USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=15 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= 0.637 F(o=-1.9,f=-0.53) USER MOD Set 1.2: B 211 TYR OH : rot -3:sc= -1.17! USER MOD Single : A 238 GLN :FLIP amide:sc= -2.72 F(o=-4!,f=-2.7) USER MOD Single : A 240 MET CE :methyl 155:sc= -0.36 (180deg=-1.2!) USER MOD Single : A 241 THR OG1 : rot 180:sc= 0 USER MOD Single : A 242 GLN : amide:sc= 0.00556 X(o=0.0056,f=0) USER MOD Single : A 247 TYR OH : rot -30:sc= -1.87 USER MOD Single : A 248 TYR OH : rot 70:sc= -1.9 USER MOD Single : A 250 ASN : amide:sc= 1.83 K(o=1.8,f=-7!) USER MOD Single : A 252 LYS NZ :NH3+ -145:sc= -1.78! (180deg=-4.36!) USER MOD Single : A 253 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 254 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0407) USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 THR OG1 : rot -170:sc= 0.882 USER MOD Single : A 257 SER OG : rot 180:sc=-0.00258 USER MOD Single : B 206 SER OG : rot 26:sc= 0.176 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 9.308 -1.015 -6.590 1.00 15.00 N ATOM 2 CA GLY A 230 10.711 -1.427 -6.361 1.00 15.00 C ATOM 3 C GLY A 230 10.923 -1.871 -4.933 1.00 15.00 C ATOM 4 O GLY A 230 10.036 -2.484 -4.343 1.00 15.00 O ATOM 0 HA2 GLY A 230 10.970 -2.240 -7.040 1.00 15.00 H new ATOM 0 HA3 GLY A 230 11.379 -0.596 -6.589 1.00 15.00 H new ATOM 10 N PRO A 231 12.095 -1.591 -4.351 1.00 15.00 N ATOM 11 CA PRO A 231 12.358 -1.878 -2.941 1.00 15.00 C ATOM 12 C PRO A 231 11.622 -0.898 -2.030 1.00 15.00 C ATOM 13 O PRO A 231 11.621 0.302 -2.282 1.00 15.00 O ATOM 14 CB PRO A 231 13.872 -1.687 -2.825 1.00 15.00 C ATOM 15 CG PRO A 231 14.215 -0.710 -3.894 1.00 15.00 C ATOM 16 CD PRO A 231 13.256 -0.974 -5.021 1.00 15.00 C ATOM 0 HA PRO A 231 12.021 -2.870 -2.641 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.149 -1.310 -1.841 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.402 -2.629 -2.966 1.00 15.00 H new ATOM 0 HG2 PRO A 231 14.119 0.314 -3.532 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.247 -0.837 -4.222 1.00 15.00 H new ATOM 0 HD2 PRO A 231 12.979 -0.054 -5.536 1.00 15.00 H new ATOM 0 HD3 PRO A 231 13.688 -1.640 -5.768 1.00 15.00 H new ATOM 24 N LEU A 232 11.000 -1.402 -0.971 1.00 15.00 N ATOM 25 CA LEU A 232 10.283 -0.538 -0.042 1.00 15.00 C ATOM 26 C LEU A 232 10.964 -0.481 1.306 1.00 15.00 C ATOM 27 O LEU A 232 11.796 -1.328 1.615 1.00 15.00 O ATOM 28 CB LEU A 232 8.801 -0.886 0.151 1.00 15.00 C ATOM 29 CG LEU A 232 7.922 -0.589 -1.047 1.00 15.00 C ATOM 30 CD1 LEU A 232 8.292 0.744 -1.667 1.00 15.00 C ATOM 31 CD2 LEU A 232 7.991 -1.704 -2.071 1.00 15.00 C ATOM 0 H LEU A 232 10.977 -2.394 -0.736 1.00 15.00 H new ATOM 0 HA LEU A 232 10.312 0.442 -0.518 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.719 -1.946 0.392 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.421 -0.334 1.010 1.00 15.00 H new ATOM 0 HG LEU A 232 6.891 -0.527 -0.698 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.649 0.937 -2.525 1.00 15.00 H new ATOM 0 HD12 LEU A 232 8.162 1.537 -0.930 1.00 15.00 H new ATOM 0 HD13 LEU A 232 9.332 0.718 -1.992 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.349 -1.460 -2.918 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.019 -1.819 -2.415 1.00 15.00 H new ATOM 0 HD23 LEU A 232 7.654 -2.636 -1.617 1.00 15.00 H new ATOM 43 N PRO A 233 10.652 0.551 2.120 1.00 15.00 N ATOM 44 CA PRO A 233 11.170 0.666 3.496 1.00 15.00 C ATOM 45 C PRO A 233 10.765 -0.535 4.361 1.00 15.00 C ATOM 46 O PRO A 233 11.185 -0.657 5.511 1.00 15.00 O ATOM 47 CB PRO A 233 10.503 1.952 4.000 1.00 15.00 C ATOM 48 CG PRO A 233 10.284 2.732 2.756 1.00 15.00 C ATOM 49 CD PRO A 233 9.776 1.704 1.798 1.00 15.00 C ATOM 0 HA PRO A 233 12.259 0.689 3.538 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.565 1.744 4.515 1.00 15.00 H new ATOM 0 HB3 PRO A 233 11.141 2.487 4.704 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.563 3.535 2.905 1.00 15.00 H new ATOM 0 HG3 PRO A 233 11.206 3.193 2.401 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.722 1.477 1.959 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.879 2.022 0.761 1.00 15.00 H new ATOM 57 N ASP A 234 9.870 -1.361 3.805 1.00 15.00 N ATOM 58 CA ASP A 234 9.488 -2.661 4.378 1.00 15.00 C ATOM 59 C ASP A 234 8.471 -2.504 5.493 1.00 15.00 C ATOM 60 O ASP A 234 8.142 -3.460 6.196 1.00 15.00 O ATOM 61 CB ASP A 234 10.708 -3.449 4.873 1.00 15.00 C ATOM 62 CG ASP A 234 11.633 -3.874 3.747 1.00 15.00 C ATOM 63 OD1 ASP A 234 11.270 -4.796 2.983 1.00 15.00 O ATOM 64 OD2 ASP A 234 12.730 -3.296 3.623 1.00 15.00 O1- ATOM 0 H ASP A 234 9.384 -1.144 2.935 1.00 15.00 H new ATOM 0 HA ASP A 234 9.025 -3.232 3.573 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.265 -2.838 5.583 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.369 -4.334 5.411 1.00 15.00 H new ATOM 69 N GLY A 235 7.951 -1.298 5.632 1.00 15.00 N ATOM 70 CA GLY A 235 6.851 -1.076 6.539 1.00 15.00 C ATOM 71 C GLY A 235 5.523 -1.302 5.849 1.00 15.00 C ATOM 72 O GLY A 235 4.491 -1.456 6.497 1.00 15.00 O ATOM 0 H GLY A 235 8.272 -0.468 5.132 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.939 -1.747 7.394 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.895 -0.058 6.927 1.00 15.00 H new ATOM 76 N TRP A 236 5.566 -1.352 4.522 1.00 15.00 N ATOM 77 CA TRP A 236 4.365 -1.478 3.707 1.00 15.00 C ATOM 78 C TRP A 236 4.526 -2.423 2.533 1.00 15.00 C ATOM 79 O TRP A 236 5.609 -2.565 1.961 1.00 15.00 O ATOM 80 CB TRP A 236 3.848 -0.117 3.228 1.00 15.00 C ATOM 81 CG TRP A 236 4.862 0.973 3.026 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.203 0.871 2.780 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.570 2.373 3.080 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.752 2.124 2.691 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.770 3.060 2.868 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.398 3.107 3.288 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.838 4.453 2.866 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.464 4.485 3.283 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.678 5.147 3.074 1.00 15.00 C ATOM 0 H TRP A 236 6.431 -1.306 3.984 1.00 15.00 H new ATOM 0 HA TRP A 236 3.620 -1.919 4.370 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.323 -0.268 2.285 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.111 0.237 3.949 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.747 -0.056 2.672 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.737 2.326 2.520 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.456 2.603 3.450 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.775 4.966 2.706 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.565 5.061 3.443 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.700 6.227 3.077 1.00 15.00 H new ATOM 100 N GLU A 237 3.404 -3.033 2.172 1.00 15.00 N ATOM 101 CA GLU A 237 3.347 -4.048 1.134 1.00 15.00 C ATOM 102 C GLU A 237 2.335 -3.583 0.080 1.00 15.00 C ATOM 103 O GLU A 237 1.259 -3.098 0.440 1.00 15.00 O ATOM 104 CB GLU A 237 2.888 -5.361 1.781 1.00 15.00 C ATOM 105 CG GLU A 237 3.423 -6.628 1.135 1.00 15.00 C ATOM 106 CD GLU A 237 3.196 -6.711 -0.361 1.00 15.00 C ATOM 107 OE1 GLU A 237 4.036 -6.186 -1.121 1.00 15.00 O1- ATOM 108 OE2 GLU A 237 2.193 -7.325 -0.783 1.00 15.00 O ATOM 0 H GLU A 237 2.499 -2.833 2.598 1.00 15.00 H new ATOM 0 HA GLU A 237 4.317 -4.202 0.661 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.187 -5.354 2.829 1.00 15.00 H new ATOM 0 HB3 GLU A 237 1.799 -5.395 1.760 1.00 15.00 H new ATOM 0 HG2 GLU A 237 4.493 -6.698 1.332 1.00 15.00 H new ATOM 0 HG3 GLU A 237 2.954 -7.490 1.610 1.00 15.00 H new ATOM 115 N GLN A 238 2.657 -3.727 -1.202 1.00 15.00 N ATOM 116 CA GLN A 238 1.797 -3.189 -2.252 1.00 15.00 C ATOM 117 C GLN A 238 0.840 -4.256 -2.792 1.00 15.00 C ATOM 118 O GLN A 238 1.251 -5.140 -3.541 1.00 15.00 O ATOM 119 CB GLN A 238 2.625 -2.594 -3.393 1.00 15.00 C ATOM 120 CG GLN A 238 1.903 -1.485 -4.136 1.00 15.00 C ATOM 121 CD GLN A 238 2.758 -0.860 -5.216 1.00 15.00 C ATOM 122 OE1 GLN A 238 2.574 0.433 -5.435 1.00 15.00 O flip ATOM 123 NE2 GLN A 238 3.585 -1.523 -5.835 1.00 15.00 N flip ATOM 0 H GLN A 238 3.494 -4.204 -1.536 1.00 15.00 H new ATOM 0 HA GLN A 238 1.202 -2.392 -1.806 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.560 -2.205 -2.991 1.00 15.00 H new ATOM 0 HB3 GLN A 238 2.885 -3.385 -4.096 1.00 15.00 H new ATOM 0 HG2 GLN A 238 0.993 -1.884 -4.583 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.599 -0.715 -3.427 1.00 15.00 H new ATOM 0 HE21 GLN A 238 3.695 -2.517 -5.635 1.00 15.00 H new ATOM 0 HE22 GLN A 238 4.163 -1.080 -6.549 1.00 15.00 H new ATOM 132 N ALA A 239 -0.431 -4.184 -2.396 1.00 15.00 N ATOM 133 CA ALA A 239 -1.434 -5.127 -2.866 1.00 15.00 C ATOM 134 C ALA A 239 -2.240 -4.523 -4.010 1.00 15.00 C ATOM 135 O ALA A 239 -2.403 -3.304 -4.089 1.00 15.00 O ATOM 136 CB ALA A 239 -2.351 -5.542 -1.723 1.00 15.00 C ATOM 0 H ALA A 239 -0.786 -3.479 -1.750 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.925 -6.016 -3.238 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.096 -6.248 -2.092 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.762 -6.014 -0.937 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.853 -4.662 -1.321 1.00 15.00 H new ATOM 142 N MET A 240 -2.720 -5.366 -4.910 1.00 15.00 N ATOM 143 CA MET A 240 -3.498 -4.902 -6.053 1.00 15.00 C ATOM 144 C MET A 240 -4.993 -5.025 -5.782 1.00 15.00 C ATOM 145 O MET A 240 -5.471 -6.079 -5.368 1.00 15.00 O ATOM 146 CB MET A 240 -3.143 -5.707 -7.306 1.00 15.00 C ATOM 147 CG MET A 240 -1.718 -5.504 -7.793 1.00 15.00 C ATOM 148 SD MET A 240 -1.397 -6.335 -9.363 1.00 15.00 S ATOM 149 CE MET A 240 -2.659 -5.599 -10.402 1.00 15.00 C ATOM 0 H MET A 240 -2.586 -6.376 -4.873 1.00 15.00 H new ATOM 0 HA MET A 240 -3.253 -3.852 -6.215 1.00 15.00 H new ATOM 0 HB2 MET A 240 -3.297 -6.766 -7.100 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.831 -5.435 -8.106 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.524 -4.437 -7.904 1.00 15.00 H new ATOM 0 HG3 MET A 240 -1.024 -5.877 -7.040 1.00 15.00 H new ATOM 0 HE1 MET A 240 -2.344 -5.644 -11.444 1.00 15.00 H new ATOM 0 HE2 MET A 240 -3.594 -6.146 -10.282 1.00 15.00 H new ATOM 0 HE3 MET A 240 -2.808 -4.559 -10.112 1.00 15.00 H new ATOM 159 N THR A 241 -5.731 -3.948 -6.018 1.00 15.00 N ATOM 160 CA THR A 241 -7.180 -4.010 -5.952 1.00 15.00 C ATOM 161 C THR A 241 -7.756 -4.081 -7.364 1.00 15.00 C ATOM 162 O THR A 241 -7.205 -3.487 -8.301 1.00 15.00 O ATOM 163 CB THR A 241 -7.796 -2.813 -5.181 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.222 -2.937 -5.129 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.433 -1.483 -5.817 1.00 15.00 C ATOM 0 H THR A 241 -5.352 -3.031 -6.254 1.00 15.00 H new ATOM 0 HA THR A 241 -7.442 -4.911 -5.397 1.00 15.00 H new ATOM 0 HB THR A 241 -7.384 -2.833 -4.172 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.599 -2.177 -4.639 1.00 15.00 H new ATOM 0 HG21 THR A 241 -7.884 -0.671 -5.246 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.349 -1.365 -5.821 1.00 15.00 H new ATOM 0 HG23 THR A 241 -7.804 -1.456 -6.841 1.00 15.00 H new ATOM 173 N GLN A 242 -8.868 -4.802 -7.495 1.00 15.00 N ATOM 174 CA GLN A 242 -9.509 -5.059 -8.785 1.00 15.00 C ATOM 175 C GLN A 242 -9.928 -3.765 -9.479 1.00 15.00 C ATOM 176 O GLN A 242 -10.158 -3.735 -10.690 1.00 15.00 O ATOM 177 CB GLN A 242 -10.732 -5.943 -8.579 1.00 15.00 C ATOM 178 CG GLN A 242 -11.478 -6.263 -9.857 1.00 15.00 C ATOM 179 CD GLN A 242 -10.764 -7.295 -10.713 1.00 15.00 C ATOM 180 OE1 GLN A 242 -10.981 -8.499 -10.569 1.00 15.00 O ATOM 181 NE2 GLN A 242 -9.911 -6.832 -11.616 1.00 15.00 N ATOM 0 H GLN A 242 -9.353 -5.227 -6.705 1.00 15.00 H new ATOM 0 HA GLN A 242 -8.783 -5.562 -9.424 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -10.420 -6.875 -8.109 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -11.413 -5.449 -7.886 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -12.474 -6.630 -9.609 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -11.610 -5.348 -10.434 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -9.758 -5.827 -11.705 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -9.408 -7.480 -12.222 1.00 15.00 H new ATOM 190 N ASP A 243 -10.049 -2.708 -8.695 1.00 15.00 N ATOM 191 CA ASP A 243 -10.342 -1.372 -9.218 1.00 15.00 C ATOM 192 C ASP A 243 -9.251 -0.923 -10.195 1.00 15.00 C ATOM 193 O ASP A 243 -9.445 0.003 -10.983 1.00 15.00 O ATOM 194 CB ASP A 243 -10.459 -0.372 -8.061 1.00 15.00 C ATOM 195 CG ASP A 243 -10.990 0.983 -8.491 1.00 15.00 C ATOM 196 OD1 ASP A 243 -10.185 1.869 -8.845 1.00 15.00 O ATOM 197 OD2 ASP A 243 -12.224 1.179 -8.454 1.00 15.00 O1- ATOM 0 H ASP A 243 -9.949 -2.744 -7.681 1.00 15.00 H new ATOM 0 HA ASP A 243 -11.290 -1.409 -9.755 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.116 -0.786 -7.297 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.479 -0.242 -7.602 1.00 15.00 H new ATOM 202 N GLY A 244 -8.112 -1.602 -10.150 1.00 15.00 N ATOM 203 CA GLY A 244 -7.040 -1.323 -11.082 1.00 15.00 C ATOM 204 C GLY A 244 -5.984 -0.404 -10.508 1.00 15.00 C ATOM 205 O GLY A 244 -5.416 0.417 -11.228 1.00 15.00 O ATOM 0 H GLY A 244 -7.912 -2.345 -9.480 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -6.573 -2.261 -11.382 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -7.457 -0.872 -11.982 1.00 15.00 H new ATOM 209 N GLU A 245 -5.715 -0.537 -9.216 1.00 15.00 N ATOM 210 CA GLU A 245 -4.716 0.294 -8.558 1.00 15.00 C ATOM 211 C GLU A 245 -4.012 -0.491 -7.454 1.00 15.00 C ATOM 212 O GLU A 245 -4.594 -1.391 -6.846 1.00 15.00 O ATOM 213 CB GLU A 245 -5.345 1.571 -7.987 1.00 15.00 C ATOM 214 CG GLU A 245 -5.822 2.555 -9.046 1.00 15.00 C ATOM 215 CD GLU A 245 -5.997 3.962 -8.506 1.00 15.00 C ATOM 216 OE1 GLU A 245 -7.078 4.274 -7.964 1.00 15.00 O ATOM 217 OE2 GLU A 245 -5.050 4.769 -8.627 1.00 15.00 O1- ATOM 0 H GLU A 245 -6.174 -1.211 -8.604 1.00 15.00 H new ATOM 0 HA GLU A 245 -3.979 0.587 -9.306 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.189 1.296 -7.355 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -4.616 2.068 -7.347 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -5.106 2.573 -9.868 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -6.770 2.208 -9.457 1.00 15.00 H new ATOM 224 N ILE A 246 -2.759 -0.147 -7.204 1.00 15.00 N ATOM 225 CA ILE A 246 -1.952 -0.841 -6.209 1.00 15.00 C ATOM 226 C ILE A 246 -1.774 0.029 -4.961 1.00 15.00 C ATOM 227 O ILE A 246 -1.381 1.188 -5.061 1.00 15.00 O ATOM 228 CB ILE A 246 -0.577 -1.220 -6.804 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.181 0.042 -7.250 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.759 -2.186 -7.967 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.278 -0.212 -8.268 1.00 15.00 C ATOM 0 H ILE A 246 -2.274 0.614 -7.679 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.469 -1.756 -5.919 1.00 15.00 H new ATOM 0 HB ILE A 246 0.016 -1.716 -6.036 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.533 0.750 -7.672 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.620 0.517 -6.372 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.216 -2.447 -8.379 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.258 -3.089 -7.615 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.366 -1.714 -8.740 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.760 0.731 -8.526 1.00 15.00 H new ATOM 0 HD12 ILE A 246 2.016 -0.893 -7.845 1.00 15.00 H new ATOM 0 HD13 ILE A 246 0.846 -0.657 -9.165 1.00 15.00 H new ATOM 243 N TYR A 247 -2.070 -0.520 -3.788 1.00 15.00 N ATOM 244 CA TYR A 247 -2.047 0.271 -2.563 1.00 15.00 C ATOM 245 C TYR A 247 -1.083 -0.332 -1.526 1.00 15.00 C ATOM 246 O TYR A 247 -1.040 -1.551 -1.349 1.00 15.00 O ATOM 247 CB TYR A 247 -3.462 0.386 -1.963 1.00 15.00 C ATOM 248 CG TYR A 247 -4.133 -0.943 -1.655 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.641 -1.742 -2.671 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.255 -1.396 -0.345 1.00 15.00 C ATOM 251 CE1 TYR A 247 -5.246 -2.953 -2.395 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.859 -2.609 -0.060 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.351 -3.381 -1.089 1.00 15.00 C ATOM 254 OH TYR A 247 -5.949 -4.590 -0.813 1.00 15.00 O ATOM 0 H TYR A 247 -2.326 -1.499 -3.659 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.690 1.268 -2.822 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.406 0.970 -1.045 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -4.092 0.943 -2.657 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.562 -1.411 -3.696 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.872 -0.791 0.464 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.635 -3.561 -3.198 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.944 -2.947 0.962 1.00 15.00 H new ATOM 0 HH TYR A 247 -6.629 -4.781 -1.492 1.00 15.00 H new ATOM 264 N TYR A 248 -0.329 0.523 -0.832 1.00 15.00 N ATOM 265 CA TYR A 248 0.580 0.086 0.216 1.00 15.00 C ATOM 266 C TYR A 248 -0.109 0.062 1.566 1.00 15.00 C ATOM 267 O TYR A 248 -0.570 1.093 2.057 1.00 15.00 O ATOM 268 CB TYR A 248 1.799 1.007 0.296 1.00 15.00 C ATOM 269 CG TYR A 248 2.858 0.722 -0.740 1.00 15.00 C ATOM 270 CD1 TYR A 248 3.828 -0.239 -0.501 1.00 15.00 C ATOM 271 CD2 TYR A 248 2.905 1.416 -1.945 1.00 15.00 C ATOM 272 CE1 TYR A 248 4.808 -0.506 -1.429 1.00 15.00 C ATOM 273 CE2 TYR A 248 3.889 1.153 -2.874 1.00 15.00 C ATOM 274 CZ TYR A 248 4.834 0.193 -2.613 1.00 15.00 C ATOM 275 OH TYR A 248 5.809 -0.075 -3.544 1.00 15.00 O ATOM 0 H TYR A 248 -0.335 1.532 -0.984 1.00 15.00 H new ATOM 0 HA TYR A 248 0.902 -0.924 -0.037 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.468 2.040 0.186 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.243 0.918 1.287 1.00 15.00 H new ATOM 0 HD1 TYR A 248 3.814 -0.787 0.429 1.00 15.00 H new ATOM 0 HD2 TYR A 248 2.161 2.170 -2.155 1.00 15.00 H new ATOM 0 HE1 TYR A 248 5.554 -1.261 -1.229 1.00 15.00 H new ATOM 0 HE2 TYR A 248 3.916 1.701 -3.804 1.00 15.00 H new ATOM 0 HH TYR A 248 5.651 -0.958 -3.939 1.00 15.00 H new ATOM 285 N ILE A 249 -0.181 -1.117 2.156 1.00 15.00 N ATOM 286 CA ILE A 249 -0.652 -1.249 3.517 1.00 15.00 C ATOM 287 C ILE A 249 0.530 -1.131 4.469 1.00 15.00 C ATOM 288 O ILE A 249 1.355 -2.044 4.577 1.00 15.00 O ATOM 289 CB ILE A 249 -1.395 -2.588 3.741 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.581 -3.769 3.195 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.768 -2.540 3.087 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.215 -5.120 3.450 1.00 15.00 C ATOM 0 H ILE A 249 0.082 -1.996 1.711 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.366 -0.449 3.713 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.520 -2.735 4.814 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.445 -3.639 2.121 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.411 -3.753 3.646 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.282 -3.487 3.251 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.351 -1.730 3.525 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.655 -2.369 2.016 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -0.581 -5.904 3.035 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.326 -5.273 4.523 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.196 -5.157 2.975 1.00 15.00 H new ATOM 304 N ASN A 250 0.637 0.004 5.142 1.00 15.00 N ATOM 305 CA ASN A 250 1.776 0.248 6.009 1.00 15.00 C ATOM 306 C ASN A 250 1.463 -0.261 7.425 1.00 15.00 C ATOM 307 O ASN A 250 0.534 0.239 8.061 1.00 15.00 O ATOM 308 CB ASN A 250 2.118 1.740 6.058 1.00 15.00 C ATOM 309 CG ASN A 250 3.319 2.032 6.937 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.192 2.196 8.148 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.492 2.111 6.332 1.00 15.00 N ATOM 0 H ASN A 250 -0.044 0.763 5.105 1.00 15.00 H new ATOM 0 HA ASN A 250 2.637 -0.287 5.608 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.316 2.097 5.047 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.256 2.295 6.429 1.00 15.00 H new ATOM 0 HD21 ASN A 250 5.332 2.314 6.873 1.00 15.00 H new ATOM 0 HD22 ASN A 250 4.557 1.969 5.324 1.00 15.00 H new ATOM 318 N HIS A 251 2.235 -1.237 7.928 1.00 15.00 N ATOM 319 CA HIS A 251 1.901 -1.907 9.174 1.00 15.00 C ATOM 320 C HIS A 251 2.441 -1.131 10.370 1.00 15.00 C ATOM 321 O HIS A 251 2.105 -1.419 11.517 1.00 15.00 O ATOM 322 CB HIS A 251 2.474 -3.336 9.172 1.00 15.00 C ATOM 323 CG HIS A 251 1.933 -4.221 8.082 1.00 15.00 C ATOM 324 ND1 HIS A 251 0.801 -4.963 8.027 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 2.585 -4.438 6.878 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 0.789 -5.604 6.812 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 1.873 -5.270 6.142 1.00 15.00 N flip ATOM 0 H HIS A 251 3.091 -1.572 7.485 1.00 15.00 H new ATOM 0 HA HIS A 251 0.815 -1.954 9.258 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.558 -3.280 9.073 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.266 -3.799 10.136 1.00 15.00 H new ATOM 0 HD2 HIS A 251 3.527 -3.996 6.588 1.00 15.00 H new ATOM 0 HE1 HIS A 251 0.016 -6.273 6.463 1.00 15.00 H new ATOM 0 HE2 HIS A 251 2.121 -5.600 5.209 1.00 15.00 H new ATOM 336 N LYS A 252 3.280 -0.139 10.094 1.00 15.00 N ATOM 337 CA LYS A 252 3.927 0.627 11.154 1.00 15.00 C ATOM 338 C LYS A 252 3.062 1.795 11.623 1.00 15.00 C ATOM 339 O LYS A 252 3.067 2.142 12.804 1.00 15.00 O ATOM 340 CB LYS A 252 5.283 1.158 10.688 1.00 15.00 C ATOM 341 CG LYS A 252 6.277 0.070 10.315 1.00 15.00 C ATOM 342 CD LYS A 252 7.623 0.648 9.888 1.00 15.00 C ATOM 343 CE LYS A 252 8.424 1.200 11.062 1.00 15.00 C ATOM 344 NZ LYS A 252 7.877 2.482 11.589 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.528 0.153 9.149 1.00 15.00 H new ATOM 0 HA LYS A 252 4.070 -0.054 11.993 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.131 1.808 9.826 1.00 15.00 H new ATOM 0 HB3 LYS A 252 5.712 1.773 11.479 1.00 15.00 H new ATOM 0 HG2 LYS A 252 6.422 -0.596 11.166 1.00 15.00 H new ATOM 0 HG3 LYS A 252 5.868 -0.533 9.504 1.00 15.00 H new ATOM 0 HD2 LYS A 252 8.205 -0.127 9.389 1.00 15.00 H new ATOM 0 HD3 LYS A 252 7.458 1.442 9.160 1.00 15.00 H new ATOM 0 HE2 LYS A 252 8.439 0.461 11.863 1.00 15.00 H new ATOM 0 HE3 LYS A 252 9.457 1.353 10.750 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 8.660 3.089 11.906 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 7.344 2.967 10.839 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 7.245 2.286 12.391 1.00 15.00 H new ATOM 358 N ASN A 253 2.358 2.427 10.692 1.00 15.00 N ATOM 359 CA ASN A 253 1.560 3.607 11.011 1.00 15.00 C ATOM 360 C ASN A 253 0.083 3.370 10.752 1.00 15.00 C ATOM 361 O ASN A 253 -0.731 4.270 10.957 1.00 15.00 O ATOM 362 CB ASN A 253 2.031 4.816 10.194 1.00 15.00 C ATOM 363 CG ASN A 253 3.421 5.284 10.577 1.00 15.00 C ATOM 364 OD1 ASN A 253 3.853 5.131 11.721 1.00 15.00 O ATOM 365 ND2 ASN A 253 4.133 5.866 9.625 1.00 15.00 N ATOM 0 H ASN A 253 2.323 2.144 9.713 1.00 15.00 H new ATOM 0 HA ASN A 253 1.697 3.810 12.073 1.00 15.00 H new ATOM 0 HB2 ASN A 253 2.019 4.559 9.135 1.00 15.00 H new ATOM 0 HB3 ASN A 253 1.327 5.637 10.331 1.00 15.00 H new ATOM 0 HD21 ASN A 253 5.073 6.206 9.827 1.00 15.00 H new ATOM 0 HD22 ASN A 253 3.741 5.975 8.690 1.00 15.00 H new ATOM 372 N LYS A 254 -0.263 2.162 10.302 1.00 15.00 N ATOM 373 CA LYS A 254 -1.658 1.818 10.017 1.00 15.00 C ATOM 374 C LYS A 254 -2.223 2.782 8.963 1.00 15.00 C ATOM 375 O LYS A 254 -3.319 3.325 9.107 1.00 15.00 O ATOM 376 CB LYS A 254 -2.473 1.871 11.325 1.00 15.00 C ATOM 377 CG LYS A 254 -3.908 1.373 11.213 1.00 15.00 C ATOM 378 CD LYS A 254 -4.658 1.527 12.528 1.00 15.00 C ATOM 379 CE LYS A 254 -4.838 2.990 12.911 1.00 15.00 C ATOM 380 NZ LYS A 254 -5.796 3.689 12.014 1.00 15.00 N1+ ATOM 0 H LYS A 254 0.401 1.408 10.127 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.721 0.807 9.615 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.957 1.278 12.080 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -2.489 2.900 11.683 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -4.426 1.928 10.431 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.908 0.325 10.914 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -5.635 1.050 12.447 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -4.115 1.009 13.318 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -5.192 3.054 13.940 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -3.873 3.495 12.874 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -5.992 4.639 12.389 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -5.384 3.770 11.062 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -6.682 3.147 11.963 1.00 15.00 H new ATOM 394 N THR A 255 -1.473 2.970 7.884 1.00 15.00 N ATOM 395 CA THR A 255 -1.818 3.968 6.879 1.00 15.00 C ATOM 396 C THR A 255 -1.656 3.403 5.460 1.00 15.00 C ATOM 397 O THR A 255 -0.838 2.505 5.235 1.00 15.00 O ATOM 398 CB THR A 255 -0.954 5.242 7.051 1.00 15.00 C ATOM 399 OG1 THR A 255 -1.425 6.294 6.200 1.00 15.00 O ATOM 400 CG2 THR A 255 0.511 4.965 6.744 1.00 15.00 C ATOM 0 H THR A 255 -0.622 2.445 7.682 1.00 15.00 H new ATOM 0 HA THR A 255 -2.865 4.236 7.023 1.00 15.00 H new ATOM 0 HB THR A 255 -1.041 5.552 8.092 1.00 15.00 H new ATOM 0 HG1 THR A 255 -0.867 7.090 6.325 1.00 15.00 H new ATOM 0 HG21 THR A 255 1.089 5.880 6.874 1.00 15.00 H new ATOM 0 HG22 THR A 255 0.886 4.199 7.422 1.00 15.00 H new ATOM 0 HG23 THR A 255 0.608 4.618 5.715 1.00 15.00 H new ATOM 408 N THR A 256 -2.458 3.898 4.515 1.00 15.00 N ATOM 409 CA THR A 256 -2.390 3.440 3.134 1.00 15.00 C ATOM 410 C THR A 256 -1.786 4.524 2.235 1.00 15.00 C ATOM 411 O THR A 256 -2.045 5.713 2.428 1.00 15.00 O ATOM 412 CB THR A 256 -3.791 3.076 2.601 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.604 2.557 3.664 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.688 2.031 1.499 1.00 15.00 C ATOM 0 H THR A 256 -3.161 4.617 4.685 1.00 15.00 H new ATOM 0 HA THR A 256 -1.757 2.553 3.116 1.00 15.00 H new ATOM 0 HB THR A 256 -4.247 3.980 2.198 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.432 2.187 3.292 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.686 1.786 1.135 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.089 2.426 0.678 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.215 1.132 1.893 1.00 15.00 H new ATOM 422 N SER A 257 -0.970 4.113 1.272 1.00 15.00 N ATOM 423 CA SER A 257 -0.386 5.034 0.296 1.00 15.00 C ATOM 424 C SER A 257 -0.178 4.313 -1.032 1.00 15.00 C ATOM 425 O SER A 257 0.344 3.213 -1.057 1.00 15.00 O ATOM 426 CB SER A 257 0.939 5.590 0.823 1.00 15.00 C ATOM 427 OG SER A 257 0.735 6.297 2.034 1.00 15.00 O ATOM 0 H SER A 257 -0.694 3.140 1.143 1.00 15.00 H new ATOM 0 HA SER A 257 -1.068 5.869 0.137 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.643 4.774 0.986 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.384 6.251 0.080 1.00 15.00 H new ATOM 0 HG SER A 257 1.592 6.644 2.358 1.00 15.00 H new ATOM 433 N TRP A 258 -0.567 4.946 -2.129 1.00 15.00 N ATOM 434 CA TRP A 258 -0.628 4.273 -3.432 1.00 15.00 C ATOM 435 C TRP A 258 0.729 3.773 -3.951 1.00 15.00 C ATOM 436 O TRP A 258 0.980 2.568 -4.001 1.00 15.00 O ATOM 437 CB TRP A 258 -1.243 5.203 -4.480 1.00 15.00 C ATOM 438 CG TRP A 258 -2.725 5.366 -4.351 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.403 6.510 -4.051 1.00 15.00 C ATOM 440 CD2 TRP A 258 -3.715 4.349 -4.527 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.751 6.264 -4.038 1.00 15.00 N ATOM 442 CE2 TRP A 258 -4.969 4.946 -4.326 1.00 15.00 C ATOM 443 CE3 TRP A 258 -3.660 2.993 -4.838 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.160 4.232 -4.429 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -4.838 2.284 -4.940 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.073 2.904 -4.738 1.00 15.00 C ATOM 0 H TRP A 258 -0.847 5.927 -2.150 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.250 3.392 -3.272 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -0.772 6.183 -4.403 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.015 4.816 -5.473 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -2.946 7.468 -3.853 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.476 6.955 -3.844 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -2.710 2.504 -4.997 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.116 4.710 -4.271 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -4.805 1.232 -5.180 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -6.978 2.322 -4.828 1.00 15.00 H new ATOM 457 N LEU A 259 1.598 4.697 -4.332 1.00 15.00 N ATOM 458 CA LEU A 259 2.768 4.360 -5.139 1.00 15.00 C ATOM 459 C LEU A 259 4.083 4.394 -4.374 1.00 15.00 C ATOM 460 O LEU A 259 4.197 5.015 -3.315 1.00 15.00 O ATOM 461 CB LEU A 259 2.839 5.226 -6.390 1.00 15.00 C ATOM 462 CG LEU A 259 1.892 4.779 -7.505 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.175 5.546 -8.785 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.015 3.275 -7.734 1.00 15.00 C ATOM 0 H LEU A 259 1.518 5.686 -4.097 1.00 15.00 H new ATOM 0 HA LEU A 259 2.629 3.320 -5.435 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.607 6.257 -6.121 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.861 5.218 -6.769 1.00 15.00 H new ATOM 0 HG LEU A 259 0.868 4.996 -7.200 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.492 5.214 -9.567 1.00 15.00 H new ATOM 0 HD12 LEU A 259 2.035 6.612 -8.609 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.202 5.362 -9.100 1.00 15.00 H new ATOM 0 HD21 LEU A 259 1.335 2.971 -8.530 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.039 3.033 -8.019 1.00 15.00 H new ATOM 0 HD23 LEU A 259 1.759 2.745 -6.817 1.00 15.00 H new ATOM 476 N ASP A 260 5.071 3.718 -4.962 1.00 15.00 N ATOM 477 CA ASP A 260 6.349 3.419 -4.321 1.00 15.00 C ATOM 478 C ASP A 260 7.085 4.691 -3.904 1.00 15.00 C ATOM 479 O ASP A 260 7.431 5.538 -4.732 1.00 15.00 O ATOM 480 CB ASP A 260 7.217 2.626 -5.305 1.00 15.00 C ATOM 481 CG ASP A 260 8.510 2.110 -4.703 1.00 15.00 C ATOM 482 OD1 ASP A 260 9.258 2.904 -4.095 1.00 15.00 O1- ATOM 483 OD2 ASP A 260 8.773 0.895 -4.839 1.00 15.00 O ATOM 0 H ASP A 260 5.003 3.357 -5.914 1.00 15.00 H new ATOM 0 HA ASP A 260 6.156 2.838 -3.419 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.641 1.782 -5.684 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.453 3.260 -6.160 1.00 15.00 H new ATOM 488 N PRO A 261 7.298 4.833 -2.593 1.00 15.00 N ATOM 489 CA PRO A 261 7.963 5.990 -1.996 1.00 15.00 C ATOM 490 C PRO A 261 9.492 5.946 -2.089 1.00 15.00 C ATOM 491 O PRO A 261 10.144 6.986 -2.166 1.00 15.00 O ATOM 492 CB PRO A 261 7.513 5.906 -0.540 1.00 15.00 C ATOM 493 CG PRO A 261 7.370 4.450 -0.280 1.00 15.00 C ATOM 494 CD PRO A 261 6.884 3.854 -1.571 1.00 15.00 C ATOM 0 HA PRO A 261 7.701 6.915 -2.509 1.00 15.00 H new ATOM 0 HB2 PRO A 261 8.245 6.359 0.129 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.571 6.432 -0.384 1.00 15.00 H new ATOM 0 HG2 PRO A 261 8.321 4.010 0.021 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.663 4.264 0.528 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.329 2.876 -1.752 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.803 3.716 -1.565 1.00 15.00 H new ATOM 502 N ARG A 262 10.058 4.744 -2.081 1.00 15.00 N ATOM 503 CA ARG A 262 11.501 4.582 -1.925 1.00 15.00 C ATOM 504 C ARG A 262 12.248 4.824 -3.241 1.00 15.00 C ATOM 505 O ARG A 262 13.470 4.979 -3.258 1.00 15.00 O ATOM 506 CB ARG A 262 11.819 3.199 -1.350 1.00 15.00 C ATOM 507 CG ARG A 262 13.299 2.957 -1.103 1.00 15.00 C ATOM 508 CD ARG A 262 13.540 1.632 -0.401 1.00 15.00 C ATOM 509 NE ARG A 262 14.950 1.256 -0.414 1.00 15.00 N ATOM 510 CZ ARG A 262 15.447 0.206 0.239 1.00 15.00 C ATOM 511 NH1 ARG A 262 14.656 -0.556 0.986 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 16.735 -0.084 0.142 1.00 15.00 N ATOM 0 H ARG A 262 9.543 3.869 -2.180 1.00 15.00 H new ATOM 0 HA ARG A 262 11.850 5.338 -1.222 1.00 15.00 H new ATOM 0 HB2 ARG A 262 11.279 3.074 -0.411 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.446 2.438 -2.035 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.833 2.968 -2.053 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.705 3.768 -0.499 1.00 15.00 H new ATOM 0 HD2 ARG A 262 13.192 1.699 0.630 1.00 15.00 H new ATOM 0 HD3 ARG A 262 12.952 0.852 -0.886 1.00 15.00 H new ATOM 0 HE ARG A 262 15.594 1.832 -0.956 1.00 15.00 H new ATOM 0 HH11 ARG A 262 13.662 -0.339 1.062 1.00 15.00 H new ATOM 0 HH12 ARG A 262 15.042 -1.358 1.483 1.00 15.00 H new ATOM 0 HH21 ARG A 262 17.347 0.496 -0.432 1.00 15.00 H new ATOM 0 HH22 ARG A 262 17.116 -0.888 0.642 1.00 15.00 H new ATOM 526 N LEU A 263 11.517 4.850 -4.341 1.00 15.00 N ATOM 527 CA LEU A 263 12.107 5.181 -5.637 1.00 15.00 C ATOM 528 C LEU A 263 12.310 6.689 -5.790 1.00 15.00 C ATOM 529 O LEU A 263 12.938 7.142 -6.749 1.00 15.00 O ATOM 530 CB LEU A 263 11.256 4.635 -6.788 1.00 15.00 C ATOM 531 CG LEU A 263 11.613 3.218 -7.262 1.00 15.00 C ATOM 532 CD1 LEU A 263 11.670 2.237 -6.101 1.00 15.00 C ATOM 533 CD2 LEU A 263 10.611 2.744 -8.305 1.00 15.00 C ATOM 0 H LEU A 263 10.518 4.648 -4.369 1.00 15.00 H new ATOM 0 HA LEU A 263 13.086 4.703 -5.679 1.00 15.00 H new ATOM 0 HB2 LEU A 263 10.211 4.643 -6.479 1.00 15.00 H new ATOM 0 HB3 LEU A 263 11.343 5.315 -7.635 1.00 15.00 H new ATOM 0 HG LEU A 263 12.605 3.258 -7.712 1.00 15.00 H new ATOM 0 HD11 LEU A 263 11.925 1.245 -6.475 1.00 15.00 H new ATOM 0 HD12 LEU A 263 12.427 2.562 -5.387 1.00 15.00 H new ATOM 0 HD13 LEU A 263 10.699 2.200 -5.608 1.00 15.00 H new ATOM 0 HD21 LEU A 263 10.875 1.739 -8.633 1.00 15.00 H new ATOM 0 HD22 LEU A 263 9.611 2.733 -7.871 1.00 15.00 H new ATOM 0 HD23 LEU A 263 10.628 3.420 -9.160 1.00 15.00 H new ATOM 545 N ASP A 264 11.755 7.461 -4.861 1.00 15.00 N ATOM 546 CA ASP A 264 11.866 8.924 -4.905 1.00 15.00 C ATOM 547 C ASP A 264 13.317 9.440 -4.795 1.00 15.00 C ATOM 548 O ASP A 264 13.725 10.276 -5.598 1.00 15.00 O ATOM 549 CB ASP A 264 10.993 9.564 -3.819 1.00 15.00 C ATOM 550 CG ASP A 264 11.121 11.074 -3.778 1.00 15.00 C ATOM 551 OD1 ASP A 264 10.399 11.759 -4.533 1.00 15.00 O1- ATOM 552 OD2 ASP A 264 11.938 11.583 -2.983 1.00 15.00 O ATOM 0 H ASP A 264 11.223 7.103 -4.067 1.00 15.00 H new ATOM 0 HA ASP A 264 11.507 9.222 -5.890 1.00 15.00 H new ATOM 0 HB2 ASP A 264 9.951 9.297 -3.993 1.00 15.00 H new ATOM 0 HB3 ASP A 264 11.270 9.154 -2.848 1.00 15.00 H new ATOM 557 N PRO A 265 14.108 8.982 -3.800 1.00 15.00 N ATOM 558 CA PRO A 265 15.518 9.381 -3.655 1.00 15.00 C ATOM 559 C PRO A 265 16.365 9.009 -4.871 1.00 15.00 C ATOM 560 O PRO A 265 16.784 9.928 -5.607 1.00 15.00 O ATOM 561 CB PRO A 265 15.996 8.613 -2.414 1.00 15.00 C ATOM 562 CG PRO A 265 14.989 7.537 -2.206 1.00 15.00 C ATOM 563 CD PRO A 265 13.691 8.087 -2.719 1.00 15.00 C ATOM 564 OXT PRO A 265 16.608 7.803 -5.092 1.00 15.00 O ATOM 0 HA PRO A 265 15.616 10.463 -3.563 1.00 15.00 H new ATOM 0 HB2 PRO A 265 16.991 8.196 -2.569 1.00 15.00 H new ATOM 0 HB3 PRO A 265 16.057 9.268 -1.545 1.00 15.00 H new ATOM 0 HG2 PRO A 265 15.269 6.631 -2.743 1.00 15.00 H new ATOM 0 HG3 PRO A 265 14.912 7.272 -1.151 1.00 15.00 H new ATOM 0 HD2 PRO A 265 13.035 7.296 -3.082 1.00 15.00 H new ATOM 0 HD3 PRO A 265 13.146 8.622 -1.942 1.00 15.00 H new ATOM 573 N SER B 206 -8.013 8.793 -6.151 1.00 15.00 N ATOM 574 CA SER B 206 -8.880 8.220 -5.102 1.00 15.00 C ATOM 575 C SER B 206 -8.099 8.068 -3.801 1.00 15.00 C ATOM 576 O SER B 206 -6.928 7.706 -3.821 1.00 15.00 O ATOM 577 CB SER B 206 -9.374 6.842 -5.552 1.00 15.00 C ATOM 578 OG SER B 206 -9.963 6.891 -6.842 1.00 15.00 O ATOM 0 HA SER B 206 -9.727 8.886 -4.937 1.00 15.00 H new ATOM 0 HB2 SER B 206 -8.539 6.141 -5.559 1.00 15.00 H new ATOM 0 HB3 SER B 206 -10.102 6.464 -4.834 1.00 15.00 H new ATOM 0 HG SER B 206 -9.592 7.647 -7.343 1.00 15.00 H new ATOM 586 N PRO B 207 -8.726 8.354 -2.651 1.00 15.00 N ATOM 587 CA PRO B 207 -8.139 8.042 -1.345 1.00 15.00 C ATOM 588 C PRO B 207 -7.909 6.538 -1.211 1.00 15.00 C ATOM 589 O PRO B 207 -8.784 5.744 -1.571 1.00 15.00 O ATOM 590 CB PRO B 207 -9.200 8.521 -0.345 1.00 15.00 C ATOM 591 CG PRO B 207 -10.036 9.492 -1.107 1.00 15.00 C ATOM 592 CD PRO B 207 -10.036 9.008 -2.528 1.00 15.00 C ATOM 0 HA PRO B 207 -7.170 8.515 -1.189 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.799 7.689 0.024 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.740 8.992 0.523 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -11.050 9.532 -0.708 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -9.626 10.499 -1.037 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -10.854 8.313 -2.718 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -10.145 9.830 -3.235 1.00 15.00 H new ATOM 600 N PRO B 208 -6.744 6.115 -0.700 1.00 15.00 N ATOM 601 CA PRO B 208 -6.385 4.699 -0.641 1.00 15.00 C ATOM 602 C PRO B 208 -7.283 3.921 0.318 1.00 15.00 C ATOM 603 O PRO B 208 -7.554 4.372 1.434 1.00 15.00 O ATOM 604 CB PRO B 208 -4.928 4.708 -0.153 1.00 15.00 C ATOM 605 CG PRO B 208 -4.469 6.119 -0.301 1.00 15.00 C ATOM 606 CD PRO B 208 -5.695 6.959 -0.117 1.00 15.00 C ATOM 0 HA PRO B 208 -6.507 4.204 -1.605 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.859 4.379 0.884 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.312 4.030 -0.744 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.710 6.365 0.441 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -4.022 6.286 -1.281 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.885 7.176 0.934 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.612 7.917 -0.630 1.00 15.00 H new ATOM 614 N PRO B 209 -7.758 2.743 -0.127 1.00 15.00 N ATOM 615 CA PRO B 209 -8.640 1.863 0.648 1.00 15.00 C ATOM 616 C PRO B 209 -8.136 1.613 2.065 1.00 15.00 C ATOM 617 O PRO B 209 -6.927 1.599 2.318 1.00 15.00 O ATOM 618 CB PRO B 209 -8.636 0.546 -0.149 1.00 15.00 C ATOM 619 CG PRO B 209 -7.585 0.710 -1.196 1.00 15.00 C ATOM 620 CD PRO B 209 -7.495 2.181 -1.449 1.00 15.00 C ATOM 0 HA PRO B 209 -9.628 2.307 0.771 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.415 -0.303 0.498 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.611 0.358 -0.599 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.629 0.311 -0.857 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.851 0.171 -2.106 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.513 2.469 -1.825 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.228 2.512 -2.185 1.00 15.00 H new ATOM 628 N PRO B 210 -9.076 1.398 2.996 1.00 15.00 N ATOM 629 CA PRO B 210 -8.771 1.176 4.410 1.00 15.00 C ATOM 630 C PRO B 210 -7.731 0.087 4.638 1.00 15.00 C ATOM 631 O PRO B 210 -7.802 -0.995 4.059 1.00 15.00 O ATOM 632 CB PRO B 210 -10.113 0.742 5.001 1.00 15.00 C ATOM 633 CG PRO B 210 -11.134 1.351 4.107 1.00 15.00 C ATOM 634 CD PRO B 210 -10.527 1.353 2.732 1.00 15.00 C ATOM 0 HA PRO B 210 -8.345 2.071 4.864 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -10.203 -0.344 5.023 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -10.226 1.092 6.027 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -12.061 0.777 4.124 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -11.380 2.363 4.427 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.805 0.462 2.169 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.856 2.214 2.149 1.00 15.00 H new ATOM 642 N TYR B 211 -6.783 0.384 5.510 1.00 15.00 N ATOM 643 CA TYR B 211 -5.758 -0.567 5.910 1.00 15.00 C ATOM 644 C TYR B 211 -6.357 -1.632 6.836 1.00 15.00 C ATOM 645 O TYR B 211 -5.721 -2.641 7.149 1.00 15.00 O ATOM 646 CB TYR B 211 -4.602 0.190 6.580 1.00 15.00 C ATOM 647 CG TYR B 211 -3.629 -0.671 7.352 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.759 -1.544 6.714 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.583 -0.595 8.732 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.873 -2.319 7.438 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.702 -1.359 9.464 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.849 -2.220 8.814 1.00 15.00 C ATOM 653 OH TYR B 211 -0.973 -2.991 9.542 1.00 15.00 O ATOM 0 H TYR B 211 -6.701 1.294 5.963 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.366 -1.084 5.034 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -4.051 0.733 5.812 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -5.021 0.934 7.258 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.775 -1.619 5.637 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -4.253 0.078 9.247 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -1.204 -2.998 6.930 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.681 -1.283 10.541 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.479 -3.584 8.938 1.00 15.00 H new ATOM 663 N SER B 212 -7.597 -1.395 7.263 1.00 15.00 N ATOM 664 CA SER B 212 -8.291 -2.307 8.161 1.00 15.00 C ATOM 665 C SER B 212 -8.424 -3.689 7.520 1.00 15.00 C ATOM 666 O SER B 212 -8.094 -4.701 8.140 1.00 15.00 O ATOM 667 CB SER B 212 -9.675 -1.747 8.504 1.00 15.00 C ATOM 668 OG SER B 212 -9.585 -0.388 8.911 1.00 15.00 O ATOM 0 H SER B 212 -8.141 -0.574 6.998 1.00 15.00 H new ATOM 0 HA SER B 212 -7.711 -2.407 9.078 1.00 15.00 H new ATOM 0 HB2 SER B 212 -10.330 -1.829 7.637 1.00 15.00 H new ATOM 0 HB3 SER B 212 -10.125 -2.340 9.300 1.00 15.00 H new ATOM 0 HG SER B 212 -10.480 -0.050 9.123 1.00 15.00 H new ATOM 674 N ARG B 213 -8.922 -3.735 6.287 1.00 15.00 N ATOM 675 CA ARG B 213 -8.943 -4.976 5.529 1.00 15.00 C ATOM 676 C ARG B 213 -8.839 -4.692 4.036 1.00 15.00 C ATOM 677 O ARG B 213 -9.058 -3.566 3.594 1.00 15.00 O ATOM 678 CB ARG B 213 -10.188 -5.806 5.817 1.00 15.00 C ATOM 679 CG ARG B 213 -9.957 -7.277 5.529 1.00 15.00 C ATOM 680 CD ARG B 213 -9.267 -7.968 6.691 1.00 15.00 C ATOM 681 NE ARG B 213 -10.073 -7.924 7.911 1.00 15.00 N ATOM 682 CZ ARG B 213 -10.006 -8.831 8.883 1.00 15.00 C ATOM 683 NH1 ARG B 213 -9.218 -9.894 8.755 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -10.751 -8.687 9.972 1.00 15.00 N ATOM 0 H ARG B 213 -9.313 -2.931 5.797 1.00 15.00 H new ATOM 0 HA ARG B 213 -8.078 -5.559 5.847 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.477 -5.680 6.860 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -11.017 -5.442 5.211 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -10.911 -7.764 5.329 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -9.351 -7.382 4.629 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -9.065 -9.006 6.427 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -8.304 -7.492 6.875 1.00 15.00 H new ATOM 0 HE ARG B 213 -10.727 -7.150 8.024 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -8.661 -10.017 7.909 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -9.170 -10.586 9.503 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -11.372 -7.883 10.062 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -10.702 -9.380 10.719 1.00 15.00 H new ATOM 698 N TYR B 214 -8.544 -5.728 3.263 1.00 15.00 N ATOM 699 CA TYR B 214 -8.224 -5.572 1.855 1.00 15.00 C ATOM 700 C TYR B 214 -9.489 -5.670 1.013 1.00 15.00 C ATOM 701 O TYR B 214 -10.240 -6.638 1.117 1.00 15.00 O ATOM 702 CB TYR B 214 -7.216 -6.647 1.417 1.00 15.00 C ATOM 703 CG TYR B 214 -6.220 -7.027 2.496 1.00 15.00 C ATOM 704 CD1 TYR B 214 -5.781 -6.094 3.424 1.00 15.00 C ATOM 705 CD2 TYR B 214 -5.743 -8.326 2.601 1.00 15.00 C ATOM 706 CE1 TYR B 214 -4.905 -6.438 4.422 1.00 15.00 C ATOM 707 CE2 TYR B 214 -4.854 -8.678 3.599 1.00 15.00 C ATOM 708 CZ TYR B 214 -4.440 -7.728 4.509 1.00 15.00 C ATOM 709 OH TYR B 214 -3.562 -8.073 5.512 1.00 15.00 O ATOM 0 H TYR B 214 -8.520 -6.693 3.593 1.00 15.00 H new ATOM 0 HA TYR B 214 -7.778 -4.589 1.706 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -7.761 -7.539 1.108 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -6.672 -6.288 0.544 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -6.136 -5.076 3.359 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -6.071 -9.072 1.893 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.582 -5.697 5.138 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -4.486 -9.691 3.666 1.00 15.00 H new ATOM 0 HH TYR B 214 -3.332 -9.022 5.433 1.00 15.00 H new ATOM 719 N PRO B 215 -9.728 -4.672 0.150 1.00 15.00 N ATOM 720 CA PRO B 215 -10.899 -4.641 -0.739 1.00 15.00 C ATOM 721 C PRO B 215 -10.851 -5.725 -1.816 1.00 15.00 C ATOM 722 O PRO B 215 -11.724 -5.798 -2.679 1.00 15.00 O ATOM 723 CB PRO B 215 -10.819 -3.252 -1.380 1.00 15.00 C ATOM 724 CG PRO B 215 -9.379 -2.884 -1.299 1.00 15.00 C ATOM 725 CD PRO B 215 -8.879 -3.481 -0.016 1.00 15.00 C ATOM 0 HA PRO B 215 -11.824 -4.827 -0.194 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -11.166 -3.272 -2.413 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.442 -2.533 -0.848 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.827 -3.274 -2.154 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.251 -1.802 -1.303 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.823 -3.744 -0.078 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.987 -2.789 0.820 1.00 15.00 H new