USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 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= 0.497 F(o=-3.2,f=-2.1) USER MOD Set 1.2: B 211 TYR OH : rot -22:sc= -2.62! USER MOD Set 2.1: A 250 ASN : amide:sc= 0.584 K(o=0.58,f=-13!) USER MOD Set 2.2: A 253 ASN : amide:sc=0.000676 K(o=0.58,f=-2.3!) USER MOD Set 3.1: A 238 GLN : amide:sc= -2.84! C(o=-2.8!,f=-4.5!) USER MOD Set 3.2: A 240 MET CE :methyl -140:sc= 0 (180deg=0) USER MOD Single : A 241 THR OG1 : rot 180:sc= 0 USER MOD Single : A 242 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 247 TYR OH : rot 180:sc= -0.532 USER MOD Single : A 248 TYR OH : rot 3:sc= -2.18! USER MOD Single : A 252 LYS NZ :NH3+ -167:sc= -0.0601 (180deg=-0.411) USER MOD Single : A 254 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 255 THR OG1 : rot 180:sc= -0.0394 USER MOD Single : A 256 THR OG1 : rot 180:sc= -0.53 USER MOD Single : A 257 SER OG : rot 129:sc= 0.314 USER MOD Single : B 206 SER OG : rot 38:sc= 0.199 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 9.637 -0.055 -6.232 1.00 15.00 N ATOM 2 CA GLY A 230 10.836 -0.925 -6.218 1.00 15.00 C ATOM 3 C GLY A 230 11.081 -1.505 -4.845 1.00 15.00 C ATOM 4 O GLY A 230 10.260 -2.274 -4.344 1.00 15.00 O ATOM 0 HA2 GLY A 230 10.709 -1.733 -6.939 1.00 15.00 H new ATOM 0 HA3 GLY A 230 11.707 -0.351 -6.533 1.00 15.00 H new ATOM 10 N PRO A 231 12.207 -1.162 -4.204 1.00 15.00 N ATOM 11 CA PRO A 231 12.485 -1.567 -2.836 1.00 15.00 C ATOM 12 C PRO A 231 11.811 -0.625 -1.846 1.00 15.00 C ATOM 13 O PRO A 231 12.125 0.562 -1.801 1.00 15.00 O ATOM 14 CB PRO A 231 14.014 -1.468 -2.723 1.00 15.00 C ATOM 15 CG PRO A 231 14.501 -0.872 -4.012 1.00 15.00 C ATOM 16 CD PRO A 231 13.297 -0.354 -4.752 1.00 15.00 C ATOM 0 HA PRO A 231 12.110 -2.565 -2.610 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.300 -0.845 -1.875 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.455 -2.451 -2.560 1.00 15.00 H new ATOM 0 HG2 PRO A 231 15.209 -0.066 -3.819 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.025 -1.620 -4.607 1.00 15.00 H new ATOM 0 HD2 PRO A 231 13.140 0.710 -4.575 1.00 15.00 H new ATOM 0 HD3 PRO A 231 13.397 -0.486 -5.829 1.00 15.00 H new ATOM 24 N LEU A 232 10.871 -1.146 -1.076 1.00 15.00 N ATOM 25 CA LEU A 232 10.101 -0.315 -0.160 1.00 15.00 C ATOM 26 C LEU A 232 10.827 -0.111 1.158 1.00 15.00 C ATOM 27 O LEU A 232 11.756 -0.847 1.482 1.00 15.00 O ATOM 28 CB LEU A 232 8.673 -0.807 0.127 1.00 15.00 C ATOM 29 CG LEU A 232 7.638 -0.574 -0.967 1.00 15.00 C ATOM 30 CD1 LEU A 232 7.083 0.836 -0.980 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.184 -0.932 -2.333 1.00 15.00 C ATOM 0 H LEU A 232 10.622 -2.135 -1.065 1.00 15.00 H new ATOM 0 HA LEU A 232 10.004 0.631 -0.693 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.716 -1.877 0.333 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.322 -0.321 1.037 1.00 15.00 H new ATOM 0 HG LEU A 232 6.809 -1.240 -0.729 1.00 15.00 H new ATOM 0 HD11 LEU A 232 6.352 0.932 -1.783 1.00 15.00 H new ATOM 0 HD12 LEU A 232 6.602 1.047 -0.025 1.00 15.00 H new ATOM 0 HD13 LEU A 232 7.895 1.545 -1.142 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.419 -0.753 -3.089 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.058 -0.317 -2.548 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.469 -1.984 -2.347 1.00 15.00 H new ATOM 43 N PRO A 233 10.427 0.922 1.925 1.00 15.00 N ATOM 44 CA PRO A 233 11.037 1.276 3.227 1.00 15.00 C ATOM 45 C PRO A 233 10.965 0.137 4.250 1.00 15.00 C ATOM 46 O PRO A 233 11.506 0.252 5.349 1.00 15.00 O ATOM 47 CB PRO A 233 10.167 2.457 3.670 1.00 15.00 C ATOM 48 CG PRO A 233 9.777 3.060 2.382 1.00 15.00 C ATOM 49 CD PRO A 233 9.313 1.853 1.635 1.00 15.00 C ATOM 0 HA PRO A 233 12.102 1.495 3.147 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.301 2.131 4.245 1.00 15.00 H new ATOM 0 HB3 PRO A 233 10.720 3.157 4.296 1.00 15.00 H new ATOM 0 HG2 PRO A 233 8.988 3.804 2.496 1.00 15.00 H new ATOM 0 HG3 PRO A 233 10.613 3.555 1.888 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.355 1.481 1.999 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.197 2.043 0.568 1.00 15.00 H new ATOM 57 N ASP A 234 10.203 -0.907 3.901 1.00 15.00 N ATOM 58 CA ASP A 234 10.108 -2.156 4.678 1.00 15.00 C ATOM 59 C ASP A 234 9.073 -2.037 5.783 1.00 15.00 C ATOM 60 O ASP A 234 8.944 -2.922 6.629 1.00 15.00 O ATOM 61 CB ASP A 234 11.462 -2.579 5.279 1.00 15.00 C ATOM 62 CG ASP A 234 12.540 -2.815 4.235 1.00 15.00 C ATOM 63 OD1 ASP A 234 12.489 -3.852 3.536 1.00 15.00 O ATOM 64 OD2 ASP A 234 13.458 -1.973 4.126 1.00 15.00 O1- ATOM 0 H ASP A 234 9.626 -0.911 3.060 1.00 15.00 H new ATOM 0 HA ASP A 234 9.797 -2.930 3.976 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.800 -1.808 5.971 1.00 15.00 H new ATOM 0 HB3 ASP A 234 11.324 -3.491 5.860 1.00 15.00 H new ATOM 69 N GLY A 235 8.304 -0.961 5.744 1.00 15.00 N ATOM 70 CA GLY A 235 7.208 -0.805 6.675 1.00 15.00 C ATOM 71 C GLY A 235 5.898 -1.287 6.088 1.00 15.00 C ATOM 72 O GLY A 235 4.951 -1.586 6.814 1.00 15.00 O ATOM 0 H GLY A 235 8.419 -0.192 5.084 1.00 15.00 H new ATOM 0 HA2 GLY A 235 7.424 -1.361 7.587 1.00 15.00 H new ATOM 0 HA3 GLY A 235 7.116 0.244 6.956 1.00 15.00 H new ATOM 76 N TRP A 236 5.855 -1.389 4.766 1.00 15.00 N ATOM 77 CA TRP A 236 4.627 -1.726 4.066 1.00 15.00 C ATOM 78 C TRP A 236 4.806 -2.749 2.960 1.00 15.00 C ATOM 79 O TRP A 236 5.851 -2.826 2.311 1.00 15.00 O ATOM 80 CB TRP A 236 3.919 -0.483 3.520 1.00 15.00 C ATOM 81 CG TRP A 236 4.780 0.685 3.156 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.085 0.698 2.755 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.356 2.053 3.178 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.486 1.985 2.541 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.448 2.834 2.794 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.149 2.691 3.495 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.383 4.219 2.715 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.084 4.068 3.414 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.196 4.820 3.028 1.00 15.00 C ATOM 0 H TRP A 236 6.660 -1.242 4.157 1.00 15.00 H new ATOM 0 HA TRP A 236 3.998 -2.190 4.825 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.354 -0.776 2.635 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.195 -0.151 4.264 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.705 -0.177 2.627 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.418 2.269 2.239 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.286 2.116 3.797 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.242 4.802 2.416 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.159 4.571 3.653 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.116 5.896 2.976 1.00 15.00 H new ATOM 100 N GLU A 237 3.737 -3.505 2.753 1.00 15.00 N ATOM 101 CA GLU A 237 3.672 -4.541 1.746 1.00 15.00 C ATOM 102 C GLU A 237 2.628 -4.156 0.694 1.00 15.00 C ATOM 103 O GLU A 237 1.620 -3.522 1.018 1.00 15.00 O ATOM 104 CB GLU A 237 3.307 -5.867 2.423 1.00 15.00 C ATOM 105 CG GLU A 237 3.158 -7.034 1.468 1.00 15.00 C ATOM 106 CD GLU A 237 4.422 -7.310 0.678 1.00 15.00 C ATOM 107 OE1 GLU A 237 4.683 -6.593 -0.314 1.00 15.00 O ATOM 108 OE2 GLU A 237 5.164 -8.241 1.053 1.00 15.00 O1- ATOM 0 H GLU A 237 2.877 -3.409 3.293 1.00 15.00 H new ATOM 0 HA GLU A 237 4.636 -4.654 1.249 1.00 15.00 H new ATOM 0 HB2 GLU A 237 4.075 -6.110 3.158 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.372 -5.738 2.969 1.00 15.00 H new ATOM 0 HG2 GLU A 237 2.885 -7.926 2.031 1.00 15.00 H new ATOM 0 HG3 GLU A 237 2.340 -6.830 0.777 1.00 15.00 H new ATOM 115 N GLN A 238 2.861 -4.558 -0.547 1.00 15.00 N ATOM 116 CA GLN A 238 1.998 -4.174 -1.660 1.00 15.00 C ATOM 117 C GLN A 238 0.865 -5.191 -1.861 1.00 15.00 C ATOM 118 O GLN A 238 1.121 -6.363 -2.140 1.00 15.00 O ATOM 119 CB GLN A 238 2.832 -4.050 -2.944 1.00 15.00 C ATOM 120 CG GLN A 238 2.026 -4.152 -4.230 1.00 15.00 C ATOM 121 CD GLN A 238 2.777 -4.907 -5.314 1.00 15.00 C ATOM 122 OE1 GLN A 238 2.595 -4.657 -6.501 1.00 15.00 O ATOM 123 NE2 GLN A 238 3.617 -5.848 -4.908 1.00 15.00 N ATOM 0 H GLN A 238 3.645 -5.154 -0.812 1.00 15.00 H new ATOM 0 HA GLN A 238 1.546 -3.210 -1.427 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.355 -3.094 -2.932 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.594 -4.830 -2.944 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.081 -4.655 -4.026 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.784 -3.151 -4.587 1.00 15.00 H new ATOM 0 HE21 GLN A 238 3.741 -6.026 -3.911 1.00 15.00 H new ATOM 0 HE22 GLN A 238 4.140 -6.395 -5.592 1.00 15.00 H new ATOM 132 N ALA A 239 -0.385 -4.747 -1.714 1.00 15.00 N ATOM 133 CA ALA A 239 -1.537 -5.591 -1.997 1.00 15.00 C ATOM 134 C ALA A 239 -2.220 -5.109 -3.272 1.00 15.00 C ATOM 135 O ALA A 239 -2.164 -3.925 -3.592 1.00 15.00 O ATOM 136 CB ALA A 239 -2.507 -5.578 -0.826 1.00 15.00 C ATOM 0 H ALA A 239 -0.621 -3.806 -1.400 1.00 15.00 H new ATOM 0 HA ALA A 239 -1.202 -6.618 -2.143 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.362 -6.214 -1.055 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -2.005 -5.952 0.066 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.850 -4.559 -0.649 1.00 15.00 H new ATOM 142 N MET A 240 -2.845 -6.014 -4.007 1.00 15.00 N ATOM 143 CA MET A 240 -3.438 -5.660 -5.291 1.00 15.00 C ATOM 144 C MET A 240 -4.957 -5.736 -5.229 1.00 15.00 C ATOM 145 O MET A 240 -5.514 -6.794 -4.936 1.00 15.00 O ATOM 146 CB MET A 240 -2.945 -6.598 -6.404 1.00 15.00 C ATOM 147 CG MET A 240 -1.438 -6.822 -6.433 1.00 15.00 C ATOM 148 SD MET A 240 -0.879 -8.007 -5.190 1.00 15.00 S ATOM 149 CE MET A 240 0.876 -8.067 -5.542 1.00 15.00 C ATOM 0 H MET A 240 -2.956 -6.993 -3.742 1.00 15.00 H new ATOM 0 HA MET A 240 -3.132 -4.638 -5.514 1.00 15.00 H new ATOM 0 HB2 MET A 240 -3.439 -7.563 -6.291 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.256 -6.191 -7.366 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.148 -7.176 -7.422 1.00 15.00 H new ATOM 0 HG3 MET A 240 -0.931 -5.870 -6.274 1.00 15.00 H new ATOM 0 HE1 MET A 240 1.229 -9.095 -5.457 1.00 15.00 H new ATOM 0 HE2 MET A 240 1.057 -7.703 -6.553 1.00 15.00 H new ATOM 0 HE3 MET A 240 1.412 -7.440 -4.830 1.00 15.00 H new ATOM 159 N THR A 241 -5.628 -4.624 -5.506 1.00 15.00 N ATOM 160 CA THR A 241 -7.074 -4.641 -5.636 1.00 15.00 C ATOM 161 C THR A 241 -7.419 -4.823 -7.116 1.00 15.00 C ATOM 162 O THR A 241 -6.772 -4.226 -7.992 1.00 15.00 O ATOM 163 CB THR A 241 -7.734 -3.362 -5.042 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.104 -3.621 -4.694 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.675 -2.183 -6.005 1.00 15.00 C ATOM 0 H THR A 241 -5.197 -3.710 -5.643 1.00 15.00 H new ATOM 0 HA THR A 241 -7.478 -5.473 -5.059 1.00 15.00 H new ATOM 0 HB THR A 241 -7.166 -3.099 -4.150 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.506 -2.809 -4.320 1.00 15.00 H new ATOM 0 HG21 THR A 241 -8.148 -1.315 -5.546 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.635 -1.952 -6.233 1.00 15.00 H new ATOM 0 HG23 THR A 241 -8.200 -2.438 -6.925 1.00 15.00 H new ATOM 173 N GLN A 242 -8.420 -5.657 -7.395 1.00 15.00 N ATOM 174 CA GLN A 242 -8.692 -6.104 -8.763 1.00 15.00 C ATOM 175 C GLN A 242 -9.194 -4.961 -9.641 1.00 15.00 C ATOM 176 O GLN A 242 -9.303 -5.102 -10.860 1.00 15.00 O ATOM 177 CB GLN A 242 -9.687 -7.267 -8.773 1.00 15.00 C ATOM 178 CG GLN A 242 -9.781 -7.957 -10.124 1.00 15.00 C ATOM 179 CD GLN A 242 -10.778 -9.093 -10.152 1.00 15.00 C ATOM 180 OE1 GLN A 242 -11.019 -9.755 -9.144 1.00 15.00 O ATOM 181 NE2 GLN A 242 -11.364 -9.325 -11.313 1.00 15.00 N ATOM 0 H GLN A 242 -9.056 -6.037 -6.694 1.00 15.00 H new ATOM 0 HA GLN A 242 -7.749 -6.454 -9.182 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -9.392 -7.996 -8.018 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -10.673 -6.897 -8.491 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -10.058 -7.222 -10.880 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -8.798 -8.340 -10.397 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -11.134 -8.751 -12.124 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -12.046 -10.078 -11.398 1.00 15.00 H new ATOM 190 N ASP A 243 -9.500 -3.829 -9.021 1.00 15.00 N ATOM 191 CA ASP A 243 -9.798 -2.600 -9.752 1.00 15.00 C ATOM 192 C ASP A 243 -8.588 -2.178 -10.597 1.00 15.00 C ATOM 193 O ASP A 243 -8.667 -1.265 -11.419 1.00 15.00 O ATOM 194 CB ASP A 243 -10.185 -1.485 -8.774 1.00 15.00 C ATOM 195 CG ASP A 243 -10.689 -0.236 -9.469 1.00 15.00 C ATOM 196 OD1 ASP A 243 -11.779 -0.290 -10.076 1.00 15.00 O ATOM 197 OD2 ASP A 243 -10.017 0.811 -9.388 1.00 15.00 O1- ATOM 0 H ASP A 243 -9.549 -3.734 -8.007 1.00 15.00 H new ATOM 0 HA ASP A 243 -10.639 -2.783 -10.421 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -10.956 -1.854 -8.098 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.320 -1.230 -8.162 1.00 15.00 H new ATOM 202 N GLY A 244 -7.465 -2.861 -10.386 1.00 15.00 N ATOM 203 CA GLY A 244 -6.282 -2.635 -11.192 1.00 15.00 C ATOM 204 C GLY A 244 -5.188 -1.886 -10.457 1.00 15.00 C ATOM 205 O GLY A 244 -4.108 -1.667 -11.008 1.00 15.00 O ATOM 0 H GLY A 244 -7.356 -3.573 -9.664 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -5.892 -3.595 -11.529 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -6.561 -2.074 -12.084 1.00 15.00 H new ATOM 209 N GLU A 245 -5.434 -1.530 -9.206 1.00 15.00 N ATOM 210 CA GLU A 245 -4.520 -0.657 -8.487 1.00 15.00 C ATOM 211 C GLU A 245 -3.911 -1.370 -7.285 1.00 15.00 C ATOM 212 O GLU A 245 -4.620 -1.975 -6.479 1.00 15.00 O ATOM 213 CB GLU A 245 -5.241 0.611 -8.024 1.00 15.00 C ATOM 214 CG GLU A 245 -5.906 1.402 -9.145 1.00 15.00 C ATOM 215 CD GLU A 245 -4.952 1.753 -10.272 1.00 15.00 C ATOM 216 OE1 GLU A 245 -4.019 2.548 -10.047 1.00 15.00 O1- ATOM 217 OE2 GLU A 245 -5.131 1.237 -11.397 1.00 15.00 O ATOM 0 H GLU A 245 -6.250 -1.828 -8.672 1.00 15.00 H new ATOM 0 HA GLU A 245 -3.717 -0.382 -9.171 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -5.999 0.336 -7.291 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -4.525 1.257 -7.516 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -6.737 0.822 -9.547 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -6.327 2.320 -8.734 1.00 15.00 H new ATOM 224 N ILE A 246 -2.595 -1.298 -7.173 1.00 15.00 N ATOM 225 CA ILE A 246 -1.900 -1.846 -6.021 1.00 15.00 C ATOM 226 C ILE A 246 -1.740 -0.764 -4.958 1.00 15.00 C ATOM 227 O ILE A 246 -1.623 0.417 -5.280 1.00 15.00 O ATOM 228 CB ILE A 246 -0.517 -2.417 -6.406 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.434 -1.296 -6.842 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.669 -3.455 -7.511 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.746 -1.792 -7.415 1.00 15.00 C ATOM 0 H ILE A 246 -1.986 -0.865 -7.867 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.498 -2.667 -5.626 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.085 -2.900 -5.530 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.066 -0.678 -7.588 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.642 -0.656 -5.985 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.311 -3.851 -7.775 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.307 -4.267 -7.162 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.121 -2.990 -8.387 1.00 15.00 H new ATOM 0 HD11 ILE A 246 2.364 -0.940 -7.700 1.00 15.00 H new ATOM 0 HD12 ILE A 246 2.269 -2.385 -6.665 1.00 15.00 H new ATOM 0 HD13 ILE A 246 1.550 -2.408 -8.293 1.00 15.00 H new ATOM 243 N TYR A 247 -1.756 -1.163 -3.697 1.00 15.00 N ATOM 244 CA TYR A 247 -1.651 -0.214 -2.601 1.00 15.00 C ATOM 245 C TYR A 247 -0.780 -0.788 -1.474 1.00 15.00 C ATOM 246 O TYR A 247 -0.878 -1.975 -1.151 1.00 15.00 O ATOM 247 CB TYR A 247 -3.053 0.147 -2.072 1.00 15.00 C ATOM 248 CG TYR A 247 -3.851 -1.024 -1.528 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.366 -2.000 -2.376 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.091 -1.153 -0.164 1.00 15.00 C ATOM 251 CE1 TYR A 247 -5.091 -3.066 -1.882 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.814 -2.222 0.335 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.307 -3.173 -0.525 1.00 15.00 C ATOM 254 OH TYR A 247 -6.016 -4.236 -0.024 1.00 15.00 O ATOM 0 H TYR A 247 -1.841 -2.137 -3.407 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.176 0.694 -2.971 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -2.947 0.893 -1.285 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -3.621 0.612 -2.878 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.195 -1.922 -3.440 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.707 -0.407 0.516 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.487 -3.812 -2.555 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.990 -2.308 1.397 1.00 15.00 H new ATOM 0 HH TYR A 247 -6.075 -4.159 0.951 1.00 15.00 H new ATOM 264 N TYR A 248 0.063 0.051 -0.874 1.00 15.00 N ATOM 265 CA TYR A 248 0.927 -0.374 0.214 1.00 15.00 C ATOM 266 C TYR A 248 0.253 -0.169 1.559 1.00 15.00 C ATOM 267 O TYR A 248 -0.138 0.949 1.907 1.00 15.00 O ATOM 268 CB TYR A 248 2.248 0.400 0.187 1.00 15.00 C ATOM 269 CG TYR A 248 3.183 -0.063 -0.900 1.00 15.00 C ATOM 270 CD1 TYR A 248 3.999 -1.164 -0.699 1.00 15.00 C ATOM 271 CD2 TYR A 248 3.239 0.584 -2.126 1.00 15.00 C ATOM 272 CE1 TYR A 248 4.842 -1.611 -1.693 1.00 15.00 C ATOM 273 CE2 TYR A 248 4.075 0.136 -3.127 1.00 15.00 C ATOM 274 CZ TYR A 248 4.871 -0.960 -2.909 1.00 15.00 C ATOM 275 OH TYR A 248 5.693 -1.414 -3.913 1.00 15.00 O ATOM 0 H TYR A 248 0.162 1.034 -1.129 1.00 15.00 H new ATOM 0 HA TYR A 248 1.127 -1.437 0.078 1.00 15.00 H new ATOM 0 HB2 TYR A 248 2.038 1.461 0.050 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.743 0.296 1.152 1.00 15.00 H new ATOM 0 HD1 TYR A 248 3.974 -1.679 0.250 1.00 15.00 H new ATOM 0 HD2 TYR A 248 2.619 1.451 -2.299 1.00 15.00 H new ATOM 0 HE1 TYR A 248 5.477 -2.467 -1.521 1.00 15.00 H new ATOM 0 HE2 TYR A 248 4.103 0.646 -4.079 1.00 15.00 H new ATOM 0 HH TYR A 248 6.149 -2.230 -3.619 1.00 15.00 H new ATOM 285 N ILE A 249 0.112 -1.250 2.306 1.00 15.00 N ATOM 286 CA ILE A 249 -0.393 -1.177 3.660 1.00 15.00 C ATOM 287 C ILE A 249 0.769 -1.208 4.645 1.00 15.00 C ATOM 288 O ILE A 249 1.504 -2.196 4.728 1.00 15.00 O ATOM 289 CB ILE A 249 -1.385 -2.324 3.965 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.838 -3.668 3.466 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.740 -2.025 3.338 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.753 -4.844 3.739 1.00 15.00 C ATOM 0 H ILE A 249 0.343 -2.193 1.993 1.00 15.00 H new ATOM 0 HA ILE A 249 -0.937 -0.238 3.766 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.510 -2.396 5.045 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.660 -3.600 2.393 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.127 -3.854 3.938 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.431 -2.839 3.559 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.133 -1.094 3.747 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.628 -1.927 2.258 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -1.296 -5.757 3.357 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.912 -4.940 4.813 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.711 -4.683 3.244 1.00 15.00 H new ATOM 304 N ASN A 250 0.937 -0.123 5.385 1.00 15.00 N ATOM 305 CA ASN A 250 2.070 0.015 6.288 1.00 15.00 C ATOM 306 C ASN A 250 1.693 -0.549 7.660 1.00 15.00 C ATOM 307 O ASN A 250 0.892 0.067 8.366 1.00 15.00 O ATOM 308 CB ASN A 250 2.453 1.493 6.434 1.00 15.00 C ATOM 309 CG ASN A 250 3.719 1.720 7.249 1.00 15.00 C ATOM 310 OD1 ASN A 250 4.058 0.948 8.143 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.424 2.800 6.952 1.00 15.00 N ATOM 0 H ASN A 250 0.303 0.676 5.378 1.00 15.00 H new ATOM 0 HA ASN A 250 2.920 -0.533 5.881 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.588 1.924 5.442 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.628 2.028 6.904 1.00 15.00 H new ATOM 0 HD21 ASN A 250 5.276 3.012 7.471 1.00 15.00 H new ATOM 0 HD22 ASN A 250 4.115 3.421 6.204 1.00 15.00 H new ATOM 318 N HIS A 251 2.246 -1.714 8.038 1.00 15.00 N ATOM 319 CA HIS A 251 1.865 -2.369 9.278 1.00 15.00 C ATOM 320 C HIS A 251 2.565 -1.742 10.476 1.00 15.00 C ATOM 321 O HIS A 251 2.222 -2.025 11.620 1.00 15.00 O ATOM 322 CB HIS A 251 2.179 -3.868 9.209 1.00 15.00 C ATOM 323 CG HIS A 251 1.252 -4.640 8.316 1.00 15.00 C ATOM 324 ND1 HIS A 251 0.007 -5.119 8.545 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 1.564 -5.006 7.019 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 -0.405 -5.753 7.402 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 0.551 -5.669 6.498 1.00 15.00 N flip ATOM 0 H HIS A 251 2.954 -2.211 7.498 1.00 15.00 H new ATOM 0 HA HIS A 251 0.791 -2.235 9.407 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.202 -4.000 8.856 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.132 -4.286 10.214 1.00 15.00 H new ATOM 0 HD2 HIS A 251 2.492 -4.783 6.513 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -1.358 -6.242 7.264 1.00 15.00 H new ATOM 0 HE2 HIS A 251 0.513 -6.053 5.554 1.00 15.00 H new ATOM 336 N LYS A 252 3.552 -0.901 10.213 1.00 15.00 N ATOM 337 CA LYS A 252 4.285 -0.241 11.285 1.00 15.00 C ATOM 338 C LYS A 252 3.638 1.085 11.677 1.00 15.00 C ATOM 339 O LYS A 252 3.552 1.413 12.859 1.00 15.00 O ATOM 340 CB LYS A 252 5.739 -0.001 10.884 1.00 15.00 C ATOM 341 CG LYS A 252 6.495 -1.270 10.539 1.00 15.00 C ATOM 342 CD LYS A 252 7.970 -0.987 10.299 1.00 15.00 C ATOM 343 CE LYS A 252 8.733 -2.256 9.957 1.00 15.00 C ATOM 344 NZ LYS A 252 8.545 -3.313 10.984 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.864 -0.659 9.273 1.00 15.00 H new ATOM 0 HA LYS A 252 4.256 -0.907 12.147 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.764 0.670 10.026 1.00 15.00 H new ATOM 0 HB3 LYS A 252 6.253 0.506 11.701 1.00 15.00 H new ATOM 0 HG2 LYS A 252 6.388 -1.991 11.349 1.00 15.00 H new ATOM 0 HG3 LYS A 252 6.060 -1.724 9.649 1.00 15.00 H new ATOM 0 HD2 LYS A 252 8.076 -0.268 9.487 1.00 15.00 H new ATOM 0 HD3 LYS A 252 8.403 -0.530 11.189 1.00 15.00 H new ATOM 0 HE2 LYS A 252 8.401 -2.629 8.988 1.00 15.00 H new ATOM 0 HE3 LYS A 252 9.794 -2.027 9.863 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 9.243 -4.070 10.835 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 8.675 -2.904 11.931 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 7.586 -3.707 10.906 1.00 15.00 H new ATOM 358 N ASN A 253 3.208 1.855 10.682 1.00 15.00 N ATOM 359 CA ASN A 253 2.628 3.174 10.930 1.00 15.00 C ATOM 360 C ASN A 253 1.113 3.159 10.783 1.00 15.00 C ATOM 361 O ASN A 253 0.454 4.167 11.051 1.00 15.00 O ATOM 362 CB ASN A 253 3.225 4.214 9.978 1.00 15.00 C ATOM 363 CG ASN A 253 4.692 4.486 10.247 1.00 15.00 C ATOM 364 OD1 ASN A 253 5.573 3.831 9.686 1.00 15.00 O ATOM 365 ND2 ASN A 253 4.964 5.456 11.107 1.00 15.00 N ATOM 0 H ASN A 253 3.249 1.591 9.698 1.00 15.00 H new ATOM 0 HA ASN A 253 2.870 3.443 11.958 1.00 15.00 H new ATOM 0 HB2 ASN A 253 3.107 3.869 8.951 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.665 5.145 10.068 1.00 15.00 H new ATOM 0 HD21 ASN A 253 5.933 5.685 11.327 1.00 15.00 H new ATOM 0 HD22 ASN A 253 4.204 5.974 11.549 1.00 15.00 H new ATOM 372 N LYS A 254 0.569 2.022 10.341 1.00 15.00 N ATOM 373 CA LYS A 254 -0.877 1.862 10.173 1.00 15.00 C ATOM 374 C LYS A 254 -1.383 2.808 9.077 1.00 15.00 C ATOM 375 O LYS A 254 -2.528 3.265 9.096 1.00 15.00 O ATOM 376 CB LYS A 254 -1.581 2.136 11.510 1.00 15.00 C ATOM 377 CG LYS A 254 -3.019 1.657 11.569 1.00 15.00 C ATOM 378 CD LYS A 254 -3.626 1.902 12.934 1.00 15.00 C ATOM 379 CE LYS A 254 -5.051 1.386 13.011 1.00 15.00 C ATOM 380 NZ LYS A 254 -5.676 1.693 14.324 1.00 15.00 N1+ ATOM 0 H LYS A 254 1.112 1.195 10.092 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.102 0.840 9.867 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.017 1.655 12.309 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -1.559 3.208 11.705 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -3.607 2.172 10.810 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.060 0.593 11.336 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -3.019 1.413 13.696 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -3.612 2.970 13.153 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -5.644 1.833 12.213 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -5.057 0.308 12.848 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -6.649 1.325 14.340 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -5.125 1.246 15.084 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -5.693 2.723 14.468 1.00 15.00 H new ATOM 394 N THR A 255 -0.539 3.032 8.079 1.00 15.00 N ATOM 395 CA THR A 255 -0.807 4.040 7.059 1.00 15.00 C ATOM 396 C THR A 255 -0.894 3.427 5.657 1.00 15.00 C ATOM 397 O THR A 255 -0.284 2.393 5.391 1.00 15.00 O ATOM 398 CB THR A 255 0.265 5.146 7.075 1.00 15.00 C ATOM 399 OG1 THR A 255 1.576 4.568 7.092 1.00 15.00 O ATOM 400 CG2 THR A 255 0.088 6.049 8.285 1.00 15.00 C ATOM 0 H THR A 255 0.339 2.529 7.953 1.00 15.00 H new ATOM 0 HA THR A 255 -1.775 4.479 7.300 1.00 15.00 H new ATOM 0 HB THR A 255 0.149 5.744 6.171 1.00 15.00 H new ATOM 0 HG1 THR A 255 2.248 5.281 7.100 1.00 15.00 H new ATOM 0 HG21 THR A 255 0.855 6.823 8.277 1.00 15.00 H new ATOM 0 HG22 THR A 255 -0.897 6.514 8.251 1.00 15.00 H new ATOM 0 HG23 THR A 255 0.179 5.458 9.196 1.00 15.00 H new ATOM 408 N THR A 256 -1.685 4.037 4.775 1.00 15.00 N ATOM 409 CA THR A 256 -1.845 3.528 3.417 1.00 15.00 C ATOM 410 C THR A 256 -1.295 4.521 2.385 1.00 15.00 C ATOM 411 O THR A 256 -1.477 5.733 2.515 1.00 15.00 O ATOM 412 CB THR A 256 -3.332 3.250 3.111 1.00 15.00 C ATOM 413 OG1 THR A 256 -3.967 2.691 4.269 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.473 2.280 1.946 1.00 15.00 C ATOM 0 H THR A 256 -2.222 4.880 4.977 1.00 15.00 H new ATOM 0 HA THR A 256 -1.281 2.598 3.349 1.00 15.00 H new ATOM 0 HB THR A 256 -3.809 4.193 2.843 1.00 15.00 H new ATOM 0 HG1 THR A 256 -4.911 2.517 4.072 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.530 2.099 1.749 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.006 2.707 1.058 1.00 15.00 H new ATOM 0 HG23 THR A 256 -2.984 1.338 2.196 1.00 15.00 H new ATOM 422 N SER A 257 -0.591 4.002 1.386 1.00 15.00 N ATOM 423 CA SER A 257 -0.094 4.805 0.269 1.00 15.00 C ATOM 424 C SER A 257 -0.025 3.934 -0.981 1.00 15.00 C ATOM 425 O SER A 257 0.441 2.807 -0.906 1.00 15.00 O ATOM 426 CB SER A 257 1.285 5.382 0.601 1.00 15.00 C ATOM 427 OG SER A 257 1.218 6.238 1.732 1.00 15.00 O ATOM 0 H SER A 257 -0.347 3.013 1.325 1.00 15.00 H new ATOM 0 HA SER A 257 -0.773 5.638 0.089 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.986 4.570 0.796 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.668 5.935 -0.256 1.00 15.00 H new ATOM 0 HG SER A 257 1.901 5.974 2.383 1.00 15.00 H new ATOM 433 N TRP A 258 -0.456 4.465 -2.121 1.00 15.00 N ATOM 434 CA TRP A 258 -0.616 3.663 -3.338 1.00 15.00 C ATOM 435 C TRP A 258 0.694 3.016 -3.805 1.00 15.00 C ATOM 436 O TRP A 258 0.864 1.802 -3.710 1.00 15.00 O ATOM 437 CB TRP A 258 -1.189 4.520 -4.470 1.00 15.00 C ATOM 438 CG TRP A 258 -2.644 4.848 -4.314 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.183 6.055 -3.968 1.00 15.00 C ATOM 440 CD2 TRP A 258 -3.748 3.957 -4.512 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.555 5.968 -3.942 1.00 15.00 N ATOM 442 CE2 TRP A 258 -4.925 4.690 -4.273 1.00 15.00 C ATOM 443 CE3 TRP A 258 -3.853 2.611 -4.869 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.191 4.119 -4.383 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.111 2.047 -4.976 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.263 2.801 -4.735 1.00 15.00 C ATOM 0 H TRP A 258 -0.702 5.449 -2.232 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.308 2.859 -3.087 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -0.623 5.449 -4.530 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.045 3.997 -5.416 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -2.615 6.947 -3.747 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.193 6.730 -3.714 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -2.968 2.021 -5.058 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.084 4.698 -4.197 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.205 1.007 -5.250 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.231 2.331 -4.829 1.00 15.00 H new ATOM 457 N LEU A 259 1.617 3.833 -4.289 1.00 15.00 N ATOM 458 CA LEU A 259 2.824 3.337 -4.945 1.00 15.00 C ATOM 459 C LEU A 259 4.088 3.721 -4.197 1.00 15.00 C ATOM 460 O LEU A 259 4.083 4.654 -3.393 1.00 15.00 O ATOM 461 CB LEU A 259 2.894 3.795 -6.399 1.00 15.00 C ATOM 462 CG LEU A 259 2.211 2.846 -7.385 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.393 3.334 -8.814 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.764 1.432 -7.220 1.00 15.00 C ATOM 0 H LEU A 259 1.555 4.850 -4.241 1.00 15.00 H new ATOM 0 HA LEU A 259 2.761 2.249 -4.932 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.434 4.780 -6.481 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.940 3.907 -6.684 1.00 15.00 H new ATOM 0 HG LEU A 259 1.143 2.828 -7.170 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.900 2.645 -9.499 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.954 4.326 -8.918 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.456 3.381 -9.050 1.00 15.00 H new ATOM 0 HD21 LEU A 259 2.271 0.764 -7.926 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.837 1.436 -7.412 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.579 1.085 -6.203 1.00 15.00 H new ATOM 476 N ASP A 260 5.165 2.992 -4.489 1.00 15.00 N ATOM 477 CA ASP A 260 6.408 3.065 -3.726 1.00 15.00 C ATOM 478 C ASP A 260 7.001 4.468 -3.728 1.00 15.00 C ATOM 479 O ASP A 260 7.439 4.989 -4.756 1.00 15.00 O ATOM 480 CB ASP A 260 7.427 2.068 -4.292 1.00 15.00 C ATOM 481 CG ASP A 260 8.828 2.248 -3.729 1.00 15.00 C ATOM 482 OD1 ASP A 260 8.963 2.707 -2.573 1.00 15.00 O ATOM 483 OD2 ASP A 260 9.794 1.911 -4.443 1.00 15.00 O1- ATOM 0 H ASP A 260 5.198 2.331 -5.265 1.00 15.00 H new ATOM 0 HA ASP A 260 6.174 2.809 -2.693 1.00 15.00 H new ATOM 0 HB2 ASP A 260 7.087 1.054 -4.082 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.463 2.174 -5.376 1.00 15.00 H new ATOM 488 N PRO A 261 6.999 5.085 -2.542 1.00 15.00 N ATOM 489 CA PRO A 261 7.501 6.433 -2.324 1.00 15.00 C ATOM 490 C PRO A 261 9.019 6.493 -2.206 1.00 15.00 C ATOM 491 O PRO A 261 9.600 7.573 -2.140 1.00 15.00 O ATOM 492 CB PRO A 261 6.839 6.846 -1.018 1.00 15.00 C ATOM 493 CG PRO A 261 6.638 5.579 -0.271 1.00 15.00 C ATOM 494 CD PRO A 261 6.487 4.488 -1.295 1.00 15.00 C ATOM 0 HA PRO A 261 7.271 7.090 -3.163 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.468 7.538 -0.458 1.00 15.00 H new ATOM 0 HB3 PRO A 261 5.891 7.352 -1.199 1.00 15.00 H new ATOM 0 HG2 PRO A 261 7.485 5.379 0.385 1.00 15.00 H new ATOM 0 HG3 PRO A 261 5.753 5.640 0.362 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.055 3.600 -1.017 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.446 4.181 -1.399 1.00 15.00 H new ATOM 502 N ARG A 262 9.662 5.339 -2.114 1.00 15.00 N ATOM 503 CA ARG A 262 11.109 5.301 -1.992 1.00 15.00 C ATOM 504 C ARG A 262 11.754 5.566 -3.355 1.00 15.00 C ATOM 505 O ARG A 262 12.943 5.872 -3.450 1.00 15.00 O ATOM 506 CB ARG A 262 11.559 3.962 -1.395 1.00 15.00 C ATOM 507 CG ARG A 262 13.036 3.905 -1.035 1.00 15.00 C ATOM 508 CD ARG A 262 13.352 2.678 -0.198 1.00 15.00 C ATOM 509 NE ARG A 262 14.757 2.621 0.204 1.00 15.00 N ATOM 510 CZ ARG A 262 15.266 1.678 0.993 1.00 15.00 C ATOM 511 NH1 ARG A 262 14.498 0.693 1.444 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 16.550 1.720 1.323 1.00 15.00 N ATOM 0 H ARG A 262 9.209 4.425 -2.121 1.00 15.00 H new ATOM 0 HA ARG A 262 11.437 6.086 -1.311 1.00 15.00 H new ATOM 0 HB2 ARG A 262 10.970 3.760 -0.500 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.339 3.167 -2.108 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.634 3.891 -1.946 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.314 4.804 -0.485 1.00 15.00 H new ATOM 0 HD2 ARG A 262 12.723 2.677 0.692 1.00 15.00 H new ATOM 0 HD3 ARG A 262 13.103 1.781 -0.765 1.00 15.00 H new ATOM 0 HE ARG A 262 15.384 3.348 -0.141 1.00 15.00 H new ATOM 0 HH11 ARG A 262 13.512 0.656 1.186 1.00 15.00 H new ATOM 0 HH12 ARG A 262 14.894 -0.027 2.048 1.00 15.00 H new ATOM 0 HH21 ARG A 262 17.142 2.473 0.972 1.00 15.00 H new ATOM 0 HH22 ARG A 262 16.945 1.000 1.927 1.00 15.00 H new ATOM 526 N LEU A 263 10.958 5.435 -4.413 1.00 15.00 N ATOM 527 CA LEU A 263 11.385 5.834 -5.750 1.00 15.00 C ATOM 528 C LEU A 263 11.250 7.345 -5.937 1.00 15.00 C ATOM 529 O LEU A 263 11.718 7.902 -6.933 1.00 15.00 O ATOM 530 CB LEU A 263 10.574 5.110 -6.825 1.00 15.00 C ATOM 531 CG LEU A 263 10.721 3.588 -6.850 1.00 15.00 C ATOM 532 CD1 LEU A 263 9.919 3.001 -7.997 1.00 15.00 C ATOM 533 CD2 LEU A 263 12.186 3.188 -6.964 1.00 15.00 C ATOM 0 H LEU A 263 10.012 5.055 -4.370 1.00 15.00 H new ATOM 0 HA LEU A 263 12.434 5.556 -5.855 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.521 5.353 -6.686 1.00 15.00 H new ATOM 0 HB3 LEU A 263 10.865 5.501 -7.800 1.00 15.00 H new ATOM 0 HG LEU A 263 10.333 3.190 -5.913 1.00 15.00 H new ATOM 0 HD11 LEU A 263 10.033 1.917 -8.003 1.00 15.00 H new ATOM 0 HD12 LEU A 263 8.866 3.255 -7.872 1.00 15.00 H new ATOM 0 HD13 LEU A 263 10.281 3.409 -8.941 1.00 15.00 H new ATOM 0 HD21 LEU A 263 12.266 2.101 -6.980 1.00 15.00 H new ATOM 0 HD22 LEU A 263 12.604 3.596 -7.884 1.00 15.00 H new ATOM 0 HD23 LEU A 263 12.738 3.580 -6.110 1.00 15.00 H new ATOM 545 N ASP A 264 10.585 7.994 -4.980 1.00 15.00 N ATOM 546 CA ASP A 264 10.311 9.434 -5.051 1.00 15.00 C ATOM 547 C ASP A 264 11.590 10.271 -5.195 1.00 15.00 C ATOM 548 O ASP A 264 11.646 11.163 -6.042 1.00 15.00 O ATOM 549 CB ASP A 264 9.503 9.899 -3.831 1.00 15.00 C ATOM 550 CG ASP A 264 9.043 11.338 -3.932 1.00 15.00 C ATOM 551 OD1 ASP A 264 9.781 12.243 -3.491 1.00 15.00 O1- ATOM 552 OD2 ASP A 264 7.926 11.570 -4.426 1.00 15.00 O ATOM 0 H ASP A 264 10.223 7.543 -4.140 1.00 15.00 H new ATOM 0 HA ASP A 264 9.718 9.594 -5.951 1.00 15.00 H new ATOM 0 HB2 ASP A 264 8.632 9.254 -3.713 1.00 15.00 H new ATOM 0 HB3 ASP A 264 10.111 9.781 -2.934 1.00 15.00 H new ATOM 557 N PRO A 265 12.615 10.032 -4.349 1.00 15.00 N ATOM 558 CA PRO A 265 13.928 10.671 -4.491 1.00 15.00 C ATOM 559 C PRO A 265 14.646 10.219 -5.760 1.00 15.00 C ATOM 560 O PRO A 265 15.308 9.159 -5.731 1.00 15.00 O ATOM 561 CB PRO A 265 14.696 10.204 -3.249 1.00 15.00 C ATOM 562 CG PRO A 265 14.017 8.949 -2.834 1.00 15.00 C ATOM 563 CD PRO A 265 12.570 9.143 -3.180 1.00 15.00 C ATOM 564 OXT PRO A 265 14.538 10.921 -6.788 1.00 15.00 O ATOM 0 HA PRO A 265 13.848 11.755 -4.570 1.00 15.00 H new ATOM 0 HB2 PRO A 265 15.747 10.029 -3.477 1.00 15.00 H new ATOM 0 HB3 PRO A 265 14.662 10.953 -2.458 1.00 15.00 H new ATOM 0 HG2 PRO A 265 14.433 8.087 -3.355 1.00 15.00 H new ATOM 0 HG3 PRO A 265 14.145 8.768 -1.767 1.00 15.00 H new ATOM 0 HD2 PRO A 265 12.082 8.197 -3.414 1.00 15.00 H new ATOM 0 HD3 PRO A 265 12.016 9.592 -2.355 1.00 15.00 H new ATOM 573 N SER B 206 -7.244 10.264 -5.216 1.00 15.00 N ATOM 574 CA SER B 206 -8.146 9.206 -4.719 1.00 15.00 C ATOM 575 C SER B 206 -7.577 8.561 -3.459 1.00 15.00 C ATOM 576 O SER B 206 -6.476 8.004 -3.484 1.00 15.00 O ATOM 577 CB SER B 206 -8.341 8.149 -5.805 1.00 15.00 C ATOM 578 OG SER B 206 -8.722 8.751 -7.032 1.00 15.00 O ATOM 0 HA SER B 206 -9.108 9.653 -4.470 1.00 15.00 H new ATOM 0 HB2 SER B 206 -7.417 7.587 -5.942 1.00 15.00 H new ATOM 0 HB3 SER B 206 -9.104 7.436 -5.492 1.00 15.00 H new ATOM 0 HG SER B 206 -8.235 9.593 -7.148 1.00 15.00 H new ATOM 586 N PRO B 207 -8.319 8.636 -2.340 1.00 15.00 N ATOM 587 CA PRO B 207 -7.909 8.032 -1.066 1.00 15.00 C ATOM 588 C PRO B 207 -7.853 6.508 -1.152 1.00 15.00 C ATOM 589 O PRO B 207 -8.790 5.873 -1.638 1.00 15.00 O ATOM 590 CB PRO B 207 -9.004 8.473 -0.081 1.00 15.00 C ATOM 591 CG PRO B 207 -9.707 9.603 -0.755 1.00 15.00 C ATOM 592 CD PRO B 207 -9.615 9.320 -2.223 1.00 15.00 C ATOM 0 HA PRO B 207 -6.908 8.346 -0.769 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.691 7.655 0.135 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.574 8.788 0.870 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -10.746 9.665 -0.433 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -9.240 10.557 -0.510 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -10.437 8.692 -2.566 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -9.645 10.235 -2.814 1.00 15.00 H new ATOM 600 N PRO B 208 -6.751 5.904 -0.683 1.00 15.00 N ATOM 601 CA PRO B 208 -6.565 4.453 -0.721 1.00 15.00 C ATOM 602 C PRO B 208 -7.463 3.740 0.289 1.00 15.00 C ATOM 603 O PRO B 208 -7.749 4.281 1.361 1.00 15.00 O ATOM 604 CB PRO B 208 -5.082 4.270 -0.352 1.00 15.00 C ATOM 605 CG PRO B 208 -4.484 5.635 -0.421 1.00 15.00 C ATOM 606 CD PRO B 208 -5.597 6.571 -0.072 1.00 15.00 C ATOM 0 HA PRO B 208 -6.825 4.028 -1.691 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.975 3.845 0.646 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.586 3.589 -1.044 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.652 5.736 0.276 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -4.093 5.843 -1.417 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.713 6.684 1.006 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.437 7.568 -0.482 1.00 15.00 H new ATOM 614 N PRO B 209 -7.903 2.512 -0.041 1.00 15.00 N ATOM 615 CA PRO B 209 -8.765 1.699 0.829 1.00 15.00 C ATOM 616 C PRO B 209 -8.222 1.585 2.252 1.00 15.00 C ATOM 617 O PRO B 209 -7.011 1.477 2.453 1.00 15.00 O ATOM 618 CB PRO B 209 -8.770 0.318 0.151 1.00 15.00 C ATOM 619 CG PRO B 209 -7.697 0.372 -0.884 1.00 15.00 C ATOM 620 CD PRO B 209 -7.594 1.811 -1.290 1.00 15.00 C ATOM 0 HA PRO B 209 -9.755 2.141 0.935 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.576 -0.474 0.874 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.739 0.107 -0.301 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.750 0.010 -0.485 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.945 -0.259 -1.738 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.599 2.059 -1.660 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.300 2.061 -2.082 1.00 15.00 H new ATOM 628 N PRO B 210 -9.123 1.601 3.252 1.00 15.00 N ATOM 629 CA PRO B 210 -8.753 1.523 4.669 1.00 15.00 C ATOM 630 C PRO B 210 -7.781 0.384 4.968 1.00 15.00 C ATOM 631 O PRO B 210 -8.001 -0.761 4.574 1.00 15.00 O ATOM 632 CB PRO B 210 -10.088 1.282 5.371 1.00 15.00 C ATOM 633 CG PRO B 210 -11.098 1.903 4.473 1.00 15.00 C ATOM 634 CD PRO B 210 -10.586 1.704 3.074 1.00 15.00 C ATOM 0 HA PRO B 210 -8.234 2.424 4.998 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -10.279 0.217 5.507 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -10.104 1.737 6.361 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -12.074 1.436 4.601 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -11.220 2.963 4.697 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.999 0.803 2.620 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.853 2.539 2.426 1.00 15.00 H new ATOM 642 N TYR B 211 -6.720 0.715 5.688 1.00 15.00 N ATOM 643 CA TYR B 211 -5.668 -0.238 6.031 1.00 15.00 C ATOM 644 C TYR B 211 -6.168 -1.341 6.978 1.00 15.00 C ATOM 645 O TYR B 211 -5.479 -2.338 7.204 1.00 15.00 O ATOM 646 CB TYR B 211 -4.480 0.530 6.640 1.00 15.00 C ATOM 647 CG TYR B 211 -3.554 -0.292 7.511 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.633 -1.176 6.961 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.608 -0.180 8.892 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.798 -1.925 7.768 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.777 -0.921 9.703 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.875 -1.793 9.138 1.00 15.00 C ATOM 653 OH TYR B 211 -1.046 -2.534 9.947 1.00 15.00 O ATOM 0 H TYR B 211 -6.561 1.654 6.053 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.347 -0.746 5.122 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.897 0.966 5.829 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.870 1.358 7.233 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.569 -1.279 5.888 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -4.316 0.502 9.341 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -1.089 -2.610 7.328 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.833 -0.818 10.777 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.733 -3.324 9.459 1.00 15.00 H new ATOM 663 N SER B 212 -7.366 -1.175 7.522 1.00 15.00 N ATOM 664 CA SER B 212 -7.890 -2.135 8.480 1.00 15.00 C ATOM 665 C SER B 212 -8.129 -3.492 7.810 1.00 15.00 C ATOM 666 O SER B 212 -7.733 -4.530 8.346 1.00 15.00 O ATOM 667 CB SER B 212 -9.170 -1.610 9.135 1.00 15.00 C ATOM 668 OG SER B 212 -9.264 -2.041 10.484 1.00 15.00 O ATOM 0 H SER B 212 -7.987 -0.392 7.318 1.00 15.00 H new ATOM 0 HA SER B 212 -7.147 -2.273 9.266 1.00 15.00 H new ATOM 0 HB2 SER B 212 -9.183 -0.521 9.096 1.00 15.00 H new ATOM 0 HB3 SER B 212 -10.038 -1.959 8.576 1.00 15.00 H new ATOM 0 HG SER B 212 -10.089 -1.692 10.882 1.00 15.00 H new ATOM 674 N ARG B 213 -8.800 -3.499 6.659 1.00 15.00 N ATOM 675 CA ARG B 213 -8.949 -4.725 5.888 1.00 15.00 C ATOM 676 C ARG B 213 -9.061 -4.435 4.391 1.00 15.00 C ATOM 677 O ARG B 213 -9.333 -3.307 3.984 1.00 15.00 O ATOM 678 CB ARG B 213 -10.134 -5.564 6.358 1.00 15.00 C ATOM 679 CG ARG B 213 -9.934 -7.040 6.051 1.00 15.00 C ATOM 680 CD ARG B 213 -8.918 -7.678 6.989 1.00 15.00 C ATOM 681 NE ARG B 213 -9.352 -7.654 8.383 1.00 15.00 N ATOM 682 CZ ARG B 213 -8.895 -8.487 9.319 1.00 15.00 C ATOM 683 NH1 ARG B 213 -7.985 -9.405 9.018 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -9.351 -8.390 10.560 1.00 15.00 N ATOM 0 H ARG B 213 -9.243 -2.678 6.246 1.00 15.00 H new ATOM 0 HA ARG B 213 -8.044 -5.308 6.059 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.272 -5.431 7.431 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -11.045 -5.211 5.874 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -10.887 -7.562 6.137 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -9.600 -7.155 5.020 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -8.744 -8.710 6.684 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -7.966 -7.154 6.899 1.00 15.00 H new ATOM 0 HE ARG B 213 -10.046 -6.959 8.657 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -7.630 -9.477 8.065 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -7.641 -10.038 9.740 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -10.047 -7.682 10.794 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -9.006 -9.024 11.281 1.00 15.00 H new ATOM 698 N TYR B 214 -8.895 -5.480 3.588 1.00 15.00 N ATOM 699 CA TYR B 214 -8.708 -5.348 2.146 1.00 15.00 C ATOM 700 C TYR B 214 -10.041 -5.373 1.408 1.00 15.00 C ATOM 701 O TYR B 214 -11.001 -6.002 1.857 1.00 15.00 O ATOM 702 CB TYR B 214 -7.822 -6.499 1.640 1.00 15.00 C ATOM 703 CG TYR B 214 -6.815 -6.974 2.662 1.00 15.00 C ATOM 704 CD1 TYR B 214 -6.122 -6.069 3.449 1.00 15.00 C ATOM 705 CD2 TYR B 214 -6.582 -8.329 2.860 1.00 15.00 C ATOM 706 CE1 TYR B 214 -5.232 -6.489 4.403 1.00 15.00 C ATOM 707 CE2 TYR B 214 -5.681 -8.762 3.814 1.00 15.00 C ATOM 708 CZ TYR B 214 -5.010 -7.837 4.583 1.00 15.00 C ATOM 709 OH TYR B 214 -4.121 -8.260 5.545 1.00 15.00 O ATOM 0 H TYR B 214 -8.886 -6.445 3.918 1.00 15.00 H new ATOM 0 HA TYR B 214 -8.229 -4.389 1.950 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -8.457 -7.336 1.350 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -7.294 -6.174 0.744 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -6.286 -5.011 3.308 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -7.112 -9.054 2.260 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.707 -5.767 5.011 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -5.504 -9.818 3.956 1.00 15.00 H new ATOM 0 HH TYR B 214 -4.080 -9.239 5.545 1.00 15.00 H new ATOM 719 N PRO B 215 -10.094 -4.715 0.240 1.00 15.00 N ATOM 720 CA PRO B 215 -11.283 -4.636 -0.588 1.00 15.00 C ATOM 721 C PRO B 215 -11.363 -5.811 -1.561 1.00 15.00 C ATOM 722 O PRO B 215 -10.389 -6.543 -1.746 1.00 15.00 O ATOM 723 CB PRO B 215 -11.092 -3.310 -1.343 1.00 15.00 C ATOM 724 CG PRO B 215 -9.643 -2.930 -1.184 1.00 15.00 C ATOM 725 CD PRO B 215 -8.976 -4.017 -0.390 1.00 15.00 C ATOM 0 HA PRO B 215 -12.207 -4.676 -0.011 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -11.350 -3.423 -2.396 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.743 -2.536 -0.937 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -9.167 -2.819 -2.158 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.552 -1.971 -0.674 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -8.396 -4.683 -1.029 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.289 -3.609 0.351 1.00 15.00 H new