USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 348 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 HE2:sc= -1.33 F(o=-4.8!,f=-3) USER MOD Set 1.2: A 254 LYS NZ :NH3+ -153:sc=-0.00702 (180deg=-0.473) USER MOD Set 1.3: B 227 TYR OH : rot 180:sc= -1.71! USER MOD Set 2.1: A 250 ASN : amide:sc= -1.19 K(o=-2.1,f=-12!) USER MOD Set 2.2: A 253 ASN :FLIP amide:sc= -0.916 F(o=-3.6,f=-2.1) USER MOD Set 3.1: A 238 GLN : amide:sc= 0.661 K(o=0.58,f=-1.8) USER MOD Set 3.2: A 248 TYR OH : rot -69:sc= -0.079 USER MOD Single : A 240 MET CE :methyl 160:sc= -0.147 (180deg=-0.631) USER MOD Single : A 241 THR OG1 : rot 180:sc= 0 USER MOD Single : A 242 GLN : amide:sc= -0.266 K(o=-0.27,f=-1.2) USER MOD Single : A 247 TYR OH : rot -15:sc= -2.34! USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 255 THR OG1 : rot 180:sc= -0.442 USER MOD Single : A 256 THR OG1 : rot -129:sc= -0.191 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 222 THR OG1 : rot -19:sc= 0.267 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 6.896 3.146 9.655 1.00 15.00 N ATOM 2 CA GLY A 230 7.502 3.483 8.343 1.00 15.00 C ATOM 3 C GLY A 230 7.027 4.824 7.824 1.00 15.00 C ATOM 4 O GLY A 230 5.910 5.242 8.127 1.00 15.00 O ATOM 0 HA2 GLY A 230 8.588 3.495 8.438 1.00 15.00 H new ATOM 0 HA3 GLY A 230 7.254 2.706 7.619 1.00 15.00 H new ATOM 8 N PRO A 231 7.860 5.524 7.043 1.00 15.00 N ATOM 9 CA PRO A 231 7.568 6.836 6.508 1.00 15.00 C ATOM 10 C PRO A 231 7.262 6.754 5.020 1.00 15.00 C ATOM 11 O PRO A 231 8.155 6.460 4.218 1.00 15.00 O ATOM 12 CB PRO A 231 8.910 7.547 6.738 1.00 15.00 C ATOM 13 CG PRO A 231 9.944 6.437 6.799 1.00 15.00 C ATOM 14 CD PRO A 231 9.195 5.136 6.604 1.00 15.00 C ATOM 0 HA PRO A 231 6.706 7.327 6.960 1.00 15.00 H new ATOM 0 HB2 PRO A 231 9.129 8.245 5.930 1.00 15.00 H new ATOM 0 HB3 PRO A 231 8.897 8.124 7.663 1.00 15.00 H new ATOM 0 HG2 PRO A 231 10.700 6.569 6.025 1.00 15.00 H new ATOM 0 HG3 PRO A 231 10.464 6.445 7.757 1.00 15.00 H new ATOM 0 HD2 PRO A 231 9.209 4.802 5.566 1.00 15.00 H new ATOM 0 HD3 PRO A 231 9.609 4.326 7.205 1.00 15.00 H new ATOM 22 N LEU A 232 6.019 6.955 4.622 1.00 15.00 N ATOM 23 CA LEU A 232 5.710 6.708 3.230 1.00 15.00 C ATOM 24 C LEU A 232 6.158 7.876 2.378 1.00 15.00 C ATOM 25 O LEU A 232 6.288 8.997 2.870 1.00 15.00 O ATOM 26 CB LEU A 232 4.235 6.398 2.942 1.00 15.00 C ATOM 27 CG LEU A 232 3.601 5.231 3.720 1.00 15.00 C ATOM 28 CD1 LEU A 232 4.610 4.427 4.533 1.00 15.00 C ATOM 29 CD2 LEU A 232 2.498 5.725 4.624 1.00 15.00 C ATOM 0 H LEU A 232 5.246 7.271 5.207 1.00 15.00 H new ATOM 0 HA LEU A 232 6.262 5.804 2.972 1.00 15.00 H new ATOM 0 HB2 LEU A 232 3.654 7.297 3.147 1.00 15.00 H new ATOM 0 HB3 LEU A 232 4.134 6.189 1.877 1.00 15.00 H new ATOM 0 HG LEU A 232 3.189 4.560 2.967 1.00 15.00 H new ATOM 0 HD11 LEU A 232 4.096 3.621 5.056 1.00 15.00 H new ATOM 0 HD12 LEU A 232 5.362 4.005 3.866 1.00 15.00 H new ATOM 0 HD13 LEU A 232 5.095 5.080 5.259 1.00 15.00 H new ATOM 0 HD21 LEU A 232 2.065 4.883 5.163 1.00 15.00 H new ATOM 0 HD22 LEU A 232 2.906 6.442 5.337 1.00 15.00 H new ATOM 0 HD23 LEU A 232 1.726 6.208 4.025 1.00 15.00 H new ATOM 41 N PRO A 233 6.353 7.640 1.075 1.00 15.00 N ATOM 42 CA PRO A 233 6.924 8.641 0.175 1.00 15.00 C ATOM 43 C PRO A 233 6.049 9.889 0.077 1.00 15.00 C ATOM 44 O PRO A 233 6.510 11.011 0.281 1.00 15.00 O ATOM 45 CB PRO A 233 6.965 7.919 -1.168 1.00 15.00 C ATOM 46 CG PRO A 233 6.888 6.453 -0.841 1.00 15.00 C ATOM 47 CD PRO A 233 6.000 6.395 0.356 1.00 15.00 C ATOM 0 HA PRO A 233 7.897 8.995 0.517 1.00 15.00 H new ATOM 0 HB2 PRO A 233 6.133 8.223 -1.802 1.00 15.00 H new ATOM 0 HB3 PRO A 233 7.881 8.152 -1.711 1.00 15.00 H new ATOM 0 HG2 PRO A 233 6.476 5.880 -1.672 1.00 15.00 H new ATOM 0 HG3 PRO A 233 7.874 6.040 -0.627 1.00 15.00 H new ATOM 0 HD2 PRO A 233 4.946 6.371 0.079 1.00 15.00 H new ATOM 0 HD3 PRO A 233 6.191 5.509 0.961 1.00 15.00 H new ATOM 55 N ASP A 234 4.783 9.673 -0.238 1.00 15.00 N ATOM 56 CA ASP A 234 3.806 10.752 -0.329 1.00 15.00 C ATOM 57 C ASP A 234 2.973 10.796 0.942 1.00 15.00 C ATOM 58 O ASP A 234 2.184 11.715 1.163 1.00 15.00 O ATOM 59 CB ASP A 234 2.885 10.552 -1.535 1.00 15.00 C ATOM 60 CG ASP A 234 3.642 10.374 -2.835 1.00 15.00 C ATOM 61 OD1 ASP A 234 3.951 11.385 -3.491 1.00 15.00 O ATOM 62 OD2 ASP A 234 3.927 9.211 -3.208 1.00 15.00 O1- ATOM 0 H ASP A 234 4.401 8.748 -0.438 1.00 15.00 H new ATOM 0 HA ASP A 234 4.342 11.693 -0.453 1.00 15.00 H new ATOM 0 HB2 ASP A 234 2.257 9.678 -1.364 1.00 15.00 H new ATOM 0 HB3 ASP A 234 2.219 11.411 -1.623 1.00 15.00 H new ATOM 67 N GLY A 235 3.139 9.770 1.766 1.00 15.00 N ATOM 68 CA GLY A 235 2.291 9.600 2.927 1.00 15.00 C ATOM 69 C GLY A 235 1.074 8.767 2.589 1.00 15.00 C ATOM 70 O GLY A 235 -0.057 9.135 2.910 1.00 15.00 O ATOM 0 H GLY A 235 3.851 9.049 1.649 1.00 15.00 H new ATOM 0 HA2 GLY A 235 2.855 9.120 3.727 1.00 15.00 H new ATOM 0 HA3 GLY A 235 1.977 10.575 3.299 1.00 15.00 H new ATOM 74 N TRP A 236 1.315 7.635 1.941 1.00 15.00 N ATOM 75 CA TRP A 236 0.244 6.787 1.455 1.00 15.00 C ATOM 76 C TRP A 236 0.304 5.411 2.078 1.00 15.00 C ATOM 77 O TRP A 236 1.373 4.858 2.227 1.00 15.00 O ATOM 78 CB TRP A 236 0.281 6.703 -0.051 1.00 15.00 C ATOM 79 CG TRP A 236 1.609 6.418 -0.718 1.00 15.00 C ATOM 80 CD1 TRP A 236 2.741 7.205 -0.797 1.00 15.00 C ATOM 81 CD2 TRP A 236 1.904 5.258 -1.499 1.00 15.00 C ATOM 82 NE1 TRP A 236 3.607 6.650 -1.678 1.00 15.00 N ATOM 83 CE2 TRP A 236 3.149 5.451 -2.085 1.00 15.00 C ATOM 84 CE3 TRP A 236 1.235 4.089 -1.785 1.00 15.00 C ATOM 85 CZ2 TRP A 236 3.725 4.525 -2.943 1.00 15.00 C ATOM 86 CZ3 TRP A 236 1.839 3.184 -2.640 1.00 15.00 C ATOM 87 CH2 TRP A 236 3.054 3.401 -3.200 1.00 15.00 C ATOM 0 H TRP A 236 2.252 7.284 1.741 1.00 15.00 H new ATOM 0 HA TRP A 236 -0.704 7.237 1.751 1.00 15.00 H new ATOM 0 HB2 TRP A 236 -0.420 5.927 -0.359 1.00 15.00 H new ATOM 0 HB3 TRP A 236 -0.095 7.647 -0.447 1.00 15.00 H new ATOM 0 HD1 TRP A 236 2.909 8.118 -0.244 1.00 15.00 H new ATOM 0 HE1 TRP A 236 4.479 7.078 -1.988 1.00 15.00 H new ATOM 0 HE3 TRP A 236 0.266 3.884 -1.354 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 4.690 4.709 -3.391 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 1.320 2.265 -2.871 1.00 15.00 H new ATOM 0 HH2 TRP A 236 3.482 2.659 -3.858 1.00 15.00 H new ATOM 98 N GLU A 237 -0.838 4.769 2.235 1.00 15.00 N ATOM 99 CA GLU A 237 -1.038 3.909 3.386 1.00 15.00 C ATOM 100 C GLU A 237 -0.586 2.498 3.148 1.00 15.00 C ATOM 101 O GLU A 237 -0.854 1.866 2.124 1.00 15.00 O ATOM 102 CB GLU A 237 -2.515 3.934 3.786 1.00 15.00 C ATOM 103 CG GLU A 237 -2.938 2.962 4.886 1.00 15.00 C ATOM 104 CD GLU A 237 -2.309 3.298 6.227 1.00 15.00 C ATOM 105 OE1 GLU A 237 -1.064 3.325 6.321 1.00 15.00 O ATOM 106 OE2 GLU A 237 -3.063 3.567 7.187 1.00 15.00 O1- ATOM 0 H GLU A 237 -1.629 4.824 1.593 1.00 15.00 H new ATOM 0 HA GLU A 237 -0.421 4.297 4.196 1.00 15.00 H new ATOM 0 HB2 GLU A 237 -2.764 4.945 4.109 1.00 15.00 H new ATOM 0 HB3 GLU A 237 -3.113 3.726 2.898 1.00 15.00 H new ATOM 0 HG2 GLU A 237 -4.024 2.977 4.983 1.00 15.00 H new ATOM 0 HG3 GLU A 237 -2.657 1.948 4.600 1.00 15.00 H new ATOM 113 N GLN A 238 0.095 2.048 4.177 1.00 15.00 N ATOM 114 CA GLN A 238 0.737 0.754 4.222 1.00 15.00 C ATOM 115 C GLN A 238 0.103 -0.068 5.318 1.00 15.00 C ATOM 116 O GLN A 238 0.220 0.249 6.502 1.00 15.00 O ATOM 117 CB GLN A 238 2.250 0.875 4.461 1.00 15.00 C ATOM 118 CG GLN A 238 2.907 -0.435 4.874 1.00 15.00 C ATOM 119 CD GLN A 238 3.595 -0.349 6.227 1.00 15.00 C ATOM 120 OE1 GLN A 238 4.783 -0.041 6.319 1.00 15.00 O ATOM 121 NE2 GLN A 238 2.850 -0.605 7.289 1.00 15.00 N ATOM 0 H GLN A 238 0.221 2.589 5.032 1.00 15.00 H new ATOM 0 HA GLN A 238 0.600 0.266 3.257 1.00 15.00 H new ATOM 0 HB2 GLN A 238 2.726 1.239 3.550 1.00 15.00 H new ATOM 0 HB3 GLN A 238 2.429 1.622 5.235 1.00 15.00 H new ATOM 0 HG2 GLN A 238 2.152 -1.221 4.905 1.00 15.00 H new ATOM 0 HG3 GLN A 238 3.637 -0.724 4.118 1.00 15.00 H new ATOM 0 HE21 GLN A 238 1.868 -0.857 7.175 1.00 15.00 H new ATOM 0 HE22 GLN A 238 3.257 -0.550 8.223 1.00 15.00 H new ATOM 130 N ALA A 239 -0.572 -1.113 4.923 1.00 15.00 N ATOM 131 CA ALA A 239 -1.296 -1.925 5.863 1.00 15.00 C ATOM 132 C ALA A 239 -0.833 -3.363 5.790 1.00 15.00 C ATOM 133 O ALA A 239 -0.416 -3.840 4.731 1.00 15.00 O ATOM 134 CB ALA A 239 -2.775 -1.824 5.583 1.00 15.00 C ATOM 0 H ALA A 239 -0.636 -1.423 3.953 1.00 15.00 H new ATOM 0 HA ALA A 239 -1.102 -1.562 6.872 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.323 -2.440 6.296 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -3.094 -0.786 5.680 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.978 -2.173 4.571 1.00 15.00 H new ATOM 140 N MET A 240 -0.911 -4.048 6.915 1.00 15.00 N ATOM 141 CA MET A 240 -0.502 -5.434 6.989 1.00 15.00 C ATOM 142 C MET A 240 -1.682 -6.330 6.671 1.00 15.00 C ATOM 143 O MET A 240 -2.588 -6.488 7.484 1.00 15.00 O ATOM 144 CB MET A 240 0.048 -5.778 8.382 1.00 15.00 C ATOM 145 CG MET A 240 1.393 -5.141 8.708 1.00 15.00 C ATOM 146 SD MET A 240 1.324 -3.342 8.855 1.00 15.00 S ATOM 147 CE MET A 240 0.226 -3.157 10.258 1.00 15.00 C ATOM 0 H MET A 240 -1.256 -3.663 7.794 1.00 15.00 H new ATOM 0 HA MET A 240 0.292 -5.595 6.260 1.00 15.00 H new ATOM 0 HB2 MET A 240 -0.678 -5.466 9.132 1.00 15.00 H new ATOM 0 HB3 MET A 240 0.144 -6.861 8.463 1.00 15.00 H new ATOM 0 HG2 MET A 240 1.767 -5.560 9.642 1.00 15.00 H new ATOM 0 HG3 MET A 240 2.109 -5.407 7.931 1.00 15.00 H new ATOM 0 HE1 MET A 240 0.356 -2.166 10.694 1.00 15.00 H new ATOM 0 HE2 MET A 240 -0.807 -3.276 9.930 1.00 15.00 H new ATOM 0 HE3 MET A 240 0.459 -3.916 11.005 1.00 15.00 H new ATOM 157 N THR A 241 -1.672 -6.916 5.490 1.00 15.00 N ATOM 158 CA THR A 241 -2.766 -7.766 5.076 1.00 15.00 C ATOM 159 C THR A 241 -2.464 -9.192 5.515 1.00 15.00 C ATOM 160 O THR A 241 -1.298 -9.573 5.624 1.00 15.00 O ATOM 161 CB THR A 241 -3.005 -7.691 3.548 1.00 15.00 C ATOM 162 OG1 THR A 241 -4.349 -8.080 3.242 1.00 15.00 O ATOM 163 CG2 THR A 241 -2.040 -8.583 2.783 1.00 15.00 C ATOM 0 H THR A 241 -0.922 -6.819 4.805 1.00 15.00 H new ATOM 0 HA THR A 241 -3.685 -7.421 5.549 1.00 15.00 H new ATOM 0 HB THR A 241 -2.835 -6.659 3.241 1.00 15.00 H new ATOM 0 HG1 THR A 241 -4.492 -8.028 2.274 1.00 15.00 H new ATOM 0 HG21 THR A 241 -2.240 -8.503 1.714 1.00 15.00 H new ATOM 0 HG22 THR A 241 -1.016 -8.269 2.985 1.00 15.00 H new ATOM 0 HG23 THR A 241 -2.172 -9.618 3.100 1.00 15.00 H new ATOM 171 N GLN A 242 -3.514 -9.959 5.786 1.00 15.00 N ATOM 172 CA GLN A 242 -3.395 -11.253 6.464 1.00 15.00 C ATOM 173 C GLN A 242 -2.522 -12.244 5.698 1.00 15.00 C ATOM 174 O GLN A 242 -1.939 -13.152 6.288 1.00 15.00 O ATOM 175 CB GLN A 242 -4.780 -11.844 6.663 1.00 15.00 C ATOM 176 CG GLN A 242 -5.718 -10.935 7.450 1.00 15.00 C ATOM 177 CD GLN A 242 -5.109 -10.458 8.761 1.00 15.00 C ATOM 178 OE1 GLN A 242 -4.297 -11.153 9.372 1.00 15.00 O ATOM 179 NE2 GLN A 242 -5.491 -9.269 9.199 1.00 15.00 N ATOM 0 H GLN A 242 -4.472 -9.706 5.544 1.00 15.00 H new ATOM 0 HA GLN A 242 -2.910 -11.074 7.424 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -5.221 -12.053 5.689 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -4.689 -12.798 7.183 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -5.978 -10.071 6.839 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -6.645 -11.469 7.658 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -6.166 -8.722 8.665 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -5.110 -8.900 10.070 1.00 15.00 H new ATOM 188 N ASP A 243 -2.471 -12.087 4.385 1.00 15.00 N ATOM 189 CA ASP A 243 -1.564 -12.876 3.538 1.00 15.00 C ATOM 190 C ASP A 243 -0.101 -12.632 3.918 1.00 15.00 C ATOM 191 O ASP A 243 0.799 -13.388 3.551 1.00 15.00 O ATOM 192 CB ASP A 243 -1.761 -12.503 2.079 1.00 15.00 C ATOM 193 CG ASP A 243 -0.960 -13.388 1.137 1.00 15.00 C ATOM 194 OD1 ASP A 243 -1.207 -14.613 1.112 1.00 15.00 O1- ATOM 195 OD2 ASP A 243 -0.077 -12.867 0.426 1.00 15.00 O ATOM 0 H ASP A 243 -3.047 -11.419 3.872 1.00 15.00 H new ATOM 0 HA ASP A 243 -1.798 -13.930 3.691 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -2.819 -12.576 1.829 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -1.470 -11.463 1.931 1.00 15.00 H new ATOM 200 N GLY A 244 0.109 -11.555 4.645 1.00 15.00 N ATOM 201 CA GLY A 244 1.428 -11.194 5.121 1.00 15.00 C ATOM 202 C GLY A 244 2.170 -10.298 4.156 1.00 15.00 C ATOM 203 O GLY A 244 3.334 -10.535 3.840 1.00 15.00 O ATOM 0 H GLY A 244 -0.628 -10.906 4.922 1.00 15.00 H new ATOM 0 HA2 GLY A 244 1.337 -10.689 6.083 1.00 15.00 H new ATOM 0 HA3 GLY A 244 2.010 -12.100 5.290 1.00 15.00 H new ATOM 207 N GLU A 245 1.484 -9.256 3.706 1.00 15.00 N ATOM 208 CA GLU A 245 2.076 -8.237 2.846 1.00 15.00 C ATOM 209 C GLU A 245 1.716 -6.858 3.366 1.00 15.00 C ATOM 210 O GLU A 245 0.550 -6.591 3.673 1.00 15.00 O ATOM 211 CB GLU A 245 1.575 -8.364 1.402 1.00 15.00 C ATOM 212 CG GLU A 245 2.159 -9.542 0.637 1.00 15.00 C ATOM 213 CD GLU A 245 3.640 -9.388 0.350 1.00 15.00 C ATOM 214 OE1 GLU A 245 3.988 -8.824 -0.707 1.00 15.00 O ATOM 215 OE2 GLU A 245 4.459 -9.850 1.167 1.00 15.00 O1- ATOM 0 H GLU A 245 0.502 -9.092 3.926 1.00 15.00 H new ATOM 0 HA GLU A 245 3.157 -8.379 2.856 1.00 15.00 H new ATOM 0 HB2 GLU A 245 0.489 -8.456 1.414 1.00 15.00 H new ATOM 0 HB3 GLU A 245 1.811 -7.445 0.866 1.00 15.00 H new ATOM 0 HG2 GLU A 245 1.999 -10.455 1.210 1.00 15.00 H new ATOM 0 HG3 GLU A 245 1.622 -9.658 -0.305 1.00 15.00 H new ATOM 222 N ILE A 246 2.708 -5.992 3.476 1.00 15.00 N ATOM 223 CA ILE A 246 2.455 -4.604 3.811 1.00 15.00 C ATOM 224 C ILE A 246 2.304 -3.801 2.524 1.00 15.00 C ATOM 225 O ILE A 246 3.282 -3.404 1.904 1.00 15.00 O ATOM 226 CB ILE A 246 3.562 -4.002 4.721 1.00 15.00 C ATOM 227 CG1 ILE A 246 4.941 -4.049 4.044 1.00 15.00 C ATOM 228 CG2 ILE A 246 3.599 -4.743 6.049 1.00 15.00 C ATOM 229 CD1 ILE A 246 6.073 -3.536 4.911 1.00 15.00 C ATOM 0 H ILE A 246 3.692 -6.225 3.339 1.00 15.00 H new ATOM 0 HA ILE A 246 1.530 -4.553 4.386 1.00 15.00 H new ATOM 0 HB ILE A 246 3.320 -2.954 4.898 1.00 15.00 H new ATOM 0 HG12 ILE A 246 5.157 -5.077 3.754 1.00 15.00 H new ATOM 0 HG13 ILE A 246 4.904 -3.460 3.127 1.00 15.00 H new ATOM 0 HG21 ILE A 246 4.377 -4.316 6.682 1.00 15.00 H new ATOM 0 HG22 ILE A 246 2.634 -4.647 6.546 1.00 15.00 H new ATOM 0 HG23 ILE A 246 3.813 -5.797 5.872 1.00 15.00 H new ATOM 0 HD11 ILE A 246 7.012 -3.603 4.361 1.00 15.00 H new ATOM 0 HD12 ILE A 246 5.883 -2.497 5.180 1.00 15.00 H new ATOM 0 HD13 ILE A 246 6.140 -4.139 5.817 1.00 15.00 H new ATOM 241 N TYR A 247 1.067 -3.556 2.124 1.00 15.00 N ATOM 242 CA TYR A 247 0.806 -2.994 0.809 1.00 15.00 C ATOM 243 C TYR A 247 0.812 -1.474 0.889 1.00 15.00 C ATOM 244 O TYR A 247 0.492 -0.897 1.923 1.00 15.00 O ATOM 245 CB TYR A 247 -0.541 -3.513 0.231 1.00 15.00 C ATOM 246 CG TYR A 247 -1.783 -2.842 0.807 1.00 15.00 C ATOM 247 CD1 TYR A 247 -1.994 -1.480 0.648 1.00 15.00 C ATOM 248 CD2 TYR A 247 -2.724 -3.566 1.528 1.00 15.00 C ATOM 249 CE1 TYR A 247 -3.075 -0.848 1.188 1.00 15.00 C ATOM 250 CE2 TYR A 247 -3.837 -2.938 2.075 1.00 15.00 C ATOM 251 CZ TYR A 247 -3.998 -1.572 1.905 1.00 15.00 C ATOM 252 OH TYR A 247 -5.081 -0.934 2.456 1.00 15.00 O ATOM 0 H TYR A 247 0.234 -3.735 2.685 1.00 15.00 H new ATOM 0 HA TYR A 247 1.597 -3.316 0.131 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -0.536 -3.370 -0.850 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -0.608 -4.586 0.411 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -1.280 -0.903 0.079 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -2.589 -4.629 1.665 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -3.205 0.216 1.053 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.569 -3.509 2.627 1.00 15.00 H new ATOM 0 HH TYR A 247 -4.925 0.034 2.457 1.00 15.00 H new ATOM 262 N TYR A 248 1.194 -0.851 -0.203 1.00 15.00 N ATOM 263 CA TYR A 248 1.190 0.595 -0.337 1.00 15.00 C ATOM 264 C TYR A 248 0.184 1.035 -1.390 1.00 15.00 C ATOM 265 O TYR A 248 0.319 0.700 -2.561 1.00 15.00 O ATOM 266 CB TYR A 248 2.593 1.050 -0.665 1.00 15.00 C ATOM 267 CG TYR A 248 3.472 1.100 0.556 1.00 15.00 C ATOM 268 CD1 TYR A 248 4.071 -0.054 1.051 1.00 15.00 C ATOM 269 CD2 TYR A 248 3.724 2.305 1.208 1.00 15.00 C ATOM 270 CE1 TYR A 248 4.887 -0.008 2.158 1.00 15.00 C ATOM 271 CE2 TYR A 248 4.546 2.350 2.304 1.00 15.00 C ATOM 272 CZ TYR A 248 5.126 1.197 2.777 1.00 15.00 C ATOM 273 OH TYR A 248 5.950 1.251 3.875 1.00 15.00 O ATOM 0 H TYR A 248 1.522 -1.338 -1.037 1.00 15.00 H new ATOM 0 HA TYR A 248 0.881 1.060 0.599 1.00 15.00 H new ATOM 0 HB2 TYR A 248 3.031 0.373 -1.399 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.555 2.038 -1.125 1.00 15.00 H new ATOM 0 HD1 TYR A 248 3.893 -0.999 0.560 1.00 15.00 H new ATOM 0 HD2 TYR A 248 3.267 3.214 0.846 1.00 15.00 H new ATOM 0 HE1 TYR A 248 5.337 -0.913 2.539 1.00 15.00 H new ATOM 0 HE2 TYR A 248 4.738 3.292 2.796 1.00 15.00 H new ATOM 0 HH TYR A 248 5.518 0.801 4.631 1.00 15.00 H new ATOM 283 N ILE A 249 -0.845 1.771 -0.970 1.00 15.00 N ATOM 284 CA ILE A 249 -1.794 2.348 -1.922 1.00 15.00 C ATOM 285 C ILE A 249 -1.917 3.854 -1.731 1.00 15.00 C ATOM 286 O ILE A 249 -2.060 4.352 -0.609 1.00 15.00 O ATOM 287 CB ILE A 249 -3.204 1.715 -1.854 1.00 15.00 C ATOM 288 CG1 ILE A 249 -3.843 1.891 -0.473 1.00 15.00 C ATOM 289 CG2 ILE A 249 -3.150 0.245 -2.238 1.00 15.00 C ATOM 290 CD1 ILE A 249 -5.166 1.171 -0.341 1.00 15.00 C ATOM 0 H ILE A 249 -1.041 1.980 0.009 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.382 2.126 -2.906 1.00 15.00 H new ATOM 0 HB ILE A 249 -3.833 2.241 -2.572 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -3.157 1.522 0.289 1.00 15.00 H new ATOM 0 HG13 ILE A 249 -3.992 2.953 -0.280 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -4.151 -0.182 -2.184 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -2.769 0.148 -3.254 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.491 -0.287 -1.551 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -5.570 1.332 0.658 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -5.866 1.557 -1.082 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -5.017 0.104 -0.504 1.00 15.00 H new ATOM 302 N ASN A 250 -1.840 4.578 -2.836 1.00 15.00 N ATOM 303 CA ASN A 250 -1.941 6.028 -2.806 1.00 15.00 C ATOM 304 C ASN A 250 -3.105 6.480 -3.667 1.00 15.00 C ATOM 305 O ASN A 250 -3.280 5.992 -4.783 1.00 15.00 O ATOM 306 CB ASN A 250 -0.652 6.678 -3.319 1.00 15.00 C ATOM 307 CG ASN A 250 -0.556 8.158 -2.963 1.00 15.00 C ATOM 308 OD1 ASN A 250 -1.556 8.815 -2.704 1.00 15.00 O ATOM 309 ND2 ASN A 250 0.649 8.699 -2.974 1.00 15.00 N ATOM 0 H ASN A 250 -1.707 4.184 -3.767 1.00 15.00 H new ATOM 0 HA ASN A 250 -2.101 6.336 -1.773 1.00 15.00 H new ATOM 0 HB2 ASN A 250 0.206 6.152 -2.901 1.00 15.00 H new ATOM 0 HB3 ASN A 250 -0.599 6.565 -4.402 1.00 15.00 H new ATOM 0 HD21 ASN A 250 0.765 9.690 -2.763 1.00 15.00 H new ATOM 0 HD22 ASN A 250 1.463 8.126 -3.194 1.00 15.00 H new ATOM 316 N HIS A 251 -3.876 7.424 -3.147 1.00 15.00 N ATOM 317 CA HIS A 251 -4.984 8.019 -3.880 1.00 15.00 C ATOM 318 C HIS A 251 -4.492 9.094 -4.840 1.00 15.00 C ATOM 319 O HIS A 251 -5.184 9.458 -5.787 1.00 15.00 O ATOM 320 CB HIS A 251 -6.013 8.602 -2.912 1.00 15.00 C ATOM 321 CG HIS A 251 -6.857 7.564 -2.235 1.00 15.00 C ATOM 322 ND1 HIS A 251 -8.173 7.279 -2.364 1.00 15.00 N flip ATOM 323 CD2 HIS A 251 -6.366 6.668 -1.306 1.00 15.00 C flip ATOM 324 CE1 HIS A 251 -8.455 6.233 -1.519 1.00 15.00 C flip ATOM 325 NE2 HIS A 251 -7.344 5.885 -0.897 1.00 15.00 N flip ATOM 0 H HIS A 251 -3.751 7.799 -2.206 1.00 15.00 H new ATOM 0 HA HIS A 251 -5.460 7.233 -4.467 1.00 15.00 H new ATOM 0 HB2 HIS A 251 -5.494 9.188 -2.153 1.00 15.00 H new ATOM 0 HB3 HIS A 251 -6.662 9.288 -3.455 1.00 15.00 H new ATOM 0 HD1 HIS A 251 -8.835 7.754 -2.977 1.00 15.00 H new ATOM 0 HD2 HIS A 251 -5.342 6.617 -0.968 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -9.423 5.773 -1.386 1.00 15.00 H new ATOM 334 N LYS A 252 -3.297 9.606 -4.583 1.00 15.00 N ATOM 335 CA LYS A 252 -2.689 10.590 -5.463 1.00 15.00 C ATOM 336 C LYS A 252 -1.848 9.889 -6.528 1.00 15.00 C ATOM 337 O LYS A 252 -1.650 10.409 -7.626 1.00 15.00 O ATOM 338 CB LYS A 252 -1.828 11.575 -4.662 1.00 15.00 C ATOM 339 CG LYS A 252 -1.354 12.771 -5.470 1.00 15.00 C ATOM 340 CD LYS A 252 -2.524 13.605 -5.967 1.00 15.00 C ATOM 341 CE LYS A 252 -2.062 14.757 -6.844 1.00 15.00 C ATOM 342 NZ LYS A 252 -3.204 15.585 -7.320 1.00 15.00 N1+ ATOM 0 H LYS A 252 -2.731 9.356 -3.773 1.00 15.00 H new ATOM 0 HA LYS A 252 -3.481 11.154 -5.955 1.00 15.00 H new ATOM 0 HB2 LYS A 252 -2.401 11.931 -3.805 1.00 15.00 H new ATOM 0 HB3 LYS A 252 -0.960 11.047 -4.268 1.00 15.00 H new ATOM 0 HG2 LYS A 252 -0.699 13.390 -4.856 1.00 15.00 H new ATOM 0 HG3 LYS A 252 -0.764 12.427 -6.319 1.00 15.00 H new ATOM 0 HD2 LYS A 252 -3.209 12.971 -6.530 1.00 15.00 H new ATOM 0 HD3 LYS A 252 -3.079 13.997 -5.115 1.00 15.00 H new ATOM 0 HE2 LYS A 252 -1.368 15.384 -6.284 1.00 15.00 H new ATOM 0 HE3 LYS A 252 -1.516 14.364 -7.702 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 -2.847 16.360 -7.915 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 -3.854 14.993 -7.876 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 -3.710 15.981 -6.502 1.00 15.00 H new ATOM 356 N ASN A 253 -1.337 8.709 -6.189 1.00 15.00 N ATOM 357 CA ASN A 253 -0.593 7.901 -7.153 1.00 15.00 C ATOM 358 C ASN A 253 -1.541 6.956 -7.879 1.00 15.00 C ATOM 359 O ASN A 253 -1.221 6.446 -8.951 1.00 15.00 O ATOM 360 CB ASN A 253 0.545 7.107 -6.484 1.00 15.00 C ATOM 361 CG ASN A 253 1.662 8.001 -5.968 1.00 15.00 C ATOM 362 OD1 ASN A 253 2.425 7.503 -5.003 1.00 15.00 O flip ATOM 363 ND2 ASN A 253 1.854 9.115 -6.448 1.00 15.00 N flip ATOM 0 H ASN A 253 -1.423 8.293 -5.262 1.00 15.00 H new ATOM 0 HA ASN A 253 -0.135 8.580 -7.872 1.00 15.00 H new ATOM 0 HB2 ASN A 253 0.139 6.526 -5.656 1.00 15.00 H new ATOM 0 HB3 ASN A 253 0.956 6.396 -7.201 1.00 15.00 H new ATOM 0 HD21 ASN A 253 1.245 9.463 -7.189 1.00 15.00 H new ATOM 0 HD22 ASN A 253 2.622 9.692 -6.106 1.00 15.00 H new ATOM 370 N LYS A 254 -2.701 6.723 -7.264 1.00 15.00 N ATOM 371 CA LYS A 254 -3.757 5.885 -7.836 1.00 15.00 C ATOM 372 C LYS A 254 -3.225 4.487 -8.170 1.00 15.00 C ATOM 373 O LYS A 254 -3.580 3.893 -9.189 1.00 15.00 O ATOM 374 CB LYS A 254 -4.347 6.579 -9.075 1.00 15.00 C ATOM 375 CG LYS A 254 -5.613 5.927 -9.609 1.00 15.00 C ATOM 376 CD LYS A 254 -6.300 6.803 -10.641 1.00 15.00 C ATOM 377 CE LYS A 254 -6.923 8.041 -10.011 1.00 15.00 C ATOM 378 NZ LYS A 254 -8.081 7.703 -9.139 1.00 15.00 N1+ ATOM 0 H LYS A 254 -2.936 7.112 -6.351 1.00 15.00 H new ATOM 0 HA LYS A 254 -4.552 5.756 -7.101 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -4.563 7.618 -8.827 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -3.596 6.589 -9.865 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -5.366 4.963 -10.055 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -6.298 5.731 -8.784 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -5.577 7.106 -11.399 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -7.073 6.227 -11.150 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -6.170 8.567 -9.425 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -7.248 8.723 -10.797 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -8.735 8.511 -9.102 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -8.576 6.874 -9.525 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -7.742 7.488 -8.180 1.00 15.00 H new ATOM 392 N THR A 255 -2.405 3.942 -7.279 1.00 15.00 N ATOM 393 CA THR A 255 -1.799 2.636 -7.525 1.00 15.00 C ATOM 394 C THR A 255 -1.519 1.849 -6.283 1.00 15.00 C ATOM 395 O THR A 255 -1.292 2.379 -5.191 1.00 15.00 O ATOM 396 CB THR A 255 -0.524 2.646 -8.382 1.00 15.00 C ATOM 397 OG1 THR A 255 0.101 1.355 -8.387 1.00 15.00 O ATOM 398 CG2 THR A 255 0.483 3.686 -7.909 1.00 15.00 C ATOM 0 H THR A 255 -2.146 4.375 -6.392 1.00 15.00 H new ATOM 0 HA THR A 255 -2.585 2.147 -8.100 1.00 15.00 H new ATOM 0 HB THR A 255 -0.836 2.907 -9.393 1.00 15.00 H new ATOM 0 HG1 THR A 255 0.909 1.385 -8.940 1.00 15.00 H new ATOM 0 HG21 THR A 255 1.366 3.653 -8.547 1.00 15.00 H new ATOM 0 HG22 THR A 255 0.034 4.678 -7.962 1.00 15.00 H new ATOM 0 HG23 THR A 255 0.771 3.472 -6.880 1.00 15.00 H new ATOM 406 N THR A 256 -1.570 0.570 -6.513 1.00 15.00 N ATOM 407 CA THR A 256 -1.350 -0.428 -5.488 1.00 15.00 C ATOM 408 C THR A 256 -0.003 -1.123 -5.693 1.00 15.00 C ATOM 409 O THR A 256 0.185 -1.894 -6.637 1.00 15.00 O ATOM 410 CB THR A 256 -2.466 -1.485 -5.477 1.00 15.00 C ATOM 411 OG1 THR A 256 -3.740 -0.845 -5.344 1.00 15.00 O ATOM 412 CG2 THR A 256 -2.258 -2.460 -4.327 1.00 15.00 C ATOM 0 H THR A 256 -1.769 0.176 -7.433 1.00 15.00 H new ATOM 0 HA THR A 256 -1.353 0.091 -4.530 1.00 15.00 H new ATOM 0 HB THR A 256 -2.436 -2.037 -6.417 1.00 15.00 H new ATOM 0 HG1 THR A 256 -4.243 -1.265 -4.615 1.00 15.00 H new ATOM 0 HG21 THR A 256 -3.055 -3.203 -4.331 1.00 15.00 H new ATOM 0 HG22 THR A 256 -1.296 -2.959 -4.443 1.00 15.00 H new ATOM 0 HG23 THR A 256 -2.273 -1.917 -3.382 1.00 15.00 H new ATOM 420 N SER A 257 0.929 -0.829 -4.807 1.00 15.00 N ATOM 421 CA SER A 257 2.256 -1.411 -4.844 1.00 15.00 C ATOM 422 C SER A 257 2.410 -2.397 -3.686 1.00 15.00 C ATOM 423 O SER A 257 1.978 -2.110 -2.571 1.00 15.00 O ATOM 424 CB SER A 257 3.301 -0.293 -4.748 1.00 15.00 C ATOM 425 OG SER A 257 4.619 -0.795 -4.905 1.00 15.00 O ATOM 0 H SER A 257 0.786 -0.176 -4.037 1.00 15.00 H new ATOM 0 HA SER A 257 2.404 -1.949 -5.781 1.00 15.00 H new ATOM 0 HB2 SER A 257 3.103 0.457 -5.513 1.00 15.00 H new ATOM 0 HB3 SER A 257 3.214 0.206 -3.783 1.00 15.00 H new ATOM 0 HG SER A 257 5.260 -0.057 -4.840 1.00 15.00 H new ATOM 431 N TRP A 258 3.027 -3.548 -3.952 1.00 15.00 N ATOM 432 CA TRP A 258 3.230 -4.563 -2.920 1.00 15.00 C ATOM 433 C TRP A 258 4.056 -4.041 -1.760 1.00 15.00 C ATOM 434 O TRP A 258 3.543 -3.814 -0.676 1.00 15.00 O ATOM 435 CB TRP A 258 3.953 -5.791 -3.486 1.00 15.00 C ATOM 436 CG TRP A 258 3.057 -6.850 -4.033 1.00 15.00 C ATOM 437 CD1 TRP A 258 3.172 -7.456 -5.244 1.00 15.00 C ATOM 438 CD2 TRP A 258 1.914 -7.428 -3.399 1.00 15.00 C ATOM 439 NE1 TRP A 258 2.192 -8.397 -5.394 1.00 15.00 N ATOM 440 CE2 TRP A 258 1.402 -8.393 -4.283 1.00 15.00 C ATOM 441 CE3 TRP A 258 1.273 -7.233 -2.172 1.00 15.00 C ATOM 442 CZ2 TRP A 258 0.288 -9.158 -3.984 1.00 15.00 C ATOM 443 CZ3 TRP A 258 0.151 -7.986 -1.884 1.00 15.00 C ATOM 444 CH2 TRP A 258 -0.326 -8.940 -2.792 1.00 15.00 C ATOM 0 H TRP A 258 3.394 -3.800 -4.870 1.00 15.00 H new ATOM 0 HA TRP A 258 2.234 -4.833 -2.568 1.00 15.00 H new ATOM 0 HB2 TRP A 258 4.630 -5.464 -4.276 1.00 15.00 H new ATOM 0 HB3 TRP A 258 4.568 -6.227 -2.699 1.00 15.00 H new ATOM 0 HD1 TRP A 258 3.928 -7.227 -5.981 1.00 15.00 H new ATOM 0 HE1 TRP A 258 2.071 -9.003 -6.205 1.00 15.00 H new ATOM 0 HE3 TRP A 258 1.647 -6.509 -1.464 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -0.080 -9.902 -4.674 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -0.365 -7.837 -0.947 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -1.203 -9.516 -2.538 1.00 15.00 H new ATOM 455 N LEU A 259 5.328 -3.820 -2.020 1.00 15.00 N ATOM 456 CA LEU A 259 6.296 -3.585 -0.968 1.00 15.00 C ATOM 457 C LEU A 259 6.788 -2.146 -0.910 1.00 15.00 C ATOM 458 O LEU A 259 6.648 -1.386 -1.874 1.00 15.00 O ATOM 459 CB LEU A 259 7.459 -4.556 -1.026 1.00 15.00 C ATOM 460 CG LEU A 259 7.356 -5.698 -0.015 1.00 15.00 C ATOM 461 CD1 LEU A 259 8.691 -6.411 0.082 1.00 15.00 C ATOM 462 CD2 LEU A 259 6.926 -5.170 1.355 1.00 15.00 C ATOM 0 H LEU A 259 5.719 -3.798 -2.962 1.00 15.00 H new ATOM 0 HA LEU A 259 5.756 -3.768 -0.039 1.00 15.00 H new ATOM 0 HB2 LEU A 259 7.521 -4.976 -2.030 1.00 15.00 H new ATOM 0 HB3 LEU A 259 8.386 -4.010 -0.851 1.00 15.00 H new ATOM 0 HG LEU A 259 6.599 -6.405 -0.354 1.00 15.00 H new ATOM 0 HD11 LEU A 259 8.617 -7.225 0.803 1.00 15.00 H new ATOM 0 HD12 LEU A 259 8.960 -6.814 -0.894 1.00 15.00 H new ATOM 0 HD13 LEU A 259 9.457 -5.707 0.407 1.00 15.00 H new ATOM 0 HD21 LEU A 259 6.859 -5.999 2.060 1.00 15.00 H new ATOM 0 HD22 LEU A 259 7.660 -4.448 1.713 1.00 15.00 H new ATOM 0 HD23 LEU A 259 5.953 -4.687 1.270 1.00 15.00 H new ATOM 474 N ASP A 260 7.363 -1.790 0.241 1.00 15.00 N ATOM 475 CA ASP A 260 7.554 -0.419 0.653 1.00 15.00 C ATOM 476 C ASP A 260 8.405 0.383 -0.319 1.00 15.00 C ATOM 477 O ASP A 260 9.533 0.033 -0.649 1.00 15.00 O ATOM 478 CB ASP A 260 8.176 -0.394 2.054 1.00 15.00 C ATOM 479 CG ASP A 260 9.420 -1.252 2.200 1.00 15.00 C ATOM 480 OD1 ASP A 260 9.319 -2.487 2.043 1.00 15.00 O1- ATOM 481 OD2 ASP A 260 10.492 -0.700 2.521 1.00 15.00 O ATOM 0 H ASP A 260 7.712 -2.468 0.918 1.00 15.00 H new ATOM 0 HA ASP A 260 6.574 0.058 0.666 1.00 15.00 H new ATOM 0 HB2 ASP A 260 8.427 0.636 2.309 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.431 -0.729 2.776 1.00 15.00 H new ATOM 486 N PRO A 261 7.838 1.521 -0.753 1.00 15.00 N ATOM 487 CA PRO A 261 8.411 2.405 -1.745 1.00 15.00 C ATOM 488 C PRO A 261 9.425 3.314 -1.187 1.00 15.00 C ATOM 489 O PRO A 261 10.133 4.096 -1.818 1.00 15.00 O ATOM 490 CB PRO A 261 7.199 3.070 -2.389 1.00 15.00 C ATOM 491 CG PRO A 261 6.241 3.194 -1.245 1.00 15.00 C ATOM 492 CD PRO A 261 6.542 2.040 -0.306 1.00 15.00 C ATOM 0 HA PRO A 261 9.001 1.885 -2.500 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.449 4.042 -2.814 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.788 2.465 -3.197 1.00 15.00 H new ATOM 0 HG2 PRO A 261 6.365 4.150 -0.737 1.00 15.00 H new ATOM 0 HG3 PRO A 261 5.210 3.150 -1.596 1.00 15.00 H new ATOM 0 HD2 PRO A 261 6.586 2.375 0.730 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.769 1.274 -0.361 1.00 15.00 H new ATOM 500 N ARG A 262 9.366 3.149 0.015 1.00 15.00 N ATOM 501 CA ARG A 262 10.099 3.914 1.021 1.00 15.00 C ATOM 502 C ARG A 262 11.541 3.416 1.073 1.00 15.00 C ATOM 503 O ARG A 262 12.420 4.042 1.669 1.00 15.00 O ATOM 504 CB ARG A 262 9.463 3.745 2.404 1.00 15.00 C ATOM 505 CG ARG A 262 9.703 2.363 2.992 1.00 15.00 C ATOM 506 CD ARG A 262 9.042 2.170 4.345 1.00 15.00 C ATOM 507 NE ARG A 262 9.243 0.804 4.837 1.00 15.00 N ATOM 508 CZ ARG A 262 8.482 0.211 5.757 1.00 15.00 C ATOM 509 NH1 ARG A 262 7.442 0.850 6.274 1.00 15.00 N1+ ATOM 510 NH2 ARG A 262 8.732 -1.041 6.126 1.00 15.00 N ATOM 0 H ARG A 262 8.773 2.431 0.430 1.00 15.00 H new ATOM 0 HA ARG A 262 10.069 4.969 0.748 1.00 15.00 H new ATOM 0 HB2 ARG A 262 9.866 4.499 3.080 1.00 15.00 H new ATOM 0 HB3 ARG A 262 8.390 3.924 2.331 1.00 15.00 H new ATOM 0 HG2 ARG A 262 9.327 1.610 2.300 1.00 15.00 H new ATOM 0 HG3 ARG A 262 10.776 2.198 3.091 1.00 15.00 H new ATOM 0 HD2 ARG A 262 9.454 2.882 5.060 1.00 15.00 H new ATOM 0 HD3 ARG A 262 7.975 2.379 4.266 1.00 15.00 H new ATOM 0 HE ARG A 262 10.020 0.270 4.448 1.00 15.00 H new ATOM 0 HH11 ARG A 262 7.222 1.798 5.968 1.00 15.00 H new ATOM 0 HH12 ARG A 262 6.861 0.394 6.978 1.00 15.00 H new ATOM 0 HH21 ARG A 262 9.508 -1.551 5.705 1.00 15.00 H new ATOM 0 HH22 ARG A 262 8.148 -1.491 6.830 1.00 15.00 H new ATOM 524 N LEU A 263 11.752 2.260 0.464 1.00 15.00 N ATOM 525 CA LEU A 263 13.022 1.568 0.512 1.00 15.00 C ATOM 526 C LEU A 263 13.903 2.028 -0.640 1.00 15.00 C ATOM 527 O LEU A 263 13.474 1.896 -1.805 1.00 15.00 O ATOM 528 CB LEU A 263 12.760 0.052 0.453 1.00 15.00 C ATOM 529 CG LEU A 263 13.937 -0.870 0.789 1.00 15.00 C ATOM 530 CD1 LEU A 263 14.866 -1.022 -0.400 1.00 15.00 C ATOM 531 CD2 LEU A 263 14.698 -0.353 1.997 1.00 15.00 C ATOM 532 OXT LEU A 263 15.023 2.513 -0.380 1.00 15.00 O ATOM 0 H LEU A 263 11.039 1.775 -0.081 1.00 15.00 H new ATOM 0 HA LEU A 263 13.547 1.797 1.440 1.00 15.00 H new ATOM 0 HB2 LEU A 263 11.943 -0.178 1.137 1.00 15.00 H new ATOM 0 HB3 LEU A 263 12.413 -0.193 -0.551 1.00 15.00 H new ATOM 0 HG LEU A 263 13.533 -1.853 1.032 1.00 15.00 H new ATOM 0 HD11 LEU A 263 15.692 -1.681 -0.134 1.00 15.00 H new ATOM 0 HD12 LEU A 263 14.316 -1.449 -1.239 1.00 15.00 H new ATOM 0 HD13 LEU A 263 15.258 -0.045 -0.683 1.00 15.00 H new ATOM 0 HD21 LEU A 263 15.529 -1.023 2.217 1.00 15.00 H new ATOM 0 HD22 LEU A 263 15.082 0.645 1.785 1.00 15.00 H new ATOM 0 HD23 LEU A 263 14.029 -0.309 2.857 1.00 15.00 H new TER 544 LEU A 263 ATOM 545 N THR B 222 2.011 -12.615 -7.181 1.00 15.00 N ATOM 546 CA THR B 222 0.546 -12.471 -7.065 1.00 15.00 C ATOM 547 C THR B 222 0.147 -11.002 -7.179 1.00 15.00 C ATOM 548 O THR B 222 0.996 -10.125 -7.049 1.00 15.00 O ATOM 549 CB THR B 222 0.050 -13.029 -5.713 1.00 15.00 C ATOM 550 OG1 THR B 222 0.897 -12.573 -4.648 1.00 15.00 O ATOM 551 CG2 THR B 222 0.025 -14.548 -5.730 1.00 15.00 C ATOM 0 HA THR B 222 0.086 -13.036 -7.876 1.00 15.00 H new ATOM 0 HB THR B 222 -0.964 -12.665 -5.549 1.00 15.00 H new ATOM 0 HG1 THR B 222 1.756 -12.279 -5.016 1.00 15.00 H new ATOM 0 HG21 THR B 222 -0.328 -14.917 -4.767 1.00 15.00 H new ATOM 0 HG22 THR B 222 -0.645 -14.892 -6.518 1.00 15.00 H new ATOM 0 HG23 THR B 222 1.030 -14.926 -5.917 1.00 15.00 H new ATOM 561 N PRO B 223 -1.134 -10.704 -7.459 1.00 15.00 N ATOM 562 CA PRO B 223 -1.646 -9.343 -7.414 1.00 15.00 C ATOM 563 C PRO B 223 -2.169 -8.997 -6.011 1.00 15.00 C ATOM 564 O PRO B 223 -2.672 -9.881 -5.314 1.00 15.00 O ATOM 565 CB PRO B 223 -2.800 -9.362 -8.430 1.00 15.00 C ATOM 566 CG PRO B 223 -3.055 -10.804 -8.768 1.00 15.00 C ATOM 567 CD PRO B 223 -2.181 -11.644 -7.874 1.00 15.00 C ATOM 0 HA PRO B 223 -0.884 -8.598 -7.642 1.00 15.00 H new ATOM 0 HB2 PRO B 223 -3.693 -8.899 -8.010 1.00 15.00 H new ATOM 0 HB3 PRO B 223 -2.538 -8.796 -9.324 1.00 15.00 H new ATOM 0 HG2 PRO B 223 -4.106 -11.052 -8.618 1.00 15.00 H new ATOM 0 HG3 PRO B 223 -2.828 -10.997 -9.816 1.00 15.00 H new ATOM 0 HD2 PRO B 223 -2.734 -12.035 -7.020 1.00 15.00 H new ATOM 0 HD3 PRO B 223 -1.767 -12.501 -8.405 1.00 15.00 H new ATOM 575 N PRO B 224 -2.093 -7.720 -5.561 1.00 15.00 N ATOM 576 CA PRO B 224 -2.600 -7.320 -4.261 1.00 15.00 C ATOM 577 C PRO B 224 -4.034 -6.817 -4.395 1.00 15.00 C ATOM 578 O PRO B 224 -4.594 -6.834 -5.498 1.00 15.00 O ATOM 579 CB PRO B 224 -1.642 -6.176 -3.865 1.00 15.00 C ATOM 580 CG PRO B 224 -1.103 -5.639 -5.155 1.00 15.00 C ATOM 581 CD PRO B 224 -1.613 -6.528 -6.266 1.00 15.00 C ATOM 0 HA PRO B 224 -2.630 -8.124 -3.526 1.00 15.00 H new ATOM 0 HB2 PRO B 224 -2.167 -5.401 -3.306 1.00 15.00 H new ATOM 0 HB3 PRO B 224 -0.838 -6.541 -3.226 1.00 15.00 H new ATOM 0 HG2 PRO B 224 -1.428 -4.610 -5.308 1.00 15.00 H new ATOM 0 HG3 PRO B 224 -0.013 -5.630 -5.141 1.00 15.00 H new ATOM 0 HD2 PRO B 224 -2.412 -6.047 -6.830 1.00 15.00 H new ATOM 0 HD3 PRO B 224 -0.824 -6.773 -6.977 1.00 15.00 H new ATOM 589 N PRO B 225 -4.666 -6.399 -3.292 1.00 15.00 N ATOM 590 CA PRO B 225 -5.944 -5.693 -3.359 1.00 15.00 C ATOM 591 C PRO B 225 -5.880 -4.557 -4.378 1.00 15.00 C ATOM 592 O PRO B 225 -4.855 -3.889 -4.492 1.00 15.00 O ATOM 593 CB PRO B 225 -6.099 -5.140 -1.942 1.00 15.00 C ATOM 594 CG PRO B 225 -5.371 -6.111 -1.082 1.00 15.00 C ATOM 595 CD PRO B 225 -4.210 -6.595 -1.901 1.00 15.00 C ATOM 0 HA PRO B 225 -6.774 -6.327 -3.670 1.00 15.00 H new ATOM 0 HB2 PRO B 225 -5.675 -4.139 -1.858 1.00 15.00 H new ATOM 0 HB3 PRO B 225 -7.149 -5.066 -1.657 1.00 15.00 H new ATOM 0 HG2 PRO B 225 -5.029 -5.638 -0.161 1.00 15.00 H new ATOM 0 HG3 PRO B 225 -6.018 -6.939 -0.794 1.00 15.00 H new ATOM 0 HD2 PRO B 225 -3.305 -6.025 -1.691 1.00 15.00 H new ATOM 0 HD3 PRO B 225 -3.983 -7.641 -1.696 1.00 15.00 H new ATOM 603 N ALA B 226 -6.963 -4.351 -5.120 1.00 15.00 N ATOM 604 CA ALA B 226 -7.023 -3.299 -6.140 1.00 15.00 C ATOM 605 C ALA B 226 -6.761 -1.919 -5.538 1.00 15.00 C ATOM 606 O ALA B 226 -6.522 -1.790 -4.340 1.00 15.00 O ATOM 607 CB ALA B 226 -8.379 -3.322 -6.829 1.00 15.00 C ATOM 0 H ALA B 226 -7.818 -4.900 -5.036 1.00 15.00 H new ATOM 0 HA ALA B 226 -6.241 -3.495 -6.873 1.00 15.00 H new ATOM 0 HB1 ALA B 226 -8.416 -2.538 -7.585 1.00 15.00 H new ATOM 0 HB2 ALA B 226 -8.529 -4.292 -7.304 1.00 15.00 H new ATOM 0 HB3 ALA B 226 -9.164 -3.153 -6.092 1.00 15.00 H new ATOM 613 N TYR B 227 -6.792 -0.880 -6.361 1.00 15.00 N ATOM 614 CA TYR B 227 -6.633 0.461 -5.832 1.00 15.00 C ATOM 615 C TYR B 227 -7.876 0.819 -5.025 1.00 15.00 C ATOM 616 O TYR B 227 -9.006 0.797 -5.515 1.00 15.00 O ATOM 617 CB TYR B 227 -6.323 1.474 -6.941 1.00 15.00 C ATOM 618 CG TYR B 227 -6.572 2.904 -6.536 1.00 15.00 C ATOM 619 CD1 TYR B 227 -6.013 3.424 -5.378 1.00 15.00 C ATOM 620 CD2 TYR B 227 -7.374 3.730 -7.306 1.00 15.00 C ATOM 621 CE1 TYR B 227 -6.248 4.726 -4.999 1.00 15.00 C ATOM 622 CE2 TYR B 227 -7.612 5.034 -6.937 1.00 15.00 C ATOM 623 CZ TYR B 227 -7.049 5.528 -5.785 1.00 15.00 C ATOM 624 OH TYR B 227 -7.291 6.830 -5.421 1.00 15.00 O ATOM 0 H TYR B 227 -6.922 -0.938 -7.371 1.00 15.00 H new ATOM 0 HA TYR B 227 -5.771 0.496 -5.166 1.00 15.00 H new ATOM 0 HB2 TYR B 227 -5.280 1.366 -7.240 1.00 15.00 H new ATOM 0 HB3 TYR B 227 -6.931 1.241 -7.815 1.00 15.00 H new ATOM 0 HD1 TYR B 227 -5.383 2.797 -4.764 1.00 15.00 H new ATOM 0 HD2 TYR B 227 -7.820 3.344 -8.211 1.00 15.00 H new ATOM 0 HE1 TYR B 227 -5.809 5.117 -4.093 1.00 15.00 H new ATOM 0 HE2 TYR B 227 -8.238 5.666 -7.550 1.00 15.00 H new ATOM 0 HH TYR B 227 -7.874 7.253 -6.086 1.00 15.00 H new ATOM 634 N LEU B 228 -7.613 1.182 -3.791 1.00 15.00 N ATOM 635 CA LEU B 228 -8.540 1.024 -2.693 1.00 15.00 C ATOM 636 C LEU B 228 -8.372 2.142 -1.679 1.00 15.00 C ATOM 637 O LEU B 228 -7.294 2.729 -1.590 1.00 15.00 O ATOM 638 CB LEU B 228 -8.344 -0.325 -1.993 1.00 15.00 C ATOM 639 CG LEU B 228 -8.979 -1.527 -2.694 1.00 15.00 C ATOM 640 CD1 LEU B 228 -8.740 -2.796 -1.894 1.00 15.00 C ATOM 641 CD2 LEU B 228 -10.470 -1.299 -2.902 1.00 15.00 C ATOM 0 H LEU B 228 -6.727 1.606 -3.516 1.00 15.00 H new ATOM 0 HA LEU B 228 -9.546 1.064 -3.110 1.00 15.00 H new ATOM 0 HB2 LEU B 228 -7.275 -0.509 -1.890 1.00 15.00 H new ATOM 0 HB3 LEU B 228 -8.754 -0.255 -0.986 1.00 15.00 H new ATOM 0 HG LEU B 228 -8.510 -1.642 -3.671 1.00 15.00 H new ATOM 0 HD11 LEU B 228 -9.198 -3.641 -2.407 1.00 15.00 H new ATOM 0 HD12 LEU B 228 -7.668 -2.968 -1.797 1.00 15.00 H new ATOM 0 HD13 LEU B 228 -9.182 -2.690 -0.903 1.00 15.00 H new ATOM 0 HD21 LEU B 228 -10.904 -2.165 -3.402 1.00 15.00 H new ATOM 0 HD22 LEU B 228 -10.955 -1.157 -1.936 1.00 15.00 H new ATOM 0 HD23 LEU B 228 -10.620 -0.412 -3.517 1.00 15.00 H new ATOM 653 N PRO B 229 -9.424 2.507 -0.935 1.00 15.00 N ATOM 654 CA PRO B 229 -9.229 3.338 0.231 1.00 15.00 C ATOM 655 C PRO B 229 -8.947 2.403 1.398 1.00 15.00 C ATOM 656 O PRO B 229 -9.530 1.321 1.498 1.00 15.00 O ATOM 657 CB PRO B 229 -10.578 4.046 0.420 1.00 15.00 C ATOM 658 CG PRO B 229 -11.526 3.436 -0.569 1.00 15.00 C ATOM 659 CD PRO B 229 -10.849 2.229 -1.166 1.00 15.00 C ATOM 0 HA PRO B 229 -8.413 4.056 0.149 1.00 15.00 H new ATOM 0 HB2 PRO B 229 -10.944 3.916 1.438 1.00 15.00 H new ATOM 0 HB3 PRO B 229 -10.479 5.118 0.251 1.00 15.00 H new ATOM 0 HG2 PRO B 229 -12.457 3.150 -0.080 1.00 15.00 H new ATOM 0 HG3 PRO B 229 -11.782 4.155 -1.347 1.00 15.00 H new ATOM 0 HD2 PRO B 229 -11.165 1.306 -0.680 1.00 15.00 H new ATOM 0 HD3 PRO B 229 -11.074 2.123 -2.227 1.00 15.00 H new ATOM 667 N PRO B 230 -8.074 2.820 2.316 1.00 15.00 N ATOM 668 CA PRO B 230 -7.140 1.915 2.976 1.00 15.00 C ATOM 669 C PRO B 230 -7.660 1.259 4.237 1.00 15.00 C ATOM 670 O PRO B 230 -8.463 1.820 4.985 1.00 15.00 O ATOM 671 CB PRO B 230 -5.961 2.837 3.322 1.00 15.00 C ATOM 672 CG PRO B 230 -6.402 4.240 3.009 1.00 15.00 C ATOM 673 CD PRO B 230 -7.886 4.193 2.777 1.00 15.00 C ATOM 0 HA PRO B 230 -6.908 1.071 2.327 1.00 15.00 H new ATOM 0 HB2 PRO B 230 -5.691 2.742 4.374 1.00 15.00 H new ATOM 0 HB3 PRO B 230 -5.078 2.570 2.741 1.00 15.00 H new ATOM 0 HG2 PRO B 230 -6.162 4.912 3.832 1.00 15.00 H new ATOM 0 HG3 PRO B 230 -5.886 4.619 2.127 1.00 15.00 H new ATOM 0 HD2 PRO B 230 -8.449 4.399 3.687 1.00 15.00 H new ATOM 0 HD3 PRO B 230 -8.207 4.922 2.032 1.00 15.00 H new ATOM 681 N GLU B 231 -7.137 0.060 4.461 1.00 15.00 N ATOM 682 CA GLU B 231 -7.639 -0.839 5.487 1.00 15.00 C ATOM 683 C GLU B 231 -6.759 -0.780 6.719 1.00 15.00 C ATOM 684 O GLU B 231 -5.557 -0.537 6.632 1.00 15.00 O ATOM 685 CB GLU B 231 -7.757 -2.282 4.971 1.00 15.00 C ATOM 686 CG GLU B 231 -6.609 -2.750 4.125 1.00 15.00 C ATOM 687 CD GLU B 231 -6.795 -4.168 3.621 1.00 15.00 C ATOM 688 OE1 GLU B 231 -7.756 -4.413 2.861 1.00 15.00 O ATOM 689 OE2 GLU B 231 -5.976 -5.042 3.971 1.00 15.00 O1- ATOM 0 H GLU B 231 -6.349 -0.316 3.933 1.00 15.00 H new ATOM 0 HA GLU B 231 -8.642 -0.507 5.757 1.00 15.00 H new ATOM 0 HB2 GLU B 231 -7.854 -2.951 5.826 1.00 15.00 H new ATOM 0 HB3 GLU B 231 -8.676 -2.370 4.391 1.00 15.00 H new ATOM 0 HG2 GLU B 231 -6.492 -2.079 3.274 1.00 15.00 H new ATOM 0 HG3 GLU B 231 -5.688 -2.693 4.705 1.00 15.00 H new ATOM 696 N ASP B 232 -7.373 -1.021 7.856 1.00 15.00 N ATOM 697 CA ASP B 232 -6.735 -0.785 9.145 1.00 15.00 C ATOM 698 C ASP B 232 -6.287 -2.081 9.848 1.00 15.00 C ATOM 699 O ASP B 232 -5.192 -2.117 10.413 1.00 15.00 O ATOM 700 CB ASP B 232 -7.670 0.022 10.051 1.00 15.00 C ATOM 701 CG ASP B 232 -7.042 0.357 11.387 1.00 15.00 C ATOM 702 OD1 ASP B 232 -6.200 1.282 11.439 1.00 15.00 O1- ATOM 703 OD2 ASP B 232 -7.381 -0.307 12.391 1.00 15.00 O ATOM 0 H ASP B 232 -8.324 -1.384 7.920 1.00 15.00 H new ATOM 0 HA ASP B 232 -5.827 -0.214 8.949 1.00 15.00 H new ATOM 0 HB2 ASP B 232 -7.952 0.945 9.545 1.00 15.00 H new ATOM 0 HB3 ASP B 232 -8.587 -0.544 10.217 1.00 15.00 H new ATOM 708 N PRO B 233 -7.121 -3.149 9.880 1.00 15.00 N ATOM 709 CA PRO B 233 -6.742 -4.411 10.529 1.00 15.00 C ATOM 710 C PRO B 233 -5.734 -5.223 9.713 1.00 15.00 C ATOM 711 O PRO B 233 -6.110 -5.745 8.642 1.00 15.00 O ATOM 712 CB PRO B 233 -8.067 -5.164 10.653 1.00 15.00 C ATOM 713 CG PRO B 233 -8.908 -4.641 9.543 1.00 15.00 C ATOM 714 CD PRO B 233 -8.490 -3.214 9.328 1.00 15.00 C ATOM 715 OXT PRO B 233 -4.581 -5.359 10.171 1.00 15.00 O ATOM 0 HA PRO B 233 -6.245 -4.236 11.483 1.00 15.00 H new ATOM 0 HB2 PRO B 233 -7.920 -6.240 10.564 1.00 15.00 H new ATOM 0 HB3 PRO B 233 -8.534 -4.985 11.621 1.00 15.00 H new ATOM 0 HG2 PRO B 233 -8.763 -5.229 8.636 1.00 15.00 H new ATOM 0 HG3 PRO B 233 -9.966 -4.701 9.796 1.00 15.00 H new ATOM 0 HD2 PRO B 233 -8.506 -2.950 8.271 1.00 15.00 H new ATOM 0 HD3 PRO B 233 -9.159 -2.522 9.840 1.00 15.00 H new TER 723 PRO B 233