USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 366 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 Set 1.1: A 251 HIS :FLIP no HD1:sc= 0.308 F(o=-2.8,f=-2.1) USER MOD Set 1.2: B 211 TYR OH : rot -7:sc= -2.42! USER MOD Set 2.1: A 250 ASN : amide:sc= 1.15 K(o=1.6,f=-12!) USER MOD Set 2.2: A 253 ASN : amide:sc= 0.423 K(o=1.6,f=-9.5!) USER MOD Set 3.1: A 238 GLN : amide:sc= -0.922 X(o=-2,f=-2.4) USER MOD Set 3.2: A 248 TYR OH : rot -71:sc= -1.03 USER MOD Single : A 240 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 241 THR OG1 : rot 180:sc= -0.0101 USER MOD Single : A 242 GLN : amide:sc= 0.0581 X(o=0.058,f=-0.072) USER MOD Single : A 247 TYR OH : rot 50:sc= -2.16! USER MOD Single : A 252 LYS NZ :NH3+ 164:sc= 1.14 (180deg=0.961) USER MOD Single : A 254 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 THR OG1 : rot -170:sc= 0.794 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot 36:sc= 0.124 USER MOD Single : B 212 SER OG : rot 180:sc= -1.3 USER MOD Single : B 214 TYR OH : rot 180:sc= 0 USER MOD Single : B 216 MET CE :methyl -158:sc= -0.206 (180deg=-0.881) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 9.866 -1.059 -5.751 1.00 15.00 N ATOM 2 CA GLY A 230 11.287 -1.375 -5.465 1.00 15.00 C ATOM 3 C GLY A 230 11.473 -1.845 -4.040 1.00 15.00 C ATOM 4 O GLY A 230 10.646 -2.599 -3.528 1.00 15.00 O ATOM 0 HA2 GLY A 230 11.635 -2.146 -6.152 1.00 15.00 H new ATOM 0 HA3 GLY A 230 11.900 -0.491 -5.641 1.00 15.00 H new ATOM 10 N PRO A 231 12.555 -1.430 -3.371 1.00 15.00 N ATOM 11 CA PRO A 231 12.779 -1.758 -1.975 1.00 15.00 C ATOM 12 C PRO A 231 12.097 -0.756 -1.051 1.00 15.00 C ATOM 13 O PRO A 231 12.492 0.406 -0.982 1.00 15.00 O ATOM 14 CB PRO A 231 14.299 -1.687 -1.840 1.00 15.00 C ATOM 15 CG PRO A 231 14.751 -0.719 -2.892 1.00 15.00 C ATOM 16 CD PRO A 231 13.645 -0.607 -3.919 1.00 15.00 C ATOM 0 HA PRO A 231 12.369 -2.729 -1.696 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.589 -1.349 -0.845 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.752 -2.667 -1.988 1.00 15.00 H new ATOM 0 HG2 PRO A 231 14.963 0.255 -2.450 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.673 -1.065 -3.359 1.00 15.00 H new ATOM 0 HD2 PRO A 231 13.332 0.428 -4.055 1.00 15.00 H new ATOM 0 HD3 PRO A 231 13.968 -0.973 -4.893 1.00 15.00 H new ATOM 24 N LEU A 232 11.053 -1.194 -0.371 1.00 15.00 N ATOM 25 CA LEU A 232 10.279 -0.297 0.469 1.00 15.00 C ATOM 26 C LEU A 232 10.857 -0.213 1.882 1.00 15.00 C ATOM 27 O LEU A 232 11.592 -1.106 2.304 1.00 15.00 O ATOM 28 CB LEU A 232 8.794 -0.672 0.537 1.00 15.00 C ATOM 29 CG LEU A 232 7.942 -0.277 -0.676 1.00 15.00 C ATOM 30 CD1 LEU A 232 7.973 1.210 -0.944 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.367 -1.022 -1.921 1.00 15.00 C ATOM 0 H LEU A 232 10.723 -2.159 -0.383 1.00 15.00 H new ATOM 0 HA LEU A 232 10.349 0.682 -0.004 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.718 -1.751 0.673 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.363 -0.208 1.424 1.00 15.00 H new ATOM 0 HG LEU A 232 6.919 -0.556 -0.425 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.354 1.436 -1.812 1.00 15.00 H new ATOM 0 HD12 LEU A 232 7.588 1.744 -0.075 1.00 15.00 H new ATOM 0 HD13 LEU A 232 8.999 1.523 -1.138 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.741 -0.716 -2.759 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.409 -0.793 -2.144 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.257 -2.094 -1.759 1.00 15.00 H new ATOM 43 N PRO A 233 10.504 0.855 2.639 1.00 15.00 N ATOM 44 CA PRO A 233 11.033 1.134 3.997 1.00 15.00 C ATOM 45 C PRO A 233 10.766 0.025 5.023 1.00 15.00 C ATOM 46 O PRO A 233 11.247 0.109 6.155 1.00 15.00 O ATOM 47 CB PRO A 233 10.261 2.404 4.381 1.00 15.00 C ATOM 48 CG PRO A 233 10.055 3.065 3.080 1.00 15.00 C ATOM 49 CD PRO A 233 9.570 1.939 2.241 1.00 15.00 C ATOM 0 HA PRO A 233 12.119 1.222 3.993 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.316 2.170 4.871 1.00 15.00 H new ATOM 0 HB3 PRO A 233 10.829 3.031 5.068 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.325 3.872 3.142 1.00 15.00 H new ATOM 0 HG3 PRO A 233 10.977 3.498 2.691 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.532 1.685 2.454 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.631 2.164 1.176 1.00 15.00 H new ATOM 57 N ASP A 234 9.936 -0.953 4.636 1.00 15.00 N ATOM 58 CA ASP A 234 9.550 -2.097 5.488 1.00 15.00 C ATOM 59 C ASP A 234 8.347 -1.751 6.338 1.00 15.00 C ATOM 60 O ASP A 234 7.967 -2.496 7.242 1.00 15.00 O ATOM 61 CB ASP A 234 10.687 -2.593 6.392 1.00 15.00 C ATOM 62 CG ASP A 234 11.753 -3.363 5.646 1.00 15.00 C ATOM 63 OD1 ASP A 234 11.471 -4.485 5.180 1.00 15.00 O1- ATOM 64 OD2 ASP A 234 12.891 -2.863 5.547 1.00 15.00 O ATOM 0 H ASP A 234 9.506 -0.977 3.711 1.00 15.00 H new ATOM 0 HA ASP A 234 9.303 -2.908 4.803 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.146 -1.738 6.888 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.270 -3.228 7.173 1.00 15.00 H new ATOM 69 N GLY A 235 7.746 -0.621 6.038 1.00 15.00 N ATOM 70 CA GLY A 235 6.491 -0.281 6.655 1.00 15.00 C ATOM 71 C GLY A 235 5.335 -0.806 5.840 1.00 15.00 C ATOM 72 O GLY A 235 4.368 -1.333 6.382 1.00 15.00 O ATOM 0 H GLY A 235 8.104 0.069 5.378 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.451 -0.697 7.662 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.410 0.802 6.754 1.00 15.00 H new ATOM 76 N TRP A 236 5.470 -0.712 4.526 1.00 15.00 N ATOM 77 CA TRP A 236 4.381 -1.029 3.618 1.00 15.00 C ATOM 78 C TRP A 236 4.740 -1.997 2.508 1.00 15.00 C ATOM 79 O TRP A 236 5.870 -2.041 2.026 1.00 15.00 O ATOM 80 CB TRP A 236 3.748 0.244 3.054 1.00 15.00 C ATOM 81 CG TRP A 236 4.654 1.442 2.923 1.00 15.00 C ATOM 82 CD1 TRP A 236 5.996 1.499 2.653 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.229 2.792 3.095 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.409 2.808 2.646 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.343 3.619 2.919 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.001 3.370 3.381 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.264 5.005 3.029 1.00 15.00 C ATOM 88 CZ3 TRP A 236 2.916 4.743 3.490 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.044 5.549 3.317 1.00 15.00 C ATOM 0 H TRP A 236 6.330 -0.417 4.063 1.00 15.00 H new ATOM 0 HA TRP A 236 3.648 -1.557 4.228 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.340 0.015 2.070 1.00 15.00 H new ATOM 0 HB3 TRP A 236 2.908 0.519 3.692 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.632 0.645 2.473 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.361 3.126 2.466 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.124 2.754 3.516 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.136 5.628 2.892 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 1.964 5.201 3.712 1.00 15.00 H new ATOM 0 HH2 TRP A 236 3.950 6.621 3.413 1.00 15.00 H new ATOM 100 N GLU A 237 3.717 -2.747 2.104 1.00 15.00 N ATOM 101 CA GLU A 237 3.826 -3.806 1.119 1.00 15.00 C ATOM 102 C GLU A 237 2.807 -3.522 0.008 1.00 15.00 C ATOM 103 O GLU A 237 1.709 -3.034 0.291 1.00 15.00 O ATOM 104 CB GLU A 237 3.523 -5.136 1.824 1.00 15.00 C ATOM 105 CG GLU A 237 4.239 -6.346 1.245 1.00 15.00 C ATOM 106 CD GLU A 237 3.743 -6.766 -0.119 1.00 15.00 C ATOM 107 OE1 GLU A 237 2.792 -7.574 -0.182 1.00 15.00 O ATOM 108 OE2 GLU A 237 4.320 -6.310 -1.126 1.00 15.00 O1- ATOM 0 H GLU A 237 2.770 -2.628 2.464 1.00 15.00 H new ATOM 0 HA GLU A 237 4.822 -3.858 0.679 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.792 -5.042 2.876 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.448 -5.315 1.784 1.00 15.00 H new ATOM 0 HG2 GLU A 237 5.305 -6.127 1.180 1.00 15.00 H new ATOM 0 HG3 GLU A 237 4.128 -7.184 1.933 1.00 15.00 H new ATOM 115 N GLN A 238 3.146 -3.849 -1.234 1.00 15.00 N ATOM 116 CA GLN A 238 2.322 -3.468 -2.378 1.00 15.00 C ATOM 117 C GLN A 238 1.270 -4.549 -2.699 1.00 15.00 C ATOM 118 O GLN A 238 1.613 -5.652 -3.127 1.00 15.00 O ATOM 119 CB GLN A 238 3.218 -3.211 -3.597 1.00 15.00 C ATOM 120 CG GLN A 238 2.470 -2.989 -4.899 1.00 15.00 C ATOM 121 CD GLN A 238 3.413 -2.863 -6.081 1.00 15.00 C ATOM 122 OE1 GLN A 238 4.536 -2.378 -5.946 1.00 15.00 O ATOM 123 NE2 GLN A 238 2.974 -3.315 -7.245 1.00 15.00 N ATOM 0 H GLN A 238 3.985 -4.377 -1.476 1.00 15.00 H new ATOM 0 HA GLN A 238 1.785 -2.553 -2.126 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.839 -2.338 -3.397 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.892 -4.059 -3.721 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.784 -3.819 -5.069 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.865 -2.086 -4.820 1.00 15.00 H new ATOM 0 HE21 GLN A 238 2.037 -3.710 -7.318 1.00 15.00 H new ATOM 0 HE22 GLN A 238 3.573 -3.268 -8.069 1.00 15.00 H new ATOM 132 N ALA A 239 -0.012 -4.231 -2.480 1.00 15.00 N ATOM 133 CA ALA A 239 -1.099 -5.162 -2.750 1.00 15.00 C ATOM 134 C ALA A 239 -1.980 -4.636 -3.881 1.00 15.00 C ATOM 135 O ALA A 239 -2.085 -3.432 -4.080 1.00 15.00 O ATOM 136 CB ALA A 239 -1.922 -5.387 -1.490 1.00 15.00 C ATOM 0 H ALA A 239 -0.316 -3.329 -2.114 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.675 -6.117 -3.062 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -2.732 -6.085 -1.704 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.285 -5.800 -0.708 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.340 -4.438 -1.154 1.00 15.00 H new ATOM 142 N MET A 240 -2.589 -5.536 -4.636 1.00 15.00 N ATOM 143 CA MET A 240 -3.421 -5.142 -5.772 1.00 15.00 C ATOM 144 C MET A 240 -4.898 -5.123 -5.381 1.00 15.00 C ATOM 145 O MET A 240 -5.403 -6.091 -4.809 1.00 15.00 O ATOM 146 CB MET A 240 -3.216 -6.117 -6.934 1.00 15.00 C ATOM 147 CG MET A 240 -1.764 -6.275 -7.358 1.00 15.00 C ATOM 148 SD MET A 240 -1.561 -7.464 -8.702 1.00 15.00 S ATOM 149 CE MET A 240 0.225 -7.528 -8.838 1.00 15.00 C ATOM 0 H MET A 240 -2.526 -6.543 -4.487 1.00 15.00 H new ATOM 0 HA MET A 240 -3.125 -4.139 -6.079 1.00 15.00 H new ATOM 0 HB2 MET A 240 -3.609 -7.093 -6.650 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.799 -5.775 -7.789 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.373 -5.307 -7.672 1.00 15.00 H new ATOM 0 HG3 MET A 240 -1.172 -6.596 -6.501 1.00 15.00 H new ATOM 0 HE1 MET A 240 0.505 -8.223 -9.630 1.00 15.00 H new ATOM 0 HE2 MET A 240 0.608 -6.535 -9.075 1.00 15.00 H new ATOM 0 HE3 MET A 240 0.650 -7.865 -7.892 1.00 15.00 H new ATOM 159 N THR A 241 -5.593 -4.029 -5.691 1.00 15.00 N ATOM 160 CA THR A 241 -7.031 -3.966 -5.465 1.00 15.00 C ATOM 161 C THR A 241 -7.783 -3.985 -6.796 1.00 15.00 C ATOM 162 O THR A 241 -7.293 -3.473 -7.814 1.00 15.00 O ATOM 163 CB THR A 241 -7.461 -2.727 -4.636 1.00 15.00 C ATOM 164 OG1 THR A 241 -8.857 -2.809 -4.327 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.190 -1.424 -5.371 1.00 15.00 C ATOM 0 H THR A 241 -5.187 -3.185 -6.095 1.00 15.00 H new ATOM 0 HA THR A 241 -7.290 -4.849 -4.881 1.00 15.00 H new ATOM 0 HB THR A 241 -6.869 -2.728 -3.721 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.122 -2.025 -3.802 1.00 15.00 H new ATOM 0 HG21 THR A 241 -7.507 -0.585 -4.752 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.123 -1.339 -5.579 1.00 15.00 H new ATOM 0 HG23 THR A 241 -7.745 -1.413 -6.309 1.00 15.00 H new ATOM 173 N GLN A 242 -8.988 -4.554 -6.764 1.00 15.00 N ATOM 174 CA GLN A 242 -9.794 -4.778 -7.963 1.00 15.00 C ATOM 175 C GLN A 242 -10.240 -3.461 -8.606 1.00 15.00 C ATOM 176 O GLN A 242 -10.762 -3.448 -9.722 1.00 15.00 O ATOM 177 CB GLN A 242 -11.012 -5.639 -7.605 1.00 15.00 C ATOM 178 CG GLN A 242 -11.898 -5.996 -8.788 1.00 15.00 C ATOM 179 CD GLN A 242 -13.066 -6.882 -8.403 1.00 15.00 C ATOM 180 OE1 GLN A 242 -14.141 -6.797 -8.993 1.00 15.00 O ATOM 181 NE2 GLN A 242 -12.861 -7.750 -7.423 1.00 15.00 N ATOM 0 H GLN A 242 -9.433 -4.873 -5.904 1.00 15.00 H new ATOM 0 HA GLN A 242 -9.177 -5.300 -8.695 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -10.666 -6.560 -7.135 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -11.611 -5.109 -6.865 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -12.277 -5.080 -9.241 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -11.299 -6.502 -9.545 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -11.954 -7.789 -6.958 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -13.610 -8.379 -7.134 1.00 15.00 H new ATOM 190 N ASP A 243 -10.028 -2.352 -7.907 1.00 15.00 N ATOM 191 CA ASP A 243 -10.386 -1.038 -8.437 1.00 15.00 C ATOM 192 C ASP A 243 -9.419 -0.628 -9.553 1.00 15.00 C ATOM 193 O ASP A 243 -9.557 0.435 -10.158 1.00 15.00 O ATOM 194 CB ASP A 243 -10.397 0.009 -7.313 1.00 15.00 C ATOM 195 CG ASP A 243 -11.162 1.266 -7.691 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.289 1.146 -8.214 1.00 15.00 O1- ATOM 197 OD2 ASP A 243 -10.645 2.384 -7.464 1.00 15.00 O ATOM 0 H ASP A 243 -9.612 -2.334 -6.976 1.00 15.00 H new ATOM 0 HA ASP A 243 -11.389 -1.096 -8.860 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -10.843 -0.428 -6.419 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.371 0.275 -7.060 1.00 15.00 H new ATOM 202 N GLY A 244 -8.441 -1.489 -9.821 1.00 15.00 N ATOM 203 CA GLY A 244 -7.522 -1.258 -10.920 1.00 15.00 C ATOM 204 C GLY A 244 -6.297 -0.484 -10.492 1.00 15.00 C ATOM 205 O GLY A 244 -5.699 0.233 -11.291 1.00 15.00 O ATOM 0 H GLY A 244 -8.269 -2.345 -9.294 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -7.215 -2.215 -11.341 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -8.036 -0.712 -11.711 1.00 15.00 H new ATOM 209 N GLU A 245 -5.922 -0.634 -9.229 1.00 15.00 N ATOM 210 CA GLU A 245 -4.813 0.125 -8.664 1.00 15.00 C ATOM 211 C GLU A 245 -4.092 -0.685 -7.598 1.00 15.00 C ATOM 212 O GLU A 245 -4.687 -1.542 -6.946 1.00 15.00 O ATOM 213 CB GLU A 245 -5.303 1.446 -8.063 1.00 15.00 C ATOM 214 CG GLU A 245 -5.785 2.449 -9.094 1.00 15.00 C ATOM 215 CD GLU A 245 -6.103 3.798 -8.496 1.00 15.00 C ATOM 216 OE1 GLU A 245 -5.175 4.615 -8.352 1.00 15.00 O1- ATOM 217 OE2 GLU A 245 -7.281 4.055 -8.183 1.00 15.00 O ATOM 0 H GLU A 245 -6.370 -1.275 -8.575 1.00 15.00 H new ATOM 0 HA GLU A 245 -4.117 0.344 -9.474 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.115 1.238 -7.366 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -4.494 1.893 -7.486 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -5.021 2.569 -9.862 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -6.674 2.057 -9.587 1.00 15.00 H new ATOM 224 N ILE A 246 -2.806 -0.434 -7.447 1.00 15.00 N ATOM 225 CA ILE A 246 -2.027 -1.059 -6.392 1.00 15.00 C ATOM 226 C ILE A 246 -1.896 -0.105 -5.209 1.00 15.00 C ATOM 227 O ILE A 246 -1.815 1.107 -5.390 1.00 15.00 O ATOM 228 CB ILE A 246 -0.631 -1.475 -6.900 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.120 -0.259 -7.456 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.767 -2.566 -7.955 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.408 -0.609 -8.170 1.00 15.00 C ATOM 0 H ILE A 246 -2.275 0.201 -8.044 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.548 -1.961 -6.071 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.052 -1.873 -6.067 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.533 0.275 -8.146 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.344 0.424 -6.636 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.222 -2.855 -8.309 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.264 -3.433 -7.520 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.357 -2.192 -8.792 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.881 0.303 -8.535 1.00 15.00 H new ATOM 0 HD12 ILE A 246 2.081 -1.116 -7.479 1.00 15.00 H new ATOM 0 HD13 ILE A 246 1.190 -1.266 -9.012 1.00 15.00 H new ATOM 243 N TYR A 247 -1.906 -0.652 -4.005 1.00 15.00 N ATOM 244 CA TYR A 247 -1.852 0.160 -2.801 1.00 15.00 C ATOM 245 C TYR A 247 -0.894 -0.459 -1.777 1.00 15.00 C ATOM 246 O TYR A 247 -0.817 -1.683 -1.652 1.00 15.00 O ATOM 247 CB TYR A 247 -3.258 0.304 -2.194 1.00 15.00 C ATOM 248 CG TYR A 247 -3.878 -0.997 -1.714 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.345 -1.946 -2.616 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.002 -1.271 -0.356 1.00 15.00 C ATOM 251 CE1 TYR A 247 -4.911 -3.127 -2.180 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.571 -2.452 0.085 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.021 -3.375 -0.831 1.00 15.00 C ATOM 254 OH TYR A 247 -5.592 -4.545 -0.398 1.00 15.00 O ATOM 0 H TYR A 247 -1.951 -1.657 -3.835 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.481 1.149 -3.068 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.207 0.998 -1.355 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -3.916 0.752 -2.939 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.264 -1.756 -3.676 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.648 -0.550 0.366 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.266 -3.854 -2.895 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.662 -2.649 1.143 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.180 -5.302 -0.864 1.00 15.00 H new ATOM 264 N TYR A 248 -0.182 0.386 -1.041 1.00 15.00 N ATOM 265 CA TYR A 248 0.749 -0.062 -0.023 1.00 15.00 C ATOM 266 C TYR A 248 0.102 -0.057 1.350 1.00 15.00 C ATOM 267 O TYR A 248 -0.393 0.974 1.810 1.00 15.00 O ATOM 268 CB TYR A 248 1.981 0.839 0.002 1.00 15.00 C ATOM 269 CG TYR A 248 2.986 0.509 -1.064 1.00 15.00 C ATOM 270 CD1 TYR A 248 2.854 0.989 -2.359 1.00 15.00 C ATOM 271 CD2 TYR A 248 4.073 -0.295 -0.768 1.00 15.00 C ATOM 272 CE1 TYR A 248 3.779 0.670 -3.332 1.00 15.00 C ATOM 273 CE2 TYR A 248 4.998 -0.614 -1.733 1.00 15.00 C ATOM 274 CZ TYR A 248 4.848 -0.131 -3.014 1.00 15.00 C ATOM 275 OH TYR A 248 5.767 -0.452 -3.985 1.00 15.00 O ATOM 0 H TYR A 248 -0.237 1.400 -1.136 1.00 15.00 H new ATOM 0 HA TYR A 248 1.044 -1.082 -0.271 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.666 1.876 -0.116 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.459 0.760 0.978 1.00 15.00 H new ATOM 0 HD1 TYR A 248 2.015 1.622 -2.609 1.00 15.00 H new ATOM 0 HD2 TYR A 248 4.196 -0.677 0.235 1.00 15.00 H new ATOM 0 HE1 TYR A 248 3.663 1.048 -4.337 1.00 15.00 H new ATOM 0 HE2 TYR A 248 5.841 -1.242 -1.487 1.00 15.00 H new ATOM 0 HH TYR A 248 5.365 -1.079 -4.622 1.00 15.00 H new ATOM 285 N ILE A 249 0.116 -1.207 2.000 1.00 15.00 N ATOM 286 CA ILE A 249 -0.387 -1.326 3.353 1.00 15.00 C ATOM 287 C ILE A 249 0.747 -1.133 4.361 1.00 15.00 C ATOM 288 O ILE A 249 1.647 -1.969 4.466 1.00 15.00 O ATOM 289 CB ILE A 249 -1.066 -2.699 3.569 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.159 -3.839 3.086 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.400 -2.742 2.842 1.00 15.00 C ATOM 292 CD1 ILE A 249 -0.768 -5.214 3.244 1.00 15.00 C ATOM 0 H ILE A 249 0.474 -2.077 1.607 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.133 -0.546 3.508 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.240 -2.832 4.637 1.00 15.00 H new ATOM 0 HG12 ILE A 249 0.083 -3.678 2.035 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.780 -3.802 3.638 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -2.870 -3.713 3.001 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.050 -1.957 3.228 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.238 -2.587 1.775 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -0.068 -5.966 2.881 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -0.984 -5.397 4.296 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -1.692 -5.271 2.669 1.00 15.00 H new ATOM 304 N ASN A 250 0.710 -0.029 5.100 1.00 15.00 N ATOM 305 CA ASN A 250 1.774 0.270 6.051 1.00 15.00 C ATOM 306 C ASN A 250 1.424 -0.343 7.418 1.00 15.00 C ATOM 307 O ASN A 250 0.485 0.118 8.066 1.00 15.00 O ATOM 308 CB ASN A 250 1.964 1.785 6.197 1.00 15.00 C ATOM 309 CG ASN A 250 3.164 2.158 7.057 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.574 1.412 7.947 1.00 15.00 O ATOM 311 ND2 ASN A 250 3.728 3.326 6.805 1.00 15.00 N ATOM 0 H ASN A 250 -0.036 0.666 5.060 1.00 15.00 H new ATOM 0 HA ASN A 250 2.705 -0.159 5.681 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.083 2.227 5.208 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.064 2.217 6.634 1.00 15.00 H new ATOM 0 HD21 ASN A 250 4.529 3.635 7.356 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.362 3.919 6.060 1.00 15.00 H new ATOM 318 N HIS A 251 2.171 -1.376 7.859 1.00 15.00 N ATOM 319 CA HIS A 251 1.843 -2.102 9.076 1.00 15.00 C ATOM 320 C HIS A 251 2.413 -1.399 10.299 1.00 15.00 C ATOM 321 O HIS A 251 2.018 -1.678 11.432 1.00 15.00 O ATOM 322 CB HIS A 251 2.394 -3.533 9.011 1.00 15.00 C ATOM 323 CG HIS A 251 1.918 -4.331 7.836 1.00 15.00 C ATOM 324 ND1 HIS A 251 0.813 -5.095 7.671 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 2.616 -4.414 6.648 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 0.860 -5.621 6.403 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 1.958 -5.190 5.809 1.00 15.00 N flip ATOM 0 H HIS A 251 3.005 -1.717 7.380 1.00 15.00 H new ATOM 0 HA HIS A 251 0.757 -2.135 9.161 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.483 -3.488 8.986 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.117 -4.057 9.926 1.00 15.00 H new ATOM 0 HD2 HIS A 251 3.554 -3.921 6.439 1.00 15.00 H new ATOM 0 HE1 HIS A 251 0.122 -6.277 5.965 1.00 15.00 H new ATOM 0 HE2 HIS A 251 2.249 -5.419 4.859 1.00 15.00 H new ATOM 336 N LYS A 252 3.362 -0.502 10.065 1.00 15.00 N ATOM 337 CA LYS A 252 4.020 0.212 11.150 1.00 15.00 C ATOM 338 C LYS A 252 3.246 1.468 11.541 1.00 15.00 C ATOM 339 O LYS A 252 3.125 1.789 12.724 1.00 15.00 O ATOM 340 CB LYS A 252 5.456 0.583 10.768 1.00 15.00 C ATOM 341 CG LYS A 252 6.430 -0.589 10.785 1.00 15.00 C ATOM 342 CD LYS A 252 7.819 -0.147 10.348 1.00 15.00 C ATOM 343 CE LYS A 252 8.889 -1.181 10.675 1.00 15.00 C ATOM 344 NZ LYS A 252 8.676 -2.478 9.973 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.693 -0.252 9.133 1.00 15.00 H new ATOM 0 HA LYS A 252 4.045 -0.457 12.010 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.452 1.023 9.771 1.00 15.00 H new ATOM 0 HB3 LYS A 252 5.816 1.350 11.454 1.00 15.00 H new ATOM 0 HG2 LYS A 252 6.478 -1.013 11.788 1.00 15.00 H new ATOM 0 HG3 LYS A 252 6.069 -1.376 10.123 1.00 15.00 H new ATOM 0 HD2 LYS A 252 7.816 0.041 9.274 1.00 15.00 H new ATOM 0 HD3 LYS A 252 8.067 0.795 10.836 1.00 15.00 H new ATOM 0 HE2 LYS A 252 9.867 -0.783 10.403 1.00 15.00 H new ATOM 0 HE3 LYS A 252 8.903 -1.354 11.751 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 9.550 -3.040 10.009 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 7.908 -3.003 10.438 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 8.421 -2.298 8.981 1.00 15.00 H new ATOM 358 N ASN A 253 2.745 2.191 10.547 1.00 15.00 N ATOM 359 CA ASN A 253 2.035 3.440 10.803 1.00 15.00 C ATOM 360 C ASN A 253 0.530 3.269 10.621 1.00 15.00 C ATOM 361 O ASN A 253 -0.238 4.184 10.916 1.00 15.00 O ATOM 362 CB ASN A 253 2.547 4.557 9.883 1.00 15.00 C ATOM 363 CG ASN A 253 4.046 4.793 9.998 1.00 15.00 C ATOM 364 OD1 ASN A 253 4.839 4.203 9.261 1.00 15.00 O ATOM 365 ND2 ASN A 253 4.449 5.659 10.912 1.00 15.00 N ATOM 0 H ASN A 253 2.816 1.937 9.562 1.00 15.00 H new ATOM 0 HA ASN A 253 2.228 3.718 11.839 1.00 15.00 H new ATOM 0 HB2 ASN A 253 2.304 4.307 8.850 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.022 5.482 10.119 1.00 15.00 H new ATOM 0 HD21 ASN A 253 5.443 5.857 11.024 1.00 15.00 H new ATOM 0 HD22 ASN A 253 3.766 6.130 11.505 1.00 15.00 H new ATOM 372 N LYS A 254 0.119 2.092 10.136 1.00 15.00 N ATOM 373 CA LYS A 254 -1.299 1.787 9.909 1.00 15.00 C ATOM 374 C LYS A 254 -1.897 2.762 8.881 1.00 15.00 C ATOM 375 O LYS A 254 -2.998 3.288 9.055 1.00 15.00 O ATOM 376 CB LYS A 254 -2.072 1.835 11.240 1.00 15.00 C ATOM 377 CG LYS A 254 -3.514 1.351 11.145 1.00 15.00 C ATOM 378 CD LYS A 254 -4.295 1.632 12.419 1.00 15.00 C ATOM 379 CE LYS A 254 -3.723 0.889 13.617 1.00 15.00 C ATOM 380 NZ LYS A 254 -4.505 1.156 14.851 1.00 15.00 N1+ ATOM 0 H LYS A 254 0.752 1.331 9.892 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.386 0.779 9.504 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.545 1.227 11.975 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -2.069 2.860 11.612 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -4.005 1.839 10.304 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.524 0.280 10.942 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -4.287 2.703 12.620 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -5.336 1.342 12.277 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -3.718 -0.182 13.413 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -2.686 1.189 13.771 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -4.087 0.633 15.647 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -4.489 2.175 15.059 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -5.488 0.847 14.713 1.00 15.00 H new ATOM 394 N THR A 255 -1.178 2.969 7.788 1.00 15.00 N ATOM 395 CA THR A 255 -1.590 3.936 6.775 1.00 15.00 C ATOM 396 C THR A 255 -1.505 3.341 5.366 1.00 15.00 C ATOM 397 O THR A 255 -0.702 2.444 5.117 1.00 15.00 O ATOM 398 CB THR A 255 -0.739 5.224 6.840 1.00 15.00 C ATOM 399 OG1 THR A 255 0.656 4.903 6.885 1.00 15.00 O ATOM 400 CG2 THR A 255 -1.107 6.066 8.051 1.00 15.00 C ATOM 0 H THR A 255 -0.307 2.482 7.578 1.00 15.00 H new ATOM 0 HA THR A 255 -2.628 4.190 6.990 1.00 15.00 H new ATOM 0 HB THR A 255 -0.947 5.801 5.939 1.00 15.00 H new ATOM 0 HG1 THR A 255 1.181 5.730 6.924 1.00 15.00 H new ATOM 0 HG21 THR A 255 -0.491 6.965 8.069 1.00 15.00 H new ATOM 0 HG22 THR A 255 -2.159 6.347 7.993 1.00 15.00 H new ATOM 0 HG23 THR A 255 -0.935 5.490 8.960 1.00 15.00 H new ATOM 408 N THR A 256 -2.357 3.804 4.456 1.00 15.00 N ATOM 409 CA THR A 256 -2.315 3.336 3.082 1.00 15.00 C ATOM 410 C THR A 256 -1.773 4.430 2.160 1.00 15.00 C ATOM 411 O THR A 256 -2.186 5.590 2.247 1.00 15.00 O ATOM 412 CB THR A 256 -3.711 2.906 2.588 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.430 2.245 3.639 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.589 1.963 1.400 1.00 15.00 C ATOM 0 H THR A 256 -3.079 4.498 4.647 1.00 15.00 H new ATOM 0 HA THR A 256 -1.653 2.470 3.056 1.00 15.00 H new ATOM 0 HB THR A 256 -4.252 3.802 2.284 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.246 1.843 3.274 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.584 1.670 1.065 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.066 2.467 0.587 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.030 1.075 1.696 1.00 15.00 H new ATOM 422 N SER A 257 -0.842 4.062 1.295 1.00 15.00 N ATOM 423 CA SER A 257 -0.288 4.983 0.311 1.00 15.00 C ATOM 424 C SER A 257 -0.203 4.267 -1.025 1.00 15.00 C ATOM 425 O SER A 257 0.237 3.133 -1.075 1.00 15.00 O ATOM 426 CB SER A 257 1.101 5.456 0.749 1.00 15.00 C ATOM 427 OG SER A 257 1.578 6.507 -0.076 1.00 15.00 O ATOM 0 H SER A 257 -0.449 3.122 1.253 1.00 15.00 H new ATOM 0 HA SER A 257 -0.930 5.859 0.221 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.061 5.795 1.784 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.799 4.619 0.714 1.00 15.00 H new ATOM 0 HG SER A 257 2.466 6.787 0.231 1.00 15.00 H new ATOM 433 N TRP A 258 -0.583 4.937 -2.102 1.00 15.00 N ATOM 434 CA TRP A 258 -0.722 4.281 -3.404 1.00 15.00 C ATOM 435 C TRP A 258 0.583 3.652 -3.901 1.00 15.00 C ATOM 436 O TRP A 258 0.679 2.433 -4.031 1.00 15.00 O ATOM 437 CB TRP A 258 -1.226 5.274 -4.455 1.00 15.00 C ATOM 438 CG TRP A 258 -2.677 5.629 -4.324 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.200 6.836 -3.963 1.00 15.00 C ATOM 440 CD2 TRP A 258 -3.794 4.764 -4.559 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.572 6.778 -3.973 1.00 15.00 N ATOM 442 CE2 TRP A 258 -4.961 5.516 -4.334 1.00 15.00 C ATOM 443 CE3 TRP A 258 -3.921 3.427 -4.941 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.235 4.975 -4.483 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.186 2.893 -5.085 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.327 3.666 -4.859 1.00 15.00 C ATOM 0 H TRP A 258 -0.802 5.933 -2.106 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.445 3.478 -3.261 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -0.634 6.187 -4.389 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.055 4.854 -5.446 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -2.620 7.710 -3.707 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.200 7.550 -3.748 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -3.045 2.821 -5.121 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.119 5.570 -4.307 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.295 1.859 -5.378 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.302 3.219 -4.984 1.00 15.00 H new ATOM 457 N LEU A 259 1.581 4.477 -4.167 1.00 15.00 N ATOM 458 CA LEU A 259 2.773 4.023 -4.873 1.00 15.00 C ATOM 459 C LEU A 259 4.057 4.194 -4.075 1.00 15.00 C ATOM 460 O LEU A 259 4.123 4.975 -3.124 1.00 15.00 O ATOM 461 CB LEU A 259 2.881 4.690 -6.240 1.00 15.00 C ATOM 462 CG LEU A 259 2.160 3.929 -7.352 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.313 4.647 -8.683 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.694 2.502 -7.440 1.00 15.00 C ATOM 0 H LEU A 259 1.593 5.463 -3.907 1.00 15.00 H new ATOM 0 HA LEU A 259 2.652 2.949 -5.013 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.471 5.698 -6.176 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.934 4.790 -6.504 1.00 15.00 H new ATOM 0 HG LEU A 259 1.097 3.888 -7.115 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.792 4.088 -9.460 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.886 5.647 -8.608 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.370 4.722 -8.937 1.00 15.00 H new ATOM 0 HD21 LEU A 259 2.174 1.967 -8.235 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.762 2.526 -7.657 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.528 1.992 -6.491 1.00 15.00 H new ATOM 476 N ASP A 260 5.070 3.441 -4.507 1.00 15.00 N ATOM 477 CA ASP A 260 6.356 3.322 -3.823 1.00 15.00 C ATOM 478 C ASP A 260 7.038 4.682 -3.697 1.00 15.00 C ATOM 479 O ASP A 260 7.360 5.334 -4.697 1.00 15.00 O ATOM 480 CB ASP A 260 7.247 2.363 -4.634 1.00 15.00 C ATOM 481 CG ASP A 260 8.618 2.089 -4.029 1.00 15.00 C ATOM 482 OD1 ASP A 260 9.132 2.929 -3.267 1.00 15.00 O1- ATOM 483 OD2 ASP A 260 9.195 1.021 -4.339 1.00 15.00 O ATOM 0 H ASP A 260 5.017 2.885 -5.361 1.00 15.00 H new ATOM 0 HA ASP A 260 6.196 2.936 -2.816 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.722 1.415 -4.750 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.384 2.776 -5.633 1.00 15.00 H new ATOM 488 N PRO A 261 7.234 5.130 -2.448 1.00 15.00 N ATOM 489 CA PRO A 261 7.859 6.411 -2.146 1.00 15.00 C ATOM 490 C PRO A 261 9.381 6.368 -2.234 1.00 15.00 C ATOM 491 O PRO A 261 10.040 7.399 -2.387 1.00 15.00 O ATOM 492 CB PRO A 261 7.408 6.676 -0.712 1.00 15.00 C ATOM 493 CG PRO A 261 7.220 5.328 -0.099 1.00 15.00 C ATOM 494 CD PRO A 261 6.855 4.396 -1.224 1.00 15.00 C ATOM 0 HA PRO A 261 7.571 7.185 -2.857 1.00 15.00 H new ATOM 0 HB2 PRO A 261 8.153 7.255 -0.167 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.481 7.249 -0.691 1.00 15.00 H new ATOM 0 HG2 PRO A 261 8.132 4.997 0.399 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.435 5.351 0.656 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.391 3.450 -1.146 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.791 4.161 -1.215 1.00 15.00 H new ATOM 502 N ARG A 262 9.931 5.175 -2.102 1.00 15.00 N ATOM 503 CA ARG A 262 11.369 4.980 -2.065 1.00 15.00 C ATOM 504 C ARG A 262 11.970 4.995 -3.475 1.00 15.00 C ATOM 505 O ARG A 262 13.189 5.026 -3.646 1.00 15.00 O ATOM 506 CB ARG A 262 11.691 3.682 -1.308 1.00 15.00 C ATOM 507 CG ARG A 262 13.173 3.336 -1.260 1.00 15.00 C ATOM 508 CD ARG A 262 13.992 4.438 -0.597 1.00 15.00 C ATOM 509 NE ARG A 262 13.632 4.632 0.807 1.00 15.00 N ATOM 510 CZ ARG A 262 13.837 5.762 1.482 1.00 15.00 C ATOM 511 NH1 ARG A 262 14.422 6.796 0.893 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 13.476 5.848 2.757 1.00 15.00 N ATOM 0 H ARG A 262 9.393 4.313 -2.017 1.00 15.00 H new ATOM 0 HA ARG A 262 11.830 5.810 -1.529 1.00 15.00 H new ATOM 0 HB2 ARG A 262 11.317 3.768 -0.288 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.153 2.858 -1.777 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.311 2.403 -0.714 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.540 3.170 -2.273 1.00 15.00 H new ATOM 0 HD2 ARG A 262 15.051 4.192 -0.667 1.00 15.00 H new ATOM 0 HD3 ARG A 262 13.846 5.372 -1.139 1.00 15.00 H new ATOM 0 HE ARG A 262 13.196 3.853 1.301 1.00 15.00 H new ATOM 0 HH11 ARG A 262 14.717 6.728 -0.081 1.00 15.00 H new ATOM 0 HH12 ARG A 262 14.577 7.659 1.414 1.00 15.00 H new ATOM 0 HH21 ARG A 262 13.042 5.049 3.219 1.00 15.00 H new ATOM 0 HH22 ARG A 262 13.633 6.713 3.274 1.00 15.00 H new ATOM 526 N LEU A 263 11.113 4.968 -4.488 1.00 15.00 N ATOM 527 CA LEU A 263 11.583 4.995 -5.871 1.00 15.00 C ATOM 528 C LEU A 263 12.090 6.377 -6.281 1.00 15.00 C ATOM 529 O LEU A 263 12.881 6.494 -7.219 1.00 15.00 O ATOM 530 CB LEU A 263 10.487 4.549 -6.845 1.00 15.00 C ATOM 531 CG LEU A 263 10.135 3.061 -6.806 1.00 15.00 C ATOM 532 CD1 LEU A 263 9.107 2.733 -7.875 1.00 15.00 C ATOM 533 CD2 LEU A 263 11.383 2.210 -6.990 1.00 15.00 C ATOM 0 H LEU A 263 10.099 4.928 -4.382 1.00 15.00 H new ATOM 0 HA LEU A 263 12.415 4.293 -5.922 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.584 5.123 -6.636 1.00 15.00 H new ATOM 0 HB3 LEU A 263 10.800 4.804 -7.858 1.00 15.00 H new ATOM 0 HG LEU A 263 9.706 2.834 -5.830 1.00 15.00 H new ATOM 0 HD11 LEU A 263 8.867 1.671 -7.835 1.00 15.00 H new ATOM 0 HD12 LEU A 263 8.203 3.316 -7.701 1.00 15.00 H new ATOM 0 HD13 LEU A 263 9.513 2.976 -8.857 1.00 15.00 H new ATOM 0 HD21 LEU A 263 11.112 1.155 -6.959 1.00 15.00 H new ATOM 0 HD22 LEU A 263 11.841 2.439 -7.952 1.00 15.00 H new ATOM 0 HD23 LEU A 263 12.092 2.426 -6.190 1.00 15.00 H new ATOM 545 N ASP A 264 11.612 7.421 -5.611 1.00 15.00 N ATOM 546 CA ASP A 264 11.996 8.790 -5.973 1.00 15.00 C ATOM 547 C ASP A 264 13.488 9.099 -5.737 1.00 15.00 C ATOM 548 O ASP A 264 14.142 9.649 -6.621 1.00 15.00 O ATOM 549 CB ASP A 264 11.121 9.830 -5.268 1.00 15.00 C ATOM 550 CG ASP A 264 11.492 11.247 -5.665 1.00 15.00 C ATOM 551 OD1 ASP A 264 11.435 11.567 -6.871 1.00 15.00 O1- ATOM 552 OD2 ASP A 264 11.853 12.047 -4.777 1.00 15.00 O ATOM 0 H ASP A 264 10.966 7.353 -4.824 1.00 15.00 H new ATOM 0 HA ASP A 264 11.828 8.857 -7.048 1.00 15.00 H new ATOM 0 HB2 ASP A 264 10.074 9.648 -5.511 1.00 15.00 H new ATOM 0 HB3 ASP A 264 11.222 9.717 -4.189 1.00 15.00 H new ATOM 557 N PRO A 265 14.043 8.804 -4.546 1.00 15.00 N ATOM 558 CA PRO A 265 15.482 8.945 -4.290 1.00 15.00 C ATOM 559 C PRO A 265 16.312 8.029 -5.189 1.00 15.00 C ATOM 560 O PRO A 265 16.822 8.512 -6.221 1.00 15.00 O ATOM 561 CB PRO A 265 15.641 8.545 -2.817 1.00 15.00 C ATOM 562 CG PRO A 265 14.403 7.783 -2.485 1.00 15.00 C ATOM 563 CD PRO A 265 13.322 8.359 -3.352 1.00 15.00 C ATOM 564 OXT PRO A 265 16.434 6.824 -4.874 1.00 15.00 O ATOM 0 HA PRO A 265 15.834 9.955 -4.499 1.00 15.00 H new ATOM 0 HB2 PRO A 265 16.531 7.934 -2.668 1.00 15.00 H new ATOM 0 HB3 PRO A 265 15.746 9.423 -2.179 1.00 15.00 H new ATOM 0 HG2 PRO A 265 14.535 6.719 -2.680 1.00 15.00 H new ATOM 0 HG3 PRO A 265 14.153 7.885 -1.429 1.00 15.00 H new ATOM 0 HD2 PRO A 265 12.563 7.615 -3.595 1.00 15.00 H new ATOM 0 HD3 PRO A 265 12.811 9.186 -2.860 1.00 15.00 H new TER 572 PRO A 265 ATOM 573 N SER B 206 -8.033 10.520 -4.985 1.00 15.00 N ATOM 574 CA SER B 206 -8.639 9.218 -4.661 1.00 15.00 C ATOM 575 C SER B 206 -7.995 8.630 -3.413 1.00 15.00 C ATOM 576 O SER B 206 -6.783 8.400 -3.380 1.00 15.00 O ATOM 577 CB SER B 206 -8.469 8.262 -5.840 1.00 15.00 C ATOM 578 OG SER B 206 -9.002 8.822 -7.029 1.00 15.00 O ATOM 0 HA SER B 206 -9.702 9.362 -4.467 1.00 15.00 H new ATOM 0 HB2 SER B 206 -7.412 8.038 -5.981 1.00 15.00 H new ATOM 0 HB3 SER B 206 -8.969 7.318 -5.622 1.00 15.00 H new ATOM 0 HG SER B 206 -8.845 9.789 -7.034 1.00 15.00 H new ATOM 586 N PRO B 207 -8.793 8.390 -2.365 1.00 15.00 N ATOM 587 CA PRO B 207 -8.303 7.792 -1.122 1.00 15.00 C ATOM 588 C PRO B 207 -7.976 6.311 -1.294 1.00 15.00 C ATOM 589 O PRO B 207 -8.748 5.564 -1.902 1.00 15.00 O ATOM 590 CB PRO B 207 -9.477 7.973 -0.155 1.00 15.00 C ATOM 591 CG PRO B 207 -10.681 8.024 -1.030 1.00 15.00 C ATOM 592 CD PRO B 207 -10.239 8.682 -2.309 1.00 15.00 C ATOM 0 HA PRO B 207 -7.378 8.255 -0.777 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.537 7.147 0.554 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -9.372 8.888 0.429 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -11.067 7.023 -1.220 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -11.483 8.591 -0.557 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -10.765 8.274 -3.173 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -10.432 9.755 -2.296 1.00 15.00 H new ATOM 600 N PRO B 208 -6.825 5.868 -0.772 1.00 15.00 N ATOM 601 CA PRO B 208 -6.424 4.466 -0.825 1.00 15.00 C ATOM 602 C PRO B 208 -7.255 3.612 0.133 1.00 15.00 C ATOM 603 O PRO B 208 -7.571 4.047 1.244 1.00 15.00 O ATOM 604 CB PRO B 208 -4.948 4.492 -0.390 1.00 15.00 C ATOM 605 CG PRO B 208 -4.559 5.932 -0.358 1.00 15.00 C ATOM 606 CD PRO B 208 -5.822 6.686 -0.083 1.00 15.00 C ATOM 0 HA PRO B 208 -6.571 4.028 -1.812 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.821 4.031 0.589 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.325 3.934 -1.089 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.815 6.119 0.416 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -4.118 6.240 -1.306 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -6.025 6.765 0.985 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.784 7.702 -0.477 1.00 15.00 H new ATOM 614 N PRO B 209 -7.612 2.386 -0.294 1.00 15.00 N ATOM 615 CA PRO B 209 -8.420 1.448 0.497 1.00 15.00 C ATOM 616 C PRO B 209 -7.908 1.280 1.926 1.00 15.00 C ATOM 617 O PRO B 209 -6.697 1.282 2.169 1.00 15.00 O ATOM 618 CB PRO B 209 -8.293 0.119 -0.266 1.00 15.00 C ATOM 619 CG PRO B 209 -7.252 0.344 -1.312 1.00 15.00 C ATOM 620 CD PRO B 209 -7.267 1.814 -1.596 1.00 15.00 C ATOM 0 HA PRO B 209 -9.445 1.804 0.602 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.004 -0.690 0.405 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.244 -0.165 -0.717 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.271 0.024 -0.962 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.472 -0.230 -2.212 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.299 2.168 -1.951 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.001 2.072 -2.360 1.00 15.00 H new ATOM 628 N PRO B 210 -8.832 1.111 2.886 1.00 15.00 N ATOM 629 CA PRO B 210 -8.503 0.970 4.307 1.00 15.00 C ATOM 630 C PRO B 210 -7.496 -0.147 4.578 1.00 15.00 C ATOM 631 O PRO B 210 -7.659 -1.278 4.124 1.00 15.00 O ATOM 632 CB PRO B 210 -9.853 0.647 4.968 1.00 15.00 C ATOM 633 CG PRO B 210 -10.762 0.265 3.851 1.00 15.00 C ATOM 634 CD PRO B 210 -10.283 1.036 2.657 1.00 15.00 C ATOM 0 HA PRO B 210 -8.029 1.872 4.694 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -9.753 -0.165 5.688 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -10.240 1.509 5.512 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -10.724 -0.808 3.665 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -11.797 0.511 4.087 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.520 0.526 1.723 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.737 2.026 2.604 1.00 15.00 H new ATOM 642 N TYR B 211 -6.458 0.193 5.331 1.00 15.00 N ATOM 643 CA TYR B 211 -5.410 -0.753 5.704 1.00 15.00 C ATOM 644 C TYR B 211 -5.940 -1.843 6.652 1.00 15.00 C ATOM 645 O TYR B 211 -5.261 -2.839 6.917 1.00 15.00 O ATOM 646 CB TYR B 211 -4.230 0.016 6.323 1.00 15.00 C ATOM 647 CG TYR B 211 -3.304 -0.820 7.176 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.451 -1.762 6.615 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.302 -0.673 8.552 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.626 -2.533 7.408 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.477 -1.432 9.353 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.641 -2.363 8.777 1.00 15.00 C ATOM 653 OH TYR B 211 -0.828 -3.136 9.570 1.00 15.00 O ATOM 0 H TYR B 211 -6.317 1.133 5.702 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.064 -1.269 4.808 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.650 0.470 5.520 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.625 0.830 6.931 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.433 -1.893 5.543 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -3.961 0.052 9.007 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -0.972 -3.266 6.959 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.486 -1.298 10.425 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.395 -3.823 9.022 1.00 15.00 H new ATOM 663 N SER B 212 -7.159 -1.663 7.147 1.00 15.00 N ATOM 664 CA SER B 212 -7.744 -2.591 8.104 1.00 15.00 C ATOM 665 C SER B 212 -7.836 -4.002 7.521 1.00 15.00 C ATOM 666 O SER B 212 -7.428 -4.974 8.161 1.00 15.00 O ATOM 667 CB SER B 212 -9.119 -2.083 8.529 1.00 15.00 C ATOM 668 OG SER B 212 -9.766 -1.438 7.445 1.00 15.00 O ATOM 0 H SER B 212 -7.763 -0.879 6.899 1.00 15.00 H new ATOM 0 HA SER B 212 -7.099 -2.646 8.981 1.00 15.00 H new ATOM 0 HB2 SER B 212 -9.728 -2.916 8.881 1.00 15.00 H new ATOM 0 HB3 SER B 212 -9.015 -1.389 9.363 1.00 15.00 H new ATOM 0 HG SER B 212 -10.647 -1.119 7.733 1.00 15.00 H new ATOM 674 N ARG B 213 -8.390 -4.118 6.320 1.00 15.00 N ATOM 675 CA ARG B 213 -8.335 -5.369 5.581 1.00 15.00 C ATOM 676 C ARG B 213 -8.336 -5.094 4.083 1.00 15.00 C ATOM 677 O ARG B 213 -8.691 -4.001 3.645 1.00 15.00 O ATOM 678 CB ARG B 213 -9.475 -6.311 5.953 1.00 15.00 C ATOM 679 CG ARG B 213 -9.124 -7.758 5.656 1.00 15.00 C ATOM 680 CD ARG B 213 -8.172 -8.328 6.696 1.00 15.00 C ATOM 681 NE ARG B 213 -8.753 -8.359 8.035 1.00 15.00 N ATOM 682 CZ ARG B 213 -8.209 -9.011 9.062 1.00 15.00 C ATOM 683 NH1 ARG B 213 -7.061 -9.660 8.908 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -8.813 -9.010 10.244 1.00 15.00 N ATOM 0 H ARG B 213 -8.880 -3.363 5.840 1.00 15.00 H new ATOM 0 HA ARG B 213 -7.406 -5.869 5.854 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -9.706 -6.202 7.013 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -10.373 -6.033 5.400 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -10.035 -8.356 5.629 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -8.668 -7.827 4.668 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -7.886 -9.339 6.405 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -7.260 -7.731 6.714 1.00 15.00 H new ATOM 0 HE ARG B 213 -9.624 -7.853 8.193 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -6.593 -9.660 8.002 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -6.647 -10.158 9.696 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -9.694 -8.510 10.366 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -8.396 -9.509 11.030 1.00 15.00 H new ATOM 698 N TYR B 214 -7.984 -6.108 3.302 1.00 15.00 N ATOM 699 CA TYR B 214 -7.690 -5.927 1.889 1.00 15.00 C ATOM 700 C TYR B 214 -8.956 -6.093 1.061 1.00 15.00 C ATOM 701 O TYR B 214 -9.606 -7.143 1.109 1.00 15.00 O ATOM 702 CB TYR B 214 -6.623 -6.940 1.431 1.00 15.00 C ATOM 703 CG TYR B 214 -5.500 -7.151 2.432 1.00 15.00 C ATOM 704 CD1 TYR B 214 -5.242 -6.212 3.419 1.00 15.00 C ATOM 705 CD2 TYR B 214 -4.721 -8.302 2.411 1.00 15.00 C ATOM 706 CE1 TYR B 214 -4.258 -6.403 4.350 1.00 15.00 C ATOM 707 CE2 TYR B 214 -3.716 -8.500 3.345 1.00 15.00 C ATOM 708 CZ TYR B 214 -3.492 -7.545 4.315 1.00 15.00 C ATOM 709 OH TYR B 214 -2.506 -7.730 5.260 1.00 15.00 O ATOM 0 H TYR B 214 -7.895 -7.070 3.628 1.00 15.00 H new ATOM 0 HA TYR B 214 -7.303 -4.919 1.742 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -7.106 -7.897 1.236 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -6.196 -6.600 0.488 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -5.832 -5.308 3.454 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -4.901 -9.053 1.656 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.083 -5.658 5.112 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -3.113 -9.395 3.314 1.00 15.00 H new ATOM 0 HH TYR B 214 -2.056 -8.585 5.100 1.00 15.00 H new ATOM 719 N PRO B 215 -9.333 -5.046 0.314 1.00 15.00 N ATOM 720 CA PRO B 215 -10.529 -5.055 -0.532 1.00 15.00 C ATOM 721 C PRO B 215 -10.443 -6.092 -1.648 1.00 15.00 C ATOM 722 O PRO B 215 -9.634 -5.973 -2.569 1.00 15.00 O ATOM 723 CB PRO B 215 -10.577 -3.637 -1.114 1.00 15.00 C ATOM 724 CG PRO B 215 -9.182 -3.130 -0.997 1.00 15.00 C ATOM 725 CD PRO B 215 -8.620 -3.762 0.241 1.00 15.00 C ATOM 0 HA PRO B 215 -11.422 -5.321 0.034 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -10.908 -3.647 -2.152 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.275 -3.007 -0.563 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.594 -3.398 -1.875 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.166 -2.043 -0.923 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.542 -3.903 0.167 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.802 -3.149 1.124 1.00 15.00 H new ATOM 733 N MET B 216 -11.267 -7.120 -1.535 1.00 15.00 N ATOM 734 CA MET B 216 -11.288 -8.203 -2.500 1.00 15.00 C ATOM 735 C MET B 216 -12.723 -8.657 -2.717 1.00 15.00 C ATOM 736 O MET B 216 -13.382 -9.110 -1.781 1.00 15.00 O ATOM 737 CB MET B 216 -10.429 -9.368 -2.002 1.00 15.00 C ATOM 738 CG MET B 216 -10.349 -10.537 -2.969 1.00 15.00 C ATOM 739 SD MET B 216 -9.322 -11.880 -2.338 1.00 15.00 S ATOM 740 CE MET B 216 -7.749 -11.043 -2.153 1.00 15.00 C ATOM 0 H MET B 216 -11.938 -7.226 -0.774 1.00 15.00 H new ATOM 0 HA MET B 216 -10.877 -7.853 -3.447 1.00 15.00 H new ATOM 0 HB2 MET B 216 -9.421 -9.004 -1.805 1.00 15.00 H new ATOM 0 HB3 MET B 216 -10.831 -9.722 -1.053 1.00 15.00 H new ATOM 0 HG2 MET B 216 -11.353 -10.912 -3.165 1.00 15.00 H new ATOM 0 HG3 MET B 216 -9.946 -10.191 -3.921 1.00 15.00 H new ATOM 0 HE1 MET B 216 -6.944 -11.777 -2.156 1.00 15.00 H new ATOM 0 HE2 MET B 216 -7.608 -10.347 -2.980 1.00 15.00 H new ATOM 0 HE3 MET B 216 -7.737 -10.495 -1.211 1.00 15.00 H new ATOM 750 N ASP B 217 -13.208 -8.521 -3.940 1.00 15.00 N ATOM 751 CA ASP B 217 -14.595 -8.840 -4.241 1.00 15.00 C ATOM 752 C ASP B 217 -14.686 -9.940 -5.290 1.00 15.00 C ATOM 753 O ASP B 217 -14.608 -9.624 -6.495 1.00 15.00 O ATOM 754 CB ASP B 217 -15.343 -7.591 -4.715 1.00 15.00 C ATOM 755 CG ASP B 217 -16.807 -7.865 -4.996 1.00 15.00 C ATOM 756 OD1 ASP B 217 -17.437 -8.619 -4.226 1.00 15.00 O ATOM 757 OD2 ASP B 217 -17.347 -7.303 -5.974 1.00 15.00 O1- ATOM 758 OXT ASP B 217 -14.832 -11.118 -4.898 1.00 15.00 O ATOM 0 H ASP B 217 -12.665 -8.193 -4.739 1.00 15.00 H new ATOM 0 HA ASP B 217 -15.064 -9.202 -3.326 1.00 15.00 H new ATOM 0 HB2 ASP B 217 -15.261 -6.812 -3.957 1.00 15.00 H new ATOM 0 HB3 ASP B 217 -14.868 -7.208 -5.618 1.00 15.00 H new TER 763 ASP B 217