USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 366 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= 0.4 F(o=-2.6,f=-1.8) USER MOD Set 1.2: B 211 TYR OH : rot -10:sc= -2.17! USER MOD Set 2.1: A 250 ASN : amide:sc= -0.173 K(o=-0.17,f=-12!) USER MOD Set 2.2: A 253 ASN : amide:sc= 0 K(o=-0.17,f=-1.6) USER MOD Set 3.1: A 238 GLN :FLIP amide:sc= 0.103 F(o=-1.7,f=-0.61) USER MOD Set 3.2: A 248 TYR OH : rot -67:sc= -0.715 USER MOD Single : A 240 MET CE :methyl 164:sc= -0.0973 (180deg=-0.493) USER MOD Single : A 241 THR OG1 : rot 180:sc= 0 USER MOD Single : A 242 GLN : amide:sc=-0.00477 K(o=-0.0048,f=-0.93) USER MOD Single : A 247 TYR OH : rot 180:sc= -0.598 USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 254 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 255 THR OG1 : rot 180:sc= -0.58 USER MOD Single : A 256 THR OG1 : rot 160:sc= -0.884 USER MOD Single : A 257 SER OG : rot 180:sc= -0.0109 USER MOD Single : B 206 SER OG : rot -25:sc= 0.251 USER MOD Single : B 212 SER OG : rot 180:sc= 0 USER MOD Single : B 214 TYR OH : rot 180:sc= 0 USER MOD Single : B 216 MET CE :methyl 165:sc= -0.0788 (180deg=-0.383) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 8.848 -1.114 -6.282 1.00 15.00 N ATOM 2 CA GLY A 230 10.220 -1.663 -6.196 1.00 15.00 C ATOM 3 C GLY A 230 10.529 -2.187 -4.814 1.00 15.00 C ATOM 4 O GLY A 230 9.741 -2.944 -4.246 1.00 15.00 O ATOM 0 HA2 GLY A 230 10.336 -2.466 -6.924 1.00 15.00 H new ATOM 0 HA3 GLY A 230 10.939 -0.887 -6.460 1.00 15.00 H new ATOM 10 N PRO A 231 11.680 -1.805 -4.249 1.00 15.00 N ATOM 11 CA PRO A 231 12.047 -2.137 -2.883 1.00 15.00 C ATOM 12 C PRO A 231 11.503 -1.100 -1.905 1.00 15.00 C ATOM 13 O PRO A 231 11.661 0.098 -2.118 1.00 15.00 O ATOM 14 CB PRO A 231 13.582 -2.104 -2.906 1.00 15.00 C ATOM 15 CG PRO A 231 13.980 -1.505 -4.225 1.00 15.00 C ATOM 16 CD PRO A 231 12.727 -1.016 -4.897 1.00 15.00 C ATOM 0 HA PRO A 231 11.644 -3.096 -2.559 1.00 15.00 H new ATOM 0 HB2 PRO A 231 13.969 -1.510 -2.078 1.00 15.00 H new ATOM 0 HB3 PRO A 231 13.993 -3.108 -2.797 1.00 15.00 H new ATOM 0 HG2 PRO A 231 14.681 -0.684 -4.077 1.00 15.00 H new ATOM 0 HG3 PRO A 231 14.484 -2.246 -4.846 1.00 15.00 H new ATOM 0 HD2 PRO A 231 12.579 0.053 -4.746 1.00 15.00 H new ATOM 0 HD3 PRO A 231 12.753 -1.186 -5.973 1.00 15.00 H new ATOM 24 N LEU A 232 10.869 -1.550 -0.838 1.00 15.00 N ATOM 25 CA LEU A 232 10.226 -0.632 0.093 1.00 15.00 C ATOM 26 C LEU A 232 10.947 -0.556 1.432 1.00 15.00 C ATOM 27 O LEU A 232 11.727 -1.444 1.773 1.00 15.00 O ATOM 28 CB LEU A 232 8.737 -0.931 0.314 1.00 15.00 C ATOM 29 CG LEU A 232 7.825 -0.530 -0.839 1.00 15.00 C ATOM 30 CD1 LEU A 232 8.056 0.909 -1.243 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.007 -1.449 -2.031 1.00 15.00 C ATOM 0 H LEU A 232 10.784 -2.536 -0.593 1.00 15.00 H new ATOM 0 HA LEU A 232 10.296 0.342 -0.390 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.619 -1.999 0.497 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.407 -0.415 1.216 1.00 15.00 H new ATOM 0 HG LEU A 232 6.797 -0.627 -0.489 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.391 1.167 -2.068 1.00 15.00 H new ATOM 0 HD12 LEU A 232 7.852 1.562 -0.395 1.00 15.00 H new ATOM 0 HD13 LEU A 232 9.092 1.037 -1.558 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.342 -1.136 -2.836 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.041 -1.400 -2.374 1.00 15.00 H new ATOM 0 HD23 LEU A 232 7.769 -2.472 -1.741 1.00 15.00 H new ATOM 43 N PRO A 233 10.696 0.527 2.214 1.00 15.00 N ATOM 44 CA PRO A 233 11.330 0.758 3.531 1.00 15.00 C ATOM 45 C PRO A 233 11.060 -0.354 4.543 1.00 15.00 C ATOM 46 O PRO A 233 11.591 -0.320 5.654 1.00 15.00 O ATOM 47 CB PRO A 233 10.654 2.048 4.002 1.00 15.00 C ATOM 48 CG PRO A 233 10.325 2.744 2.744 1.00 15.00 C ATOM 49 CD PRO A 233 9.784 1.654 1.885 1.00 15.00 C ATOM 0 HA PRO A 233 12.416 0.801 3.448 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.761 1.841 4.591 1.00 15.00 H new ATOM 0 HB3 PRO A 233 11.318 2.644 4.628 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.592 3.535 2.901 1.00 15.00 H new ATOM 0 HG3 PRO A 233 11.205 3.209 2.299 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.746 1.423 2.123 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.818 1.912 0.827 1.00 15.00 H new ATOM 57 N ASP A 234 10.155 -1.265 4.177 1.00 15.00 N ATOM 58 CA ASP A 234 9.803 -2.441 4.985 1.00 15.00 C ATOM 59 C ASP A 234 8.732 -2.089 5.996 1.00 15.00 C ATOM 60 O ASP A 234 8.395 -2.881 6.872 1.00 15.00 O ATOM 61 CB ASP A 234 11.022 -3.053 5.697 1.00 15.00 C ATOM 62 CG ASP A 234 12.062 -3.594 4.735 1.00 15.00 C ATOM 63 OD1 ASP A 234 11.906 -4.739 4.264 1.00 15.00 O ATOM 64 OD2 ASP A 234 13.051 -2.883 4.458 1.00 15.00 O1- ATOM 0 H ASP A 234 9.638 -1.208 3.300 1.00 15.00 H new ATOM 0 HA ASP A 234 9.418 -3.194 4.297 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.482 -2.296 6.332 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.687 -3.858 6.351 1.00 15.00 H new ATOM 69 N GLY A 235 8.171 -0.904 5.846 1.00 15.00 N ATOM 70 CA GLY A 235 7.027 -0.533 6.641 1.00 15.00 C ATOM 71 C GLY A 235 5.740 -0.945 5.965 1.00 15.00 C ATOM 72 O GLY A 235 4.743 -1.236 6.623 1.00 15.00 O ATOM 0 H GLY A 235 8.488 -0.192 5.188 1.00 15.00 H new ATOM 0 HA2 GLY A 235 7.093 -1.004 7.622 1.00 15.00 H new ATOM 0 HA3 GLY A 235 7.027 0.545 6.804 1.00 15.00 H new ATOM 76 N TRP A 236 5.781 -1.020 4.641 1.00 15.00 N ATOM 77 CA TRP A 236 4.587 -1.283 3.856 1.00 15.00 C ATOM 78 C TRP A 236 4.815 -2.192 2.669 1.00 15.00 C ATOM 79 O TRP A 236 5.885 -2.209 2.061 1.00 15.00 O ATOM 80 CB TRP A 236 3.899 0.010 3.408 1.00 15.00 C ATOM 81 CG TRP A 236 4.781 1.208 3.197 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.112 1.254 2.880 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.350 2.566 3.306 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.529 2.563 2.817 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.461 3.385 3.068 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.118 3.161 3.589 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.379 4.776 3.113 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.034 4.538 3.629 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.159 5.334 3.394 1.00 15.00 C ATOM 0 H TRP A 236 6.631 -0.902 4.090 1.00 15.00 H new ATOM 0 HA TRP A 236 3.925 -1.820 4.535 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.371 -0.191 2.476 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.146 0.269 4.152 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.740 0.393 2.706 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.480 2.872 2.616 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.245 2.553 3.774 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.247 5.393 2.933 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.086 5.007 3.845 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.065 6.409 3.435 1.00 15.00 H new ATOM 100 N GLU A 237 3.752 -2.918 2.345 1.00 15.00 N ATOM 101 CA GLU A 237 3.732 -3.887 1.271 1.00 15.00 C ATOM 102 C GLU A 237 2.655 -3.484 0.257 1.00 15.00 C ATOM 103 O GLU A 237 1.591 -2.990 0.644 1.00 15.00 O ATOM 104 CB GLU A 237 3.435 -5.265 1.877 1.00 15.00 C ATOM 105 CG GLU A 237 3.188 -6.365 0.862 1.00 15.00 C ATOM 106 CD GLU A 237 4.382 -6.626 -0.039 1.00 15.00 C ATOM 107 OE1 GLU A 237 4.559 -5.896 -1.034 1.00 15.00 O1- ATOM 108 OE2 GLU A 237 5.150 -7.568 0.250 1.00 15.00 O ATOM 0 H GLU A 237 2.862 -2.843 2.837 1.00 15.00 H new ATOM 0 HA GLU A 237 4.691 -3.925 0.754 1.00 15.00 H new ATOM 0 HB2 GLU A 237 4.273 -5.556 2.511 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.561 -5.182 2.522 1.00 15.00 H new ATOM 0 HG2 GLU A 237 2.930 -7.284 1.388 1.00 15.00 H new ATOM 0 HG3 GLU A 237 2.329 -6.097 0.247 1.00 15.00 H new ATOM 115 N GLN A 238 2.917 -3.719 -1.024 1.00 15.00 N ATOM 116 CA GLN A 238 2.000 -3.309 -2.083 1.00 15.00 C ATOM 117 C GLN A 238 0.980 -4.421 -2.387 1.00 15.00 C ATOM 118 O GLN A 238 1.352 -5.516 -2.818 1.00 15.00 O ATOM 119 CB GLN A 238 2.793 -2.925 -3.351 1.00 15.00 C ATOM 120 CG GLN A 238 2.044 -3.134 -4.657 1.00 15.00 C ATOM 121 CD GLN A 238 2.946 -2.995 -5.874 1.00 15.00 C ATOM 122 OE1 GLN A 238 3.987 -2.181 -5.757 1.00 15.00 O flip ATOM 123 NE2 GLN A 238 2.718 -3.623 -6.907 1.00 15.00 N flip ATOM 0 H GLN A 238 3.758 -4.192 -1.355 1.00 15.00 H new ATOM 0 HA GLN A 238 1.445 -2.435 -1.743 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.083 -1.877 -3.278 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.713 -3.509 -3.378 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.589 -4.125 -4.657 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.232 -2.410 -4.726 1.00 15.00 H new ATOM 0 HE21 GLN A 238 1.908 -4.240 -6.960 1.00 15.00 H new ATOM 0 HE22 GLN A 238 3.339 -3.527 -7.710 1.00 15.00 H new ATOM 132 N ALA A 239 -0.303 -4.155 -2.133 1.00 15.00 N ATOM 133 CA ALA A 239 -1.359 -5.097 -2.469 1.00 15.00 C ATOM 134 C ALA A 239 -1.993 -4.710 -3.800 1.00 15.00 C ATOM 135 O ALA A 239 -2.097 -3.525 -4.121 1.00 15.00 O ATOM 136 CB ALA A 239 -2.399 -5.153 -1.360 1.00 15.00 C ATOM 0 H ALA A 239 -0.630 -3.294 -1.696 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.929 -6.093 -2.569 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.181 -5.863 -1.630 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.924 -5.471 -0.432 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.838 -4.165 -1.223 1.00 15.00 H new ATOM 142 N MET A 240 -2.411 -5.702 -4.564 1.00 15.00 N ATOM 143 CA MET A 240 -2.872 -5.477 -5.926 1.00 15.00 C ATOM 144 C MET A 240 -4.340 -5.862 -6.078 1.00 15.00 C ATOM 145 O MET A 240 -4.724 -6.990 -5.770 1.00 15.00 O ATOM 146 CB MET A 240 -2.025 -6.303 -6.898 1.00 15.00 C ATOM 147 CG MET A 240 -0.528 -6.060 -6.767 1.00 15.00 C ATOM 148 SD MET A 240 0.453 -7.141 -7.828 1.00 15.00 S ATOM 149 CE MET A 240 -0.140 -6.664 -9.451 1.00 15.00 C ATOM 0 H MET A 240 -2.442 -6.677 -4.265 1.00 15.00 H new ATOM 0 HA MET A 240 -2.768 -4.416 -6.152 1.00 15.00 H new ATOM 0 HB2 MET A 240 -2.228 -7.361 -6.733 1.00 15.00 H new ATOM 0 HB3 MET A 240 -2.333 -6.075 -7.918 1.00 15.00 H new ATOM 0 HG2 MET A 240 -0.310 -5.021 -7.015 1.00 15.00 H new ATOM 0 HG3 MET A 240 -0.230 -6.210 -5.729 1.00 15.00 H new ATOM 0 HE1 MET A 240 0.553 -7.024 -10.212 1.00 15.00 H new ATOM 0 HE2 MET A 240 -1.124 -7.100 -9.621 1.00 15.00 H new ATOM 0 HE3 MET A 240 -0.210 -5.578 -9.508 1.00 15.00 H new ATOM 159 N THR A 241 -5.153 -4.928 -6.560 1.00 15.00 N ATOM 160 CA THR A 241 -6.551 -5.214 -6.839 1.00 15.00 C ATOM 161 C THR A 241 -6.784 -5.330 -8.345 1.00 15.00 C ATOM 162 O THR A 241 -6.160 -4.611 -9.142 1.00 15.00 O ATOM 163 CB THR A 241 -7.504 -4.153 -6.231 1.00 15.00 C ATOM 164 OG1 THR A 241 -8.868 -4.505 -6.500 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.228 -2.761 -6.783 1.00 15.00 C ATOM 0 H THR A 241 -4.867 -3.970 -6.764 1.00 15.00 H new ATOM 0 HA THR A 241 -6.781 -6.168 -6.364 1.00 15.00 H new ATOM 0 HB THR A 241 -7.327 -4.135 -5.156 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.463 -3.830 -6.111 1.00 15.00 H new ATOM 0 HG21 THR A 241 -7.917 -2.047 -6.332 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.203 -2.473 -6.549 1.00 15.00 H new ATOM 0 HG23 THR A 241 -7.366 -2.764 -7.864 1.00 15.00 H new ATOM 173 N GLN A 242 -7.700 -6.230 -8.715 1.00 15.00 N ATOM 174 CA GLN A 242 -7.968 -6.579 -10.114 1.00 15.00 C ATOM 175 C GLN A 242 -8.430 -5.371 -10.927 1.00 15.00 C ATOM 176 O GLN A 242 -8.322 -5.352 -12.156 1.00 15.00 O ATOM 177 CB GLN A 242 -9.040 -7.667 -10.163 1.00 15.00 C ATOM 178 CG GLN A 242 -9.469 -8.056 -11.564 1.00 15.00 C ATOM 179 CD GLN A 242 -8.384 -8.794 -12.329 1.00 15.00 C ATOM 180 OE1 GLN A 242 -7.546 -9.477 -11.740 1.00 15.00 O ATOM 181 NE2 GLN A 242 -8.397 -8.675 -13.647 1.00 15.00 N ATOM 0 H GLN A 242 -8.280 -6.740 -8.049 1.00 15.00 H new ATOM 0 HA GLN A 242 -7.038 -6.938 -10.555 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -8.665 -8.553 -9.651 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -9.914 -7.325 -9.610 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -10.357 -8.685 -11.505 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -9.749 -7.159 -12.115 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -9.107 -8.100 -14.100 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -7.697 -9.158 -14.210 1.00 15.00 H new ATOM 190 N ASP A 243 -8.965 -4.381 -10.234 1.00 15.00 N ATOM 191 CA ASP A 243 -9.386 -3.129 -10.865 1.00 15.00 C ATOM 192 C ASP A 243 -8.203 -2.428 -11.546 1.00 15.00 C ATOM 193 O ASP A 243 -8.386 -1.518 -12.354 1.00 15.00 O ATOM 194 CB ASP A 243 -10.029 -2.201 -9.826 1.00 15.00 C ATOM 195 CG ASP A 243 -10.503 -0.886 -10.418 1.00 15.00 C ATOM 196 OD1 ASP A 243 -11.616 -0.846 -10.986 1.00 15.00 O ATOM 197 OD2 ASP A 243 -9.768 0.118 -10.313 1.00 15.00 O1- ATOM 0 H ASP A 243 -9.122 -4.415 -9.227 1.00 15.00 H new ATOM 0 HA ASP A 243 -10.124 -3.367 -11.631 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -10.875 -2.711 -9.365 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.309 -1.998 -9.033 1.00 15.00 H new ATOM 202 N GLY A 244 -6.993 -2.870 -11.230 1.00 15.00 N ATOM 203 CA GLY A 244 -5.811 -2.327 -11.869 1.00 15.00 C ATOM 204 C GLY A 244 -5.115 -1.265 -11.040 1.00 15.00 C ATOM 205 O GLY A 244 -4.506 -0.345 -11.589 1.00 15.00 O ATOM 0 H GLY A 244 -6.809 -3.598 -10.540 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -5.111 -3.138 -12.070 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -6.091 -1.901 -12.832 1.00 15.00 H new ATOM 209 N GLU A 245 -5.185 -1.390 -9.723 1.00 15.00 N ATOM 210 CA GLU A 245 -4.531 -0.440 -8.833 1.00 15.00 C ATOM 211 C GLU A 245 -3.828 -1.183 -7.708 1.00 15.00 C ATOM 212 O GLU A 245 -4.256 -2.268 -7.308 1.00 15.00 O ATOM 213 CB GLU A 245 -5.529 0.567 -8.248 1.00 15.00 C ATOM 214 CG GLU A 245 -6.061 1.574 -9.259 1.00 15.00 C ATOM 215 CD GLU A 245 -6.869 2.689 -8.621 1.00 15.00 C ATOM 216 OE1 GLU A 245 -7.979 2.421 -8.117 1.00 15.00 O1- ATOM 217 OE2 GLU A 245 -6.400 3.848 -8.632 1.00 15.00 O ATOM 0 H GLU A 245 -5.687 -2.139 -9.247 1.00 15.00 H new ATOM 0 HA GLU A 245 -3.799 0.116 -9.419 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.369 0.022 -7.818 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -5.048 1.107 -7.432 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -5.224 2.007 -9.806 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -6.683 1.054 -9.988 1.00 15.00 H new ATOM 224 N ILE A 246 -2.749 -0.606 -7.209 1.00 15.00 N ATOM 225 CA ILE A 246 -2.025 -1.191 -6.097 1.00 15.00 C ATOM 226 C ILE A 246 -1.981 -0.201 -4.942 1.00 15.00 C ATOM 227 O ILE A 246 -1.949 1.006 -5.164 1.00 15.00 O ATOM 228 CB ILE A 246 -0.592 -1.627 -6.506 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.273 -0.439 -6.948 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.653 -2.663 -7.618 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.097 0.166 -5.833 1.00 15.00 C ATOM 0 H ILE A 246 -2.355 0.268 -7.558 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.552 -2.091 -5.781 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.125 -2.064 -5.623 1.00 15.00 H new ATOM 0 HG12 ILE A 246 0.941 -0.765 -7.745 1.00 15.00 H new ATOM 0 HG13 ILE A 246 -0.373 0.332 -7.369 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.359 -2.960 -7.895 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.205 -3.537 -7.272 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.156 -2.236 -8.486 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.681 1.000 -6.223 1.00 15.00 H new ATOM 0 HD12 ILE A 246 0.435 0.524 -5.045 1.00 15.00 H new ATOM 0 HD13 ILE A 246 1.770 -0.589 -5.427 1.00 15.00 H new ATOM 243 N TYR A 247 -2.011 -0.703 -3.720 1.00 15.00 N ATOM 244 CA TYR A 247 -2.009 0.166 -2.553 1.00 15.00 C ATOM 245 C TYR A 247 -1.087 -0.393 -1.462 1.00 15.00 C ATOM 246 O TYR A 247 -1.066 -1.601 -1.220 1.00 15.00 O ATOM 247 CB TYR A 247 -3.441 0.361 -2.017 1.00 15.00 C ATOM 248 CG TYR A 247 -4.184 -0.918 -1.665 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.669 -1.763 -2.657 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.412 -1.270 -0.338 1.00 15.00 C ATOM 251 CE1 TYR A 247 -5.355 -2.919 -2.339 1.00 15.00 C ATOM 252 CE2 TYR A 247 -5.100 -2.426 -0.011 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.566 -3.247 -1.015 1.00 15.00 C ATOM 254 OH TYR A 247 -6.251 -4.396 -0.694 1.00 15.00 O ATOM 0 H TYR A 247 -2.037 -1.701 -3.509 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.625 1.141 -2.853 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.396 0.991 -1.129 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -4.020 0.904 -2.764 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.506 -1.511 -3.695 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -4.046 -0.630 0.451 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.725 -3.563 -3.123 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -5.270 -2.683 1.024 1.00 15.00 H new ATOM 0 HH TYR A 247 -6.311 -4.479 0.281 1.00 15.00 H new ATOM 264 N TYR A 248 -0.334 0.487 -0.797 1.00 15.00 N ATOM 265 CA TYR A 248 0.590 0.080 0.246 1.00 15.00 C ATOM 266 C TYR A 248 -0.082 0.073 1.607 1.00 15.00 C ATOM 267 O TYR A 248 -0.531 1.114 2.099 1.00 15.00 O ATOM 268 CB TYR A 248 1.814 0.996 0.277 1.00 15.00 C ATOM 269 CG TYR A 248 2.807 0.656 -0.797 1.00 15.00 C ATOM 270 CD1 TYR A 248 2.664 1.147 -2.087 1.00 15.00 C ATOM 271 CD2 TYR A 248 3.865 -0.193 -0.529 1.00 15.00 C ATOM 272 CE1 TYR A 248 3.550 0.793 -3.083 1.00 15.00 C ATOM 273 CE2 TYR A 248 4.754 -0.543 -1.515 1.00 15.00 C ATOM 274 CZ TYR A 248 4.593 -0.053 -2.793 1.00 15.00 C ATOM 275 OH TYR A 248 5.473 -0.421 -3.786 1.00 15.00 O ATOM 0 H TYR A 248 -0.352 1.492 -0.970 1.00 15.00 H new ATOM 0 HA TYR A 248 0.913 -0.935 0.016 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.494 2.031 0.158 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.296 0.921 1.252 1.00 15.00 H new ATOM 0 HD1 TYR A 248 1.847 1.816 -2.314 1.00 15.00 H new ATOM 0 HD2 TYR A 248 3.994 -0.586 0.469 1.00 15.00 H new ATOM 0 HE1 TYR A 248 3.425 1.178 -4.084 1.00 15.00 H new ATOM 0 HE2 TYR A 248 5.579 -1.202 -1.289 1.00 15.00 H new ATOM 0 HH TYR A 248 5.009 -0.979 -4.444 1.00 15.00 H new ATOM 285 N ILE A 249 -0.161 -1.104 2.203 1.00 15.00 N ATOM 286 CA ILE A 249 -0.651 -1.242 3.553 1.00 15.00 C ATOM 287 C ILE A 249 0.522 -1.241 4.524 1.00 15.00 C ATOM 288 O ILE A 249 1.316 -2.184 4.565 1.00 15.00 O ATOM 289 CB ILE A 249 -1.496 -2.528 3.713 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.790 -3.726 3.062 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.881 -2.326 3.110 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.584 -5.014 3.110 1.00 15.00 C ATOM 0 H ILE A 249 0.112 -1.983 1.763 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.300 -0.396 3.777 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.608 -2.739 4.776 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.573 -3.484 2.021 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.167 -3.883 3.559 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.466 -3.238 3.229 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.383 -1.504 3.619 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.786 -2.092 2.050 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -1.015 -5.810 2.629 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.779 -5.283 4.148 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.531 -4.878 2.587 1.00 15.00 H new ATOM 304 N ASN A 250 0.645 -0.173 5.294 1.00 15.00 N ATOM 305 CA ASN A 250 1.771 -0.025 6.196 1.00 15.00 C ATOM 306 C ASN A 250 1.423 -0.648 7.553 1.00 15.00 C ATOM 307 O ASN A 250 0.691 -0.039 8.335 1.00 15.00 O ATOM 308 CB ASN A 250 2.138 1.456 6.366 1.00 15.00 C ATOM 309 CG ASN A 250 3.389 1.680 7.206 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.714 0.901 8.098 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.098 2.762 6.928 1.00 15.00 N ATOM 0 H ASN A 250 -0.019 0.601 5.312 1.00 15.00 H new ATOM 0 HA ASN A 250 2.634 -0.540 5.774 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.287 1.900 5.382 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.301 1.979 6.829 1.00 15.00 H new ATOM 0 HD21 ASN A 250 4.942 2.969 7.461 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.800 3.389 6.180 1.00 15.00 H new ATOM 318 N HIS A 251 1.911 -1.878 7.819 1.00 15.00 N ATOM 319 CA HIS A 251 1.573 -2.600 9.040 1.00 15.00 C ATOM 320 C HIS A 251 2.263 -1.991 10.256 1.00 15.00 C ATOM 321 O HIS A 251 1.894 -2.271 11.396 1.00 15.00 O ATOM 322 CB HIS A 251 1.970 -4.077 8.913 1.00 15.00 C ATOM 323 CG HIS A 251 1.207 -4.841 7.867 1.00 15.00 C ATOM 324 ND1 HIS A 251 0.046 -5.529 7.953 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 1.634 -4.981 6.559 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 -0.206 -6.071 6.714 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 0.768 -5.721 5.895 1.00 15.00 N flip ATOM 0 H HIS A 251 2.541 -2.383 7.196 1.00 15.00 H new ATOM 0 HA HIS A 251 0.495 -2.522 9.180 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.034 -4.135 8.683 1.00 15.00 H new ATOM 0 HB3 HIS A 251 1.825 -4.563 9.878 1.00 15.00 H new ATOM 0 HD2 HIS A 251 2.535 -4.552 6.146 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -1.059 -6.681 6.455 1.00 15.00 H new ATOM 0 HE2 HIS A 251 0.839 -5.980 4.911 1.00 15.00 H new ATOM 336 N LYS A 252 3.279 -1.178 10.011 1.00 15.00 N ATOM 337 CA LYS A 252 4.037 -0.562 11.093 1.00 15.00 C ATOM 338 C LYS A 252 3.437 0.768 11.543 1.00 15.00 C ATOM 339 O LYS A 252 3.633 1.185 12.685 1.00 15.00 O ATOM 340 CB LYS A 252 5.498 -0.367 10.683 1.00 15.00 C ATOM 341 CG LYS A 252 6.296 -1.661 10.658 1.00 15.00 C ATOM 342 CD LYS A 252 6.353 -2.286 12.042 1.00 15.00 C ATOM 343 CE LYS A 252 7.154 -3.574 12.055 1.00 15.00 C ATOM 344 NZ LYS A 252 7.273 -4.128 13.428 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.599 -0.929 9.075 1.00 15.00 H new ATOM 0 HA LYS A 252 3.987 -1.245 11.941 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.532 0.091 9.695 1.00 15.00 H new ATOM 0 HB3 LYS A 252 5.972 0.330 11.374 1.00 15.00 H new ATOM 0 HG2 LYS A 252 5.841 -2.361 9.957 1.00 15.00 H new ATOM 0 HG3 LYS A 252 7.307 -1.463 10.301 1.00 15.00 H new ATOM 0 HD2 LYS A 252 6.796 -1.577 12.741 1.00 15.00 H new ATOM 0 HD3 LYS A 252 5.340 -2.486 12.391 1.00 15.00 H new ATOM 0 HE2 LYS A 252 6.676 -4.308 11.406 1.00 15.00 H new ATOM 0 HE3 LYS A 252 8.148 -3.389 11.649 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 7.826 -5.008 13.400 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 7.751 -3.437 14.041 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 6.325 -4.327 13.805 1.00 15.00 H new ATOM 358 N ASN A 253 2.734 1.451 10.650 1.00 15.00 N ATOM 359 CA ASN A 253 2.157 2.753 10.974 1.00 15.00 C ATOM 360 C ASN A 253 0.640 2.761 10.813 1.00 15.00 C ATOM 361 O ASN A 253 -0.006 3.764 11.117 1.00 15.00 O ATOM 362 CB ASN A 253 2.771 3.847 10.093 1.00 15.00 C ATOM 363 CG ASN A 253 4.237 4.096 10.394 1.00 15.00 C ATOM 364 OD1 ASN A 253 5.120 3.446 9.833 1.00 15.00 O ATOM 365 ND2 ASN A 253 4.508 5.049 11.274 1.00 15.00 N ATOM 0 H ASN A 253 2.549 1.129 9.700 1.00 15.00 H new ATOM 0 HA ASN A 253 2.388 2.953 12.020 1.00 15.00 H new ATOM 0 HB2 ASN A 253 2.663 3.565 9.045 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.214 4.774 10.233 1.00 15.00 H new ATOM 0 HD21 ASN A 253 5.477 5.267 11.508 1.00 15.00 H new ATOM 0 HD22 ASN A 253 3.748 5.565 11.717 1.00 15.00 H new ATOM 372 N LYS A 254 0.077 1.646 10.333 1.00 15.00 N ATOM 373 CA LYS A 254 -1.364 1.540 10.096 1.00 15.00 C ATOM 374 C LYS A 254 -1.788 2.549 9.015 1.00 15.00 C ATOM 375 O LYS A 254 -2.940 2.975 8.942 1.00 15.00 O ATOM 376 CB LYS A 254 -2.121 1.770 11.418 1.00 15.00 C ATOM 377 CG LYS A 254 -3.632 1.589 11.342 1.00 15.00 C ATOM 378 CD LYS A 254 -4.324 2.162 12.569 1.00 15.00 C ATOM 379 CE LYS A 254 -3.975 3.631 12.755 1.00 15.00 C ATOM 380 NZ LYS A 254 -4.706 4.249 13.892 1.00 15.00 N1+ ATOM 0 H LYS A 254 0.601 0.802 10.101 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.611 0.542 9.735 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.727 1.084 12.168 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -1.910 2.780 11.768 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -4.014 2.078 10.446 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.868 0.529 11.251 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -5.404 2.051 12.467 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -4.028 1.599 13.454 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -2.902 3.728 12.921 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -4.207 4.175 11.839 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -4.434 5.249 13.977 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -5.730 4.182 13.724 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -4.466 3.749 14.772 1.00 15.00 H new ATOM 394 N THR A 255 -0.859 2.870 8.125 1.00 15.00 N ATOM 395 CA THR A 255 -1.082 3.919 7.137 1.00 15.00 C ATOM 396 C THR A 255 -1.225 3.345 5.724 1.00 15.00 C ATOM 397 O THR A 255 -0.679 2.284 5.423 1.00 15.00 O ATOM 398 CB THR A 255 0.047 4.970 7.159 1.00 15.00 C ATOM 399 OG1 THR A 255 1.326 4.328 7.200 1.00 15.00 O ATOM 400 CG2 THR A 255 -0.099 5.899 8.353 1.00 15.00 C ATOM 0 H THR A 255 0.055 2.421 8.066 1.00 15.00 H new ATOM 0 HA THR A 255 -2.018 4.407 7.410 1.00 15.00 H new ATOM 0 HB THR A 255 -0.028 5.561 6.246 1.00 15.00 H new ATOM 0 HG1 THR A 255 2.033 5.007 7.212 1.00 15.00 H new ATOM 0 HG21 THR A 255 0.709 6.631 8.346 1.00 15.00 H new ATOM 0 HG22 THR A 255 -1.057 6.416 8.297 1.00 15.00 H new ATOM 0 HG23 THR A 255 -0.054 5.318 9.274 1.00 15.00 H new ATOM 408 N THR A 256 -1.993 4.019 4.870 1.00 15.00 N ATOM 409 CA THR A 256 -2.180 3.563 3.502 1.00 15.00 C ATOM 410 C THR A 256 -1.740 4.641 2.512 1.00 15.00 C ATOM 411 O THR A 256 -2.036 5.822 2.694 1.00 15.00 O ATOM 412 CB THR A 256 -3.656 3.206 3.242 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.189 2.512 4.376 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.792 2.330 2.005 1.00 15.00 C ATOM 0 H THR A 256 -2.492 4.878 5.103 1.00 15.00 H new ATOM 0 HA THR A 256 -1.567 2.672 3.361 1.00 15.00 H new ATOM 0 HB THR A 256 -4.210 4.130 3.077 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.167 2.567 4.363 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.843 2.091 1.842 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.402 2.862 1.137 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.228 1.408 2.148 1.00 15.00 H new ATOM 422 N SER A 257 -1.011 4.232 1.482 1.00 15.00 N ATOM 423 CA SER A 257 -0.571 5.141 0.428 1.00 15.00 C ATOM 424 C SER A 257 -0.444 4.375 -0.887 1.00 15.00 C ATOM 425 O SER A 257 0.024 3.246 -0.894 1.00 15.00 O ATOM 426 CB SER A 257 0.761 5.789 0.816 1.00 15.00 C ATOM 427 OG SER A 257 0.623 6.536 2.014 1.00 15.00 O ATOM 0 H SER A 257 -0.709 3.267 1.352 1.00 15.00 H new ATOM 0 HA SER A 257 -1.308 5.934 0.299 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.522 5.019 0.947 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.102 6.441 0.012 1.00 15.00 H new ATOM 0 HG SER A 257 1.484 6.942 2.248 1.00 15.00 H new ATOM 433 N TRP A 258 -0.840 5.000 -1.988 1.00 15.00 N ATOM 434 CA TRP A 258 -0.933 4.312 -3.279 1.00 15.00 C ATOM 435 C TRP A 258 0.402 3.731 -3.762 1.00 15.00 C ATOM 436 O TRP A 258 0.568 2.515 -3.820 1.00 15.00 O ATOM 437 CB TRP A 258 -1.466 5.263 -4.353 1.00 15.00 C ATOM 438 CG TRP A 258 -2.940 5.523 -4.276 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.549 6.708 -3.986 1.00 15.00 C ATOM 440 CD2 TRP A 258 -3.990 4.576 -4.503 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.913 6.559 -4.021 1.00 15.00 N ATOM 442 CE2 TRP A 258 -5.210 5.258 -4.335 1.00 15.00 C ATOM 443 CE3 TRP A 258 -4.018 3.220 -4.833 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.441 4.625 -4.486 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.239 2.594 -4.980 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.436 3.297 -4.808 1.00 15.00 C ATOM 0 H TRP A 258 -1.104 5.985 -2.018 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.618 3.479 -3.120 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -0.938 6.213 -4.274 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.233 4.850 -5.334 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -3.033 7.630 -3.761 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.595 7.296 -3.842 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -3.099 2.670 -4.971 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.367 5.165 -4.353 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.271 1.544 -5.232 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.376 2.779 -4.932 1.00 15.00 H new ATOM 457 N LEU A 259 1.345 4.599 -4.098 1.00 15.00 N ATOM 458 CA LEU A 259 2.522 4.195 -4.864 1.00 15.00 C ATOM 459 C LEU A 259 3.832 4.268 -4.090 1.00 15.00 C ATOM 460 O LEU A 259 3.939 4.937 -3.061 1.00 15.00 O ATOM 461 CB LEU A 259 2.623 4.958 -6.181 1.00 15.00 C ATOM 462 CG LEU A 259 1.901 4.279 -7.347 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.153 5.034 -8.644 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.347 2.821 -7.470 1.00 15.00 C ATOM 0 H LEU A 259 1.321 5.589 -3.854 1.00 15.00 H new ATOM 0 HA LEU A 259 2.367 3.138 -5.081 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.210 5.957 -6.043 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.675 5.080 -6.439 1.00 15.00 H new ATOM 0 HG LEU A 259 0.829 4.294 -7.150 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.632 4.536 -9.462 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.785 6.056 -8.548 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.223 5.051 -8.853 1.00 15.00 H new ATOM 0 HD21 LEU A 259 1.826 2.350 -8.303 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.422 2.783 -7.646 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.112 2.290 -6.548 1.00 15.00 H new ATOM 476 N ASP A 260 4.814 3.544 -4.627 1.00 15.00 N ATOM 477 CA ASP A 260 6.107 3.307 -3.987 1.00 15.00 C ATOM 478 C ASP A 260 6.836 4.618 -3.708 1.00 15.00 C ATOM 479 O ASP A 260 7.182 5.367 -4.621 1.00 15.00 O ATOM 480 CB ASP A 260 6.952 2.438 -4.930 1.00 15.00 C ATOM 481 CG ASP A 260 8.286 1.996 -4.353 1.00 15.00 C ATOM 482 OD1 ASP A 260 9.025 2.838 -3.801 1.00 15.00 O ATOM 483 OD2 ASP A 260 8.605 0.794 -4.487 1.00 15.00 O1- ATOM 0 H ASP A 260 4.730 3.096 -5.540 1.00 15.00 H new ATOM 0 HA ASP A 260 5.949 2.806 -3.032 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.377 1.553 -5.201 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.134 2.994 -5.850 1.00 15.00 H new ATOM 488 N PRO A 261 7.043 4.909 -2.414 1.00 15.00 N ATOM 489 CA PRO A 261 7.650 6.156 -1.955 1.00 15.00 C ATOM 490 C PRO A 261 9.175 6.183 -2.054 1.00 15.00 C ATOM 491 O PRO A 261 9.787 7.252 -1.983 1.00 15.00 O ATOM 492 CB PRO A 261 7.210 6.217 -0.498 1.00 15.00 C ATOM 493 CG PRO A 261 7.149 4.793 -0.073 1.00 15.00 C ATOM 494 CD PRO A 261 6.679 4.030 -1.281 1.00 15.00 C ATOM 0 HA PRO A 261 7.338 7.001 -2.568 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.918 6.783 0.108 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.241 6.705 -0.395 1.00 15.00 H new ATOM 0 HG2 PRO A 261 8.126 4.440 0.258 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.463 4.663 0.764 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.167 3.058 -1.355 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.605 3.846 -1.246 1.00 15.00 H new ATOM 502 N ARG A 262 9.795 5.015 -2.175 1.00 15.00 N ATOM 503 CA ARG A 262 11.249 4.935 -2.215 1.00 15.00 C ATOM 504 C ARG A 262 11.770 5.275 -3.609 1.00 15.00 C ATOM 505 O ARG A 262 12.935 5.635 -3.778 1.00 15.00 O ATOM 506 CB ARG A 262 11.743 3.555 -1.742 1.00 15.00 C ATOM 507 CG ARG A 262 13.201 3.272 -2.087 1.00 15.00 C ATOM 508 CD ARG A 262 13.732 2.022 -1.404 1.00 15.00 C ATOM 509 NE ARG A 262 13.918 2.207 0.037 1.00 15.00 N ATOM 510 CZ ARG A 262 14.124 1.211 0.895 1.00 15.00 C ATOM 511 NH1 ARG A 262 14.135 -0.045 0.467 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 14.321 1.475 2.180 1.00 15.00 N ATOM 0 H ARG A 262 9.317 4.117 -2.247 1.00 15.00 H new ATOM 0 HA ARG A 262 11.651 5.675 -1.523 1.00 15.00 H new ATOM 0 HB2 ARG A 262 11.615 3.484 -0.662 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.117 2.783 -2.189 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.300 3.161 -3.167 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.812 4.127 -1.797 1.00 15.00 H new ATOM 0 HD2 ARG A 262 13.041 1.197 -1.575 1.00 15.00 H new ATOM 0 HD3 ARG A 262 14.683 1.740 -1.857 1.00 15.00 H new ATOM 0 HE ARG A 262 13.888 3.158 0.405 1.00 15.00 H new ATOM 0 HH11 ARG A 262 13.985 -0.248 -0.521 1.00 15.00 H new ATOM 0 HH12 ARG A 262 14.293 -0.807 1.126 1.00 15.00 H new ATOM 0 HH21 ARG A 262 14.314 2.440 2.509 1.00 15.00 H new ATOM 0 HH22 ARG A 262 14.479 0.713 2.839 1.00 15.00 H new ATOM 526 N LEU A 263 10.904 5.147 -4.602 1.00 15.00 N ATOM 527 CA LEU A 263 11.271 5.452 -5.978 1.00 15.00 C ATOM 528 C LEU A 263 11.232 6.955 -6.261 1.00 15.00 C ATOM 529 O LEU A 263 11.699 7.401 -7.311 1.00 15.00 O ATOM 530 CB LEU A 263 10.351 4.712 -6.952 1.00 15.00 C ATOM 531 CG LEU A 263 10.413 3.184 -6.870 1.00 15.00 C ATOM 532 CD1 LEU A 263 9.461 2.563 -7.876 1.00 15.00 C ATOM 533 CD2 LEU A 263 11.833 2.694 -7.108 1.00 15.00 C ATOM 0 H LEU A 263 9.941 4.834 -4.482 1.00 15.00 H new ATOM 0 HA LEU A 263 12.297 5.114 -6.122 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.324 5.029 -6.770 1.00 15.00 H new ATOM 0 HB3 LEU A 263 10.603 5.016 -7.968 1.00 15.00 H new ATOM 0 HG LEU A 263 10.108 2.878 -5.869 1.00 15.00 H new ATOM 0 HD11 LEU A 263 9.516 1.477 -7.806 1.00 15.00 H new ATOM 0 HD12 LEU A 263 8.443 2.889 -7.663 1.00 15.00 H new ATOM 0 HD13 LEU A 263 9.740 2.876 -8.882 1.00 15.00 H new ATOM 0 HD21 LEU A 263 11.858 1.606 -7.046 1.00 15.00 H new ATOM 0 HD22 LEU A 263 12.165 3.009 -8.097 1.00 15.00 H new ATOM 0 HD23 LEU A 263 12.495 3.116 -6.352 1.00 15.00 H new ATOM 545 N ASP A 264 10.667 7.727 -5.338 1.00 15.00 N ATOM 546 CA ASP A 264 10.540 9.180 -5.516 1.00 15.00 C ATOM 547 C ASP A 264 11.888 9.908 -5.647 1.00 15.00 C ATOM 548 O ASP A 264 12.047 10.725 -6.552 1.00 15.00 O ATOM 549 CB ASP A 264 9.720 9.821 -4.390 1.00 15.00 C ATOM 550 CG ASP A 264 8.226 9.630 -4.560 1.00 15.00 C ATOM 551 OD1 ASP A 264 7.604 10.405 -5.319 1.00 15.00 O1- ATOM 552 OD2 ASP A 264 7.663 8.720 -3.922 1.00 15.00 O ATOM 0 H ASP A 264 10.288 7.377 -4.458 1.00 15.00 H new ATOM 0 HA ASP A 264 10.013 9.300 -6.463 1.00 15.00 H new ATOM 0 HB2 ASP A 264 10.029 9.394 -3.436 1.00 15.00 H new ATOM 0 HB3 ASP A 264 9.942 10.887 -4.349 1.00 15.00 H new ATOM 557 N PRO A 265 12.856 9.673 -4.734 1.00 15.00 N ATOM 558 CA PRO A 265 14.171 10.332 -4.783 1.00 15.00 C ATOM 559 C PRO A 265 14.919 10.058 -6.084 1.00 15.00 C ATOM 560 O PRO A 265 15.434 8.931 -6.257 1.00 15.00 O ATOM 561 CB PRO A 265 14.933 9.730 -3.596 1.00 15.00 C ATOM 562 CG PRO A 265 14.192 8.489 -3.249 1.00 15.00 C ATOM 563 CD PRO A 265 12.757 8.765 -3.589 1.00 15.00 C ATOM 564 OXT PRO A 265 15.001 10.976 -6.924 1.00 15.00 O ATOM 0 HA PRO A 265 14.071 11.416 -4.735 1.00 15.00 H new ATOM 0 HB2 PRO A 265 15.967 9.510 -3.862 1.00 15.00 H new ATOM 0 HB3 PRO A 265 14.960 10.421 -2.754 1.00 15.00 H new ATOM 0 HG2 PRO A 265 14.571 7.636 -3.812 1.00 15.00 H new ATOM 0 HG3 PRO A 265 14.305 8.248 -2.192 1.00 15.00 H new ATOM 0 HD2 PRO A 265 12.220 7.851 -3.844 1.00 15.00 H new ATOM 0 HD3 PRO A 265 12.226 9.224 -2.755 1.00 15.00 H new TER 572 PRO A 265 ATOM 573 N SER B 206 -5.585 11.488 -3.439 1.00 15.00 N ATOM 574 CA SER B 206 -6.840 10.724 -3.300 1.00 15.00 C ATOM 575 C SER B 206 -6.685 9.645 -2.233 1.00 15.00 C ATOM 576 O SER B 206 -5.801 8.795 -2.331 1.00 15.00 O ATOM 577 CB SER B 206 -7.209 10.102 -4.649 1.00 15.00 C ATOM 578 OG SER B 206 -6.087 9.468 -5.243 1.00 15.00 O ATOM 0 HA SER B 206 -7.641 11.395 -2.989 1.00 15.00 H new ATOM 0 HB2 SER B 206 -8.010 9.376 -4.511 1.00 15.00 H new ATOM 0 HB3 SER B 206 -7.590 10.874 -5.317 1.00 15.00 H new ATOM 0 HG SER B 206 -5.263 9.872 -4.899 1.00 15.00 H new ATOM 586 N PRO B 207 -7.540 9.671 -1.194 1.00 15.00 N ATOM 587 CA PRO B 207 -7.469 8.709 -0.089 1.00 15.00 C ATOM 588 C PRO B 207 -7.632 7.264 -0.558 1.00 15.00 C ATOM 589 O PRO B 207 -8.645 6.904 -1.159 1.00 15.00 O ATOM 590 CB PRO B 207 -8.637 9.109 0.820 1.00 15.00 C ATOM 591 CG PRO B 207 -8.956 10.516 0.445 1.00 15.00 C ATOM 592 CD PRO B 207 -8.635 10.636 -1.015 1.00 15.00 C ATOM 0 HA PRO B 207 -6.498 8.740 0.406 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.496 8.456 0.668 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.362 9.034 1.872 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -10.005 10.742 0.634 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -8.367 11.220 1.033 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -9.495 10.391 -1.639 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -8.328 11.648 -1.279 1.00 15.00 H new ATOM 600 N PRO B 208 -6.614 6.431 -0.309 1.00 15.00 N ATOM 601 CA PRO B 208 -6.646 5.007 -0.642 1.00 15.00 C ATOM 602 C PRO B 208 -7.580 4.233 0.287 1.00 15.00 C ATOM 603 O PRO B 208 -7.925 4.713 1.372 1.00 15.00 O ATOM 604 CB PRO B 208 -5.191 4.549 -0.438 1.00 15.00 C ATOM 605 CG PRO B 208 -4.392 5.797 -0.262 1.00 15.00 C ATOM 606 CD PRO B 208 -5.336 6.815 0.300 1.00 15.00 C ATOM 0 HA PRO B 208 -7.017 4.830 -1.652 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -5.104 3.902 0.435 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.838 3.976 -1.295 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.551 5.630 0.412 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -3.977 6.132 -1.213 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.376 6.774 1.388 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.046 7.830 0.030 1.00 15.00 H new ATOM 614 N PRO B 209 -8.012 3.032 -0.135 1.00 15.00 N ATOM 615 CA PRO B 209 -8.830 2.139 0.692 1.00 15.00 C ATOM 616 C PRO B 209 -8.206 1.898 2.065 1.00 15.00 C ATOM 617 O PRO B 209 -7.021 1.584 2.166 1.00 15.00 O ATOM 618 CB PRO B 209 -8.881 0.832 -0.116 1.00 15.00 C ATOM 619 CG PRO B 209 -7.847 0.979 -1.183 1.00 15.00 C ATOM 620 CD PRO B 209 -7.751 2.449 -1.455 1.00 15.00 C ATOM 0 HA PRO B 209 -9.815 2.560 0.893 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.670 -0.029 0.518 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.870 0.676 -0.547 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.888 0.578 -0.856 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -8.132 0.432 -2.082 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.768 2.728 -1.835 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.483 2.774 -2.194 1.00 15.00 H new ATOM 628 N PRO B 210 -9.011 2.052 3.130 1.00 15.00 N ATOM 629 CA PRO B 210 -8.547 1.930 4.520 1.00 15.00 C ATOM 630 C PRO B 210 -7.783 0.635 4.799 1.00 15.00 C ATOM 631 O PRO B 210 -8.225 -0.459 4.444 1.00 15.00 O ATOM 632 CB PRO B 210 -9.844 1.964 5.328 1.00 15.00 C ATOM 633 CG PRO B 210 -10.792 2.728 4.477 1.00 15.00 C ATOM 634 CD PRO B 210 -10.449 2.366 3.060 1.00 15.00 C ATOM 0 HA PRO B 210 -7.839 2.720 4.770 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -10.213 0.958 5.529 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -9.698 2.449 6.293 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -11.824 2.466 4.709 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -10.690 3.800 4.643 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -11.031 1.513 2.711 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.648 3.190 2.375 1.00 15.00 H new ATOM 642 N TYR B 211 -6.654 0.790 5.486 1.00 15.00 N ATOM 643 CA TYR B 211 -5.759 -0.312 5.841 1.00 15.00 C ATOM 644 C TYR B 211 -6.428 -1.339 6.770 1.00 15.00 C ATOM 645 O TYR B 211 -5.882 -2.418 7.009 1.00 15.00 O ATOM 646 CB TYR B 211 -4.494 0.291 6.484 1.00 15.00 C ATOM 647 CG TYR B 211 -3.645 -0.658 7.305 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.877 -1.649 6.709 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.612 -0.544 8.686 1.00 15.00 C ATOM 650 CE1 TYR B 211 -2.102 -2.502 7.473 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.840 -1.387 9.455 1.00 15.00 C ATOM 652 CZ TYR B 211 -2.086 -2.364 8.846 1.00 15.00 C ATOM 653 OH TYR B 211 -1.322 -3.214 9.609 1.00 15.00 O ATOM 0 H TYR B 211 -6.329 1.698 5.818 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.497 -0.864 4.939 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.873 0.709 5.692 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.796 1.121 7.123 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.885 -1.755 5.634 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -4.203 0.220 9.169 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -1.512 -3.272 6.998 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.827 -1.282 10.530 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.987 -3.945 9.049 1.00 15.00 H new ATOM 663 N SER B 212 -7.608 -1.013 7.283 1.00 15.00 N ATOM 664 CA SER B 212 -8.297 -1.897 8.217 1.00 15.00 C ATOM 665 C SER B 212 -8.627 -3.243 7.572 1.00 15.00 C ATOM 666 O SER B 212 -8.410 -4.297 8.175 1.00 15.00 O ATOM 667 CB SER B 212 -9.565 -1.232 8.748 1.00 15.00 C ATOM 668 OG SER B 212 -9.252 -0.058 9.486 1.00 15.00 O ATOM 0 H SER B 212 -8.106 -0.149 7.070 1.00 15.00 H new ATOM 0 HA SER B 212 -7.625 -2.085 9.054 1.00 15.00 H new ATOM 0 HB2 SER B 212 -10.223 -0.979 7.917 1.00 15.00 H new ATOM 0 HB3 SER B 212 -10.108 -1.931 9.383 1.00 15.00 H new ATOM 0 HG SER B 212 -10.079 0.352 9.815 1.00 15.00 H new ATOM 674 N ARG B 213 -9.171 -3.219 6.360 1.00 15.00 N ATOM 675 CA ARG B 213 -9.426 -4.453 5.640 1.00 15.00 C ATOM 676 C ARG B 213 -9.330 -4.222 4.136 1.00 15.00 C ATOM 677 O ARG B 213 -9.376 -3.084 3.671 1.00 15.00 O ATOM 678 CB ARG B 213 -10.792 -5.027 5.993 1.00 15.00 C ATOM 679 CG ARG B 213 -10.811 -6.540 5.898 1.00 15.00 C ATOM 680 CD ARG B 213 -10.375 -7.175 7.212 1.00 15.00 C ATOM 681 NE ARG B 213 -11.391 -7.011 8.255 1.00 15.00 N ATOM 682 CZ ARG B 213 -11.145 -7.008 9.566 1.00 15.00 C ATOM 683 NH1 ARG B 213 -9.905 -7.118 10.022 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -12.153 -6.889 10.423 1.00 15.00 N ATOM 0 H ARG B 213 -9.439 -2.369 5.864 1.00 15.00 H new ATOM 0 HA ARG B 213 -8.666 -5.175 5.939 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -11.063 -4.723 7.004 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -11.545 -4.612 5.323 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -11.815 -6.879 5.641 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -10.149 -6.866 5.095 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -10.180 -8.236 7.057 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -9.439 -6.724 7.541 1.00 15.00 H new ATOM 0 HE ARG B 213 -12.359 -6.890 7.956 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -9.127 -7.206 9.368 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -9.729 -7.114 11.027 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -13.109 -6.801 10.077 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -11.971 -6.886 11.427 1.00 15.00 H new ATOM 698 N TYR B 214 -9.236 -5.309 3.379 1.00 15.00 N ATOM 699 CA TYR B 214 -8.971 -5.226 1.949 1.00 15.00 C ATOM 700 C TYR B 214 -10.281 -5.145 1.178 1.00 15.00 C ATOM 701 O TYR B 214 -11.167 -5.981 1.358 1.00 15.00 O ATOM 702 CB TYR B 214 -8.159 -6.440 1.464 1.00 15.00 C ATOM 703 CG TYR B 214 -6.945 -6.785 2.316 1.00 15.00 C ATOM 704 CD1 TYR B 214 -6.569 -5.996 3.395 1.00 15.00 C ATOM 705 CD2 TYR B 214 -6.194 -7.925 2.054 1.00 15.00 C ATOM 706 CE1 TYR B 214 -5.497 -6.323 4.186 1.00 15.00 C ATOM 707 CE2 TYR B 214 -5.105 -8.258 2.840 1.00 15.00 C ATOM 708 CZ TYR B 214 -4.763 -7.454 3.908 1.00 15.00 C ATOM 709 OH TYR B 214 -3.691 -7.789 4.703 1.00 15.00 O ATOM 0 H TYR B 214 -9.340 -6.260 3.733 1.00 15.00 H new ATOM 0 HA TYR B 214 -8.386 -4.325 1.767 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -8.818 -7.308 1.429 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -7.826 -6.251 0.444 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -7.134 -5.103 3.617 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -6.465 -8.561 1.224 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -5.230 -5.696 5.024 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -4.526 -9.142 2.619 1.00 15.00 H new ATOM 0 HH TYR B 214 -3.283 -8.615 4.370 1.00 15.00 H new ATOM 719 N PRO B 215 -10.402 -4.151 0.287 1.00 15.00 N ATOM 720 CA PRO B 215 -11.628 -3.905 -0.490 1.00 15.00 C ATOM 721 C PRO B 215 -11.847 -4.921 -1.614 1.00 15.00 C ATOM 722 O PRO B 215 -12.769 -4.782 -2.416 1.00 15.00 O ATOM 723 CB PRO B 215 -11.380 -2.513 -1.078 1.00 15.00 C ATOM 724 CG PRO B 215 -9.899 -2.429 -1.210 1.00 15.00 C ATOM 725 CD PRO B 215 -9.346 -3.170 -0.030 1.00 15.00 C ATOM 0 HA PRO B 215 -12.521 -3.987 0.129 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -11.873 -2.395 -2.043 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.766 -1.730 -0.425 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -9.563 -2.876 -2.146 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.564 -1.392 -1.214 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -8.402 -3.660 -0.270 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -9.154 -2.502 0.809 1.00 15.00 H new ATOM 733 N MET B 216 -10.999 -5.938 -1.673 1.00 15.00 N ATOM 734 CA MET B 216 -11.082 -6.929 -2.736 1.00 15.00 C ATOM 735 C MET B 216 -11.720 -8.221 -2.233 1.00 15.00 C ATOM 736 O MET B 216 -12.061 -9.107 -3.019 1.00 15.00 O ATOM 737 CB MET B 216 -9.688 -7.203 -3.311 1.00 15.00 C ATOM 738 CG MET B 216 -9.694 -8.104 -4.539 1.00 15.00 C ATOM 739 SD MET B 216 -8.064 -8.276 -5.290 1.00 15.00 S ATOM 740 CE MET B 216 -7.161 -9.074 -3.966 1.00 15.00 C ATOM 0 H MET B 216 -10.249 -6.098 -1.001 1.00 15.00 H new ATOM 0 HA MET B 216 -11.716 -6.531 -3.528 1.00 15.00 H new ATOM 0 HB2 MET B 216 -9.220 -6.254 -3.571 1.00 15.00 H new ATOM 0 HB3 MET B 216 -9.071 -7.662 -2.539 1.00 15.00 H new ATOM 0 HG2 MET B 216 -10.065 -9.090 -4.258 1.00 15.00 H new ATOM 0 HG3 MET B 216 -10.388 -7.700 -5.276 1.00 15.00 H new ATOM 0 HE1 MET B 216 -6.230 -9.485 -4.357 1.00 15.00 H new ATOM 0 HE2 MET B 216 -6.937 -8.345 -3.187 1.00 15.00 H new ATOM 0 HE3 MET B 216 -7.765 -9.879 -3.547 1.00 15.00 H new ATOM 750 N ASP B 217 -11.890 -8.329 -0.922 1.00 15.00 N ATOM 751 CA ASP B 217 -12.462 -9.533 -0.333 1.00 15.00 C ATOM 752 C ASP B 217 -13.881 -9.267 0.143 1.00 15.00 C ATOM 753 O ASP B 217 -14.062 -9.013 1.353 1.00 15.00 O ATOM 754 CB ASP B 217 -11.615 -10.027 0.844 1.00 15.00 C ATOM 755 CG ASP B 217 -10.209 -10.413 0.446 1.00 15.00 C ATOM 756 OD1 ASP B 217 -10.043 -11.415 -0.278 1.00 15.00 O1- ATOM 757 OD2 ASP B 217 -9.260 -9.722 0.873 1.00 15.00 O ATOM 758 OXT ASP B 217 -14.810 -9.297 -0.691 1.00 15.00 O ATOM 0 H ASP B 217 -11.642 -7.603 -0.250 1.00 15.00 H new ATOM 0 HA ASP B 217 -12.476 -10.304 -1.103 1.00 15.00 H new ATOM 0 HB2 ASP B 217 -11.569 -9.246 1.603 1.00 15.00 H new ATOM 0 HB3 ASP B 217 -12.105 -10.887 1.300 1.00 15.00 H new TER 763 ASP B 217