USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=10 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 8 CYS SG : rot 175:sc= 0.172 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -2.07 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.34 X(o=-10,f=-11!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.24 K(o=-10,f=-20!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0354 USER MOD Single : A 12 LYS NZ :NH3+ -125:sc= -0.45 (180deg=-2.89!) USER MOD Single : A 17 SER OG : rot 30:sc= 0.0398 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.814 -2.095 2.560 1.00 0.00 C HETATM 2 O ACE A 0 12.633 -2.657 3.648 1.00 0.00 O HETATM 3 CH3 ACE A 0 14.212 -1.853 2.032 1.00 0.00 C HETATM 0 H1 ACE A 0 14.333 -2.361 1.075 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.370 -0.783 1.897 1.00 0.00 H new HETATM 0 H3 ACE A 0 14.942 -2.240 2.743 1.00 0.00 H new ATOM 7 N TRP A 1 11.778 -1.700 1.853 1.00 0.00 N ATOM 8 CA TRP A 1 10.931 -2.868 1.522 1.00 0.00 C ATOM 9 C TRP A 1 11.677 -4.025 0.802 1.00 0.00 C ATOM 10 O TRP A 1 12.176 -3.846 -0.314 1.00 0.00 O ATOM 11 CB TRP A 1 9.671 -2.424 0.760 1.00 0.00 C ATOM 12 CG TRP A 1 9.902 -1.967 -0.686 1.00 0.00 C ATOM 13 CD1 TRP A 1 10.726 -1.009 -1.112 1.00 0.00 C ATOM 14 CD2 TRP A 1 9.391 -2.596 -1.810 1.00 0.00 C ATOM 15 NE1 TRP A 1 10.773 -1.018 -2.444 1.00 0.00 N ATOM 16 CE2 TRP A 1 9.962 -1.971 -2.906 1.00 0.00 C ATOM 17 CE3 TRP A 1 8.469 -3.623 -1.983 1.00 0.00 C ATOM 18 CZ2 TRP A 1 9.613 -2.369 -4.189 1.00 0.00 C ATOM 19 CZ3 TRP A 1 8.113 -4.016 -3.267 1.00 0.00 C ATOM 20 CH2 TRP A 1 8.685 -3.390 -4.371 1.00 0.00 C ATOM 0 H TRP A 1 11.514 -0.768 1.535 1.00 0.00 H new ATOM 0 HA TRP A 1 10.629 -3.300 2.476 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.961 -3.251 0.752 1.00 0.00 H new ATOM 0 HB3 TRP A 1 9.203 -1.608 1.310 1.00 0.00 H new ATOM 0 HD1 TRP A 1 11.272 -0.329 -0.475 1.00 0.00 H new ATOM 0 HE1 TRP A 1 11.340 -0.395 -3.019 1.00 0.00 H new ATOM 0 HE3 TRP A 1 8.033 -4.112 -1.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 10.061 -1.887 -5.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 7.392 -4.808 -3.409 1.00 0.00 H new ATOM 0 HH2 TRP A 1 8.409 -3.697 -5.369 1.00 0.00 H new ATOM 31 N PRO A 2 11.940 -5.130 1.517 1.00 0.00 N ATOM 32 CA PRO A 2 12.599 -6.317 0.938 1.00 0.00 C ATOM 33 C PRO A 2 11.682 -7.040 -0.069 1.00 0.00 C ATOM 34 O PRO A 2 10.474 -7.073 0.158 1.00 0.00 O ATOM 35 CB PRO A 2 12.944 -7.190 2.151 1.00 0.00 C ATOM 36 CG PRO A 2 11.864 -6.840 3.172 1.00 0.00 C ATOM 37 CD PRO A 2 11.632 -5.344 2.946 1.00 0.00 C ATOM 0 HA PRO A 2 13.488 -6.062 0.361 1.00 0.00 H new ATOM 0 HB2 PRO A 2 12.927 -8.250 1.898 1.00 0.00 H new ATOM 0 HB3 PRO A 2 13.941 -6.969 2.532 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.954 -7.417 3.008 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.192 -7.046 4.191 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.604 -5.063 3.176 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.278 -4.742 3.585 1.00 0.00 H new ATOM 45 N PRO A 3 12.238 -7.737 -1.075 1.00 0.00 N ATOM 46 CA PRO A 3 11.446 -8.486 -2.075 1.00 0.00 C ATOM 47 C PRO A 3 10.497 -9.566 -1.519 1.00 0.00 C ATOM 48 O PRO A 3 9.612 -10.028 -2.235 1.00 0.00 O ATOM 49 CB PRO A 3 12.475 -9.064 -3.053 1.00 0.00 C ATOM 50 CG PRO A 3 13.758 -9.146 -2.227 1.00 0.00 C ATOM 51 CD PRO A 3 13.682 -7.910 -1.329 1.00 0.00 C ATOM 0 HA PRO A 3 10.741 -7.804 -2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.172 -10.045 -3.419 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.601 -8.423 -3.926 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.801 -10.065 -1.643 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.645 -9.129 -2.860 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.235 -8.057 -0.401 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.108 -7.035 -1.819 1.00 0.00 H new ATOM 59 N ARG A 4 10.691 -9.963 -0.261 1.00 0.00 N ATOM 60 CA ARG A 4 9.820 -10.944 0.423 1.00 0.00 C ATOM 61 C ARG A 4 8.914 -10.344 1.526 1.00 0.00 C ATOM 62 O ARG A 4 8.540 -11.031 2.475 1.00 0.00 O ATOM 63 CB ARG A 4 10.671 -12.102 0.976 1.00 0.00 C ATOM 64 CG ARG A 4 11.394 -12.914 -0.108 1.00 0.00 C ATOM 65 CD ARG A 4 12.823 -12.417 -0.337 1.00 0.00 C ATOM 66 NE ARG A 4 13.369 -13.042 -1.554 1.00 0.00 N ATOM 67 CZ ARG A 4 14.648 -13.067 -1.937 1.00 0.00 C ATOM 68 NH1 ARG A 4 15.643 -12.720 -1.127 1.00 0.00 N ATOM 69 NH2 ARG A 4 14.971 -13.618 -3.097 1.00 0.00 N ATOM 0 H ARG A 4 11.455 -9.618 0.321 1.00 0.00 H new ATOM 0 HA ARG A 4 9.129 -11.315 -0.334 1.00 0.00 H new ATOM 0 HB2 ARG A 4 11.410 -11.699 1.668 1.00 0.00 H new ATOM 0 HB3 ARG A 4 10.029 -12.770 1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.417 -13.965 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.834 -12.852 -1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.831 -11.332 -0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 4 13.447 -12.662 0.522 1.00 0.00 H new ATOM 0 HE ARG A 4 12.699 -13.504 -2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.443 -12.420 -0.173 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.607 -12.753 -1.460 1.00 0.00 H new ATOM 0 HH21 ARG A 4 14.245 -14.019 -3.691 1.00 0.00 H new ATOM 0 HH22 ARG A 4 15.946 -13.641 -3.397 1.00 0.00 H new ATOM 83 N SER A 5 8.535 -9.070 1.375 1.00 0.00 N ATOM 84 CA SER A 5 7.614 -8.358 2.298 1.00 0.00 C ATOM 85 C SER A 5 7.186 -6.994 1.728 1.00 0.00 C ATOM 86 O SER A 5 7.926 -6.359 0.977 1.00 0.00 O ATOM 87 CB SER A 5 8.266 -8.124 3.669 1.00 0.00 C ATOM 88 OG SER A 5 7.297 -7.701 4.637 1.00 0.00 O ATOM 0 H SER A 5 8.858 -8.488 0.602 1.00 0.00 H new ATOM 0 HA SER A 5 6.738 -8.997 2.411 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.746 -9.042 4.008 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.048 -7.370 3.579 1.00 0.00 H new ATOM 0 HG SER A 5 7.738 -7.561 5.501 1.00 0.00 H new ATOM 94 N TYR A 6 5.987 -6.570 2.110 1.00 0.00 N ATOM 95 CA TYR A 6 5.410 -5.276 1.694 1.00 0.00 C ATOM 96 C TYR A 6 5.203 -4.293 2.854 1.00 0.00 C ATOM 97 O TYR A 6 5.023 -4.673 4.013 1.00 0.00 O ATOM 98 CB TYR A 6 4.077 -5.485 0.973 1.00 0.00 C ATOM 99 CG TYR A 6 4.247 -6.062 -0.430 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.495 -5.191 -1.483 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.905 -7.383 -0.687 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.370 -5.629 -2.792 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.780 -7.825 -1.998 1.00 0.00 C ATOM 104 CZ TYR A 6 4.006 -6.943 -3.050 1.00 0.00 C ATOM 105 OH TYR A 6 3.803 -7.334 -4.333 1.00 0.00 O ATOM 0 H TYR A 6 5.375 -7.111 2.721 1.00 0.00 H new ATOM 0 HA TYR A 6 6.143 -4.833 1.020 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.451 -6.155 1.563 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.551 -4.532 0.908 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.786 -4.171 -1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.736 -8.067 0.132 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.556 -4.949 -3.610 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.508 -8.850 -2.200 1.00 0.00 H new ATOM 0 HH TYR A 6 3.555 -8.282 -4.351 1.00 0.00 H new ATOM 115 N THR A 7 5.249 -3.020 2.476 1.00 0.00 N ATOM 116 CA THR A 7 5.124 -1.868 3.397 1.00 0.00 C ATOM 117 C THR A 7 4.228 -0.775 2.789 1.00 0.00 C ATOM 118 O THR A 7 4.240 -0.582 1.575 1.00 0.00 O ATOM 119 CB THR A 7 6.537 -1.362 3.738 1.00 0.00 C ATOM 120 OG1 THR A 7 7.207 -2.392 4.467 1.00 0.00 O ATOM 121 CG2 THR A 7 6.571 -0.073 4.563 1.00 0.00 C ATOM 0 H THR A 7 5.377 -2.742 1.503 1.00 0.00 H new ATOM 0 HA THR A 7 4.635 -2.171 4.323 1.00 0.00 H new ATOM 0 HB THR A 7 7.025 -1.125 2.792 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.112 -2.095 4.696 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.606 0.208 4.756 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.075 0.725 4.011 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.056 -0.234 5.510 1.00 0.00 H new ATOM 129 N CYS A 8 3.459 -0.085 3.637 1.00 0.00 N ATOM 130 CA CYS A 8 2.633 1.024 3.188 1.00 0.00 C ATOM 131 C CYS A 8 3.497 2.286 3.159 1.00 0.00 C ATOM 132 O CYS A 8 4.222 2.569 4.110 1.00 0.00 O ATOM 133 CB CYS A 8 1.397 1.200 4.074 1.00 0.00 C ATOM 134 SG CYS A 8 0.465 2.688 3.556 1.00 0.00 S ATOM 0 H CYS A 8 3.396 -0.280 4.636 1.00 0.00 H new ATOM 0 HA CYS A 8 2.257 0.820 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.760 0.318 4.003 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.697 1.293 5.118 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.642 2.764 4.233 1.00 0.00 H new ATOM 139 N SER A 9 3.482 2.962 2.016 1.00 0.00 N ATOM 140 CA SER A 9 4.175 4.256 1.817 1.00 0.00 C ATOM 141 C SER A 9 3.388 5.483 2.322 1.00 0.00 C ATOM 142 O SER A 9 3.535 6.602 1.830 1.00 0.00 O ATOM 143 CB SER A 9 4.569 4.391 0.340 1.00 0.00 C ATOM 144 OG SER A 9 3.467 4.043 -0.508 1.00 0.00 O ATOM 0 H SER A 9 2.987 2.635 1.186 1.00 0.00 H new ATOM 0 HA SER A 9 5.070 4.244 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.885 5.414 0.134 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.420 3.745 0.124 1.00 0.00 H new ATOM 0 HG SER A 9 3.734 4.136 -1.446 1.00 0.00 H new ATOM 150 N PHE A 10 2.570 5.233 3.345 1.00 0.00 N ATOM 151 CA PHE A 10 1.748 6.257 4.024 1.00 0.00 C ATOM 152 C PHE A 10 1.869 6.220 5.560 1.00 0.00 C ATOM 153 O PHE A 10 2.162 7.241 6.174 1.00 0.00 O ATOM 154 CB PHE A 10 0.290 6.082 3.588 1.00 0.00 C ATOM 155 CG PHE A 10 -0.361 7.395 3.153 1.00 0.00 C ATOM 156 CD1 PHE A 10 0.019 7.981 1.951 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.466 7.876 3.842 1.00 0.00 C ATOM 158 CE1 PHE A 10 -0.718 9.038 1.430 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.208 8.928 3.318 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.834 9.509 2.111 1.00 0.00 C ATOM 0 H PHE A 10 2.452 4.299 3.738 1.00 0.00 H new ATOM 0 HA PHE A 10 2.122 7.237 3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.245 5.369 2.764 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.282 5.654 4.411 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.887 7.615 1.422 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.749 7.433 4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.423 9.493 0.496 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.075 9.294 3.848 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.411 10.326 1.703 1.00 0.00 H new ATOM 170 N CYS A 11 1.692 5.035 6.152 1.00 0.00 N ATOM 171 CA CYS A 11 1.749 4.861 7.594 1.00 0.00 C ATOM 172 C CYS A 11 2.945 3.967 7.922 1.00 0.00 C ATOM 173 O CYS A 11 3.185 3.647 9.086 1.00 0.00 O ATOM 174 CB CYS A 11 0.441 4.290 8.146 1.00 0.00 C ATOM 175 SG CYS A 11 0.300 2.518 7.714 1.00 0.00 S ATOM 0 H CYS A 11 1.506 4.173 5.639 1.00 0.00 H new ATOM 0 HA CYS A 11 1.878 5.830 8.076 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.409 4.412 9.229 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.407 4.841 7.738 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.383 1.901 8.632 1.00 0.00 H new ATOM 180 N LYS A 12 3.788 3.593 6.950 1.00 0.00 N ATOM 181 CA LYS A 12 4.947 2.683 7.129 1.00 0.00 C ATOM 182 C LYS A 12 4.681 1.287 7.750 1.00 0.00 C ATOM 183 O LYS A 12 5.581 0.627 8.269 1.00 0.00 O ATOM 184 CB LYS A 12 6.086 3.428 7.849 1.00 0.00 C ATOM 185 CG LYS A 12 7.293 3.674 6.935 1.00 0.00 C ATOM 186 CD LYS A 12 8.093 2.386 6.721 1.00 0.00 C ATOM 187 CE LYS A 12 9.178 2.540 5.655 1.00 0.00 C ATOM 188 NZ LYS A 12 9.796 1.236 5.376 1.00 0.00 N ATOM 0 H LYS A 12 3.687 3.919 5.989 1.00 0.00 H new ATOM 0 HA LYS A 12 5.236 2.415 6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.714 4.383 8.220 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.403 2.850 8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.953 4.059 5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.936 4.437 7.374 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.553 2.088 7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.414 1.585 6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.747 2.950 4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.936 3.246 5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.826 1.305 5.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.412 0.523 6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.589 0.956 4.396 1.00 0.00 H new ATOM 202 N ARG A 13 3.466 0.782 7.541 1.00 0.00 N ATOM 203 CA ARG A 13 3.033 -0.569 7.969 1.00 0.00 C ATOM 204 C ARG A 13 3.784 -1.713 7.264 1.00 0.00 C ATOM 205 O ARG A 13 4.120 -1.599 6.091 1.00 0.00 O ATOM 206 CB ARG A 13 1.543 -0.733 7.680 1.00 0.00 C ATOM 207 CG ARG A 13 0.666 -0.733 8.931 1.00 0.00 C ATOM 208 CD ARG A 13 0.817 -2.000 9.768 1.00 0.00 C ATOM 209 NE ARG A 13 -0.199 -1.950 10.831 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.031 -2.929 11.192 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.942 -4.160 10.708 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.934 -2.697 12.132 1.00 0.00 N ATOM 0 H ARG A 13 2.732 1.303 7.061 1.00 0.00 H new ATOM 0 HA ARG A 13 3.256 -0.639 9.034 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.220 0.073 7.022 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.388 -1.667 7.140 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.918 0.132 9.544 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.377 -0.622 8.636 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.681 -2.887 9.149 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.818 -2.060 10.196 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.276 -1.074 11.347 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.215 -4.390 10.031 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.600 -4.877 11.013 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.988 -1.778 12.572 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.576 -3.437 12.417 1.00 0.00 H new ATOM 226 N GLU A 14 3.827 -2.861 7.935 1.00 0.00 N ATOM 227 CA GLU A 14 4.535 -4.064 7.442 1.00 0.00 C ATOM 228 C GLU A 14 3.606 -5.282 7.285 1.00 0.00 C ATOM 229 O GLU A 14 2.811 -5.579 8.176 1.00 0.00 O ATOM 230 CB GLU A 14 5.735 -4.382 8.348 1.00 0.00 C ATOM 231 CG GLU A 14 5.381 -4.618 9.826 1.00 0.00 C ATOM 232 CD GLU A 14 5.704 -6.050 10.258 1.00 0.00 C ATOM 233 OE1 GLU A 14 4.870 -6.938 9.977 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.810 -6.238 10.806 1.00 0.00 O ATOM 0 H GLU A 14 3.374 -2.995 8.839 1.00 0.00 H new ATOM 0 HA GLU A 14 4.902 -3.838 6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.238 -5.269 7.963 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.447 -3.559 8.286 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.933 -3.915 10.450 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.321 -4.420 9.984 1.00 0.00 H new ATOM 241 N PHE A 15 3.740 -5.939 6.135 1.00 0.00 N ATOM 242 CA PHE A 15 2.978 -7.153 5.752 1.00 0.00 C ATOM 243 C PHE A 15 3.492 -7.844 4.476 1.00 0.00 C ATOM 244 O PHE A 15 3.413 -7.310 3.377 1.00 0.00 O ATOM 245 CB PHE A 15 1.466 -6.896 5.598 1.00 0.00 C ATOM 246 CG PHE A 15 1.064 -5.502 5.091 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.698 -4.907 4.004 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.356 -4.702 5.978 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.722 -3.526 3.869 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.354 -3.325 5.833 1.00 0.00 C ATOM 251 CZ PHE A 15 1.064 -2.732 4.795 1.00 0.00 C ATOM 0 H PHE A 15 4.398 -5.643 5.414 1.00 0.00 H new ATOM 0 HA PHE A 15 3.145 -7.826 6.593 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.060 -7.640 4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.990 -7.059 6.565 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.176 -5.526 3.259 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.197 -5.157 6.787 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.252 -3.071 3.045 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.200 -2.711 6.527 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.103 -1.656 4.711 1.00 0.00 H new ATOM 261 N ARG A 16 4.104 -9.008 4.648 1.00 0.00 N ATOM 262 CA ARG A 16 4.436 -9.882 3.497 1.00 0.00 C ATOM 263 C ARG A 16 3.205 -10.396 2.718 1.00 0.00 C ATOM 264 O ARG A 16 3.241 -10.538 1.498 1.00 0.00 O ATOM 265 CB ARG A 16 5.351 -11.041 3.918 1.00 0.00 C ATOM 266 CG ARG A 16 4.739 -12.011 4.939 1.00 0.00 C ATOM 267 CD ARG A 16 5.673 -13.190 5.221 1.00 0.00 C ATOM 268 NE ARG A 16 6.824 -12.771 6.043 1.00 0.00 N ATOM 269 CZ ARG A 16 7.909 -13.498 6.316 1.00 0.00 C ATOM 270 NH1 ARG A 16 8.247 -14.557 5.591 1.00 0.00 N ATOM 271 NH2 ARG A 16 8.814 -13.032 7.163 1.00 0.00 N ATOM 0 H ARG A 16 4.384 -9.378 5.556 1.00 0.00 H new ATOM 0 HA ARG A 16 4.979 -9.245 2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.633 -11.604 3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.268 -10.627 4.337 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.531 -11.480 5.868 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.785 -12.382 4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.123 -13.979 5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.028 -13.610 4.280 1.00 0.00 H new ATOM 0 HE ARG A 16 6.787 -11.833 6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.670 -14.837 4.798 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.083 -15.091 5.827 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.680 -12.122 7.603 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.645 -13.583 7.375 1.00 0.00 H new ATOM 285 N SER A 17 2.086 -10.533 3.430 1.00 0.00 N ATOM 286 CA SER A 17 0.839 -11.125 2.911 1.00 0.00 C ATOM 287 C SER A 17 -0.104 -10.112 2.246 1.00 0.00 C ATOM 288 O SER A 17 -0.610 -9.172 2.864 1.00 0.00 O ATOM 289 CB SER A 17 0.113 -11.881 4.033 1.00 0.00 C ATOM 290 OG SER A 17 -0.099 -11.030 5.167 1.00 0.00 O ATOM 0 H SER A 17 2.013 -10.232 4.402 1.00 0.00 H new ATOM 0 HA SER A 17 1.133 -11.817 2.121 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.844 -12.252 3.667 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.699 -12.751 4.330 1.00 0.00 H new ATOM 0 HG SER A 17 -0.194 -10.102 4.866 1.00 0.00 H new ATOM 296 N ALA A 18 -0.454 -10.446 1.006 1.00 0.00 N ATOM 297 CA ALA A 18 -1.400 -9.673 0.167 1.00 0.00 C ATOM 298 C ALA A 18 -2.748 -9.346 0.837 1.00 0.00 C ATOM 299 O ALA A 18 -3.207 -8.206 0.745 1.00 0.00 O ATOM 300 CB ALA A 18 -1.638 -10.421 -1.148 1.00 0.00 C ATOM 0 H ALA A 18 -0.088 -11.274 0.537 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.925 -8.707 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.334 -9.855 -1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.692 -10.537 -1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.058 -11.404 -0.936 1.00 0.00 H new ATOM 306 N GLN A 19 -3.265 -10.283 1.640 1.00 0.00 N ATOM 307 CA GLN A 19 -4.489 -10.082 2.451 1.00 0.00 C ATOM 308 C GLN A 19 -4.431 -8.826 3.336 1.00 0.00 C ATOM 309 O GLN A 19 -5.271 -7.936 3.203 1.00 0.00 O ATOM 310 CB GLN A 19 -4.747 -11.290 3.357 1.00 0.00 C ATOM 311 CG GLN A 19 -5.912 -12.145 2.859 1.00 0.00 C ATOM 312 CD GLN A 19 -6.438 -13.036 3.988 1.00 0.00 C ATOM 313 OE1 GLN A 19 -5.928 -14.109 4.276 1.00 0.00 O ATOM 314 NE2 GLN A 19 -7.438 -12.558 4.697 1.00 0.00 N ATOM 0 H GLN A 19 -2.851 -11.208 1.752 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.297 -9.957 1.730 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.846 -11.901 3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.958 -10.945 4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.712 -11.503 2.491 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.587 -12.762 2.021 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.857 -11.662 4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.794 -13.084 5.495 1.00 0.00 H new ATOM 323 N ALA A 20 -3.310 -8.687 4.042 1.00 0.00 N ATOM 324 CA ALA A 20 -3.053 -7.559 4.956 1.00 0.00 C ATOM 325 C ALA A 20 -2.582 -6.274 4.252 1.00 0.00 C ATOM 326 O ALA A 20 -2.579 -5.213 4.865 1.00 0.00 O ATOM 327 CB ALA A 20 -2.048 -8.004 6.021 1.00 0.00 C ATOM 0 H ALA A 20 -2.543 -9.358 4.000 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.004 -7.292 5.416 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.850 -7.177 6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.459 -8.845 6.580 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.118 -8.307 5.540 1.00 0.00 H new ATOM 333 N LEU A 21 -2.250 -6.375 2.963 1.00 0.00 N ATOM 334 CA LEU A 21 -1.803 -5.245 2.125 1.00 0.00 C ATOM 335 C LEU A 21 -3.006 -4.563 1.437 1.00 0.00 C ATOM 336 O LEU A 21 -3.292 -3.396 1.706 1.00 0.00 O ATOM 337 CB LEU A 21 -0.836 -5.777 1.055 1.00 0.00 C ATOM 338 CG LEU A 21 0.259 -4.835 0.525 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.773 -5.421 -0.788 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.144 -3.369 0.322 1.00 0.00 C ATOM 0 H LEU A 21 -2.283 -7.260 2.456 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.305 -4.508 2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.345 -6.661 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.432 -6.106 0.203 1.00 0.00 H new ATOM 0 HG LEU A 21 1.023 -4.787 1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.553 -4.777 -1.193 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.181 -6.415 -0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.048 -5.490 -1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.710 -2.806 -0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.961 -3.312 -0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.468 -2.946 1.273 1.00 0.00 H new ATOM 352 N GLY A 22 -3.751 -5.339 0.630 1.00 0.00 N ATOM 353 CA GLY A 22 -4.909 -4.844 -0.148 1.00 0.00 C ATOM 354 C GLY A 22 -5.968 -4.174 0.743 1.00 0.00 C ATOM 355 O GLY A 22 -6.260 -2.986 0.588 1.00 0.00 O ATOM 0 H GLY A 22 -3.568 -6.334 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.563 -4.131 -0.896 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.364 -5.675 -0.687 1.00 0.00 H new ATOM 359 N GLY A 23 -6.351 -4.914 1.793 1.00 0.00 N ATOM 360 CA GLY A 23 -7.254 -4.411 2.845 1.00 0.00 C ATOM 361 C GLY A 23 -6.718 -3.163 3.569 1.00 0.00 C ATOM 362 O GLY A 23 -7.481 -2.244 3.864 1.00 0.00 O ATOM 0 H GLY A 23 -6.046 -5.876 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.221 -4.176 2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.423 -5.201 3.576 1.00 0.00 H new ATOM 366 N HIS A 24 -5.391 -3.064 3.692 1.00 0.00 N ATOM 367 CA HIS A 24 -4.772 -2.002 4.467 1.00 0.00 C ATOM 368 C HIS A 24 -4.905 -0.676 3.718 1.00 0.00 C ATOM 369 O HIS A 24 -5.046 0.380 4.335 1.00 0.00 O ATOM 370 CB HIS A 24 -3.320 -2.350 4.800 1.00 0.00 C ATOM 371 CG HIS A 24 -2.506 -1.178 5.297 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.802 -0.501 6.467 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.403 -0.574 4.771 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.913 0.467 6.627 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.045 0.421 5.574 1.00 0.00 N ATOM 0 H HIS A 24 -4.730 -3.711 3.262 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.288 -1.894 5.421 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.309 -3.134 5.557 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.842 -2.760 3.910 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.574 -0.712 7.099 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.904 -0.857 3.856 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.880 1.170 7.447 1.00 0.00 H new ATOM 383 N MET A 25 -4.690 -0.722 2.401 1.00 0.00 N ATOM 384 CA MET A 25 -4.857 0.450 1.516 1.00 0.00 C ATOM 385 C MET A 25 -6.301 0.987 1.506 1.00 0.00 C ATOM 386 O MET A 25 -6.510 2.197 1.444 1.00 0.00 O ATOM 387 CB MET A 25 -4.405 0.101 0.095 1.00 0.00 C ATOM 388 CG MET A 25 -3.576 1.241 -0.510 1.00 0.00 C ATOM 389 SD MET A 25 -4.472 2.821 -0.732 1.00 0.00 S ATOM 390 CE MET A 25 -3.139 3.968 -0.455 1.00 0.00 C ATOM 0 H MET A 25 -4.396 -1.567 1.912 1.00 0.00 H new ATOM 0 HA MET A 25 -4.229 1.247 1.914 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.814 -0.815 0.111 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.276 -0.093 -0.531 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.711 1.419 0.129 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.196 0.918 -1.479 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.511 4.988 -0.553 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.736 3.823 0.547 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.353 3.796 -1.190 1.00 0.00 H new ATOM 400 N ASN A 26 -7.265 0.076 1.665 1.00 0.00 N ATOM 401 CA ASN A 26 -8.699 0.411 1.789 1.00 0.00 C ATOM 402 C ASN A 26 -8.994 1.345 2.979 1.00 0.00 C ATOM 403 O ASN A 26 -9.686 2.344 2.792 1.00 0.00 O ATOM 404 CB ASN A 26 -9.507 -0.891 1.865 1.00 0.00 C ATOM 405 CG ASN A 26 -11.018 -0.674 1.992 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.587 -0.660 3.073 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.701 -0.543 0.877 1.00 0.00 N ATOM 0 H ASN A 26 -7.077 -0.925 1.713 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.001 0.973 0.905 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.308 -1.484 0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.160 -1.474 2.718 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.714 -0.429 0.910 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.218 -0.556 -0.021 1.00 0.00 H new ATOM 414 N VAL A 27 -8.367 1.087 4.132 1.00 0.00 N ATOM 415 CA VAL A 27 -8.487 1.969 5.318 1.00 0.00 C ATOM 416 C VAL A 27 -7.896 3.388 5.119 1.00 0.00 C ATOM 417 O VAL A 27 -8.138 4.277 5.932 1.00 0.00 O ATOM 418 CB VAL A 27 -8.002 1.242 6.594 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.489 1.272 6.840 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.771 1.730 7.825 1.00 0.00 C ATOM 0 H VAL A 27 -7.768 0.275 4.278 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.548 2.173 5.459 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.225 0.190 6.413 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.259 0.734 7.760 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.975 0.798 6.004 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.156 2.306 6.932 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.412 1.204 8.710 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.614 2.801 7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.835 1.532 7.692 1.00 0.00 H new ATOM 430 N HIS A 28 -6.962 3.512 4.172 1.00 0.00 N ATOM 431 CA HIS A 28 -6.422 4.797 3.757 1.00 0.00 C ATOM 432 C HIS A 28 -7.382 5.463 2.769 1.00 0.00 C ATOM 433 O HIS A 28 -8.237 6.254 3.165 1.00 0.00 O ATOM 434 CB HIS A 28 -5.009 4.637 3.192 1.00 0.00 C ATOM 435 CG HIS A 28 -4.006 4.112 4.192 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.534 4.869 5.250 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.390 2.898 4.283 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.673 4.134 5.939 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.584 2.913 5.337 1.00 0.00 N ATOM 0 H HIS A 28 -6.562 2.717 3.673 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.333 5.453 4.623 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.044 3.961 2.338 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.665 5.602 2.820 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.803 5.829 5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.534 2.065 3.611 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.136 4.447 6.822 1.00 0.00 H new ATOM 447 N ARG A 29 -7.276 5.092 1.488 1.00 0.00 N ATOM 448 CA ARG A 29 -8.042 5.598 0.319 1.00 0.00 C ATOM 449 C ARG A 29 -7.297 5.291 -0.983 1.00 0.00 C ATOM 450 O ARG A 29 -6.209 5.806 -1.242 1.00 0.00 O ATOM 451 CB ARG A 29 -8.394 7.097 0.327 1.00 0.00 C ATOM 452 CG ARG A 29 -9.816 7.329 0.856 1.00 0.00 C ATOM 453 CD ARG A 29 -9.941 8.688 1.553 1.00 0.00 C ATOM 454 NE ARG A 29 -10.639 9.686 0.719 1.00 0.00 N ATOM 455 CZ ARG A 29 -10.099 10.517 -0.176 1.00 0.00 C ATOM 456 NH1 ARG A 29 -8.807 10.496 -0.476 1.00 0.00 N ATOM 457 NH2 ARG A 29 -10.870 11.391 -0.805 1.00 0.00 N ATOM 0 H ARG A 29 -6.605 4.377 1.209 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.991 5.067 0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.679 7.638 0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.308 7.499 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.526 7.276 0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.080 6.535 1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.479 8.563 2.493 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.947 9.058 1.802 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.650 9.748 0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.188 9.828 -0.017 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.433 11.148 -1.166 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.869 11.426 -0.605 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.464 12.029 -1.490 1.00 0.00 H new ATOM 471 N ARG A 30 -7.801 4.273 -1.671 1.00 0.00 N ATOM 472 CA ARG A 30 -7.297 3.900 -3.006 1.00 0.00 C ATOM 473 C ARG A 30 -7.666 4.950 -4.069 1.00 0.00 C ATOM 474 O ARG A 30 -8.758 5.519 -4.061 1.00 0.00 O ATOM 475 CB ARG A 30 -7.738 2.473 -3.379 1.00 0.00 C ATOM 476 CG ARG A 30 -9.250 2.207 -3.411 1.00 0.00 C ATOM 477 CD ARG A 30 -9.881 2.533 -4.771 1.00 0.00 C ATOM 478 NE ARG A 30 -11.332 2.259 -4.758 1.00 0.00 N ATOM 479 CZ ARG A 30 -11.933 1.062 -4.740 1.00 0.00 C ATOM 480 NH1 ARG A 30 -11.254 -0.075 -4.841 1.00 0.00 N ATOM 481 NH2 ARG A 30 -13.253 0.986 -4.683 1.00 0.00 N ATOM 0 H ARG A 30 -8.561 3.683 -1.333 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.208 3.890 -2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.330 2.236 -4.361 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.285 1.780 -2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.436 1.160 -3.171 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.736 2.802 -2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.707 3.581 -5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.402 1.940 -5.550 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.946 3.073 -4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.239 -0.056 -4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.748 -0.967 -4.823 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.812 1.839 -4.653 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.711 0.075 -4.669 1.00 0.00 H new ATOM 495 N ASP A 31 -6.683 5.260 -4.906 1.00 0.00 N ATOM 496 CA ASP A 31 -6.858 6.206 -6.030 1.00 0.00 C ATOM 497 C ASP A 31 -7.857 5.663 -7.065 1.00 0.00 C ATOM 498 O ASP A 31 -7.741 4.512 -7.477 1.00 0.00 O ATOM 499 CB ASP A 31 -5.505 6.525 -6.682 1.00 0.00 C ATOM 500 CG ASP A 31 -4.810 5.313 -7.312 1.00 0.00 C ATOM 501 OD1 ASP A 31 -4.210 4.544 -6.529 1.00 0.00 O ATOM 502 OD2 ASP A 31 -4.832 5.232 -8.559 1.00 0.00 O ATOM 0 H ASP A 31 -5.743 4.871 -4.836 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.271 7.132 -5.631 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.654 7.284 -7.450 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.845 6.958 -5.930 1.00 0.00 H new ATOM 507 N ARG A 32 -8.743 6.557 -7.504 1.00 0.00 N ATOM 508 CA ARG A 32 -9.804 6.299 -8.507 1.00 0.00 C ATOM 509 C ARG A 32 -10.840 5.265 -8.024 1.00 0.00 C ATOM 510 O ARG A 32 -10.655 4.052 -8.094 1.00 0.00 O ATOM 511 CB ARG A 32 -9.187 5.931 -9.867 1.00 0.00 C ATOM 512 CG ARG A 32 -10.204 5.874 -11.011 1.00 0.00 C ATOM 513 CD ARG A 32 -9.828 6.853 -12.129 1.00 0.00 C ATOM 514 NE ARG A 32 -10.707 8.038 -12.142 1.00 0.00 N ATOM 515 CZ ARG A 32 -10.711 9.081 -11.305 1.00 0.00 C ATOM 516 NH1 ARG A 32 -9.788 9.260 -10.369 1.00 0.00 N ATOM 517 NH2 ARG A 32 -11.599 10.046 -11.480 1.00 0.00 N ATOM 0 H ARG A 32 -8.751 7.519 -7.165 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.363 7.225 -8.640 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.416 6.660 -10.115 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.695 4.962 -9.782 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.251 4.861 -11.410 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.197 6.114 -10.632 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.793 7.170 -12.001 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.889 6.345 -13.092 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.403 8.065 -12.887 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.031 8.585 -10.264 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.836 10.073 -9.755 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.270 9.989 -12.246 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.613 10.847 -10.849 1.00 0.00 H new ATOM 531 N ALA A 33 -11.967 5.807 -7.572 1.00 0.00 N ATOM 532 CA ALA A 33 -13.091 5.010 -7.048 1.00 0.00 C ATOM 533 C ALA A 33 -14.305 5.154 -7.978 1.00 0.00 C ATOM 534 O ALA A 33 -14.625 6.254 -8.424 1.00 0.00 O ATOM 535 CB ALA A 33 -13.441 5.485 -5.636 1.00 0.00 C ATOM 0 H ALA A 33 -12.135 6.813 -7.555 1.00 0.00 H new ATOM 0 HA ALA A 33 -12.806 3.959 -7.005 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -14.272 4.895 -5.249 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.575 5.362 -4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.725 6.537 -5.666 1.00 0.00 H new ATOM 541 N ARG A 34 -14.958 4.017 -8.215 1.00 0.00 N ATOM 542 CA ARG A 34 -16.105 3.913 -9.148 1.00 0.00 C ATOM 543 C ARG A 34 -16.883 2.591 -9.024 1.00 0.00 C ATOM 544 O ARG A 34 -18.103 2.607 -8.914 1.00 0.00 O ATOM 545 CB ARG A 34 -15.630 4.085 -10.599 1.00 0.00 C ATOM 546 CG ARG A 34 -16.521 5.087 -11.331 1.00 0.00 C ATOM 547 CD ARG A 34 -16.060 5.282 -12.777 1.00 0.00 C ATOM 548 NE ARG A 34 -16.926 6.290 -13.414 1.00 0.00 N ATOM 549 CZ ARG A 34 -17.853 6.065 -14.350 1.00 0.00 C ATOM 550 NH1 ARG A 34 -18.194 4.838 -14.716 1.00 0.00 N ATOM 551 NH2 ARG A 34 -18.550 7.076 -14.844 1.00 0.00 N ATOM 0 H ARG A 34 -14.714 3.133 -7.769 1.00 0.00 H new ATOM 0 HA ARG A 34 -16.789 4.715 -8.870 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -14.596 4.429 -10.612 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -15.653 3.124 -11.113 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -17.553 4.737 -11.319 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -16.503 6.043 -10.808 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -15.020 5.607 -12.802 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -16.113 4.339 -13.321 1.00 0.00 H new ATOM 0 HE ARG A 34 -16.806 7.256 -13.110 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -17.745 4.032 -14.280 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -18.905 4.699 -15.434 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -18.379 8.025 -14.510 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -19.258 6.907 -15.558 1.00 0.00 H new ATOM 565 N LEU A 35 -16.152 1.470 -9.052 1.00 0.00 N ATOM 566 CA LEU A 35 -16.686 0.092 -8.936 1.00 0.00 C ATOM 567 C LEU A 35 -17.762 -0.201 -10.005 1.00 0.00 C ATOM 568 O LEU A 35 -18.953 -0.362 -9.741 1.00 0.00 O ATOM 569 CB LEU A 35 -17.171 -0.161 -7.497 1.00 0.00 C ATOM 570 CG LEU A 35 -17.548 -1.619 -7.201 1.00 0.00 C ATOM 571 CD1 LEU A 35 -16.313 -2.524 -7.133 1.00 0.00 C ATOM 572 CD2 LEU A 35 -18.355 -1.695 -5.904 1.00 0.00 C ATOM 0 H LEU A 35 -15.138 1.489 -9.159 1.00 0.00 H new ATOM 0 HA LEU A 35 -15.883 -0.617 -9.139 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -16.388 0.147 -6.804 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -18.037 0.472 -7.302 1.00 0.00 H new ATOM 0 HG LEU A 35 -18.164 -1.983 -8.023 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -16.623 -3.547 -6.922 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -15.787 -2.494 -8.087 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -15.649 -2.175 -6.342 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -18.619 -2.733 -5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -17.758 -1.304 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -19.264 -1.102 -6.006 1.00 0.00 H new ATOM 584 N ARG A 36 -17.247 -0.444 -11.206 1.00 0.00 N ATOM 585 CA ARG A 36 -18.053 -0.578 -12.433 1.00 0.00 C ATOM 586 C ARG A 36 -17.803 -1.939 -13.096 1.00 0.00 C ATOM 587 O ARG A 36 -16.657 -2.357 -13.255 1.00 0.00 O ATOM 588 CB ARG A 36 -17.626 0.549 -13.376 1.00 0.00 C ATOM 589 CG ARG A 36 -18.759 1.501 -13.764 1.00 0.00 C ATOM 590 CD ARG A 36 -19.678 0.902 -14.835 1.00 0.00 C ATOM 591 NE ARG A 36 -20.336 1.983 -15.596 1.00 0.00 N ATOM 592 CZ ARG A 36 -19.759 2.799 -16.487 1.00 0.00 C ATOM 593 NH1 ARG A 36 -18.489 2.671 -16.851 1.00 0.00 N ATOM 594 NH2 ARG A 36 -20.466 3.755 -17.070 1.00 0.00 N ATOM 0 H ARG A 36 -16.246 -0.556 -11.366 1.00 0.00 H new ATOM 0 HA ARG A 36 -19.116 -0.514 -12.201 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -16.830 1.123 -12.902 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -17.207 0.111 -14.282 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -19.346 1.744 -12.878 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -18.336 2.436 -14.132 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -19.101 0.270 -15.510 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -20.429 0.266 -14.367 1.00 0.00 H new ATOM 0 HE ARG A 36 -21.332 2.122 -15.425 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -17.915 1.930 -16.448 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -18.087 3.314 -17.533 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -21.453 3.871 -16.841 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -20.023 4.375 -17.748 1.00 0.00 H new ATOM 608 N LEU A 37 -18.897 -2.645 -13.368 1.00 0.00 N ATOM 609 CA LEU A 37 -18.861 -3.952 -14.062 1.00 0.00 C ATOM 610 C LEU A 37 -19.837 -4.038 -15.252 1.00 0.00 C ATOM 611 O LEU A 37 -19.452 -4.666 -16.263 1.00 0.00 O ATOM 612 CB LEU A 37 -19.140 -5.067 -13.042 1.00 0.00 C ATOM 613 CG LEU A 37 -18.897 -6.489 -13.574 1.00 0.00 C ATOM 614 CD1 LEU A 37 -17.410 -6.755 -13.828 1.00 0.00 C ATOM 615 CD2 LEU A 37 -19.469 -7.514 -12.595 1.00 0.00 C ATOM 0 H LEU A 37 -19.837 -2.338 -13.119 1.00 0.00 H new ATOM 0 HA LEU A 37 -17.866 -4.072 -14.490 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -18.511 -4.907 -12.166 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -20.175 -4.988 -12.710 1.00 0.00 H new ATOM 0 HG LEU A 37 -19.409 -6.583 -14.532 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -17.281 -7.770 -14.203 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -17.034 -6.045 -14.565 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -16.855 -6.639 -12.897 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -19.294 -8.520 -12.977 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -18.981 -7.404 -11.627 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -20.541 -7.350 -12.482 1.00 0.00 H new HETATM 627 N NH2 A 38 -21.025 -3.475 -15.206 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 ZN ZN A 64 0.000 0.000 0.000 1.00 0.35 ZN