USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=15 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= 0.589 F(o=-2.5,f=-1.2) USER MOD Set 1.2: B 211 TYR OH : rot -14:sc= -1.82! USER MOD Set 2.1: A 250 ASN : amide:sc= -0.345 K(o=-0.34,f=-13!) USER MOD Set 2.2: A 253 ASN : amide:sc= 0.00137 K(o=-0.34,f=-3.2!) USER MOD Single : A 238 GLN :FLIP amide:sc= -2.59! C(o=-5.8!,f=-2.6!) USER MOD Single : A 240 MET CE :methyl -160:sc= -0.193 (180deg=-0.765) USER MOD Single : A 241 THR OG1 : rot -150:sc= -0.37 USER MOD Single : A 242 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 247 TYR OH : rot 172:sc= -0.809 USER MOD Single : A 248 TYR OH : rot -15:sc= -1 USER MOD Single : A 252 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0357) USER MOD Single : A 254 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 255 THR OG1 : rot 180:sc= -0.0295 USER MOD Single : A 256 THR OG1 : rot 180:sc= -0.669 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot 38:sc= 0.0811 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 138:sc= -1.02 (180deg=-4.22!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 9.495 -1.451 -5.848 1.00 15.00 N ATOM 2 CA GLY A 230 10.892 -1.927 -5.704 1.00 15.00 C ATOM 3 C GLY A 230 11.206 -2.296 -4.272 1.00 15.00 C ATOM 4 O GLY A 230 10.438 -3.022 -3.644 1.00 15.00 O ATOM 0 HA2 GLY A 230 11.051 -2.793 -6.347 1.00 15.00 H new ATOM 0 HA3 GLY A 230 11.579 -1.150 -6.040 1.00 15.00 H new ATOM 10 N PRO A 231 12.333 -1.824 -3.726 1.00 15.00 N ATOM 11 CA PRO A 231 12.661 -2.032 -2.327 1.00 15.00 C ATOM 12 C PRO A 231 11.982 -1.000 -1.433 1.00 15.00 C ATOM 13 O PRO A 231 12.296 0.188 -1.488 1.00 15.00 O ATOM 14 CB PRO A 231 14.181 -1.871 -2.292 1.00 15.00 C ATOM 15 CG PRO A 231 14.502 -0.950 -3.425 1.00 15.00 C ATOM 16 CD PRO A 231 13.376 -1.060 -4.430 1.00 15.00 C ATOM 0 HA PRO A 231 12.323 -3.000 -1.956 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.511 -1.455 -1.340 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.682 -2.832 -2.411 1.00 15.00 H new ATOM 0 HG2 PRO A 231 14.601 0.076 -3.070 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.453 -1.222 -3.883 1.00 15.00 H new ATOM 0 HD2 PRO A 231 13.014 -0.077 -4.731 1.00 15.00 H new ATOM 0 HD3 PRO A 231 13.700 -1.571 -5.336 1.00 15.00 H new ATOM 24 N LEU A 232 11.024 -1.445 -0.636 1.00 15.00 N ATOM 25 CA LEU A 232 10.290 -0.534 0.226 1.00 15.00 C ATOM 26 C LEU A 232 10.928 -0.447 1.603 1.00 15.00 C ATOM 27 O LEU A 232 11.692 -1.330 1.989 1.00 15.00 O ATOM 28 CB LEU A 232 8.801 -0.883 0.363 1.00 15.00 C ATOM 29 CG LEU A 232 7.931 -0.511 -0.833 1.00 15.00 C ATOM 30 CD1 LEU A 232 8.064 0.956 -1.185 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.251 -1.371 -2.039 1.00 15.00 C ATOM 0 H LEU A 232 10.739 -2.422 -0.568 1.00 15.00 H new ATOM 0 HA LEU A 232 10.345 0.438 -0.264 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.711 -1.955 0.537 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.407 -0.382 1.247 1.00 15.00 H new ATOM 0 HG LEU A 232 6.897 -0.698 -0.543 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.430 1.184 -2.042 1.00 15.00 H new ATOM 0 HD12 LEU A 232 7.756 1.564 -0.334 1.00 15.00 H new ATOM 0 HD13 LEU A 232 9.102 1.178 -1.433 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.613 -1.079 -2.873 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.296 -1.234 -2.316 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.074 -2.419 -1.796 1.00 15.00 H new ATOM 43 N PRO A 233 10.618 0.621 2.370 1.00 15.00 N ATOM 44 CA PRO A 233 11.191 0.862 3.711 1.00 15.00 C ATOM 45 C PRO A 233 10.904 -0.266 4.713 1.00 15.00 C ATOM 46 O PRO A 233 11.406 -0.234 5.837 1.00 15.00 O ATOM 47 CB PRO A 233 10.481 2.153 4.138 1.00 15.00 C ATOM 48 CG PRO A 233 10.230 2.835 2.850 1.00 15.00 C ATOM 49 CD PRO A 233 9.696 1.730 2.009 1.00 15.00 C ATOM 0 HA PRO A 233 12.279 0.921 3.686 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.554 1.946 4.673 1.00 15.00 H new ATOM 0 HB3 PRO A 233 11.103 2.756 4.800 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.514 3.650 2.954 1.00 15.00 H new ATOM 0 HG3 PRO A 233 11.141 3.262 2.431 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.658 1.496 2.247 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.734 1.967 0.946 1.00 15.00 H new ATOM 57 N ASP A 234 10.031 -1.201 4.314 1.00 15.00 N ATOM 58 CA ASP A 234 9.663 -2.381 5.122 1.00 15.00 C ATOM 59 C ASP A 234 8.561 -2.052 6.104 1.00 15.00 C ATOM 60 O ASP A 234 8.210 -2.861 6.963 1.00 15.00 O ATOM 61 CB ASP A 234 10.864 -2.989 5.860 1.00 15.00 C ATOM 62 CG ASP A 234 11.578 -4.051 5.052 1.00 15.00 C ATOM 63 OD1 ASP A 234 12.211 -3.714 4.032 1.00 15.00 O ATOM 64 OD2 ASP A 234 11.518 -5.235 5.452 1.00 15.00 O1- ATOM 0 H ASP A 234 9.554 -1.163 3.413 1.00 15.00 H new ATOM 0 HA ASP A 234 9.298 -3.130 4.419 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.569 -2.196 6.111 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.524 -3.423 6.800 1.00 15.00 H new ATOM 69 N GLY A 235 7.988 -0.877 5.947 1.00 15.00 N ATOM 70 CA GLY A 235 6.813 -0.536 6.708 1.00 15.00 C ATOM 71 C GLY A 235 5.559 -0.970 5.986 1.00 15.00 C ATOM 72 O GLY A 235 4.537 -1.240 6.609 1.00 15.00 O ATOM 0 H GLY A 235 8.314 -0.153 5.307 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.858 -1.013 7.687 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.785 0.540 6.879 1.00 15.00 H new ATOM 76 N TRP A 236 5.659 -1.082 4.667 1.00 15.00 N ATOM 77 CA TRP A 236 4.496 -1.349 3.835 1.00 15.00 C ATOM 78 C TRP A 236 4.722 -2.344 2.709 1.00 15.00 C ATOM 79 O TRP A 236 5.812 -2.463 2.150 1.00 15.00 O ATOM 80 CB TRP A 236 3.872 -0.055 3.304 1.00 15.00 C ATOM 81 CG TRP A 236 4.803 1.109 3.099 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.143 1.109 2.821 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.419 2.483 3.201 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.603 2.400 2.766 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.564 3.261 2.995 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.207 3.124 3.454 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.535 4.654 3.040 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.174 4.504 3.495 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.334 5.257 3.293 1.00 15.00 C ATOM 0 H TRP A 236 6.535 -0.992 4.152 1.00 15.00 H new ATOM 0 HA TRP A 236 3.790 -1.836 4.508 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.389 -0.276 2.352 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.088 0.254 3.996 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.747 0.227 2.668 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.568 2.675 2.583 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.307 2.550 3.616 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.430 5.237 2.881 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.238 5.009 3.686 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.281 6.335 3.338 1.00 15.00 H new ATOM 100 N GLU A 237 3.626 -3.031 2.391 1.00 15.00 N ATOM 101 CA GLU A 237 3.576 -4.103 1.417 1.00 15.00 C ATOM 102 C GLU A 237 2.647 -3.691 0.273 1.00 15.00 C ATOM 103 O GLU A 237 1.558 -3.165 0.524 1.00 15.00 O ATOM 104 CB GLU A 237 3.038 -5.353 2.130 1.00 15.00 C ATOM 105 CG GLU A 237 2.751 -6.539 1.229 1.00 15.00 C ATOM 106 CD GLU A 237 4.006 -7.216 0.729 1.00 15.00 C ATOM 107 OE1 GLU A 237 4.668 -7.904 1.533 1.00 15.00 O ATOM 108 OE2 GLU A 237 4.327 -7.082 -0.469 1.00 15.00 O1- ATOM 0 H GLU A 237 2.721 -2.845 2.823 1.00 15.00 H new ATOM 0 HA GLU A 237 4.562 -4.312 1.002 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.760 -5.659 2.887 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.121 -5.086 2.655 1.00 15.00 H new ATOM 0 HG2 GLU A 237 2.146 -7.264 1.773 1.00 15.00 H new ATOM 0 HG3 GLU A 237 2.160 -6.206 0.376 1.00 15.00 H new ATOM 115 N GLN A 238 3.055 -3.930 -0.969 1.00 15.00 N ATOM 116 CA GLN A 238 2.258 -3.518 -2.121 1.00 15.00 C ATOM 117 C GLN A 238 1.274 -4.622 -2.529 1.00 15.00 C ATOM 118 O GLN A 238 1.673 -5.637 -3.098 1.00 15.00 O ATOM 119 CB GLN A 238 3.170 -3.159 -3.302 1.00 15.00 C ATOM 120 CG GLN A 238 2.440 -2.827 -4.592 1.00 15.00 C ATOM 121 CD GLN A 238 3.369 -2.886 -5.788 1.00 15.00 C ATOM 122 OE1 GLN A 238 3.101 -2.071 -6.794 1.00 15.00 O flip ATOM 123 NE2 GLN A 238 4.326 -3.661 -5.807 1.00 15.00 N flip ATOM 0 H GLN A 238 3.927 -4.404 -1.204 1.00 15.00 H new ATOM 0 HA GLN A 238 1.685 -2.635 -1.838 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.787 -2.306 -3.020 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.846 -3.994 -3.488 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.616 -3.526 -4.735 1.00 15.00 H new ATOM 0 HG3 GLN A 238 2.003 -1.831 -4.518 1.00 15.00 H new ATOM 0 HE21 GLN A 238 4.501 -4.275 -5.012 1.00 15.00 H new ATOM 0 HE22 GLN A 238 4.944 -3.689 -6.618 1.00 15.00 H new ATOM 132 N ALA A 239 -0.004 -4.436 -2.212 1.00 15.00 N ATOM 133 CA ALA A 239 -1.038 -5.380 -2.602 1.00 15.00 C ATOM 134 C ALA A 239 -1.759 -4.866 -3.841 1.00 15.00 C ATOM 135 O ALA A 239 -1.841 -3.661 -4.054 1.00 15.00 O ATOM 136 CB ALA A 239 -2.018 -5.599 -1.460 1.00 15.00 C ATOM 0 H ALA A 239 -0.346 -3.634 -1.683 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.576 -6.339 -2.836 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -2.785 -6.309 -1.770 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.486 -5.995 -0.595 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.486 -4.651 -1.196 1.00 15.00 H new ATOM 142 N MET A 240 -2.260 -5.763 -4.671 1.00 15.00 N ATOM 143 CA MET A 240 -2.907 -5.358 -5.913 1.00 15.00 C ATOM 144 C MET A 240 -4.409 -5.601 -5.847 1.00 15.00 C ATOM 145 O MET A 240 -4.850 -6.743 -5.716 1.00 15.00 O ATOM 146 CB MET A 240 -2.318 -6.130 -7.097 1.00 15.00 C ATOM 147 CG MET A 240 -0.814 -5.972 -7.250 1.00 15.00 C ATOM 148 SD MET A 240 -0.155 -6.906 -8.644 1.00 15.00 S ATOM 149 CE MET A 240 -0.604 -8.576 -8.175 1.00 15.00 C ATOM 0 H MET A 240 -2.234 -6.770 -4.513 1.00 15.00 H new ATOM 0 HA MET A 240 -2.728 -4.292 -6.051 1.00 15.00 H new ATOM 0 HB2 MET A 240 -2.552 -7.188 -6.980 1.00 15.00 H new ATOM 0 HB3 MET A 240 -2.804 -5.795 -8.014 1.00 15.00 H new ATOM 0 HG2 MET A 240 -0.575 -4.916 -7.380 1.00 15.00 H new ATOM 0 HG3 MET A 240 -0.323 -6.300 -6.334 1.00 15.00 H new ATOM 0 HE1 MET A 240 0.017 -9.287 -8.720 1.00 15.00 H new ATOM 0 HE2 MET A 240 -0.450 -8.707 -7.104 1.00 15.00 H new ATOM 0 HE3 MET A 240 -1.653 -8.752 -8.415 1.00 15.00 H new ATOM 159 N THR A 241 -5.196 -4.535 -5.933 1.00 15.00 N ATOM 160 CA THR A 241 -6.636 -4.687 -6.003 1.00 15.00 C ATOM 161 C THR A 241 -7.082 -4.711 -7.460 1.00 15.00 C ATOM 162 O THR A 241 -6.739 -3.818 -8.251 1.00 15.00 O ATOM 163 CB THR A 241 -7.407 -3.597 -5.202 1.00 15.00 C ATOM 164 OG1 THR A 241 -8.821 -3.802 -5.323 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.071 -2.186 -5.660 1.00 15.00 C ATOM 0 H THR A 241 -4.863 -3.571 -5.955 1.00 15.00 H new ATOM 0 HA THR A 241 -6.883 -5.637 -5.529 1.00 15.00 H new ATOM 0 HB THR A 241 -7.095 -3.695 -4.162 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.283 -2.940 -5.260 1.00 15.00 H new ATOM 0 HG21 THR A 241 -7.637 -1.467 -5.068 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.004 -2.005 -5.529 1.00 15.00 H new ATOM 0 HG23 THR A 241 -7.331 -2.074 -6.713 1.00 15.00 H new ATOM 173 N GLN A 242 -7.839 -5.754 -7.802 1.00 15.00 N ATOM 174 CA GLN A 242 -8.314 -5.985 -9.166 1.00 15.00 C ATOM 175 C GLN A 242 -9.177 -4.822 -9.658 1.00 15.00 C ATOM 176 O GLN A 242 -9.534 -4.743 -10.834 1.00 15.00 O ATOM 177 CB GLN A 242 -9.097 -7.301 -9.224 1.00 15.00 C ATOM 178 CG GLN A 242 -9.428 -7.759 -10.632 1.00 15.00 C ATOM 179 CD GLN A 242 -10.168 -9.082 -10.660 1.00 15.00 C ATOM 180 OE1 GLN A 242 -10.926 -9.408 -9.744 1.00 15.00 O ATOM 181 NE2 GLN A 242 -9.938 -9.857 -11.705 1.00 15.00 N ATOM 0 H GLN A 242 -8.141 -6.466 -7.137 1.00 15.00 H new ATOM 0 HA GLN A 242 -7.449 -6.054 -9.826 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -8.518 -8.079 -8.726 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -10.024 -7.186 -8.663 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -10.034 -6.998 -11.124 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -8.506 -7.851 -11.206 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -9.303 -9.547 -12.440 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -10.396 -10.766 -11.777 1.00 15.00 H new ATOM 190 N ASP A 243 -9.517 -3.926 -8.738 1.00 15.00 N ATOM 191 CA ASP A 243 -10.245 -2.709 -9.069 1.00 15.00 C ATOM 192 C ASP A 243 -9.401 -1.810 -9.980 1.00 15.00 C ATOM 193 O ASP A 243 -9.894 -0.828 -10.529 1.00 15.00 O ATOM 194 CB ASP A 243 -10.635 -1.978 -7.779 1.00 15.00 C ATOM 195 CG ASP A 243 -11.444 -0.717 -8.014 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.415 -0.761 -8.794 1.00 15.00 O ATOM 197 OD2 ASP A 243 -11.132 0.319 -7.384 1.00 15.00 O1- ATOM 0 H ASP A 243 -9.297 -4.023 -7.747 1.00 15.00 H new ATOM 0 HA ASP A 243 -11.154 -2.969 -9.611 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.210 -2.655 -7.147 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.729 -1.721 -7.229 1.00 15.00 H new ATOM 202 N GLY A 244 -8.125 -2.161 -10.143 1.00 15.00 N ATOM 203 CA GLY A 244 -7.283 -1.453 -11.091 1.00 15.00 C ATOM 204 C GLY A 244 -6.001 -0.881 -10.503 1.00 15.00 C ATOM 205 O GLY A 244 -5.104 -0.490 -11.251 1.00 15.00 O ATOM 0 H GLY A 244 -7.664 -2.918 -9.638 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -7.022 -2.133 -11.902 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -7.860 -0.639 -11.530 1.00 15.00 H new ATOM 209 N GLU A 245 -5.873 -0.852 -9.185 1.00 15.00 N ATOM 210 CA GLU A 245 -4.760 -0.139 -8.561 1.00 15.00 C ATOM 211 C GLU A 245 -3.987 -1.022 -7.592 1.00 15.00 C ATOM 212 O GLU A 245 -4.535 -1.940 -6.991 1.00 15.00 O ATOM 213 CB GLU A 245 -5.255 1.092 -7.803 1.00 15.00 C ATOM 214 CG GLU A 245 -6.015 2.099 -8.650 1.00 15.00 C ATOM 215 CD GLU A 245 -5.206 2.623 -9.819 1.00 15.00 C ATOM 216 OE1 GLU A 245 -4.118 3.197 -9.594 1.00 15.00 O ATOM 217 OE2 GLU A 245 -5.664 2.480 -10.971 1.00 15.00 O1- ATOM 0 H GLU A 245 -6.513 -1.305 -8.532 1.00 15.00 H new ATOM 0 HA GLU A 245 -4.097 0.162 -9.372 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -5.900 0.764 -6.988 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -4.398 1.592 -7.351 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -6.926 1.634 -9.026 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -6.320 2.936 -8.022 1.00 15.00 H new ATOM 224 N ILE A 246 -2.707 -0.742 -7.454 1.00 15.00 N ATOM 225 CA ILE A 246 -1.921 -1.325 -6.381 1.00 15.00 C ATOM 226 C ILE A 246 -1.902 -0.353 -5.204 1.00 15.00 C ATOM 227 O ILE A 246 -1.963 0.860 -5.402 1.00 15.00 O ATOM 228 CB ILE A 246 -0.469 -1.659 -6.815 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.368 -0.388 -7.047 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.479 -2.526 -8.067 1.00 15.00 C ATOM 231 CD1 ILE A 246 0.000 0.403 -8.286 1.00 15.00 C ATOM 0 H ILE A 246 -2.188 -0.116 -8.069 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.387 -2.268 -6.097 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.001 -2.213 -6.001 1.00 15.00 H new ATOM 0 HG12 ILE A 246 0.266 0.260 -6.177 1.00 15.00 H new ATOM 0 HG13 ILE A 246 1.419 -0.670 -7.113 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.546 -2.753 -8.361 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.012 -3.455 -7.862 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -0.978 -1.992 -8.875 1.00 15.00 H new ATOM 0 HD11 ILE A 246 0.644 1.279 -8.363 1.00 15.00 H new ATOM 0 HD12 ILE A 246 0.131 -0.222 -9.169 1.00 15.00 H new ATOM 0 HD13 ILE A 246 -1.040 0.722 -8.218 1.00 15.00 H new ATOM 243 N TYR A 247 -1.848 -0.875 -3.991 1.00 15.00 N ATOM 244 CA TYR A 247 -1.872 -0.032 -2.808 1.00 15.00 C ATOM 245 C TYR A 247 -0.944 -0.593 -1.721 1.00 15.00 C ATOM 246 O TYR A 247 -0.891 -1.806 -1.506 1.00 15.00 O ATOM 247 CB TYR A 247 -3.311 0.112 -2.274 1.00 15.00 C ATOM 248 CG TYR A 247 -3.984 -1.188 -1.867 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.337 -2.139 -2.816 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.276 -1.455 -0.532 1.00 15.00 C ATOM 251 CE1 TYR A 247 -4.957 -3.317 -2.451 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.900 -2.635 -0.159 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.234 -3.560 -1.124 1.00 15.00 C ATOM 254 OH TYR A 247 -5.852 -4.731 -0.760 1.00 15.00 O ATOM 0 H TYR A 247 -1.787 -1.875 -3.799 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.509 0.957 -3.087 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.297 0.780 -1.413 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -3.919 0.593 -3.040 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.123 -1.953 -3.858 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -4.012 -0.731 0.225 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.224 -4.045 -3.203 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -5.123 -2.828 0.880 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.860 -4.807 0.217 1.00 15.00 H new ATOM 264 N TYR A 248 -0.229 0.292 -1.030 1.00 15.00 N ATOM 265 CA TYR A 248 0.684 -0.094 0.027 1.00 15.00 C ATOM 266 C TYR A 248 0.008 0.005 1.379 1.00 15.00 C ATOM 267 O TYR A 248 -0.434 1.083 1.786 1.00 15.00 O ATOM 268 CB TYR A 248 1.921 0.806 0.025 1.00 15.00 C ATOM 269 CG TYR A 248 2.924 0.449 -1.036 1.00 15.00 C ATOM 270 CD1 TYR A 248 2.788 0.909 -2.339 1.00 15.00 C ATOM 271 CD2 TYR A 248 4.004 -0.363 -0.733 1.00 15.00 C ATOM 272 CE1 TYR A 248 3.702 0.562 -3.315 1.00 15.00 C ATOM 273 CE2 TYR A 248 4.918 -0.708 -1.697 1.00 15.00 C ATOM 274 CZ TYR A 248 4.765 -0.247 -2.988 1.00 15.00 C ATOM 275 OH TYR A 248 5.675 -0.607 -3.955 1.00 15.00 O ATOM 0 H TYR A 248 -0.271 1.298 -1.193 1.00 15.00 H new ATOM 0 HA TYR A 248 0.984 -1.126 -0.154 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.607 1.840 -0.117 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.402 0.750 1.001 1.00 15.00 H new ATOM 0 HD1 TYR A 248 1.955 1.548 -2.593 1.00 15.00 H new ATOM 0 HD2 TYR A 248 4.129 -0.730 0.275 1.00 15.00 H new ATOM 0 HE1 TYR A 248 3.583 0.923 -4.326 1.00 15.00 H new ATOM 0 HE2 TYR A 248 5.757 -1.340 -1.445 1.00 15.00 H new ATOM 0 HH TYR A 248 5.303 -0.415 -4.841 1.00 15.00 H new ATOM 285 N ILE A 249 -0.079 -1.118 2.067 1.00 15.00 N ATOM 286 CA ILE A 249 -0.573 -1.133 3.428 1.00 15.00 C ATOM 287 C ILE A 249 0.601 -1.094 4.401 1.00 15.00 C ATOM 288 O ILE A 249 1.419 -2.017 4.446 1.00 15.00 O ATOM 289 CB ILE A 249 -1.461 -2.370 3.701 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.787 -3.652 3.194 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.826 -2.188 3.051 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.608 -4.904 3.420 1.00 15.00 C ATOM 0 H ILE A 249 0.187 -2.033 1.703 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.194 -0.249 3.573 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.596 -2.467 4.778 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.586 -3.548 2.128 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.176 -3.766 3.691 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.443 -3.064 3.249 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.310 -1.303 3.463 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.703 -2.067 1.975 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -1.067 -5.768 3.036 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.788 -5.033 4.487 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.562 -4.813 2.900 1.00 15.00 H new ATOM 304 N ASN A 250 0.690 -0.017 5.168 1.00 15.00 N ATOM 305 CA ASN A 250 1.806 0.180 6.081 1.00 15.00 C ATOM 306 C ASN A 250 1.465 -0.440 7.441 1.00 15.00 C ATOM 307 O ASN A 250 0.618 0.095 8.153 1.00 15.00 O ATOM 308 CB ASN A 250 2.101 1.676 6.255 1.00 15.00 C ATOM 309 CG ASN A 250 3.373 1.952 7.044 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.775 1.175 7.907 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.011 3.077 6.761 1.00 15.00 N ATOM 0 H ASN A 250 0.001 0.735 5.176 1.00 15.00 H new ATOM 0 HA ASN A 250 2.691 -0.303 5.667 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.184 2.139 5.272 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.259 2.149 6.760 1.00 15.00 H new ATOM 0 HD21 ASN A 250 4.863 3.321 7.265 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.650 3.700 6.038 1.00 15.00 H new ATOM 318 N HIS A 251 2.105 -1.567 7.802 1.00 15.00 N ATOM 319 CA HIS A 251 1.781 -2.270 9.032 1.00 15.00 C ATOM 320 C HIS A 251 2.473 -1.624 10.227 1.00 15.00 C ATOM 321 O HIS A 251 2.131 -1.897 11.377 1.00 15.00 O ATOM 322 CB HIS A 251 2.187 -3.744 8.925 1.00 15.00 C ATOM 323 CG HIS A 251 1.363 -4.547 7.958 1.00 15.00 C ATOM 324 ND1 HIS A 251 0.184 -5.186 8.128 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 1.741 -4.794 6.653 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 -0.126 -5.804 6.942 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 0.831 -5.548 6.071 1.00 15.00 N flip ATOM 0 H HIS A 251 2.847 -2.001 7.252 1.00 15.00 H new ATOM 0 HA HIS A 251 0.703 -2.208 9.183 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.233 -3.799 8.625 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.114 -4.201 9.912 1.00 15.00 H new ATOM 0 HD2 HIS A 251 2.641 -4.427 6.183 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -1.007 -6.400 6.754 1.00 15.00 H new ATOM 0 HE2 HIS A 251 0.861 -5.879 5.107 1.00 15.00 H new ATOM 336 N LYS A 252 3.456 -0.777 9.954 1.00 15.00 N ATOM 337 CA LYS A 252 4.187 -0.100 11.019 1.00 15.00 C ATOM 338 C LYS A 252 3.519 1.218 11.409 1.00 15.00 C ATOM 339 O LYS A 252 3.481 1.574 12.583 1.00 15.00 O ATOM 340 CB LYS A 252 5.643 0.152 10.617 1.00 15.00 C ATOM 341 CG LYS A 252 6.481 -1.113 10.492 1.00 15.00 C ATOM 342 CD LYS A 252 6.459 -1.918 11.782 1.00 15.00 C ATOM 343 CE LYS A 252 7.496 -3.032 11.777 1.00 15.00 C ATOM 344 NZ LYS A 252 7.325 -3.964 10.631 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.765 -0.543 9.011 1.00 15.00 H new ATOM 0 HA LYS A 252 4.172 -0.761 11.885 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.659 0.681 9.664 1.00 15.00 H new ATOM 0 HB3 LYS A 252 6.104 0.809 11.355 1.00 15.00 H new ATOM 0 HG2 LYS A 252 6.102 -1.724 9.673 1.00 15.00 H new ATOM 0 HG3 LYS A 252 7.509 -0.848 10.243 1.00 15.00 H new ATOM 0 HD2 LYS A 252 6.644 -1.254 12.627 1.00 15.00 H new ATOM 0 HD3 LYS A 252 5.467 -2.347 11.925 1.00 15.00 H new ATOM 0 HE2 LYS A 252 8.494 -2.595 11.740 1.00 15.00 H new ATOM 0 HE3 LYS A 252 7.428 -3.592 12.710 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 8.000 -4.750 10.719 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 6.355 -4.339 10.630 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 7.500 -3.456 9.741 1.00 15.00 H new ATOM 358 N ASN A 253 3.015 1.951 10.425 1.00 15.00 N ATOM 359 CA ASN A 253 2.361 3.231 10.687 1.00 15.00 C ATOM 360 C ASN A 253 0.848 3.103 10.632 1.00 15.00 C ATOM 361 O ASN A 253 0.134 4.039 10.987 1.00 15.00 O ATOM 362 CB ASN A 253 2.811 4.301 9.685 1.00 15.00 C ATOM 363 CG ASN A 253 4.215 4.808 9.944 1.00 15.00 C ATOM 364 OD1 ASN A 253 5.190 4.277 9.412 1.00 15.00 O ATOM 365 ND2 ASN A 253 4.324 5.849 10.752 1.00 15.00 N ATOM 0 H ASN A 253 3.045 1.685 9.441 1.00 15.00 H new ATOM 0 HA ASN A 253 2.655 3.535 11.692 1.00 15.00 H new ATOM 0 HB2 ASN A 253 2.760 3.890 8.677 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.116 5.140 9.722 1.00 15.00 H new ATOM 0 HD21 ASN A 253 5.243 6.243 10.955 1.00 15.00 H new ATOM 0 HD22 ASN A 253 3.489 6.258 11.172 1.00 15.00 H new ATOM 372 N LYS A 254 0.365 1.948 10.172 1.00 15.00 N ATOM 373 CA LYS A 254 -1.072 1.700 10.044 1.00 15.00 C ATOM 374 C LYS A 254 -1.676 2.672 9.018 1.00 15.00 C ATOM 375 O LYS A 254 -2.834 3.075 9.114 1.00 15.00 O ATOM 376 CB LYS A 254 -1.743 1.845 11.421 1.00 15.00 C ATOM 377 CG LYS A 254 -3.177 1.340 11.479 1.00 15.00 C ATOM 378 CD LYS A 254 -3.745 1.451 12.880 1.00 15.00 C ATOM 379 CE LYS A 254 -5.204 1.031 12.929 1.00 15.00 C ATOM 380 NZ LYS A 254 -5.787 1.212 14.283 1.00 15.00 N1+ ATOM 0 H LYS A 254 0.951 1.166 9.881 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.245 0.685 9.687 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.150 1.304 12.159 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -1.729 2.896 11.709 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -3.795 1.913 10.788 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.212 0.301 11.152 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -3.164 0.827 13.559 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -3.650 2.479 13.231 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -5.774 1.615 12.207 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -5.291 -0.014 12.633 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -6.783 0.914 14.275 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -5.259 0.635 14.968 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -5.727 2.214 14.556 1.00 15.00 H new ATOM 394 N THR A 255 -0.890 2.988 7.997 1.00 15.00 N ATOM 395 CA THR A 255 -1.267 3.999 7.011 1.00 15.00 C ATOM 396 C THR A 255 -1.335 3.400 5.603 1.00 15.00 C ATOM 397 O THR A 255 -0.635 2.438 5.304 1.00 15.00 O ATOM 398 CB THR A 255 -0.271 5.178 7.015 1.00 15.00 C ATOM 399 OG1 THR A 255 1.078 4.688 6.978 1.00 15.00 O ATOM 400 CG2 THR A 255 -0.461 6.050 8.245 1.00 15.00 C ATOM 0 H THR A 255 0.019 2.557 7.827 1.00 15.00 H new ATOM 0 HA THR A 255 -2.255 4.366 7.289 1.00 15.00 H new ATOM 0 HB THR A 255 -0.463 5.782 6.128 1.00 15.00 H new ATOM 0 HG1 THR A 255 1.701 5.445 6.979 1.00 15.00 H new ATOM 0 HG21 THR A 255 0.254 6.873 8.222 1.00 15.00 H new ATOM 0 HG22 THR A 255 -1.475 6.450 8.254 1.00 15.00 H new ATOM 0 HG23 THR A 255 -0.298 5.453 9.143 1.00 15.00 H new ATOM 408 N THR A 256 -2.193 3.944 4.747 1.00 15.00 N ATOM 409 CA THR A 256 -2.281 3.473 3.372 1.00 15.00 C ATOM 410 C THR A 256 -1.756 4.534 2.401 1.00 15.00 C ATOM 411 O THR A 256 -2.114 5.710 2.499 1.00 15.00 O ATOM 412 CB THR A 256 -3.733 3.115 2.996 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.356 2.391 4.062 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.767 2.268 1.733 1.00 15.00 C ATOM 0 H THR A 256 -2.832 4.705 4.979 1.00 15.00 H new ATOM 0 HA THR A 256 -1.666 2.576 3.296 1.00 15.00 H new ATOM 0 HB THR A 256 -4.275 4.044 2.819 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.278 2.171 3.813 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.800 2.026 1.485 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.317 2.823 0.910 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.208 1.347 1.898 1.00 15.00 H new ATOM 422 N SER A 257 -0.905 4.112 1.476 1.00 15.00 N ATOM 423 CA SER A 257 -0.365 4.998 0.453 1.00 15.00 C ATOM 424 C SER A 257 -0.381 4.271 -0.887 1.00 15.00 C ATOM 425 O SER A 257 -0.254 3.061 -0.921 1.00 15.00 O ATOM 426 CB SER A 257 1.062 5.419 0.815 1.00 15.00 C ATOM 427 OG SER A 257 1.531 6.434 -0.057 1.00 15.00 O ATOM 0 H SER A 257 -0.570 3.150 1.413 1.00 15.00 H new ATOM 0 HA SER A 257 -0.977 5.898 0.387 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.089 5.778 1.844 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.724 4.555 0.762 1.00 15.00 H new ATOM 0 HG SER A 257 2.443 6.687 0.196 1.00 15.00 H new ATOM 433 N TRP A 258 -0.524 5.000 -1.982 1.00 15.00 N ATOM 434 CA TRP A 258 -0.705 4.376 -3.293 1.00 15.00 C ATOM 435 C TRP A 258 0.562 3.692 -3.821 1.00 15.00 C ATOM 436 O TRP A 258 0.610 2.472 -3.959 1.00 15.00 O ATOM 437 CB TRP A 258 -1.187 5.410 -4.311 1.00 15.00 C ATOM 438 CG TRP A 258 -2.615 5.821 -4.122 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.073 7.013 -3.639 1.00 15.00 C ATOM 440 CD2 TRP A 258 -3.774 5.034 -4.415 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.448 7.017 -3.622 1.00 15.00 N ATOM 442 CE2 TRP A 258 -4.901 5.812 -4.094 1.00 15.00 C ATOM 443 CE3 TRP A 258 -3.966 3.745 -4.920 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.202 5.340 -4.268 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.256 3.284 -5.087 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.357 4.079 -4.763 1.00 15.00 C ATOM 0 H TRP A 258 -0.519 6.020 -1.995 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.457 3.598 -3.158 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -0.552 6.294 -4.246 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.065 5.003 -5.315 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -2.447 7.832 -3.317 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.035 7.790 -3.309 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -3.121 3.122 -5.175 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.057 5.952 -4.019 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.417 2.289 -5.476 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.353 3.687 -4.908 1.00 15.00 H new ATOM 457 N LEU A 259 1.580 4.484 -4.112 1.00 15.00 N ATOM 458 CA LEU A 259 2.730 4.017 -4.882 1.00 15.00 C ATOM 459 C LEU A 259 4.048 4.123 -4.135 1.00 15.00 C ATOM 460 O LEU A 259 4.164 4.852 -3.146 1.00 15.00 O ATOM 461 CB LEU A 259 2.813 4.689 -6.247 1.00 15.00 C ATOM 462 CG LEU A 259 2.092 3.919 -7.355 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.315 4.586 -8.704 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.564 2.462 -7.379 1.00 15.00 C ATOM 0 H LEU A 259 1.637 5.461 -3.826 1.00 15.00 H new ATOM 0 HA LEU A 259 2.557 2.952 -5.040 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.388 5.690 -6.176 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.861 4.807 -6.521 1.00 15.00 H new ATOM 0 HG LEU A 259 1.022 3.930 -7.149 1.00 15.00 H new ATOM 0 HD11 LEU A 259 1.794 4.023 -9.479 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.929 5.605 -8.674 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.382 4.608 -8.927 1.00 15.00 H new ATOM 0 HD21 LEU A 259 2.044 1.924 -8.172 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.638 2.430 -7.563 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.347 1.993 -6.419 1.00 15.00 H new ATOM 476 N ASP A 260 5.028 3.367 -4.633 1.00 15.00 N ATOM 477 CA ASP A 260 6.309 3.153 -3.970 1.00 15.00 C ATOM 478 C ASP A 260 7.027 4.477 -3.748 1.00 15.00 C ATOM 479 O ASP A 260 7.443 5.153 -4.692 1.00 15.00 O ATOM 480 CB ASP A 260 7.168 2.245 -4.867 1.00 15.00 C ATOM 481 CG ASP A 260 8.526 1.880 -4.289 1.00 15.00 C ATOM 482 OD1 ASP A 260 9.192 2.747 -3.684 1.00 15.00 O ATOM 483 OD2 ASP A 260 8.938 0.714 -4.469 1.00 15.00 O1- ATOM 0 H ASP A 260 4.949 2.879 -5.525 1.00 15.00 H new ATOM 0 HA ASP A 260 6.144 2.688 -2.998 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.615 1.327 -5.067 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.318 2.742 -5.826 1.00 15.00 H new ATOM 488 N PRO A 261 7.143 4.859 -2.470 1.00 15.00 N ATOM 489 CA PRO A 261 7.711 6.139 -2.057 1.00 15.00 C ATOM 490 C PRO A 261 9.233 6.147 -2.056 1.00 15.00 C ATOM 491 O PRO A 261 9.860 7.204 -2.003 1.00 15.00 O ATOM 492 CB PRO A 261 7.177 6.289 -0.637 1.00 15.00 C ATOM 493 CG PRO A 261 7.093 4.895 -0.126 1.00 15.00 C ATOM 494 CD PRO A 261 6.724 4.049 -1.312 1.00 15.00 C ATOM 0 HA PRO A 261 7.438 6.947 -2.736 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.842 6.898 -0.024 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.201 6.775 -0.628 1.00 15.00 H new ATOM 0 HG2 PRO A 261 8.044 4.577 0.301 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.345 4.811 0.663 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.236 3.087 -1.291 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.654 3.840 -1.337 1.00 15.00 H new ATOM 502 N ARG A 262 9.824 4.963 -2.070 1.00 15.00 N ATOM 503 CA ARG A 262 11.268 4.835 -2.011 1.00 15.00 C ATOM 504 C ARG A 262 11.870 5.079 -3.390 1.00 15.00 C ATOM 505 O ARG A 262 13.006 5.542 -3.514 1.00 15.00 O ATOM 506 CB ARG A 262 11.661 3.458 -1.458 1.00 15.00 C ATOM 507 CG ARG A 262 13.162 3.191 -1.426 1.00 15.00 C ATOM 508 CD ARG A 262 13.862 3.970 -0.320 1.00 15.00 C ATOM 509 NE ARG A 262 13.843 5.415 -0.549 1.00 15.00 N ATOM 510 CZ ARG A 262 13.895 6.325 0.426 1.00 15.00 C ATOM 511 NH1 ARG A 262 13.952 5.945 1.698 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 13.884 7.617 0.124 1.00 15.00 N ATOM 0 H ARG A 262 9.323 4.076 -2.122 1.00 15.00 H new ATOM 0 HA ARG A 262 11.668 5.588 -1.332 1.00 15.00 H new ATOM 0 HB2 ARG A 262 11.267 3.361 -0.446 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.181 2.688 -2.062 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.337 2.125 -1.283 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.598 3.459 -2.389 1.00 15.00 H new ATOM 0 HD2 ARG A 262 13.381 3.751 0.633 1.00 15.00 H new ATOM 0 HD3 ARG A 262 14.895 3.632 -0.241 1.00 15.00 H new ATOM 0 HE ARG A 262 13.787 5.747 -1.512 1.00 15.00 H new ATOM 0 HH11 ARG A 262 13.956 4.953 1.934 1.00 15.00 H new ATOM 0 HH12 ARG A 262 13.992 6.646 2.438 1.00 15.00 H new ATOM 0 HH21 ARG A 262 13.836 7.912 -0.851 1.00 15.00 H new ATOM 0 HH22 ARG A 262 13.924 8.315 0.867 1.00 15.00 H new ATOM 526 N LEU A 263 11.108 4.731 -4.419 1.00 15.00 N ATOM 527 CA LEU A 263 11.509 4.981 -5.800 1.00 15.00 C ATOM 528 C LEU A 263 11.247 6.425 -6.225 1.00 15.00 C ATOM 529 O LEU A 263 11.692 6.847 -7.295 1.00 15.00 O ATOM 530 CB LEU A 263 10.796 4.023 -6.759 1.00 15.00 C ATOM 531 CG LEU A 263 11.523 2.703 -7.036 1.00 15.00 C ATOM 532 CD1 LEU A 263 11.768 1.928 -5.753 1.00 15.00 C ATOM 533 CD2 LEU A 263 10.728 1.863 -8.022 1.00 15.00 C ATOM 0 H LEU A 263 10.202 4.272 -4.323 1.00 15.00 H new ATOM 0 HA LEU A 263 12.584 4.806 -5.849 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.811 3.796 -6.352 1.00 15.00 H new ATOM 0 HB3 LEU A 263 10.639 4.537 -7.707 1.00 15.00 H new ATOM 0 HG LEU A 263 12.494 2.937 -7.473 1.00 15.00 H new ATOM 0 HD11 LEU A 263 12.285 0.997 -5.984 1.00 15.00 H new ATOM 0 HD12 LEU A 263 12.381 2.526 -5.078 1.00 15.00 H new ATOM 0 HD13 LEU A 263 10.814 1.704 -5.275 1.00 15.00 H new ATOM 0 HD21 LEU A 263 11.255 0.928 -8.211 1.00 15.00 H new ATOM 0 HD22 LEU A 263 9.744 1.648 -7.606 1.00 15.00 H new ATOM 0 HD23 LEU A 263 10.614 2.411 -8.958 1.00 15.00 H new ATOM 545 N ASP A 264 10.508 7.173 -5.408 1.00 15.00 N ATOM 546 CA ASP A 264 10.183 8.565 -5.737 1.00 15.00 C ATOM 547 C ASP A 264 11.420 9.468 -5.861 1.00 15.00 C ATOM 548 O ASP A 264 11.538 10.207 -6.839 1.00 15.00 O ATOM 549 CB ASP A 264 9.179 9.171 -4.749 1.00 15.00 C ATOM 550 CG ASP A 264 7.747 8.805 -5.080 1.00 15.00 C ATOM 551 OD1 ASP A 264 7.362 8.913 -6.266 1.00 15.00 O ATOM 552 OD2 ASP A 264 6.992 8.428 -4.161 1.00 15.00 O1- ATOM 0 H ASP A 264 10.125 6.846 -4.521 1.00 15.00 H new ATOM 0 HA ASP A 264 9.718 8.523 -6.722 1.00 15.00 H new ATOM 0 HB2 ASP A 264 9.414 8.829 -3.741 1.00 15.00 H new ATOM 0 HB3 ASP A 264 9.283 10.256 -4.750 1.00 15.00 H new ATOM 557 N PRO A 265 12.340 9.460 -4.874 1.00 15.00 N ATOM 558 CA PRO A 265 13.602 10.207 -4.961 1.00 15.00 C ATOM 559 C PRO A 265 14.465 9.743 -6.132 1.00 15.00 C ATOM 560 O PRO A 265 15.029 8.631 -6.061 1.00 15.00 O ATOM 561 CB PRO A 265 14.300 9.915 -3.624 1.00 15.00 C ATOM 562 CG PRO A 265 13.623 8.701 -3.092 1.00 15.00 C ATOM 563 CD PRO A 265 12.211 8.771 -3.588 1.00 15.00 C ATOM 564 OXT PRO A 265 14.581 10.499 -7.121 1.00 15.00 O ATOM 0 HA PRO A 265 13.432 11.270 -5.133 1.00 15.00 H new ATOM 0 HB2 PRO A 265 15.367 9.742 -3.766 1.00 15.00 H new ATOM 0 HB3 PRO A 265 14.202 10.755 -2.936 1.00 15.00 H new ATOM 0 HG2 PRO A 265 14.116 7.794 -3.441 1.00 15.00 H new ATOM 0 HG3 PRO A 265 13.654 8.681 -2.003 1.00 15.00 H new ATOM 0 HD2 PRO A 265 11.776 7.778 -3.705 1.00 15.00 H new ATOM 0 HD3 PRO A 265 11.569 9.321 -2.899 1.00 15.00 H new TER 572 PRO A 265 ATOM 573 N SER B 206 -6.440 11.594 -3.289 1.00 15.00 N ATOM 574 CA SER B 206 -7.604 10.692 -3.219 1.00 15.00 C ATOM 575 C SER B 206 -7.310 9.546 -2.261 1.00 15.00 C ATOM 576 O SER B 206 -6.331 8.818 -2.435 1.00 15.00 O ATOM 577 CB SER B 206 -7.922 10.154 -4.614 1.00 15.00 C ATOM 578 OG SER B 206 -8.173 11.218 -5.522 1.00 15.00 O ATOM 0 HA SER B 206 -8.469 11.243 -2.850 1.00 15.00 H new ATOM 0 HB2 SER B 206 -7.088 9.552 -4.975 1.00 15.00 H new ATOM 0 HB3 SER B 206 -8.792 9.499 -4.566 1.00 15.00 H new ATOM 0 HG SER B 206 -7.570 11.965 -5.325 1.00 15.00 H new ATOM 586 N PRO B 207 -8.156 9.380 -1.232 1.00 15.00 N ATOM 587 CA PRO B 207 -7.942 8.388 -0.172 1.00 15.00 C ATOM 588 C PRO B 207 -7.923 6.953 -0.691 1.00 15.00 C ATOM 589 O PRO B 207 -8.870 6.503 -1.343 1.00 15.00 O ATOM 590 CB PRO B 207 -9.131 8.599 0.773 1.00 15.00 C ATOM 591 CG PRO B 207 -10.159 9.296 -0.048 1.00 15.00 C ATOM 592 CD PRO B 207 -9.398 10.143 -1.024 1.00 15.00 C ATOM 0 HA PRO B 207 -6.971 8.523 0.305 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.507 7.649 1.152 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.846 9.197 1.638 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -10.797 8.580 -0.566 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -10.809 9.908 0.577 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -9.949 10.278 -1.955 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -9.198 11.137 -0.625 1.00 15.00 H new ATOM 600 N PRO B 208 -6.827 6.230 -0.421 1.00 15.00 N ATOM 601 CA PRO B 208 -6.698 4.813 -0.763 1.00 15.00 C ATOM 602 C PRO B 208 -7.593 3.941 0.119 1.00 15.00 C ATOM 603 O PRO B 208 -7.984 4.358 1.212 1.00 15.00 O ATOM 604 CB PRO B 208 -5.215 4.505 -0.488 1.00 15.00 C ATOM 605 CG PRO B 208 -4.554 5.830 -0.301 1.00 15.00 C ATOM 606 CD PRO B 208 -5.616 6.741 0.232 1.00 15.00 C ATOM 0 HA PRO B 208 -6.999 4.607 -1.790 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -5.103 3.883 0.400 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.768 3.959 -1.319 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.717 5.756 0.394 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -4.154 6.204 -1.243 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.688 6.689 1.318 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.424 7.783 -0.026 1.00 15.00 H new ATOM 614 N PRO B 209 -7.916 2.719 -0.345 1.00 15.00 N ATOM 615 CA PRO B 209 -8.721 1.751 0.410 1.00 15.00 C ATOM 616 C PRO B 209 -8.225 1.574 1.844 1.00 15.00 C ATOM 617 O PRO B 209 -7.018 1.470 2.085 1.00 15.00 O ATOM 618 CB PRO B 209 -8.546 0.440 -0.377 1.00 15.00 C ATOM 619 CG PRO B 209 -7.464 0.710 -1.369 1.00 15.00 C ATOM 620 CD PRO B 209 -7.536 2.177 -1.648 1.00 15.00 C ATOM 0 HA PRO B 209 -9.758 2.075 0.501 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.274 -0.382 0.286 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.473 0.155 -0.875 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.488 0.434 -0.970 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.612 0.129 -2.280 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.581 2.574 -1.991 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.273 2.410 -2.417 1.00 15.00 H new ATOM 628 N PRO B 210 -9.162 1.531 2.804 1.00 15.00 N ATOM 629 CA PRO B 210 -8.852 1.402 4.232 1.00 15.00 C ATOM 630 C PRO B 210 -7.877 0.269 4.534 1.00 15.00 C ATOM 631 O PRO B 210 -8.037 -0.852 4.059 1.00 15.00 O ATOM 632 CB PRO B 210 -10.214 1.108 4.859 1.00 15.00 C ATOM 633 CG PRO B 210 -11.190 1.754 3.944 1.00 15.00 C ATOM 634 CD PRO B 210 -10.616 1.603 2.564 1.00 15.00 C ATOM 0 HA PRO B 210 -8.363 2.297 4.617 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -10.392 0.035 4.937 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -10.284 1.517 5.867 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -12.168 1.278 4.015 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -11.328 2.805 4.198 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.987 0.704 2.071 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.877 2.447 1.926 1.00 15.00 H new ATOM 642 N TYR B 211 -6.884 0.577 5.358 1.00 15.00 N ATOM 643 CA TYR B 211 -5.872 -0.389 5.776 1.00 15.00 C ATOM 644 C TYR B 211 -6.493 -1.521 6.611 1.00 15.00 C ATOM 645 O TYR B 211 -5.844 -2.526 6.901 1.00 15.00 O ATOM 646 CB TYR B 211 -4.777 0.361 6.555 1.00 15.00 C ATOM 647 CG TYR B 211 -3.818 -0.503 7.343 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.952 -1.389 6.715 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.778 -0.416 8.725 1.00 15.00 C ATOM 650 CE1 TYR B 211 -2.075 -2.167 7.448 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.906 -1.186 9.466 1.00 15.00 C ATOM 652 CZ TYR B 211 -2.056 -2.061 8.823 1.00 15.00 C ATOM 653 OH TYR B 211 -1.183 -2.830 9.557 1.00 15.00 O ATOM 0 H TYR B 211 -6.756 1.507 5.758 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.429 -0.863 4.900 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -4.201 0.959 5.849 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -5.259 1.056 7.243 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.964 -1.471 5.638 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -4.442 0.268 9.232 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -1.409 -2.854 6.947 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.889 -1.104 10.543 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.819 -3.542 8.991 1.00 15.00 H new ATOM 663 N SER B 212 -7.755 -1.352 6.989 1.00 15.00 N ATOM 664 CA SER B 212 -8.467 -2.359 7.756 1.00 15.00 C ATOM 665 C SER B 212 -8.682 -3.633 6.933 1.00 15.00 C ATOM 666 O SER B 212 -8.371 -4.735 7.390 1.00 15.00 O ATOM 667 CB SER B 212 -9.808 -1.799 8.229 1.00 15.00 C ATOM 668 OG SER B 212 -9.633 -0.548 8.877 1.00 15.00 O ATOM 0 H SER B 212 -8.306 -0.521 6.774 1.00 15.00 H new ATOM 0 HA SER B 212 -7.861 -2.621 8.624 1.00 15.00 H new ATOM 0 HB2 SER B 212 -10.479 -1.682 7.378 1.00 15.00 H new ATOM 0 HB3 SER B 212 -10.281 -2.504 8.912 1.00 15.00 H new ATOM 0 HG SER B 212 -10.504 -0.207 9.170 1.00 15.00 H new ATOM 674 N ARG B 213 -9.237 -3.489 5.729 1.00 15.00 N ATOM 675 CA ARG B 213 -9.466 -4.639 4.865 1.00 15.00 C ATOM 676 C ARG B 213 -9.397 -4.251 3.388 1.00 15.00 C ATOM 677 O ARG B 213 -9.476 -3.078 3.040 1.00 15.00 O ATOM 678 CB ARG B 213 -10.782 -5.340 5.177 1.00 15.00 C ATOM 679 CG ARG B 213 -10.816 -6.743 4.600 1.00 15.00 C ATOM 680 CD ARG B 213 -9.777 -7.636 5.254 1.00 15.00 C ATOM 681 NE ARG B 213 -9.619 -8.897 4.534 1.00 15.00 N ATOM 682 CZ ARG B 213 -9.130 -10.010 5.078 1.00 15.00 C ATOM 683 NH1 ARG B 213 -8.775 -10.031 6.359 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -8.983 -11.099 4.340 1.00 15.00 N ATOM 0 H ARG B 213 -9.532 -2.595 5.336 1.00 15.00 H new ATOM 0 HA ARG B 213 -8.663 -5.347 5.069 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.924 -5.386 6.257 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -11.610 -4.759 4.771 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -11.808 -7.172 4.741 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -10.637 -6.701 3.526 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -8.820 -7.115 5.290 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -10.068 -7.839 6.284 1.00 15.00 H new ATOM 0 HE ARG B 213 -9.901 -8.927 3.554 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -8.877 -9.192 6.930 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -8.401 -10.886 6.771 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -9.244 -11.086 3.354 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -8.608 -11.951 4.757 1.00 15.00 H new ATOM 698 N TYR B 214 -9.292 -5.262 2.529 1.00 15.00 N ATOM 699 CA TYR B 214 -8.931 -5.072 1.133 1.00 15.00 C ATOM 700 C TYR B 214 -10.174 -4.854 0.286 1.00 15.00 C ATOM 701 O TYR B 214 -11.184 -5.534 0.460 1.00 15.00 O ATOM 702 CB TYR B 214 -8.177 -6.306 0.598 1.00 15.00 C ATOM 703 CG TYR B 214 -7.079 -6.841 1.504 1.00 15.00 C ATOM 704 CD1 TYR B 214 -6.803 -6.249 2.724 1.00 15.00 C ATOM 705 CD2 TYR B 214 -6.339 -7.962 1.147 1.00 15.00 C ATOM 706 CE1 TYR B 214 -5.841 -6.737 3.561 1.00 15.00 C ATOM 707 CE2 TYR B 214 -5.358 -8.463 1.982 1.00 15.00 C ATOM 708 CZ TYR B 214 -5.113 -7.846 3.192 1.00 15.00 C ATOM 709 OH TYR B 214 -4.140 -8.341 4.028 1.00 15.00 O ATOM 0 H TYR B 214 -9.456 -6.236 2.785 1.00 15.00 H new ATOM 0 HA TYR B 214 -8.288 -4.194 1.071 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -8.899 -7.103 0.420 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -7.738 -6.053 -0.367 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -7.365 -5.376 3.023 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -6.533 -8.449 0.203 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -5.652 -6.255 4.509 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -4.787 -9.332 1.689 1.00 15.00 H new ATOM 0 HH TYR B 214 -3.723 -9.127 3.616 1.00 15.00 H new ATOM 719 N PRO B 215 -10.086 -3.935 -0.680 1.00 15.00 N ATOM 720 CA PRO B 215 -11.193 -3.610 -1.589 1.00 15.00 C ATOM 721 C PRO B 215 -11.516 -4.748 -2.562 1.00 15.00 C ATOM 722 O PRO B 215 -12.383 -4.616 -3.426 1.00 15.00 O ATOM 723 CB PRO B 215 -10.676 -2.385 -2.350 1.00 15.00 C ATOM 724 CG PRO B 215 -9.190 -2.493 -2.277 1.00 15.00 C ATOM 725 CD PRO B 215 -8.890 -3.125 -0.953 1.00 15.00 C ATOM 0 HA PRO B 215 -12.123 -3.436 -1.047 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -11.023 -2.385 -3.383 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.028 -1.459 -1.896 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.802 -3.098 -3.096 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -8.722 -1.512 -2.356 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.991 -3.739 -0.996 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.727 -2.376 -0.178 1.00 15.00 H new ATOM 733 N MET B 216 -10.802 -5.861 -2.425 1.00 15.00 N ATOM 734 CA MET B 216 -11.027 -7.028 -3.269 1.00 15.00 C ATOM 735 C MET B 216 -10.946 -8.315 -2.441 1.00 15.00 C ATOM 736 O MET B 216 -11.089 -9.419 -2.967 1.00 15.00 O ATOM 737 CB MET B 216 -10.001 -7.052 -4.412 1.00 15.00 C ATOM 738 CG MET B 216 -10.262 -8.121 -5.466 1.00 15.00 C ATOM 739 SD MET B 216 -11.885 -7.962 -6.243 1.00 15.00 S ATOM 740 CE MET B 216 -11.771 -6.322 -6.956 1.00 15.00 C ATOM 0 H MET B 216 -10.060 -5.979 -1.735 1.00 15.00 H new ATOM 0 HA MET B 216 -12.027 -6.965 -3.698 1.00 15.00 H new ATOM 0 HB2 MET B 216 -9.991 -6.076 -4.896 1.00 15.00 H new ATOM 0 HB3 MET B 216 -9.008 -7.209 -3.990 1.00 15.00 H new ATOM 0 HG2 MET B 216 -9.490 -8.063 -6.234 1.00 15.00 H new ATOM 0 HG3 MET B 216 -10.180 -9.106 -5.005 1.00 15.00 H new ATOM 0 HE1 MET B 216 -12.206 -6.329 -7.956 1.00 15.00 H new ATOM 0 HE2 MET B 216 -12.314 -5.614 -6.329 1.00 15.00 H new ATOM 0 HE3 MET B 216 -10.724 -6.024 -7.017 1.00 15.00 H new ATOM 750 N ASP B 217 -10.736 -8.175 -1.138 1.00 15.00 N ATOM 751 CA ASP B 217 -10.601 -9.337 -0.268 1.00 15.00 C ATOM 752 C ASP B 217 -11.131 -9.017 1.120 1.00 15.00 C ATOM 753 O ASP B 217 -12.298 -9.363 1.400 1.00 15.00 O ATOM 754 CB ASP B 217 -9.141 -9.787 -0.172 1.00 15.00 C ATOM 755 CG ASP B 217 -9.002 -11.164 0.447 1.00 15.00 C ATOM 756 OD1 ASP B 217 -9.167 -11.298 1.680 1.00 15.00 O ATOM 757 OD2 ASP B 217 -8.729 -12.126 -0.302 1.00 15.00 O1- ATOM 758 OXT ASP B 217 -10.391 -8.404 1.914 1.00 15.00 O ATOM 0 H ASP B 217 -10.656 -7.276 -0.663 1.00 15.00 H new ATOM 0 HA ASP B 217 -11.185 -10.150 -0.700 1.00 15.00 H new ATOM 0 HB2 ASP B 217 -8.699 -9.793 -1.168 1.00 15.00 H new ATOM 0 HB3 ASP B 217 -8.579 -9.066 0.422 1.00 15.00 H new TER 763 ASP B 217