USER MOD reduce.3.24.130724 H: found=0, std=0, add=414, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 416 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 10 SER OG : rot -52:sc= -0.415! USER MOD Single : A 13 ASN :FLIP amide:sc= -0.0574 F(o=-0.58,f=-0.057) USER MOD Single : A 20 THR OG1 : rot -70:sc= -0.253! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.555 X(o=-0.55,f=-0.55) USER MOD Single : A 28 GLN : amide:sc= -3.25! C(o=-3.2!,f=-3.4!) USER MOD Single : A 37 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.4) USER MOD Single : A 41 MET CE :methyl 164:sc= -4.12! (180deg=-4.62!) USER MOD Single : A 42 LYS NZ :NH3+ 169:sc= -0.0086 (180deg=-0.127) USER MOD Single : A 45 THR OG1 : rot -37:sc= -2.94! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -9.83! C(o=-11!,f=-9.8!) USER MOD Single : A 63 SER OG : rot 67:sc= 0.727 USER MOD Single : A 69 ASN : amide:sc=-0.00637 K(o=-0.0064,f=-0.59) USER MOD Single : A 72 HIS : no HE2:sc= -2.39! C(o=-2.4!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 35 N GLU A 4 -1.154 6.599 4.040 1.00 0.00 N ATOM 36 CA GLU A 4 -1.384 8.035 3.913 1.00 0.00 C ATOM 37 C GLU A 4 -0.081 8.781 3.636 1.00 0.00 C ATOM 38 O GLU A 4 0.069 9.421 2.595 1.00 0.00 O ATOM 39 CB GLU A 4 -2.042 8.580 5.182 1.00 0.00 C ATOM 40 CG GLU A 4 -3.331 7.864 5.552 1.00 0.00 C ATOM 41 CD GLU A 4 -4.459 8.824 5.876 1.00 0.00 C ATOM 42 OE1 GLU A 4 -5.114 9.311 4.930 1.00 0.00 O ATOM 43 OE2 GLU A 4 -4.689 9.088 7.075 1.00 0.00 O ATOM 0 HA GLU A 4 -2.053 8.195 3.067 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.339 8.497 6.011 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.251 9.641 5.046 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.634 7.219 4.727 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.150 7.219 6.412 1.00 0.00 H new ATOM 50 N GLU A 5 0.858 8.695 4.573 1.00 0.00 N ATOM 51 CA GLU A 5 2.146 9.362 4.429 1.00 0.00 C ATOM 52 C GLU A 5 2.980 8.699 3.337 1.00 0.00 C ATOM 53 O GLU A 5 2.484 7.852 2.593 1.00 0.00 O ATOM 54 CB GLU A 5 2.906 9.338 5.756 1.00 0.00 C ATOM 55 CG GLU A 5 2.247 10.164 6.849 1.00 0.00 C ATOM 56 CD GLU A 5 3.228 11.074 7.562 1.00 0.00 C ATOM 57 OE1 GLU A 5 4.319 10.595 7.935 1.00 0.00 O ATOM 58 OE2 GLU A 5 2.904 12.266 7.747 1.00 0.00 O ATOM 0 H GLU A 5 0.750 8.169 5.441 1.00 0.00 H new ATOM 0 HA GLU A 5 1.964 10.398 4.143 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.995 8.306 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.918 9.708 5.592 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.449 10.766 6.414 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.783 9.496 7.575 1.00 0.00 H new ATOM 65 N CYS A 6 4.246 9.091 3.241 1.00 0.00 N ATOM 66 CA CYS A 6 5.141 8.535 2.234 1.00 0.00 C ATOM 67 C CYS A 6 4.472 8.533 0.868 1.00 0.00 C ATOM 68 O CYS A 6 3.692 7.638 0.548 1.00 0.00 O ATOM 69 CB CYS A 6 5.556 7.114 2.613 1.00 0.00 C ATOM 70 SG CYS A 6 6.522 6.250 1.330 1.00 0.00 S ATOM 0 H CYS A 6 4.674 9.790 3.847 1.00 0.00 H new ATOM 0 HA CYS A 6 6.032 9.161 2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.143 7.152 3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.661 6.532 2.831 1.00 0.00 H new ATOM 75 N ASP A 7 4.782 9.542 0.069 1.00 0.00 N ATOM 76 CA ASP A 7 4.212 9.664 -1.266 1.00 0.00 C ATOM 77 C ASP A 7 5.215 9.228 -2.324 1.00 0.00 C ATOM 78 O ASP A 7 5.519 9.980 -3.250 1.00 0.00 O ATOM 79 CB ASP A 7 3.776 11.107 -1.527 1.00 0.00 C ATOM 80 CG ASP A 7 2.770 11.602 -0.507 1.00 0.00 C ATOM 81 OD1 ASP A 7 1.710 10.959 -0.359 1.00 0.00 O ATOM 82 OD2 ASP A 7 3.042 12.634 0.143 1.00 0.00 O ATOM 0 H ASP A 7 5.427 10.291 0.322 1.00 0.00 H new ATOM 0 HA ASP A 7 3.341 9.012 -1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.652 11.756 -1.514 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.342 11.177 -2.524 1.00 0.00 H new ATOM 87 N CYS A 8 5.733 8.012 -2.183 1.00 0.00 N ATOM 88 CA CYS A 8 6.705 7.494 -3.134 1.00 0.00 C ATOM 89 C CYS A 8 6.064 6.542 -4.146 1.00 0.00 C ATOM 90 O CYS A 8 6.701 6.168 -5.129 1.00 0.00 O ATOM 91 CB CYS A 8 7.830 6.743 -2.429 1.00 0.00 C ATOM 92 SG CYS A 8 8.942 7.737 -1.382 1.00 0.00 S ATOM 0 H CYS A 8 5.497 7.372 -1.424 1.00 0.00 H new ATOM 0 HA CYS A 8 7.106 8.364 -3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.384 5.964 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.433 6.242 -3.187 1.00 0.00 H new ATOM 97 N GLY A 9 4.818 6.128 -3.905 1.00 0.00 N ATOM 98 CA GLY A 9 4.172 5.211 -4.834 1.00 0.00 C ATOM 99 C GLY A 9 2.818 4.702 -4.366 1.00 0.00 C ATOM 100 O GLY A 9 2.078 5.413 -3.686 1.00 0.00 O ATOM 0 H GLY A 9 4.255 6.404 -3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.047 5.712 -5.794 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.830 4.358 -5.002 1.00 0.00 H new ATOM 104 N SER A 10 2.492 3.464 -4.752 1.00 0.00 N ATOM 105 CA SER A 10 1.220 2.849 -4.397 1.00 0.00 C ATOM 106 C SER A 10 1.246 1.363 -4.767 1.00 0.00 C ATOM 107 O SER A 10 2.313 0.816 -5.046 1.00 0.00 O ATOM 108 CB SER A 10 0.084 3.582 -5.118 1.00 0.00 C ATOM 109 OG SER A 10 0.333 4.976 -5.168 1.00 0.00 O ATOM 0 H SER A 10 3.100 2.869 -5.314 1.00 0.00 H new ATOM 0 HA SER A 10 1.053 2.927 -3.323 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.022 3.191 -6.130 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.859 3.395 -4.604 1.00 0.00 H new ATOM 0 HG SER A 10 0.539 5.304 -4.268 1.00 0.00 H new ATOM 115 N PRO A 11 0.089 0.675 -4.770 1.00 0.00 N ATOM 116 CA PRO A 11 0.036 -0.749 -5.102 1.00 0.00 C ATOM 117 C PRO A 11 0.690 -1.057 -6.437 1.00 0.00 C ATOM 118 O PRO A 11 0.072 -0.924 -7.493 1.00 0.00 O ATOM 119 CB PRO A 11 -1.458 -1.061 -5.161 1.00 0.00 C ATOM 120 CG PRO A 11 -2.101 -0.013 -4.325 1.00 0.00 C ATOM 121 CD PRO A 11 -1.240 1.214 -4.446 1.00 0.00 C ATOM 0 HA PRO A 11 0.577 -1.349 -4.370 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.828 -1.031 -6.186 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.669 -2.058 -4.775 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.116 0.189 -4.668 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.174 -0.335 -3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.603 1.882 -5.227 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.225 1.786 -3.518 1.00 0.00 H new ATOM 129 N GLY A 12 1.949 -1.458 -6.381 1.00 0.00 N ATOM 130 CA GLY A 12 2.679 -1.769 -7.594 1.00 0.00 C ATOM 131 C GLY A 12 3.915 -0.914 -7.714 1.00 0.00 C ATOM 132 O GLY A 12 4.845 -1.238 -8.452 1.00 0.00 O ATOM 0 H GLY A 12 2.480 -1.574 -5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.959 -2.822 -7.594 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.037 -1.610 -8.460 1.00 0.00 H new ATOM 136 N ASN A 13 3.922 0.177 -6.960 1.00 0.00 N ATOM 137 CA ASN A 13 5.044 1.093 -6.943 1.00 0.00 C ATOM 138 C ASN A 13 5.504 1.312 -5.509 1.00 0.00 C ATOM 139 O ASN A 13 5.646 2.448 -5.059 1.00 0.00 O ATOM 140 CB ASN A 13 4.662 2.426 -7.590 1.00 0.00 C ATOM 141 CG ASN A 13 3.886 2.239 -8.878 1.00 0.00 C ATOM 142 OD1 ASN A 13 2.608 1.900 -8.755 1.00 0.00 O flip ATOM 143 ND2 ASN A 13 4.428 2.398 -9.972 1.00 0.00 N flip ATOM 0 H ASN A 13 3.152 0.447 -6.348 1.00 0.00 H new ATOM 0 HA ASN A 13 5.862 0.659 -7.518 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.064 3.009 -6.890 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.566 3.001 -7.793 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.413 2.659 -10.020 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.892 2.269 -10.830 1.00 0.00 H new ATOM 150 N PRO A 14 5.766 0.210 -4.784 1.00 0.00 N ATOM 151 CA PRO A 14 6.235 0.210 -3.418 1.00 0.00 C ATOM 152 C PRO A 14 6.758 1.555 -2.961 1.00 0.00 C ATOM 153 O PRO A 14 7.817 1.998 -3.402 1.00 0.00 O ATOM 154 CB PRO A 14 7.357 -0.823 -3.519 1.00 0.00 C ATOM 155 CG PRO A 14 6.904 -1.775 -4.596 1.00 0.00 C ATOM 156 CD PRO A 14 5.672 -1.171 -5.233 1.00 0.00 C ATOM 0 HA PRO A 14 5.457 -0.009 -2.686 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.306 -0.353 -3.779 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.506 -1.340 -2.571 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.690 -1.920 -5.338 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.679 -2.755 -4.175 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.690 -1.252 -6.320 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.755 -1.652 -4.892 1.00 0.00 H new ATOM 164 N CYS A 15 5.998 2.196 -2.074 1.00 0.00 N ATOM 165 CA CYS A 15 6.364 3.497 -1.536 1.00 0.00 C ATOM 166 C CYS A 15 7.873 3.682 -1.530 1.00 0.00 C ATOM 167 O CYS A 15 8.551 3.362 -0.555 1.00 0.00 O ATOM 168 CB CYS A 15 5.807 3.676 -0.121 1.00 0.00 C ATOM 169 SG CYS A 15 5.113 5.332 0.192 1.00 0.00 S ATOM 0 H CYS A 15 5.118 1.828 -1.713 1.00 0.00 H new ATOM 0 HA CYS A 15 5.927 4.257 -2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.032 2.929 0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.602 3.483 0.599 1.00 0.00 H new ATOM 174 N CYS A 16 8.370 4.213 -2.638 1.00 0.00 N ATOM 175 CA CYS A 16 9.785 4.494 -2.830 1.00 0.00 C ATOM 176 C CYS A 16 10.542 3.314 -3.422 1.00 0.00 C ATOM 177 O CYS A 16 10.816 2.321 -2.758 1.00 0.00 O ATOM 178 CB CYS A 16 10.437 5.029 -1.546 1.00 0.00 C ATOM 179 SG CYS A 16 10.765 6.832 -1.584 1.00 0.00 S ATOM 0 H CYS A 16 7.793 4.464 -3.441 1.00 0.00 H new ATOM 0 HA CYS A 16 9.850 5.290 -3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.789 4.804 -0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.376 4.501 -1.378 1.00 0.00 H new ATOM 184 N ASP A 17 10.866 3.457 -4.707 1.00 0.00 N ATOM 185 CA ASP A 17 11.586 2.440 -5.460 1.00 0.00 C ATOM 186 C ASP A 17 12.147 3.046 -6.744 1.00 0.00 C ATOM 187 O ASP A 17 11.495 3.006 -7.787 1.00 0.00 O ATOM 188 CB ASP A 17 10.650 1.282 -5.801 1.00 0.00 C ATOM 189 CG ASP A 17 9.431 1.733 -6.582 1.00 0.00 C ATOM 190 OD1 ASP A 17 8.741 2.666 -6.119 1.00 0.00 O ATOM 191 OD2 ASP A 17 9.165 1.152 -7.655 1.00 0.00 O ATOM 0 H ASP A 17 10.634 4.286 -5.254 1.00 0.00 H new ATOM 0 HA ASP A 17 12.409 2.065 -4.852 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.195 0.537 -6.381 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.328 0.795 -4.880 1.00 0.00 H new ATOM 196 N ALA A 18 13.351 3.614 -6.649 1.00 0.00 N ATOM 197 CA ALA A 18 14.014 4.250 -7.784 1.00 0.00 C ATOM 198 C ALA A 18 13.528 3.680 -9.105 1.00 0.00 C ATOM 199 O ALA A 18 13.284 4.416 -10.061 1.00 0.00 O ATOM 200 CB ALA A 18 15.523 4.093 -7.666 1.00 0.00 C ATOM 0 H ALA A 18 13.891 3.645 -5.784 1.00 0.00 H new ATOM 0 HA ALA A 18 13.762 5.310 -7.767 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.006 4.571 -8.518 1.00 0.00 H new ATOM 0 HB2 ALA A 18 15.867 4.562 -6.744 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.779 3.033 -7.652 1.00 0.00 H new ATOM 206 N ALA A 19 13.392 2.364 -9.151 1.00 0.00 N ATOM 207 CA ALA A 19 12.937 1.698 -10.360 1.00 0.00 C ATOM 208 C ALA A 19 12.629 0.221 -10.118 1.00 0.00 C ATOM 209 O ALA A 19 12.610 -0.577 -11.055 1.00 0.00 O ATOM 210 CB ALA A 19 13.990 1.851 -11.438 1.00 0.00 C ATOM 0 H ALA A 19 13.589 1.739 -8.369 1.00 0.00 H new ATOM 0 HA ALA A 19 12.007 2.168 -10.681 1.00 0.00 H new ATOM 0 HB1 ALA A 19 13.654 1.353 -12.348 1.00 0.00 H new ATOM 0 HB2 ALA A 19 14.151 2.910 -11.642 1.00 0.00 H new ATOM 0 HB3 ALA A 19 14.924 1.400 -11.101 1.00 0.00 H new ATOM 216 N THR A 20 12.388 -0.141 -8.861 1.00 0.00 N ATOM 217 CA THR A 20 12.084 -1.524 -8.513 1.00 0.00 C ATOM 218 C THR A 20 11.659 -1.631 -7.055 1.00 0.00 C ATOM 219 O THR A 20 12.352 -1.129 -6.169 1.00 0.00 O ATOM 220 CB THR A 20 13.299 -2.415 -8.765 1.00 0.00 C ATOM 221 OG1 THR A 20 14.216 -1.779 -9.637 1.00 0.00 O ATOM 222 CG2 THR A 20 12.939 -3.754 -9.369 1.00 0.00 C ATOM 0 H THR A 20 12.397 0.502 -8.069 1.00 0.00 H new ATOM 0 HA THR A 20 11.260 -1.859 -9.143 1.00 0.00 H new ATOM 0 HB THR A 20 13.744 -2.585 -7.785 1.00 0.00 H new ATOM 0 HG1 THR A 20 13.836 -1.741 -10.540 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.846 -4.339 -9.523 1.00 0.00 H new ATOM 0 HG22 THR A 20 12.272 -4.290 -8.694 1.00 0.00 H new ATOM 0 HG23 THR A 20 12.440 -3.599 -10.326 1.00 0.00 H new ATOM 230 N CYS A 21 10.526 -2.290 -6.810 1.00 0.00 N ATOM 231 CA CYS A 21 10.020 -2.460 -5.450 1.00 0.00 C ATOM 232 C CYS A 21 11.177 -2.557 -4.457 1.00 0.00 C ATOM 233 O CYS A 21 11.784 -3.615 -4.300 1.00 0.00 O ATOM 234 CB CYS A 21 9.130 -3.712 -5.356 1.00 0.00 C ATOM 235 SG CYS A 21 7.922 -3.890 -6.717 1.00 0.00 S ATOM 0 H CYS A 21 9.944 -2.713 -7.533 1.00 0.00 H new ATOM 0 HA CYS A 21 9.417 -1.587 -5.198 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.769 -4.595 -5.337 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.590 -3.688 -4.409 1.00 0.00 H new ATOM 240 N LYS A 22 11.488 -1.435 -3.805 1.00 0.00 N ATOM 241 CA LYS A 22 12.583 -1.388 -2.840 1.00 0.00 C ATOM 242 C LYS A 22 12.601 -0.066 -2.068 1.00 0.00 C ATOM 243 O LYS A 22 12.728 1.008 -2.656 1.00 0.00 O ATOM 244 CB LYS A 22 13.920 -1.586 -3.553 1.00 0.00 C ATOM 245 CG LYS A 22 14.905 -2.438 -2.770 1.00 0.00 C ATOM 246 CD LYS A 22 14.891 -3.881 -3.244 1.00 0.00 C ATOM 247 CE LYS A 22 16.294 -4.461 -3.305 1.00 0.00 C ATOM 248 NZ LYS A 22 16.391 -5.761 -2.586 1.00 0.00 N ATOM 0 H LYS A 22 10.997 -0.550 -3.929 1.00 0.00 H new ATOM 0 HA LYS A 22 12.426 -2.194 -2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.740 -2.051 -4.522 1.00 0.00 H new ATOM 0 HB3 LYS A 22 14.368 -0.611 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.909 -2.028 -2.878 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.658 -2.400 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.278 -4.480 -2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.430 -3.937 -4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.584 -4.600 -4.346 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.999 -3.752 -2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.364 -6.122 -2.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.139 -5.624 -1.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.738 -6.446 -3.017 1.00 0.00 H new ATOM 262 N LEU A 23 12.500 -0.163 -0.746 1.00 0.00 N ATOM 263 CA LEU A 23 12.527 1.008 0.133 1.00 0.00 C ATOM 264 C LEU A 23 12.873 0.605 1.563 1.00 0.00 C ATOM 265 O LEU A 23 12.555 -0.499 2.004 1.00 0.00 O ATOM 266 CB LEU A 23 11.196 1.782 0.119 1.00 0.00 C ATOM 267 CG LEU A 23 9.904 0.957 0.083 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.480 0.677 -1.351 1.00 0.00 C ATOM 269 CD2 LEU A 23 10.049 -0.334 0.871 1.00 0.00 C ATOM 0 H LEU A 23 12.397 -1.050 -0.253 1.00 0.00 H new ATOM 0 HA LEU A 23 13.301 1.670 -0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.166 2.418 1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.199 2.443 -0.748 1.00 0.00 H new ATOM 0 HG LEU A 23 9.120 1.546 0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.561 0.090 -1.351 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.309 1.620 -1.870 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.266 0.120 -1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.116 -0.895 0.825 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.854 -0.933 0.444 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.282 -0.102 1.910 1.00 0.00 H new ATOM 281 N ARG A 24 13.534 1.509 2.280 1.00 0.00 N ATOM 282 CA ARG A 24 13.930 1.251 3.660 1.00 0.00 C ATOM 283 C ARG A 24 12.966 1.911 4.642 1.00 0.00 C ATOM 284 O ARG A 24 13.193 1.894 5.852 1.00 0.00 O ATOM 285 CB ARG A 24 15.352 1.760 3.910 1.00 0.00 C ATOM 286 CG ARG A 24 16.348 1.347 2.838 1.00 0.00 C ATOM 287 CD ARG A 24 17.765 1.300 3.386 1.00 0.00 C ATOM 288 NE ARG A 24 18.426 2.600 3.309 1.00 0.00 N ATOM 289 CZ ARG A 24 19.722 2.782 3.544 1.00 0.00 C ATOM 290 NH1 ARG A 24 20.490 1.752 3.871 1.00 0.00 N ATOM 291 NH2 ARG A 24 20.250 3.995 3.452 1.00 0.00 N ATOM 0 H ARG A 24 13.807 2.427 1.928 1.00 0.00 H new ATOM 0 HA ARG A 24 13.901 0.173 3.819 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.332 2.848 3.975 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.696 1.389 4.875 1.00 0.00 H new ATOM 0 HG2 ARG A 24 16.076 0.368 2.444 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.301 2.049 2.006 1.00 0.00 H new ATOM 0 HD2 ARG A 24 17.741 0.966 4.423 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.345 0.565 2.828 1.00 0.00 H new ATOM 0 HE ARG A 24 17.862 3.413 3.061 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.087 0.818 3.943 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.484 1.894 4.051 1.00 0.00 H new ATOM 0 HH21 ARG A 24 19.662 4.790 3.201 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.244 4.133 3.633 1.00 0.00 H new ATOM 305 N GLN A 25 11.893 2.495 4.117 1.00 0.00 N ATOM 306 CA GLN A 25 10.902 3.162 4.956 1.00 0.00 C ATOM 307 C GLN A 25 9.682 2.274 5.179 1.00 0.00 C ATOM 308 O GLN A 25 8.815 2.587 5.995 1.00 0.00 O ATOM 309 CB GLN A 25 10.475 4.487 4.322 1.00 0.00 C ATOM 310 CG GLN A 25 10.934 5.708 5.102 1.00 0.00 C ATOM 311 CD GLN A 25 12.325 5.541 5.681 1.00 0.00 C ATOM 312 OE1 GLN A 25 12.511 5.563 6.898 1.00 0.00 O ATOM 313 NE2 GLN A 25 13.312 5.372 4.809 1.00 0.00 N ATOM 0 H GLN A 25 11.688 2.520 3.118 1.00 0.00 H new ATOM 0 HA GLN A 25 11.362 3.361 5.924 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.874 4.541 3.309 1.00 0.00 H new ATOM 0 HB3 GLN A 25 9.388 4.507 4.238 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.919 6.579 4.447 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.229 5.904 5.910 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.112 5.360 3.809 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.270 5.254 5.139 1.00 0.00 H new ATOM 322 N GLY A 26 9.625 1.166 4.451 1.00 0.00 N ATOM 323 CA GLY A 26 8.510 0.247 4.586 1.00 0.00 C ATOM 324 C GLY A 26 7.288 0.692 3.808 1.00 0.00 C ATOM 325 O GLY A 26 6.303 1.149 4.384 1.00 0.00 O ATOM 0 H GLY A 26 10.331 0.887 3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.815 -0.741 4.241 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.249 0.151 5.640 1.00 0.00 H new ATOM 329 N ALA A 27 7.358 0.551 2.493 1.00 0.00 N ATOM 330 CA ALA A 27 6.267 0.935 1.608 1.00 0.00 C ATOM 331 C ALA A 27 5.062 0.000 1.750 1.00 0.00 C ATOM 332 O ALA A 27 4.027 0.218 1.121 1.00 0.00 O ATOM 333 CB ALA A 27 6.766 0.935 0.172 1.00 0.00 C ATOM 0 H ALA A 27 8.170 0.168 2.009 1.00 0.00 H new ATOM 0 HA ALA A 27 5.934 1.935 1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.953 1.222 -0.496 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.586 1.646 0.072 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.117 -0.063 -0.091 1.00 0.00 H new ATOM 339 N GLN A 28 5.220 -1.035 2.577 1.00 0.00 N ATOM 340 CA GLN A 28 4.171 -2.037 2.827 1.00 0.00 C ATOM 341 C GLN A 28 2.780 -1.552 2.417 1.00 0.00 C ATOM 342 O GLN A 28 2.237 -1.949 1.387 1.00 0.00 O ATOM 343 CB GLN A 28 4.155 -2.407 4.313 1.00 0.00 C ATOM 344 CG GLN A 28 5.480 -2.938 4.827 1.00 0.00 C ATOM 345 CD GLN A 28 5.684 -2.666 6.305 1.00 0.00 C ATOM 346 OE1 GLN A 28 4.750 -2.767 7.101 1.00 0.00 O ATOM 347 NE2 GLN A 28 6.910 -2.318 6.679 1.00 0.00 N ATOM 0 H GLN A 28 6.081 -1.206 3.096 1.00 0.00 H new ATOM 0 HA GLN A 28 4.410 -2.907 2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.877 -1.527 4.894 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.383 -3.158 4.482 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.530 -4.012 4.649 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.293 -2.483 4.262 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.654 -2.247 5.985 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.108 -2.122 7.660 1.00 0.00 H new ATOM 356 N CYS A 29 2.219 -0.694 3.247 1.00 0.00 N ATOM 357 CA CYS A 29 0.901 -0.125 3.024 1.00 0.00 C ATOM 358 C CYS A 29 0.977 1.374 3.243 1.00 0.00 C ATOM 359 O CYS A 29 0.141 1.969 3.923 1.00 0.00 O ATOM 360 CB CYS A 29 -0.115 -0.750 3.975 1.00 0.00 C ATOM 361 SG CYS A 29 -0.508 -2.483 3.586 1.00 0.00 S ATOM 0 H CYS A 29 2.668 -0.368 4.103 1.00 0.00 H new ATOM 0 HA CYS A 29 0.578 -0.332 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.270 -0.693 4.993 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.033 -0.163 3.949 1.00 0.00 H new ATOM 366 N ALA A 30 2.011 1.966 2.665 1.00 0.00 N ATOM 367 CA ALA A 30 2.250 3.404 2.789 1.00 0.00 C ATOM 368 C ALA A 30 1.138 4.189 2.110 1.00 0.00 C ATOM 369 O ALA A 30 -0.025 3.790 2.181 1.00 0.00 O ATOM 370 CB ALA A 30 3.606 3.758 2.202 1.00 0.00 C ATOM 0 H ALA A 30 2.704 1.473 2.102 1.00 0.00 H new ATOM 0 HA ALA A 30 2.252 3.673 3.845 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.776 4.830 2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.387 3.218 2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.630 3.480 1.148 1.00 0.00 H new ATOM 376 N GLU A 31 1.482 5.289 1.426 1.00 0.00 N ATOM 377 CA GLU A 31 0.470 6.075 0.721 1.00 0.00 C ATOM 378 C GLU A 31 -0.510 5.114 0.074 1.00 0.00 C ATOM 379 O GLU A 31 -1.706 5.383 -0.040 1.00 0.00 O ATOM 380 CB GLU A 31 1.113 6.972 -0.340 1.00 0.00 C ATOM 381 CG GLU A 31 0.108 7.602 -1.292 1.00 0.00 C ATOM 382 CD GLU A 31 0.145 6.979 -2.674 1.00 0.00 C ATOM 383 OE1 GLU A 31 0.932 7.455 -3.519 1.00 0.00 O ATOM 384 OE2 GLU A 31 -0.614 6.016 -2.912 1.00 0.00 O ATOM 0 H GLU A 31 2.434 5.646 1.348 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.047 6.724 1.428 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.676 7.762 0.157 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.828 6.385 -0.916 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.895 7.498 -0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.310 8.670 -1.373 1.00 0.00 H new ATOM 391 N GLY A 32 0.031 3.963 -0.304 1.00 0.00 N ATOM 392 CA GLY A 32 -0.752 2.909 -0.894 1.00 0.00 C ATOM 393 C GLY A 32 -0.098 1.567 -0.660 1.00 0.00 C ATOM 394 O GLY A 32 0.801 1.453 0.173 1.00 0.00 O ATOM 0 H GLY A 32 1.022 3.744 -0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.755 2.911 -0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.861 3.085 -1.964 1.00 0.00 H new ATOM 398 N LEU A 33 -0.550 0.541 -1.363 1.00 0.00 N ATOM 399 CA LEU A 33 0.015 -0.788 -1.171 1.00 0.00 C ATOM 400 C LEU A 33 1.455 -0.898 -1.702 1.00 0.00 C ATOM 401 O LEU A 33 1.929 -0.031 -2.436 1.00 0.00 O ATOM 402 CB LEU A 33 -0.884 -1.850 -1.804 1.00 0.00 C ATOM 403 CG LEU A 33 -0.988 -3.161 -1.020 1.00 0.00 C ATOM 404 CD1 LEU A 33 0.119 -4.112 -1.418 1.00 0.00 C ATOM 405 CD2 LEU A 33 -0.952 -2.900 0.480 1.00 0.00 C ATOM 0 H LEU A 33 -1.293 0.598 -2.060 1.00 0.00 H new ATOM 0 HA LEU A 33 0.063 -0.964 -0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.885 -1.434 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.511 -2.071 -2.804 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.944 -3.624 -1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.026 -5.037 -0.849 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.044 -4.332 -2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.085 -3.653 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.027 -3.846 1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.015 -2.409 0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.788 -2.258 0.758 1.00 0.00 H new ATOM 417 N CYS A 34 2.146 -1.968 -1.289 1.00 0.00 N ATOM 418 CA CYS A 34 3.543 -2.220 -1.669 1.00 0.00 C ATOM 419 C CYS A 34 3.700 -3.497 -2.490 1.00 0.00 C ATOM 420 O CYS A 34 2.737 -4.223 -2.731 1.00 0.00 O ATOM 421 CB CYS A 34 4.400 -2.328 -0.399 1.00 0.00 C ATOM 422 SG CYS A 34 6.144 -1.852 -0.593 1.00 0.00 S ATOM 0 H CYS A 34 1.752 -2.685 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 34 3.871 -1.386 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.954 -1.702 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.359 -3.356 -0.040 1.00 0.00 H new ATOM 427 N CYS A 35 4.938 -3.755 -2.909 1.00 0.00 N ATOM 428 CA CYS A 35 5.263 -4.943 -3.699 1.00 0.00 C ATOM 429 C CYS A 35 6.568 -5.590 -3.228 1.00 0.00 C ATOM 430 O CYS A 35 6.754 -6.800 -3.356 1.00 0.00 O ATOM 431 CB CYS A 35 5.348 -4.588 -5.199 1.00 0.00 C ATOM 432 SG CYS A 35 6.704 -5.408 -6.120 1.00 0.00 S ATOM 0 H CYS A 35 5.738 -3.153 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 35 4.461 -5.667 -3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.401 -4.848 -5.672 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.467 -3.509 -5.294 1.00 0.00 H new ATOM 437 N ASP A 36 7.466 -4.775 -2.701 1.00 0.00 N ATOM 438 CA ASP A 36 8.760 -5.252 -2.224 1.00 0.00 C ATOM 439 C ASP A 36 8.618 -5.988 -0.898 1.00 0.00 C ATOM 440 O ASP A 36 7.519 -6.106 -0.357 1.00 0.00 O ATOM 441 CB ASP A 36 9.719 -4.068 -2.060 1.00 0.00 C ATOM 442 CG ASP A 36 11.173 -4.494 -1.990 1.00 0.00 C ATOM 443 OD1 ASP A 36 11.573 -5.371 -2.784 1.00 0.00 O ATOM 444 OD2 ASP A 36 11.909 -3.956 -1.136 1.00 0.00 O ATOM 0 H ASP A 36 7.324 -3.771 -2.591 1.00 0.00 H new ATOM 0 HA ASP A 36 9.161 -5.949 -2.960 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.586 -3.381 -2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.461 -3.521 -1.153 1.00 0.00 H new ATOM 449 N GLN A 37 9.738 -6.474 -0.369 1.00 0.00 N ATOM 450 CA GLN A 37 9.736 -7.177 0.898 1.00 0.00 C ATOM 451 C GLN A 37 9.081 -6.320 1.973 1.00 0.00 C ATOM 452 O GLN A 37 8.680 -6.832 3.019 1.00 0.00 O ATOM 453 CB GLN A 37 11.163 -7.539 1.312 1.00 0.00 C ATOM 454 CG GLN A 37 11.945 -8.259 0.227 1.00 0.00 C ATOM 455 CD GLN A 37 11.094 -9.249 -0.544 1.00 0.00 C ATOM 456 OE1 GLN A 37 10.635 -8.962 -1.649 1.00 0.00 O ATOM 457 NE2 GLN A 37 10.877 -10.423 0.039 1.00 0.00 N ATOM 0 H GLN A 37 10.657 -6.390 -0.804 1.00 0.00 H new ATOM 0 HA GLN A 37 9.164 -8.097 0.782 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.695 -6.628 1.588 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.126 -8.169 2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.360 -7.526 -0.465 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.787 -8.783 0.678 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.277 -10.619 0.957 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.310 -11.129 -0.431 1.00 0.00 H new ATOM 466 N CYS A 38 8.978 -5.009 1.698 1.00 0.00 N ATOM 467 CA CYS A 38 8.368 -4.053 2.625 1.00 0.00 C ATOM 468 C CYS A 38 7.422 -4.763 3.586 1.00 0.00 C ATOM 469 O CYS A 38 7.480 -4.552 4.796 1.00 0.00 O ATOM 470 CB CYS A 38 7.608 -2.967 1.842 1.00 0.00 C ATOM 471 SG CYS A 38 7.171 -3.448 0.137 1.00 0.00 S ATOM 0 H CYS A 38 9.314 -4.588 0.832 1.00 0.00 H new ATOM 0 HA CYS A 38 9.162 -3.583 3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.695 -2.716 2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.218 -2.064 1.809 1.00 0.00 H new ATOM 476 N ARG A 39 6.569 -5.618 3.022 1.00 0.00 N ATOM 477 CA ARG A 39 5.598 -6.396 3.795 1.00 0.00 C ATOM 478 C ARG A 39 4.238 -5.710 3.789 1.00 0.00 C ATOM 479 O ARG A 39 4.026 -4.756 3.047 1.00 0.00 O ATOM 480 CB ARG A 39 6.099 -6.644 5.232 1.00 0.00 C ATOM 481 CG ARG A 39 5.590 -5.662 6.285 1.00 0.00 C ATOM 482 CD ARG A 39 5.217 -6.379 7.573 1.00 0.00 C ATOM 483 NE ARG A 39 5.810 -5.741 8.744 1.00 0.00 N ATOM 484 CZ ARG A 39 7.101 -5.820 9.051 1.00 0.00 C ATOM 485 NH1 ARG A 39 7.928 -6.513 8.279 1.00 0.00 N ATOM 486 NH2 ARG A 39 7.566 -5.206 10.130 1.00 0.00 N ATOM 0 H ARG A 39 6.531 -5.791 2.018 1.00 0.00 H new ATOM 0 HA ARG A 39 5.485 -7.370 3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.809 -7.652 5.530 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.189 -6.613 5.229 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.357 -4.916 6.491 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.722 -5.128 5.898 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.132 -6.394 7.679 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.547 -7.417 7.519 1.00 0.00 H new ATOM 0 HE ARG A 39 5.200 -5.205 9.361 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.574 -6.987 7.448 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.918 -6.572 8.516 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.933 -4.672 10.726 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.557 -5.267 10.365 1.00 0.00 H new ATOM 500 N PHE A 40 3.316 -6.197 4.608 1.00 0.00 N ATOM 501 CA PHE A 40 1.981 -5.613 4.672 1.00 0.00 C ATOM 502 C PHE A 40 1.261 -6.010 5.957 1.00 0.00 C ATOM 503 O PHE A 40 1.543 -7.055 6.544 1.00 0.00 O ATOM 504 CB PHE A 40 1.170 -6.032 3.444 1.00 0.00 C ATOM 505 CG PHE A 40 1.982 -6.033 2.181 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.778 -7.119 1.850 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.970 -4.938 1.335 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.544 -7.108 0.702 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.731 -4.927 0.185 1.00 0.00 C ATOM 510 CZ PHE A 40 3.520 -6.011 -0.131 1.00 0.00 C ATOM 0 H PHE A 40 3.465 -6.989 5.233 1.00 0.00 H new ATOM 0 HA PHE A 40 2.082 -4.528 4.677 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.761 -7.029 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.324 -5.355 3.325 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.799 -7.983 2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.358 -4.082 1.578 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.162 -7.959 0.457 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.708 -4.068 -0.469 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.119 -6.001 -1.030 1.00 0.00 H new ATOM 520 N MET A 41 0.342 -5.154 6.393 1.00 0.00 N ATOM 521 CA MET A 41 -0.419 -5.382 7.616 1.00 0.00 C ATOM 522 C MET A 41 -1.150 -6.731 7.589 1.00 0.00 C ATOM 523 O MET A 41 -0.550 -7.758 7.273 1.00 0.00 O ATOM 524 CB MET A 41 -1.405 -4.233 7.828 1.00 0.00 C ATOM 525 CG MET A 41 -1.844 -4.066 9.274 1.00 0.00 C ATOM 526 SD MET A 41 -0.537 -3.403 10.324 1.00 0.00 S ATOM 527 CE MET A 41 -0.770 -1.643 10.085 1.00 0.00 C ATOM 0 H MET A 41 0.105 -4.287 5.911 1.00 0.00 H new ATOM 0 HA MET A 41 0.280 -5.416 8.452 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.947 -3.305 7.487 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.285 -4.401 7.207 1.00 0.00 H new ATOM 0 HG2 MET A 41 -2.708 -3.402 9.313 1.00 0.00 H new ATOM 0 HG3 MET A 41 -2.165 -5.031 9.666 1.00 0.00 H new ATOM 0 HE1 MET A 41 -0.243 -1.097 10.867 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.376 -1.353 9.111 1.00 0.00 H new ATOM 0 HE3 MET A 41 -1.833 -1.407 10.132 1.00 0.00 H new ATOM 537 N LYS A 42 -2.444 -6.730 7.928 1.00 0.00 N ATOM 538 CA LYS A 42 -3.231 -7.957 7.947 1.00 0.00 C ATOM 539 C LYS A 42 -4.651 -7.681 8.430 1.00 0.00 C ATOM 540 O LYS A 42 -5.272 -8.526 9.075 1.00 0.00 O ATOM 541 CB LYS A 42 -2.570 -9.001 8.849 1.00 0.00 C ATOM 542 CG LYS A 42 -3.123 -10.404 8.660 1.00 0.00 C ATOM 543 CD LYS A 42 -2.756 -10.968 7.297 1.00 0.00 C ATOM 544 CE LYS A 42 -3.278 -12.384 7.121 1.00 0.00 C ATOM 545 NZ LYS A 42 -4.766 -12.433 7.133 1.00 0.00 N ATOM 0 H LYS A 42 -2.963 -5.892 8.192 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.277 -8.345 6.929 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.498 -9.012 8.653 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.700 -8.705 9.890 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.736 -11.057 9.442 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.208 -10.386 8.768 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.166 -10.328 6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.672 -10.961 7.179 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.909 -12.793 6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.888 -13.017 7.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.085 -13.374 6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.112 -12.246 8.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.142 -11.712 6.484 1.00 0.00 H new ATOM 559 N GLU A 43 -5.157 -6.493 8.117 1.00 0.00 N ATOM 560 CA GLU A 43 -6.501 -6.105 8.520 1.00 0.00 C ATOM 561 C GLU A 43 -6.794 -4.665 8.124 1.00 0.00 C ATOM 562 O GLU A 43 -6.115 -3.742 8.572 1.00 0.00 O ATOM 563 CB GLU A 43 -6.674 -6.278 10.025 1.00 0.00 C ATOM 564 CG GLU A 43 -7.825 -5.472 10.608 1.00 0.00 C ATOM 565 CD GLU A 43 -8.516 -6.186 11.753 1.00 0.00 C ATOM 566 OE1 GLU A 43 -8.372 -7.422 11.855 1.00 0.00 O ATOM 567 OE2 GLU A 43 -9.201 -5.508 12.548 1.00 0.00 O ATOM 0 H GLU A 43 -4.655 -5.782 7.585 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.209 -6.754 8.004 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.835 -7.334 10.244 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.750 -5.986 10.523 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.450 -4.510 10.958 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.552 -5.264 9.823 1.00 0.00 H new ATOM 574 N GLY A 44 -7.814 -4.502 7.286 1.00 0.00 N ATOM 575 CA GLY A 44 -8.229 -3.192 6.811 1.00 0.00 C ATOM 576 C GLY A 44 -7.248 -2.075 7.115 1.00 0.00 C ATOM 577 O GLY A 44 -7.538 -1.201 7.932 1.00 0.00 O ATOM 0 H GLY A 44 -8.372 -5.273 6.920 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.382 -3.242 5.733 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.192 -2.945 7.258 1.00 0.00 H new ATOM 581 N THR A 45 -6.091 -2.085 6.453 1.00 0.00 N ATOM 582 CA THR A 45 -5.100 -1.033 6.680 1.00 0.00 C ATOM 583 C THR A 45 -5.140 0.024 5.564 1.00 0.00 C ATOM 584 O THR A 45 -5.920 0.972 5.644 1.00 0.00 O ATOM 585 CB THR A 45 -3.704 -1.634 6.871 1.00 0.00 C ATOM 586 OG1 THR A 45 -3.798 -3.002 7.222 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.906 -0.943 7.954 1.00 0.00 C ATOM 0 H THR A 45 -5.820 -2.793 5.770 1.00 0.00 H new ATOM 0 HA THR A 45 -5.354 -0.515 7.605 1.00 0.00 H new ATOM 0 HB THR A 45 -3.193 -1.501 5.918 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.568 -3.136 7.813 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.927 -1.414 8.041 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.781 0.109 7.699 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.434 -1.025 8.904 1.00 0.00 H new ATOM 595 N ILE A 46 -4.325 -0.138 4.527 1.00 0.00 N ATOM 596 CA ILE A 46 -4.307 0.809 3.415 1.00 0.00 C ATOM 597 C ILE A 46 -3.799 0.148 2.134 1.00 0.00 C ATOM 598 O ILE A 46 -2.596 0.093 1.879 1.00 0.00 O ATOM 599 CB ILE A 46 -3.463 2.075 3.744 1.00 0.00 C ATOM 600 CG1 ILE A 46 -4.384 3.205 4.200 1.00 0.00 C ATOM 601 CG2 ILE A 46 -2.628 2.542 2.554 1.00 0.00 C ATOM 602 CD1 ILE A 46 -4.656 3.200 5.685 1.00 0.00 C ATOM 0 H ILE A 46 -3.669 -0.914 4.432 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.337 1.129 3.254 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.772 1.807 4.543 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.938 4.160 3.924 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.331 3.129 3.665 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.058 3.428 2.835 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.943 1.748 2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.287 2.784 1.720 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -5.317 4.030 5.937 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.131 2.260 5.965 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.717 3.307 6.227 1.00 0.00 H new ATOM 614 N CYS A 47 -4.731 -0.335 1.325 1.00 0.00 N ATOM 615 CA CYS A 47 -4.391 -0.968 0.062 1.00 0.00 C ATOM 616 C CYS A 47 -4.556 0.008 -1.092 1.00 0.00 C ATOM 617 O CYS A 47 -4.483 -0.382 -2.257 1.00 0.00 O ATOM 618 CB CYS A 47 -5.260 -2.181 -0.178 1.00 0.00 C ATOM 619 SG CYS A 47 -4.371 -3.529 -0.982 1.00 0.00 S ATOM 0 H CYS A 47 -5.731 -0.300 1.523 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.348 -1.281 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.658 -2.531 0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.113 -1.895 -0.794 1.00 0.00 H new ATOM 624 N ARG A 48 -4.779 1.271 -0.741 1.00 0.00 N ATOM 625 CA ARG A 48 -4.963 2.353 -1.711 1.00 0.00 C ATOM 626 C ARG A 48 -4.701 1.919 -3.150 1.00 0.00 C ATOM 627 O ARG A 48 -3.559 1.932 -3.602 1.00 0.00 O ATOM 628 CB ARG A 48 -4.006 3.490 -1.372 1.00 0.00 C ATOM 629 CG ARG A 48 -4.059 3.929 0.083 1.00 0.00 C ATOM 630 CD ARG A 48 -4.565 5.356 0.218 1.00 0.00 C ATOM 631 NE ARG A 48 -5.057 5.637 1.564 1.00 0.00 N ATOM 632 CZ ARG A 48 -6.109 5.031 2.105 1.00 0.00 C ATOM 633 NH1 ARG A 48 -6.776 4.115 1.416 1.00 0.00 N ATOM 634 NH2 ARG A 48 -6.495 5.340 3.335 1.00 0.00 N ATOM 0 H ARG A 48 -4.838 1.578 0.230 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.005 2.665 -1.645 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.989 3.179 -1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.235 4.345 -2.008 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.709 3.257 0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.065 3.851 0.524 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.761 6.050 -0.026 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.364 5.527 -0.503 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.566 6.337 2.120 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.482 3.875 0.469 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -7.583 3.651 1.833 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.984 6.044 3.868 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.303 4.874 3.748 1.00 0.00 H new ATOM 648 N ARG A 49 -5.759 1.558 -3.878 1.00 0.00 N ATOM 649 CA ARG A 49 -5.596 1.146 -5.274 1.00 0.00 C ATOM 650 C ARG A 49 -5.207 2.338 -6.142 1.00 0.00 C ATOM 651 O ARG A 49 -4.795 2.176 -7.291 1.00 0.00 O ATOM 652 CB ARG A 49 -6.866 0.489 -5.831 1.00 0.00 C ATOM 653 CG ARG A 49 -8.121 0.764 -5.024 1.00 0.00 C ATOM 654 CD ARG A 49 -9.376 0.465 -5.828 1.00 0.00 C ATOM 655 NE ARG A 49 -10.533 1.204 -5.331 1.00 0.00 N ATOM 656 CZ ARG A 49 -11.637 1.407 -6.042 1.00 0.00 C ATOM 657 NH1 ARG A 49 -11.730 0.929 -7.276 1.00 0.00 N ATOM 658 NH2 ARG A 49 -12.649 2.088 -5.521 1.00 0.00 N ATOM 0 H ARG A 49 -6.719 1.542 -3.534 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.797 0.405 -5.299 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.022 0.837 -6.852 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -6.710 -0.589 -5.882 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -8.114 0.156 -4.119 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -8.130 1.807 -4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.205 0.719 -6.874 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.585 -0.604 -5.790 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.492 1.585 -4.386 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.954 0.405 -7.680 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.578 1.085 -7.821 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.581 2.457 -4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -13.495 2.243 -6.069 1.00 0.00 H new ATOM 756 N ASP A 56 -9.169 3.858 -3.580 1.00 0.00 N ATOM 757 CA ASP A 56 -8.420 3.499 -2.380 1.00 0.00 C ATOM 758 C ASP A 56 -8.713 2.060 -1.982 1.00 0.00 C ATOM 759 O ASP A 56 -9.216 1.279 -2.783 1.00 0.00 O ATOM 760 CB ASP A 56 -8.779 4.440 -1.229 1.00 0.00 C ATOM 761 CG ASP A 56 -8.890 5.885 -1.674 1.00 0.00 C ATOM 762 OD1 ASP A 56 -9.936 6.250 -2.251 1.00 0.00 O ATOM 763 OD2 ASP A 56 -7.930 6.651 -1.447 1.00 0.00 O ATOM 0 HA ASP A 56 -7.356 3.595 -2.597 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.725 4.125 -0.788 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.022 4.360 -0.449 1.00 0.00 H new ATOM 768 N ASP A 57 -8.400 1.725 -0.740 1.00 0.00 N ATOM 769 CA ASP A 57 -8.636 0.381 -0.218 1.00 0.00 C ATOM 770 C ASP A 57 -7.862 0.161 1.076 1.00 0.00 C ATOM 771 O ASP A 57 -7.125 1.042 1.525 1.00 0.00 O ATOM 772 CB ASP A 57 -8.254 -0.684 -1.248 1.00 0.00 C ATOM 773 CG ASP A 57 -9.442 -1.156 -2.064 1.00 0.00 C ATOM 774 OD1 ASP A 57 -10.539 -1.303 -1.485 1.00 0.00 O ATOM 775 OD2 ASP A 57 -9.276 -1.378 -3.281 1.00 0.00 O ATOM 0 H ASP A 57 -7.979 2.367 -0.068 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.702 0.289 -0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.494 -0.281 -1.918 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.807 -1.536 -0.736 1.00 0.00 H new ATOM 780 N TYR A 58 -8.038 -1.014 1.680 1.00 0.00 N ATOM 781 CA TYR A 58 -7.365 -1.337 2.936 1.00 0.00 C ATOM 782 C TYR A 58 -6.588 -2.654 2.855 1.00 0.00 C ATOM 783 O TYR A 58 -6.915 -3.537 2.062 1.00 0.00 O ATOM 784 CB TYR A 58 -8.388 -1.404 4.065 1.00 0.00 C ATOM 785 CG TYR A 58 -9.128 -0.107 4.289 1.00 0.00 C ATOM 786 CD1 TYR A 58 -9.848 0.490 3.262 1.00 0.00 C ATOM 787 CD2 TYR A 58 -9.104 0.522 5.526 1.00 0.00 C ATOM 788 CE1 TYR A 58 -10.524 1.679 3.463 1.00 0.00 C ATOM 789 CE2 TYR A 58 -9.777 1.711 5.735 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.485 2.285 4.701 1.00 0.00 C ATOM 791 OH TYR A 58 -11.157 3.469 4.905 1.00 0.00 O ATOM 0 H TYR A 58 -8.639 -1.755 1.321 1.00 0.00 H new ATOM 0 HA TYR A 58 -6.642 -0.546 3.135 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.109 -2.191 3.844 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.881 -1.687 4.987 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.880 0.018 2.291 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -8.550 0.075 6.339 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -11.080 2.131 2.655 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.748 2.188 6.704 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.029 3.762 5.831 1.00 0.00 H new ATOM 801 N CYS A 59 -5.545 -2.760 3.680 1.00 0.00 N ATOM 802 CA CYS A 59 -4.685 -3.945 3.712 1.00 0.00 C ATOM 803 C CYS A 59 -5.183 -5.027 4.666 1.00 0.00 C ATOM 804 O CYS A 59 -5.748 -4.749 5.724 1.00 0.00 O ATOM 805 CB CYS A 59 -3.269 -3.561 4.123 1.00 0.00 C ATOM 806 SG CYS A 59 -2.444 -2.407 2.989 1.00 0.00 S ATOM 0 H CYS A 59 -5.273 -2.032 4.341 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.703 -4.353 2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.301 -3.114 5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.668 -4.467 4.200 1.00 0.00 H new ATOM 811 N ASN A 60 -4.924 -6.266 4.266 1.00 0.00 N ATOM 812 CA ASN A 60 -5.278 -7.461 5.023 1.00 0.00 C ATOM 813 C ASN A 60 -4.317 -8.581 4.631 1.00 0.00 C ATOM 814 O ASN A 60 -3.123 -8.504 4.913 1.00 0.00 O ATOM 815 CB ASN A 60 -6.733 -7.860 4.760 1.00 0.00 C ATOM 816 CG ASN A 60 -7.702 -6.872 5.370 1.00 0.00 C ATOM 817 OD1 ASN A 60 -7.769 -5.686 4.784 1.00 0.00 O flip ATOM 818 ND2 ASN A 60 -8.385 -7.172 6.348 1.00 0.00 N flip ATOM 0 H ASN A 60 -4.451 -6.473 3.386 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.190 -7.264 6.091 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -6.905 -7.922 3.685 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.918 -8.853 5.171 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.299 -8.099 6.765 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -9.038 -6.494 6.741 1.00 0.00 H new ATOM 825 N GLY A 61 -4.806 -9.589 3.925 1.00 0.00 N ATOM 826 CA GLY A 61 -3.917 -10.640 3.468 1.00 0.00 C ATOM 827 C GLY A 61 -2.972 -10.112 2.398 1.00 0.00 C ATOM 828 O GLY A 61 -2.068 -10.811 1.943 1.00 0.00 O ATOM 0 H GLY A 61 -5.786 -9.699 3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.343 -11.029 4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -4.500 -11.470 3.069 1.00 0.00 H new ATOM 832 N ILE A 62 -3.211 -8.858 2.004 1.00 0.00 N ATOM 833 CA ILE A 62 -2.433 -8.158 0.987 1.00 0.00 C ATOM 834 C ILE A 62 -0.920 -8.305 1.149 1.00 0.00 C ATOM 835 O ILE A 62 -0.275 -7.529 1.851 1.00 0.00 O ATOM 836 CB ILE A 62 -2.794 -6.656 0.980 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.240 -5.898 2.203 1.00 0.00 C ATOM 838 CG2 ILE A 62 -4.301 -6.480 0.916 1.00 0.00 C ATOM 839 CD1 ILE A 62 -1.981 -6.730 3.451 1.00 0.00 C ATOM 0 H ILE A 62 -3.966 -8.293 2.393 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.697 -8.628 0.040 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.326 -6.228 0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.306 -5.416 1.913 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -2.941 -5.104 2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.543 -5.417 0.912 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.683 -6.943 0.006 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.760 -6.953 1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.594 -6.088 4.242 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.912 -7.191 3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -1.251 -7.508 3.225 1.00 0.00 H new ATOM 851 N SER A 63 -0.345 -9.273 0.459 1.00 0.00 N ATOM 852 CA SER A 63 1.092 -9.471 0.512 1.00 0.00 C ATOM 853 C SER A 63 1.740 -8.820 -0.699 1.00 0.00 C ATOM 854 O SER A 63 2.675 -9.360 -1.290 1.00 0.00 O ATOM 855 CB SER A 63 1.424 -10.952 0.572 1.00 0.00 C ATOM 856 OG SER A 63 1.361 -11.547 -0.713 1.00 0.00 O ATOM 0 H SER A 63 -0.846 -9.929 -0.140 1.00 0.00 H new ATOM 0 HA SER A 63 1.485 -9.004 1.415 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.422 -11.086 0.989 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.728 -11.456 1.243 1.00 0.00 H new ATOM 0 HG SER A 63 2.074 -11.183 -1.278 1.00 0.00 H new ATOM 862 N ALA A 64 1.201 -7.653 -1.044 1.00 0.00 N ATOM 863 CA ALA A 64 1.645 -6.845 -2.177 1.00 0.00 C ATOM 864 C ALA A 64 0.522 -6.701 -3.196 1.00 0.00 C ATOM 865 O ALA A 64 0.750 -6.312 -4.342 1.00 0.00 O ATOM 866 CB ALA A 64 2.888 -7.402 -2.848 1.00 0.00 C ATOM 0 H ALA A 64 0.425 -7.233 -0.532 1.00 0.00 H new ATOM 0 HA ALA A 64 1.909 -5.865 -1.779 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.170 -6.760 -3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.705 -7.440 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.683 -8.407 -3.217 1.00 0.00 H new ATOM 872 N GLY A 65 -0.695 -7.010 -2.761 1.00 0.00 N ATOM 873 CA GLY A 65 -1.848 -6.905 -3.628 1.00 0.00 C ATOM 874 C GLY A 65 -2.981 -6.142 -2.972 1.00 0.00 C ATOM 875 O GLY A 65 -2.833 -4.966 -2.663 1.00 0.00 O ATOM 0 H GLY A 65 -0.901 -7.333 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.562 -6.405 -4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.191 -7.904 -3.898 1.00 0.00 H new ATOM 879 N CYS A 66 -4.100 -6.831 -2.755 1.00 0.00 N ATOM 880 CA CYS A 66 -5.289 -6.250 -2.120 1.00 0.00 C ATOM 881 C CYS A 66 -6.340 -7.317 -1.815 1.00 0.00 C ATOM 882 O CYS A 66 -6.442 -8.318 -2.525 1.00 0.00 O ATOM 883 CB CYS A 66 -5.910 -5.158 -3.001 1.00 0.00 C ATOM 884 SG CYS A 66 -5.105 -3.531 -2.871 1.00 0.00 S ATOM 0 H CYS A 66 -4.211 -7.811 -3.014 1.00 0.00 H new ATOM 0 HA CYS A 66 -4.960 -5.805 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -5.875 -5.484 -4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.962 -5.051 -2.736 1.00 0.00 H new ATOM 889 N PRO A 67 -7.148 -7.109 -0.753 1.00 0.00 N ATOM 890 CA PRO A 67 -8.208 -8.040 -0.355 1.00 0.00 C ATOM 891 C PRO A 67 -9.030 -8.532 -1.542 1.00 0.00 C ATOM 892 O PRO A 67 -8.755 -8.185 -2.690 1.00 0.00 O ATOM 893 CB PRO A 67 -9.092 -7.200 0.588 1.00 0.00 C ATOM 894 CG PRO A 67 -8.561 -5.803 0.500 1.00 0.00 C ATOM 895 CD PRO A 67 -7.115 -5.951 0.146 1.00 0.00 C ATOM 0 HA PRO A 67 -7.799 -8.940 0.105 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -10.138 -7.241 0.285 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -9.041 -7.575 1.610 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -9.094 -5.227 -0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.682 -5.276 1.446 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.721 -5.062 -0.346 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.495 -6.131 1.024 1.00 0.00 H new ATOM 903 N ARG A 68 -10.044 -9.341 -1.254 1.00 0.00 N ATOM 904 CA ARG A 68 -10.912 -9.880 -2.293 1.00 0.00 C ATOM 905 C ARG A 68 -12.152 -9.009 -2.473 1.00 0.00 C ATOM 906 O ARG A 68 -12.860 -9.119 -3.474 1.00 0.00 O ATOM 907 CB ARG A 68 -11.326 -11.312 -1.947 1.00 0.00 C ATOM 908 CG ARG A 68 -10.190 -12.316 -2.054 1.00 0.00 C ATOM 909 CD ARG A 68 -10.306 -13.403 -0.998 1.00 0.00 C ATOM 910 NE ARG A 68 -10.914 -14.619 -1.530 1.00 0.00 N ATOM 911 CZ ARG A 68 -10.798 -15.812 -0.956 1.00 0.00 C ATOM 912 NH1 ARG A 68 -10.100 -15.948 0.163 1.00 0.00 N ATOM 913 NH2 ARG A 68 -11.381 -16.871 -1.501 1.00 0.00 N ATOM 0 H ARG A 68 -10.285 -9.638 -0.308 1.00 0.00 H new ATOM 0 HA ARG A 68 -10.356 -9.886 -3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.723 -11.332 -0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -12.134 -11.618 -2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -10.195 -12.769 -3.046 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.236 -11.801 -1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -9.316 -13.634 -0.606 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -10.902 -13.035 -0.163 1.00 0.00 H new ATOM 0 HE ARG A 68 -11.458 -14.549 -2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -9.650 -15.136 0.586 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -10.013 -16.865 0.601 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -11.919 -16.770 -2.362 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -11.291 -17.786 -1.060 1.00 0.00 H new ATOM 927 N ASN A 69 -12.409 -8.144 -1.497 1.00 0.00 N ATOM 928 CA ASN A 69 -13.565 -7.255 -1.548 1.00 0.00 C ATOM 929 C ASN A 69 -13.150 -5.806 -1.311 1.00 0.00 C ATOM 930 O ASN A 69 -12.337 -5.517 -0.434 1.00 0.00 O ATOM 931 CB ASN A 69 -14.604 -7.677 -0.508 1.00 0.00 C ATOM 932 CG ASN A 69 -15.281 -8.986 -0.864 1.00 0.00 C ATOM 933 OD1 ASN A 69 -15.589 -9.242 -2.028 1.00 0.00 O ATOM 934 ND2 ASN A 69 -15.514 -9.824 0.140 1.00 0.00 N ATOM 0 H ASN A 69 -11.833 -8.040 -0.662 1.00 0.00 H new ATOM 0 HA ASN A 69 -14.005 -7.329 -2.543 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -14.122 -7.774 0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -15.358 -6.895 -0.414 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -15.965 -10.721 -0.039 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -15.242 -9.570 1.090 1.00 0.00 H new ATOM 941 N PRO A 70 -13.709 -4.875 -2.099 1.00 0.00 N ATOM 942 CA PRO A 70 -13.401 -3.446 -1.980 1.00 0.00 C ATOM 943 C PRO A 70 -13.632 -2.918 -0.568 1.00 0.00 C ATOM 944 O PRO A 70 -14.468 -3.439 0.171 1.00 0.00 O ATOM 945 CB PRO A 70 -14.374 -2.786 -2.962 1.00 0.00 C ATOM 946 CG PRO A 70 -14.717 -3.857 -3.939 1.00 0.00 C ATOM 947 CD PRO A 70 -14.686 -5.146 -3.166 1.00 0.00 C ATOM 0 HA PRO A 70 -12.353 -3.238 -2.194 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -15.263 -2.418 -2.450 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -13.915 -1.931 -3.458 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -15.701 -3.687 -4.375 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -14.003 -3.878 -4.762 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -15.666 -5.396 -2.760 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -14.377 -5.983 -3.792 1.00 0.00 H new ATOM 955 N PHE A 71 -12.887 -1.882 -0.199 1.00 0.00 N ATOM 956 CA PHE A 71 -13.010 -1.283 1.125 1.00 0.00 C ATOM 957 C PHE A 71 -13.353 0.200 1.024 1.00 0.00 C ATOM 958 O PHE A 71 -14.031 0.750 1.892 1.00 0.00 O ATOM 959 CB PHE A 71 -11.712 -1.468 1.913 1.00 0.00 C ATOM 960 CG PHE A 71 -11.505 -2.872 2.406 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.438 -3.930 1.514 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.379 -3.133 3.761 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.247 -5.223 1.965 1.00 0.00 C ATOM 964 CE2 PHE A 71 -11.189 -4.423 4.217 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.123 -5.470 3.318 1.00 0.00 C ATOM 0 H PHE A 71 -12.191 -1.439 -0.799 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.821 -1.787 1.651 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -10.870 -1.185 1.282 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.714 -0.789 2.765 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -11.536 -3.743 0.455 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -11.430 -2.319 4.469 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -11.195 -6.039 1.260 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -11.092 -4.613 5.276 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.975 -6.479 3.673 1.00 0.00 H new ATOM 975 N HIS A 72 -12.884 0.842 -0.041 1.00 0.00 N ATOM 976 CA HIS A 72 -13.144 2.262 -0.253 1.00 0.00 C ATOM 977 C HIS A 72 -14.643 2.530 -0.348 1.00 0.00 C ATOM 978 O HIS A 72 -15.096 3.657 -0.152 1.00 0.00 O ATOM 979 CB HIS A 72 -12.446 2.745 -1.526 1.00 0.00 C ATOM 980 CG HIS A 72 -12.857 4.121 -1.950 1.00 0.00 C ATOM 981 ND1 HIS A 72 -13.342 5.067 -1.070 1.00 0.00 N ATOM 982 CD2 HIS A 72 -12.852 4.711 -3.169 1.00 0.00 C ATOM 983 CE1 HIS A 72 -13.619 6.178 -1.730 1.00 0.00 C ATOM 984 NE2 HIS A 72 -13.330 5.988 -3.004 1.00 0.00 N ATOM 0 H HIS A 72 -12.322 0.402 -0.770 1.00 0.00 H new ATOM 0 HA HIS A 72 -12.747 2.811 0.601 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.368 2.730 -1.367 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.659 2.046 -2.335 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -13.467 4.930 -0.067 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -12.532 4.261 -4.097 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -14.014 7.087 -1.300 1.00 0.00 H new ATOM 993 N ALA A 73 -15.407 1.485 -0.650 1.00 0.00 N ATOM 994 CA ALA A 73 -16.855 1.606 -0.770 1.00 0.00 C ATOM 995 C ALA A 73 -17.467 2.169 0.509 1.00 0.00 C ATOM 996 O ALA A 73 -16.903 1.916 1.594 1.00 0.00 O ATOM 997 CB ALA A 73 -17.471 0.256 -1.102 1.00 0.00 C ATOM 998 OXT ALA A 73 -18.504 2.859 0.414 1.00 0.00 O ATOM 0 H ALA A 73 -15.047 0.545 -0.816 1.00 0.00 H new ATOM 0 HA ALA A 73 -17.071 2.301 -1.581 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -18.552 0.361 -1.189 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -17.065 -0.107 -2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -17.238 -0.455 -0.309 1.00 0.00 H new