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 : no HD1:sc= 0 X(o=-2,f=-1.8) USER MOD Set 1.2: B 211 TYR OH : rot 180:sc= -2.02! USER MOD Single : A 238 GLN : amide:sc= -1.32 K(o=-1.3,f=-2.3!) USER MOD Single : A 240 MET CE :methyl 159:sc= -0.161 (180deg=-0.705) USER MOD Single : A 241 THR OG1 : rot 93:sc= 1.07 USER MOD Single : A 242 GLN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 247 TYR OH : rot 130:sc= -1.72 USER MOD Single : A 248 TYR OH : rot -15:sc= -1.35 USER MOD Single : A 250 ASN : amide:sc= -1.28 K(o=-1.3,f=-9.8!) USER MOD Single : A 252 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0461) USER MOD Single : A 253 ASN :FLIP amide:sc=-0.00937 F(o=-2.5!,f=-0.0094) USER MOD Single : A 254 LYS NZ :NH3+ -158:sc= -0.0687 (180deg=-0.406) USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 THR OG1 : rot 150:sc= -0.0976 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot 28:sc= 0.0766 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 9.478 -1.783 -5.691 1.00 15.00 N ATOM 2 CA GLY A 230 10.927 -2.080 -5.580 1.00 15.00 C ATOM 3 C GLY A 230 11.320 -2.400 -4.159 1.00 15.00 C ATOM 4 O GLY A 230 10.607 -3.129 -3.474 1.00 15.00 O ATOM 0 HA2 GLY A 230 11.177 -2.922 -6.226 1.00 15.00 H new ATOM 0 HA3 GLY A 230 11.503 -1.225 -5.934 1.00 15.00 H new ATOM 10 N PRO A 231 12.461 -1.882 -3.685 1.00 15.00 N ATOM 11 CA PRO A 231 12.886 -2.044 -2.302 1.00 15.00 C ATOM 12 C PRO A 231 12.212 -1.026 -1.388 1.00 15.00 C ATOM 13 O PRO A 231 12.482 0.173 -1.469 1.00 15.00 O ATOM 14 CB PRO A 231 14.404 -1.804 -2.349 1.00 15.00 C ATOM 15 CG PRO A 231 14.735 -1.482 -3.778 1.00 15.00 C ATOM 16 CD PRO A 231 13.442 -1.116 -4.451 1.00 15.00 C ATOM 0 HA PRO A 231 12.621 -3.023 -1.903 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.689 -0.984 -1.690 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.948 -2.687 -2.013 1.00 15.00 H new ATOM 0 HG2 PRO A 231 15.447 -0.658 -3.834 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.198 -2.337 -4.270 1.00 15.00 H new ATOM 0 HD2 PRO A 231 13.248 -0.044 -4.403 1.00 15.00 H new ATOM 0 HD3 PRO A 231 13.440 -1.393 -5.505 1.00 15.00 H new ATOM 24 N LEU A 232 11.310 -1.500 -0.545 1.00 15.00 N ATOM 25 CA LEU A 232 10.560 -0.614 0.330 1.00 15.00 C ATOM 26 C LEU A 232 11.209 -0.478 1.691 1.00 15.00 C ATOM 27 O LEU A 232 12.021 -1.315 2.077 1.00 15.00 O ATOM 28 CB LEU A 232 9.084 -1.003 0.497 1.00 15.00 C ATOM 29 CG LEU A 232 8.219 -0.733 -0.719 1.00 15.00 C ATOM 30 CD1 LEU A 232 8.499 0.654 -1.263 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.432 -1.789 -1.788 1.00 15.00 C ATOM 0 H LEU A 232 11.080 -2.489 -0.448 1.00 15.00 H new ATOM 0 HA LEU A 232 10.581 0.351 -0.177 1.00 15.00 H new ATOM 0 HB2 LEU A 232 9.027 -2.064 0.739 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.672 -0.459 1.347 1.00 15.00 H new ATOM 0 HG LEU A 232 7.174 -0.781 -0.414 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.872 0.836 -2.136 1.00 15.00 H new ATOM 0 HD12 LEU A 232 8.278 1.397 -0.496 1.00 15.00 H new ATOM 0 HD13 LEU A 232 9.548 0.728 -1.548 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.799 -1.569 -2.648 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.477 -1.788 -2.097 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.173 -2.769 -1.388 1.00 15.00 H new ATOM 43 N PRO A 233 10.856 0.587 2.447 1.00 15.00 N ATOM 44 CA PRO A 233 11.377 0.819 3.811 1.00 15.00 C ATOM 45 C PRO A 233 11.044 -0.337 4.760 1.00 15.00 C ATOM 46 O PRO A 233 11.487 -0.357 5.912 1.00 15.00 O ATOM 47 CB PRO A 233 10.631 2.095 4.232 1.00 15.00 C ATOM 48 CG PRO A 233 10.398 2.788 2.944 1.00 15.00 C ATOM 49 CD PRO A 233 9.932 1.682 2.055 1.00 15.00 C ATOM 0 HA PRO A 233 12.463 0.902 3.841 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.695 1.865 4.741 1.00 15.00 H new ATOM 0 HB3 PRO A 233 11.225 2.702 4.915 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.650 3.575 3.037 1.00 15.00 H new ATOM 0 HG3 PRO A 233 11.307 3.256 2.566 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.888 1.423 2.233 1.00 15.00 H new ATOM 0 HD3 PRO A 233 10.021 1.937 0.999 1.00 15.00 H new ATOM 57 N ASP A 234 10.193 -1.244 4.268 1.00 15.00 N ATOM 58 CA ASP A 234 9.828 -2.492 4.953 1.00 15.00 C ATOM 59 C ASP A 234 8.711 -2.270 5.947 1.00 15.00 C ATOM 60 O ASP A 234 8.358 -3.165 6.716 1.00 15.00 O ATOM 61 CB ASP A 234 11.033 -3.155 5.636 1.00 15.00 C ATOM 62 CG ASP A 234 11.817 -4.043 4.694 1.00 15.00 C ATOM 63 OD1 ASP A 234 11.294 -5.108 4.308 1.00 15.00 O ATOM 64 OD2 ASP A 234 12.963 -3.695 4.345 1.00 15.00 O1- ATOM 0 H ASP A 234 9.730 -1.131 3.366 1.00 15.00 H new ATOM 0 HA ASP A 234 9.472 -3.176 4.182 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.691 -2.383 6.034 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.686 -3.746 6.483 1.00 15.00 H new ATOM 69 N GLY A 235 8.125 -1.088 5.894 1.00 15.00 N ATOM 70 CA GLY A 235 6.932 -0.826 6.656 1.00 15.00 C ATOM 71 C GLY A 235 5.701 -1.215 5.873 1.00 15.00 C ATOM 72 O GLY A 235 4.700 -1.646 6.444 1.00 15.00 O ATOM 0 H GLY A 235 8.458 -0.303 5.334 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.964 -1.382 7.593 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.885 0.232 6.915 1.00 15.00 H new ATOM 76 N TRP A 236 5.790 -1.103 4.549 1.00 15.00 N ATOM 77 CA TRP A 236 4.646 -1.348 3.686 1.00 15.00 C ATOM 78 C TRP A 236 4.912 -2.302 2.534 1.00 15.00 C ATOM 79 O TRP A 236 6.018 -2.386 2.000 1.00 15.00 O ATOM 80 CB TRP A 236 4.016 -0.051 3.169 1.00 15.00 C ATOM 81 CG TRP A 236 4.924 1.136 2.994 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.269 1.163 2.744 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.505 2.505 3.062 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.699 2.465 2.666 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.637 3.303 2.858 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.273 3.129 3.282 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.580 4.694 2.867 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.217 4.508 3.289 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.364 5.278 3.085 1.00 15.00 C ATOM 0 H TRP A 236 6.644 -0.844 4.055 1.00 15.00 H new ATOM 0 HA TRP A 236 3.931 -1.851 4.338 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.549 -0.263 2.207 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.218 0.233 3.855 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.897 0.292 2.626 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.660 2.760 2.492 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.381 2.542 3.444 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.466 5.291 2.707 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.270 5.000 3.455 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.289 6.355 3.100 1.00 15.00 H new ATOM 100 N GLU A 237 3.839 -2.992 2.163 1.00 15.00 N ATOM 101 CA GLU A 237 3.838 -4.022 1.142 1.00 15.00 C ATOM 102 C GLU A 237 2.843 -3.624 0.051 1.00 15.00 C ATOM 103 O GLU A 237 1.760 -3.124 0.364 1.00 15.00 O ATOM 104 CB GLU A 237 3.412 -5.338 1.805 1.00 15.00 C ATOM 105 CG GLU A 237 3.385 -6.536 0.881 1.00 15.00 C ATOM 106 CD GLU A 237 4.759 -6.907 0.375 1.00 15.00 C ATOM 107 OE1 GLU A 237 5.583 -7.373 1.187 1.00 15.00 O1- ATOM 108 OE2 GLU A 237 5.021 -6.732 -0.830 1.00 15.00 O ATOM 0 H GLU A 237 2.920 -2.842 2.580 1.00 15.00 H new ATOM 0 HA GLU A 237 4.824 -4.142 0.693 1.00 15.00 H new ATOM 0 HB2 GLU A 237 4.092 -5.549 2.630 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.419 -5.207 2.235 1.00 15.00 H new ATOM 0 HG2 GLU A 237 2.953 -7.387 1.407 1.00 15.00 H new ATOM 0 HG3 GLU A 237 2.734 -6.322 0.033 1.00 15.00 H new ATOM 115 N GLN A 238 3.180 -3.851 -1.212 1.00 15.00 N ATOM 116 CA GLN A 238 2.295 -3.455 -2.301 1.00 15.00 C ATOM 117 C GLN A 238 1.321 -4.590 -2.635 1.00 15.00 C ATOM 118 O GLN A 238 1.740 -5.656 -3.088 1.00 15.00 O ATOM 119 CB GLN A 238 3.097 -3.076 -3.550 1.00 15.00 C ATOM 120 CG GLN A 238 2.243 -2.517 -4.673 1.00 15.00 C ATOM 121 CD GLN A 238 2.978 -2.493 -5.997 1.00 15.00 C ATOM 122 OE1 GLN A 238 3.653 -1.520 -6.337 1.00 15.00 O ATOM 123 NE2 GLN A 238 2.850 -3.569 -6.757 1.00 15.00 N ATOM 0 H GLN A 238 4.047 -4.301 -1.506 1.00 15.00 H new ATOM 0 HA GLN A 238 1.730 -2.582 -1.974 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.852 -2.339 -3.277 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.628 -3.957 -3.912 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.339 -3.118 -4.773 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.927 -1.506 -4.417 1.00 15.00 H new ATOM 0 HE21 GLN A 238 2.282 -4.354 -6.438 1.00 15.00 H new ATOM 0 HE22 GLN A 238 3.320 -3.614 -7.661 1.00 15.00 H new ATOM 132 N ALA A 239 0.028 -4.374 -2.391 1.00 15.00 N ATOM 133 CA ALA A 239 -0.985 -5.364 -2.704 1.00 15.00 C ATOM 134 C ALA A 239 -1.813 -4.908 -3.896 1.00 15.00 C ATOM 135 O ALA A 239 -1.980 -3.710 -4.120 1.00 15.00 O ATOM 136 CB ALA A 239 -1.875 -5.610 -1.496 1.00 15.00 C ATOM 0 H ALA A 239 -0.336 -3.517 -1.976 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.492 -6.301 -2.963 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -2.630 -6.355 -1.746 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.269 -5.972 -0.665 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.365 -4.679 -1.209 1.00 15.00 H new ATOM 142 N MET A 240 -2.314 -5.857 -4.663 1.00 15.00 N ATOM 143 CA MET A 240 -3.095 -5.547 -5.849 1.00 15.00 C ATOM 144 C MET A 240 -4.566 -5.848 -5.607 1.00 15.00 C ATOM 145 O MET A 240 -4.921 -6.977 -5.271 1.00 15.00 O ATOM 146 CB MET A 240 -2.601 -6.364 -7.048 1.00 15.00 C ATOM 147 CG MET A 240 -1.181 -6.037 -7.499 1.00 15.00 C ATOM 148 SD MET A 240 0.091 -6.574 -6.336 1.00 15.00 S ATOM 149 CE MET A 240 -0.133 -8.350 -6.382 1.00 15.00 C ATOM 0 H MET A 240 -2.194 -6.854 -4.486 1.00 15.00 H new ATOM 0 HA MET A 240 -2.974 -4.486 -6.066 1.00 15.00 H new ATOM 0 HB2 MET A 240 -2.653 -7.423 -6.795 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.280 -6.203 -7.885 1.00 15.00 H new ATOM 0 HG2 MET A 240 -0.999 -6.507 -8.466 1.00 15.00 H new ATOM 0 HG3 MET A 240 -1.095 -4.960 -7.647 1.00 15.00 H new ATOM 0 HE1 MET A 240 0.776 -8.840 -6.033 1.00 15.00 H new ATOM 0 HE2 MET A 240 -0.966 -8.628 -5.737 1.00 15.00 H new ATOM 0 HE3 MET A 240 -0.345 -8.664 -7.404 1.00 15.00 H new ATOM 159 N THR A 241 -5.421 -4.850 -5.772 1.00 15.00 N ATOM 160 CA THR A 241 -6.848 -5.086 -5.688 1.00 15.00 C ATOM 161 C THR A 241 -7.382 -5.435 -7.067 1.00 15.00 C ATOM 162 O THR A 241 -6.869 -4.949 -8.086 1.00 15.00 O ATOM 163 CB THR A 241 -7.630 -3.886 -5.104 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.021 -4.216 -5.013 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.461 -2.635 -5.954 1.00 15.00 C ATOM 0 H THR A 241 -5.154 -3.884 -5.962 1.00 15.00 H new ATOM 0 HA THR A 241 -6.998 -5.917 -4.999 1.00 15.00 H new ATOM 0 HB THR A 241 -7.227 -3.677 -4.113 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.214 -4.575 -4.122 1.00 15.00 H new ATOM 0 HG21 THR A 241 -8.025 -1.815 -5.510 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.406 -2.366 -6.000 1.00 15.00 H new ATOM 0 HG23 THR A 241 -7.831 -2.827 -6.961 1.00 15.00 H new ATOM 173 N GLN A 242 -8.425 -6.259 -7.085 1.00 15.00 N ATOM 174 CA GLN A 242 -8.948 -6.844 -8.316 1.00 15.00 C ATOM 175 C GLN A 242 -9.528 -5.778 -9.243 1.00 15.00 C ATOM 176 O GLN A 242 -9.841 -6.052 -10.401 1.00 15.00 O ATOM 177 CB GLN A 242 -10.014 -7.889 -7.976 1.00 15.00 C ATOM 178 CG GLN A 242 -10.275 -8.887 -9.092 1.00 15.00 C ATOM 179 CD GLN A 242 -11.283 -9.949 -8.700 1.00 15.00 C ATOM 180 OE1 GLN A 242 -12.263 -9.576 -7.897 1.00 15.00 O flip ATOM 181 NE2 GLN A 242 -11.189 -11.095 -9.135 1.00 15.00 N flip ATOM 0 H GLN A 242 -8.932 -6.541 -6.246 1.00 15.00 H new ATOM 0 HA GLN A 242 -8.123 -7.323 -8.843 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -9.706 -8.431 -7.082 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -10.946 -7.378 -7.733 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -10.636 -8.356 -9.972 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -9.337 -9.367 -9.372 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -10.417 -11.344 -9.753 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -11.883 -11.797 -8.878 1.00 15.00 H new ATOM 190 N ASP A 243 -9.667 -4.562 -8.730 1.00 15.00 N ATOM 191 CA ASP A 243 -10.158 -3.447 -9.529 1.00 15.00 C ATOM 192 C ASP A 243 -9.049 -2.913 -10.439 1.00 15.00 C ATOM 193 O ASP A 243 -9.269 -2.029 -11.265 1.00 15.00 O ATOM 194 CB ASP A 243 -10.701 -2.342 -8.619 1.00 15.00 C ATOM 195 CG ASP A 243 -11.388 -1.234 -9.394 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.250 -1.546 -10.245 1.00 15.00 O1- ATOM 197 OD2 ASP A 243 -11.072 -0.052 -9.154 1.00 15.00 O ATOM 0 H ASP A 243 -9.446 -4.323 -7.763 1.00 15.00 H new ATOM 0 HA ASP A 243 -10.973 -3.799 -10.161 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.406 -2.775 -7.909 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.881 -1.920 -8.038 1.00 15.00 H new ATOM 202 N GLY A 244 -7.849 -3.466 -10.277 1.00 15.00 N ATOM 203 CA GLY A 244 -6.744 -3.128 -11.152 1.00 15.00 C ATOM 204 C GLY A 244 -5.833 -2.057 -10.581 1.00 15.00 C ATOM 205 O GLY A 244 -5.164 -1.343 -11.331 1.00 15.00 O ATOM 0 H GLY A 244 -7.624 -4.146 -9.550 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -6.158 -4.026 -11.350 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -7.139 -2.787 -12.109 1.00 15.00 H new ATOM 209 N GLU A 245 -5.779 -1.949 -9.259 1.00 15.00 N ATOM 210 CA GLU A 245 -4.954 -0.922 -8.625 1.00 15.00 C ATOM 211 C GLU A 245 -4.055 -1.527 -7.561 1.00 15.00 C ATOM 212 O GLU A 245 -4.473 -2.394 -6.793 1.00 15.00 O ATOM 213 CB GLU A 245 -5.814 0.185 -8.003 1.00 15.00 C ATOM 214 CG GLU A 245 -6.576 1.021 -9.016 1.00 15.00 C ATOM 215 CD GLU A 245 -7.184 2.268 -8.406 1.00 15.00 C ATOM 216 OE1 GLU A 245 -6.489 3.304 -8.359 1.00 15.00 O ATOM 217 OE2 GLU A 245 -8.358 2.226 -7.984 1.00 15.00 O1- ATOM 0 H GLU A 245 -6.288 -2.550 -8.611 1.00 15.00 H new ATOM 0 HA GLU A 245 -4.335 -0.482 -9.406 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.526 -0.267 -7.312 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -5.173 0.842 -7.415 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -5.903 1.308 -9.824 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -7.367 0.416 -9.459 1.00 15.00 H new ATOM 224 N ILE A 246 -2.824 -1.051 -7.515 1.00 15.00 N ATOM 225 CA ILE A 246 -1.874 -1.485 -6.508 1.00 15.00 C ATOM 226 C ILE A 246 -1.812 -0.456 -5.384 1.00 15.00 C ATOM 227 O ILE A 246 -1.863 0.747 -5.636 1.00 15.00 O ATOM 228 CB ILE A 246 -0.466 -1.697 -7.114 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.110 -0.376 -7.646 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.522 -2.742 -8.222 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.343 -0.547 -8.512 1.00 15.00 C ATOM 0 H ILE A 246 -2.457 -0.359 -8.168 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.212 -2.442 -6.109 1.00 15.00 H new ATOM 0 HB ILE A 246 0.195 -2.057 -6.326 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.659 0.138 -8.223 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.358 0.267 -6.802 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.475 -2.882 -8.641 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -0.880 -3.687 -7.813 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.201 -2.405 -9.006 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.690 0.430 -8.849 1.00 15.00 H new ATOM 0 HD12 ILE A 246 2.130 -1.031 -7.933 1.00 15.00 H new ATOM 0 HD13 ILE A 246 1.097 -1.163 -9.377 1.00 15.00 H new ATOM 243 N TYR A 247 -1.737 -0.925 -4.148 1.00 15.00 N ATOM 244 CA TYR A 247 -1.725 -0.028 -3.002 1.00 15.00 C ATOM 245 C TYR A 247 -0.788 -0.553 -1.909 1.00 15.00 C ATOM 246 O TYR A 247 -0.713 -1.763 -1.678 1.00 15.00 O ATOM 247 CB TYR A 247 -3.149 0.150 -2.442 1.00 15.00 C ATOM 248 CG TYR A 247 -3.811 -1.135 -1.989 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.317 -2.042 -2.910 1.00 15.00 C ATOM 250 CD2 TYR A 247 -3.922 -1.440 -0.638 1.00 15.00 C ATOM 251 CE1 TYR A 247 -4.913 -3.217 -2.501 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.519 -2.618 -0.219 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.013 -3.501 -1.158 1.00 15.00 C ATOM 254 OH TYR A 247 -5.607 -4.672 -0.754 1.00 15.00 O ATOM 0 H TYR A 247 -1.684 -1.916 -3.913 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.356 0.942 -3.335 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.111 0.841 -1.600 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -3.771 0.614 -3.207 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.243 -1.824 -3.965 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.537 -0.748 0.097 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.300 -3.912 -3.232 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.597 -2.844 0.834 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.024 -5.131 -0.114 1.00 15.00 H new ATOM 264 N TYR A 248 -0.094 0.354 -1.230 1.00 15.00 N ATOM 265 CA TYR A 248 0.808 -0.007 -0.152 1.00 15.00 C ATOM 266 C TYR A 248 0.126 0.116 1.201 1.00 15.00 C ATOM 267 O TYR A 248 -0.308 1.201 1.596 1.00 15.00 O ATOM 268 CB TYR A 248 2.053 0.882 -0.173 1.00 15.00 C ATOM 269 CG TYR A 248 3.113 0.420 -1.137 1.00 15.00 C ATOM 270 CD1 TYR A 248 3.066 0.760 -2.485 1.00 15.00 C ATOM 271 CD2 TYR A 248 4.168 -0.358 -0.693 1.00 15.00 C ATOM 272 CE1 TYR A 248 4.046 0.329 -3.357 1.00 15.00 C ATOM 273 CE2 TYR A 248 5.144 -0.790 -1.558 1.00 15.00 C ATOM 274 CZ TYR A 248 5.082 -0.446 -2.889 1.00 15.00 C ATOM 275 OH TYR A 248 6.060 -0.883 -3.755 1.00 15.00 O ATOM 0 H TYR A 248 -0.143 1.356 -1.414 1.00 15.00 H new ATOM 0 HA TYR A 248 1.101 -1.046 -0.304 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.758 1.899 -0.432 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.478 0.919 0.830 1.00 15.00 H new ATOM 0 HD1 TYR A 248 2.253 1.368 -2.854 1.00 15.00 H new ATOM 0 HD2 TYR A 248 4.225 -0.630 0.351 1.00 15.00 H new ATOM 0 HE1 TYR A 248 4.000 0.599 -4.402 1.00 15.00 H new ATOM 0 HE2 TYR A 248 5.959 -1.399 -1.194 1.00 15.00 H new ATOM 0 HH TYR A 248 5.754 -0.768 -4.679 1.00 15.00 H new ATOM 285 N ILE A 249 0.026 -1.003 1.900 1.00 15.00 N ATOM 286 CA ILE A 249 -0.446 -0.999 3.270 1.00 15.00 C ATOM 287 C ILE A 249 0.744 -1.004 4.219 1.00 15.00 C ATOM 288 O ILE A 249 1.556 -1.935 4.211 1.00 15.00 O ATOM 289 CB ILE A 249 -1.370 -2.202 3.573 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.776 -3.503 3.017 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.760 -1.957 3.007 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.619 -4.728 3.302 1.00 15.00 C ATOM 0 H ILE A 249 0.266 -1.926 1.538 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.035 -0.094 3.416 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.452 -2.308 4.655 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.650 -3.403 1.939 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.217 -3.649 3.442 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.399 -2.812 3.228 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.184 -1.061 3.459 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.695 -1.822 1.927 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -1.136 -5.609 2.879 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.724 -4.854 4.379 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.604 -4.604 2.853 1.00 15.00 H new ATOM 304 N ASN A 250 0.855 0.037 5.031 1.00 15.00 N ATOM 305 CA ASN A 250 1.986 0.170 5.932 1.00 15.00 C ATOM 306 C ASN A 250 1.650 -0.511 7.259 1.00 15.00 C ATOM 307 O ASN A 250 0.847 0.020 8.027 1.00 15.00 O ATOM 308 CB ASN A 250 2.326 1.643 6.175 1.00 15.00 C ATOM 309 CG ASN A 250 3.656 1.831 6.889 1.00 15.00 C ATOM 310 OD1 ASN A 250 4.056 1.019 7.726 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.355 2.905 6.556 1.00 15.00 N ATOM 0 H ASN A 250 0.178 0.798 5.083 1.00 15.00 H new ATOM 0 HA ASN A 250 2.855 -0.306 5.477 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.354 2.167 5.220 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.533 2.101 6.766 1.00 15.00 H new ATOM 0 HD21 ASN A 250 5.258 3.083 6.997 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.991 3.554 5.859 1.00 15.00 H new ATOM 318 N HIS A 251 2.233 -1.692 7.527 1.00 15.00 N ATOM 319 CA HIS A 251 1.875 -2.467 8.699 1.00 15.00 C ATOM 320 C HIS A 251 2.489 -1.875 9.958 1.00 15.00 C ATOM 321 O HIS A 251 1.994 -2.096 11.061 1.00 15.00 O ATOM 322 CB HIS A 251 2.333 -3.922 8.537 1.00 15.00 C ATOM 323 CG HIS A 251 1.619 -4.675 7.451 1.00 15.00 C ATOM 324 ND1 HIS A 251 2.162 -4.912 6.203 1.00 15.00 N ATOM 325 CD2 HIS A 251 0.401 -5.272 7.443 1.00 15.00 C ATOM 326 CE1 HIS A 251 1.312 -5.612 5.481 1.00 15.00 C ATOM 327 NE2 HIS A 251 0.234 -5.848 6.206 1.00 15.00 N ATOM 0 H HIS A 251 2.951 -2.119 6.942 1.00 15.00 H new ATOM 0 HA HIS A 251 0.790 -2.439 8.797 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.403 -3.933 8.329 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.187 -4.445 9.482 1.00 15.00 H new ATOM 0 HD2 HIS A 251 -0.307 -5.291 8.258 1.00 15.00 H new ATOM 0 HE1 HIS A 251 1.470 -5.939 4.464 1.00 15.00 H new ATOM 0 HE2 HIS A 251 -0.586 -6.371 5.899 1.00 15.00 H new ATOM 336 N LYS A 252 3.581 -1.147 9.798 1.00 15.00 N ATOM 337 CA LYS A 252 4.285 -0.599 10.949 1.00 15.00 C ATOM 338 C LYS A 252 3.806 0.808 11.318 1.00 15.00 C ATOM 339 O LYS A 252 3.920 1.219 12.470 1.00 15.00 O ATOM 340 CB LYS A 252 5.796 -0.608 10.709 1.00 15.00 C ATOM 341 CG LYS A 252 6.354 -2.003 10.472 1.00 15.00 C ATOM 342 CD LYS A 252 5.941 -2.954 11.585 1.00 15.00 C ATOM 343 CE LYS A 252 6.453 -4.364 11.348 1.00 15.00 C ATOM 344 NZ LYS A 252 7.934 -4.443 11.420 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.997 -0.922 8.894 1.00 15.00 H new ATOM 0 HA LYS A 252 4.055 -1.244 11.797 1.00 15.00 H new ATOM 0 HB2 LYS A 252 6.025 0.020 9.848 1.00 15.00 H new ATOM 0 HB3 LYS A 252 6.297 -0.164 11.569 1.00 15.00 H new ATOM 0 HG2 LYS A 252 5.998 -2.383 9.514 1.00 15.00 H new ATOM 0 HG3 LYS A 252 7.441 -1.958 10.413 1.00 15.00 H new ATOM 0 HD2 LYS A 252 6.322 -2.585 12.537 1.00 15.00 H new ATOM 0 HD3 LYS A 252 4.854 -2.971 11.662 1.00 15.00 H new ATOM 0 HE2 LYS A 252 6.019 -5.036 12.089 1.00 15.00 H new ATOM 0 HE3 LYS A 252 6.120 -4.710 10.370 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 8.232 -5.437 11.354 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 8.349 -3.904 10.633 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 8.259 -4.043 12.323 1.00 15.00 H new ATOM 358 N ASN A 253 3.301 1.560 10.345 1.00 15.00 N ATOM 359 CA ASN A 253 2.787 2.902 10.618 1.00 15.00 C ATOM 360 C ASN A 253 1.264 2.924 10.568 1.00 15.00 C ATOM 361 O ASN A 253 0.647 3.927 10.922 1.00 15.00 O ATOM 362 CB ASN A 253 3.347 3.933 9.629 1.00 15.00 C ATOM 363 CG ASN A 253 4.801 4.303 9.886 1.00 15.00 C ATOM 364 OD1 ASN A 253 5.598 3.355 10.355 1.00 15.00 O flip ATOM 365 ND2 ASN A 253 5.203 5.444 9.650 1.00 15.00 N flip ATOM 0 H ASN A 253 3.236 1.269 9.370 1.00 15.00 H new ATOM 0 HA ASN A 253 3.116 3.171 11.622 1.00 15.00 H new ATOM 0 HB2 ASN A 253 3.255 3.539 8.617 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.738 4.836 9.676 1.00 15.00 H new ATOM 0 HD21 ASN A 253 4.558 6.147 9.289 1.00 15.00 H new ATOM 0 HD22 ASN A 253 6.180 5.685 9.816 1.00 15.00 H new ATOM 372 N LYS A 254 0.669 1.816 10.113 1.00 15.00 N ATOM 373 CA LYS A 254 -0.788 1.682 10.047 1.00 15.00 C ATOM 374 C LYS A 254 -1.377 2.749 9.107 1.00 15.00 C ATOM 375 O LYS A 254 -2.442 3.317 9.352 1.00 15.00 O ATOM 376 CB LYS A 254 -1.364 1.770 11.474 1.00 15.00 C ATOM 377 CG LYS A 254 -2.872 1.595 11.575 1.00 15.00 C ATOM 378 CD LYS A 254 -3.315 1.449 13.022 1.00 15.00 C ATOM 379 CE LYS A 254 -4.807 1.692 13.180 1.00 15.00 C ATOM 380 NZ LYS A 254 -5.159 3.107 12.896 1.00 15.00 N1+ ATOM 0 H LYS A 254 1.178 0.996 9.784 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.063 0.712 9.632 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -0.884 1.010 12.090 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -1.097 2.738 11.897 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -3.371 2.453 11.124 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.177 0.715 11.008 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -3.069 0.449 13.379 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -2.764 2.154 13.644 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -5.357 1.036 12.505 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -5.113 1.436 14.194 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -6.064 3.338 13.353 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -4.414 3.731 13.267 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -5.245 3.244 11.869 1.00 15.00 H new ATOM 394 N THR A 255 -0.694 2.968 7.989 1.00 15.00 N ATOM 395 CA THR A 255 -1.085 4.003 7.032 1.00 15.00 C ATOM 396 C THR A 255 -1.141 3.445 5.604 1.00 15.00 C ATOM 397 O THR A 255 -0.429 2.504 5.277 1.00 15.00 O ATOM 398 CB THR A 255 -0.108 5.198 7.083 1.00 15.00 C ATOM 399 OG1 THR A 255 1.246 4.728 7.149 1.00 15.00 O ATOM 400 CG2 THR A 255 -0.397 6.096 8.278 1.00 15.00 C ATOM 0 H THR A 255 0.137 2.441 7.720 1.00 15.00 H new ATOM 0 HA THR A 255 -2.081 4.346 7.313 1.00 15.00 H new ATOM 0 HB THR A 255 -0.246 5.782 6.173 1.00 15.00 H new ATOM 0 HG1 THR A 255 1.857 5.494 7.179 1.00 15.00 H new ATOM 0 HG21 THR A 255 0.307 6.928 8.287 1.00 15.00 H new ATOM 0 HG22 THR A 255 -1.414 6.482 8.206 1.00 15.00 H new ATOM 0 HG23 THR A 255 -0.291 5.522 9.199 1.00 15.00 H new ATOM 408 N THR A 256 -2.005 4.003 4.761 1.00 15.00 N ATOM 409 CA THR A 256 -2.126 3.528 3.388 1.00 15.00 C ATOM 410 C THR A 256 -1.680 4.600 2.388 1.00 15.00 C ATOM 411 O THR A 256 -1.973 5.785 2.557 1.00 15.00 O ATOM 412 CB THR A 256 -3.575 3.115 3.065 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.152 2.427 4.179 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.612 2.209 1.845 1.00 15.00 C ATOM 0 H THR A 256 -2.625 4.776 5.001 1.00 15.00 H new ATOM 0 HA THR A 256 -1.476 2.658 3.297 1.00 15.00 H new ATOM 0 HB THR A 256 -4.148 4.019 2.858 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.119 2.586 4.196 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.643 1.928 1.632 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.195 2.737 0.987 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.024 1.312 2.040 1.00 15.00 H new ATOM 422 N SER A 257 -0.947 4.174 1.365 1.00 15.00 N ATOM 423 CA SER A 257 -0.536 5.045 0.265 1.00 15.00 C ATOM 424 C SER A 257 -0.404 4.208 -1.004 1.00 15.00 C ATOM 425 O SER A 257 0.136 3.117 -0.951 1.00 15.00 O ATOM 426 CB SER A 257 0.792 5.730 0.600 1.00 15.00 C ATOM 427 OG SER A 257 0.665 6.533 1.764 1.00 15.00 O ATOM 0 H SER A 257 -0.619 3.212 1.273 1.00 15.00 H new ATOM 0 HA SER A 257 -1.285 5.821 0.110 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.566 4.978 0.754 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.110 6.347 -0.240 1.00 15.00 H new ATOM 0 HG SER A 257 1.524 6.960 1.962 1.00 15.00 H new ATOM 433 N TRP A 258 -0.868 4.726 -2.136 1.00 15.00 N ATOM 434 CA TRP A 258 -0.975 3.924 -3.361 1.00 15.00 C ATOM 435 C TRP A 258 0.366 3.367 -3.836 1.00 15.00 C ATOM 436 O TRP A 258 0.569 2.154 -3.879 1.00 15.00 O ATOM 437 CB TRP A 258 -1.575 4.746 -4.505 1.00 15.00 C ATOM 438 CG TRP A 258 -3.043 5.010 -4.380 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.642 6.201 -4.105 1.00 15.00 C ATOM 440 CD2 TRP A 258 -4.098 4.058 -4.550 1.00 15.00 C ATOM 441 NE1 TRP A 258 -5.005 6.047 -4.084 1.00 15.00 N ATOM 442 CE2 TRP A 258 -5.310 4.741 -4.355 1.00 15.00 C ATOM 443 CE3 TRP A 258 -4.136 2.694 -4.844 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.546 4.109 -4.448 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.363 2.066 -4.938 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.553 2.773 -4.742 1.00 15.00 C ATOM 0 H TRP A 258 -1.176 5.693 -2.236 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.625 3.088 -3.101 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -1.051 5.700 -4.563 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.392 4.225 -5.444 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -3.121 7.130 -3.929 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.682 6.787 -3.897 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -3.222 2.139 -4.995 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.466 4.653 -4.294 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.404 1.011 -5.167 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.497 2.254 -4.824 1.00 15.00 H new ATOM 457 N LEU A 259 1.273 4.261 -4.185 1.00 15.00 N ATOM 458 CA LEU A 259 2.456 3.898 -4.949 1.00 15.00 C ATOM 459 C LEU A 259 3.748 3.981 -4.157 1.00 15.00 C ATOM 460 O LEU A 259 3.828 4.639 -3.119 1.00 15.00 O ATOM 461 CB LEU A 259 2.547 4.703 -6.239 1.00 15.00 C ATOM 462 CG LEU A 259 1.836 4.047 -7.422 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.037 4.865 -8.687 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.342 2.616 -7.606 1.00 15.00 C ATOM 0 H LEU A 259 1.213 5.252 -3.950 1.00 15.00 H new ATOM 0 HA LEU A 259 2.333 2.845 -5.202 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.119 5.691 -6.071 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.597 4.849 -6.493 1.00 15.00 H new ATOM 0 HG LEU A 259 0.766 4.011 -7.216 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.523 4.382 -9.518 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.630 5.866 -8.542 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.102 4.935 -8.910 1.00 15.00 H new ATOM 0 HD21 LEU A 259 1.831 2.155 -8.451 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.415 2.631 -7.796 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.141 2.040 -6.703 1.00 15.00 H new ATOM 476 N ASP A 260 4.749 3.290 -4.691 1.00 15.00 N ATOM 477 CA ASP A 260 6.026 3.056 -4.029 1.00 15.00 C ATOM 478 C ASP A 260 6.728 4.375 -3.695 1.00 15.00 C ATOM 479 O ASP A 260 7.024 5.185 -4.576 1.00 15.00 O ATOM 480 CB ASP A 260 6.897 2.217 -4.976 1.00 15.00 C ATOM 481 CG ASP A 260 8.205 1.757 -4.368 1.00 15.00 C ATOM 482 OD1 ASP A 260 8.871 2.562 -3.693 1.00 15.00 O ATOM 483 OD2 ASP A 260 8.588 0.585 -4.596 1.00 15.00 O1- ATOM 0 H ASP A 260 4.693 2.867 -5.618 1.00 15.00 H new ATOM 0 HA ASP A 260 5.861 2.531 -3.088 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.330 1.343 -5.295 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.110 2.802 -5.870 1.00 15.00 H new ATOM 488 N PRO A 261 7.001 4.584 -2.398 1.00 15.00 N ATOM 489 CA PRO A 261 7.545 5.835 -1.879 1.00 15.00 C ATOM 490 C PRO A 261 9.051 5.983 -2.081 1.00 15.00 C ATOM 491 O PRO A 261 9.604 7.055 -1.841 1.00 15.00 O ATOM 492 CB PRO A 261 7.216 5.757 -0.392 1.00 15.00 C ATOM 493 CG PRO A 261 7.250 4.304 -0.077 1.00 15.00 C ATOM 494 CD PRO A 261 6.792 3.594 -1.323 1.00 15.00 C ATOM 0 HA PRO A 261 7.122 6.696 -2.396 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.942 6.309 0.204 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.237 6.186 -0.179 1.00 15.00 H new ATOM 0 HG2 PRO A 261 8.255 3.990 0.203 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.598 4.073 0.765 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.369 2.686 -1.499 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.745 3.298 -1.251 1.00 15.00 H new ATOM 502 N ARG A 262 9.726 4.914 -2.497 1.00 15.00 N ATOM 503 CA ARG A 262 11.174 4.972 -2.664 1.00 15.00 C ATOM 504 C ARG A 262 11.524 5.745 -3.934 1.00 15.00 C ATOM 505 O ARG A 262 12.685 6.063 -4.183 1.00 15.00 O ATOM 506 CB ARG A 262 11.795 3.561 -2.660 1.00 15.00 C ATOM 507 CG ARG A 262 11.754 2.823 -3.994 1.00 15.00 C ATOM 508 CD ARG A 262 13.032 3.023 -4.797 1.00 15.00 C ATOM 509 NE ARG A 262 14.210 2.554 -4.067 1.00 15.00 N ATOM 510 CZ ARG A 262 15.439 2.504 -4.575 1.00 15.00 C ATOM 511 NH1 ARG A 262 15.674 2.926 -5.811 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 16.436 2.038 -3.839 1.00 15.00 N ATOM 0 H ARG A 262 9.303 4.013 -2.721 1.00 15.00 H new ATOM 0 HA ARG A 262 11.602 5.505 -1.815 1.00 15.00 H new ATOM 0 HB2 ARG A 262 12.834 3.641 -2.340 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.278 2.957 -1.914 1.00 15.00 H new ATOM 0 HG2 ARG A 262 11.601 1.759 -3.815 1.00 15.00 H new ATOM 0 HG3 ARG A 262 10.902 3.174 -4.576 1.00 15.00 H new ATOM 0 HD2 ARG A 262 12.954 2.488 -5.744 1.00 15.00 H new ATOM 0 HD3 ARG A 262 13.149 4.080 -5.036 1.00 15.00 H new ATOM 0 HE ARG A 262 14.081 2.244 -3.104 1.00 15.00 H new ATOM 0 HH11 ARG A 262 14.910 3.292 -6.379 1.00 15.00 H new ATOM 0 HH12 ARG A 262 16.619 2.884 -6.193 1.00 15.00 H new ATOM 0 HH21 ARG A 262 16.261 1.719 -2.886 1.00 15.00 H new ATOM 0 HH22 ARG A 262 17.379 1.998 -4.225 1.00 15.00 H new ATOM 526 N LEU A 263 10.505 6.033 -4.737 1.00 15.00 N ATOM 527 CA LEU A 263 10.672 6.850 -5.933 1.00 15.00 C ATOM 528 C LEU A 263 10.707 8.335 -5.579 1.00 15.00 C ATOM 529 O LEU A 263 11.145 9.160 -6.382 1.00 15.00 O ATOM 530 CB LEU A 263 9.542 6.593 -6.945 1.00 15.00 C ATOM 531 CG LEU A 263 9.654 5.305 -7.771 1.00 15.00 C ATOM 532 CD1 LEU A 263 10.993 5.247 -8.483 1.00 15.00 C ATOM 533 CD2 LEU A 263 9.452 4.074 -6.904 1.00 15.00 C ATOM 0 H LEU A 263 9.550 5.711 -4.580 1.00 15.00 H new ATOM 0 HA LEU A 263 11.622 6.568 -6.387 1.00 15.00 H new ATOM 0 HB2 LEU A 263 8.596 6.572 -6.404 1.00 15.00 H new ATOM 0 HB3 LEU A 263 9.498 7.438 -7.632 1.00 15.00 H new ATOM 0 HG LEU A 263 8.862 5.316 -8.520 1.00 15.00 H new ATOM 0 HD11 LEU A 263 11.056 4.327 -9.064 1.00 15.00 H new ATOM 0 HD12 LEU A 263 11.088 6.105 -9.149 1.00 15.00 H new ATOM 0 HD13 LEU A 263 11.797 5.267 -7.748 1.00 15.00 H new ATOM 0 HD21 LEU A 263 9.537 3.178 -7.519 1.00 15.00 H new ATOM 0 HD22 LEU A 263 10.211 4.051 -6.122 1.00 15.00 H new ATOM 0 HD23 LEU A 263 8.462 4.108 -6.448 1.00 15.00 H new ATOM 545 N ASP A 264 10.217 8.670 -4.386 1.00 15.00 N ATOM 546 CA ASP A 264 10.184 10.064 -3.933 1.00 15.00 C ATOM 547 C ASP A 264 11.589 10.691 -3.853 1.00 15.00 C ATOM 548 O ASP A 264 11.799 11.798 -4.356 1.00 15.00 O ATOM 549 CB ASP A 264 9.452 10.187 -2.587 1.00 15.00 C ATOM 550 CG ASP A 264 9.360 11.620 -2.094 1.00 15.00 C ATOM 551 OD1 ASP A 264 8.688 12.445 -2.755 1.00 15.00 O1- ATOM 552 OD2 ASP A 264 9.947 11.929 -1.038 1.00 15.00 O ATOM 0 H ASP A 264 9.838 8.000 -3.717 1.00 15.00 H new ATOM 0 HA ASP A 264 9.628 10.626 -4.683 1.00 15.00 H new ATOM 0 HB2 ASP A 264 8.447 9.777 -2.687 1.00 15.00 H new ATOM 0 HB3 ASP A 264 9.970 9.584 -1.841 1.00 15.00 H new ATOM 557 N PRO A 265 12.560 10.020 -3.201 1.00 15.00 N ATOM 558 CA PRO A 265 13.970 10.421 -3.251 1.00 15.00 C ATOM 559 C PRO A 265 14.543 10.279 -4.660 1.00 15.00 C ATOM 560 O PRO A 265 14.681 11.306 -5.354 1.00 15.00 O ATOM 561 CB PRO A 265 14.667 9.452 -2.289 1.00 15.00 C ATOM 562 CG PRO A 265 13.739 8.294 -2.164 1.00 15.00 C ATOM 563 CD PRO A 265 12.357 8.858 -2.329 1.00 15.00 C ATOM 564 OXT PRO A 265 14.823 9.132 -5.082 1.00 15.00 O ATOM 0 HA PRO A 265 14.108 11.467 -2.978 1.00 15.00 H new ATOM 0 HB2 PRO A 265 15.636 9.140 -2.678 1.00 15.00 H new ATOM 0 HB3 PRO A 265 14.847 9.919 -1.321 1.00 15.00 H new ATOM 0 HG2 PRO A 265 13.948 7.542 -2.925 1.00 15.00 H new ATOM 0 HG3 PRO A 265 13.850 7.807 -1.195 1.00 15.00 H new ATOM 0 HD2 PRO A 265 11.679 8.133 -2.779 1.00 15.00 H new ATOM 0 HD3 PRO A 265 11.925 9.146 -1.371 1.00 15.00 H new ATOM 573 N SER B 206 -6.202 10.927 -4.742 1.00 15.00 N ATOM 574 CA SER B 206 -7.258 9.939 -4.444 1.00 15.00 C ATOM 575 C SER B 206 -6.891 9.125 -3.210 1.00 15.00 C ATOM 576 O SER B 206 -5.840 8.492 -3.168 1.00 15.00 O ATOM 577 CB SER B 206 -7.453 9.019 -5.648 1.00 15.00 C ATOM 578 OG SER B 206 -7.812 9.765 -6.799 1.00 15.00 O ATOM 0 HA SER B 206 -8.191 10.465 -4.242 1.00 15.00 H new ATOM 0 HB2 SER B 206 -6.534 8.465 -5.840 1.00 15.00 H new ATOM 0 HB3 SER B 206 -8.228 8.285 -5.429 1.00 15.00 H new ATOM 0 HG SER B 206 -7.443 10.670 -6.730 1.00 15.00 H new ATOM 586 N PRO B 207 -7.755 9.139 -2.185 1.00 15.00 N ATOM 587 CA PRO B 207 -7.518 8.415 -0.931 1.00 15.00 C ATOM 588 C PRO B 207 -7.520 6.900 -1.127 1.00 15.00 C ATOM 589 O PRO B 207 -8.444 6.342 -1.723 1.00 15.00 O ATOM 590 CB PRO B 207 -8.693 8.836 -0.036 1.00 15.00 C ATOM 591 CG PRO B 207 -9.290 10.031 -0.700 1.00 15.00 C ATOM 592 CD PRO B 207 -9.033 9.860 -2.164 1.00 15.00 C ATOM 0 HA PRO B 207 -6.541 8.651 -0.510 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.424 8.032 0.057 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.353 9.076 0.972 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -10.359 10.097 -0.497 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -8.837 10.951 -0.329 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -9.826 9.292 -2.651 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -8.966 10.819 -2.678 1.00 15.00 H new ATOM 600 N PRO B 208 -6.482 6.216 -0.628 1.00 15.00 N ATOM 601 CA PRO B 208 -6.370 4.767 -0.716 1.00 15.00 C ATOM 602 C PRO B 208 -7.234 4.074 0.335 1.00 15.00 C ATOM 603 O PRO B 208 -7.524 4.649 1.388 1.00 15.00 O ATOM 604 CB PRO B 208 -4.876 4.494 -0.455 1.00 15.00 C ATOM 605 CG PRO B 208 -4.232 5.834 -0.267 1.00 15.00 C ATOM 606 CD PRO B 208 -5.333 6.793 0.072 1.00 15.00 C ATOM 0 HA PRO B 208 -6.712 4.385 -1.678 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.743 3.871 0.429 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.426 3.960 -1.292 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.489 5.799 0.530 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -3.712 6.145 -1.173 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.501 6.854 1.147 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.112 7.803 -0.274 1.00 15.00 H new ATOM 614 N PRO B 209 -7.653 2.830 0.054 1.00 15.00 N ATOM 615 CA PRO B 209 -8.460 2.011 0.967 1.00 15.00 C ATOM 616 C PRO B 209 -7.884 1.961 2.379 1.00 15.00 C ATOM 617 O PRO B 209 -6.666 1.885 2.562 1.00 15.00 O ATOM 618 CB PRO B 209 -8.420 0.611 0.332 1.00 15.00 C ATOM 619 CG PRO B 209 -7.383 0.688 -0.740 1.00 15.00 C ATOM 620 CD PRO B 209 -7.381 2.112 -1.191 1.00 15.00 C ATOM 0 HA PRO B 209 -9.465 2.417 1.082 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.164 -0.148 1.071 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.392 0.339 -0.081 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.404 0.395 -0.361 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.620 0.015 -1.564 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.424 2.400 -1.626 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.145 2.301 -1.946 1.00 15.00 H new ATOM 628 N PRO B 210 -8.761 1.989 3.392 1.00 15.00 N ATOM 629 CA PRO B 210 -8.353 1.917 4.797 1.00 15.00 C ATOM 630 C PRO B 210 -7.490 0.692 5.079 1.00 15.00 C ATOM 631 O PRO B 210 -7.805 -0.412 4.640 1.00 15.00 O ATOM 632 CB PRO B 210 -9.683 1.814 5.552 1.00 15.00 C ATOM 633 CG PRO B 210 -10.690 2.409 4.633 1.00 15.00 C ATOM 634 CD PRO B 210 -10.223 2.085 3.244 1.00 15.00 C ATOM 0 HA PRO B 210 -7.747 2.774 5.091 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -9.925 0.777 5.786 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -9.643 2.354 6.498 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -11.681 1.994 4.818 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -10.763 3.487 4.779 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.653 1.151 2.883 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.505 2.862 2.533 1.00 15.00 H new ATOM 642 N TYR B 211 -6.424 0.894 5.841 1.00 15.00 N ATOM 643 CA TYR B 211 -5.475 -0.169 6.162 1.00 15.00 C ATOM 644 C TYR B 211 -6.125 -1.253 7.032 1.00 15.00 C ATOM 645 O TYR B 211 -5.554 -2.324 7.244 1.00 15.00 O ATOM 646 CB TYR B 211 -4.245 0.452 6.850 1.00 15.00 C ATOM 647 CG TYR B 211 -3.347 -0.520 7.584 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.624 -1.495 6.911 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.226 -0.450 8.964 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.809 -2.377 7.596 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.413 -1.322 9.656 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.707 -2.284 8.971 1.00 15.00 C ATOM 653 OH TYR B 211 -0.901 -3.160 9.661 1.00 15.00 O ATOM 0 H TYR B 211 -6.191 1.797 6.255 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.157 -0.661 5.243 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.651 0.969 6.096 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.589 1.207 7.557 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.699 -1.566 5.836 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -3.779 0.302 9.507 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -1.256 -3.134 7.060 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.331 -1.250 10.730 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.942 -2.957 10.619 1.00 15.00 H new ATOM 663 N SER B 212 -7.328 -0.975 7.518 1.00 15.00 N ATOM 664 CA SER B 212 -8.050 -1.921 8.351 1.00 15.00 C ATOM 665 C SER B 212 -8.331 -3.219 7.589 1.00 15.00 C ATOM 666 O SER B 212 -8.160 -4.310 8.137 1.00 15.00 O ATOM 667 CB SER B 212 -9.356 -1.306 8.859 1.00 15.00 C ATOM 668 OG SER B 212 -10.009 -2.164 9.781 1.00 15.00 O ATOM 0 H SER B 212 -7.823 -0.100 7.348 1.00 15.00 H new ATOM 0 HA SER B 212 -7.423 -2.160 9.210 1.00 15.00 H new ATOM 0 HB2 SER B 212 -9.147 -0.348 9.336 1.00 15.00 H new ATOM 0 HB3 SER B 212 -10.017 -1.105 8.016 1.00 15.00 H new ATOM 0 HG SER B 212 -10.839 -1.743 10.088 1.00 15.00 H new ATOM 674 N ARG B 213 -8.801 -3.109 6.346 1.00 15.00 N ATOM 675 CA ARG B 213 -9.005 -4.293 5.524 1.00 15.00 C ATOM 676 C ARG B 213 -8.826 -3.977 4.040 1.00 15.00 C ATOM 677 O ARG B 213 -8.862 -2.820 3.630 1.00 15.00 O ATOM 678 CB ARG B 213 -10.377 -4.911 5.759 1.00 15.00 C ATOM 679 CG ARG B 213 -10.364 -6.413 5.546 1.00 15.00 C ATOM 680 CD ARG B 213 -10.000 -7.140 6.830 1.00 15.00 C ATOM 681 NE ARG B 213 -11.043 -6.994 7.846 1.00 15.00 N ATOM 682 CZ ARG B 213 -10.833 -7.051 9.162 1.00 15.00 C ATOM 683 NH1 ARG B 213 -9.609 -7.227 9.647 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -11.858 -6.928 9.992 1.00 15.00 N ATOM 0 H ARG B 213 -9.043 -2.226 5.896 1.00 15.00 H new ATOM 0 HA ARG B 213 -8.247 -5.017 5.821 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.705 -4.691 6.775 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -11.101 -4.455 5.084 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -11.344 -6.744 5.201 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -9.648 -6.667 4.764 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -9.843 -8.198 6.618 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -9.058 -6.749 7.216 1.00 15.00 H new ATOM 0 HE ARG B 213 -11.998 -6.838 7.525 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -8.817 -7.320 9.011 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -9.461 -7.269 10.655 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -12.799 -6.791 9.623 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -11.706 -6.970 11.000 1.00 15.00 H new ATOM 698 N TYR B 214 -8.686 -5.026 3.237 1.00 15.00 N ATOM 699 CA TYR B 214 -8.346 -4.884 1.827 1.00 15.00 C ATOM 700 C TYR B 214 -9.612 -4.783 0.986 1.00 15.00 C ATOM 701 O TYR B 214 -10.578 -5.512 1.222 1.00 15.00 O ATOM 702 CB TYR B 214 -7.521 -6.091 1.348 1.00 15.00 C ATOM 703 CG TYR B 214 -6.487 -6.590 2.339 1.00 15.00 C ATOM 704 CD1 TYR B 214 -6.000 -5.770 3.346 1.00 15.00 C ATOM 705 CD2 TYR B 214 -6.014 -7.894 2.273 1.00 15.00 C ATOM 706 CE1 TYR B 214 -5.076 -6.225 4.255 1.00 15.00 C ATOM 707 CE2 TYR B 214 -5.081 -8.360 3.181 1.00 15.00 C ATOM 708 CZ TYR B 214 -4.617 -7.523 4.173 1.00 15.00 C ATOM 709 OH TYR B 214 -3.692 -7.985 5.081 1.00 15.00 O ATOM 0 H TYR B 214 -8.804 -5.992 3.543 1.00 15.00 H new ATOM 0 HA TYR B 214 -7.757 -3.974 1.711 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -8.203 -6.909 1.113 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -7.015 -5.822 0.421 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -6.355 -4.752 3.417 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -6.380 -8.554 1.501 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.710 -5.569 5.031 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -4.718 -9.375 3.113 1.00 15.00 H new ATOM 0 HH TYR B 214 -3.477 -8.920 4.882 1.00 15.00 H new ATOM 719 N PRO B 215 -9.622 -3.892 -0.016 1.00 15.00 N ATOM 720 CA PRO B 215 -10.748 -3.761 -0.938 1.00 15.00 C ATOM 721 C PRO B 215 -10.922 -5.014 -1.789 1.00 15.00 C ATOM 722 O PRO B 215 -10.143 -5.271 -2.714 1.00 15.00 O ATOM 723 CB PRO B 215 -10.372 -2.556 -1.808 1.00 15.00 C ATOM 724 CG PRO B 215 -8.888 -2.471 -1.714 1.00 15.00 C ATOM 725 CD PRO B 215 -8.539 -2.945 -0.331 1.00 15.00 C ATOM 0 HA PRO B 215 -11.697 -3.629 -0.418 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -10.696 -2.695 -2.839 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -10.845 -1.643 -1.446 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.412 -3.092 -2.472 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -8.543 -1.450 -1.876 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.562 -3.428 -0.305 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.506 -2.120 0.381 1.00 15.00 H new