USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 244 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -120:sc= -1.1 (180deg=-2.53!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= 0.165 (180deg=0.124) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00958 USER MOD Single : A 28 SER OG : rot 180:sc= 0.229 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 3 -12.916 -4.646 -0.221 1.00 0.00 N ATOM 46 CA LYS A 3 -13.244 -3.382 -0.949 1.00 0.00 C ATOM 47 C LYS A 3 -12.273 -2.220 -0.565 1.00 0.00 C ATOM 48 O LYS A 3 -12.625 -1.329 0.213 1.00 0.00 O ATOM 49 CB LYS A 3 -14.764 -3.045 -0.865 1.00 0.00 C ATOM 50 CG LYS A 3 -15.247 -1.974 -1.868 1.00 0.00 C ATOM 51 CD LYS A 3 -16.763 -1.698 -1.766 1.00 0.00 C ATOM 52 CE LYS A 3 -17.301 -0.661 -2.772 1.00 0.00 C ATOM 53 NZ LYS A 3 -16.863 0.718 -2.481 1.00 0.00 N ATOM 0 HA LYS A 3 -13.063 -3.537 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -15.334 -3.959 -1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.991 -2.705 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.701 -1.047 -1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.009 -2.298 -2.881 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -17.299 -2.636 -1.911 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.988 -1.355 -0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -16.974 -0.935 -3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -18.390 -0.696 -2.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -17.258 1.365 -3.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.197 0.996 -1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.824 0.765 -2.509 1.00 0.00 H new ATOM 66 N CYS A 4 -11.032 -2.303 -1.087 1.00 0.00 N ATOM 67 CA CYS A 4 -9.872 -1.448 -0.710 1.00 0.00 C ATOM 68 C CYS A 4 -9.511 -1.314 0.813 1.00 0.00 C ATOM 69 O CYS A 4 -10.241 -1.741 1.713 1.00 0.00 O ATOM 70 CB CYS A 4 -9.933 -0.099 -1.439 1.00 0.00 C ATOM 71 SG CYS A 4 -11.170 1.020 -0.767 1.00 0.00 S ATOM 0 H CYS A 4 -10.795 -2.987 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.012 -2.018 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.955 0.379 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.146 -0.274 -2.494 1.00 0.00 H new ATOM 76 N ILE A 5 -8.350 -0.683 1.058 1.00 0.00 N ATOM 77 CA ILE A 5 -7.699 -0.560 2.373 1.00 0.00 C ATOM 78 C ILE A 5 -7.547 0.976 2.654 1.00 0.00 C ATOM 79 O ILE A 5 -6.881 1.670 1.880 1.00 0.00 O ATOM 80 CB ILE A 5 -6.287 -1.253 2.281 1.00 0.00 C ATOM 81 CG1 ILE A 5 -6.190 -2.606 1.505 1.00 0.00 C ATOM 82 CG2 ILE A 5 -5.705 -1.362 3.692 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.860 -3.381 1.566 1.00 0.00 C ATOM 0 H ILE A 5 -7.819 -0.227 0.316 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.270 -1.032 3.173 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.690 -0.599 1.645 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.976 -3.262 1.878 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.412 -2.406 0.457 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.727 -1.840 3.646 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.602 -0.365 4.121 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.371 -1.958 4.315 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.945 -4.297 0.981 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.060 -2.763 1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.632 -3.632 2.602 1.00 0.00 H new ATOM 95 N ALA A 6 -8.114 1.516 3.753 1.00 0.00 N ATOM 96 CA ALA A 6 -8.117 2.996 3.998 1.00 0.00 C ATOM 97 C ALA A 6 -7.002 3.563 4.949 1.00 0.00 C ATOM 98 O ALA A 6 -7.259 4.375 5.843 1.00 0.00 O ATOM 99 CB ALA A 6 -9.549 3.373 4.412 1.00 0.00 C ATOM 0 H ALA A 6 -8.572 0.969 4.482 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.830 3.492 3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.602 4.445 4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.240 3.112 3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.821 2.830 5.317 1.00 0.00 H new ATOM 105 N LYS A 7 -5.740 3.217 4.646 1.00 0.00 N ATOM 106 CA LYS A 7 -4.500 3.686 5.311 1.00 0.00 C ATOM 107 C LYS A 7 -3.549 4.349 4.267 1.00 0.00 C ATOM 108 O LYS A 7 -3.865 4.599 3.102 1.00 0.00 O ATOM 109 CB LYS A 7 -3.815 2.396 5.914 1.00 0.00 C ATOM 110 CG LYS A 7 -3.699 1.135 5.018 1.00 0.00 C ATOM 111 CD LYS A 7 -2.867 1.229 3.711 1.00 0.00 C ATOM 112 CE LYS A 7 -3.643 1.558 2.418 1.00 0.00 C ATOM 113 NZ LYS A 7 -2.936 2.464 1.497 1.00 0.00 N ATOM 0 H LYS A 7 -5.540 2.565 3.887 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.717 4.426 6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.809 2.672 6.231 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.367 2.116 6.811 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.274 0.335 5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.709 0.827 4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.099 1.990 3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.352 0.279 3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.864 0.628 1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.599 2.007 2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.503 3.324 1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.014 2.722 1.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.791 1.987 0.584 1.00 0.00 H new ATOM 126 N ASP A 8 -2.414 4.785 4.795 1.00 0.00 N ATOM 127 CA ASP A 8 -1.165 5.004 4.012 1.00 0.00 C ATOM 128 C ASP A 8 -0.118 3.978 4.549 1.00 0.00 C ATOM 129 O ASP A 8 0.084 3.969 5.771 1.00 0.00 O ATOM 130 CB ASP A 8 -0.623 6.448 4.141 1.00 0.00 C ATOM 131 CG ASP A 8 0.386 6.873 3.059 1.00 0.00 C ATOM 132 OD1 ASP A 8 0.615 6.226 2.038 1.00 0.00 O ATOM 133 OD2 ASP A 8 0.980 8.071 3.358 1.00 0.00 O ATOM 0 H ASP A 8 -2.314 5.004 5.786 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.369 4.861 2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.466 7.138 4.118 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.150 6.555 5.117 1.00 0.00 H new ATOM 139 N TYR A 9 0.689 3.260 3.724 1.00 0.00 N ATOM 140 CA TYR A 9 1.854 2.472 4.209 1.00 0.00 C ATOM 141 C TYR A 9 1.406 1.179 4.999 1.00 0.00 C ATOM 142 O TYR A 9 2.005 0.790 6.008 1.00 0.00 O ATOM 143 CB TYR A 9 2.920 3.235 5.074 1.00 0.00 C ATOM 144 CG TYR A 9 3.336 4.702 4.835 1.00 0.00 C ATOM 145 CD1 TYR A 9 2.717 5.762 5.519 1.00 0.00 C ATOM 146 CD2 TYR A 9 4.469 4.968 4.065 1.00 0.00 C ATOM 147 CE1 TYR A 9 3.216 7.057 5.415 1.00 0.00 C ATOM 148 CE2 TYR A 9 4.975 6.262 3.972 1.00 0.00 C ATOM 149 CZ TYR A 9 4.345 7.307 4.642 1.00 0.00 C ATOM 150 OH TYR A 9 4.824 8.585 4.522 1.00 0.00 O ATOM 0 H TYR A 9 0.553 3.211 2.714 1.00 0.00 H new ATOM 0 HA TYR A 9 2.354 2.218 3.274 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.570 3.182 6.105 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.835 2.646 5.018 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.847 5.570 6.130 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.958 4.163 3.536 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.727 7.868 5.934 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.857 6.455 3.379 1.00 0.00 H new ATOM 0 HH TYR A 9 5.618 8.584 3.948 1.00 0.00 H new ATOM 160 N GLY A 10 0.314 0.545 4.573 1.00 0.00 N ATOM 161 CA GLY A 10 -0.354 -0.506 5.343 1.00 0.00 C ATOM 162 C GLY A 10 -0.380 -1.841 4.623 1.00 0.00 C ATOM 163 O GLY A 10 -1.024 -1.969 3.583 1.00 0.00 O ATOM 0 H GLY A 10 -0.135 0.746 3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.153 -0.625 6.301 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.376 -0.196 5.560 1.00 0.00 H new ATOM 167 N ARG A 11 0.136 -2.794 5.397 1.00 0.00 N ATOM 168 CA ARG A 11 0.164 -4.249 5.280 1.00 0.00 C ATOM 169 C ARG A 11 -0.592 -4.863 4.102 1.00 0.00 C ATOM 170 O ARG A 11 -1.735 -5.329 4.163 1.00 0.00 O ATOM 171 CB ARG A 11 -0.202 -4.909 6.647 1.00 0.00 C ATOM 172 CG ARG A 11 0.860 -4.899 7.776 1.00 0.00 C ATOM 173 CD ARG A 11 1.287 -3.518 8.309 1.00 0.00 C ATOM 174 NE ARG A 11 2.234 -3.663 9.458 1.00 0.00 N ATOM 175 CZ ARG A 11 2.852 -2.785 10.145 1.00 0.00 C ATOM 176 NH1 ARG A 11 2.731 -1.478 9.931 1.00 0.00 N ATOM 177 NH2 ARG A 11 3.649 -3.193 11.116 1.00 0.00 N ATOM 0 H ARG A 11 0.618 -2.516 6.252 1.00 0.00 H new ATOM 0 HA ARG A 11 1.197 -4.487 5.025 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.095 -4.413 7.027 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.471 -5.947 6.453 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.474 -5.482 8.612 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.749 -5.414 7.412 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.761 -2.946 7.511 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.407 -2.957 8.625 1.00 0.00 H new ATOM 0 HE ARG A 11 2.416 -4.627 9.739 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.121 -1.137 9.188 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.248 -0.816 10.510 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.758 -4.190 11.301 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.155 -2.511 11.681 1.00 0.00 H new ATOM 190 N CYS A 12 0.152 -4.745 3.022 1.00 0.00 N ATOM 191 CA CYS A 12 -0.366 -5.129 1.669 1.00 0.00 C ATOM 192 C CYS A 12 0.006 -6.589 1.281 1.00 0.00 C ATOM 193 O CYS A 12 0.591 -7.356 2.055 1.00 0.00 O ATOM 194 CB CYS A 12 -0.001 -4.054 0.634 1.00 0.00 C ATOM 195 SG CYS A 12 1.725 -4.130 0.237 1.00 0.00 S ATOM 0 H CYS A 12 1.110 -4.394 3.024 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.455 -5.152 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.594 -4.195 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.247 -3.067 1.025 1.00 0.00 H new ATOM 200 N LYS A 13 -0.402 -6.979 0.069 1.00 0.00 N ATOM 201 CA LYS A 13 0.088 -8.221 -0.587 1.00 0.00 C ATOM 202 C LYS A 13 -0.051 -8.084 -2.132 1.00 0.00 C ATOM 203 O LYS A 13 -0.894 -7.343 -2.657 1.00 0.00 O ATOM 204 CB LYS A 13 -0.492 -9.543 0.004 1.00 0.00 C ATOM 205 CG LYS A 13 -1.964 -9.931 -0.261 1.00 0.00 C ATOM 206 CD LYS A 13 -2.171 -10.879 -1.463 1.00 0.00 C ATOM 207 CE LYS A 13 -3.525 -11.610 -1.414 1.00 0.00 C ATOM 208 NZ LYS A 13 -3.709 -12.491 -2.581 1.00 0.00 N ATOM 0 H LYS A 13 -1.075 -6.456 -0.491 1.00 0.00 H new ATOM 0 HA LYS A 13 1.148 -8.322 -0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.129 -10.361 -0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.358 -9.500 1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.368 -10.405 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.542 -9.022 -0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.105 -10.306 -2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.366 -11.614 -1.484 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.588 -12.199 -0.499 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.333 -10.879 -1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.525 -13.115 -2.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.877 -11.913 -3.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.855 -13.068 -2.719 1.00 0.00 H new ATOM 221 N TRP A 14 0.802 -8.825 -2.858 1.00 0.00 N ATOM 222 CA TRP A 14 0.915 -8.723 -4.340 1.00 0.00 C ATOM 223 C TRP A 14 -0.194 -9.590 -4.996 1.00 0.00 C ATOM 224 O TRP A 14 -0.258 -10.809 -4.798 1.00 0.00 O ATOM 225 CB TRP A 14 2.336 -9.124 -4.819 1.00 0.00 C ATOM 226 CG TRP A 14 3.518 -8.269 -4.313 1.00 0.00 C ATOM 227 CD1 TRP A 14 3.514 -6.884 -4.002 1.00 0.00 C ATOM 228 CD2 TRP A 14 4.808 -8.701 -4.036 1.00 0.00 C ATOM 229 NE1 TRP A 14 4.772 -6.455 -3.550 1.00 0.00 N ATOM 230 CE2 TRP A 14 5.556 -7.590 -3.575 1.00 0.00 C ATOM 231 CE3 TRP A 14 5.410 -9.986 -4.108 1.00 0.00 C ATOM 232 CZ2 TRP A 14 6.905 -7.751 -3.178 1.00 0.00 C ATOM 233 CZ3 TRP A 14 6.742 -10.122 -3.712 1.00 0.00 C ATOM 234 CH2 TRP A 14 7.478 -9.022 -3.252 1.00 0.00 C ATOM 0 H TRP A 14 1.434 -9.511 -2.446 1.00 0.00 H new ATOM 0 HA TRP A 14 0.768 -7.688 -4.648 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.514 -10.157 -4.521 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.344 -9.101 -5.909 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.652 -6.241 -4.101 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.045 -5.514 -3.266 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.850 -10.839 -4.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 7.480 -6.907 -2.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 7.213 -11.092 -3.761 1.00 0.00 H new ATOM 0 HH2 TRP A 14 8.506 -9.160 -2.950 1.00 0.00 H new ATOM 245 N GLY A 15 -1.086 -8.917 -5.739 1.00 0.00 N ATOM 246 CA GLY A 15 -2.353 -9.523 -6.219 1.00 0.00 C ATOM 247 C GLY A 15 -3.493 -9.596 -5.164 1.00 0.00 C ATOM 248 O GLY A 15 -4.220 -10.592 -5.126 1.00 0.00 O ATOM 0 H GLY A 15 -0.958 -7.946 -6.026 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.709 -8.951 -7.076 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.143 -10.532 -6.574 1.00 0.00 H new ATOM 252 N GLY A 16 -3.644 -8.544 -4.339 1.00 0.00 N ATOM 253 CA GLY A 16 -4.606 -8.507 -3.219 1.00 0.00 C ATOM 254 C GLY A 16 -5.711 -7.465 -3.419 1.00 0.00 C ATOM 255 O GLY A 16 -6.154 -7.153 -4.530 1.00 0.00 O ATOM 0 H GLY A 16 -3.098 -7.688 -4.431 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.059 -9.492 -3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.072 -8.290 -2.294 1.00 0.00 H new ATOM 259 N THR A 17 -6.118 -6.921 -2.268 1.00 0.00 N ATOM 260 CA THR A 17 -6.999 -5.715 -2.190 1.00 0.00 C ATOM 261 C THR A 17 -6.224 -4.491 -2.804 1.00 0.00 C ATOM 262 O THR A 17 -5.051 -4.322 -2.447 1.00 0.00 O ATOM 263 CB THR A 17 -7.476 -5.385 -0.733 1.00 0.00 C ATOM 264 OG1 THR A 17 -7.475 -6.514 0.138 1.00 0.00 O ATOM 265 CG2 THR A 17 -8.875 -4.779 -0.682 1.00 0.00 C ATOM 0 H THR A 17 -5.855 -7.292 -1.355 1.00 0.00 H new ATOM 0 HA THR A 17 -7.905 -5.927 -2.757 1.00 0.00 H new ATOM 0 HB THR A 17 -6.740 -4.658 -0.391 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.780 -6.241 1.028 1.00 0.00 H new ATOM 0 HG21 THR A 17 -9.145 -4.574 0.354 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.890 -3.850 -1.252 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.591 -5.480 -1.112 1.00 0.00 H new ATOM 273 N PRO A 18 -6.778 -3.646 -3.722 1.00 0.00 N ATOM 274 CA PRO A 18 -6.029 -2.525 -4.374 1.00 0.00 C ATOM 275 C PRO A 18 -5.166 -1.516 -3.569 1.00 0.00 C ATOM 276 O PRO A 18 -4.137 -1.010 -4.020 1.00 0.00 O ATOM 277 CB PRO A 18 -7.142 -1.789 -5.162 1.00 0.00 C ATOM 278 CG PRO A 18 -8.386 -2.119 -4.335 1.00 0.00 C ATOM 279 CD PRO A 18 -8.207 -3.611 -4.090 1.00 0.00 C ATOM 0 HA PRO A 18 -5.211 -2.990 -4.924 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.961 -0.715 -5.217 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.225 -2.152 -6.187 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.421 -1.553 -3.404 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.307 -1.901 -4.876 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.851 -3.982 -3.292 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.423 -4.207 -4.977 1.00 0.00 H new ATOM 287 N CYS A 19 -5.720 -1.243 -2.401 1.00 0.00 N ATOM 288 CA CYS A 19 -5.361 -0.128 -1.495 1.00 0.00 C ATOM 289 C CYS A 19 -6.129 1.124 -2.008 1.00 0.00 C ATOM 290 O CYS A 19 -6.138 1.446 -3.204 1.00 0.00 O ATOM 291 CB CYS A 19 -3.881 0.211 -1.242 1.00 0.00 C ATOM 292 SG CYS A 19 -2.739 -1.185 -1.118 1.00 0.00 S ATOM 0 H CYS A 19 -6.475 -1.815 -2.024 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.649 -0.475 -0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.538 0.861 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.817 0.787 -0.319 1.00 0.00 H new ATOM 297 N CYS A 20 -6.784 1.815 -1.077 1.00 0.00 N ATOM 298 CA CYS A 20 -7.767 2.881 -1.407 1.00 0.00 C ATOM 299 C CYS A 20 -7.104 4.271 -1.624 1.00 0.00 C ATOM 300 O CYS A 20 -7.287 4.890 -2.675 1.00 0.00 O ATOM 301 CB CYS A 20 -8.886 2.923 -0.335 1.00 0.00 C ATOM 302 SG CYS A 20 -10.488 2.846 -1.147 1.00 0.00 S ATOM 0 H CYS A 20 -6.660 1.664 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.220 2.628 -2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.775 2.088 0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.807 3.837 0.254 1.00 0.00 H new ATOM 307 N ARG A 21 -6.364 4.740 -0.602 1.00 0.00 N ATOM 308 CA ARG A 21 -5.816 6.118 -0.517 1.00 0.00 C ATOM 309 C ARG A 21 -4.269 6.059 -0.310 1.00 0.00 C ATOM 310 O ARG A 21 -3.749 6.363 0.768 1.00 0.00 O ATOM 311 CB ARG A 21 -6.607 6.920 0.566 1.00 0.00 C ATOM 312 CG ARG A 21 -6.796 6.253 1.958 1.00 0.00 C ATOM 313 CD ARG A 21 -7.521 7.095 3.022 1.00 0.00 C ATOM 314 NE ARG A 21 -8.981 7.187 2.764 1.00 0.00 N ATOM 315 CZ ARG A 21 -9.901 7.550 3.678 1.00 0.00 C ATOM 316 NH1 ARG A 21 -9.613 7.879 4.936 1.00 0.00 N ATOM 317 NH2 ARG A 21 -11.167 7.580 3.304 1.00 0.00 N ATOM 0 H ARG A 21 -6.123 4.166 0.206 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.956 6.666 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.100 7.873 0.716 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.595 7.144 0.164 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.350 5.324 1.820 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.813 5.984 2.345 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.354 6.656 4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.093 8.097 3.043 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.311 6.959 1.826 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.645 7.865 5.258 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.360 8.145 5.577 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.422 7.333 2.348 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.890 7.850 3.971 1.00 0.00 H new ATOM 330 N GLY A 22 -3.549 5.681 -1.384 1.00 0.00 N ATOM 331 CA GLY A 22 -2.068 5.631 -1.407 1.00 0.00 C ATOM 332 C GLY A 22 -1.514 4.208 -1.616 1.00 0.00 C ATOM 333 O GLY A 22 -0.978 3.621 -0.675 1.00 0.00 O ATOM 0 H GLY A 22 -3.977 5.400 -2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.701 6.278 -2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.682 6.030 -0.469 1.00 0.00 H new ATOM 337 N ARG A 23 -1.621 3.682 -2.850 1.00 0.00 N ATOM 338 CA ARG A 23 -1.181 2.301 -3.197 1.00 0.00 C ATOM 339 C ARG A 23 0.296 2.213 -3.671 1.00 0.00 C ATOM 340 O ARG A 23 0.995 3.212 -3.830 1.00 0.00 O ATOM 341 CB ARG A 23 -2.201 1.668 -4.185 1.00 0.00 C ATOM 342 CG ARG A 23 -2.201 2.220 -5.617 1.00 0.00 C ATOM 343 CD ARG A 23 -3.237 1.559 -6.540 1.00 0.00 C ATOM 344 NE ARG A 23 -3.122 2.111 -7.911 1.00 0.00 N ATOM 345 CZ ARG A 23 -3.647 1.548 -9.015 1.00 0.00 C ATOM 346 NH1 ARG A 23 -4.352 0.418 -9.011 1.00 0.00 N ATOM 347 NH2 ARG A 23 -3.446 2.151 -10.172 1.00 0.00 N ATOM 0 H ARG A 23 -2.013 4.195 -3.640 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.180 1.704 -2.285 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.009 0.596 -4.233 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.201 1.795 -3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.392 3.293 -5.582 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.208 2.087 -6.047 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.082 0.480 -6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.242 1.730 -6.154 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.606 2.983 -8.026 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.522 -0.074 -8.134 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.722 0.045 -9.885 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.907 3.016 -10.209 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.830 1.752 -11.029 1.00 0.00 H new ATOM 360 N GLY A 24 0.745 0.973 -3.867 1.00 0.00 N ATOM 361 CA GLY A 24 2.168 0.653 -4.104 1.00 0.00 C ATOM 362 C GLY A 24 2.365 -0.854 -4.058 1.00 0.00 C ATOM 363 O GLY A 24 2.159 -1.601 -5.017 1.00 0.00 O ATOM 0 H GLY A 24 0.137 0.154 -3.867 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.482 1.042 -5.073 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.790 1.135 -3.350 1.00 0.00 H new ATOM 367 N CYS A 25 2.772 -1.209 -2.855 1.00 0.00 N ATOM 368 CA CYS A 25 2.949 -2.584 -2.360 1.00 0.00 C ATOM 369 C CYS A 25 4.412 -3.047 -2.548 1.00 0.00 C ATOM 370 O CYS A 25 4.798 -3.516 -3.620 1.00 0.00 O ATOM 371 CB CYS A 25 1.882 -3.649 -2.718 1.00 0.00 C ATOM 372 SG CYS A 25 1.992 -4.990 -1.543 1.00 0.00 S ATOM 0 H CYS A 25 3.005 -0.514 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 25 2.736 -2.502 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.886 -3.208 -2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.043 -4.020 -3.730 1.00 0.00 H new ATOM 377 N ILE A 26 5.207 -2.867 -1.481 1.00 0.00 N ATOM 378 CA ILE A 26 6.557 -3.478 -1.326 1.00 0.00 C ATOM 379 C ILE A 26 6.437 -4.340 -0.044 1.00 0.00 C ATOM 380 O ILE A 26 5.825 -3.911 0.953 1.00 0.00 O ATOM 381 CB ILE A 26 7.736 -2.480 -1.118 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.839 -1.320 -2.146 1.00 0.00 C ATOM 383 CG2 ILE A 26 9.077 -3.224 -0.902 1.00 0.00 C ATOM 384 CD1 ILE A 26 7.867 -1.668 -3.643 1.00 0.00 C ATOM 0 H ILE A 26 4.936 -2.288 -0.686 1.00 0.00 H new ATOM 0 HA ILE A 26 6.801 -4.009 -2.246 1.00 0.00 H new ATOM 0 HB ILE A 26 7.489 -1.954 -0.196 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.995 -0.651 -1.977 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.744 -0.756 -1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.877 -2.498 -0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.003 -3.859 -0.019 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.296 -3.840 -1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.941 -0.751 -4.228 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.728 -2.303 -3.853 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.952 -2.197 -3.911 1.00 0.00 H new ATOM 396 N CYS A 27 7.081 -5.528 -0.086 1.00 0.00 N ATOM 397 CA CYS A 27 6.869 -6.565 0.948 1.00 0.00 C ATOM 398 C CYS A 27 8.042 -7.405 1.593 1.00 0.00 C ATOM 399 O CYS A 27 8.936 -7.917 0.916 1.00 0.00 O ATOM 400 CB CYS A 27 5.952 -7.666 0.456 1.00 0.00 C ATOM 401 SG CYS A 27 4.470 -7.138 -0.389 1.00 0.00 S ATOM 0 H CYS A 27 7.744 -5.790 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 27 6.520 -5.872 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.519 -8.309 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.660 -8.276 1.311 1.00 0.00 H new ATOM 406 N SER A 28 7.803 -7.673 2.900 1.00 0.00 N ATOM 407 CA SER A 28 8.451 -8.695 3.771 1.00 0.00 C ATOM 408 C SER A 28 9.953 -8.609 4.015 1.00 0.00 C ATOM 409 O SER A 28 10.474 -8.007 4.955 1.00 0.00 O ATOM 410 CB SER A 28 7.795 -10.089 3.609 1.00 0.00 C ATOM 411 OG SER A 28 8.280 -10.849 2.510 1.00 0.00 O ATOM 0 H SER A 28 7.100 -7.143 3.415 1.00 0.00 H new ATOM 0 HA SER A 28 8.206 -8.391 4.789 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.953 -10.658 4.525 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.719 -9.958 3.496 1.00 0.00 H new ATOM 0 HG SER A 28 7.818 -11.712 2.480 1.00 0.00 H new ATOM 417 N ILE A 29 10.577 -9.197 3.031 1.00 0.00 N ATOM 418 CA ILE A 29 12.065 -9.121 2.772 1.00 0.00 C ATOM 419 C ILE A 29 12.753 -7.722 3.028 1.00 0.00 C ATOM 420 O ILE A 29 13.863 -7.617 3.558 1.00 0.00 O ATOM 421 CB ILE A 29 12.511 -9.788 1.411 1.00 0.00 C ATOM 422 CG1 ILE A 29 11.814 -11.142 1.048 1.00 0.00 C ATOM 423 CG2 ILE A 29 14.046 -10.014 1.353 1.00 0.00 C ATOM 424 CD1 ILE A 29 10.604 -11.000 0.110 1.00 0.00 C ATOM 0 H ILE A 29 10.087 -9.769 2.344 1.00 0.00 H new ATOM 0 HA ILE A 29 12.467 -9.745 3.570 1.00 0.00 H new ATOM 0 HB ILE A 29 12.186 -9.055 0.673 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.546 -11.800 0.580 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.490 -11.629 1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.310 -10.474 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 29 14.559 -9.057 1.448 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.348 -10.670 2.169 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.181 -11.985 -0.090 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.850 -10.370 0.582 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.922 -10.544 -0.828 1.00 0.00 H new ATOM 436 N MET A 30 12.021 -6.695 2.623 1.00 0.00 N ATOM 437 CA MET A 30 12.263 -5.266 2.985 1.00 0.00 C ATOM 438 C MET A 30 10.940 -4.449 3.189 1.00 0.00 C ATOM 439 O MET A 30 10.996 -3.431 3.887 1.00 0.00 O ATOM 440 CB MET A 30 13.207 -4.587 1.979 1.00 0.00 C ATOM 441 CG MET A 30 13.890 -3.289 2.446 1.00 0.00 C ATOM 442 SD MET A 30 14.969 -2.652 1.143 1.00 0.00 S ATOM 443 CE MET A 30 13.799 -1.757 0.096 1.00 0.00 C ATOM 0 H MET A 30 11.212 -6.814 2.014 1.00 0.00 H new ATOM 0 HA MET A 30 12.759 -5.274 3.956 1.00 0.00 H new ATOM 0 HB2 MET A 30 13.983 -5.301 1.704 1.00 0.00 H new ATOM 0 HB3 MET A 30 12.641 -4.368 1.074 1.00 0.00 H new ATOM 0 HG2 MET A 30 13.137 -2.544 2.702 1.00 0.00 H new ATOM 0 HG3 MET A 30 14.470 -3.479 3.349 1.00 0.00 H new ATOM 0 HE1 MET A 30 14.330 -1.314 -0.746 1.00 0.00 H new ATOM 0 HE2 MET A 30 13.041 -2.447 -0.275 1.00 0.00 H new ATOM 0 HE3 MET A 30 13.319 -0.970 0.677 1.00 0.00 H new ATOM 453 N GLY A 31 9.781 -4.824 2.587 1.00 0.00 N ATOM 454 CA GLY A 31 8.444 -4.299 2.990 1.00 0.00 C ATOM 455 C GLY A 31 8.121 -4.179 4.509 1.00 0.00 C ATOM 456 O GLY A 31 7.632 -3.199 5.067 1.00 0.00 O ATOM 0 H GLY A 31 9.743 -5.491 1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.329 -3.310 2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.686 -4.940 2.539 1.00 0.00 H new ATOM 460 N THR A 32 8.465 -5.331 5.082 1.00 0.00 N ATOM 461 CA THR A 32 8.208 -5.848 6.411 1.00 0.00 C ATOM 462 C THR A 32 6.696 -6.081 6.648 1.00 0.00 C ATOM 463 O THR A 32 5.883 -5.178 6.861 1.00 0.00 O ATOM 464 CB THR A 32 9.162 -5.549 7.561 1.00 0.00 C ATOM 465 OG1 THR A 32 8.702 -4.444 8.328 1.00 0.00 O ATOM 466 CG2 THR A 32 10.638 -5.305 7.114 1.00 0.00 C ATOM 0 H THR A 32 9.004 -6.010 4.544 1.00 0.00 H new ATOM 0 HA THR A 32 8.639 -6.849 6.434 1.00 0.00 H new ATOM 0 HB THR A 32 9.167 -6.450 8.174 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.329 -4.271 9.061 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.254 -5.099 7.989 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.016 -6.192 6.605 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.676 -4.453 6.435 1.00 0.00 H new ATOM 474 N ASN A 33 6.431 -7.379 6.490 1.00 0.00 N ATOM 475 CA ASN A 33 5.131 -7.996 6.123 1.00 0.00 C ATOM 476 C ASN A 33 4.046 -7.097 5.419 1.00 0.00 C ATOM 477 O ASN A 33 2.897 -6.892 5.809 1.00 0.00 O ATOM 478 CB ASN A 33 4.745 -9.227 6.935 1.00 0.00 C ATOM 479 CG ASN A 33 3.848 -8.982 8.160 1.00 0.00 C ATOM 480 OD1 ASN A 33 4.270 -8.392 9.154 1.00 0.00 O ATOM 481 ND2 ASN A 33 2.602 -9.425 8.113 1.00 0.00 N ATOM 0 H ASN A 33 7.158 -8.083 6.621 1.00 0.00 H new ATOM 0 HA ASN A 33 5.320 -8.504 5.177 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.236 -9.928 6.273 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.660 -9.715 7.273 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.979 -9.279 8.907 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.265 -9.912 7.283 1.00 0.00 H new ATOM 488 N CYS A 34 4.624 -6.583 4.339 1.00 0.00 N ATOM 489 CA CYS A 34 4.204 -5.519 3.435 1.00 0.00 C ATOM 490 C CYS A 34 3.687 -4.196 4.012 1.00 0.00 C ATOM 491 O CYS A 34 3.568 -3.969 5.219 1.00 0.00 O ATOM 492 CB CYS A 34 3.435 -6.126 2.249 1.00 0.00 C ATOM 493 SG CYS A 34 3.874 -5.567 0.630 1.00 0.00 S ATOM 0 H CYS A 34 5.524 -6.957 4.037 1.00 0.00 H new ATOM 0 HA CYS A 34 5.127 -5.080 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.566 -7.208 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.373 -5.929 2.398 1.00 0.00 H new ATOM 498 N GLU A 35 3.486 -3.321 3.032 1.00 0.00 N ATOM 499 CA GLU A 35 2.981 -1.933 3.239 1.00 0.00 C ATOM 500 C GLU A 35 2.373 -1.420 1.901 1.00 0.00 C ATOM 501 O GLU A 35 2.989 -1.646 0.857 1.00 0.00 O ATOM 502 CB GLU A 35 4.129 -0.921 3.596 1.00 0.00 C ATOM 503 CG GLU A 35 5.075 -1.171 4.791 1.00 0.00 C ATOM 504 CD GLU A 35 4.515 -0.863 6.178 1.00 0.00 C ATOM 505 OE1 GLU A 35 3.851 -1.660 6.836 1.00 0.00 O ATOM 506 OE2 GLU A 35 4.850 0.398 6.604 1.00 0.00 O ATOM 0 H GLU A 35 3.666 -3.541 2.052 1.00 0.00 H new ATOM 0 HA GLU A 35 2.262 -1.978 4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.755 -0.825 2.709 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.659 0.048 3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.381 -2.217 4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.974 -0.573 4.645 1.00 0.00 H new ATOM 514 N CYS A 36 1.249 -0.657 1.893 1.00 0.00 N ATOM 515 CA CYS A 36 0.778 0.028 0.646 1.00 0.00 C ATOM 516 C CYS A 36 1.569 1.365 0.522 1.00 0.00 C ATOM 517 O CYS A 36 1.090 2.434 0.915 1.00 0.00 O ATOM 518 CB CYS A 36 -0.730 0.301 0.749 1.00 0.00 C ATOM 519 SG CYS A 36 -1.819 -1.135 0.665 1.00 0.00 S ATOM 0 H CYS A 36 0.660 -0.499 2.711 1.00 0.00 H new ATOM 0 HA CYS A 36 0.950 -0.593 -0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.919 0.817 1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.008 0.986 -0.052 1.00 0.00 H new ATOM 524 N LYS A 37 2.809 1.294 -0.002 1.00 0.00 N ATOM 525 CA LYS A 37 3.771 2.433 0.030 1.00 0.00 C ATOM 526 C LYS A 37 3.230 3.602 -0.859 1.00 0.00 C ATOM 527 O LYS A 37 2.918 3.327 -2.017 1.00 0.00 O ATOM 528 CB LYS A 37 5.165 1.904 -0.364 1.00 0.00 C ATOM 529 CG LYS A 37 6.324 2.901 -0.136 1.00 0.00 C ATOM 530 CD LYS A 37 7.729 2.366 -0.493 1.00 0.00 C ATOM 531 CE LYS A 37 8.048 2.206 -1.994 1.00 0.00 C ATOM 532 NZ LYS A 37 8.149 3.489 -2.716 1.00 0.00 N ATOM 0 H LYS A 37 3.177 0.458 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 37 3.874 2.858 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.368 0.996 0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.147 1.623 -1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.133 3.797 -0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.322 3.203 0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.469 3.037 -0.057 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.856 1.396 -0.013 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.987 1.663 -2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.273 1.597 -2.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.365 3.308 -3.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.246 4.000 -2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.907 4.064 -2.297 1.00 0.00 H new