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= 0.43 F(o=-2,f=-0.98) USER MOD Set 1.2: B 211 TYR OH : rot -7:sc= -1.41! USER MOD Set 2.1: A 250 ASN : amide:sc= 0.0442 K(o=0.0032,f=-8.7!) USER MOD Set 2.2: A 253 ASN : amide:sc= -0.041 K(o=0.0032,f=-0.7) USER MOD Single : A 238 GLN : amide:sc= -3.25 K(o=-3.2,f=-4.4) USER MOD Single : A 240 MET CE :methyl 157:sc= -0.213 (180deg=-0.988) USER MOD Single : A 241 THR OG1 : rot 68:sc= 1.09 USER MOD Single : A 242 GLN : amide:sc= 0.181 X(o=0.18,f=-0.13) USER MOD Single : A 247 TYR OH : rot 60:sc= -1.71! USER MOD Single : A 248 TYR OH : rot -15:sc= -1.46 USER MOD Single : A 252 LYS NZ :NH3+ -162:sc= -0.097 (180deg=-0.463) 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 -156:sc= 0.46 USER MOD Single : A 257 SER OG : rot -154:sc= 0.9 USER MOD Single : B 206 SER OG : rot 27:sc= 0.147 USER MOD Single : B 212 SER OG : rot 180:sc= 0 USER MOD Single : B 214 TYR OH : rot 180:sc= 0 USER MOD Single : B 216 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 10.102 -0.763 -6.050 1.00 15.00 N ATOM 2 CA GLY A 230 11.520 -0.971 -5.676 1.00 15.00 C ATOM 3 C GLY A 230 11.643 -1.644 -4.325 1.00 15.00 C ATOM 4 O GLY A 230 10.751 -2.392 -3.927 1.00 15.00 O ATOM 0 HA2 GLY A 230 12.012 -1.581 -6.434 1.00 15.00 H new ATOM 0 HA3 GLY A 230 12.037 -0.011 -5.654 1.00 15.00 H new ATOM 10 N PRO A 231 12.745 -1.416 -3.598 1.00 15.00 N ATOM 11 CA PRO A 231 12.910 -1.906 -2.241 1.00 15.00 C ATOM 12 C PRO A 231 12.294 -0.942 -1.237 1.00 15.00 C ATOM 13 O PRO A 231 12.821 0.149 -1.014 1.00 15.00 O ATOM 14 CB PRO A 231 14.432 -1.978 -2.057 1.00 15.00 C ATOM 15 CG PRO A 231 15.039 -1.335 -3.272 1.00 15.00 C ATOM 16 CD PRO A 231 13.924 -0.668 -4.034 1.00 15.00 C ATOM 0 HA PRO A 231 12.418 -2.865 -2.080 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.738 -1.458 -1.149 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.763 -3.012 -1.959 1.00 15.00 H new ATOM 0 HG2 PRO A 231 15.796 -0.606 -2.983 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.536 -2.081 -3.893 1.00 15.00 H new ATOM 0 HD2 PRO A 231 13.844 0.391 -3.791 1.00 15.00 H new ATOM 0 HD3 PRO A 231 14.072 -0.737 -5.112 1.00 15.00 H new ATOM 24 N LEU A 232 11.166 -1.326 -0.662 1.00 15.00 N ATOM 25 CA LEU A 232 10.420 -0.433 0.214 1.00 15.00 C ATOM 26 C LEU A 232 11.064 -0.304 1.587 1.00 15.00 C ATOM 27 O LEU A 232 11.854 -1.160 1.985 1.00 15.00 O ATOM 28 CB LEU A 232 8.943 -0.815 0.380 1.00 15.00 C ATOM 29 CG LEU A 232 8.042 -0.497 -0.804 1.00 15.00 C ATOM 30 CD1 LEU A 232 8.093 0.972 -1.166 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.397 -1.346 -2.008 1.00 15.00 C ATOM 0 H LEU A 232 10.746 -2.248 -0.785 1.00 15.00 H new ATOM 0 HA LEU A 232 10.454 0.531 -0.293 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.884 -1.885 0.581 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.551 -0.303 1.259 1.00 15.00 H new ATOM 0 HG LEU A 232 7.022 -0.735 -0.501 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.437 1.160 -2.016 1.00 15.00 H new ATOM 0 HD12 LEU A 232 7.764 1.568 -0.315 1.00 15.00 H new ATOM 0 HD13 LEU A 232 9.115 1.247 -1.429 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.736 -1.096 -2.838 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.430 -1.154 -2.297 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.281 -2.400 -1.757 1.00 15.00 H new ATOM 43 N PRO A 233 10.722 0.769 2.338 1.00 15.00 N ATOM 44 CA PRO A 233 11.273 1.048 3.684 1.00 15.00 C ATOM 45 C PRO A 233 11.012 -0.065 4.710 1.00 15.00 C ATOM 46 O PRO A 233 11.492 0.018 5.843 1.00 15.00 O ATOM 47 CB PRO A 233 10.526 2.327 4.069 1.00 15.00 C ATOM 48 CG PRO A 233 10.311 2.981 2.762 1.00 15.00 C ATOM 49 CD PRO A 233 9.777 1.854 1.954 1.00 15.00 C ATOM 0 HA PRO A 233 12.360 1.129 3.673 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.584 2.110 4.573 1.00 15.00 H new ATOM 0 HB3 PRO A 233 11.112 2.951 4.743 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.605 3.809 2.828 1.00 15.00 H new ATOM 0 HG3 PRO A 233 11.235 3.382 2.347 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.745 1.614 2.210 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.800 2.064 0.885 1.00 15.00 H new ATOM 57 N ASP A 234 10.173 -1.035 4.322 1.00 15.00 N ATOM 58 CA ASP A 234 9.887 -2.253 5.114 1.00 15.00 C ATOM 59 C ASP A 234 8.714 -2.048 6.055 1.00 15.00 C ATOM 60 O ASP A 234 8.425 -2.897 6.898 1.00 15.00 O ATOM 61 CB ASP A 234 11.106 -2.737 5.917 1.00 15.00 C ATOM 62 CG ASP A 234 12.230 -3.260 5.049 1.00 15.00 C ATOM 63 OD1 ASP A 234 12.084 -4.362 4.481 1.00 15.00 O ATOM 64 OD2 ASP A 234 13.278 -2.591 4.953 1.00 15.00 O1- ATOM 0 H ASP A 234 9.664 -1.001 3.439 1.00 15.00 H new ATOM 0 HA ASP A 234 9.632 -3.023 4.386 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.480 -1.914 6.526 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.791 -3.523 6.603 1.00 15.00 H new ATOM 69 N GLY A 235 8.021 -0.938 5.888 1.00 15.00 N ATOM 70 CA GLY A 235 6.811 -0.710 6.648 1.00 15.00 C ATOM 71 C GLY A 235 5.568 -1.108 5.876 1.00 15.00 C ATOM 72 O GLY A 235 4.544 -1.445 6.466 1.00 15.00 O ATOM 0 H GLY A 235 8.272 -0.190 5.241 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.856 -1.276 7.578 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.747 0.344 6.919 1.00 15.00 H new ATOM 76 N TRP A 236 5.669 -1.101 4.553 1.00 15.00 N ATOM 77 CA TRP A 236 4.509 -1.294 3.690 1.00 15.00 C ATOM 78 C TRP A 236 4.728 -2.269 2.542 1.00 15.00 C ATOM 79 O TRP A 236 5.822 -2.382 1.986 1.00 15.00 O ATOM 80 CB TRP A 236 3.957 0.045 3.187 1.00 15.00 C ATOM 81 CG TRP A 236 4.944 1.170 3.037 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.288 1.116 2.789 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.623 2.561 3.166 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.804 2.380 2.765 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.808 3.283 2.991 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.440 3.263 3.413 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.854 4.674 3.061 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.483 4.644 3.479 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.685 5.335 3.305 1.00 15.00 C ATOM 0 H TRP A 236 6.546 -0.963 4.052 1.00 15.00 H new ATOM 0 HA TRP A 236 3.760 -1.766 4.325 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.484 -0.124 2.219 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.174 0.369 3.872 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.856 0.210 2.635 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.784 2.613 2.603 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.507 2.736 3.550 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.782 5.210 2.927 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.574 5.196 3.668 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.689 6.413 3.365 1.00 15.00 H new ATOM 100 N GLU A 237 3.630 -2.936 2.190 1.00 15.00 N ATOM 101 CA GLU A 237 3.608 -4.015 1.212 1.00 15.00 C ATOM 102 C GLU A 237 2.629 -3.650 0.092 1.00 15.00 C ATOM 103 O GLU A 237 1.577 -3.065 0.363 1.00 15.00 O ATOM 104 CB GLU A 237 3.159 -5.294 1.940 1.00 15.00 C ATOM 105 CG GLU A 237 3.580 -6.600 1.286 1.00 15.00 C ATOM 106 CD GLU A 237 2.775 -6.951 0.051 1.00 15.00 C ATOM 107 OE1 GLU A 237 1.576 -7.270 0.195 1.00 15.00 O1- ATOM 108 OE2 GLU A 237 3.343 -6.919 -1.060 1.00 15.00 O ATOM 0 H GLU A 237 2.712 -2.735 2.587 1.00 15.00 H new ATOM 0 HA GLU A 237 4.591 -4.174 0.768 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.555 -5.272 2.955 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.072 -5.282 2.022 1.00 15.00 H new ATOM 0 HG2 GLU A 237 4.634 -6.537 1.016 1.00 15.00 H new ATOM 0 HG3 GLU A 237 3.485 -7.407 2.012 1.00 15.00 H new ATOM 115 N GLN A 238 2.953 -4.009 -1.147 1.00 15.00 N ATOM 116 CA GLN A 238 2.119 -3.646 -2.290 1.00 15.00 C ATOM 117 C GLN A 238 1.054 -4.719 -2.567 1.00 15.00 C ATOM 118 O GLN A 238 1.361 -5.793 -3.086 1.00 15.00 O ATOM 119 CB GLN A 238 2.977 -3.444 -3.546 1.00 15.00 C ATOM 120 CG GLN A 238 2.167 -3.169 -4.803 1.00 15.00 C ATOM 121 CD GLN A 238 1.882 -1.700 -5.004 1.00 15.00 C ATOM 122 OE1 GLN A 238 2.622 -1.006 -5.700 1.00 15.00 O ATOM 123 NE2 GLN A 238 0.824 -1.208 -4.382 1.00 15.00 N ATOM 0 H GLN A 238 3.785 -4.549 -1.385 1.00 15.00 H new ATOM 0 HA GLN A 238 1.617 -2.711 -2.042 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.662 -2.613 -3.377 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.587 -4.333 -3.705 1.00 15.00 H new ATOM 0 HG2 GLN A 238 2.707 -3.552 -5.669 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.224 -3.714 -4.749 1.00 15.00 H new ATOM 0 HE21 GLN A 238 0.236 -1.819 -3.814 1.00 15.00 H new ATOM 0 HE22 GLN A 238 0.595 -0.218 -4.470 1.00 15.00 H new ATOM 132 N ALA A 239 -0.192 -4.433 -2.204 1.00 15.00 N ATOM 133 CA ALA A 239 -1.300 -5.337 -2.478 1.00 15.00 C ATOM 134 C ALA A 239 -2.098 -4.842 -3.679 1.00 15.00 C ATOM 135 O ALA A 239 -2.140 -3.641 -3.947 1.00 15.00 O ATOM 136 CB ALA A 239 -2.191 -5.468 -1.252 1.00 15.00 C ATOM 0 H ALA A 239 -0.459 -3.578 -1.717 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.901 -6.323 -2.715 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.015 -6.147 -1.472 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.608 -5.862 -0.419 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.589 -4.489 -0.985 1.00 15.00 H new ATOM 142 N MET A 240 -2.700 -5.759 -4.419 1.00 15.00 N ATOM 143 CA MET A 240 -3.457 -5.399 -5.613 1.00 15.00 C ATOM 144 C MET A 240 -4.957 -5.599 -5.400 1.00 15.00 C ATOM 145 O MET A 240 -5.400 -6.693 -5.045 1.00 15.00 O ATOM 146 CB MET A 240 -2.996 -6.238 -6.809 1.00 15.00 C ATOM 147 CG MET A 240 -1.516 -6.093 -7.135 1.00 15.00 C ATOM 148 SD MET A 240 -1.045 -6.959 -8.645 1.00 15.00 S ATOM 149 CE MET A 240 -2.085 -6.132 -9.849 1.00 15.00 C ATOM 0 H MET A 240 -2.681 -6.758 -4.216 1.00 15.00 H new ATOM 0 HA MET A 240 -3.273 -4.344 -5.815 1.00 15.00 H new ATOM 0 HB2 MET A 240 -3.212 -7.287 -6.608 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.580 -5.955 -7.685 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.273 -5.035 -7.237 1.00 15.00 H new ATOM 0 HG3 MET A 240 -0.926 -6.476 -6.303 1.00 15.00 H new ATOM 0 HE1 MET A 240 -1.649 -6.241 -10.842 1.00 15.00 H new ATOM 0 HE2 MET A 240 -3.079 -6.578 -9.839 1.00 15.00 H new ATOM 0 HE3 MET A 240 -2.160 -5.074 -9.599 1.00 15.00 H new ATOM 159 N THR A 241 -5.737 -4.546 -5.629 1.00 15.00 N ATOM 160 CA THR A 241 -7.186 -4.645 -5.541 1.00 15.00 C ATOM 161 C THR A 241 -7.780 -4.766 -6.947 1.00 15.00 C ATOM 162 O THR A 241 -7.231 -4.215 -7.914 1.00 15.00 O ATOM 163 CB THR A 241 -7.806 -3.438 -4.791 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.179 -3.701 -4.492 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.705 -2.151 -5.602 1.00 15.00 C ATOM 0 H THR A 241 -5.389 -3.619 -5.876 1.00 15.00 H new ATOM 0 HA THR A 241 -7.428 -5.538 -4.965 1.00 15.00 H new ATOM 0 HB THR A 241 -7.241 -3.303 -3.869 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.237 -4.420 -3.828 1.00 15.00 H new ATOM 0 HG21 THR A 241 -8.151 -1.331 -5.040 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.657 -1.927 -5.800 1.00 15.00 H new ATOM 0 HG23 THR A 241 -8.235 -2.274 -6.547 1.00 15.00 H new ATOM 173 N GLN A 242 -8.905 -5.469 -7.055 1.00 15.00 N ATOM 174 CA GLN A 242 -9.479 -5.808 -8.352 1.00 15.00 C ATOM 175 C GLN A 242 -10.129 -4.590 -9.002 1.00 15.00 C ATOM 176 O GLN A 242 -10.504 -4.623 -10.176 1.00 15.00 O ATOM 177 CB GLN A 242 -10.493 -6.941 -8.207 1.00 15.00 C ATOM 178 CG GLN A 242 -10.936 -7.526 -9.537 1.00 15.00 C ATOM 179 CD GLN A 242 -11.989 -8.604 -9.390 1.00 15.00 C ATOM 180 OE1 GLN A 242 -12.029 -9.550 -10.175 1.00 15.00 O ATOM 181 NE2 GLN A 242 -12.861 -8.463 -8.406 1.00 15.00 N ATOM 0 H GLN A 242 -9.437 -5.815 -6.257 1.00 15.00 H new ATOM 0 HA GLN A 242 -8.670 -6.144 -9.001 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -10.058 -7.733 -7.597 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -11.367 -6.570 -7.672 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -11.328 -6.727 -10.166 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -10.069 -7.941 -10.052 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -12.794 -7.664 -7.776 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -13.601 -9.153 -8.277 1.00 15.00 H new ATOM 190 N ASP A 243 -10.255 -3.512 -8.238 1.00 15.00 N ATOM 191 CA ASP A 243 -10.753 -2.247 -8.773 1.00 15.00 C ATOM 192 C ASP A 243 -9.775 -1.684 -9.810 1.00 15.00 C ATOM 193 O ASP A 243 -10.058 -0.692 -10.484 1.00 15.00 O ATOM 194 CB ASP A 243 -10.981 -1.236 -7.644 1.00 15.00 C ATOM 195 CG ASP A 243 -11.788 -0.034 -8.097 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.904 -0.230 -8.627 1.00 15.00 O ATOM 197 OD2 ASP A 243 -11.323 1.112 -7.911 1.00 15.00 O1- ATOM 0 H ASP A 243 -10.020 -3.486 -7.246 1.00 15.00 H new ATOM 0 HA ASP A 243 -11.709 -2.432 -9.264 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.498 -1.727 -6.819 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -10.017 -0.900 -7.261 1.00 15.00 H new ATOM 202 N GLY A 244 -8.623 -2.337 -9.936 1.00 15.00 N ATOM 203 CA GLY A 244 -7.654 -1.972 -10.948 1.00 15.00 C ATOM 204 C GLY A 244 -6.600 -1.018 -10.438 1.00 15.00 C ATOM 205 O GLY A 244 -6.109 -0.176 -11.189 1.00 15.00 O ATOM 0 H GLY A 244 -8.344 -3.121 -9.346 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -7.170 -2.874 -11.322 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -8.172 -1.516 -11.791 1.00 15.00 H new ATOM 209 N GLU A 245 -6.241 -1.158 -9.169 1.00 15.00 N ATOM 210 CA GLU A 245 -5.256 -0.281 -8.544 1.00 15.00 C ATOM 211 C GLU A 245 -4.436 -1.050 -7.520 1.00 15.00 C ATOM 212 O GLU A 245 -4.922 -1.998 -6.901 1.00 15.00 O ATOM 213 CB GLU A 245 -5.945 0.909 -7.867 1.00 15.00 C ATOM 214 CG GLU A 245 -6.456 1.969 -8.831 1.00 15.00 C ATOM 215 CD GLU A 245 -5.344 2.807 -9.439 1.00 15.00 C ATOM 216 OE1 GLU A 245 -4.534 2.269 -10.223 1.00 15.00 O ATOM 217 OE2 GLU A 245 -5.289 4.022 -9.148 1.00 15.00 O1- ATOM 0 H GLU A 245 -6.619 -1.874 -8.548 1.00 15.00 H new ATOM 0 HA GLU A 245 -4.592 0.094 -9.323 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.782 0.540 -7.274 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -5.244 1.373 -7.174 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -7.016 1.485 -9.631 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -7.151 2.624 -8.306 1.00 15.00 H new ATOM 224 N ILE A 246 -3.197 -0.636 -7.338 1.00 15.00 N ATOM 225 CA ILE A 246 -2.325 -1.255 -6.360 1.00 15.00 C ATOM 226 C ILE A 246 -2.114 -0.308 -5.182 1.00 15.00 C ATOM 227 O ILE A 246 -1.981 0.900 -5.370 1.00 15.00 O ATOM 228 CB ILE A 246 -0.973 -1.647 -6.996 1.00 15.00 C ATOM 229 CG1 ILE A 246 -0.260 -0.409 -7.560 1.00 15.00 C ATOM 230 CG2 ILE A 246 -1.187 -2.691 -8.085 1.00 15.00 C ATOM 231 CD1 ILE A 246 0.925 -0.733 -8.448 1.00 15.00 C ATOM 0 H ILE A 246 -2.770 0.131 -7.858 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.798 -2.168 -5.998 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.337 -2.079 -6.223 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.977 0.183 -8.129 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.079 0.212 -6.731 1.00 15.00 H new ATOM 0 HG21 ILE A 246 -0.227 -2.959 -8.526 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.648 -3.579 -7.652 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.839 -2.283 -8.857 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.375 0.193 -8.807 1.00 15.00 H new ATOM 0 HD12 ILE A 246 1.663 -1.298 -7.878 1.00 15.00 H new ATOM 0 HD13 ILE A 246 0.591 -1.327 -9.298 1.00 15.00 H new ATOM 243 N TYR A 247 -2.111 -0.848 -3.971 1.00 15.00 N ATOM 244 CA TYR A 247 -2.000 -0.021 -2.780 1.00 15.00 C ATOM 245 C TYR A 247 -0.988 -0.614 -1.777 1.00 15.00 C ATOM 246 O TYR A 247 -0.966 -1.825 -1.555 1.00 15.00 O ATOM 247 CB TYR A 247 -3.379 0.137 -2.112 1.00 15.00 C ATOM 248 CG TYR A 247 -4.009 -1.164 -1.650 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.517 -2.078 -2.567 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.091 -1.480 -0.297 1.00 15.00 C ATOM 251 CE1 TYR A 247 -5.086 -3.264 -2.148 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.660 -2.667 0.126 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.151 -3.552 -0.805 1.00 15.00 C ATOM 254 OH TYR A 247 -5.714 -4.730 -0.387 1.00 15.00 O ATOM 0 H TYR A 247 -2.184 -1.849 -3.789 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.636 0.960 -3.085 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.279 0.802 -1.254 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -4.055 0.624 -2.815 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.466 -1.857 -3.623 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.704 -0.786 0.435 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.478 -3.963 -2.872 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.718 -2.897 1.180 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.217 -5.484 -0.769 1.00 15.00 H new ATOM 264 N TYR A 248 -0.160 0.238 -1.175 1.00 15.00 N ATOM 265 CA TYR A 248 0.768 -0.159 -0.134 1.00 15.00 C ATOM 266 C TYR A 248 0.118 -0.043 1.235 1.00 15.00 C ATOM 267 O TYR A 248 -0.371 1.028 1.616 1.00 15.00 O ATOM 268 CB TYR A 248 2.010 0.732 -0.159 1.00 15.00 C ATOM 269 CG TYR A 248 3.040 0.320 -1.173 1.00 15.00 C ATOM 270 CD1 TYR A 248 2.939 0.704 -2.504 1.00 15.00 C ATOM 271 CD2 TYR A 248 4.120 -0.460 -0.791 1.00 15.00 C ATOM 272 CE1 TYR A 248 3.889 0.314 -3.423 1.00 15.00 C ATOM 273 CE2 TYR A 248 5.066 -0.851 -1.705 1.00 15.00 C ATOM 274 CZ TYR A 248 4.949 -0.464 -3.021 1.00 15.00 C ATOM 275 OH TYR A 248 5.894 -0.862 -3.936 1.00 15.00 O ATOM 0 H TYR A 248 -0.119 1.231 -1.403 1.00 15.00 H new ATOM 0 HA TYR A 248 1.051 -1.195 -0.319 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.704 1.758 -0.364 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.467 0.727 0.830 1.00 15.00 H new ATOM 0 HD1 TYR A 248 2.107 1.315 -2.822 1.00 15.00 H new ATOM 0 HD2 TYR A 248 4.218 -0.764 0.241 1.00 15.00 H new ATOM 0 HE1 TYR A 248 3.801 0.618 -4.455 1.00 15.00 H new ATOM 0 HE2 TYR A 248 5.901 -1.461 -1.393 1.00 15.00 H new ATOM 0 HH TYR A 248 5.551 -0.721 -4.843 1.00 15.00 H new ATOM 285 N ILE A 249 0.118 -1.137 1.970 1.00 15.00 N ATOM 286 CA ILE A 249 -0.375 -1.135 3.333 1.00 15.00 C ATOM 287 C ILE A 249 0.787 -1.023 4.316 1.00 15.00 C ATOM 288 O ILE A 249 1.627 -1.923 4.402 1.00 15.00 O ATOM 289 CB ILE A 249 -1.205 -2.402 3.640 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.467 -3.668 3.187 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.564 -2.310 2.969 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.199 -4.954 3.509 1.00 15.00 C ATOM 0 H ILE A 249 0.456 -2.043 1.644 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.028 -0.270 3.446 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.347 -2.465 4.719 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.302 -3.615 2.111 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.515 -3.693 3.659 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.141 -3.208 3.191 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.096 -1.435 3.343 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.432 -2.221 1.891 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -0.614 -5.804 3.157 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.341 -5.032 4.587 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.170 -4.953 3.015 1.00 15.00 H new ATOM 304 N ASN A 250 0.839 0.079 5.055 1.00 15.00 N ATOM 305 CA ASN A 250 1.931 0.300 5.992 1.00 15.00 C ATOM 306 C ASN A 250 1.555 -0.289 7.361 1.00 15.00 C ATOM 307 O ASN A 250 0.673 0.251 8.032 1.00 15.00 O ATOM 308 CB ASN A 250 2.230 1.798 6.141 1.00 15.00 C ATOM 309 CG ASN A 250 3.474 2.079 6.978 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.827 1.318 7.878 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.141 3.186 6.695 1.00 15.00 N ATOM 0 H ASN A 250 0.145 0.826 5.024 1.00 15.00 H new ATOM 0 HA ASN A 250 2.824 -0.192 5.608 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.358 2.237 5.152 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.372 2.290 6.599 1.00 15.00 H new ATOM 0 HD21 ASN A 250 4.975 3.430 7.230 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.822 3.796 5.942 1.00 15.00 H new ATOM 318 N HIS A 251 2.211 -1.385 7.782 1.00 15.00 N ATOM 319 CA HIS A 251 1.832 -2.087 8.999 1.00 15.00 C ATOM 320 C HIS A 251 2.354 -1.373 10.239 1.00 15.00 C ATOM 321 O HIS A 251 1.812 -1.534 11.330 1.00 15.00 O ATOM 322 CB HIS A 251 2.366 -3.525 8.979 1.00 15.00 C ATOM 323 CG HIS A 251 1.749 -4.407 7.933 1.00 15.00 C ATOM 324 ND1 HIS A 251 0.564 -5.060 7.921 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 2.372 -4.732 6.743 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 0.491 -5.762 6.744 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 1.595 -5.544 6.051 1.00 15.00 N flip ATOM 0 H HIS A 251 3.005 -1.796 7.290 1.00 15.00 H new ATOM 0 HA HIS A 251 0.743 -2.103 9.039 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.444 -3.496 8.821 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.199 -3.974 9.958 1.00 15.00 H new ATOM 0 HD2 HIS A 251 3.342 -4.377 6.429 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -0.332 -6.389 6.435 1.00 15.00 H new ATOM 0 HE2 HIS A 251 1.810 -5.937 5.135 1.00 15.00 H new ATOM 336 N LYS A 252 3.421 -0.604 10.067 1.00 15.00 N ATOM 337 CA LYS A 252 4.074 0.048 11.197 1.00 15.00 C ATOM 338 C LYS A 252 3.481 1.422 11.497 1.00 15.00 C ATOM 339 O LYS A 252 3.600 1.919 12.617 1.00 15.00 O ATOM 340 CB LYS A 252 5.580 0.154 10.952 1.00 15.00 C ATOM 341 CG LYS A 252 6.246 -1.202 10.804 1.00 15.00 C ATOM 342 CD LYS A 252 7.748 -1.087 10.618 1.00 15.00 C ATOM 343 CE LYS A 252 8.396 -2.461 10.575 1.00 15.00 C ATOM 344 NZ LYS A 252 8.176 -3.216 11.839 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.852 -0.416 9.162 1.00 15.00 H new ATOM 0 HA LYS A 252 3.897 -0.574 12.075 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.757 0.741 10.051 1.00 15.00 H new ATOM 0 HB3 LYS A 252 6.042 0.693 11.780 1.00 15.00 H new ATOM 0 HG2 LYS A 252 6.036 -1.806 11.687 1.00 15.00 H new ATOM 0 HG3 LYS A 252 5.815 -1.725 9.950 1.00 15.00 H new ATOM 0 HD2 LYS A 252 7.964 -0.550 9.695 1.00 15.00 H new ATOM 0 HD3 LYS A 252 8.176 -0.504 11.434 1.00 15.00 H new ATOM 0 HE2 LYS A 252 7.990 -3.028 9.737 1.00 15.00 H new ATOM 0 HE3 LYS A 252 9.466 -2.353 10.398 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 8.863 -3.994 11.903 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 8.299 -2.578 12.651 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 7.211 -3.605 11.848 1.00 15.00 H new ATOM 358 N ASN A 253 2.862 2.048 10.504 1.00 15.00 N ATOM 359 CA ASN A 253 2.221 3.343 10.716 1.00 15.00 C ATOM 360 C ASN A 253 0.711 3.233 10.555 1.00 15.00 C ATOM 361 O ASN A 253 -0.009 4.213 10.757 1.00 15.00 O ATOM 362 CB ASN A 253 2.765 4.405 9.752 1.00 15.00 C ATOM 363 CG ASN A 253 4.231 4.727 9.981 1.00 15.00 C ATOM 364 OD1 ASN A 253 4.756 4.556 11.080 1.00 15.00 O ATOM 365 ND2 ASN A 253 4.896 5.219 8.948 1.00 15.00 N ATOM 0 H ASN A 253 2.789 1.686 9.553 1.00 15.00 H new ATOM 0 HA ASN A 253 2.451 3.652 11.736 1.00 15.00 H new ATOM 0 HB2 ASN A 253 2.632 4.058 8.727 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.178 5.318 9.859 1.00 15.00 H new ATOM 0 HD21 ASN A 253 5.879 5.471 9.048 1.00 15.00 H new ATOM 0 HD22 ASN A 253 4.425 5.346 8.052 1.00 15.00 H new ATOM 372 N LYS A 254 0.239 2.042 10.177 1.00 15.00 N ATOM 373 CA LYS A 254 -1.194 1.788 10.009 1.00 15.00 C ATOM 374 C LYS A 254 -1.786 2.748 8.962 1.00 15.00 C ATOM 375 O LYS A 254 -2.954 3.126 9.024 1.00 15.00 O ATOM 376 CB LYS A 254 -1.901 1.946 11.365 1.00 15.00 C ATOM 377 CG LYS A 254 -3.345 1.462 11.386 1.00 15.00 C ATOM 378 CD LYS A 254 -4.051 1.876 12.666 1.00 15.00 C ATOM 379 CE LYS A 254 -4.060 3.388 12.830 1.00 15.00 C ATOM 380 NZ LYS A 254 -4.809 3.810 14.039 1.00 15.00 N1+ ATOM 0 H LYS A 254 0.832 1.235 9.981 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.345 0.770 9.651 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.337 1.399 12.120 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -1.880 2.998 11.651 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -3.879 1.868 10.527 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.368 0.376 11.291 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -5.075 1.503 12.655 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -3.554 1.419 13.522 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -3.035 3.752 12.893 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -4.507 3.846 11.948 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -4.791 4.847 14.114 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -5.794 3.485 13.968 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -4.367 3.394 14.884 1.00 15.00 H new ATOM 394 N THR A 255 -0.984 3.089 7.964 1.00 15.00 N ATOM 395 CA THR A 255 -1.376 4.102 6.987 1.00 15.00 C ATOM 396 C THR A 255 -1.451 3.498 5.577 1.00 15.00 C ATOM 397 O THR A 255 -0.678 2.592 5.255 1.00 15.00 O ATOM 398 CB THR A 255 -0.364 5.271 6.996 1.00 15.00 C ATOM 399 OG1 THR A 255 -0.083 5.666 8.346 1.00 15.00 O ATOM 400 CG2 THR A 255 -0.894 6.472 6.227 1.00 15.00 C ATOM 0 H THR A 255 -0.061 2.683 7.807 1.00 15.00 H new ATOM 0 HA THR A 255 -2.363 4.475 7.262 1.00 15.00 H new ATOM 0 HB THR A 255 0.547 4.922 6.510 1.00 15.00 H new ATOM 0 HG1 THR A 255 0.560 6.406 8.343 1.00 15.00 H new ATOM 0 HG21 THR A 255 -0.157 7.275 6.254 1.00 15.00 H new ATOM 0 HG22 THR A 255 -1.083 6.187 5.192 1.00 15.00 H new ATOM 0 HG23 THR A 255 -1.822 6.816 6.684 1.00 15.00 H new ATOM 408 N THR A 256 -2.381 3.971 4.742 1.00 15.00 N ATOM 409 CA THR A 256 -2.457 3.507 3.366 1.00 15.00 C ATOM 410 C THR A 256 -1.770 4.498 2.423 1.00 15.00 C ATOM 411 O THR A 256 -1.798 5.710 2.641 1.00 15.00 O ATOM 412 CB THR A 256 -3.915 3.295 2.909 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.702 2.771 3.987 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.963 2.317 1.743 1.00 15.00 C ATOM 0 H THR A 256 -3.082 4.667 4.997 1.00 15.00 H new ATOM 0 HA THR A 256 -1.943 2.547 3.327 1.00 15.00 H new ATOM 0 HB THR A 256 -4.319 4.258 2.597 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.479 2.296 3.624 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.997 2.175 1.429 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.382 2.715 0.911 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.544 1.360 2.053 1.00 15.00 H new ATOM 422 N SER A 257 -1.148 3.968 1.386 1.00 15.00 N ATOM 423 CA SER A 257 -0.445 4.766 0.393 1.00 15.00 C ATOM 424 C SER A 257 -0.623 4.106 -0.965 1.00 15.00 C ATOM 425 O SER A 257 -0.814 2.913 -1.021 1.00 15.00 O ATOM 426 CB SER A 257 1.034 4.864 0.769 1.00 15.00 C ATOM 427 OG SER A 257 1.572 3.584 1.035 1.00 15.00 O ATOM 0 H SER A 257 -1.115 2.965 1.206 1.00 15.00 H new ATOM 0 HA SER A 257 -0.849 5.778 0.354 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.589 5.335 -0.042 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.149 5.501 1.646 1.00 15.00 H new ATOM 0 HG SER A 257 2.334 3.670 1.646 1.00 15.00 H new ATOM 433 N TRP A 258 -0.621 4.859 -2.050 1.00 15.00 N ATOM 434 CA TRP A 258 -0.806 4.249 -3.365 1.00 15.00 C ATOM 435 C TRP A 258 0.470 3.575 -3.886 1.00 15.00 C ATOM 436 O TRP A 258 0.555 2.348 -3.946 1.00 15.00 O ATOM 437 CB TRP A 258 -1.297 5.285 -4.378 1.00 15.00 C ATOM 438 CG TRP A 258 -2.764 5.576 -4.277 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.347 6.784 -4.032 1.00 15.00 C ATOM 440 CD2 TRP A 258 -3.834 4.636 -4.417 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.714 6.654 -4.029 1.00 15.00 N ATOM 442 CE2 TRP A 258 -5.037 5.345 -4.259 1.00 15.00 C ATOM 443 CE3 TRP A 258 -3.890 3.264 -4.665 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.282 4.727 -4.342 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.125 2.652 -4.743 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.307 3.383 -4.583 1.00 15.00 C ATOM 0 H TRP A 258 -0.497 5.871 -2.055 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.561 3.472 -3.244 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -0.741 6.212 -4.236 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.074 4.931 -5.384 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -2.812 7.707 -3.865 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.381 7.411 -3.879 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -2.984 2.691 -4.794 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.195 5.290 -4.220 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.180 1.590 -4.931 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.257 2.875 -4.651 1.00 15.00 H new ATOM 457 N LEU A 259 1.462 4.385 -4.226 1.00 15.00 N ATOM 458 CA LEU A 259 2.633 3.923 -4.969 1.00 15.00 C ATOM 459 C LEU A 259 3.945 4.127 -4.223 1.00 15.00 C ATOM 460 O LEU A 259 4.028 4.923 -3.287 1.00 15.00 O ATOM 461 CB LEU A 259 2.690 4.530 -6.367 1.00 15.00 C ATOM 462 CG LEU A 259 1.962 3.697 -7.423 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.156 4.292 -8.806 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.450 2.249 -7.384 1.00 15.00 C ATOM 0 H LEU A 259 1.481 5.379 -3.997 1.00 15.00 H new ATOM 0 HA LEU A 259 2.509 2.845 -5.073 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.254 5.529 -6.339 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.733 4.646 -6.662 1.00 15.00 H new ATOM 0 HG LEU A 259 0.896 3.709 -7.198 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.630 3.683 -9.541 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.759 5.307 -8.824 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.219 4.314 -9.047 1.00 15.00 H new ATOM 0 HD21 LEU A 259 1.924 1.667 -8.141 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.521 2.220 -7.584 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.254 1.825 -6.399 1.00 15.00 H new ATOM 476 N ASP A 260 4.960 3.390 -4.676 1.00 15.00 N ATOM 477 CA ASP A 260 6.229 3.212 -3.967 1.00 15.00 C ATOM 478 C ASP A 260 6.929 4.548 -3.726 1.00 15.00 C ATOM 479 O ASP A 260 7.327 5.250 -4.657 1.00 15.00 O ATOM 480 CB ASP A 260 7.126 2.306 -4.832 1.00 15.00 C ATOM 481 CG ASP A 260 8.495 2.002 -4.241 1.00 15.00 C ATOM 482 OD1 ASP A 260 9.146 2.913 -3.695 1.00 15.00 O1- ATOM 483 OD2 ASP A 260 8.929 0.837 -4.340 1.00 15.00 O ATOM 0 H ASP A 260 4.923 2.890 -5.564 1.00 15.00 H new ATOM 0 HA ASP A 260 6.038 2.764 -2.992 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.605 1.364 -5.006 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.264 2.779 -5.804 1.00 15.00 H new ATOM 488 N PRO A 261 7.058 4.903 -2.437 1.00 15.00 N ATOM 489 CA PRO A 261 7.646 6.165 -1.988 1.00 15.00 C ATOM 490 C PRO A 261 9.171 6.154 -1.992 1.00 15.00 C ATOM 491 O PRO A 261 9.813 7.199 -1.904 1.00 15.00 O ATOM 492 CB PRO A 261 7.123 6.270 -0.561 1.00 15.00 C ATOM 493 CG PRO A 261 7.073 4.860 -0.097 1.00 15.00 C ATOM 494 CD PRO A 261 6.630 4.069 -1.295 1.00 15.00 C ATOM 0 HA PRO A 261 7.381 6.998 -2.640 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.782 6.873 0.063 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.138 6.737 -0.529 1.00 15.00 H new ATOM 0 HG2 PRO A 261 8.049 4.527 0.257 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.376 4.743 0.733 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.096 3.084 -1.320 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.551 3.911 -1.295 1.00 15.00 H new ATOM 502 N ARG A 262 9.746 4.964 -2.060 1.00 15.00 N ATOM 503 CA ARG A 262 11.189 4.804 -2.003 1.00 15.00 C ATOM 504 C ARG A 262 11.805 5.103 -3.371 1.00 15.00 C ATOM 505 O ARG A 262 13.019 5.174 -3.522 1.00 15.00 O ATOM 506 CB ARG A 262 11.561 3.411 -1.481 1.00 15.00 C ATOM 507 CG ARG A 262 13.056 3.160 -1.387 1.00 15.00 C ATOM 508 CD ARG A 262 13.735 4.140 -0.443 1.00 15.00 C ATOM 509 NE ARG A 262 15.175 3.901 -0.348 1.00 15.00 N ATOM 510 CZ ARG A 262 16.081 4.857 -0.143 1.00 15.00 C ATOM 511 NH1 ARG A 262 15.696 6.123 0.008 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 17.373 4.546 -0.090 1.00 15.00 N ATOM 0 H ARG A 262 9.230 4.089 -2.155 1.00 15.00 H new ATOM 0 HA ARG A 262 11.604 5.523 -1.296 1.00 15.00 H new ATOM 0 HB2 ARG A 262 11.118 3.275 -0.494 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.118 2.660 -2.135 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.233 2.141 -1.042 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.501 3.242 -2.378 1.00 15.00 H new ATOM 0 HD2 ARG A 262 13.559 5.158 -0.789 1.00 15.00 H new ATOM 0 HD3 ARG A 262 13.288 4.058 0.548 1.00 15.00 H new ATOM 0 HE ARG A 262 15.507 2.941 -0.445 1.00 15.00 H new ATOM 0 HH11 ARG A 262 14.706 6.363 -0.033 1.00 15.00 H new ATOM 0 HH12 ARG A 262 16.392 6.852 0.165 1.00 15.00 H new ATOM 0 HH21 ARG A 262 17.669 3.577 -0.206 1.00 15.00 H new ATOM 0 HH22 ARG A 262 18.067 5.277 0.067 1.00 15.00 H new ATOM 526 N LEU A 263 10.946 5.243 -4.372 1.00 15.00 N ATOM 527 CA LEU A 263 11.367 5.701 -5.696 1.00 15.00 C ATOM 528 C LEU A 263 11.784 7.178 -5.668 1.00 15.00 C ATOM 529 O LEU A 263 12.303 7.703 -6.653 1.00 15.00 O ATOM 530 CB LEU A 263 10.239 5.506 -6.714 1.00 15.00 C ATOM 531 CG LEU A 263 9.800 4.056 -6.938 1.00 15.00 C ATOM 532 CD1 LEU A 263 8.666 3.991 -7.950 1.00 15.00 C ATOM 533 CD2 LEU A 263 10.976 3.207 -7.401 1.00 15.00 C ATOM 0 H LEU A 263 9.948 5.046 -4.295 1.00 15.00 H new ATOM 0 HA LEU A 263 12.229 5.103 -5.992 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.374 6.083 -6.388 1.00 15.00 H new ATOM 0 HB3 LEU A 263 10.558 5.923 -7.669 1.00 15.00 H new ATOM 0 HG LEU A 263 9.439 3.657 -5.990 1.00 15.00 H new ATOM 0 HD11 LEU A 263 8.368 2.953 -8.096 1.00 15.00 H new ATOM 0 HD12 LEU A 263 7.816 4.564 -7.581 1.00 15.00 H new ATOM 0 HD13 LEU A 263 9.001 4.409 -8.899 1.00 15.00 H new ATOM 0 HD21 LEU A 263 10.645 2.180 -7.555 1.00 15.00 H new ATOM 0 HD22 LEU A 263 11.367 3.606 -8.337 1.00 15.00 H new ATOM 0 HD23 LEU A 263 11.759 3.226 -6.643 1.00 15.00 H new ATOM 545 N ASP A 264 11.519 7.845 -4.544 1.00 15.00 N ATOM 546 CA ASP A 264 11.799 9.278 -4.384 1.00 15.00 C ATOM 547 C ASP A 264 13.270 9.662 -4.653 1.00 15.00 C ATOM 548 O ASP A 264 13.518 10.621 -5.386 1.00 15.00 O ATOM 549 CB ASP A 264 11.377 9.745 -2.984 1.00 15.00 C ATOM 550 CG ASP A 264 11.827 11.157 -2.673 1.00 15.00 C ATOM 551 OD1 ASP A 264 11.266 12.109 -3.251 1.00 15.00 O1- ATOM 552 OD2 ASP A 264 12.750 11.322 -1.843 1.00 15.00 O ATOM 0 H ASP A 264 11.105 7.411 -3.719 1.00 15.00 H new ATOM 0 HA ASP A 264 11.209 9.789 -5.145 1.00 15.00 H new ATOM 0 HB2 ASP A 264 10.292 9.688 -2.899 1.00 15.00 H new ATOM 0 HB3 ASP A 264 11.791 9.065 -2.240 1.00 15.00 H new ATOM 557 N PRO A 265 14.263 8.966 -4.045 1.00 15.00 N ATOM 558 CA PRO A 265 15.690 9.242 -4.270 1.00 15.00 C ATOM 559 C PRO A 265 16.060 9.328 -5.747 1.00 15.00 C ATOM 560 O PRO A 265 15.828 8.346 -6.483 1.00 15.00 O ATOM 561 CB PRO A 265 16.416 8.058 -3.614 1.00 15.00 C ATOM 562 CG PRO A 265 15.349 7.086 -3.244 1.00 15.00 C ATOM 563 CD PRO A 265 14.095 7.892 -3.068 1.00 15.00 C ATOM 564 OXT PRO A 265 16.602 10.373 -6.160 1.00 15.00 O ATOM 0 HA PRO A 265 15.964 10.211 -3.853 1.00 15.00 H new ATOM 0 HB2 PRO A 265 17.133 7.609 -4.301 1.00 15.00 H new ATOM 0 HB3 PRO A 265 16.975 8.380 -2.735 1.00 15.00 H new ATOM 0 HG2 PRO A 265 15.222 6.332 -4.021 1.00 15.00 H new ATOM 0 HG3 PRO A 265 15.605 6.557 -2.326 1.00 15.00 H new ATOM 0 HD2 PRO A 265 13.202 7.300 -3.267 1.00 15.00 H new ATOM 0 HD3 PRO A 265 14.001 8.279 -2.053 1.00 15.00 H new TER 572 PRO A 265 ATOM 573 N SER B 206 -8.355 10.155 -5.623 1.00 15.00 N ATOM 574 CA SER B 206 -8.994 8.940 -5.084 1.00 15.00 C ATOM 575 C SER B 206 -8.243 8.451 -3.847 1.00 15.00 C ATOM 576 O SER B 206 -7.048 8.154 -3.914 1.00 15.00 O ATOM 577 CB SER B 206 -9.015 7.857 -6.165 1.00 15.00 C ATOM 578 OG SER B 206 -9.627 8.342 -7.351 1.00 15.00 O ATOM 0 HA SER B 206 -10.018 9.169 -4.789 1.00 15.00 H new ATOM 0 HB2 SER B 206 -7.997 7.533 -6.382 1.00 15.00 H new ATOM 0 HB3 SER B 206 -9.557 6.984 -5.801 1.00 15.00 H new ATOM 0 HG SER B 206 -9.513 9.314 -7.404 1.00 15.00 H new ATOM 586 N PRO B 207 -8.933 8.387 -2.697 1.00 15.00 N ATOM 587 CA PRO B 207 -8.352 7.915 -1.437 1.00 15.00 C ATOM 588 C PRO B 207 -8.163 6.403 -1.434 1.00 15.00 C ATOM 589 O PRO B 207 -9.020 5.660 -1.921 1.00 15.00 O ATOM 590 CB PRO B 207 -9.391 8.323 -0.377 1.00 15.00 C ATOM 591 CG PRO B 207 -10.366 9.202 -1.085 1.00 15.00 C ATOM 592 CD PRO B 207 -10.332 8.781 -2.522 1.00 15.00 C ATOM 0 HA PRO B 207 -7.363 8.338 -1.260 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.886 7.448 0.043 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.919 8.850 0.452 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -11.367 9.089 -0.669 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -10.093 10.252 -0.979 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -11.015 7.955 -2.720 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -10.612 9.594 -3.191 1.00 15.00 H new ATOM 600 N PRO B 208 -7.043 5.924 -0.876 1.00 15.00 N ATOM 601 CA PRO B 208 -6.737 4.498 -0.811 1.00 15.00 C ATOM 602 C PRO B 208 -7.585 3.789 0.244 1.00 15.00 C ATOM 603 O PRO B 208 -7.904 4.368 1.287 1.00 15.00 O ATOM 604 CB PRO B 208 -5.245 4.465 -0.432 1.00 15.00 C ATOM 605 CG PRO B 208 -4.773 5.879 -0.516 1.00 15.00 C ATOM 606 CD PRO B 208 -5.983 6.718 -0.251 1.00 15.00 C ATOM 0 HA PRO B 208 -6.952 3.982 -1.747 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -5.105 4.065 0.572 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.683 3.824 -1.111 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.990 6.076 0.216 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -4.352 6.095 -1.498 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -6.155 6.861 0.816 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.898 7.709 -0.696 1.00 15.00 H new ATOM 614 N PRO B 209 -7.961 2.527 -0.015 1.00 15.00 N ATOM 615 CA PRO B 209 -8.760 1.722 0.917 1.00 15.00 C ATOM 616 C PRO B 209 -8.112 1.621 2.296 1.00 15.00 C ATOM 617 O PRO B 209 -6.891 1.504 2.404 1.00 15.00 O ATOM 618 CB PRO B 209 -8.812 0.338 0.252 1.00 15.00 C ATOM 619 CG PRO B 209 -7.734 0.355 -0.779 1.00 15.00 C ATOM 620 CD PRO B 209 -7.636 1.778 -1.236 1.00 15.00 C ATOM 0 HA PRO B 209 -9.742 2.162 1.090 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.646 -0.455 0.981 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.787 0.156 -0.201 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.787 0.011 -0.362 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.976 -0.308 -1.610 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.639 2.018 -1.606 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.336 1.994 -2.043 1.00 15.00 H new ATOM 628 N PRO B 210 -8.926 1.662 3.364 1.00 15.00 N ATOM 629 CA PRO B 210 -8.436 1.552 4.741 1.00 15.00 C ATOM 630 C PRO B 210 -7.516 0.350 4.932 1.00 15.00 C ATOM 631 O PRO B 210 -7.878 -0.780 4.607 1.00 15.00 O ATOM 632 CB PRO B 210 -9.716 1.379 5.561 1.00 15.00 C ATOM 633 CG PRO B 210 -10.772 2.042 4.750 1.00 15.00 C ATOM 634 CD PRO B 210 -10.391 1.823 3.312 1.00 15.00 C ATOM 0 HA PRO B 210 -7.841 2.417 5.033 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -9.944 0.325 5.724 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -9.623 1.840 6.544 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -11.752 1.616 4.963 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -10.830 3.106 4.980 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.877 0.940 2.898 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.680 2.668 2.687 1.00 15.00 H new ATOM 642 N TYR B 211 -6.333 0.612 5.476 1.00 15.00 N ATOM 643 CA TYR B 211 -5.313 -0.416 5.681 1.00 15.00 C ATOM 644 C TYR B 211 -5.804 -1.545 6.599 1.00 15.00 C ATOM 645 O TYR B 211 -5.199 -2.618 6.658 1.00 15.00 O ATOM 646 CB TYR B 211 -4.039 0.251 6.239 1.00 15.00 C ATOM 647 CG TYR B 211 -3.212 -0.615 7.164 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.349 -1.583 6.669 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.304 -0.460 8.539 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.605 -2.374 7.522 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.560 -1.241 9.398 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.713 -2.198 8.885 1.00 15.00 C ATOM 653 OH TYR B 211 -0.973 -2.984 9.738 1.00 15.00 O ATOM 0 H TYR B 211 -6.052 1.542 5.788 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.089 -0.884 4.722 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.414 0.561 5.402 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.326 1.156 6.774 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.258 -1.719 5.602 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -3.971 0.286 8.945 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -0.942 -3.127 7.123 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.641 -1.103 10.466 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.515 -3.682 9.225 1.00 15.00 H new ATOM 663 N SER B 212 -6.908 -1.310 7.296 1.00 15.00 N ATOM 664 CA SER B 212 -7.433 -2.280 8.244 1.00 15.00 C ATOM 665 C SER B 212 -7.778 -3.614 7.575 1.00 15.00 C ATOM 666 O SER B 212 -7.685 -4.666 8.209 1.00 15.00 O ATOM 667 CB SER B 212 -8.649 -1.709 8.966 1.00 15.00 C ATOM 668 OG SER B 212 -8.300 -0.535 9.684 1.00 15.00 O ATOM 0 H SER B 212 -7.457 -0.454 7.221 1.00 15.00 H new ATOM 0 HA SER B 212 -6.649 -2.482 8.973 1.00 15.00 H new ATOM 0 HB2 SER B 212 -9.433 -1.480 8.244 1.00 15.00 H new ATOM 0 HB3 SER B 212 -9.054 -2.454 9.651 1.00 15.00 H new ATOM 0 HG SER B 212 -9.093 -0.182 10.139 1.00 15.00 H new ATOM 674 N ARG B 213 -8.210 -3.583 6.315 1.00 15.00 N ATOM 675 CA ARG B 213 -8.454 -4.823 5.591 1.00 15.00 C ATOM 676 C ARG B 213 -8.227 -4.658 4.089 1.00 15.00 C ATOM 677 O ARG B 213 -8.183 -3.542 3.576 1.00 15.00 O ATOM 678 CB ARG B 213 -9.848 -5.365 5.848 1.00 15.00 C ATOM 679 CG ARG B 213 -9.891 -6.870 5.679 1.00 15.00 C ATOM 680 CD ARG B 213 -9.605 -7.592 6.985 1.00 15.00 C ATOM 681 NE ARG B 213 -10.602 -7.291 8.007 1.00 15.00 N ATOM 682 CZ ARG B 213 -10.758 -7.996 9.127 1.00 15.00 C ATOM 683 NH1 ARG B 213 -10.009 -9.073 9.356 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -11.679 -7.631 10.008 1.00 15.00 N ATOM 0 H ARG B 213 -8.394 -2.731 5.786 1.00 15.00 H new ATOM 0 HA ARG B 213 -7.731 -5.545 5.971 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.163 -5.101 6.857 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -10.554 -4.899 5.161 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -10.872 -7.166 5.307 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -9.161 -7.173 4.929 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -9.582 -8.667 6.807 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -8.617 -7.307 7.348 1.00 15.00 H new ATOM 0 HE ARG B 213 -11.217 -6.492 7.855 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -9.310 -9.363 8.672 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -10.134 -9.608 10.216 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -12.263 -6.815 9.827 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -11.803 -8.166 10.867 1.00 15.00 H new ATOM 698 N TYR B 214 -8.122 -5.786 3.386 1.00 15.00 N ATOM 699 CA TYR B 214 -7.716 -5.790 1.986 1.00 15.00 C ATOM 700 C TYR B 214 -8.929 -5.969 1.078 1.00 15.00 C ATOM 701 O TYR B 214 -9.579 -7.015 1.097 1.00 15.00 O ATOM 702 CB TYR B 214 -6.690 -6.913 1.726 1.00 15.00 C ATOM 703 CG TYR B 214 -5.667 -7.093 2.838 1.00 15.00 C ATOM 704 CD1 TYR B 214 -5.434 -6.086 3.760 1.00 15.00 C ATOM 705 CD2 TYR B 214 -4.965 -8.284 2.985 1.00 15.00 C ATOM 706 CE1 TYR B 214 -4.548 -6.244 4.788 1.00 15.00 C ATOM 707 CE2 TYR B 214 -4.058 -8.452 4.020 1.00 15.00 C ATOM 708 CZ TYR B 214 -3.855 -7.426 4.923 1.00 15.00 C ATOM 709 OH TYR B 214 -2.967 -7.583 5.966 1.00 15.00 O ATOM 0 H TYR B 214 -8.314 -6.712 3.768 1.00 15.00 H new ATOM 0 HA TYR B 214 -7.250 -4.830 1.762 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -7.224 -7.852 1.584 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -6.164 -6.701 0.795 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -5.967 -5.151 3.664 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -5.128 -9.089 2.284 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.391 -5.442 5.494 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -3.513 -9.379 4.120 1.00 15.00 H new ATOM 0 HH TYR B 214 -2.562 -8.474 5.919 1.00 15.00 H new ATOM 719 N PRO B 215 -9.269 -4.935 0.297 1.00 15.00 N ATOM 720 CA PRO B 215 -10.390 -4.983 -0.646 1.00 15.00 C ATOM 721 C PRO B 215 -10.138 -5.942 -1.807 1.00 15.00 C ATOM 722 O PRO B 215 -9.206 -5.755 -2.594 1.00 15.00 O ATOM 723 CB PRO B 215 -10.494 -3.543 -1.155 1.00 15.00 C ATOM 724 CG PRO B 215 -9.132 -2.976 -0.958 1.00 15.00 C ATOM 725 CD PRO B 215 -8.594 -3.627 0.281 1.00 15.00 C ATOM 0 HA PRO B 215 -11.301 -5.348 -0.171 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -10.788 -3.514 -2.204 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.243 -2.979 -0.599 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.494 -3.183 -1.817 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.172 -1.893 -0.845 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.510 -3.734 0.241 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.824 -3.045 1.173 1.00 15.00 H new ATOM 733 N MET B 216 -10.968 -6.969 -1.894 1.00 15.00 N ATOM 734 CA MET B 216 -10.871 -7.957 -2.962 1.00 15.00 C ATOM 735 C MET B 216 -11.867 -7.607 -4.064 1.00 15.00 C ATOM 736 O MET B 216 -12.014 -8.326 -5.054 1.00 15.00 O ATOM 737 CB MET B 216 -11.152 -9.353 -2.393 1.00 15.00 C ATOM 738 CG MET B 216 -10.894 -10.498 -3.360 1.00 15.00 C ATOM 739 SD MET B 216 -11.211 -12.111 -2.613 1.00 15.00 S ATOM 740 CE MET B 216 -10.886 -13.197 -3.999 1.00 15.00 C ATOM 0 H MET B 216 -11.724 -7.143 -1.232 1.00 15.00 H new ATOM 0 HA MET B 216 -9.867 -7.953 -3.386 1.00 15.00 H new ATOM 0 HB2 MET B 216 -10.536 -9.499 -1.506 1.00 15.00 H new ATOM 0 HB3 MET B 216 -12.192 -9.396 -2.070 1.00 15.00 H new ATOM 0 HG2 MET B 216 -11.526 -10.377 -4.240 1.00 15.00 H new ATOM 0 HG3 MET B 216 -9.860 -10.456 -3.702 1.00 15.00 H new ATOM 0 HE1 MET B 216 -11.040 -14.232 -3.694 1.00 15.00 H new ATOM 0 HE2 MET B 216 -11.564 -12.955 -4.817 1.00 15.00 H new ATOM 0 HE3 MET B 216 -9.856 -13.066 -4.330 1.00 15.00 H new ATOM 750 N ASP B 217 -12.539 -6.480 -3.870 1.00 15.00 N ATOM 751 CA ASP B 217 -13.556 -6.001 -4.793 1.00 15.00 C ATOM 752 C ASP B 217 -12.918 -5.554 -6.098 1.00 15.00 C ATOM 753 O ASP B 217 -13.266 -6.119 -7.153 1.00 15.00 O ATOM 754 CB ASP B 217 -14.336 -4.840 -4.171 1.00 15.00 C ATOM 755 CG ASP B 217 -14.960 -5.208 -2.840 1.00 15.00 C ATOM 756 OD1 ASP B 217 -14.271 -5.083 -1.799 1.00 15.00 O1- ATOM 757 OD2 ASP B 217 -16.136 -5.629 -2.818 1.00 15.00 O ATOM 758 OXT ASP B 217 -12.051 -4.657 -6.056 1.00 15.00 O ATOM 0 H ASP B 217 -12.393 -5.871 -3.065 1.00 15.00 H new ATOM 0 HA ASP B 217 -14.246 -6.819 -4.999 1.00 15.00 H new ATOM 0 HB2 ASP B 217 -13.668 -3.990 -4.033 1.00 15.00 H new ATOM 0 HB3 ASP B 217 -15.118 -4.522 -4.860 1.00 15.00 H new TER 763 ASP B 217