0 H ARG A 30 -4.542 10.146 -2.167 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.791 11.407 -1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.153 13.193 -1.865 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.677 13.967 -1.323 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.037 14.171 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.893 12.426 -3.562 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.361 12.767 -5.315 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.519 12.539 -4.020 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.960 15.290 -4.011 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.476 12.979 -6.262 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.353 14.258 -7.108 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.132 16.860 -5.139 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.166 16.386 -6.491 1.00 0.00 H new ATOM 495 N ASP A 31 -2.051 11.025 0.389 1.00 0.00 N ATOM 496 CA ASP A 31 -1.236 11.017 1.623 1.00 0.00 C ATOM 497 C ASP A 31 0.037 11.886 1.572 1.00 0.00 C ATOM 498 O ASP A 31 0.173 12.808 2.367 1.00 0.00 O ATOM 499 CB ASP A 31 -0.908 9.580 2.054 1.00 0.00 C ATOM 500 CG ASP A 31 -2.023 8.865 2.827 1.00 0.00 C ATOM 501 OD1 ASP A 31 -2.679 9.525 3.663 1.00 0.00 O ATOM 502 OD2 ASP A 31 -2.077 7.628 2.656 1.00 0.00 O ATOM 0 H ASP A 31 -1.889 10.215 -0.210 1.00 0.00 H new ATOM 0 HA ASP A 31 -1.864 11.489 2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.670 8.995 1.165 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.011 9.598 2.673 1.00 0.00 H new ATOM 507 N ARG A 32 1.023 11.451 0.775 1.00 0.00 N ATOM 508 CA ARG A 32 2.343 12.100 0.588 1.00 0.00 C ATOM 509 C ARG A 32 3.084 12.332 1.924 1.00 0.00 C ATOM 510 O ARG A 32 3.128 13.432 2.471 1.00 0.00 O ATOM 511 CB ARG A 32 2.173 13.395 -0.227 1.00 0.00 C ATOM 512 CG ARG A 32 3.494 13.961 -0.758 1.00 0.00 C ATOM 513 CD ARG A 32 3.261 15.316 -1.429 1.00 0.00 C ATOM 514 NE ARG A 32 4.472 15.739 -2.154 1.00 0.00 N ATOM 515 CZ ARG A 32 5.021 16.956 -2.174 1.00 0.00 C ATOM 516 NH1 ARG A 32 4.653 17.926 -1.347 1.00 0.00 N ATOM 517 NH2 ARG A 32 6.062 17.184 -2.960 1.00 0.00 N ATOM 0 H ARG A 32 0.926 10.603 0.217 1.00 0.00 H new ATOM 0 HA ARG A 32 2.982 11.421 0.023 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.506 13.201 -1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.690 14.147 0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.205 14.071 0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.935 13.265 -1.472 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.420 15.249 -2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.998 16.062 -0.678 1.00 0.00 H new ATOM 0 HE ARG A 32 4.945 15.021 -2.703 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.921 17.758 -0.657 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.102 18.840 -1.401 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.436 16.434 -3.542 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.490 18.110 -2.984 1.00 0.00 H new ATOM 531 N ALA A 33 3.718 11.256 2.395 1.00 0.00 N ATOM 532 CA ALA A 33 4.440 11.180 3.689 1.00 0.00 C ATOM 533 C ALA A 33 3.661 11.773 4.885 1.00 0.00 C ATOM 534 O ALA A 33 4.011 12.792 5.483 1.00 0.00 O ATOM 535 CB ALA A 33 5.852 11.766 3.540 1.00 0.00 C ATOM 0 H ALA A 33 3.750 10.378 1.876 1.00 0.00 H new ATOM 0 HA ALA A 33 4.532 10.124 3.942 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.374 11.706 4.495 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.403 11.200 2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.782 12.809 3.230 1.00 0.00 H new ATOM 541 N ARG A 34 2.758 10.937 5.387 1.00 0.00 N ATOM 542 CA ARG A 34 1.809 11.312 6.455 1.00 0.00 C ATOM 543 C ARG A 34 2.253 10.749 7.816 1.00 0.00 C ATOM 544 O ARG A 34 2.144 9.554 8.076 1.00 0.00 O ATOM 545 CB ARG A 34 0.372 10.915 6.057 1.00 0.00 C ATOM 546 CG ARG A 34 0.187 9.440 5.667 1.00 0.00 C ATOM 547 CD ARG A 34 -0.528 8.619 6.743 1.00 0.00 C ATOM 548 NE ARG A 34 -1.988 8.805 6.653 1.00 0.00 N ATOM 549 CZ ARG A 34 -2.903 8.301 7.482 1.00 0.00 C ATOM 550 NH1 ARG A 34 -2.588 7.763 8.654 1.00 0.00 N ATOM 551 NH2 ARG A 34 -4.187 8.462 7.197 1.00 0.00 N ATOM 0 H ARG A 34 2.655 9.973 5.070 1.00 0.00 H new ATOM 0 HA ARG A 34 1.809 12.395 6.574 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.294 11.141 6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.058 11.538 5.220 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.381 9.385 4.739 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.163 8.997 5.470 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.283 7.563 6.626 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.178 8.920 7.730 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.332 9.375 5.881 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.613 7.724 8.952 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.321 7.389 9.257 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.463 8.965 6.354 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.899 8.083 7.821 1.00 0.00 H new ATOM 565 N LEU A 35 3.027 11.581 8.515 1.00 0.00 N ATOM 566 CA LEU A 35 3.627 11.291 9.845 1.00 0.00 C ATOM 567 C LEU A 35 4.302 9.903 9.957 1.00 0.00 C ATOM 568 O LEU A 35 4.241 9.214 10.976 1.00 0.00 O ATOM 569 CB LEU A 35 2.628 11.570 10.987 1.00 0.00 C ATOM 570 CG LEU A 35 1.389 10.662 11.017 1.00 0.00 C ATOM 571 CD1 LEU A 35 1.308 9.914 12.349 1.00 0.00 C ATOM 572 CD2 LEU A 35 0.119 11.483 10.789 1.00 0.00 C ATOM 0 H LEU A 35 3.269 12.510 8.171 1.00 0.00 H new ATOM 0 HA LEU A 35 4.454 11.992 9.955 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.152 11.472 11.937 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.296 12.606 10.912 1.00 0.00 H new ATOM 0 HG LEU A 35 1.477 9.931 10.213 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.425 9.275 12.354 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.200 9.301 12.477 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.241 10.632 13.166 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.749 10.824 10.813 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.026 12.235 11.573 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.174 11.976 9.818 1.00 0.00 H new ATOM 584 N ARG A 36 5.082 9.579 8.925 1.00 0.00 N ATOM 585 CA ARG A 36 5.609 8.218 8.713 1.00 0.00 C ATOM 586 C ARG A 36 6.901 8.217 7.886 1.00 0.00 C ATOM 587 O ARG A 36 7.149 9.119 7.086 1.00 0.00 O ATOM 588 CB ARG A 36 4.521 7.396 8.014 1.00 0.00 C ATOM 589 CG ARG A 36 4.275 6.078 8.750 1.00 0.00 C ATOM 590 CD ARG A 36 2.819 5.630 8.604 1.00 0.00 C ATOM 591 NE ARG A 36 2.149 5.772 9.911 1.00 0.00 N ATOM 592 CZ ARG A 36 0.890 5.441 10.209 1.00 0.00 C ATOM 593 NH1 ARG A 36 -0.020 5.185 9.277 1.00 0.00 N ATOM 594 NH2 ARG A 36 0.473 5.530 11.463 1.00 0.00 N ATOM 0 H ARG A 36 5.370 10.247 8.210 1.00 0.00 H new ATOM 0 HA ARG A 36 5.864 7.781 9.678 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.596 7.971 7.971 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.818 7.193 6.985 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.937 5.308 8.355 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.518 6.196 9.806 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.311 6.233 7.851 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.774 4.595 8.266 1.00 0.00 H new ATOM 0 HE ARG A 36 2.708 6.165 10.668 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.232 5.238 8.290 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.971 4.936 9.548 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.112 5.849 12.191 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.487 5.279 11.700 1.00 0.00 H new ATOM 608 N LEU A 37 7.718 7.201 8.151 1.00 0.00 N ATOM 609 CA LEU A 37 9.027 6.997 7.491 1.00 0.00 C ATOM 610 C LEU A 37 9.108 5.643 6.754 1.00 0.00 C ATOM 611 O LEU A 37 8.573 4.643 7.326 1.00 0.00 O ATOM 612 CB LEU A 37 10.114 7.123 8.569 1.00 0.00 C ATOM 613 CG LEU A 37 11.547 7.093 8.023 1.00 0.00 C ATOM 614 CD1 LEU A 37 12.361 8.227 8.647 1.00 0.00 C ATOM 615 CD2 LEU A 37 12.212 5.751 8.342 1.00 0.00 C ATOM 0 H LEU A 37 7.496 6.480 8.838 1.00 0.00 H new ATOM 0 HA LEU A 37 9.170 7.754 6.719 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.964 8.055 9.113 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.994 6.312 9.287 1.00 0.00 H new ATOM 0 HG LEU A 37 11.511 7.221 6.941 1.00 0.00 H new ATOM 0 HD11 LEU A 37 13.378 8.202 8.257 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.901 9.184 8.400 1.00 0.00 H new ATOM 0 HD13 LEU A 37 12.385 8.105 9.730 1.00 0.00 H new ATOM 0 HD21 LEU A 37 13.228 5.746 7.948 1.00 0.00 H new ATOM 0 HD22 LEU A 37 12.241 5.607 9.422 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.641 4.944 7.883 1.00 0.00 H new HETATM 627 N NH2 A 38 8.754 6.058 5.571 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 -0.653 0.884 1.064 1.00 0.35 CD