USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 353 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= 0.676 F(o=-3.1,f=-1.5) USER MOD Set 1.2: B 211 TYR OH : rot -25:sc= -2.22! USER MOD Set 2.1: A 250 ASN : amide:sc= 0.617 K(o=0.95,f=-11!) USER MOD Set 2.2: A 253 ASN : amide:sc= 0.329 K(o=0.95,f=-8.8!) USER MOD Set 3.1: A 238 GLN : amide:sc= -1.27 K(o=-3.5,f=-4.2) USER MOD Set 3.2: A 248 TYR OH : rot 118:sc= -2.22! USER MOD Single : A 240 MET CE :methyl -163:sc= -0.113 (180deg=-0.577) USER MOD Single : A 241 THR OG1 : rot 74:sc= 0.273 USER MOD Single : A 242 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 247 TYR OH : rot 165:sc= -2.44! USER MOD Single : A 252 LYS NZ :NH3+ -132:sc= -0.319 (180deg=-1.93!) USER MOD Single : A 254 LYS NZ :NH3+ 172:sc= -0.0154 (180deg=-0.264) USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 THR OG1 : rot -170:sc= 0.0128 USER MOD Single : A 257 SER OG : rot 134:sc= 0.183 USER MOD Single : B 206 SER OG : rot -31:sc= 0.228 USER MOD Single : B 212 SER OG : rot 180:sc= 0 USER MOD Single : B 214 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 9.762 -0.607 -6.091 1.00 15.00 N ATOM 2 CA GLY A 230 10.980 -1.445 -5.986 1.00 15.00 C ATOM 3 C GLY A 230 11.274 -1.839 -4.556 1.00 15.00 C ATOM 4 O GLY A 230 10.520 -2.605 -3.953 1.00 15.00 O ATOM 0 HA2 GLY A 230 10.856 -2.343 -6.591 1.00 15.00 H new ATOM 0 HA3 GLY A 230 11.831 -0.900 -6.395 1.00 15.00 H new ATOM 10 N PRO A 231 12.375 -1.335 -3.985 1.00 15.00 N ATOM 11 CA PRO A 231 12.729 -1.572 -2.594 1.00 15.00 C ATOM 12 C PRO A 231 11.994 -0.619 -1.661 1.00 15.00 C ATOM 13 O PRO A 231 12.281 0.578 -1.633 1.00 15.00 O ATOM 14 CB PRO A 231 14.244 -1.311 -2.548 1.00 15.00 C ATOM 15 CG PRO A 231 14.640 -0.895 -3.934 1.00 15.00 C ATOM 16 CD PRO A 231 13.377 -0.501 -4.645 1.00 15.00 C ATOM 0 HA PRO A 231 12.458 -2.575 -2.266 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.483 -0.531 -1.825 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.784 -2.207 -2.241 1.00 15.00 H new ATOM 0 HG2 PRO A 231 15.342 -0.062 -3.902 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.139 -1.712 -4.455 1.00 15.00 H new ATOM 0 HD2 PRO A 231 13.161 0.561 -4.531 1.00 15.00 H new ATOM 0 HD3 PRO A 231 13.433 -0.702 -5.715 1.00 15.00 H new ATOM 24 N LEU A 232 11.024 -1.140 -0.926 1.00 15.00 N ATOM 25 CA LEU A 232 10.230 -0.307 -0.038 1.00 15.00 C ATOM 26 C LEU A 232 10.871 -0.203 1.331 1.00 15.00 C ATOM 27 O LEU A 232 11.703 -1.034 1.697 1.00 15.00 O ATOM 28 CB LEU A 232 8.767 -0.749 0.143 1.00 15.00 C ATOM 29 CG LEU A 232 7.804 -0.468 -1.006 1.00 15.00 C ATOM 30 CD1 LEU A 232 7.327 0.975 -1.064 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.391 -0.885 -2.338 1.00 15.00 C ATOM 0 H LEU A 232 10.769 -2.128 -0.926 1.00 15.00 H new ATOM 0 HA LEU A 232 10.207 0.661 -0.539 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.760 -1.822 0.334 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.376 -0.263 1.037 1.00 15.00 H new ATOM 0 HG LEU A 232 6.924 -1.078 -0.801 1.00 15.00 H new ATOM 0 HD11 LEU A 232 6.646 1.099 -1.906 1.00 15.00 H new ATOM 0 HD12 LEU A 232 6.809 1.224 -0.138 1.00 15.00 H new ATOM 0 HD13 LEU A 232 8.184 1.637 -1.190 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.677 -0.670 -3.133 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.313 -0.332 -2.518 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.606 -1.953 -2.322 1.00 15.00 H new ATOM 43 N PRO A 233 10.478 0.817 2.116 1.00 15.00 N ATOM 44 CA PRO A 233 11.034 1.094 3.456 1.00 15.00 C ATOM 45 C PRO A 233 10.845 -0.067 4.441 1.00 15.00 C ATOM 46 O PRO A 233 11.337 -0.015 5.568 1.00 15.00 O ATOM 47 CB PRO A 233 10.211 2.316 3.887 1.00 15.00 C ATOM 48 CG PRO A 233 9.918 2.972 2.596 1.00 15.00 C ATOM 49 CD PRO A 233 9.427 1.814 1.802 1.00 15.00 C ATOM 0 HA PRO A 233 12.113 1.248 3.440 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.300 2.028 4.412 1.00 15.00 H new ATOM 0 HB3 PRO A 233 10.772 2.968 4.556 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.167 3.756 2.692 1.00 15.00 H new ATOM 0 HG3 PRO A 233 10.803 3.430 2.155 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.436 1.486 2.114 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.368 2.035 0.736 1.00 15.00 H new ATOM 57 N ASP A 234 10.051 -1.061 4.020 1.00 15.00 N ATOM 58 CA ASP A 234 9.799 -2.294 4.787 1.00 15.00 C ATOM 59 C ASP A 234 8.697 -2.092 5.807 1.00 15.00 C ATOM 60 O ASP A 234 8.441 -2.952 6.643 1.00 15.00 O ATOM 61 CB ASP A 234 11.067 -2.831 5.472 1.00 15.00 C ATOM 62 CG ASP A 234 12.015 -3.513 4.508 1.00 15.00 C ATOM 63 OD1 ASP A 234 11.616 -4.523 3.891 1.00 15.00 O1- ATOM 64 OD2 ASP A 234 13.171 -3.055 4.371 1.00 15.00 O ATOM 0 H ASP A 234 9.559 -1.033 3.127 1.00 15.00 H new ATOM 0 HA ASP A 234 9.475 -3.043 4.065 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.586 -2.007 5.962 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.781 -3.536 6.252 1.00 15.00 H new ATOM 69 N GLY A 235 8.020 -0.960 5.710 1.00 15.00 N ATOM 70 CA GLY A 235 6.867 -0.727 6.549 1.00 15.00 C ATOM 71 C GLY A 235 5.588 -1.166 5.870 1.00 15.00 C ATOM 72 O GLY A 235 4.575 -1.401 6.528 1.00 15.00 O ATOM 0 H GLY A 235 8.248 -0.201 5.068 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.985 -1.267 7.489 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.804 0.333 6.796 1.00 15.00 H new ATOM 76 N TRP A 236 5.644 -1.317 4.550 1.00 15.00 N ATOM 77 CA TRP A 236 4.453 -1.594 3.757 1.00 15.00 C ATOM 78 C TRP A 236 4.671 -2.587 2.625 1.00 15.00 C ATOM 79 O TRP A 236 5.751 -2.670 2.035 1.00 15.00 O ATOM 80 CB TRP A 236 3.822 -0.305 3.223 1.00 15.00 C ATOM 81 CG TRP A 236 4.748 0.847 2.967 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.077 0.829 2.654 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.374 2.225 3.027 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.537 2.108 2.524 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.517 2.983 2.747 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.176 2.890 3.292 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.505 4.372 2.729 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.161 4.269 3.272 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.321 4.999 2.994 1.00 15.00 C ATOM 0 H TRP A 236 6.505 -1.252 4.007 1.00 15.00 H new ATOM 0 HA TRP A 236 3.761 -2.073 4.450 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.307 -0.540 2.292 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.063 0.021 3.934 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.674 -0.062 2.528 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.496 2.368 2.295 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.276 2.334 3.509 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.400 4.936 2.513 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.239 4.793 3.474 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.280 6.078 2.989 1.00 15.00 H new ATOM 100 N GLU A 237 3.592 -3.305 2.325 1.00 15.00 N ATOM 101 CA GLU A 237 3.576 -4.353 1.316 1.00 15.00 C ATOM 102 C GLU A 237 2.619 -3.926 0.196 1.00 15.00 C ATOM 103 O GLU A 237 1.562 -3.356 0.477 1.00 15.00 O ATOM 104 CB GLU A 237 3.081 -5.649 1.977 1.00 15.00 C ATOM 105 CG GLU A 237 3.638 -6.935 1.385 1.00 15.00 C ATOM 106 CD GLU A 237 3.344 -7.120 -0.089 1.00 15.00 C ATOM 107 OE1 GLU A 237 2.292 -7.704 -0.420 1.00 15.00 O1- ATOM 108 OE2 GLU A 237 4.178 -6.695 -0.923 1.00 15.00 O ATOM 0 H GLU A 237 2.692 -3.171 2.785 1.00 15.00 H new ATOM 0 HA GLU A 237 4.569 -4.518 0.898 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.335 -5.617 3.037 1.00 15.00 H new ATOM 0 HB3 GLU A 237 1.993 -5.679 1.910 1.00 15.00 H new ATOM 0 HG2 GLU A 237 4.718 -6.952 1.533 1.00 15.00 H new ATOM 0 HG3 GLU A 237 3.228 -7.782 1.935 1.00 15.00 H new ATOM 115 N GLN A 238 2.964 -4.212 -1.055 1.00 15.00 N ATOM 116 CA GLN A 238 2.153 -3.775 -2.187 1.00 15.00 C ATOM 117 C GLN A 238 1.096 -4.826 -2.540 1.00 15.00 C ATOM 118 O GLN A 238 1.412 -5.860 -3.138 1.00 15.00 O ATOM 119 CB GLN A 238 3.033 -3.483 -3.411 1.00 15.00 C ATOM 120 CG GLN A 238 2.260 -2.987 -4.622 1.00 15.00 C ATOM 121 CD GLN A 238 3.161 -2.753 -5.817 1.00 15.00 C ATOM 122 OE1 GLN A 238 3.687 -1.656 -6.010 1.00 15.00 O ATOM 123 NE2 GLN A 238 3.349 -3.780 -6.631 1.00 15.00 N ATOM 0 H GLN A 238 3.797 -4.743 -1.311 1.00 15.00 H new ATOM 0 HA GLN A 238 1.646 -2.855 -1.896 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.780 -2.738 -3.139 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.572 -4.390 -3.683 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.492 -3.715 -4.884 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.746 -2.060 -4.369 1.00 15.00 H new ATOM 0 HE21 GLN A 238 2.896 -4.673 -6.438 1.00 15.00 H new ATOM 0 HE22 GLN A 238 3.947 -3.678 -7.451 1.00 15.00 H new ATOM 132 N ALA A 239 -0.150 -4.577 -2.145 1.00 15.00 N ATOM 133 CA ALA A 239 -1.249 -5.469 -2.469 1.00 15.00 C ATOM 134 C ALA A 239 -2.016 -4.932 -3.669 1.00 15.00 C ATOM 135 O ALA A 239 -2.058 -3.724 -3.895 1.00 15.00 O ATOM 136 CB ALA A 239 -2.174 -5.631 -1.273 1.00 15.00 C ATOM 0 H ALA A 239 -0.420 -3.760 -1.598 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.844 -6.449 -2.721 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -2.992 -6.303 -1.534 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.615 -6.048 -0.435 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.579 -4.659 -0.992 1.00 15.00 H new ATOM 142 N MET A 240 -2.599 -5.826 -4.448 1.00 15.00 N ATOM 143 CA MET A 240 -3.337 -5.426 -5.637 1.00 15.00 C ATOM 144 C MET A 240 -4.829 -5.668 -5.450 1.00 15.00 C ATOM 145 O MET A 240 -5.254 -6.801 -5.216 1.00 15.00 O ATOM 146 CB MET A 240 -2.846 -6.205 -6.861 1.00 15.00 C ATOM 147 CG MET A 240 -1.353 -6.079 -7.120 1.00 15.00 C ATOM 148 SD MET A 240 -0.845 -6.885 -8.653 1.00 15.00 S ATOM 149 CE MET A 240 -1.344 -8.577 -8.330 1.00 15.00 C ATOM 0 H MET A 240 -2.577 -6.832 -4.281 1.00 15.00 H new ATOM 0 HA MET A 240 -3.165 -4.361 -5.796 1.00 15.00 H new ATOM 0 HB2 MET A 240 -3.094 -7.259 -6.731 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.387 -5.857 -7.741 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.083 -5.024 -7.162 1.00 15.00 H new ATOM 0 HG3 MET A 240 -0.805 -6.516 -6.285 1.00 15.00 H new ATOM 0 HE1 MET A 240 -0.841 -9.245 -9.029 1.00 15.00 H new ATOM 0 HE2 MET A 240 -1.072 -8.848 -7.310 1.00 15.00 H new ATOM 0 HE3 MET A 240 -2.423 -8.668 -8.454 1.00 15.00 H new ATOM 159 N THR A 241 -5.624 -4.614 -5.568 1.00 15.00 N ATOM 160 CA THR A 241 -7.065 -4.753 -5.471 1.00 15.00 C ATOM 161 C THR A 241 -7.647 -5.020 -6.854 1.00 15.00 C ATOM 162 O THR A 241 -7.153 -4.496 -7.863 1.00 15.00 O ATOM 163 CB THR A 241 -7.743 -3.509 -4.834 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.155 -3.718 -4.718 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.491 -2.249 -5.646 1.00 15.00 C ATOM 0 H THR A 241 -5.297 -3.662 -5.730 1.00 15.00 H new ATOM 0 HA THR A 241 -7.269 -5.596 -4.811 1.00 15.00 H new ATOM 0 HB THR A 241 -7.304 -3.374 -3.846 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.333 -4.353 -3.993 1.00 15.00 H new ATOM 0 HG21 THR A 241 -7.982 -1.403 -5.166 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.419 -2.061 -5.703 1.00 15.00 H new ATOM 0 HG23 THR A 241 -7.891 -2.378 -6.652 1.00 15.00 H new ATOM 173 N GLN A 242 -8.694 -5.840 -6.890 1.00 15.00 N ATOM 174 CA GLN A 242 -9.302 -6.286 -8.140 1.00 15.00 C ATOM 175 C GLN A 242 -9.946 -5.117 -8.889 1.00 15.00 C ATOM 176 O GLN A 242 -10.337 -5.245 -10.050 1.00 15.00 O ATOM 177 CB GLN A 242 -10.320 -7.399 -7.845 1.00 15.00 C ATOM 178 CG GLN A 242 -11.029 -7.949 -9.071 1.00 15.00 C ATOM 179 CD GLN A 242 -11.819 -9.208 -8.769 1.00 15.00 C ATOM 180 OE1 GLN A 242 -11.319 -10.324 -8.928 1.00 15.00 O ATOM 181 NE2 GLN A 242 -13.044 -9.040 -8.303 1.00 15.00 N ATOM 0 H GLN A 242 -9.144 -6.214 -6.054 1.00 15.00 H new ATOM 0 HA GLN A 242 -8.526 -6.688 -8.791 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -9.807 -8.218 -7.340 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -11.068 -7.015 -7.151 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -11.701 -7.189 -9.470 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -10.294 -8.163 -9.847 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -13.421 -8.099 -8.186 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -13.613 -9.851 -8.060 1.00 15.00 H new ATOM 190 N ASP A 243 -10.036 -3.971 -8.224 1.00 15.00 N ATOM 191 CA ASP A 243 -10.524 -2.750 -8.861 1.00 15.00 C ATOM 192 C ASP A 243 -9.469 -2.201 -9.833 1.00 15.00 C ATOM 193 O ASP A 243 -9.693 -1.210 -10.527 1.00 15.00 O ATOM 194 CB ASP A 243 -10.883 -1.708 -7.797 1.00 15.00 C ATOM 195 CG ASP A 243 -11.670 -0.541 -8.362 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.503 -0.761 -9.269 1.00 15.00 O ATOM 197 OD2 ASP A 243 -11.483 0.595 -7.881 1.00 15.00 O1- ATOM 0 H ASP A 243 -9.778 -3.860 -7.243 1.00 15.00 H new ATOM 0 HA ASP A 243 -11.424 -2.981 -9.431 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.465 -2.185 -7.009 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.968 -1.335 -7.337 1.00 15.00 H new ATOM 202 N GLY A 244 -8.309 -2.856 -9.866 1.00 15.00 N ATOM 203 CA GLY A 244 -7.310 -2.565 -10.879 1.00 15.00 C ATOM 204 C GLY A 244 -6.169 -1.688 -10.400 1.00 15.00 C ATOM 205 O GLY A 244 -5.446 -1.121 -11.215 1.00 15.00 O ATOM 0 H GLY A 244 -8.044 -3.586 -9.205 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -6.900 -3.505 -11.248 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -7.797 -2.077 -11.723 1.00 15.00 H new ATOM 209 N GLU A 245 -5.968 -1.599 -9.093 1.00 15.00 N ATOM 210 CA GLU A 245 -4.945 -0.704 -8.555 1.00 15.00 C ATOM 211 C GLU A 245 -4.140 -1.378 -7.451 1.00 15.00 C ATOM 212 O GLU A 245 -4.647 -2.243 -6.735 1.00 15.00 O ATOM 213 CB GLU A 245 -5.580 0.586 -8.031 1.00 15.00 C ATOM 214 CG GLU A 245 -6.216 1.432 -9.121 1.00 15.00 C ATOM 215 CD GLU A 245 -6.710 2.769 -8.619 1.00 15.00 C ATOM 216 OE1 GLU A 245 -5.916 3.733 -8.613 1.00 15.00 O1- ATOM 217 OE2 GLU A 245 -7.895 2.870 -8.249 1.00 15.00 O ATOM 0 H GLU A 245 -6.489 -2.125 -8.392 1.00 15.00 H new ATOM 0 HA GLU A 245 -4.263 -0.458 -9.368 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.337 0.334 -7.289 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -4.818 1.176 -7.521 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -5.489 1.595 -9.917 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -7.050 0.884 -9.558 1.00 15.00 H new ATOM 224 N ILE A 246 -2.884 -0.974 -7.318 1.00 15.00 N ATOM 225 CA ILE A 246 -2.006 -1.516 -6.289 1.00 15.00 C ATOM 226 C ILE A 246 -1.811 -0.483 -5.182 1.00 15.00 C ATOM 227 O ILE A 246 -1.806 0.720 -5.444 1.00 15.00 O ATOM 228 CB ILE A 246 -0.634 -1.931 -6.876 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.216 -0.697 -7.216 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.835 -2.801 -8.110 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.351 -0.973 -8.184 1.00 15.00 C ATOM 0 H ILE A 246 -2.448 -0.269 -7.913 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.476 -2.409 -5.877 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.098 -2.508 -6.123 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.431 0.070 -7.641 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.630 -0.290 -6.294 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.135 -3.087 -8.515 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.393 -3.697 -7.837 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.392 -2.242 -8.862 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.902 -0.051 -8.372 1.00 15.00 H new ATOM 0 HD12 ILE A 246 2.023 -1.716 -7.754 1.00 15.00 H new ATOM 0 HD13 ILE A 246 0.945 -1.350 -9.123 1.00 15.00 H new ATOM 243 N TYR A 247 -1.675 -0.943 -3.948 1.00 15.00 N ATOM 244 CA TYR A 247 -1.561 -0.036 -2.817 1.00 15.00 C ATOM 245 C TYR A 247 -0.674 -0.640 -1.723 1.00 15.00 C ATOM 246 O TYR A 247 -0.721 -1.848 -1.474 1.00 15.00 O ATOM 247 CB TYR A 247 -2.956 0.289 -2.254 1.00 15.00 C ATOM 248 CG TYR A 247 -3.739 -0.924 -1.784 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.268 -1.833 -2.693 1.00 15.00 C ATOM 250 CD2 TYR A 247 -3.944 -1.161 -0.429 1.00 15.00 C ATOM 251 CE1 TYR A 247 -4.974 -2.939 -2.268 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.650 -2.268 0.002 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.159 -3.152 -0.920 1.00 15.00 C ATOM 254 OH TYR A 247 -5.859 -4.255 -0.493 1.00 15.00 O ATOM 0 H TYR A 247 -1.641 -1.933 -3.705 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.096 0.887 -3.163 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -2.846 0.981 -1.419 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -3.533 0.804 -3.021 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.124 -1.670 -3.751 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.545 -0.469 0.298 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.379 -3.634 -2.988 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.801 -2.438 1.058 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.701 -4.392 0.464 1.00 15.00 H new ATOM 264 N TYR A 248 0.116 0.201 -1.058 1.00 15.00 N ATOM 265 CA TYR A 248 0.992 -0.243 0.011 1.00 15.00 C ATOM 266 C TYR A 248 0.304 -0.147 1.364 1.00 15.00 C ATOM 267 O TYR A 248 -0.105 0.936 1.792 1.00 15.00 O ATOM 268 CB TYR A 248 2.281 0.583 0.025 1.00 15.00 C ATOM 269 CG TYR A 248 3.256 0.170 -1.044 1.00 15.00 C ATOM 270 CD1 TYR A 248 4.095 -0.916 -0.844 1.00 15.00 C ATOM 271 CD2 TYR A 248 3.333 0.847 -2.253 1.00 15.00 C ATOM 272 CE1 TYR A 248 4.977 -1.318 -1.822 1.00 15.00 C ATOM 273 CE2 TYR A 248 4.215 0.445 -3.235 1.00 15.00 C ATOM 274 CZ TYR A 248 5.028 -0.636 -3.017 1.00 15.00 C ATOM 275 OH TYR A 248 5.899 -1.036 -4.003 1.00 15.00 O ATOM 0 H TYR A 248 0.163 1.202 -1.247 1.00 15.00 H new ATOM 0 HA TYR A 248 1.238 -1.288 -0.176 1.00 15.00 H new ATOM 0 HB2 TYR A 248 2.032 1.636 -0.105 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.757 0.486 1.001 1.00 15.00 H new ATOM 0 HD1 TYR A 248 4.056 -1.454 0.092 1.00 15.00 H new ATOM 0 HD2 TYR A 248 2.694 1.700 -2.428 1.00 15.00 H new ATOM 0 HE1 TYR A 248 5.626 -2.165 -1.652 1.00 15.00 H new ATOM 0 HE2 TYR A 248 4.264 0.980 -4.172 1.00 15.00 H new ATOM 0 HH TYR A 248 5.393 -1.301 -4.799 1.00 15.00 H new ATOM 285 N ILE A 249 0.174 -1.287 2.030 1.00 15.00 N ATOM 286 CA ILE A 249 -0.383 -1.331 3.367 1.00 15.00 C ATOM 287 C ILE A 249 0.737 -1.273 4.404 1.00 15.00 C ATOM 288 O ILE A 249 1.521 -2.213 4.544 1.00 15.00 O ATOM 289 CB ILE A 249 -1.241 -2.602 3.579 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.460 -3.863 3.189 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.524 -2.506 2.771 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.246 -5.146 3.358 1.00 15.00 C ATOM 0 H ILE A 249 0.450 -2.196 1.659 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.032 -0.464 3.490 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.492 -2.673 4.637 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.144 -3.776 2.150 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.445 -3.920 3.794 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.120 -3.405 2.927 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.092 -1.633 3.093 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.281 -2.411 1.713 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -0.627 -5.993 3.062 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.540 -5.258 4.402 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.138 -5.112 2.732 1.00 15.00 H new ATOM 304 N ASN A 250 0.824 -0.163 5.120 1.00 15.00 N ATOM 305 CA ASN A 250 1.897 0.026 6.085 1.00 15.00 C ATOM 306 C ASN A 250 1.464 -0.509 7.459 1.00 15.00 C ATOM 307 O ASN A 250 0.650 0.132 8.128 1.00 15.00 O ATOM 308 CB ASN A 250 2.257 1.510 6.198 1.00 15.00 C ATOM 309 CG ASN A 250 3.490 1.766 7.049 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.790 1.023 7.981 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.218 2.824 6.731 1.00 15.00 N ATOM 0 H ASN A 250 0.169 0.616 5.053 1.00 15.00 H new ATOM 0 HA ASN A 250 2.774 -0.524 5.744 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.423 1.914 5.199 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.412 2.051 6.624 1.00 15.00 H new ATOM 0 HD21 ASN A 250 5.058 3.045 7.266 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.939 3.419 5.951 1.00 15.00 H new ATOM 318 N HIS A 251 1.980 -1.682 7.873 1.00 15.00 N ATOM 319 CA HIS A 251 1.594 -2.283 9.146 1.00 15.00 C ATOM 320 C HIS A 251 2.272 -1.589 10.319 1.00 15.00 C ATOM 321 O HIS A 251 1.829 -1.703 11.460 1.00 15.00 O ATOM 322 CB HIS A 251 1.945 -3.777 9.172 1.00 15.00 C ATOM 323 CG HIS A 251 1.080 -4.632 8.293 1.00 15.00 C ATOM 324 ND1 HIS A 251 -0.126 -5.195 8.526 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 1.436 -5.013 7.017 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 -0.475 -5.897 7.401 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 0.486 -5.770 6.505 1.00 15.00 N flip ATOM 0 H HIS A 251 2.661 -2.223 7.341 1.00 15.00 H new ATOM 0 HA HIS A 251 0.515 -2.161 9.243 1.00 15.00 H new ATOM 0 HB2 HIS A 251 2.984 -3.899 8.867 1.00 15.00 H new ATOM 0 HB3 HIS A 251 1.869 -4.138 10.198 1.00 15.00 H new ATOM 0 HD2 HIS A 251 2.351 -4.735 6.515 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -1.386 -6.461 7.270 1.00 15.00 H new ATOM 0 HE2 HIS A 251 0.492 -6.187 5.574 1.00 15.00 H new ATOM 336 N LYS A 252 3.359 -0.889 10.042 1.00 15.00 N ATOM 337 CA LYS A 252 4.145 -0.269 11.100 1.00 15.00 C ATOM 338 C LYS A 252 3.633 1.128 11.455 1.00 15.00 C ATOM 339 O LYS A 252 3.854 1.610 12.565 1.00 15.00 O ATOM 340 CB LYS A 252 5.624 -0.223 10.703 1.00 15.00 C ATOM 341 CG LYS A 252 6.236 -1.607 10.538 1.00 15.00 C ATOM 342 CD LYS A 252 7.683 -1.564 10.055 1.00 15.00 C ATOM 343 CE LYS A 252 8.635 -0.983 11.095 1.00 15.00 C ATOM 344 NZ LYS A 252 8.691 0.503 11.054 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.718 -0.735 9.100 1.00 15.00 H new ATOM 0 HA LYS A 252 4.037 -0.883 11.994 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.727 0.328 9.768 1.00 15.00 H new ATOM 0 HB3 LYS A 252 6.182 0.327 11.461 1.00 15.00 H new ATOM 0 HG2 LYS A 252 6.192 -2.134 11.491 1.00 15.00 H new ATOM 0 HG3 LYS A 252 5.639 -2.180 9.829 1.00 15.00 H new ATOM 0 HD2 LYS A 252 8.005 -2.573 9.797 1.00 15.00 H new ATOM 0 HD3 LYS A 252 7.740 -0.968 9.144 1.00 15.00 H new ATOM 0 HE2 LYS A 252 8.321 -1.304 12.088 1.00 15.00 H new ATOM 0 HE3 LYS A 252 9.635 -1.385 10.931 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 9.684 0.813 11.056 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 8.223 0.844 10.190 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 8.205 0.892 11.887 1.00 15.00 H new ATOM 358 N ASN A 253 2.965 1.786 10.515 1.00 15.00 N ATOM 359 CA ASN A 253 2.452 3.131 10.762 1.00 15.00 C ATOM 360 C ASN A 253 0.940 3.207 10.558 1.00 15.00 C ATOM 361 O ASN A 253 0.345 4.269 10.744 1.00 15.00 O ATOM 362 CB ASN A 253 3.151 4.152 9.858 1.00 15.00 C ATOM 363 CG ASN A 253 4.662 4.141 10.012 1.00 15.00 C ATOM 364 OD1 ASN A 253 5.367 3.452 9.276 1.00 15.00 O ATOM 365 ND2 ASN A 253 5.170 4.894 10.975 1.00 15.00 N ATOM 0 H ASN A 253 2.767 1.417 9.585 1.00 15.00 H new ATOM 0 HA ASN A 253 2.665 3.370 11.804 1.00 15.00 H new ATOM 0 HB2 ASN A 253 2.895 3.945 8.819 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.775 5.149 10.086 1.00 15.00 H new ATOM 0 HD21 ASN A 253 6.178 4.916 11.127 1.00 15.00 H new ATOM 0 HD22 ASN A 253 4.553 5.452 11.565 1.00 15.00 H new ATOM 372 N LYS A 254 0.327 2.080 10.180 1.00 15.00 N ATOM 373 CA LYS A 254 -1.124 2.005 9.968 1.00 15.00 C ATOM 374 C LYS A 254 -1.583 3.062 8.955 1.00 15.00 C ATOM 375 O LYS A 254 -2.533 3.813 9.195 1.00 15.00 O ATOM 376 CB LYS A 254 -1.871 2.172 11.300 1.00 15.00 C ATOM 377 CG LYS A 254 -3.357 1.850 11.224 1.00 15.00 C ATOM 378 CD LYS A 254 -4.080 2.181 12.520 1.00 15.00 C ATOM 379 CE LYS A 254 -4.028 3.669 12.833 1.00 15.00 C ATOM 380 NZ LYS A 254 -4.536 4.494 11.704 1.00 15.00 N1+ ATOM 0 H LYS A 254 0.817 1.201 10.013 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.359 1.022 9.561 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.408 1.527 12.047 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -1.750 3.199 11.646 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -3.808 2.410 10.405 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.487 0.792 10.997 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -5.119 1.861 12.448 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -3.630 1.621 13.340 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -4.619 3.873 13.726 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -3.001 3.956 13.059 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -4.611 5.487 12.005 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -3.879 4.425 10.901 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -5.473 4.148 11.416 1.00 15.00 H new ATOM 394 N THR A 255 -0.907 3.111 7.816 1.00 15.00 N ATOM 395 CA THR A 255 -1.198 4.126 6.811 1.00 15.00 C ATOM 396 C THR A 255 -1.148 3.528 5.400 1.00 15.00 C ATOM 397 O THR A 255 -0.427 2.558 5.159 1.00 15.00 O ATOM 398 CB THR A 255 -0.230 5.329 6.919 1.00 15.00 C ATOM 399 OG1 THR A 255 -0.644 6.380 6.038 1.00 15.00 O ATOM 400 CG2 THR A 255 1.201 4.927 6.594 1.00 15.00 C ATOM 0 H THR A 255 -0.158 2.465 7.565 1.00 15.00 H new ATOM 0 HA THR A 255 -2.208 4.490 7.001 1.00 15.00 H new ATOM 0 HB THR A 255 -0.260 5.682 7.950 1.00 15.00 H new ATOM 0 HG1 THR A 255 -0.025 7.136 6.117 1.00 15.00 H new ATOM 0 HG21 THR A 255 1.852 5.797 6.680 1.00 15.00 H new ATOM 0 HG22 THR A 255 1.530 4.157 7.292 1.00 15.00 H new ATOM 0 HG23 THR A 255 1.248 4.538 5.577 1.00 15.00 H new ATOM 408 N THR A 256 -1.934 4.082 4.481 1.00 15.00 N ATOM 409 CA THR A 256 -1.995 3.565 3.124 1.00 15.00 C ATOM 410 C THR A 256 -1.427 4.582 2.130 1.00 15.00 C ATOM 411 O THR A 256 -1.679 5.782 2.240 1.00 15.00 O ATOM 412 CB THR A 256 -3.447 3.230 2.721 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.165 2.702 3.847 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.467 2.206 1.593 1.00 15.00 C ATOM 0 H THR A 256 -2.535 4.887 4.654 1.00 15.00 H new ATOM 0 HA THR A 256 -1.396 2.654 3.097 1.00 15.00 H new ATOM 0 HB THR A 256 -3.924 4.149 2.381 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.029 2.350 3.548 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.499 1.983 1.323 1.00 15.00 H new ATOM 0 HG22 THR A 256 -2.944 2.610 0.726 1.00 15.00 H new ATOM 0 HG23 THR A 256 -2.972 1.292 1.922 1.00 15.00 H new ATOM 422 N SER A 257 -0.645 4.098 1.177 1.00 15.00 N ATOM 423 CA SER A 257 -0.113 4.935 0.106 1.00 15.00 C ATOM 424 C SER A 257 -0.007 4.115 -1.175 1.00 15.00 C ATOM 425 O SER A 257 0.415 2.969 -1.133 1.00 15.00 O ATOM 426 CB SER A 257 1.255 5.499 0.501 1.00 15.00 C ATOM 427 OG SER A 257 1.146 6.349 1.634 1.00 15.00 O ATOM 0 H SER A 257 -0.361 3.120 1.122 1.00 15.00 H new ATOM 0 HA SER A 257 -0.788 5.773 -0.065 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.941 4.680 0.720 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.679 6.054 -0.336 1.00 15.00 H new ATOM 0 HG SER A 257 1.848 6.125 2.280 1.00 15.00 H new ATOM 433 N TRP A 258 -0.376 4.710 -2.303 1.00 15.00 N ATOM 434 CA TRP A 258 -0.469 3.979 -3.570 1.00 15.00 C ATOM 435 C TRP A 258 0.863 3.355 -4.006 1.00 15.00 C ATOM 436 O TRP A 258 1.019 2.135 -3.989 1.00 15.00 O ATOM 437 CB TRP A 258 -0.975 4.901 -4.685 1.00 15.00 C ATOM 438 CG TRP A 258 -2.424 5.272 -4.576 1.00 15.00 C ATOM 439 CD1 TRP A 258 -2.936 6.510 -4.320 1.00 15.00 C ATOM 440 CD2 TRP A 258 -3.549 4.398 -4.734 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.308 6.463 -4.317 1.00 15.00 N ATOM 442 CE2 TRP A 258 -4.709 5.178 -4.570 1.00 15.00 C ATOM 443 CE3 TRP A 258 -3.688 3.037 -5.003 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -5.989 4.637 -4.666 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -4.957 2.501 -5.096 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.093 3.300 -4.931 1.00 15.00 C ATOM 0 H TRP A 258 -0.617 5.699 -2.371 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.174 3.166 -3.397 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -0.378 5.813 -4.683 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -0.809 4.413 -5.646 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -2.347 7.398 -4.145 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -4.928 7.256 -4.153 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -2.817 2.412 -5.136 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -6.867 5.252 -4.536 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.074 1.447 -5.300 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.072 2.852 -5.015 1.00 15.00 H new ATOM 457 N LEU A 259 1.817 4.196 -4.378 1.00 15.00 N ATOM 458 CA LEU A 259 3.031 3.730 -5.040 1.00 15.00 C ATOM 459 C LEU A 259 4.289 3.980 -4.223 1.00 15.00 C ATOM 460 O LEU A 259 4.307 4.820 -3.324 1.00 15.00 O ATOM 461 CB LEU A 259 3.164 4.342 -6.432 1.00 15.00 C ATOM 462 CG LEU A 259 2.352 3.626 -7.512 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.614 4.244 -8.878 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.686 2.138 -7.520 1.00 15.00 C ATOM 0 H LEU A 259 1.776 5.205 -4.234 1.00 15.00 H new ATOM 0 HA LEU A 259 2.930 2.649 -5.137 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.851 5.385 -6.389 1.00 15.00 H new ATOM 0 HB3 LEU A 259 4.215 4.336 -6.720 1.00 15.00 H new ATOM 0 HG LEU A 259 1.292 3.743 -7.286 1.00 15.00 H new ATOM 0 HD11 LEU A 259 2.027 3.721 -9.633 1.00 15.00 H new ATOM 0 HD12 LEU A 259 2.329 5.296 -8.862 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.674 4.159 -9.119 1.00 15.00 H new ATOM 0 HD21 LEU A 259 2.102 1.638 -8.293 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.748 2.005 -7.725 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.447 1.706 -6.548 1.00 15.00 H new ATOM 476 N ASP A 260 5.336 3.233 -4.580 1.00 15.00 N ATOM 477 CA ASP A 260 6.599 3.197 -3.840 1.00 15.00 C ATOM 478 C ASP A 260 7.248 4.575 -3.760 1.00 15.00 C ATOM 479 O ASP A 260 7.698 5.137 -4.763 1.00 15.00 O ATOM 480 CB ASP A 260 7.548 2.201 -4.524 1.00 15.00 C ATOM 481 CG ASP A 260 8.961 2.187 -3.955 1.00 15.00 C ATOM 482 OD1 ASP A 260 9.186 2.744 -2.861 1.00 15.00 O1- ATOM 483 OD2 ASP A 260 9.848 1.597 -4.611 1.00 15.00 O ATOM 0 H ASP A 260 5.330 2.629 -5.402 1.00 15.00 H new ATOM 0 HA ASP A 260 6.393 2.879 -2.818 1.00 15.00 H new ATOM 0 HB2 ASP A 260 7.126 1.200 -4.441 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.599 2.438 -5.587 1.00 15.00 H new ATOM 488 N PRO A 261 7.280 5.134 -2.544 1.00 15.00 N ATOM 489 CA PRO A 261 7.831 6.454 -2.277 1.00 15.00 C ATOM 490 C PRO A 261 9.354 6.467 -2.166 1.00 15.00 C ATOM 491 O PRO A 261 9.959 7.533 -2.089 1.00 15.00 O ATOM 492 CB PRO A 261 7.191 6.839 -0.950 1.00 15.00 C ATOM 493 CG PRO A 261 6.942 5.551 -0.251 1.00 15.00 C ATOM 494 CD PRO A 261 6.761 4.501 -1.316 1.00 15.00 C ATOM 0 HA PRO A 261 7.618 7.146 -3.092 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.850 7.483 -0.367 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.263 7.389 -1.105 1.00 15.00 H new ATOM 0 HG2 PRO A 261 7.778 5.298 0.402 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.055 5.619 0.379 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.310 3.591 -1.075 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.713 4.221 -1.425 1.00 15.00 H new ATOM 502 N ARG A 262 9.977 5.293 -2.123 1.00 15.00 N ATOM 503 CA ARG A 262 11.429 5.215 -2.003 1.00 15.00 C ATOM 504 C ARG A 262 12.080 5.635 -3.324 1.00 15.00 C ATOM 505 O ARG A 262 13.284 5.874 -3.401 1.00 15.00 O ATOM 506 CB ARG A 262 11.859 3.801 -1.557 1.00 15.00 C ATOM 507 CG ARG A 262 13.365 3.604 -1.374 1.00 15.00 C ATOM 508 CD ARG A 262 14.035 3.135 -2.660 1.00 15.00 C ATOM 509 NE ARG A 262 15.496 3.101 -2.552 1.00 15.00 N ATOM 510 CZ ARG A 262 16.308 3.901 -3.248 1.00 15.00 C ATOM 511 NH1 ARG A 262 15.798 4.863 -4.006 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 17.628 3.763 -3.160 1.00 15.00 N ATOM 0 H ARG A 262 9.504 4.390 -2.169 1.00 15.00 H new ATOM 0 HA ARG A 262 11.771 5.906 -1.233 1.00 15.00 H new ATOM 0 HB2 ARG A 262 11.362 3.568 -0.616 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.502 3.081 -2.293 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.817 4.541 -1.049 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.543 2.874 -0.584 1.00 15.00 H new ATOM 0 HD2 ARG A 262 13.670 2.140 -2.914 1.00 15.00 H new ATOM 0 HD3 ARG A 262 13.750 3.798 -3.477 1.00 15.00 H new ATOM 0 HE ARG A 262 15.916 2.429 -1.910 1.00 15.00 H new ATOM 0 HH11 ARG A 262 14.787 4.991 -4.057 1.00 15.00 H new ATOM 0 HH12 ARG A 262 16.417 5.475 -4.538 1.00 15.00 H new ATOM 0 HH21 ARG A 262 18.026 3.042 -2.558 1.00 15.00 H new ATOM 0 HH22 ARG A 262 18.242 4.378 -3.695 1.00 15.00 H new ATOM 526 N LEU A 263 11.262 5.750 -4.361 1.00 15.00 N ATOM 527 CA LEU A 263 11.727 6.257 -5.645 1.00 15.00 C ATOM 528 C LEU A 263 11.806 7.783 -5.621 1.00 15.00 C ATOM 529 O LEU A 263 12.416 8.396 -6.499 1.00 15.00 O ATOM 530 CB LEU A 263 10.793 5.802 -6.769 1.00 15.00 C ATOM 531 CG LEU A 263 10.620 4.288 -6.905 1.00 15.00 C ATOM 532 CD1 LEU A 263 9.599 3.966 -7.985 1.00 15.00 C ATOM 533 CD2 LEU A 263 11.952 3.622 -7.217 1.00 15.00 C ATOM 0 H LEU A 263 10.274 5.499 -4.339 1.00 15.00 H new ATOM 0 HA LEU A 263 12.724 5.856 -5.830 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.812 6.250 -6.607 1.00 15.00 H new ATOM 0 HB3 LEU A 263 11.171 6.194 -7.713 1.00 15.00 H new ATOM 0 HG LEU A 263 10.255 3.897 -5.955 1.00 15.00 H new ATOM 0 HD11 LEU A 263 9.487 2.885 -8.069 1.00 15.00 H new ATOM 0 HD12 LEU A 263 8.639 4.411 -7.722 1.00 15.00 H new ATOM 0 HD13 LEU A 263 9.938 4.371 -8.938 1.00 15.00 H new ATOM 0 HD21 LEU A 263 11.808 2.546 -7.310 1.00 15.00 H new ATOM 0 HD22 LEU A 263 12.346 4.017 -8.153 1.00 15.00 H new ATOM 0 HD23 LEU A 263 12.658 3.825 -6.412 1.00 15.00 H new ATOM 545 N ASP A 264 11.154 8.389 -4.631 1.00 15.00 N ATOM 546 CA ASP A 264 11.125 9.849 -4.496 1.00 15.00 C ATOM 547 C ASP A 264 12.486 10.477 -4.142 1.00 15.00 C ATOM 548 O ASP A 264 12.886 11.450 -4.778 1.00 15.00 O ATOM 549 CB ASP A 264 10.058 10.287 -3.485 1.00 15.00 C ATOM 550 CG ASP A 264 10.091 11.779 -3.207 1.00 15.00 C ATOM 551 OD1 ASP A 264 9.766 12.569 -4.116 1.00 15.00 O ATOM 552 OD2 ASP A 264 10.425 12.169 -2.066 1.00 15.00 O1- ATOM 0 H ASP A 264 10.636 7.892 -3.907 1.00 15.00 H new ATOM 0 HA ASP A 264 10.867 10.225 -5.486 1.00 15.00 H new ATOM 0 HB2 ASP A 264 9.072 10.014 -3.862 1.00 15.00 H new ATOM 0 HB3 ASP A 264 10.204 9.744 -2.551 1.00 15.00 H new ATOM 557 N PRO A 265 13.197 9.979 -3.111 1.00 15.00 N ATOM 558 CA PRO A 265 14.529 10.483 -2.757 1.00 15.00 C ATOM 559 C PRO A 265 15.547 10.240 -3.867 1.00 15.00 C ATOM 560 O PRO A 265 16.094 9.119 -3.948 1.00 15.00 O ATOM 561 CB PRO A 265 14.904 9.689 -1.500 1.00 15.00 C ATOM 562 CG PRO A 265 14.035 8.482 -1.537 1.00 15.00 C ATOM 563 CD PRO A 265 12.764 8.916 -2.206 1.00 15.00 C ATOM 564 OXT PRO A 265 15.799 11.170 -4.657 1.00 15.00 O ATOM 0 HA PRO A 265 14.525 11.562 -2.600 1.00 15.00 H new ATOM 0 HB2 PRO A 265 15.959 9.416 -1.505 1.00 15.00 H new ATOM 0 HB3 PRO A 265 14.730 10.274 -0.597 1.00 15.00 H new ATOM 0 HG2 PRO A 265 14.512 7.673 -2.090 1.00 15.00 H new ATOM 0 HG3 PRO A 265 13.840 8.109 -0.532 1.00 15.00 H new ATOM 0 HD2 PRO A 265 12.295 8.094 -2.748 1.00 15.00 H new ATOM 0 HD3 PRO A 265 12.034 9.278 -1.482 1.00 15.00 H new ATOM 573 N SER B 206 -6.490 10.761 -5.064 1.00 15.00 N ATOM 574 CA SER B 206 -7.400 9.648 -4.719 1.00 15.00 C ATOM 575 C SER B 206 -7.001 9.019 -3.387 1.00 15.00 C ATOM 576 O SER B 206 -5.866 8.570 -3.223 1.00 15.00 O ATOM 577 CB SER B 206 -7.378 8.595 -5.830 1.00 15.00 C ATOM 578 OG SER B 206 -6.048 8.258 -6.187 1.00 15.00 O ATOM 0 HA SER B 206 -8.412 10.042 -4.621 1.00 15.00 H new ATOM 0 HB2 SER B 206 -7.907 7.701 -5.499 1.00 15.00 H new ATOM 0 HB3 SER B 206 -7.908 8.973 -6.704 1.00 15.00 H new ATOM 0 HG SER B 206 -5.468 9.038 -6.061 1.00 15.00 H new ATOM 586 N PRO B 207 -7.920 8.994 -2.411 1.00 15.00 N ATOM 587 CA PRO B 207 -7.674 8.370 -1.110 1.00 15.00 C ATOM 588 C PRO B 207 -7.626 6.849 -1.222 1.00 15.00 C ATOM 589 O PRO B 207 -8.585 6.225 -1.680 1.00 15.00 O ATOM 590 CB PRO B 207 -8.873 8.805 -0.253 1.00 15.00 C ATOM 591 CG PRO B 207 -9.579 9.855 -1.048 1.00 15.00 C ATOM 592 CD PRO B 207 -9.268 9.567 -2.487 1.00 15.00 C ATOM 0 HA PRO B 207 -6.715 8.670 -0.687 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.532 7.962 -0.045 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.544 9.197 0.709 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -10.654 9.824 -0.868 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -9.238 10.851 -0.767 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -9.982 8.869 -2.925 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -9.291 10.471 -3.096 1.00 15.00 H new ATOM 600 N PRO B 208 -6.503 6.237 -0.823 1.00 15.00 N ATOM 601 CA PRO B 208 -6.323 4.787 -0.889 1.00 15.00 C ATOM 602 C PRO B 208 -7.217 4.056 0.113 1.00 15.00 C ATOM 603 O PRO B 208 -7.439 4.542 1.226 1.00 15.00 O ATOM 604 CB PRO B 208 -4.839 4.584 -0.539 1.00 15.00 C ATOM 605 CG PRO B 208 -4.223 5.939 -0.610 1.00 15.00 C ATOM 606 CD PRO B 208 -5.317 6.901 -0.270 1.00 15.00 C ATOM 0 HA PRO B 208 -6.593 4.386 -1.866 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.726 4.153 0.456 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.361 3.899 -1.239 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.392 6.028 0.090 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -3.824 6.136 -1.605 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.402 7.056 0.806 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.152 7.880 -0.721 1.00 15.00 H new ATOM 614 N PRO B 209 -7.726 2.873 -0.279 1.00 15.00 N ATOM 615 CA PRO B 209 -8.593 2.037 0.565 1.00 15.00 C ATOM 616 C PRO B 209 -8.034 1.828 1.971 1.00 15.00 C ATOM 617 O PRO B 209 -6.816 1.749 2.164 1.00 15.00 O ATOM 618 CB PRO B 209 -8.647 0.696 -0.190 1.00 15.00 C ATOM 619 CG PRO B 209 -7.625 0.797 -1.274 1.00 15.00 C ATOM 620 CD PRO B 209 -7.509 2.256 -1.588 1.00 15.00 C ATOM 0 HA PRO B 209 -9.567 2.502 0.717 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.428 -0.137 0.477 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.640 0.520 -0.604 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.668 0.389 -0.949 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.930 0.230 -2.154 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.531 2.507 -1.999 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.253 2.576 -2.317 1.00 15.00 H new ATOM 628 N PRO B 210 -8.935 1.731 2.965 1.00 15.00 N ATOM 629 CA PRO B 210 -8.568 1.525 4.370 1.00 15.00 C ATOM 630 C PRO B 210 -7.575 0.384 4.566 1.00 15.00 C ATOM 631 O PRO B 210 -7.764 -0.719 4.055 1.00 15.00 O ATOM 632 CB PRO B 210 -9.901 1.182 5.032 1.00 15.00 C ATOM 633 CG PRO B 210 -10.921 1.864 4.196 1.00 15.00 C ATOM 634 CD PRO B 210 -10.395 1.822 2.788 1.00 15.00 C ATOM 0 HA PRO B 210 -8.071 2.401 4.787 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -10.065 0.105 5.058 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -9.934 1.534 6.063 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -11.885 1.361 4.268 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -11.073 2.892 4.526 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.786 0.965 2.239 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.676 2.714 2.228 1.00 15.00 H new ATOM 642 N TYR B 211 -6.526 0.667 5.323 1.00 15.00 N ATOM 643 CA TYR B 211 -5.479 -0.305 5.615 1.00 15.00 C ATOM 644 C TYR B 211 -5.992 -1.442 6.515 1.00 15.00 C ATOM 645 O TYR B 211 -5.331 -2.472 6.669 1.00 15.00 O ATOM 646 CB TYR B 211 -4.283 0.430 6.252 1.00 15.00 C ATOM 647 CG TYR B 211 -3.448 -0.401 7.203 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.567 -1.369 6.736 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.557 -0.218 8.574 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.823 -2.133 7.613 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.814 -0.973 9.455 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.952 -1.930 8.972 1.00 15.00 C ATOM 653 OH TYR B 211 -1.218 -2.690 9.852 1.00 15.00 O ATOM 0 H TYR B 211 -6.375 1.579 5.754 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.158 -0.776 4.686 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.638 0.799 5.455 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.657 1.302 6.789 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.463 -1.526 5.673 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -4.236 0.529 8.957 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -1.144 -2.885 7.238 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.908 -0.814 10.519 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.984 -3.544 9.431 1.00 15.00 H new ATOM 663 N SER B 212 -7.180 -1.264 7.084 1.00 15.00 N ATOM 664 CA SER B 212 -7.730 -2.236 8.021 1.00 15.00 C ATOM 665 C SER B 212 -7.897 -3.612 7.371 1.00 15.00 C ATOM 666 O SER B 212 -7.545 -4.630 7.966 1.00 15.00 O ATOM 667 CB SER B 212 -9.063 -1.737 8.586 1.00 15.00 C ATOM 668 OG SER B 212 -9.951 -1.348 7.548 1.00 15.00 O ATOM 0 H SER B 212 -7.779 -0.457 6.913 1.00 15.00 H new ATOM 0 HA SER B 212 -7.022 -2.346 8.842 1.00 15.00 H new ATOM 0 HB2 SER B 212 -9.523 -2.523 9.185 1.00 15.00 H new ATOM 0 HB3 SER B 212 -8.885 -0.892 9.251 1.00 15.00 H new ATOM 0 HG SER B 212 -10.794 -1.036 7.938 1.00 15.00 H new ATOM 674 N ARG B 213 -8.459 -3.645 6.168 1.00 15.00 N ATOM 675 CA ARG B 213 -8.573 -4.887 5.419 1.00 15.00 C ATOM 676 C ARG B 213 -8.540 -4.613 3.920 1.00 15.00 C ATOM 677 O ARG B 213 -8.721 -3.479 3.486 1.00 15.00 O ATOM 678 CB ARG B 213 -9.832 -5.663 5.780 1.00 15.00 C ATOM 679 CG ARG B 213 -9.647 -7.158 5.584 1.00 15.00 C ATOM 680 CD ARG B 213 -8.936 -7.790 6.769 1.00 15.00 C ATOM 681 NE ARG B 213 -9.709 -7.666 8.003 1.00 15.00 N ATOM 682 CZ ARG B 213 -9.405 -8.283 9.141 1.00 15.00 C ATOM 683 NH1 ARG B 213 -8.322 -9.045 9.227 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -10.180 -8.124 10.206 1.00 15.00 N ATOM 0 H ARG B 213 -8.841 -2.827 5.693 1.00 15.00 H new ATOM 0 HA ARG B 213 -7.717 -5.504 5.692 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.098 -5.462 6.818 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -10.662 -5.316 5.165 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -10.619 -7.631 5.447 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -9.073 -7.339 4.675 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -8.752 -8.844 6.561 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -7.963 -7.317 6.902 1.00 15.00 H new ATOM 0 HE ARG B 213 -10.535 -7.068 7.991 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -7.715 -9.161 8.416 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -8.097 -9.514 10.104 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -11.007 -7.530 10.151 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -9.949 -8.596 11.080 1.00 15.00 H new ATOM 698 N TYR B 214 -8.336 -5.662 3.134 1.00 15.00 N ATOM 699 CA TYR B 214 -8.097 -5.514 1.706 1.00 15.00 C ATOM 700 C TYR B 214 -9.416 -5.547 0.945 1.00 15.00 C ATOM 701 O TYR B 214 -10.173 -6.516 1.044 1.00 15.00 O ATOM 702 CB TYR B 214 -7.184 -6.639 1.194 1.00 15.00 C ATOM 703 CG TYR B 214 -6.104 -7.056 2.172 1.00 15.00 C ATOM 704 CD1 TYR B 214 -5.581 -6.157 3.092 1.00 15.00 C ATOM 705 CD2 TYR B 214 -5.624 -8.358 2.187 1.00 15.00 C ATOM 706 CE1 TYR B 214 -4.619 -6.536 3.994 1.00 15.00 C ATOM 707 CE2 TYR B 214 -4.651 -8.748 3.089 1.00 15.00 C ATOM 708 CZ TYR B 214 -4.152 -7.832 3.991 1.00 15.00 C ATOM 709 OH TYR B 214 -3.185 -8.213 4.895 1.00 15.00 O ATOM 0 H TYR B 214 -8.331 -6.627 3.463 1.00 15.00 H new ATOM 0 HA TYR B 214 -7.608 -4.554 1.540 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -7.797 -7.508 0.954 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -6.713 -6.315 0.266 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -5.939 -5.138 3.098 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -6.016 -9.078 1.484 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.229 -5.821 4.704 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -4.284 -9.764 3.087 1.00 15.00 H new ATOM 0 HH TYR B 214 -2.967 -9.159 4.761 1.00 15.00 H new ATOM 719 N PRO B 215 -9.698 -4.482 0.180 1.00 15.00 N ATOM 720 CA PRO B 215 -10.939 -4.353 -0.591 1.00 15.00 C ATOM 721 C PRO B 215 -11.114 -5.472 -1.615 1.00 15.00 C ATOM 722 O PRO B 215 -10.386 -5.553 -2.611 1.00 15.00 O ATOM 723 CB PRO B 215 -10.795 -2.999 -1.294 1.00 15.00 C ATOM 724 CG PRO B 215 -9.334 -2.699 -1.258 1.00 15.00 C ATOM 725 CD PRO B 215 -8.832 -3.305 0.015 1.00 15.00 C ATOM 0 HA PRO B 215 -11.817 -4.420 0.051 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -11.163 -3.045 -2.319 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.369 -2.226 -0.783 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.825 -3.125 -2.123 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.154 -1.624 -1.279 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.781 -3.583 -0.057 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.923 -2.615 0.854 1.00 15.00 H new