USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 39 CDCD :(H bumps) USER MOD Set 1.1: A 9 SER OG : rot -51:sc= 0.789 USER MOD Set 1.2: A 25 MET CE :methyl -131:sc= 0 (180deg=-0.344) USER MOD Single : A 5 SER OG : rot 180:sc= -0.887 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -48:sc= 1.27 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 60:sc= -2.2! USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 28 HIS : no HD1:sc= -4.07! K(o=-4.1!,f=-1.9) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.344 -7.438 -5.331 1.00 0.00 C HETATM 2 O ACE A 0 11.655 -6.501 -5.734 1.00 0.00 O HETATM 3 CH3 ACE A 0 13.814 -7.453 -5.569 1.00 0.00 C HETATM 0 H1 ACE A 0 14.337 -7.481 -4.613 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.079 -8.334 -6.154 1.00 0.00 H new HETATM 0 H3 ACE A 0 14.103 -6.555 -6.114 1.00 0.00 H new ATOM 7 N TRP A 1 11.872 -8.484 -4.669 1.00 0.00 N ATOM 8 CA TRP A 1 10.455 -8.603 -4.366 1.00 0.00 C ATOM 9 C TRP A 1 10.170 -10.059 -3.997 1.00 0.00 C ATOM 10 O TRP A 1 10.818 -10.972 -4.508 1.00 0.00 O ATOM 11 CB TRP A 1 9.600 -8.104 -5.534 1.00 0.00 C ATOM 12 CG TRP A 1 9.074 -6.679 -5.355 1.00 0.00 C ATOM 13 CD1 TRP A 1 9.433 -5.775 -4.432 1.00 0.00 C ATOM 14 CD2 TRP A 1 8.073 -6.024 -6.163 1.00 0.00 C ATOM 15 NE1 TRP A 1 8.740 -4.593 -4.586 1.00 0.00 N ATOM 16 CE2 TRP A 1 7.886 -4.749 -5.671 1.00 0.00 C ATOM 17 CE3 TRP A 1 7.350 -6.495 -7.272 1.00 0.00 C ATOM 18 CZ2 TRP A 1 6.980 -3.838 -6.226 1.00 0.00 C ATOM 19 CZ3 TRP A 1 6.446 -5.575 -7.815 1.00 0.00 C ATOM 20 CH2 TRP A 1 6.248 -4.286 -7.332 1.00 0.00 C ATOM 0 H TRP A 1 12.446 -9.258 -4.333 1.00 0.00 H new ATOM 0 HA TRP A 1 10.188 -7.971 -3.519 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.191 -8.150 -6.449 1.00 0.00 H new ATOM 0 HB3 TRP A 1 8.754 -8.779 -5.666 1.00 0.00 H new ATOM 0 HD1 TRP A 1 10.172 -5.951 -3.664 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.837 -3.757 -4.009 1.00 0.00 H new ATOM 0 HE3 TRP A 1 7.482 -7.489 -7.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 6.853 -2.844 -5.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 5.862 -5.888 -8.668 1.00 0.00 H new ATOM 0 HH2 TRP A 1 5.532 -3.633 -7.809 1.00 0.00 H new ATOM 31 N PRO A 2 9.328 -10.263 -2.971 1.00 0.00 N ATOM 32 CA PRO A 2 8.897 -11.607 -2.526 1.00 0.00 C ATOM 33 C PRO A 2 7.980 -12.327 -3.533 1.00 0.00 C ATOM 34 O PRO A 2 7.280 -11.656 -4.294 1.00 0.00 O ATOM 35 CB PRO A 2 8.233 -11.373 -1.164 1.00 0.00 C ATOM 36 CG PRO A 2 7.761 -9.923 -1.217 1.00 0.00 C ATOM 37 CD PRO A 2 8.822 -9.220 -2.056 1.00 0.00 C ATOM 0 HA PRO A 2 9.744 -12.289 -2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.399 -12.057 -1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.936 -11.533 -0.346 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.774 -9.841 -1.672 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.689 -9.490 -0.219 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.399 -8.381 -2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.620 -8.820 -1.431 1.00 0.00 H new ATOM 45 N PRO A 3 7.982 -13.672 -3.558 1.00 0.00 N ATOM 46 CA PRO A 3 7.161 -14.469 -4.494 1.00 0.00 C ATOM 47 C PRO A 3 5.646 -14.315 -4.312 1.00 0.00 C ATOM 48 O PRO A 3 4.976 -13.792 -5.201 1.00 0.00 O ATOM 49 CB PRO A 3 7.652 -15.914 -4.331 1.00 0.00 C ATOM 50 CG PRO A 3 8.197 -15.954 -2.904 1.00 0.00 C ATOM 51 CD PRO A 3 8.804 -14.563 -2.713 1.00 0.00 C ATOM 0 HA PRO A 3 7.295 -14.110 -5.514 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.842 -16.630 -4.470 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.423 -16.159 -5.061 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.408 -16.150 -2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.944 -16.738 -2.782 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.771 -14.257 -1.667 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.850 -14.543 -3.018 1.00 0.00 H new ATOM 59 N ARG A 4 5.124 -14.640 -3.125 1.00 0.00 N ATOM 60 CA ARG A 4 3.674 -14.554 -2.858 1.00 0.00 C ATOM 61 C ARG A 4 3.233 -13.281 -2.117 1.00 0.00 C ATOM 62 O ARG A 4 2.150 -13.227 -1.526 1.00 0.00 O ATOM 63 CB ARG A 4 3.137 -15.844 -2.202 1.00 0.00 C ATOM 64 CG ARG A 4 3.628 -16.209 -0.794 1.00 0.00 C ATOM 65 CD ARG A 4 4.997 -16.894 -0.768 1.00 0.00 C ATOM 66 NE ARG A 4 4.994 -17.887 0.320 1.00 0.00 N ATOM 67 CZ ARG A 4 5.493 -19.126 0.277 1.00 0.00 C ATOM 68 NH1 ARG A 4 6.188 -19.587 -0.755 1.00 0.00 N ATOM 69 NH2 ARG A 4 5.338 -19.931 1.318 1.00 0.00 N ATOM 0 H ARG A 4 5.677 -14.965 -2.332 1.00 0.00 H new ATOM 0 HA ARG A 4 3.205 -14.465 -3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.050 -15.769 -2.165 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.377 -16.677 -2.863 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.676 -15.302 -0.191 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.896 -16.866 -0.324 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.198 -17.378 -1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.787 -16.159 -0.610 1.00 0.00 H new ATOM 0 HE ARG A 4 4.566 -17.598 1.200 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.361 -18.987 -1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.549 -20.541 -0.742 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.840 -19.604 2.146 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.717 -20.878 1.291 1.00 0.00 H new ATOM 83 N SER A 5 3.944 -12.192 -2.419 1.00 0.00 N ATOM 84 CA SER A 5 3.755 -10.888 -1.758 1.00 0.00 C ATOM 85 C SER A 5 4.266 -9.744 -2.636 1.00 0.00 C ATOM 86 O SER A 5 5.292 -9.863 -3.302 1.00 0.00 O ATOM 87 CB SER A 5 4.475 -10.789 -0.403 1.00 0.00 C ATOM 88 OG SER A 5 4.143 -11.869 0.471 1.00 0.00 O ATOM 0 H SER A 5 4.673 -12.185 -3.133 1.00 0.00 H new ATOM 0 HA SER A 5 2.680 -10.804 -1.595 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.552 -10.776 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.215 -9.845 0.075 1.00 0.00 H new ATOM 0 HG SER A 5 4.625 -11.764 1.318 1.00 0.00 H new ATOM 94 N TYR A 6 3.520 -8.641 -2.609 1.00 0.00 N ATOM 95 CA TYR A 6 3.807 -7.423 -3.388 1.00 0.00 C ATOM 96 C TYR A 6 3.504 -6.129 -2.605 1.00 0.00 C ATOM 97 O TYR A 6 2.943 -6.175 -1.511 1.00 0.00 O ATOM 98 CB TYR A 6 3.020 -7.452 -4.709 1.00 0.00 C ATOM 99 CG TYR A 6 3.544 -8.457 -5.733 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.118 -9.780 -5.761 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.411 -7.991 -6.705 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.586 -10.635 -6.753 1.00 0.00 C ATOM 103 CE2 TYR A 6 4.864 -8.832 -7.710 1.00 0.00 C ATOM 104 CZ TYR A 6 4.458 -10.159 -7.724 1.00 0.00 C ATOM 105 OH TYR A 6 4.893 -10.982 -8.711 1.00 0.00 O ATOM 0 H TYR A 6 2.680 -8.561 -2.035 1.00 0.00 H new ATOM 0 HA TYR A 6 4.877 -7.416 -3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.977 -7.683 -4.492 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.040 -6.456 -5.152 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.426 -10.143 -5.015 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.738 -6.962 -6.681 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.272 -11.668 -6.768 1.00 0.00 H new ATOM 0 HE2 TYR A 6 5.527 -8.457 -8.476 1.00 0.00 H new ATOM 0 HH TYR A 6 5.496 -10.489 -9.306 1.00 0.00 H new ATOM 115 N THR A 7 3.879 -4.997 -3.199 1.00 0.00 N ATOM 116 CA THR A 7 3.767 -3.636 -2.626 1.00 0.00 C ATOM 117 C THR A 7 2.593 -2.881 -3.291 1.00 0.00 C ATOM 118 O THR A 7 2.355 -3.075 -4.482 1.00 0.00 O ATOM 119 CB THR A 7 5.086 -2.890 -2.914 1.00 0.00 C ATOM 120 OG1 THR A 7 6.209 -3.724 -2.613 1.00 0.00 O ATOM 121 CG2 THR A 7 5.226 -1.607 -2.096 1.00 0.00 C ATOM 0 H THR A 7 4.288 -4.992 -4.133 1.00 0.00 H new ATOM 0 HA THR A 7 3.584 -3.693 -1.553 1.00 0.00 H new ATOM 0 HB THR A 7 5.062 -2.632 -3.973 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.091 -4.123 -1.726 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.172 -1.123 -2.338 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.402 -0.933 -2.332 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.204 -1.849 -1.033 1.00 0.00 H new ATOM 129 N CYS A 8 2.009 -1.899 -2.591 1.00 0.00 N ATOM 130 CA CYS A 8 0.852 -1.169 -3.082 1.00 0.00 C ATOM 131 C CYS A 8 1.333 0.169 -3.647 1.00 0.00 C ATOM 132 O CYS A 8 0.676 0.757 -4.506 1.00 0.00 O ATOM 133 CB CYS A 8 -0.203 -0.981 -1.990 1.00 0.00 C ATOM 134 SG CYS A 8 -1.859 -1.414 -2.637 1.00 0.00 S ATOM 0 H CYS A 8 2.331 -1.595 -1.672 1.00 0.00 H new ATOM 0 HA CYS A 8 0.365 -1.742 -3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.036 -1.608 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.198 0.052 -1.642 1.00 0.00 H new ATOM 139 N SER A 9 2.578 0.552 -3.335 1.00 0.00 N ATOM 140 CA SER A 9 3.264 1.850 -3.598 1.00 0.00 C ATOM 141 C SER A 9 2.790 2.960 -2.656 1.00 0.00 C ATOM 142 O SER A 9 3.542 3.357 -1.766 1.00 0.00 O ATOM 143 CB SER A 9 3.283 2.334 -5.064 1.00 0.00 C ATOM 144 OG SER A 9 2.068 2.968 -5.487 1.00 0.00 O ATOM 0 H SER A 9 3.200 -0.091 -2.845 1.00 0.00 H new ATOM 0 HA SER A 9 4.307 1.618 -3.381 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.109 3.033 -5.194 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.481 1.482 -5.714 1.00 0.00 H new ATOM 0 HG SER A 9 1.305 2.393 -5.268 1.00 0.00 H new ATOM 150 N PHE A 10 1.471 3.133 -2.622 1.00 0.00 N ATOM 151 CA PHE A 10 0.766 4.092 -1.757 1.00 0.00 C ATOM 152 C PHE A 10 0.895 3.812 -0.250 1.00 0.00 C ATOM 153 O PHE A 10 0.871 4.767 0.532 1.00 0.00 O ATOM 154 CB PHE A 10 -0.695 4.027 -2.166 1.00 0.00 C ATOM 155 CG PHE A 10 -1.371 5.334 -2.575 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.373 5.689 -3.917 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.186 6.015 -1.676 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.188 6.721 -4.365 1.00 0.00 C ATOM 159 CE2 PHE A 10 -3.003 7.048 -2.124 1.00 0.00 C ATOM 160 CZ PHE A 10 -3.005 7.401 -3.468 1.00 0.00 C ATOM 0 H PHE A 10 0.837 2.595 -3.213 1.00 0.00 H new ATOM 0 HA PHE A 10 1.214 5.076 -1.895 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.781 3.329 -2.999 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.258 3.602 -1.335 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.739 5.162 -4.615 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.184 5.742 -0.631 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.187 6.995 -5.410 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.636 7.576 -1.427 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.640 8.202 -3.816 1.00 0.00 H new ATOM 170 N CYS A 11 1.004 2.543 0.163 1.00 0.00 N ATOM 171 CA CYS A 11 1.270 2.247 1.560 1.00 0.00 C ATOM 172 C CYS A 11 2.643 1.575 1.655 1.00 0.00 C ATOM 173 O CYS A 11 3.099 1.238 2.747 1.00 0.00 O ATOM 174 CB CYS A 11 0.168 1.382 2.177 1.00 0.00 C ATOM 175 SG CYS A 11 0.080 -0.228 1.310 1.00 0.00 S ATOM 0 H CYS A 11 0.913 1.727 -0.442 1.00 0.00 H new ATOM 0 HA CYS A 11 1.278 3.173 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.368 1.224 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.791 1.895 2.107 1.00 0.00 H new ATOM 180 N LYS A 12 3.422 1.543 0.570 1.00 0.00 N ATOM 181 CA LYS A 12 4.686 0.771 0.455 1.00 0.00 C ATOM 182 C LYS A 12 4.791 -0.558 1.254 1.00 0.00 C ATOM 183 O LYS A 12 5.868 -1.139 1.377 1.00 0.00 O ATOM 184 CB LYS A 12 5.875 1.717 0.719 1.00 0.00 C ATOM 185 CG LYS A 12 6.089 2.093 2.191 1.00 0.00 C ATOM 186 CD LYS A 12 7.081 3.245 2.355 1.00 0.00 C ATOM 187 CE LYS A 12 7.998 3.017 3.559 1.00 0.00 C ATOM 188 NZ LYS A 12 9.178 2.227 3.171 1.00 0.00 N ATOM 0 H LYS A 12 3.196 2.062 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 12 4.703 0.398 -0.569 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.784 1.247 0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.728 2.631 0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.134 2.372 2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.452 1.223 2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.681 3.343 1.451 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.538 4.182 2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.315 3.976 3.968 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.451 2.500 4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.788 2.083 4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.872 1.304 2.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.709 2.735 2.435 1.00 0.00 H new ATOM 202 N ARG A 13 3.631 -1.156 1.533 1.00 0.00 N ATOM 203 CA ARG A 13 3.518 -2.327 2.418 1.00 0.00 C ATOM 204 C ARG A 13 3.279 -3.594 1.595 1.00 0.00 C ATOM 205 O ARG A 13 2.583 -3.590 0.578 1.00 0.00 O ATOM 206 CB ARG A 13 2.361 -2.138 3.411 1.00 0.00 C ATOM 207 CG ARG A 13 2.780 -2.598 4.812 1.00 0.00 C ATOM 208 CD ARG A 13 1.696 -3.373 5.577 1.00 0.00 C ATOM 209 NE ARG A 13 0.563 -2.575 6.095 1.00 0.00 N ATOM 210 CZ ARG A 13 0.564 -1.693 7.103 1.00 0.00 C ATOM 211 NH1 ARG A 13 1.675 -1.259 7.684 1.00 0.00 N ATOM 212 NH2 ARG A 13 -0.578 -1.158 7.509 1.00 0.00 N ATOM 0 H ARG A 13 2.738 -0.844 1.152 1.00 0.00 H new ATOM 0 HA ARG A 13 4.452 -2.428 2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.065 -1.089 3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.492 -2.706 3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.666 -3.227 4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.066 -1.724 5.397 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.298 -4.145 4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.168 -3.883 6.417 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.332 -2.714 5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.583 -1.598 7.366 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.621 -0.586 8.449 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.453 -1.418 7.054 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.582 -0.486 8.276 1.00 0.00 H new ATOM 226 N GLU A 14 3.950 -4.644 2.055 1.00 0.00 N ATOM 227 CA GLU A 14 3.860 -5.989 1.460 1.00 0.00 C ATOM 228 C GLU A 14 2.608 -6.752 1.903 1.00 0.00 C ATOM 229 O GLU A 14 2.322 -6.907 3.089 1.00 0.00 O ATOM 230 CB GLU A 14 5.137 -6.779 1.770 1.00 0.00 C ATOM 231 CG GLU A 14 6.001 -7.021 0.524 1.00 0.00 C ATOM 232 CD GLU A 14 6.775 -5.817 -0.036 1.00 0.00 C ATOM 233 OE1 GLU A 14 6.221 -4.694 -0.075 1.00 0.00 O ATOM 234 OE2 GLU A 14 7.919 -6.057 -0.477 1.00 0.00 O ATOM 0 H GLU A 14 4.579 -4.594 2.857 1.00 0.00 H new ATOM 0 HA GLU A 14 3.768 -5.868 0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.722 -6.238 2.514 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.868 -7.738 2.212 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.720 -7.806 0.758 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.356 -7.405 -0.266 1.00 0.00 H new ATOM 241 N PHE A 15 1.859 -7.161 0.882 1.00 0.00 N ATOM 242 CA PHE A 15 0.632 -7.974 0.976 1.00 0.00 C ATOM 243 C PHE A 15 0.821 -9.354 0.349 1.00 0.00 C ATOM 244 O PHE A 15 1.402 -9.457 -0.734 1.00 0.00 O ATOM 245 CB PHE A 15 -0.484 -7.280 0.193 1.00 0.00 C ATOM 246 CG PHE A 15 -1.328 -6.317 1.015 1.00 0.00 C ATOM 247 CD1 PHE A 15 -0.808 -5.110 1.464 1.00 0.00 C ATOM 248 CD2 PHE A 15 -2.612 -6.713 1.359 1.00 0.00 C ATOM 249 CE1 PHE A 15 -1.576 -4.310 2.301 1.00 0.00 C ATOM 250 CE2 PHE A 15 -3.377 -5.914 2.195 1.00 0.00 C ATOM 251 CZ PHE A 15 -2.845 -4.728 2.685 1.00 0.00 C ATOM 0 H PHE A 15 2.095 -6.928 -0.082 1.00 0.00 H new ATOM 0 HA PHE A 15 0.390 -8.083 2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.041 -6.734 -0.640 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.137 -8.040 -0.235 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.182 -4.797 1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.014 -7.640 0.977 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.188 -3.365 2.653 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.380 -6.212 2.463 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.422 -4.125 3.370 1.00 0.00 H new ATOM 261 N ARG A 16 0.021 -10.305 0.840 1.00 0.00 N ATOM 262 CA ARG A 16 0.110 -11.727 0.460 1.00 0.00 C ATOM 263 C ARG A 16 -1.065 -12.216 -0.407 1.00 0.00 C ATOM 264 O ARG A 16 -1.709 -13.237 -0.136 1.00 0.00 O ATOM 265 CB ARG A 16 0.243 -12.594 1.723 1.00 0.00 C ATOM 266 CG ARG A 16 1.552 -12.335 2.459 1.00 0.00 C ATOM 267 CD ARG A 16 1.719 -13.306 3.626 1.00 0.00 C ATOM 268 NE ARG A 16 2.981 -12.986 4.311 1.00 0.00 N ATOM 269 CZ ARG A 16 4.193 -13.466 4.025 1.00 0.00 C ATOM 270 NH1 ARG A 16 4.408 -14.335 3.045 1.00 0.00 N ATOM 271 NH2 ARG A 16 5.235 -13.046 4.724 1.00 0.00 N ATOM 0 H ARG A 16 -0.715 -10.113 1.519 1.00 0.00 H new ATOM 0 HA ARG A 16 0.999 -11.827 -0.163 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.594 -12.392 2.391 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.184 -13.647 1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.389 -12.441 1.769 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.570 -11.309 2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.879 -13.220 4.316 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.732 -14.335 3.266 1.00 0.00 H new ATOM 0 HE ARG A 16 2.924 -12.327 5.087 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.629 -14.663 2.474 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.352 -14.675 2.863 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.106 -12.364 5.471 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.167 -13.405 4.516 1.00 0.00 H new ATOM 285 N SER A 17 -1.396 -11.414 -1.416 1.00 0.00 N ATOM 286 CA SER A 17 -2.531 -11.661 -2.330 1.00 0.00 C ATOM 287 C SER A 17 -2.604 -10.655 -3.482 1.00 0.00 C ATOM 288 O SER A 17 -2.395 -9.461 -3.297 1.00 0.00 O ATOM 289 CB SER A 17 -3.884 -11.650 -1.594 1.00 0.00 C ATOM 290 OG SER A 17 -4.017 -10.479 -0.784 1.00 0.00 O ATOM 0 H SER A 17 -0.882 -10.560 -1.633 1.00 0.00 H new ATOM 0 HA SER A 17 -2.342 -12.653 -2.740 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.697 -11.689 -2.319 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.970 -12.540 -0.970 1.00 0.00 H new ATOM 0 HG SER A 17 -3.959 -9.681 -1.350 1.00 0.00 H new ATOM 296 N ALA A 18 -2.952 -11.176 -4.657 1.00 0.00 N ATOM 297 CA ALA A 18 -3.129 -10.366 -5.881 1.00 0.00 C ATOM 298 C ALA A 18 -4.343 -9.422 -5.806 1.00 0.00 C ATOM 299 O ALA A 18 -4.190 -8.201 -5.829 1.00 0.00 O ATOM 300 CB ALA A 18 -3.220 -11.292 -7.098 1.00 0.00 C ATOM 0 H ALA A 18 -3.122 -12.172 -4.797 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.257 -9.720 -5.980 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.351 -10.695 -8.001 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.304 -11.877 -7.179 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.070 -11.964 -6.981 1.00 0.00 H new ATOM 306 N GLN A 19 -5.518 -9.998 -5.544 1.00 0.00 N ATOM 307 CA GLN A 19 -6.782 -9.240 -5.466 1.00 0.00 C ATOM 308 C GLN A 19 -6.894 -8.299 -4.259 1.00 0.00 C ATOM 309 O GLN A 19 -7.176 -7.120 -4.448 1.00 0.00 O ATOM 310 CB GLN A 19 -7.989 -10.173 -5.520 1.00 0.00 C ATOM 311 CG GLN A 19 -8.839 -9.837 -6.747 1.00 0.00 C ATOM 312 CD GLN A 19 -10.313 -9.706 -6.362 1.00 0.00 C ATOM 313 OE1 GLN A 19 -10.823 -8.635 -6.072 1.00 0.00 O ATOM 314 NE2 GLN A 19 -11.018 -10.814 -6.328 1.00 0.00 N ATOM 0 H GLN A 19 -5.627 -10.999 -5.380 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.773 -8.596 -6.345 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.658 -11.211 -5.567 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.584 -10.068 -4.613 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -8.490 -8.906 -7.194 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.722 -10.615 -7.501 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.582 -11.703 -6.572 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.001 -10.785 -6.058 1.00 0.00 H new ATOM 323 N ALA A 20 -6.581 -8.789 -3.057 1.00 0.00 N ATOM 324 CA ALA A 20 -6.544 -7.935 -1.849 1.00 0.00 C ATOM 325 C ALA A 20 -5.357 -6.949 -1.792 1.00 0.00 C ATOM 326 O ALA A 20 -5.145 -6.278 -0.785 1.00 0.00 O ATOM 327 CB ALA A 20 -6.642 -8.802 -0.590 1.00 0.00 C ATOM 0 H ALA A 20 -6.349 -9.767 -2.886 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.418 -7.286 -1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.614 -8.165 0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.578 -9.361 -0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.804 -9.499 -0.562 1.00 0.00 H new ATOM 333 N LEU A 21 -4.569 -6.920 -2.868 1.00 0.00 N ATOM 334 CA LEU A 21 -3.612 -5.840 -3.155 1.00 0.00 C ATOM 335 C LEU A 21 -4.158 -4.874 -4.220 1.00 0.00 C ATOM 336 O LEU A 21 -4.279 -3.689 -3.931 1.00 0.00 O ATOM 337 CB LEU A 21 -2.320 -6.470 -3.661 1.00 0.00 C ATOM 338 CG LEU A 21 -1.070 -5.832 -3.071 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.046 -6.855 -3.219 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.672 -4.555 -3.811 1.00 0.00 C ATOM 0 H LEU A 21 -4.574 -7.654 -3.576 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.439 -5.269 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.324 -7.534 -3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.284 -6.387 -4.747 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.255 -5.557 -2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.970 -6.447 -2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.220 -7.764 -2.679 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.188 -7.088 -4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.225 -4.135 -3.355 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.472 -4.788 -4.857 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.484 -3.830 -3.749 1.00 0.00 H new ATOM 352 N GLY A 22 -4.583 -5.402 -5.381 1.00 0.00 N ATOM 353 CA GLY A 22 -5.204 -4.599 -6.462 1.00 0.00 C ATOM 354 C GLY A 22 -6.436 -3.811 -5.979 1.00 0.00 C ATOM 355 O GLY A 22 -6.512 -2.592 -6.122 1.00 0.00 O ATOM 0 H GLY A 22 -4.508 -6.395 -5.601 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.467 -3.904 -6.863 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.496 -5.259 -7.278 1.00 0.00 H new ATOM 359 N GLY A 23 -7.298 -4.531 -5.252 1.00 0.00 N ATOM 360 CA GLY A 23 -8.461 -3.959 -4.547 1.00 0.00 C ATOM 361 C GLY A 23 -8.050 -3.001 -3.418 1.00 0.00 C ATOM 362 O GLY A 23 -8.642 -1.929 -3.295 1.00 0.00 O ATOM 0 H GLY A 23 -7.210 -5.540 -5.132 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.089 -3.426 -5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.064 -4.767 -4.133 1.00 0.00 H new ATOM 366 N HIS A 24 -6.983 -3.336 -2.681 1.00 0.00 N ATOM 367 CA HIS A 24 -6.563 -2.515 -1.559 1.00 0.00 C ATOM 368 C HIS A 24 -5.996 -1.191 -2.075 1.00 0.00 C ATOM 369 O HIS A 24 -6.128 -0.158 -1.422 1.00 0.00 O ATOM 370 CB HIS A 24 -5.577 -3.275 -0.668 1.00 0.00 C ATOM 371 CG HIS A 24 -4.829 -2.399 0.308 1.00 0.00 C ATOM 372 ND1 HIS A 24 -4.852 -2.610 1.676 1.00 0.00 N ATOM 373 CD2 HIS A 24 -4.036 -1.308 0.100 1.00 0.00 C ATOM 374 CE1 HIS A 24 -4.105 -1.682 2.254 1.00 0.00 C ATOM 375 NE2 HIS A 24 -3.600 -0.876 1.276 1.00 0.00 N ATOM 0 H HIS A 24 -6.407 -4.161 -2.846 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.424 -2.282 -0.933 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -6.120 -4.039 -0.112 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.857 -3.793 -1.301 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -5.358 -3.354 2.157 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.803 -0.870 -0.859 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -3.927 -1.581 3.314 1.00 0.00 H new ATOM 383 N MET A 25 -5.299 -1.260 -3.214 1.00 0.00 N ATOM 384 CA MET A 25 -4.784 -0.119 -4.004 1.00 0.00 C ATOM 385 C MET A 25 -5.923 0.800 -4.468 1.00 0.00 C ATOM 386 O MET A 25 -5.845 2.017 -4.323 1.00 0.00 O ATOM 387 CB MET A 25 -4.055 -0.678 -5.234 1.00 0.00 C ATOM 388 CG MET A 25 -2.781 0.076 -5.632 1.00 0.00 C ATOM 389 SD MET A 25 -3.003 1.813 -6.161 1.00 0.00 S ATOM 390 CE MET A 25 -1.391 2.095 -6.863 1.00 0.00 C ATOM 0 H MET A 25 -5.062 -2.157 -3.638 1.00 0.00 H new ATOM 0 HA MET A 25 -4.110 0.468 -3.380 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.797 -1.720 -5.042 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.743 -0.670 -6.080 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.095 0.061 -4.785 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.299 -0.470 -6.443 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.982 3.027 -6.472 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.730 1.270 -6.599 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.473 2.161 -7.948 1.00 0.00 H new ATOM 400 N ASN A 26 -6.993 0.187 -4.975 1.00 0.00 N ATOM 401 CA ASN A 26 -8.213 0.899 -5.400 1.00 0.00 C ATOM 402 C ASN A 26 -8.976 1.568 -4.239 1.00 0.00 C ATOM 403 O ASN A 26 -9.691 2.542 -4.459 1.00 0.00 O ATOM 404 CB ASN A 26 -9.117 -0.073 -6.166 1.00 0.00 C ATOM 405 CG ASN A 26 -10.174 0.657 -7.002 1.00 0.00 C ATOM 406 OD1 ASN A 26 -9.923 1.625 -7.703 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.367 0.108 -7.046 1.00 0.00 N ATOM 0 H ASN A 26 -7.045 -0.823 -5.106 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.904 1.718 -6.049 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.506 -0.696 -6.819 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.612 -0.740 -5.460 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.082 0.490 -7.665 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.578 -0.701 -6.461 1.00 0.00 H new ATOM 414 N VAL A 27 -8.910 0.977 -3.041 1.00 0.00 N ATOM 415 CA VAL A 27 -9.478 1.594 -1.823 1.00 0.00 C ATOM 416 C VAL A 27 -8.713 2.847 -1.325 1.00 0.00 C ATOM 417 O VAL A 27 -9.089 3.434 -0.308 1.00 0.00 O ATOM 418 CB VAL A 27 -9.749 0.522 -0.740 1.00 0.00 C ATOM 419 CG1 VAL A 27 -8.603 0.242 0.241 1.00 0.00 C ATOM 420 CG2 VAL A 27 -11.043 0.840 0.013 1.00 0.00 C ATOM 0 H VAL A 27 -8.470 0.071 -2.882 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.448 2.010 -2.095 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.848 -0.408 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.911 -0.526 0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.728 -0.104 -0.310 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.354 1.156 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.220 0.077 0.771 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.955 1.815 0.493 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.878 0.855 -0.688 1.00 0.00 H new ATOM 430 N HIS A 28 -7.550 3.128 -1.924 1.00 0.00 N ATOM 431 CA HIS A 28 -6.778 4.314 -1.600 1.00 0.00 C ATOM 432 C HIS A 28 -7.555 5.564 -2.017 1.00 0.00 C ATOM 433 O HIS A 28 -8.706 5.471 -2.442 1.00 0.00 O ATOM 434 CB HIS A 28 -5.385 4.246 -2.227 1.00 0.00 C ATOM 435 CG HIS A 28 -4.482 3.206 -1.605 1.00 0.00 C ATOM 436 ND1 HIS A 28 -4.593 2.811 -0.285 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.454 2.485 -2.137 1.00 0.00 C ATOM 438 CE1 HIS A 28 -3.668 1.893 -0.043 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.963 1.694 -1.193 1.00 0.00 N ATOM 0 H HIS A 28 -7.127 2.539 -2.641 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.625 4.367 -0.522 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.487 4.034 -3.291 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.910 5.223 -2.140 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.100 2.548 -3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.502 1.391 0.899 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.186 1.044 -1.308 1.00 0.00 H new ATOM 447 N ARG A 29 -6.929 6.713 -1.792 1.00 0.00 N ATOM 448 CA ARG A 29 -7.422 8.060 -2.153 1.00 0.00 C ATOM 449 C ARG A 29 -6.394 9.083 -1.659 1.00 0.00 C ATOM 450 O ARG A 29 -5.772 8.891 -0.613 1.00 0.00 O ATOM 451 CB ARG A 29 -8.800 8.380 -1.536 1.00 0.00 C ATOM 452 CG ARG A 29 -8.831 8.101 -0.030 1.00 0.00 C ATOM 453 CD ARG A 29 -10.168 8.357 0.657 1.00 0.00 C ATOM 454 NE ARG A 29 -9.924 7.976 2.055 1.00 0.00 N ATOM 455 CZ ARG A 29 -10.716 8.152 3.111 1.00 0.00 C ATOM 456 NH1 ARG A 29 -11.955 8.612 3.007 1.00 0.00 N ATOM 457 NH2 ARG A 29 -10.281 7.774 4.303 1.00 0.00 N ATOM 0 H ARG A 29 -6.019 6.745 -1.331 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.547 8.100 -3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.044 9.427 -1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.567 7.784 -2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.551 7.061 0.135 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.071 8.716 0.452 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.467 9.402 0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.966 7.761 0.214 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.032 7.517 2.241 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.337 8.847 2.091 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.527 8.731 3.843 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.355 7.357 4.399 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.872 7.900 5.125 1.00 0.00 H new ATOM 471 N ARG A 30 -6.101 10.060 -2.510 1.00 0.00 N ATOM 472 CA ARG A 30 -5.348 11.247 -2.070 1.00 0.00 C ATOM 473 C ARG A 30 -6.102 11.974 -0.953 1.00 0.00 C ATOM 474 O ARG A 30 -7.306 12.214 -1.039 1.00 0.00 O ATOM 475 CB ARG A 30 -5.139 12.244 -3.206 1.00 0.00 C ATOM 476 CG ARG A 30 -3.788 12.084 -3.893 1.00 0.00 C ATOM 477 CD ARG A 30 -3.355 13.488 -4.305 1.00 0.00 C ATOM 478 NE ARG A 30 -2.363 13.446 -5.389 1.00 0.00 N ATOM 479 CZ ARG A 30 -1.850 14.512 -6.004 1.00 0.00 C ATOM 480 NH1 ARG A 30 -2.013 15.744 -5.536 1.00 0.00 N ATOM 481 NH2 ARG A 30 -1.050 14.346 -7.044 1.00 0.00 N ATOM 0 H ARG A 30 -6.365 10.063 -3.495 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.381 10.887 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.933 12.120 -3.943 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.224 13.257 -2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.059 11.633 -3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.867 11.430 -4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.226 14.059 -4.628 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.934 14.008 -3.444 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.041 12.528 -5.695 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.545 15.898 -4.679 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.606 16.536 -6.033 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.828 13.406 -7.372 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.655 15.158 -7.518 1.00 0.00 H new ATOM 495 N ASP A 31 -5.350 12.285 0.097 1.00 0.00 N ATOM 496 CA ASP A 31 -5.869 12.959 1.296 1.00 0.00 C ATOM 497 C ASP A 31 -4.688 13.622 2.012 1.00 0.00 C ATOM 498 O ASP A 31 -3.620 13.021 2.122 1.00 0.00 O ATOM 499 CB ASP A 31 -6.547 11.913 2.198 1.00 0.00 C ATOM 500 CG ASP A 31 -7.494 12.523 3.238 1.00 0.00 C ATOM 501 OD1 ASP A 31 -8.074 13.593 2.942 1.00 0.00 O ATOM 502 OD2 ASP A 31 -7.597 11.924 4.329 1.00 0.00 O ATOM 0 H ASP A 31 -4.353 12.077 0.147 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.606 13.720 1.039 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.106 11.215 1.575 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.779 11.336 2.712 1.00 0.00 H new ATOM 507 N ARG A 32 -4.909 14.874 2.417 1.00 0.00 N ATOM 508 CA ARG A 32 -3.909 15.780 3.034 1.00 0.00 C ATOM 509 C ARG A 32 -2.590 15.860 2.227 1.00 0.00 C ATOM 510 O ARG A 32 -2.620 15.736 1.005 1.00 0.00 O ATOM 511 CB ARG A 32 -3.715 15.472 4.537 1.00 0.00 C ATOM 512 CG ARG A 32 -2.969 14.171 4.862 1.00 0.00 C ATOM 513 CD ARG A 32 -2.801 13.978 6.369 1.00 0.00 C ATOM 514 NE ARG A 32 -3.378 12.679 6.764 1.00 0.00 N ATOM 515 CZ ARG A 32 -4.669 12.413 6.985 1.00 0.00 C ATOM 516 NH1 ARG A 32 -5.618 13.331 6.866 1.00 0.00 N ATOM 517 NH2 ARG A 32 -5.037 11.191 7.338 1.00 0.00 N ATOM 0 H ARG A 32 -5.825 15.313 2.325 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.314 16.791 2.987 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.174 16.302 4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.696 15.434 5.010 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.515 13.325 4.445 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.989 14.184 4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.745 14.016 6.636 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.295 14.787 6.908 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.725 11.904 6.880 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.375 14.284 6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.592 13.084 7.044 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.336 10.457 7.440 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.021 10.984 7.508 1.00 0.00 H new ATOM 531 N ALA A 33 -1.505 16.283 2.880 1.00 0.00 N ATOM 532 CA ALA A 33 -0.137 16.205 2.330 1.00 0.00 C ATOM 533 C ALA A 33 0.348 14.739 2.250 1.00 0.00 C ATOM 534 O ALA A 33 0.276 14.134 1.184 1.00 0.00 O ATOM 535 CB ALA A 33 0.793 17.113 3.147 1.00 0.00 C ATOM 0 H ALA A 33 -1.545 16.693 3.813 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.128 16.571 1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.804 17.057 2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.437 18.142 3.093 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.800 16.786 4.187 1.00 0.00 H new ATOM 541 N ARG A 34 0.798 14.187 3.381 1.00 0.00 N ATOM 542 CA ARG A 34 1.186 12.768 3.545 1.00 0.00 C ATOM 543 C ARG A 34 1.377 12.458 5.041 1.00 0.00 C ATOM 544 O ARG A 34 2.455 12.644 5.603 1.00 0.00 O ATOM 545 CB ARG A 34 2.451 12.422 2.733 1.00 0.00 C ATOM 546 CG ARG A 34 2.799 10.933 2.855 1.00 0.00 C ATOM 547 CD ARG A 34 3.105 10.265 1.515 1.00 0.00 C ATOM 548 NE ARG A 34 4.486 10.513 1.060 1.00 0.00 N ATOM 549 CZ ARG A 34 5.065 9.928 0.007 1.00 0.00 C ATOM 550 NH1 ARG A 34 4.400 9.089 -0.778 1.00 0.00 N ATOM 551 NH2 ARG A 34 6.329 10.184 -0.296 1.00 0.00 N ATOM 0 H ARG A 34 0.909 14.726 4.240 1.00 0.00 H new ATOM 0 HA ARG A 34 0.385 12.142 3.152 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.294 12.677 1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.289 13.024 3.086 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.662 10.823 3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.968 10.412 3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.943 9.191 1.603 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.407 10.632 0.762 1.00 0.00 H new ATOM 0 HE ARG A 34 5.043 11.183 1.590 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.421 8.876 -0.584 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.868 8.657 -1.575 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.869 10.833 0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.762 9.732 -1.102 1.00 0.00 H new ATOM 565 N LEU A 35 0.267 12.067 5.669 1.00 0.00 N ATOM 566 CA LEU A 35 0.190 11.734 7.113 1.00 0.00 C ATOM 567 C LEU A 35 0.977 12.722 8.009 1.00 0.00 C ATOM 568 O LEU A 35 0.832 13.920 7.781 1.00 0.00 O ATOM 569 CB LEU A 35 0.399 10.222 7.357 1.00 0.00 C ATOM 570 CG LEU A 35 1.510 9.523 6.557 1.00 0.00 C ATOM 571 CD1 LEU A 35 2.880 9.662 7.217 1.00 0.00 C ATOM 572 CD2 LEU A 35 1.162 8.049 6.348 1.00 0.00 C ATOM 0 H LEU A 35 -0.627 11.967 5.189 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.829 11.904 7.460 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.606 10.077 8.417 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.541 9.713 7.143 1.00 0.00 H new ATOM 0 HG LEU A 35 1.573 10.019 5.589 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.629 9.151 6.612 1.00 0.00 H new ATOM 0 HD12 LEU A 35 3.139 10.718 7.299 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.852 9.217 8.212 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.956 7.565 5.780 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.057 7.559 7.316 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.224 7.971 5.799 1.00 0.00 H new ATOM 584 N ARG A 36 1.596 12.266 9.106 1.00 0.00 N ATOM 585 CA ARG A 36 2.517 13.073 9.953 1.00 0.00 C ATOM 586 C ARG A 36 1.990 14.480 10.312 1.00 0.00 C ATOM 587 O ARG A 36 2.307 15.480 9.670 1.00 0.00 O ATOM 588 CB ARG A 36 3.898 13.158 9.287 1.00 0.00 C ATOM 589 CG ARG A 36 4.733 11.886 9.459 1.00 0.00 C ATOM 590 CD ARG A 36 5.802 11.821 8.364 1.00 0.00 C ATOM 591 NE ARG A 36 7.152 11.616 8.918 1.00 0.00 N ATOM 592 CZ ARG A 36 7.954 12.558 9.423 1.00 0.00 C ATOM 593 NH1 ARG A 36 7.607 13.839 9.458 1.00 0.00 N ATOM 594 NH2 ARG A 36 9.159 12.233 9.866 1.00 0.00 N ATOM 0 H ARG A 36 1.476 11.311 9.445 1.00 0.00 H new ATOM 0 HA ARG A 36 2.592 12.548 10.906 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.769 13.358 8.223 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.445 14.003 9.707 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.204 11.878 10.442 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.090 11.007 9.407 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.566 11.009 7.676 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.784 12.745 7.786 1.00 0.00 H new ATOM 0 HE ARG A 36 7.510 10.661 8.916 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.701 14.132 9.092 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.246 14.530 9.851 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.474 11.264 9.822 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.772 12.952 10.252 1.00 0.00 H new ATOM 608 N LEU A 37 1.283 14.539 11.441 1.00 0.00 N ATOM 609 CA LEU A 37 0.462 15.704 11.863 1.00 0.00 C ATOM 610 C LEU A 37 -0.676 16.057 10.881 1.00 0.00 C ATOM 611 O LEU A 37 -0.459 16.872 9.953 1.00 0.00 O ATOM 612 CB LEU A 37 1.274 16.963 12.222 1.00 0.00 C ATOM 613 CG LEU A 37 1.899 16.939 13.621 1.00 0.00 C ATOM 614 CD1 LEU A 37 3.264 16.246 13.629 1.00 0.00 C ATOM 615 CD2 LEU A 37 1.997 18.367 14.162 1.00 0.00 C ATOM 0 H LEU A 37 1.256 13.769 12.110 1.00 0.00 H new ATOM 0 HA LEU A 37 0.002 15.352 12.786 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.067 17.090 11.486 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.623 17.834 12.143 1.00 0.00 H new ATOM 0 HG LEU A 37 1.253 16.354 14.275 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.669 16.252 14.641 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.151 15.216 13.290 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.945 16.775 12.962 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.442 18.349 15.157 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.619 18.966 13.497 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.000 18.804 14.218 1.00 0.00 H new HETATM 627 N NH2 A 38 -0.742 14.758 10.707 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 -2.221 -0.474 -0.105 1.00 0.35 CD