USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=16 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= 0.314 F(o=-3.3,f=-2.5) USER MOD Set 1.2: B 211 TYR OH : rot -24:sc= -2.83! USER MOD Set 1.3: B 214 TYR OH : rot 180:sc= 0 USER MOD Single : A 238 GLN :FLIP amide:sc= -2.43! C(o=-3.5!,f=-2.4!) USER MOD Single : A 240 MET CE :methyl 165:sc= -0.144 (180deg=-0.586) USER MOD Single : A 241 THR OG1 : rot 76:sc= 1.12 USER MOD Single : A 242 GLN :FLIP amide:sc= -0.173 F(o=-2!,f=-0.17) USER MOD Single : A 247 TYR OH : rot 90:sc= -1.65 USER MOD Single : A 248 TYR OH : rot -120:sc= -0.561 USER MOD Single : A 250 ASN : amide:sc= -0.399 K(o=-0.4,f=-11!) USER MOD Single : A 252 LYS NZ :NH3+ 170:sc= 1.24 (180deg=1.04) USER MOD Single : A 253 ASN : amide:sc= -0.172 K(o=-0.17,f=-3!) USER MOD Single : A 254 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 THR OG1 : rot -169:sc= 0.0886 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot 24:sc= 0.187 USER MOD Single : B 212 SER OG : rot 180:sc= -0.966 USER MOD Single : B 216 MET CE :methyl 140:sc= -0.259 (180deg=-0.967) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 9.325 -1.447 -6.118 1.00 15.00 N ATOM 2 CA GLY A 230 10.702 -1.975 -5.958 1.00 15.00 C ATOM 3 C GLY A 230 11.008 -2.354 -4.525 1.00 15.00 C ATOM 4 O GLY A 230 10.223 -3.062 -3.894 1.00 15.00 O ATOM 0 HA2 GLY A 230 10.831 -2.848 -6.598 1.00 15.00 H new ATOM 0 HA3 GLY A 230 11.418 -1.225 -6.294 1.00 15.00 H new ATOM 10 N PRO A 231 12.158 -1.917 -3.987 1.00 15.00 N ATOM 11 CA PRO A 231 12.520 -2.128 -2.591 1.00 15.00 C ATOM 12 C PRO A 231 11.920 -1.053 -1.689 1.00 15.00 C ATOM 13 O PRO A 231 12.203 0.135 -1.847 1.00 15.00 O ATOM 14 CB PRO A 231 14.056 -2.037 -2.593 1.00 15.00 C ATOM 15 CG PRO A 231 14.455 -1.693 -3.999 1.00 15.00 C ATOM 16 CD PRO A 231 13.218 -1.201 -4.697 1.00 15.00 C ATOM 0 HA PRO A 231 12.147 -3.077 -2.206 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.401 -1.276 -1.893 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.502 -2.982 -2.282 1.00 15.00 H new ATOM 0 HG2 PRO A 231 15.231 -0.928 -4.004 1.00 15.00 H new ATOM 0 HG3 PRO A 231 14.865 -2.565 -4.508 1.00 15.00 H new ATOM 0 HD2 PRO A 231 13.106 -0.120 -4.613 1.00 15.00 H new ATOM 0 HD3 PRO A 231 13.229 -1.439 -5.761 1.00 15.00 H new ATOM 24 N LEU A 232 11.088 -1.470 -0.751 1.00 15.00 N ATOM 25 CA LEU A 232 10.363 -0.535 0.096 1.00 15.00 C ATOM 26 C LEU A 232 11.010 -0.395 1.465 1.00 15.00 C ATOM 27 O LEU A 232 11.798 -1.246 1.868 1.00 15.00 O ATOM 28 CB LEU A 232 8.878 -0.883 0.252 1.00 15.00 C ATOM 29 CG LEU A 232 8.000 -0.535 -0.946 1.00 15.00 C ATOM 30 CD1 LEU A 232 8.169 0.913 -1.356 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.279 -1.453 -2.119 1.00 15.00 C ATOM 0 H LEU A 232 10.896 -2.452 -0.555 1.00 15.00 H new ATOM 0 HA LEU A 232 10.418 0.423 -0.421 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.790 -1.952 0.448 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.490 -0.365 1.129 1.00 15.00 H new ATOM 0 HG LEU A 232 6.965 -0.680 -0.638 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.529 1.126 -2.212 1.00 15.00 H new ATOM 0 HD12 LEU A 232 7.891 1.561 -0.525 1.00 15.00 H new ATOM 0 HD13 LEU A 232 9.209 1.096 -1.626 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.637 -1.179 -2.956 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.323 -1.357 -2.416 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.077 -2.484 -1.830 1.00 15.00 H new ATOM 43 N PRO A 233 10.695 0.695 2.202 1.00 15.00 N ATOM 44 CA PRO A 233 11.255 0.959 3.542 1.00 15.00 C ATOM 45 C PRO A 233 10.936 -0.155 4.545 1.00 15.00 C ATOM 46 O PRO A 233 11.413 -0.127 5.677 1.00 15.00 O ATOM 47 CB PRO A 233 10.545 2.258 3.948 1.00 15.00 C ATOM 48 CG PRO A 233 10.298 2.917 2.648 1.00 15.00 C ATOM 49 CD PRO A 233 9.787 1.796 1.803 1.00 15.00 C ATOM 0 HA PRO A 233 12.343 1.021 3.530 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.617 2.061 4.484 1.00 15.00 H new ATOM 0 HB3 PRO A 233 11.166 2.871 4.601 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.570 3.723 2.735 1.00 15.00 H new ATOM 0 HG3 PRO A 233 11.208 3.353 2.236 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.743 1.565 2.014 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.855 2.020 0.738 1.00 15.00 H new ATOM 57 N ASP A 234 10.059 -1.079 4.128 1.00 15.00 N ATOM 58 CA ASP A 234 9.766 -2.321 4.863 1.00 15.00 C ATOM 59 C ASP A 234 8.690 -2.112 5.909 1.00 15.00 C ATOM 60 O ASP A 234 8.421 -2.989 6.730 1.00 15.00 O ATOM 61 CB ASP A 234 11.024 -2.928 5.499 1.00 15.00 C ATOM 62 CG ASP A 234 12.037 -3.379 4.469 1.00 15.00 C ATOM 63 OD1 ASP A 234 11.712 -4.274 3.662 1.00 15.00 O ATOM 64 OD2 ASP A 234 13.168 -2.843 4.465 1.00 15.00 O1- ATOM 0 H ASP A 234 9.527 -0.986 3.263 1.00 15.00 H new ATOM 0 HA ASP A 234 9.391 -3.033 4.127 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.485 -2.192 6.158 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.739 -3.778 6.119 1.00 15.00 H new ATOM 69 N GLY A 235 8.059 -0.956 5.863 1.00 15.00 N ATOM 70 CA GLY A 235 6.897 -0.727 6.685 1.00 15.00 C ATOM 71 C GLY A 235 5.631 -1.135 5.965 1.00 15.00 C ATOM 72 O GLY A 235 4.608 -1.397 6.591 1.00 15.00 O ATOM 0 H GLY A 235 8.330 -0.171 5.271 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.988 -1.290 7.614 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.841 0.327 6.956 1.00 15.00 H new ATOM 76 N TRP A 236 5.718 -1.226 4.642 1.00 15.00 N ATOM 77 CA TRP A 236 4.545 -1.455 3.809 1.00 15.00 C ATOM 78 C TRP A 236 4.765 -2.434 2.666 1.00 15.00 C ATOM 79 O TRP A 236 5.859 -2.552 2.112 1.00 15.00 O ATOM 80 CB TRP A 236 3.960 -0.141 3.277 1.00 15.00 C ATOM 81 CG TRP A 236 4.923 0.997 3.065 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.272 0.955 2.837 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.567 2.382 3.078 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.765 2.229 2.727 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.739 3.121 2.866 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.361 3.070 3.250 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.748 4.511 2.828 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.369 4.449 3.209 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.558 5.157 3.001 1.00 15.00 C ATOM 0 H TRP A 236 6.592 -1.144 4.123 1.00 15.00 H new ATOM 0 HA TRP A 236 3.824 -1.925 4.477 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.467 -0.349 2.328 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.188 0.192 3.971 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.860 0.053 2.756 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.742 2.473 2.567 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.439 2.531 3.412 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.664 5.060 2.667 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.444 4.990 3.339 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.534 6.236 2.977 1.00 15.00 H new ATOM 100 N GLU A 237 3.674 -3.110 2.322 1.00 15.00 N ATOM 101 CA GLU A 237 3.642 -4.121 1.283 1.00 15.00 C ATOM 102 C GLU A 237 2.682 -3.678 0.175 1.00 15.00 C ATOM 103 O GLU A 237 1.614 -3.133 0.461 1.00 15.00 O ATOM 104 CB GLU A 237 3.173 -5.439 1.910 1.00 15.00 C ATOM 105 CG GLU A 237 3.012 -6.585 0.930 1.00 15.00 C ATOM 106 CD GLU A 237 4.308 -6.964 0.249 1.00 15.00 C ATOM 107 OE1 GLU A 237 4.639 -6.356 -0.788 1.00 15.00 O1- ATOM 108 OE2 GLU A 237 4.997 -7.881 0.743 1.00 15.00 O ATOM 0 H GLU A 237 2.770 -2.964 2.771 1.00 15.00 H new ATOM 0 HA GLU A 237 4.631 -4.259 0.846 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.887 -5.734 2.679 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.219 -5.269 2.409 1.00 15.00 H new ATOM 0 HG2 GLU A 237 2.617 -7.454 1.456 1.00 15.00 H new ATOM 0 HG3 GLU A 237 2.277 -6.309 0.174 1.00 15.00 H new ATOM 115 N GLN A 238 3.050 -3.926 -1.077 1.00 15.00 N ATOM 116 CA GLN A 238 2.242 -3.492 -2.214 1.00 15.00 C ATOM 117 C GLN A 238 1.225 -4.580 -2.589 1.00 15.00 C ATOM 118 O GLN A 238 1.596 -5.620 -3.143 1.00 15.00 O ATOM 119 CB GLN A 238 3.150 -3.168 -3.407 1.00 15.00 C ATOM 120 CG GLN A 238 2.468 -2.439 -4.552 1.00 15.00 C ATOM 121 CD GLN A 238 3.412 -2.205 -5.717 1.00 15.00 C ATOM 122 OE1 GLN A 238 3.225 -1.103 -6.422 1.00 15.00 O flip ATOM 123 NE2 GLN A 238 4.317 -3.001 -5.968 1.00 15.00 N flip ATOM 0 H GLN A 238 3.902 -4.425 -1.332 1.00 15.00 H new ATOM 0 HA GLN A 238 1.694 -2.591 -1.938 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.984 -2.561 -3.055 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.571 -4.099 -3.788 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.610 -3.019 -4.891 1.00 15.00 H new ATOM 0 HG3 GLN A 238 2.086 -1.482 -4.197 1.00 15.00 H new ATOM 0 HE21 GLN A 238 4.429 -3.841 -5.401 1.00 15.00 H new ATOM 0 HE22 GLN A 238 4.955 -2.820 -6.743 1.00 15.00 H new ATOM 132 N ALA A 239 -0.046 -4.361 -2.256 1.00 15.00 N ATOM 133 CA ALA A 239 -1.093 -5.337 -2.526 1.00 15.00 C ATOM 134 C ALA A 239 -1.959 -4.888 -3.696 1.00 15.00 C ATOM 135 O ALA A 239 -2.113 -3.694 -3.935 1.00 15.00 O ATOM 136 CB ALA A 239 -1.945 -5.558 -1.286 1.00 15.00 C ATOM 0 H ALA A 239 -0.374 -3.511 -1.797 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.620 -6.282 -2.794 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -2.723 -6.290 -1.505 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.318 -5.926 -0.474 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.406 -4.616 -0.989 1.00 15.00 H new ATOM 142 N MET A 240 -2.505 -5.842 -4.433 1.00 15.00 N ATOM 143 CA MET A 240 -3.308 -5.535 -5.611 1.00 15.00 C ATOM 144 C MET A 240 -4.794 -5.706 -5.316 1.00 15.00 C ATOM 145 O MET A 240 -5.214 -6.742 -4.797 1.00 15.00 O ATOM 146 CB MET A 240 -2.913 -6.458 -6.768 1.00 15.00 C ATOM 147 CG MET A 240 -1.455 -6.342 -7.179 1.00 15.00 C ATOM 148 SD MET A 240 -0.992 -7.546 -8.438 1.00 15.00 S ATOM 149 CE MET A 240 -2.109 -7.102 -9.765 1.00 15.00 C ATOM 0 H MET A 240 -2.408 -6.838 -4.238 1.00 15.00 H new ATOM 0 HA MET A 240 -3.122 -4.497 -5.887 1.00 15.00 H new ATOM 0 HB2 MET A 240 -3.119 -7.490 -6.483 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.542 -6.234 -7.630 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.266 -5.337 -7.556 1.00 15.00 H new ATOM 0 HG3 MET A 240 -0.822 -6.477 -6.302 1.00 15.00 H new ATOM 0 HE1 MET A 240 -1.774 -7.566 -10.693 1.00 15.00 H new ATOM 0 HE2 MET A 240 -3.114 -7.451 -9.527 1.00 15.00 H new ATOM 0 HE3 MET A 240 -2.120 -6.019 -9.884 1.00 15.00 H new ATOM 159 N THR A 241 -5.591 -4.699 -5.641 1.00 15.00 N ATOM 160 CA THR A 241 -7.035 -4.828 -5.550 1.00 15.00 C ATOM 161 C THR A 241 -7.613 -5.058 -6.945 1.00 15.00 C ATOM 162 O THR A 241 -7.078 -4.548 -7.941 1.00 15.00 O ATOM 163 CB THR A 241 -7.709 -3.600 -4.885 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.105 -3.856 -4.691 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.539 -2.338 -5.720 1.00 15.00 C ATOM 0 H THR A 241 -5.264 -3.790 -5.968 1.00 15.00 H new ATOM 0 HA THR A 241 -7.247 -5.684 -4.909 1.00 15.00 H new ATOM 0 HB THR A 241 -7.220 -3.438 -3.924 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.223 -4.467 -3.934 1.00 15.00 H new ATOM 0 HG21 THR A 241 -8.026 -1.502 -5.218 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.478 -2.121 -5.840 1.00 15.00 H new ATOM 0 HG23 THR A 241 -7.992 -2.487 -6.700 1.00 15.00 H new ATOM 173 N GLN A 242 -8.714 -5.807 -7.003 1.00 15.00 N ATOM 174 CA GLN A 242 -9.297 -6.260 -8.264 1.00 15.00 C ATOM 175 C GLN A 242 -9.785 -5.089 -9.120 1.00 15.00 C ATOM 176 O GLN A 242 -10.140 -5.262 -10.285 1.00 15.00 O ATOM 177 CB GLN A 242 -10.452 -7.220 -7.983 1.00 15.00 C ATOM 178 CG GLN A 242 -10.914 -7.997 -9.203 1.00 15.00 C ATOM 179 CD GLN A 242 -12.129 -8.855 -8.926 1.00 15.00 C ATOM 180 OE1 GLN A 242 -12.998 -8.388 -8.046 1.00 15.00 O flip ATOM 181 NE2 GLN A 242 -12.294 -9.921 -9.513 1.00 15.00 N flip ATOM 0 H GLN A 242 -9.226 -6.116 -6.177 1.00 15.00 H new ATOM 0 HA GLN A 242 -8.518 -6.775 -8.826 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -10.146 -7.925 -7.209 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -11.294 -6.654 -7.584 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -11.144 -7.298 -10.007 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -10.100 -8.631 -9.554 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -11.599 -10.246 -10.185 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -13.126 -10.481 -9.328 1.00 15.00 H new ATOM 190 N ASP A 243 -9.803 -3.899 -8.533 1.00 15.00 N ATOM 191 CA ASP A 243 -10.189 -2.688 -9.254 1.00 15.00 C ATOM 192 C ASP A 243 -9.116 -2.306 -10.279 1.00 15.00 C ATOM 193 O ASP A 243 -9.295 -1.388 -11.082 1.00 15.00 O ATOM 194 CB ASP A 243 -10.416 -1.538 -8.264 1.00 15.00 C ATOM 195 CG ASP A 243 -11.121 -0.350 -8.890 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.339 -0.451 -9.157 1.00 15.00 O1- ATOM 197 OD2 ASP A 243 -10.472 0.693 -9.107 1.00 15.00 O ATOM 0 H ASP A 243 -9.554 -3.744 -7.556 1.00 15.00 H new ATOM 0 HA ASP A 243 -11.119 -2.882 -9.789 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.005 -1.901 -7.422 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.455 -1.214 -7.864 1.00 15.00 H new ATOM 202 N GLY A 244 -8.000 -3.033 -10.246 1.00 15.00 N ATOM 203 CA GLY A 244 -6.910 -2.783 -11.171 1.00 15.00 C ATOM 204 C GLY A 244 -5.861 -1.856 -10.595 1.00 15.00 C ATOM 205 O GLY A 244 -5.031 -1.318 -11.327 1.00 15.00 O ATOM 0 H GLY A 244 -7.833 -3.795 -9.589 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -6.444 -3.730 -11.442 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -7.309 -2.350 -12.088 1.00 15.00 H new ATOM 209 N GLU A 245 -5.875 -1.690 -9.281 1.00 15.00 N ATOM 210 CA GLU A 245 -4.982 -0.742 -8.626 1.00 15.00 C ATOM 211 C GLU A 245 -4.188 -1.437 -7.530 1.00 15.00 C ATOM 212 O GLU A 245 -4.685 -2.358 -6.884 1.00 15.00 O ATOM 213 CB GLU A 245 -5.782 0.414 -8.014 1.00 15.00 C ATOM 214 CG GLU A 245 -6.579 1.231 -9.017 1.00 15.00 C ATOM 215 CD GLU A 245 -5.703 1.974 -10.009 1.00 15.00 C ATOM 216 OE1 GLU A 245 -5.039 2.952 -9.609 1.00 15.00 O1- ATOM 217 OE2 GLU A 245 -5.683 1.590 -11.195 1.00 15.00 O ATOM 0 H GLU A 245 -6.493 -2.197 -8.647 1.00 15.00 H new ATOM 0 HA GLU A 245 -4.297 -0.347 -9.376 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.467 0.010 -7.268 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -5.094 1.077 -7.489 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -7.254 0.570 -9.561 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -7.200 1.949 -8.481 1.00 15.00 H new ATOM 224 N ILE A 246 -2.965 -0.987 -7.309 1.00 15.00 N ATOM 225 CA ILE A 246 -2.158 -1.509 -6.219 1.00 15.00 C ATOM 226 C ILE A 246 -2.040 -0.458 -5.124 1.00 15.00 C ATOM 227 O ILE A 246 -2.049 0.739 -5.402 1.00 15.00 O ATOM 228 CB ILE A 246 -0.742 -1.953 -6.671 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.170 -0.752 -6.964 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.831 -2.863 -7.888 1.00 15.00 C ATOM 231 CD1 ILE A 246 -0.186 0.036 -8.205 1.00 15.00 C ATOM 0 H ILE A 246 -2.510 -0.264 -7.867 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.665 -2.398 -5.844 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.296 -2.508 -5.846 1.00 15.00 H new ATOM 0 HG12 ILE A 246 0.146 -0.080 -6.106 1.00 15.00 H new ATOM 0 HG13 ILE A 246 1.195 -1.109 -7.061 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.172 -3.164 -8.191 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.416 -3.748 -7.638 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.312 -2.329 -8.707 1.00 15.00 H new ATOM 0 HD11 ILE A 246 0.515 0.862 -8.325 1.00 15.00 H new ATOM 0 HD12 ILE A 246 -0.132 -0.615 -9.077 1.00 15.00 H new ATOM 0 HD13 ILE A 246 -1.198 0.430 -8.108 1.00 15.00 H new ATOM 243 N TYR A 247 -1.952 -0.906 -3.885 1.00 15.00 N ATOM 244 CA TYR A 247 -1.899 -0.003 -2.748 1.00 15.00 C ATOM 245 C TYR A 247 -0.922 -0.527 -1.693 1.00 15.00 C ATOM 246 O TYR A 247 -0.848 -1.736 -1.454 1.00 15.00 O ATOM 247 CB TYR A 247 -3.300 0.165 -2.134 1.00 15.00 C ATOM 248 CG TYR A 247 -3.949 -1.137 -1.698 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.430 -2.048 -2.631 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.071 -1.455 -0.351 1.00 15.00 C ATOM 251 CE1 TYR A 247 -5.012 -3.235 -2.236 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.652 -2.645 0.052 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.119 -3.530 -0.897 1.00 15.00 C ATOM 254 OH TYR A 247 -5.697 -4.715 -0.506 1.00 15.00 O ATOM 0 H TYR A 247 -1.916 -1.895 -3.639 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.548 0.969 -3.096 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.230 0.829 -1.273 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -3.947 0.655 -2.862 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.347 -1.823 -3.684 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.707 -0.763 0.394 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.382 -3.930 -2.975 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.739 -2.879 1.103 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.008 -5.408 -0.438 1.00 15.00 H new ATOM 264 N TYR A 248 -0.186 0.374 -1.054 1.00 15.00 N ATOM 265 CA TYR A 248 0.741 0.004 -0.001 1.00 15.00 C ATOM 266 C TYR A 248 0.079 0.097 1.364 1.00 15.00 C ATOM 267 O TYR A 248 -0.336 1.175 1.795 1.00 15.00 O ATOM 268 CB TYR A 248 1.978 0.907 -0.023 1.00 15.00 C ATOM 269 CG TYR A 248 2.965 0.556 -1.103 1.00 15.00 C ATOM 270 CD1 TYR A 248 2.826 1.045 -2.395 1.00 15.00 C ATOM 271 CD2 TYR A 248 4.037 -0.273 -0.826 1.00 15.00 C ATOM 272 CE1 TYR A 248 3.733 0.712 -3.383 1.00 15.00 C ATOM 273 CE2 TYR A 248 4.944 -0.608 -1.803 1.00 15.00 C ATOM 274 CZ TYR A 248 4.790 -0.116 -3.080 1.00 15.00 C ATOM 275 OH TYR A 248 5.696 -0.456 -4.058 1.00 15.00 O ATOM 0 H TYR A 248 -0.217 1.374 -1.252 1.00 15.00 H new ATOM 0 HA TYR A 248 1.045 -1.027 -0.181 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.660 1.941 -0.156 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.476 0.849 0.945 1.00 15.00 H new ATOM 0 HD1 TYR A 248 1.997 1.695 -2.631 1.00 15.00 H new ATOM 0 HD2 TYR A 248 4.163 -0.663 0.173 1.00 15.00 H new ATOM 0 HE1 TYR A 248 3.614 1.098 -4.384 1.00 15.00 H new ATOM 0 HE2 TYR A 248 5.776 -1.256 -1.570 1.00 15.00 H new ATOM 0 HH TYR A 248 5.702 -1.429 -4.175 1.00 15.00 H new ATOM 285 N ILE A 249 -0.032 -1.038 2.030 1.00 15.00 N ATOM 286 CA ILE A 249 -0.503 -1.067 3.400 1.00 15.00 C ATOM 287 C ILE A 249 0.685 -1.028 4.348 1.00 15.00 C ATOM 288 O ILE A 249 1.489 -1.963 4.387 1.00 15.00 O ATOM 289 CB ILE A 249 -1.370 -2.314 3.689 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.769 -3.559 3.022 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.799 -2.084 3.222 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.580 -4.819 3.234 1.00 15.00 C ATOM 0 H ILE A 249 0.198 -1.953 1.642 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.132 -0.190 3.556 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.385 -2.484 4.766 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.674 -3.376 1.952 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.238 -3.717 3.409 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.398 -2.970 3.432 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.221 -1.228 3.749 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.804 -1.888 2.150 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -1.091 -5.655 2.733 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.654 -5.029 4.301 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.579 -4.682 2.821 1.00 15.00 H new ATOM 304 N ASN A 250 0.803 0.049 5.108 1.00 15.00 N ATOM 305 CA ASN A 250 1.939 0.213 5.996 1.00 15.00 C ATOM 306 C ASN A 250 1.598 -0.407 7.355 1.00 15.00 C ATOM 307 O ASN A 250 0.821 0.176 8.110 1.00 15.00 O ATOM 308 CB ASN A 250 2.291 1.698 6.165 1.00 15.00 C ATOM 309 CG ASN A 250 3.600 1.922 6.908 1.00 15.00 C ATOM 310 OD1 ASN A 250 4.000 1.126 7.757 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.273 3.019 6.602 1.00 15.00 N ATOM 0 H ASN A 250 0.131 0.816 5.127 1.00 15.00 H new ATOM 0 HA ASN A 250 2.806 -0.289 5.566 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.354 2.164 5.182 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.485 2.197 6.703 1.00 15.00 H new ATOM 0 HD21 ASN A 250 5.153 3.226 7.075 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.912 3.657 5.893 1.00 15.00 H new ATOM 318 N HIS A 251 2.143 -1.601 7.656 1.00 15.00 N ATOM 319 CA HIS A 251 1.788 -2.325 8.865 1.00 15.00 C ATOM 320 C HIS A 251 2.511 -1.759 10.083 1.00 15.00 C ATOM 321 O HIS A 251 2.182 -2.090 11.222 1.00 15.00 O ATOM 322 CB HIS A 251 2.109 -3.819 8.703 1.00 15.00 C ATOM 323 CG HIS A 251 1.203 -4.549 7.750 1.00 15.00 C ATOM 324 ND1 HIS A 251 -0.090 -4.925 7.881 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 1.605 -5.001 6.504 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 -0.444 -5.588 6.731 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 0.595 -5.620 5.918 1.00 15.00 N flip ATOM 0 H HIS A 251 2.830 -2.075 7.070 1.00 15.00 H new ATOM 0 HA HIS A 251 0.716 -2.206 9.025 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.138 -3.922 8.358 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.051 -4.299 9.680 1.00 15.00 H new ATOM 0 HD2 HIS A 251 2.589 -4.868 6.078 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -1.415 -6.014 6.526 1.00 15.00 H new ATOM 0 HE2 HIS A 251 0.615 -6.050 4.993 1.00 15.00 H new ATOM 336 N LYS A 252 3.510 -0.923 9.840 1.00 15.00 N ATOM 337 CA LYS A 252 4.252 -0.301 10.930 1.00 15.00 C ATOM 338 C LYS A 252 3.667 1.057 11.311 1.00 15.00 C ATOM 339 O LYS A 252 3.528 1.366 12.493 1.00 15.00 O ATOM 340 CB LYS A 252 5.734 -0.159 10.568 1.00 15.00 C ATOM 341 CG LYS A 252 6.470 -1.489 10.518 1.00 15.00 C ATOM 342 CD LYS A 252 7.926 -1.318 10.117 1.00 15.00 C ATOM 343 CE LYS A 252 8.687 -2.634 10.208 1.00 15.00 C ATOM 344 NZ LYS A 252 8.076 -3.694 9.362 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.825 -0.660 8.906 1.00 15.00 H new ATOM 0 HA LYS A 252 4.163 -0.956 11.796 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.819 0.332 9.599 1.00 15.00 H new ATOM 0 HB3 LYS A 252 6.219 0.490 11.298 1.00 15.00 H new ATOM 0 HG2 LYS A 252 6.417 -1.970 11.495 1.00 15.00 H new ATOM 0 HG3 LYS A 252 5.974 -2.152 9.809 1.00 15.00 H new ATOM 0 HD2 LYS A 252 7.981 -0.934 9.098 1.00 15.00 H new ATOM 0 HD3 LYS A 252 8.398 -0.578 10.763 1.00 15.00 H new ATOM 0 HE2 LYS A 252 9.721 -2.476 9.900 1.00 15.00 H new ATOM 0 HE3 LYS A 252 8.711 -2.968 11.245 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 8.714 -4.515 9.319 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 7.165 -3.984 9.772 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 7.921 -3.326 8.402 1.00 15.00 H new ATOM 358 N ASN A 253 3.335 1.869 10.317 1.00 15.00 N ATOM 359 CA ASN A 253 2.819 3.210 10.572 1.00 15.00 C ATOM 360 C ASN A 253 1.295 3.237 10.484 1.00 15.00 C ATOM 361 O ASN A 253 0.672 4.262 10.757 1.00 15.00 O ATOM 362 CB ASN A 253 3.426 4.223 9.588 1.00 15.00 C ATOM 363 CG ASN A 253 4.933 4.384 9.748 1.00 15.00 C ATOM 364 OD1 ASN A 253 5.636 3.465 10.170 1.00 15.00 O ATOM 365 ND2 ASN A 253 5.441 5.554 9.395 1.00 15.00 N ATOM 0 H ASN A 253 3.413 1.626 9.330 1.00 15.00 H new ATOM 0 HA ASN A 253 3.109 3.491 11.584 1.00 15.00 H new ATOM 0 HB2 ASN A 253 3.207 3.906 8.568 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.946 5.191 9.731 1.00 15.00 H new ATOM 0 HD21 ASN A 253 6.445 5.717 9.468 1.00 15.00 H new ATOM 0 HD22 ASN A 253 4.828 6.293 9.050 1.00 15.00 H new ATOM 372 N LYS A 254 0.707 2.105 10.088 1.00 15.00 N ATOM 373 CA LYS A 254 -0.752 1.941 10.044 1.00 15.00 C ATOM 374 C LYS A 254 -1.387 2.936 9.062 1.00 15.00 C ATOM 375 O LYS A 254 -2.438 3.517 9.333 1.00 15.00 O ATOM 376 CB LYS A 254 -1.339 2.122 11.453 1.00 15.00 C ATOM 377 CG LYS A 254 -2.758 1.602 11.602 1.00 15.00 C ATOM 378 CD LYS A 254 -3.346 1.952 12.950 1.00 15.00 C ATOM 379 CE LYS A 254 -4.758 1.413 13.100 1.00 15.00 C ATOM 380 NZ LYS A 254 -5.418 1.922 14.330 1.00 15.00 N1+ ATOM 0 H LYS A 254 1.225 1.278 9.790 1.00 15.00 H new ATOM 0 HA LYS A 254 -0.979 0.935 9.692 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -0.698 1.610 12.171 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -1.322 3.181 11.709 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -3.383 2.020 10.813 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -2.764 0.520 11.473 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -2.715 1.545 13.740 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -3.354 3.035 13.074 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -5.349 1.695 12.228 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -4.730 0.324 13.128 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -6.379 1.531 14.395 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -4.869 1.632 15.164 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -5.468 2.960 14.293 1.00 15.00 H new ATOM 394 N THR A 255 -0.778 3.085 7.895 1.00 15.00 N ATOM 395 CA THR A 255 -1.222 4.083 6.927 1.00 15.00 C ATOM 396 C THR A 255 -1.240 3.507 5.507 1.00 15.00 C ATOM 397 O THR A 255 -0.479 2.587 5.201 1.00 15.00 O ATOM 398 CB THR A 255 -0.343 5.353 6.976 1.00 15.00 C ATOM 399 OG1 THR A 255 -0.883 6.365 6.119 1.00 15.00 O ATOM 400 CG2 THR A 255 1.092 5.052 6.566 1.00 15.00 C ATOM 0 H THR A 255 0.023 2.530 7.594 1.00 15.00 H new ATOM 0 HA THR A 255 -2.239 4.364 7.201 1.00 15.00 H new ATOM 0 HB THR A 255 -0.339 5.711 8.006 1.00 15.00 H new ATOM 0 HG1 THR A 255 -0.318 7.165 6.161 1.00 15.00 H new ATOM 0 HG21 THR A 255 1.683 5.967 6.612 1.00 15.00 H new ATOM 0 HG22 THR A 255 1.516 4.312 7.244 1.00 15.00 H new ATOM 0 HG23 THR A 255 1.105 4.662 5.548 1.00 15.00 H new ATOM 408 N THR A 256 -2.137 4.007 4.658 1.00 15.00 N ATOM 409 CA THR A 256 -2.233 3.531 3.287 1.00 15.00 C ATOM 410 C THR A 256 -1.733 4.595 2.304 1.00 15.00 C ATOM 411 O THR A 256 -2.096 5.769 2.407 1.00 15.00 O ATOM 412 CB THR A 256 -3.687 3.167 2.920 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.376 2.652 4.069 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.713 2.125 1.811 1.00 15.00 C ATOM 0 H THR A 256 -2.804 4.740 4.899 1.00 15.00 H new ATOM 0 HA THR A 256 -1.609 2.640 3.215 1.00 15.00 H new ATOM 0 HB THR A 256 -4.186 4.072 2.573 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.234 2.269 3.791 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.746 1.881 1.565 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.214 2.522 0.927 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.197 1.225 2.145 1.00 15.00 H new ATOM 422 N SER A 257 -0.894 4.179 1.365 1.00 15.00 N ATOM 423 CA SER A 257 -0.411 5.058 0.304 1.00 15.00 C ATOM 424 C SER A 257 -0.361 4.281 -1.007 1.00 15.00 C ATOM 425 O SER A 257 0.080 3.144 -1.025 1.00 15.00 O ATOM 426 CB SER A 257 0.974 5.603 0.658 1.00 15.00 C ATOM 427 OG SER A 257 0.933 6.341 1.872 1.00 15.00 O ATOM 0 H SER A 257 -0.529 3.228 1.315 1.00 15.00 H new ATOM 0 HA SER A 257 -1.090 5.903 0.194 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.681 4.778 0.753 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.335 6.241 -0.148 1.00 15.00 H new ATOM 0 HG SER A 257 1.829 6.679 2.080 1.00 15.00 H new ATOM 433 N TRP A 258 -0.791 4.902 -2.095 1.00 15.00 N ATOM 434 CA TRP A 258 -0.950 4.208 -3.376 1.00 15.00 C ATOM 435 C TRP A 258 0.350 3.601 -3.906 1.00 15.00 C ATOM 436 O TRP A 258 0.492 2.380 -3.973 1.00 15.00 O ATOM 437 CB TRP A 258 -1.514 5.158 -4.435 1.00 15.00 C ATOM 438 CG TRP A 258 -2.998 5.350 -4.363 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.664 6.510 -4.101 1.00 15.00 C ATOM 440 CD2 TRP A 258 -4.001 4.348 -4.571 1.00 15.00 C ATOM 441 NE1 TRP A 258 -5.021 6.288 -4.132 1.00 15.00 N ATOM 442 CE2 TRP A 258 -5.252 4.970 -4.419 1.00 15.00 C ATOM 443 CE3 TRP A 258 -3.961 2.985 -4.870 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.452 4.275 -4.561 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.150 2.297 -5.010 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.380 2.941 -4.855 1.00 15.00 C ATOM 0 H TRP A 258 -1.039 5.891 -2.122 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.643 3.389 -3.183 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -1.028 6.128 -4.331 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.256 4.776 -5.423 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -3.196 7.462 -3.899 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.740 6.993 -3.967 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -3.016 2.477 -4.990 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.404 4.772 -4.443 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.129 1.243 -5.243 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.292 2.374 -4.970 1.00 15.00 H new ATOM 457 N LEU A 259 1.293 4.453 -4.277 1.00 15.00 N ATOM 458 CA LEU A 259 2.436 4.023 -5.073 1.00 15.00 C ATOM 459 C LEU A 259 3.778 4.214 -4.384 1.00 15.00 C ATOM 460 O LEU A 259 3.914 5.001 -3.444 1.00 15.00 O ATOM 461 CB LEU A 259 2.428 4.666 -6.453 1.00 15.00 C ATOM 462 CG LEU A 259 1.661 3.858 -7.502 1.00 15.00 C ATOM 463 CD1 LEU A 259 1.784 4.502 -8.874 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.169 2.415 -7.527 1.00 15.00 C ATOM 0 H LEU A 259 1.291 5.445 -4.041 1.00 15.00 H new ATOM 0 HA LEU A 259 2.317 2.946 -5.192 1.00 15.00 H new ATOM 0 HB2 LEU A 259 1.987 5.660 -6.379 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.457 4.798 -6.789 1.00 15.00 H new ATOM 0 HG LEU A 259 0.605 3.848 -7.233 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.231 3.911 -9.604 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.375 5.512 -8.840 1.00 15.00 H new ATOM 0 HD13 LEU A 259 2.834 4.546 -9.163 1.00 15.00 H new ATOM 0 HD21 LEU A 259 1.617 1.848 -8.277 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.230 2.407 -7.775 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.022 1.960 -6.547 1.00 15.00 H new ATOM 476 N ASP A 260 4.755 3.480 -4.906 1.00 15.00 N ATOM 477 CA ASP A 260 6.051 3.257 -4.273 1.00 15.00 C ATOM 478 C ASP A 260 6.804 4.562 -4.024 1.00 15.00 C ATOM 479 O ASP A 260 7.130 5.302 -4.953 1.00 15.00 O ATOM 480 CB ASP A 260 6.881 2.351 -5.192 1.00 15.00 C ATOM 481 CG ASP A 260 8.183 1.883 -4.578 1.00 15.00 C ATOM 482 OD1 ASP A 260 8.749 2.614 -3.746 1.00 15.00 O ATOM 483 OD2 ASP A 260 8.649 0.782 -4.946 1.00 15.00 O1- ATOM 0 H ASP A 260 4.665 3.010 -5.807 1.00 15.00 H new ATOM 0 HA ASP A 260 5.888 2.791 -3.301 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.284 1.480 -5.463 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.098 2.888 -6.115 1.00 15.00 H new ATOM 488 N PRO A 261 7.071 4.850 -2.742 1.00 15.00 N ATOM 489 CA PRO A 261 7.737 6.073 -2.305 1.00 15.00 C ATOM 490 C PRO A 261 9.264 6.061 -2.452 1.00 15.00 C ATOM 491 O PRO A 261 9.904 7.097 -2.282 1.00 15.00 O ATOM 492 CB PRO A 261 7.348 6.157 -0.831 1.00 15.00 C ATOM 493 CG PRO A 261 7.208 4.741 -0.398 1.00 15.00 C ATOM 494 CD PRO A 261 6.723 3.980 -1.601 1.00 15.00 C ATOM 0 HA PRO A 261 7.432 6.922 -2.917 1.00 15.00 H new ATOM 0 HB2 PRO A 261 8.110 6.676 -0.249 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.416 6.706 -0.698 1.00 15.00 H new ATOM 0 HG2 PRO A 261 8.161 4.346 -0.046 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.502 4.655 0.428 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.208 3.007 -1.679 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.649 3.798 -1.551 1.00 15.00 H new ATOM 502 N ARG A 262 9.858 4.904 -2.762 1.00 15.00 N ATOM 503 CA ARG A 262 11.321 4.773 -2.743 1.00 15.00 C ATOM 504 C ARG A 262 11.988 5.619 -3.829 1.00 15.00 C ATOM 505 O ARG A 262 13.209 5.747 -3.863 1.00 15.00 O ATOM 506 CB ARG A 262 11.768 3.293 -2.820 1.00 15.00 C ATOM 507 CG ARG A 262 11.522 2.571 -4.147 1.00 15.00 C ATOM 508 CD ARG A 262 12.508 2.958 -5.237 1.00 15.00 C ATOM 509 NE ARG A 262 13.897 2.700 -4.857 1.00 15.00 N ATOM 510 CZ ARG A 262 14.941 3.082 -5.587 1.00 15.00 C ATOM 511 NH1 ARG A 262 14.750 3.736 -6.723 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 16.177 2.806 -5.188 1.00 15.00 N ATOM 0 H ARG A 262 9.358 4.055 -3.026 1.00 15.00 H new ATOM 0 HA ARG A 262 11.658 5.163 -1.783 1.00 15.00 H new ATOM 0 HB2 ARG A 262 12.835 3.247 -2.600 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.256 2.741 -2.032 1.00 15.00 H new ATOM 0 HG2 ARG A 262 11.578 1.495 -3.982 1.00 15.00 H new ATOM 0 HG3 ARG A 262 10.510 2.789 -4.489 1.00 15.00 H new ATOM 0 HD2 ARG A 262 12.275 2.404 -6.146 1.00 15.00 H new ATOM 0 HD3 ARG A 262 12.390 4.016 -5.470 1.00 15.00 H new ATOM 0 HE ARG A 262 14.074 2.200 -3.986 1.00 15.00 H new ATOM 0 HH11 ARG A 262 13.803 3.946 -7.037 1.00 15.00 H new ATOM 0 HH12 ARG A 262 15.550 4.029 -7.283 1.00 15.00 H new ATOM 0 HH21 ARG A 262 16.330 2.298 -4.317 1.00 15.00 H new ATOM 0 HH22 ARG A 262 16.973 3.102 -5.753 1.00 15.00 H new ATOM 526 N LEU A 263 11.188 6.171 -4.729 1.00 15.00 N ATOM 527 CA LEU A 263 11.710 6.976 -5.827 1.00 15.00 C ATOM 528 C LEU A 263 12.073 8.397 -5.386 1.00 15.00 C ATOM 529 O LEU A 263 12.695 9.137 -6.152 1.00 15.00 O ATOM 530 CB LEU A 263 10.705 7.045 -6.986 1.00 15.00 C ATOM 531 CG LEU A 263 10.529 5.761 -7.808 1.00 15.00 C ATOM 532 CD1 LEU A 263 11.876 5.239 -8.287 1.00 15.00 C ATOM 533 CD2 LEU A 263 9.786 4.695 -7.016 1.00 15.00 C ATOM 0 H LEU A 263 10.172 6.077 -4.722 1.00 15.00 H new ATOM 0 HA LEU A 263 12.621 6.482 -6.163 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.734 7.328 -6.581 1.00 15.00 H new ATOM 0 HB3 LEU A 263 11.014 7.844 -7.660 1.00 15.00 H new ATOM 0 HG LEU A 263 9.926 6.005 -8.682 1.00 15.00 H new ATOM 0 HD11 LEU A 263 11.728 4.328 -8.868 1.00 15.00 H new ATOM 0 HD12 LEU A 263 12.357 5.992 -8.910 1.00 15.00 H new ATOM 0 HD13 LEU A 263 12.509 5.022 -7.427 1.00 15.00 H new ATOM 0 HD21 LEU A 263 9.677 3.798 -7.626 1.00 15.00 H new ATOM 0 HD22 LEU A 263 10.348 4.454 -6.114 1.00 15.00 H new ATOM 0 HD23 LEU A 263 8.800 5.068 -6.740 1.00 15.00 H new ATOM 545 N ASP A 264 11.690 8.790 -4.169 1.00 15.00 N ATOM 546 CA ASP A 264 11.896 10.176 -3.732 1.00 15.00 C ATOM 547 C ASP A 264 13.379 10.570 -3.540 1.00 15.00 C ATOM 548 O ASP A 264 13.731 11.721 -3.800 1.00 15.00 O ATOM 549 CB ASP A 264 11.054 10.534 -2.488 1.00 15.00 C ATOM 550 CG ASP A 264 11.696 10.172 -1.156 1.00 15.00 C ATOM 551 OD1 ASP A 264 12.496 10.983 -0.636 1.00 15.00 O1- ATOM 552 OD2 ASP A 264 11.380 9.097 -0.611 1.00 15.00 O ATOM 0 H ASP A 264 11.245 8.184 -3.480 1.00 15.00 H new ATOM 0 HA ASP A 264 11.536 10.779 -4.565 1.00 15.00 H new ATOM 0 HB2 ASP A 264 10.853 11.605 -2.499 1.00 15.00 H new ATOM 0 HB3 ASP A 264 10.091 10.028 -2.561 1.00 15.00 H new ATOM 557 N PRO A 265 14.271 9.671 -3.059 1.00 15.00 N ATOM 558 CA PRO A 265 15.708 9.963 -2.986 1.00 15.00 C ATOM 559 C PRO A 265 16.336 10.077 -4.373 1.00 15.00 C ATOM 560 O PRO A 265 16.562 11.215 -4.834 1.00 15.00 O ATOM 561 CB PRO A 265 16.291 8.767 -2.227 1.00 15.00 C ATOM 562 CG PRO A 265 15.306 7.671 -2.432 1.00 15.00 C ATOM 563 CD PRO A 265 13.964 8.342 -2.515 1.00 15.00 C ATOM 564 OXT PRO A 265 16.589 9.032 -5.006 1.00 15.00 O ATOM 0 HA PRO A 265 15.905 10.918 -2.498 1.00 15.00 H new ATOM 0 HB2 PRO A 265 17.273 8.494 -2.613 1.00 15.00 H new ATOM 0 HB3 PRO A 265 16.417 8.993 -1.168 1.00 15.00 H new ATOM 0 HG2 PRO A 265 15.523 7.115 -3.344 1.00 15.00 H new ATOM 0 HG3 PRO A 265 15.337 6.957 -1.609 1.00 15.00 H new ATOM 0 HD2 PRO A 265 13.281 7.792 -3.163 1.00 15.00 H new ATOM 0 HD3 PRO A 265 13.489 8.410 -1.536 1.00 15.00 H new TER 572 PRO A 265 ATOM 573 N SER B 206 -8.104 9.629 -5.639 1.00 15.00 N ATOM 574 CA SER B 206 -8.976 8.961 -4.651 1.00 15.00 C ATOM 575 C SER B 206 -8.147 8.492 -3.466 1.00 15.00 C ATOM 576 O SER B 206 -7.030 8.012 -3.644 1.00 15.00 O ATOM 577 CB SER B 206 -9.674 7.763 -5.303 1.00 15.00 C ATOM 578 OG SER B 206 -10.303 8.135 -6.520 1.00 15.00 O ATOM 0 HA SER B 206 -9.729 9.668 -4.302 1.00 15.00 H new ATOM 0 HB2 SER B 206 -8.946 6.974 -5.493 1.00 15.00 H new ATOM 0 HB3 SER B 206 -10.416 7.354 -4.617 1.00 15.00 H new ATOM 0 HG SER B 206 -9.866 8.934 -6.883 1.00 15.00 H new ATOM 586 N PRO B 207 -8.677 8.625 -2.240 1.00 15.00 N ATOM 587 CA PRO B 207 -8.010 8.125 -1.034 1.00 15.00 C ATOM 588 C PRO B 207 -7.845 6.610 -1.085 1.00 15.00 C ATOM 589 O PRO B 207 -8.761 5.901 -1.502 1.00 15.00 O ATOM 590 CB PRO B 207 -8.965 8.518 0.101 1.00 15.00 C ATOM 591 CG PRO B 207 -9.844 9.577 -0.470 1.00 15.00 C ATOM 592 CD PRO B 207 -9.964 9.270 -1.933 1.00 15.00 C ATOM 0 HA PRO B 207 -7.007 8.535 -0.914 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.549 7.661 0.437 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.415 8.888 0.966 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -10.822 9.573 0.011 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -9.415 10.567 -0.313 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -10.806 8.610 -2.140 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -10.115 10.173 -2.524 1.00 15.00 H new ATOM 600 N PRO B 208 -6.688 6.087 -0.656 1.00 15.00 N ATOM 601 CA PRO B 208 -6.421 4.654 -0.704 1.00 15.00 C ATOM 602 C PRO B 208 -7.295 3.896 0.290 1.00 15.00 C ATOM 603 O PRO B 208 -7.600 4.410 1.371 1.00 15.00 O ATOM 604 CB PRO B 208 -4.934 4.539 -0.332 1.00 15.00 C ATOM 605 CG PRO B 208 -4.400 5.934 -0.357 1.00 15.00 C ATOM 606 CD PRO B 208 -5.567 6.828 -0.067 1.00 15.00 C ATOM 0 HA PRO B 208 -6.643 4.222 -1.679 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.811 4.091 0.654 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.402 3.904 -1.040 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.614 6.064 0.387 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -3.962 6.167 -1.328 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.702 6.985 1.003 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.447 7.812 -0.521 1.00 15.00 H new ATOM 614 N PRO B 209 -7.696 2.665 -0.065 1.00 15.00 N ATOM 615 CA PRO B 209 -8.569 1.827 0.763 1.00 15.00 C ATOM 616 C PRO B 209 -8.099 1.740 2.212 1.00 15.00 C ATOM 617 O PRO B 209 -6.894 1.698 2.486 1.00 15.00 O ATOM 618 CB PRO B 209 -8.488 0.444 0.099 1.00 15.00 C ATOM 619 CG PRO B 209 -7.405 0.545 -0.925 1.00 15.00 C ATOM 620 CD PRO B 209 -7.338 1.989 -1.312 1.00 15.00 C ATOM 0 HA PRO B 209 -9.579 2.234 0.813 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.261 -0.329 0.833 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.438 0.176 -0.363 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.452 0.205 -0.520 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.626 -0.081 -1.790 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.343 2.272 -1.656 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.033 2.227 -2.117 1.00 15.00 H new ATOM 628 N PRO B 210 -9.055 1.704 3.153 1.00 15.00 N ATOM 629 CA PRO B 210 -8.769 1.633 4.585 1.00 15.00 C ATOM 630 C PRO B 210 -7.814 0.494 4.929 1.00 15.00 C ATOM 631 O PRO B 210 -8.017 -0.647 4.521 1.00 15.00 O ATOM 632 CB PRO B 210 -10.144 1.390 5.227 1.00 15.00 C ATOM 633 CG PRO B 210 -11.055 1.029 4.102 1.00 15.00 C ATOM 634 CD PRO B 210 -10.500 1.713 2.891 1.00 15.00 C ATOM 0 HA PRO B 210 -8.278 2.539 4.941 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -10.096 0.589 5.965 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -10.497 2.281 5.746 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -11.091 -0.051 3.959 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -12.075 1.358 4.304 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.749 1.179 1.974 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.887 2.727 2.785 1.00 15.00 H new ATOM 642 N TYR B 211 -6.786 0.821 5.701 1.00 15.00 N ATOM 643 CA TYR B 211 -5.764 -0.141 6.107 1.00 15.00 C ATOM 644 C TYR B 211 -6.348 -1.239 7.012 1.00 15.00 C ATOM 645 O TYR B 211 -5.689 -2.241 7.305 1.00 15.00 O ATOM 646 CB TYR B 211 -4.625 0.623 6.804 1.00 15.00 C ATOM 647 CG TYR B 211 -3.653 -0.235 7.577 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.803 -1.128 6.938 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.593 -0.143 8.957 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.920 -1.907 7.661 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.714 -0.912 9.686 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.880 -1.793 9.036 1.00 15.00 C ATOM 653 OH TYR B 211 -1.007 -2.566 9.762 1.00 15.00 O ATOM 0 H TYR B 211 -6.635 1.762 6.065 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.373 -0.650 5.226 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -4.071 1.183 6.051 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -5.062 1.352 7.486 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.832 -1.215 5.862 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -4.248 0.545 9.471 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -1.266 -2.600 7.154 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.679 -0.824 10.762 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.782 -3.372 9.252 1.00 15.00 H new ATOM 663 N SER B 212 -7.588 -1.048 7.443 1.00 15.00 N ATOM 664 CA SER B 212 -8.256 -2.006 8.308 1.00 15.00 C ATOM 665 C SER B 212 -8.372 -3.379 7.641 1.00 15.00 C ATOM 666 O SER B 212 -8.113 -4.405 8.274 1.00 15.00 O ATOM 667 CB SER B 212 -9.635 -1.479 8.704 1.00 15.00 C ATOM 668 OG SER B 212 -10.317 -0.940 7.581 1.00 15.00 O ATOM 0 H SER B 212 -8.153 -0.233 7.205 1.00 15.00 H new ATOM 0 HA SER B 212 -7.652 -2.131 9.207 1.00 15.00 H new ATOM 0 HB2 SER B 212 -10.225 -2.286 9.139 1.00 15.00 H new ATOM 0 HB3 SER B 212 -9.528 -0.712 9.471 1.00 15.00 H new ATOM 0 HG SER B 212 -11.197 -0.611 7.860 1.00 15.00 H new ATOM 674 N ARG B 213 -8.790 -3.406 6.378 1.00 15.00 N ATOM 675 CA ARG B 213 -8.853 -4.659 5.639 1.00 15.00 C ATOM 676 C ARG B 213 -8.638 -4.433 4.146 1.00 15.00 C ATOM 677 O ARG B 213 -8.739 -3.313 3.655 1.00 15.00 O ATOM 678 CB ARG B 213 -10.171 -5.390 5.862 1.00 15.00 C ATOM 679 CG ARG B 213 -10.013 -6.892 5.715 1.00 15.00 C ATOM 680 CD ARG B 213 -9.650 -7.544 7.039 1.00 15.00 C ATOM 681 NE ARG B 213 -10.727 -7.418 8.021 1.00 15.00 N ATOM 682 CZ ARG B 213 -10.842 -8.181 9.106 1.00 15.00 C ATOM 683 NH1 ARG B 213 -9.933 -9.113 9.371 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -11.870 -8.009 9.923 1.00 15.00 N ATOM 0 H ARG B 213 -9.086 -2.584 5.852 1.00 15.00 H new ATOM 0 HA ARG B 213 -8.048 -5.285 6.023 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.551 -5.160 6.858 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -10.912 -5.031 5.148 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -10.941 -7.322 5.339 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -9.240 -7.108 4.978 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -9.429 -8.599 6.876 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -8.743 -7.085 7.433 1.00 15.00 H new ATOM 0 HE ARG B 213 -11.435 -6.700 7.865 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -9.142 -9.247 8.742 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -10.027 -9.694 10.204 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -12.569 -7.295 9.720 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -11.963 -8.591 10.756 1.00 15.00 H new ATOM 698 N TYR B 214 -8.371 -5.519 3.433 1.00 15.00 N ATOM 699 CA TYR B 214 -7.995 -5.458 2.028 1.00 15.00 C ATOM 700 C TYR B 214 -9.232 -5.562 1.142 1.00 15.00 C ATOM 701 O TYR B 214 -9.981 -6.537 1.230 1.00 15.00 O ATOM 702 CB TYR B 214 -7.024 -6.602 1.686 1.00 15.00 C ATOM 703 CG TYR B 214 -5.985 -6.890 2.757 1.00 15.00 C ATOM 704 CD1 TYR B 214 -5.639 -5.933 3.698 1.00 15.00 C ATOM 705 CD2 TYR B 214 -5.368 -8.134 2.837 1.00 15.00 C ATOM 706 CE1 TYR B 214 -4.718 -6.193 4.682 1.00 15.00 C ATOM 707 CE2 TYR B 214 -4.434 -8.405 3.822 1.00 15.00 C ATOM 708 CZ TYR B 214 -4.113 -7.430 4.743 1.00 15.00 C ATOM 709 OH TYR B 214 -3.190 -7.693 5.731 1.00 15.00 O ATOM 0 H TYR B 214 -8.409 -6.465 3.812 1.00 15.00 H new ATOM 0 HA TYR B 214 -7.504 -4.502 1.847 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -7.601 -7.509 1.505 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -6.510 -6.359 0.756 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -6.105 -4.960 3.656 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -5.622 -8.900 2.119 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.468 -5.431 5.406 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -3.960 -9.374 3.869 1.00 15.00 H new ATOM 0 HH TYR B 214 -2.859 -8.610 5.634 1.00 15.00 H new ATOM 719 N PRO B 215 -9.462 -4.560 0.282 1.00 15.00 N ATOM 720 CA PRO B 215 -10.592 -4.559 -0.646 1.00 15.00 C ATOM 721 C PRO B 215 -10.450 -5.627 -1.727 1.00 15.00 C ATOM 722 O PRO B 215 -9.523 -5.588 -2.543 1.00 15.00 O ATOM 723 CB PRO B 215 -10.551 -3.160 -1.266 1.00 15.00 C ATOM 724 CG PRO B 215 -9.132 -2.729 -1.127 1.00 15.00 C ATOM 725 CD PRO B 215 -8.640 -3.345 0.153 1.00 15.00 C ATOM 0 HA PRO B 215 -11.532 -4.784 -0.142 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -10.858 -3.181 -2.312 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.225 -2.477 -0.749 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.537 -3.064 -1.976 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.055 -1.642 -1.093 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.577 -3.582 0.103 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.778 -2.674 1.001 1.00 15.00 H new ATOM 733 N MET B 216 -11.358 -6.590 -1.713 1.00 15.00 N ATOM 734 CA MET B 216 -11.350 -7.662 -2.696 1.00 15.00 C ATOM 735 C MET B 216 -12.224 -7.287 -3.885 1.00 15.00 C ATOM 736 O MET B 216 -11.741 -7.152 -5.009 1.00 15.00 O ATOM 737 CB MET B 216 -11.857 -8.963 -2.069 1.00 15.00 C ATOM 738 CG MET B 216 -11.891 -10.136 -3.036 1.00 15.00 C ATOM 739 SD MET B 216 -12.701 -11.590 -2.337 1.00 15.00 S ATOM 740 CE MET B 216 -14.355 -10.955 -2.058 1.00 15.00 C ATOM 0 H MET B 216 -12.112 -6.651 -1.029 1.00 15.00 H new ATOM 0 HA MET B 216 -10.326 -7.812 -3.038 1.00 15.00 H new ATOM 0 HB2 MET B 216 -11.220 -9.220 -1.222 1.00 15.00 H new ATOM 0 HB3 MET B 216 -12.860 -8.799 -1.675 1.00 15.00 H new ATOM 0 HG2 MET B 216 -12.412 -9.837 -3.946 1.00 15.00 H new ATOM 0 HG3 MET B 216 -10.872 -10.395 -3.323 1.00 15.00 H new ATOM 0 HE1 MET B 216 -15.087 -11.719 -2.321 1.00 15.00 H new ATOM 0 HE2 MET B 216 -14.470 -10.689 -1.007 1.00 15.00 H new ATOM 0 HE3 MET B 216 -14.515 -10.071 -2.676 1.00 15.00 H new ATOM 750 N ASP B 217 -13.509 -7.108 -3.618 1.00 15.00 N ATOM 751 CA ASP B 217 -14.474 -6.751 -4.646 1.00 15.00 C ATOM 752 C ASP B 217 -15.668 -6.064 -4.007 1.00 15.00 C ATOM 753 O ASP B 217 -15.710 -4.822 -4.009 1.00 15.00 O ATOM 754 CB ASP B 217 -14.928 -7.991 -5.420 1.00 15.00 C ATOM 755 CG ASP B 217 -15.902 -7.656 -6.533 1.00 15.00 C ATOM 756 OD1 ASP B 217 -15.640 -6.702 -7.294 1.00 15.00 O ATOM 757 OD2 ASP B 217 -16.915 -8.369 -6.676 1.00 15.00 O1- ATOM 758 OXT ASP B 217 -16.536 -6.772 -3.451 1.00 15.00 O ATOM 0 H ASP B 217 -13.911 -7.206 -2.686 1.00 15.00 H new ATOM 0 HA ASP B 217 -13.999 -6.068 -5.350 1.00 15.00 H new ATOM 0 HB2 ASP B 217 -14.056 -8.491 -5.842 1.00 15.00 H new ATOM 0 HB3 ASP B 217 -15.396 -8.694 -4.731 1.00 15.00 H new TER 763 ASP B 217