USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=13 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 : no HD1:sc= 0 K(o=-2,f=-0.89) USER MOD Set 1.2: B 211 TYR OH : rot 180:sc= -1.98! USER MOD Set 2.1: A 250 ASN : amide:sc= 0.524 K(o=0.52,f=-13!) USER MOD Set 2.2: A 253 ASN : amide:sc= 0 K(o=0.52,f=-0.63) USER MOD Set 3.1: A 238 GLN : amide:sc= -1.61! C(o=-2.3!,f=-2.3!) USER MOD Set 3.2: A 240 MET CE :methyl -150:sc= 0 (180deg=0) USER MOD Set 3.3: A 248 TYR OH : rot 180:sc= -0.736 USER MOD Single : A 241 THR OG1 : rot 180:sc= 0 USER MOD Single : A 242 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 247 TYR OH : rot -170:sc= -2.13! USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 254 LYS NZ :NH3+ -168:sc= -0.0204 (180deg=-0.162) USER MOD Single : A 255 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 256 THR OG1 : rot 180:sc= 0 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot -21:sc= 0.278 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 160:sc= -0.144 (180deg=-1.36) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 11.481 1.092 -6.178 1.00 15.00 N ATOM 2 CA GLY A 230 12.491 0.088 -5.766 1.00 15.00 C ATOM 3 C GLY A 230 11.952 -0.849 -4.712 1.00 15.00 C ATOM 4 O GLY A 230 10.742 -1.054 -4.629 1.00 15.00 O ATOM 0 HA2 GLY A 230 12.808 -0.487 -6.636 1.00 15.00 H new ATOM 0 HA3 GLY A 230 13.375 0.598 -5.382 1.00 15.00 H new ATOM 10 N PRO A 231 12.828 -1.447 -3.889 1.00 15.00 N ATOM 11 CA PRO A 231 12.408 -2.221 -2.728 1.00 15.00 C ATOM 12 C PRO A 231 11.834 -1.294 -1.669 1.00 15.00 C ATOM 13 O PRO A 231 12.474 -0.304 -1.289 1.00 15.00 O ATOM 14 CB PRO A 231 13.701 -2.882 -2.226 1.00 15.00 C ATOM 15 CG PRO A 231 14.697 -2.689 -3.322 1.00 15.00 C ATOM 16 CD PRO A 231 14.287 -1.432 -4.034 1.00 15.00 C ATOM 0 HA PRO A 231 11.634 -2.952 -2.961 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.043 -2.422 -1.299 1.00 15.00 H new ATOM 0 HB3 PRO A 231 13.546 -3.941 -2.018 1.00 15.00 H new ATOM 0 HG2 PRO A 231 15.707 -2.599 -2.921 1.00 15.00 H new ATOM 0 HG3 PRO A 231 14.699 -3.540 -4.002 1.00 15.00 H new ATOM 0 HD2 PRO A 231 14.731 -0.546 -3.581 1.00 15.00 H new ATOM 0 HD3 PRO A 231 14.591 -1.441 -5.081 1.00 15.00 H new ATOM 24 N LEU A 232 10.640 -1.605 -1.192 1.00 15.00 N ATOM 25 CA LEU A 232 9.922 -0.694 -0.314 1.00 15.00 C ATOM 26 C LEU A 232 10.577 -0.595 1.050 1.00 15.00 C ATOM 27 O LEU A 232 11.358 -1.462 1.439 1.00 15.00 O ATOM 28 CB LEU A 232 8.438 -1.037 -0.119 1.00 15.00 C ATOM 29 CG LEU A 232 7.484 -0.629 -1.239 1.00 15.00 C ATOM 30 CD1 LEU A 232 6.952 0.787 -1.099 1.00 15.00 C ATOM 31 CD2 LEU A 232 8.118 -0.826 -2.605 1.00 15.00 C ATOM 0 H LEU A 232 10.149 -2.476 -1.396 1.00 15.00 H new ATOM 0 HA LEU A 232 9.972 0.264 -0.831 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.354 -2.114 0.023 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.099 -0.567 0.804 1.00 15.00 H new ATOM 0 HG LEU A 232 6.625 -1.293 -1.148 1.00 15.00 H new ATOM 0 HD11 LEU A 232 6.281 1.007 -1.929 1.00 15.00 H new ATOM 0 HD12 LEU A 232 6.408 0.880 -0.159 1.00 15.00 H new ATOM 0 HD13 LEU A 232 7.784 1.491 -1.108 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.413 -0.526 -3.380 1.00 15.00 H new ATOM 0 HD22 LEU A 232 9.019 -0.217 -2.679 1.00 15.00 H new ATOM 0 HD23 LEU A 232 8.378 -1.876 -2.737 1.00 15.00 H new ATOM 43 N PRO A 233 10.259 0.475 1.803 1.00 15.00 N ATOM 44 CA PRO A 233 10.846 0.746 3.131 1.00 15.00 C ATOM 45 C PRO A 233 10.573 -0.376 4.146 1.00 15.00 C ATOM 46 O PRO A 233 11.080 -0.336 5.265 1.00 15.00 O ATOM 47 CB PRO A 233 10.133 2.047 3.530 1.00 15.00 C ATOM 48 CG PRO A 233 9.860 2.676 2.216 1.00 15.00 C ATOM 49 CD PRO A 233 9.275 1.529 1.469 1.00 15.00 C ATOM 0 HA PRO A 233 11.934 0.816 3.109 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.216 1.853 4.086 1.00 15.00 H new ATOM 0 HB3 PRO A 233 10.761 2.678 4.160 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.167 3.513 2.296 1.00 15.00 H new ATOM 0 HG3 PRO A 233 10.766 3.056 1.744 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.269 1.282 1.807 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.214 1.717 0.397 1.00 15.00 H new ATOM 57 N ASP A 234 9.707 -1.321 3.751 1.00 15.00 N ATOM 58 CA ASP A 234 9.398 -2.536 4.528 1.00 15.00 C ATOM 59 C ASP A 234 8.335 -2.280 5.576 1.00 15.00 C ATOM 60 O ASP A 234 8.035 -3.148 6.398 1.00 15.00 O ATOM 61 CB ASP A 234 10.648 -3.144 5.183 1.00 15.00 C ATOM 62 CG ASP A 234 11.344 -4.160 4.299 1.00 15.00 C ATOM 63 OD1 ASP A 234 10.908 -5.333 4.280 1.00 15.00 O ATOM 64 OD2 ASP A 234 12.340 -3.802 3.634 1.00 15.00 O1- ATOM 0 H ASP A 234 9.193 -1.264 2.872 1.00 15.00 H new ATOM 0 HA ASP A 234 9.009 -3.259 3.811 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.347 -2.345 5.430 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.365 -3.620 6.121 1.00 15.00 H new ATOM 69 N GLY A 235 7.722 -1.116 5.508 1.00 15.00 N ATOM 70 CA GLY A 235 6.596 -0.832 6.366 1.00 15.00 C ATOM 71 C GLY A 235 5.296 -1.224 5.704 1.00 15.00 C ATOM 72 O GLY A 235 4.267 -1.338 6.355 1.00 15.00 O ATOM 0 H GLY A 235 7.982 -0.360 4.874 1.00 15.00 H new ATOM 0 HA2 GLY A 235 6.706 -1.372 7.306 1.00 15.00 H new ATOM 0 HA3 GLY A 235 6.578 0.231 6.609 1.00 15.00 H new ATOM 76 N TRP A 236 5.373 -1.474 4.406 1.00 15.00 N ATOM 77 CA TRP A 236 4.197 -1.711 3.587 1.00 15.00 C ATOM 78 C TRP A 236 4.432 -2.695 2.456 1.00 15.00 C ATOM 79 O TRP A 236 5.517 -2.757 1.873 1.00 15.00 O ATOM 80 CB TRP A 236 3.619 -0.396 3.055 1.00 15.00 C ATOM 81 CG TRP A 236 4.601 0.720 2.842 1.00 15.00 C ATOM 82 CD1 TRP A 236 5.936 0.652 2.553 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.288 2.110 2.942 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.459 1.913 2.493 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.469 2.825 2.719 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.114 2.811 3.201 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.517 4.215 2.755 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.155 4.192 3.233 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.351 4.882 3.012 1.00 15.00 C ATOM 0 H TRP A 236 6.253 -1.518 3.892 1.00 15.00 H new ATOM 0 HA TRP A 236 3.465 -2.176 4.247 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.120 -0.599 2.107 1.00 15.00 H new ATOM 0 HB3 TRP A 236 2.854 -0.051 3.751 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.493 -0.260 2.396 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.437 2.138 2.308 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.187 2.285 3.374 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.441 4.748 2.586 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.250 4.747 3.432 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.354 5.961 3.045 1.00 15.00 H new ATOM 100 N GLU A 237 3.369 -3.428 2.141 1.00 15.00 N ATOM 101 CA GLU A 237 3.393 -4.480 1.138 1.00 15.00 C ATOM 102 C GLU A 237 2.400 -4.087 0.035 1.00 15.00 C ATOM 103 O GLU A 237 1.343 -3.523 0.333 1.00 15.00 O ATOM 104 CB GLU A 237 2.961 -5.791 1.813 1.00 15.00 C ATOM 105 CG GLU A 237 3.574 -7.060 1.232 1.00 15.00 C ATOM 106 CD GLU A 237 3.432 -7.206 -0.267 1.00 15.00 C ATOM 107 OE1 GLU A 237 4.222 -6.580 -1.004 1.00 15.00 O ATOM 108 OE2 GLU A 237 2.562 -7.978 -0.714 1.00 15.00 O1- ATOM 0 H GLU A 237 2.457 -3.305 2.582 1.00 15.00 H new ATOM 0 HA GLU A 237 4.385 -4.613 0.706 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.217 -5.736 2.871 1.00 15.00 H new ATOM 0 HB3 GLU A 237 1.876 -5.871 1.751 1.00 15.00 H new ATOM 0 HG2 GLU A 237 4.634 -7.084 1.486 1.00 15.00 H new ATOM 0 HG3 GLU A 237 3.112 -7.922 1.712 1.00 15.00 H new ATOM 115 N GLN A 238 2.711 -4.393 -1.219 1.00 15.00 N ATOM 116 CA GLN A 238 1.875 -3.965 -2.341 1.00 15.00 C ATOM 117 C GLN A 238 0.799 -5.012 -2.655 1.00 15.00 C ATOM 118 O GLN A 238 1.113 -6.112 -3.111 1.00 15.00 O ATOM 119 CB GLN A 238 2.732 -3.705 -3.590 1.00 15.00 C ATOM 120 CG GLN A 238 1.926 -3.543 -4.871 1.00 15.00 C ATOM 121 CD GLN A 238 2.798 -3.506 -6.115 1.00 15.00 C ATOM 122 OE1 GLN A 238 2.394 -3.970 -7.179 1.00 15.00 O ATOM 123 NE2 GLN A 238 3.990 -2.935 -6.004 1.00 15.00 N ATOM 0 H GLN A 238 3.533 -4.934 -1.487 1.00 15.00 H new ATOM 0 HA GLN A 238 1.383 -3.036 -2.052 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.325 -2.805 -3.430 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.433 -4.530 -3.716 1.00 15.00 H new ATOM 0 HG2 GLN A 238 1.216 -4.366 -4.955 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.343 -2.624 -4.814 1.00 15.00 H new ATOM 0 HE21 GLN A 238 4.294 -2.560 -5.106 1.00 15.00 H new ATOM 0 HE22 GLN A 238 4.602 -2.871 -6.817 1.00 15.00 H new ATOM 132 N ALA A 239 -0.466 -4.676 -2.399 1.00 15.00 N ATOM 133 CA ALA A 239 -1.575 -5.553 -2.735 1.00 15.00 C ATOM 134 C ALA A 239 -2.356 -4.971 -3.904 1.00 15.00 C ATOM 135 O ALA A 239 -2.398 -3.755 -4.085 1.00 15.00 O ATOM 136 CB ALA A 239 -2.479 -5.758 -1.530 1.00 15.00 C ATOM 0 H ALA A 239 -0.743 -3.799 -1.958 1.00 15.00 H new ATOM 0 HA ALA A 239 -1.181 -6.526 -3.027 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.303 -6.417 -1.802 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.907 -6.208 -0.718 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.876 -4.796 -1.205 1.00 15.00 H new ATOM 142 N MET A 240 -2.957 -5.833 -4.705 1.00 15.00 N ATOM 143 CA MET A 240 -3.673 -5.396 -5.896 1.00 15.00 C ATOM 144 C MET A 240 -5.178 -5.378 -5.650 1.00 15.00 C ATOM 145 O MET A 240 -5.769 -6.395 -5.283 1.00 15.00 O ATOM 146 CB MET A 240 -3.360 -6.318 -7.084 1.00 15.00 C ATOM 147 CG MET A 240 -1.884 -6.374 -7.467 1.00 15.00 C ATOM 148 SD MET A 240 -0.878 -7.307 -6.291 1.00 15.00 S ATOM 149 CE MET A 240 0.757 -7.055 -6.979 1.00 15.00 C ATOM 0 H MET A 240 -2.965 -6.842 -4.554 1.00 15.00 H new ATOM 0 HA MET A 240 -3.341 -4.384 -6.130 1.00 15.00 H new ATOM 0 HB2 MET A 240 -3.699 -7.326 -6.845 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.935 -5.985 -7.948 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.789 -6.825 -8.455 1.00 15.00 H new ATOM 0 HG3 MET A 240 -1.496 -5.358 -7.541 1.00 15.00 H new ATOM 0 HE1 MET A 240 1.384 -7.917 -6.752 1.00 15.00 H new ATOM 0 HE2 MET A 240 0.682 -6.935 -8.060 1.00 15.00 H new ATOM 0 HE3 MET A 240 1.201 -6.159 -6.544 1.00 15.00 H new ATOM 159 N THR A 241 -5.801 -4.225 -5.851 1.00 15.00 N ATOM 160 CA THR A 241 -7.244 -4.135 -5.771 1.00 15.00 C ATOM 161 C THR A 241 -7.840 -4.380 -7.154 1.00 15.00 C ATOM 162 O THR A 241 -7.243 -4.011 -8.174 1.00 15.00 O ATOM 163 CB THR A 241 -7.725 -2.777 -5.199 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.127 -2.836 -4.913 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.463 -1.628 -6.159 1.00 15.00 C ATOM 0 H THR A 241 -5.330 -3.347 -6.069 1.00 15.00 H new ATOM 0 HA THR A 241 -7.590 -4.900 -5.077 1.00 15.00 H new ATOM 0 HB THR A 241 -7.159 -2.593 -4.286 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.423 -1.975 -4.550 1.00 15.00 H new ATOM 0 HG21 THR A 241 -7.816 -0.697 -5.717 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.393 -1.554 -6.355 1.00 15.00 H new ATOM 0 HG23 THR A 241 -7.991 -1.808 -7.095 1.00 15.00 H new ATOM 173 N GLN A 242 -9.019 -4.991 -7.183 1.00 15.00 N ATOM 174 CA GLN A 242 -9.619 -5.471 -8.424 1.00 15.00 C ATOM 175 C GLN A 242 -10.026 -4.318 -9.342 1.00 15.00 C ATOM 176 O GLN A 242 -10.366 -4.528 -10.506 1.00 15.00 O ATOM 177 CB GLN A 242 -10.831 -6.346 -8.108 1.00 15.00 C ATOM 178 CG GLN A 242 -11.225 -7.282 -9.238 1.00 15.00 C ATOM 179 CD GLN A 242 -12.445 -8.117 -8.903 1.00 15.00 C ATOM 180 OE1 GLN A 242 -13.339 -7.675 -8.185 1.00 15.00 O ATOM 181 NE2 GLN A 242 -12.487 -9.334 -9.414 1.00 15.00 N ATOM 0 H GLN A 242 -9.584 -5.167 -6.352 1.00 15.00 H new ATOM 0 HA GLN A 242 -8.870 -6.061 -8.952 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -10.618 -6.937 -7.217 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -11.678 -5.703 -7.869 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -11.424 -6.698 -10.136 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -10.389 -7.942 -9.466 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -11.725 -9.665 -10.006 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -13.281 -9.943 -9.217 1.00 15.00 H new ATOM 190 N ASP A 243 -9.986 -3.102 -8.818 1.00 15.00 N ATOM 191 CA ASP A 243 -10.331 -1.919 -9.601 1.00 15.00 C ATOM 192 C ASP A 243 -9.182 -1.552 -10.543 1.00 15.00 C ATOM 193 O ASP A 243 -9.283 -0.617 -11.339 1.00 15.00 O ATOM 194 CB ASP A 243 -10.666 -0.745 -8.677 1.00 15.00 C ATOM 195 CG ASP A 243 -11.459 0.338 -9.380 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.651 0.107 -9.670 1.00 15.00 O ATOM 197 OD2 ASP A 243 -10.903 1.424 -9.635 1.00 15.00 O1- ATOM 0 H ASP A 243 -9.718 -2.906 -7.854 1.00 15.00 H new ATOM 0 HA ASP A 243 -11.212 -2.144 -10.202 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.235 -1.110 -7.822 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -9.742 -0.319 -8.286 1.00 15.00 H new ATOM 202 N GLY A 244 -8.086 -2.303 -10.443 1.00 15.00 N ATOM 203 CA GLY A 244 -6.975 -2.133 -11.359 1.00 15.00 C ATOM 204 C GLY A 244 -5.872 -1.250 -10.811 1.00 15.00 C ATOM 205 O GLY A 244 -5.161 -0.594 -11.574 1.00 15.00 O ATOM 0 H GLY A 244 -7.950 -3.029 -9.739 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -6.560 -3.112 -11.601 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -7.344 -1.704 -12.291 1.00 15.00 H new ATOM 209 N GLU A 245 -5.707 -1.245 -9.495 1.00 15.00 N ATOM 210 CA GLU A 245 -4.698 -0.405 -8.856 1.00 15.00 C ATOM 211 C GLU A 245 -4.022 -1.145 -7.711 1.00 15.00 C ATOM 212 O GLU A 245 -4.627 -1.999 -7.067 1.00 15.00 O ATOM 213 CB GLU A 245 -5.314 0.898 -8.340 1.00 15.00 C ATOM 214 CG GLU A 245 -5.798 1.825 -9.441 1.00 15.00 C ATOM 215 CD GLU A 245 -6.223 3.180 -8.925 1.00 15.00 C ATOM 216 OE1 GLU A 245 -5.358 4.069 -8.815 1.00 15.00 O ATOM 217 OE2 GLU A 245 -7.426 3.368 -8.655 1.00 15.00 O1- ATOM 0 H GLU A 245 -6.257 -1.811 -8.849 1.00 15.00 H new ATOM 0 HA GLU A 245 -3.948 -0.162 -9.609 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.152 0.659 -7.685 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -4.576 1.423 -7.734 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -5.003 1.955 -10.175 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -6.637 1.359 -9.958 1.00 15.00 H new ATOM 224 N ILE A 246 -2.770 -0.812 -7.460 1.00 15.00 N ATOM 225 CA ILE A 246 -2.017 -1.431 -6.383 1.00 15.00 C ATOM 226 C ILE A 246 -1.902 -0.468 -5.208 1.00 15.00 C ATOM 227 O ILE A 246 -1.779 0.741 -5.403 1.00 15.00 O ATOM 228 CB ILE A 246 -0.611 -1.856 -6.859 1.00 15.00 C ATOM 229 CG1 ILE A 246 0.188 -0.632 -7.326 1.00 15.00 C ATOM 230 CG2 ILE A 246 -0.728 -2.890 -7.971 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.471 -0.972 -8.053 1.00 15.00 C ATOM 0 H ILE A 246 -2.250 -0.113 -7.990 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.552 -2.326 -6.065 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.075 -2.309 -6.025 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.440 -0.030 -7.983 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.426 -0.015 -6.460 1.00 15.00 H new ATOM 0 HG21 ILE A 246 0.268 -3.184 -8.301 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.260 -3.766 -7.599 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.276 -2.461 -8.810 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.976 -0.053 -8.350 1.00 15.00 H new ATOM 0 HD12 ILE A 246 2.121 -1.547 -7.394 1.00 15.00 H new ATOM 0 HD13 ILE A 246 1.241 -1.562 -8.940 1.00 15.00 H new ATOM 243 N TYR A 247 -1.970 -0.994 -3.994 1.00 15.00 N ATOM 244 CA TYR A 247 -1.904 -0.158 -2.806 1.00 15.00 C ATOM 245 C TYR A 247 -0.977 -0.784 -1.753 1.00 15.00 C ATOM 246 O TYR A 247 -0.973 -2.003 -1.566 1.00 15.00 O ATOM 247 CB TYR A 247 -3.313 0.073 -2.224 1.00 15.00 C ATOM 248 CG TYR A 247 -4.040 -1.184 -1.779 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.611 -2.049 -2.704 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.156 -1.500 -0.429 1.00 15.00 C ATOM 251 CE1 TYR A 247 -5.274 -3.193 -2.299 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.819 -2.645 -0.019 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.372 -3.484 -0.957 1.00 15.00 C ATOM 254 OH TYR A 247 -6.027 -4.619 -0.548 1.00 15.00 O ATOM 0 H TYR A 247 -2.070 -1.992 -3.807 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.491 0.809 -3.092 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.231 0.748 -1.372 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -3.921 0.579 -2.974 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.536 -1.824 -3.758 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.723 -0.843 0.310 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.713 -3.855 -3.031 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.901 -2.877 1.032 1.00 15.00 H new ATOM 0 HH TYR A 247 -6.145 -4.596 0.425 1.00 15.00 H new ATOM 264 N TYR A 248 -0.205 0.050 -1.062 1.00 15.00 N ATOM 265 CA TYR A 248 0.712 -0.408 -0.035 1.00 15.00 C ATOM 266 C TYR A 248 0.082 -0.299 1.346 1.00 15.00 C ATOM 267 O TYR A 248 -0.298 0.790 1.784 1.00 15.00 O ATOM 268 CB TYR A 248 2.010 0.403 -0.077 1.00 15.00 C ATOM 269 CG TYR A 248 2.976 -0.086 -1.124 1.00 15.00 C ATOM 270 CD1 TYR A 248 3.796 -1.173 -0.867 1.00 15.00 C ATOM 271 CD2 TYR A 248 3.062 0.521 -2.371 1.00 15.00 C ATOM 272 CE1 TYR A 248 4.666 -1.648 -1.821 1.00 15.00 C ATOM 273 CE2 TYR A 248 3.929 0.044 -3.333 1.00 15.00 C ATOM 274 CZ TYR A 248 4.723 -1.040 -3.055 1.00 15.00 C ATOM 275 OH TYR A 248 5.577 -1.523 -4.019 1.00 15.00 O ATOM 0 H TYR A 248 -0.201 1.060 -1.202 1.00 15.00 H new ATOM 0 HA TYR A 248 0.939 -1.456 -0.232 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.772 1.449 -0.270 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.490 0.361 0.901 1.00 15.00 H new ATOM 0 HD1 TYR A 248 3.751 -1.655 0.098 1.00 15.00 H new ATOM 0 HD2 TYR A 248 2.442 1.378 -2.590 1.00 15.00 H new ATOM 0 HE1 TYR A 248 5.301 -2.494 -1.603 1.00 15.00 H new ATOM 0 HE2 TYR A 248 3.982 0.522 -4.300 1.00 15.00 H new ATOM 0 HH TYR A 248 5.493 -0.981 -4.831 1.00 15.00 H new ATOM 285 N ILE A 249 -0.030 -1.434 2.022 1.00 15.00 N ATOM 286 CA ILE A 249 -0.555 -1.471 3.375 1.00 15.00 C ATOM 287 C ILE A 249 0.581 -1.335 4.391 1.00 15.00 C ATOM 288 O ILE A 249 1.409 -2.237 4.536 1.00 15.00 O ATOM 289 CB ILE A 249 -1.350 -2.775 3.629 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.526 -4.009 3.235 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.656 -2.749 2.851 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.221 -5.324 3.515 1.00 15.00 C ATOM 0 H ILE A 249 0.238 -2.345 1.651 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.238 -0.630 3.495 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.569 -2.839 4.695 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.291 -3.953 2.172 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.422 -3.988 3.773 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.208 -3.670 3.036 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.254 -1.897 3.173 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.443 -2.661 1.786 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -0.576 -6.148 3.210 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.432 -5.404 4.581 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.156 -5.368 2.956 1.00 15.00 H new ATOM 304 N ASN A 250 0.624 -0.209 5.094 1.00 15.00 N ATOM 305 CA ASN A 250 1.719 0.059 6.022 1.00 15.00 C ATOM 306 C ASN A 250 1.372 -0.482 7.419 1.00 15.00 C ATOM 307 O ASN A 250 0.506 0.084 8.089 1.00 15.00 O ATOM 308 CB ASN A 250 1.989 1.568 6.110 1.00 15.00 C ATOM 309 CG ASN A 250 3.214 1.917 6.947 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.575 1.210 7.881 1.00 15.00 O ATOM 311 ND2 ASN A 250 3.859 3.027 6.621 1.00 15.00 N ATOM 0 H ASN A 250 -0.079 0.528 5.041 1.00 15.00 H new ATOM 0 HA ASN A 250 2.614 -0.442 5.652 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.121 1.965 5.104 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.115 2.062 6.535 1.00 15.00 H new ATOM 0 HD21 ASN A 250 4.681 3.314 7.153 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.534 3.594 5.838 1.00 15.00 H new ATOM 318 N HIS A 251 2.041 -1.566 7.865 1.00 15.00 N ATOM 319 CA HIS A 251 1.731 -2.193 9.143 1.00 15.00 C ATOM 320 C HIS A 251 2.394 -1.439 10.290 1.00 15.00 C ATOM 321 O HIS A 251 2.031 -1.610 11.452 1.00 15.00 O ATOM 322 CB HIS A 251 2.219 -3.647 9.161 1.00 15.00 C ATOM 323 CG HIS A 251 1.692 -4.497 8.042 1.00 15.00 C ATOM 324 ND1 HIS A 251 2.440 -4.822 6.927 1.00 15.00 N ATOM 325 CD2 HIS A 251 0.497 -5.111 7.879 1.00 15.00 C ATOM 326 CE1 HIS A 251 1.724 -5.593 6.132 1.00 15.00 C ATOM 327 NE2 HIS A 251 0.541 -5.787 6.685 1.00 15.00 N ATOM 0 H HIS A 251 2.798 -2.017 7.350 1.00 15.00 H new ATOM 0 HA HIS A 251 0.649 -2.167 9.270 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.308 -3.651 9.121 1.00 15.00 H new ATOM 0 HB3 HIS A 251 1.933 -4.101 10.110 1.00 15.00 H new ATOM 0 HD2 HIS A 251 -0.338 -5.076 8.563 1.00 15.00 H new ATOM 0 HE1 HIS A 251 2.051 -5.998 5.186 1.00 15.00 H new ATOM 0 HE2 HIS A 251 -0.215 -6.347 6.290 1.00 15.00 H new ATOM 336 N LYS A 252 3.384 -0.624 9.952 1.00 15.00 N ATOM 337 CA LYS A 252 4.172 0.080 10.954 1.00 15.00 C ATOM 338 C LYS A 252 3.465 1.351 11.410 1.00 15.00 C ATOM 339 O LYS A 252 3.534 1.728 12.581 1.00 15.00 O ATOM 340 CB LYS A 252 5.555 0.427 10.389 1.00 15.00 C ATOM 341 CG LYS A 252 6.277 -0.758 9.764 1.00 15.00 C ATOM 342 CD LYS A 252 6.752 -1.757 10.806 1.00 15.00 C ATOM 343 CE LYS A 252 7.932 -1.215 11.595 1.00 15.00 C ATOM 344 NZ LYS A 252 8.467 -2.217 12.553 1.00 15.00 N1+ ATOM 0 H LYS A 252 3.661 -0.434 8.989 1.00 15.00 H new ATOM 0 HA LYS A 252 4.290 -0.577 11.816 1.00 15.00 H new ATOM 0 HB2 LYS A 252 5.445 1.210 9.639 1.00 15.00 H new ATOM 0 HB3 LYS A 252 6.172 0.836 11.189 1.00 15.00 H new ATOM 0 HG2 LYS A 252 5.610 -1.258 9.062 1.00 15.00 H new ATOM 0 HG3 LYS A 252 7.132 -0.399 9.191 1.00 15.00 H new ATOM 0 HD2 LYS A 252 5.934 -1.992 11.487 1.00 15.00 H new ATOM 0 HD3 LYS A 252 7.036 -2.688 10.316 1.00 15.00 H new ATOM 0 HE2 LYS A 252 8.721 -0.914 10.906 1.00 15.00 H new ATOM 0 HE3 LYS A 252 7.625 -0.321 12.138 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 9.271 -1.808 13.071 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 7.722 -2.486 13.227 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 8.784 -3.060 12.033 1.00 15.00 H new ATOM 358 N ASN A 253 2.807 2.024 10.478 1.00 15.00 N ATOM 359 CA ASN A 253 2.121 3.272 10.789 1.00 15.00 C ATOM 360 C ASN A 253 0.614 3.143 10.609 1.00 15.00 C ATOM 361 O ASN A 253 -0.124 4.088 10.888 1.00 15.00 O ATOM 362 CB ASN A 253 2.648 4.417 9.917 1.00 15.00 C ATOM 363 CG ASN A 253 4.091 4.769 10.212 1.00 15.00 C ATOM 364 OD1 ASN A 253 5.011 4.253 9.580 1.00 15.00 O ATOM 365 ND2 ASN A 253 4.299 5.651 11.177 1.00 15.00 N ATOM 0 H ASN A 253 2.733 1.730 9.504 1.00 15.00 H new ATOM 0 HA ASN A 253 2.324 3.497 11.836 1.00 15.00 H new ATOM 0 HB2 ASN A 253 2.555 4.139 8.867 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.026 5.299 10.070 1.00 15.00 H new ATOM 0 HD21 ASN A 253 5.251 5.926 11.420 1.00 15.00 H new ATOM 0 HD22 ASN A 253 3.508 6.056 11.677 1.00 15.00 H new ATOM 372 N LYS A 254 0.162 1.978 10.137 1.00 15.00 N ATOM 373 CA LYS A 254 -1.266 1.727 9.917 1.00 15.00 C ATOM 374 C LYS A 254 -1.804 2.689 8.848 1.00 15.00 C ATOM 375 O LYS A 254 -2.973 3.079 8.856 1.00 15.00 O ATOM 376 CB LYS A 254 -2.029 1.879 11.244 1.00 15.00 C ATOM 377 CG LYS A 254 -3.465 1.372 11.209 1.00 15.00 C ATOM 378 CD LYS A 254 -4.117 1.443 12.579 1.00 15.00 C ATOM 379 CE LYS A 254 -3.385 0.575 13.590 1.00 15.00 C ATOM 380 NZ LYS A 254 -3.395 -0.862 13.204 1.00 15.00 N1+ ATOM 0 H LYS A 254 0.766 1.191 9.899 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.411 0.708 9.557 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.487 1.344 12.023 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -2.036 2.932 11.526 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -4.043 1.964 10.499 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.479 0.342 10.852 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -4.127 2.477 12.925 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -5.156 1.121 12.506 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -2.355 0.918 13.683 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -3.849 0.690 14.570 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -3.070 -1.439 14.006 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -4.361 -1.145 12.943 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -2.760 -1.008 12.393 1.00 15.00 H new ATOM 394 N THR A 255 -0.954 3.006 7.885 1.00 15.00 N ATOM 395 CA THR A 255 -1.259 4.034 6.896 1.00 15.00 C ATOM 396 C THR A 255 -1.347 3.453 5.484 1.00 15.00 C ATOM 397 O THR A 255 -0.704 2.447 5.183 1.00 15.00 O ATOM 398 CB THR A 255 -0.211 5.163 6.924 1.00 15.00 C ATOM 399 OG1 THR A 255 1.111 4.611 6.929 1.00 15.00 O ATOM 400 CG2 THR A 255 -0.397 6.052 8.144 1.00 15.00 C ATOM 0 H THR A 255 -0.042 2.565 7.765 1.00 15.00 H new ATOM 0 HA THR A 255 -2.233 4.446 7.162 1.00 15.00 H new ATOM 0 HB THR A 255 -0.348 5.770 6.029 1.00 15.00 H new ATOM 0 HG1 THR A 255 1.769 5.337 6.945 1.00 15.00 H new ATOM 0 HG21 THR A 255 0.356 6.840 8.138 1.00 15.00 H new ATOM 0 HG22 THR A 255 -1.391 6.499 8.120 1.00 15.00 H new ATOM 0 HG23 THR A 255 -0.290 5.455 9.049 1.00 15.00 H new ATOM 408 N THR A 256 -2.163 4.058 4.627 1.00 15.00 N ATOM 409 CA THR A 256 -2.307 3.575 3.263 1.00 15.00 C ATOM 410 C THR A 256 -1.680 4.551 2.268 1.00 15.00 C ATOM 411 O THR A 256 -1.880 5.764 2.360 1.00 15.00 O ATOM 412 CB THR A 256 -3.789 3.370 2.905 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.526 3.025 4.086 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.940 2.268 1.869 1.00 15.00 C ATOM 0 H THR A 256 -2.729 4.876 4.852 1.00 15.00 H new ATOM 0 HA THR A 256 -1.788 2.618 3.201 1.00 15.00 H new ATOM 0 HB THR A 256 -4.179 4.298 2.487 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.470 2.896 3.857 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.995 2.137 1.628 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.393 2.540 0.966 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.541 1.336 2.269 1.00 15.00 H new ATOM 422 N SER A 257 -0.913 4.013 1.331 1.00 15.00 N ATOM 423 CA SER A 257 -0.285 4.808 0.282 1.00 15.00 C ATOM 424 C SER A 257 -0.361 4.042 -1.031 1.00 15.00 C ATOM 425 O SER A 257 -0.300 2.824 -1.026 1.00 15.00 O ATOM 426 CB SER A 257 1.175 5.098 0.648 1.00 15.00 C ATOM 427 OG SER A 257 1.828 5.845 -0.366 1.00 15.00 O ATOM 0 H SER A 257 -0.708 3.015 1.275 1.00 15.00 H new ATOM 0 HA SER A 257 -0.807 5.759 0.176 1.00 15.00 H new ATOM 0 HB2 SER A 257 1.213 5.648 1.588 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.705 4.159 0.807 1.00 15.00 H new ATOM 0 HG SER A 257 2.756 6.015 -0.101 1.00 15.00 H new ATOM 433 N TRP A 258 -0.483 4.744 -2.147 1.00 15.00 N ATOM 434 CA TRP A 258 -0.613 4.087 -3.445 1.00 15.00 C ATOM 435 C TRP A 258 0.688 3.412 -3.888 1.00 15.00 C ATOM 436 O TRP A 258 0.797 2.187 -3.897 1.00 15.00 O ATOM 437 CB TRP A 258 -1.047 5.091 -4.515 1.00 15.00 C ATOM 438 CG TRP A 258 -2.506 5.429 -4.490 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.064 6.646 -4.225 1.00 15.00 C ATOM 440 CD2 TRP A 258 -3.595 4.536 -4.754 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.433 6.566 -4.317 1.00 15.00 N ATOM 442 CE2 TRP A 258 -4.782 5.280 -4.640 1.00 15.00 C ATOM 443 CE3 TRP A 258 -3.678 3.179 -5.080 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.037 4.710 -4.842 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -4.924 2.617 -5.277 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.088 3.382 -5.161 1.00 15.00 C ATOM 0 H TRP A 258 -0.495 5.763 -2.184 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.373 3.315 -3.329 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -0.472 6.008 -4.390 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -0.796 4.689 -5.497 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -2.511 7.541 -3.979 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.083 7.338 -4.169 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -2.784 2.581 -5.176 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -6.939 5.297 -4.750 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.000 1.569 -5.525 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.047 2.914 -5.327 1.00 15.00 H new ATOM 457 N LEU A 259 1.678 4.224 -4.225 1.00 15.00 N ATOM 458 CA LEU A 259 2.886 3.747 -4.880 1.00 15.00 C ATOM 459 C LEU A 259 4.132 3.977 -4.048 1.00 15.00 C ATOM 460 O LEU A 259 4.132 4.781 -3.114 1.00 15.00 O ATOM 461 CB LEU A 259 3.040 4.361 -6.267 1.00 15.00 C ATOM 462 CG LEU A 259 2.322 3.590 -7.373 1.00 15.00 C ATOM 463 CD1 LEU A 259 2.574 4.234 -8.726 1.00 15.00 C ATOM 464 CD2 LEU A 259 2.772 2.131 -7.374 1.00 15.00 C ATOM 0 H LEU A 259 1.667 5.229 -4.053 1.00 15.00 H new ATOM 0 HA LEU A 259 2.773 2.668 -4.989 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.660 5.382 -6.245 1.00 15.00 H new ATOM 0 HB3 LEU A 259 4.101 4.421 -6.510 1.00 15.00 H new ATOM 0 HG LEU A 259 1.250 3.621 -7.181 1.00 15.00 H new ATOM 0 HD11 LEU A 259 2.054 3.670 -9.500 1.00 15.00 H new ATOM 0 HD12 LEU A 259 2.205 5.260 -8.715 1.00 15.00 H new ATOM 0 HD13 LEU A 259 3.644 4.235 -8.935 1.00 15.00 H new ATOM 0 HD21 LEU A 259 2.254 1.591 -8.166 1.00 15.00 H new ATOM 0 HD22 LEU A 259 3.847 2.082 -7.545 1.00 15.00 H new ATOM 0 HD23 LEU A 259 2.537 1.677 -6.411 1.00 15.00 H new ATOM 476 N ASP A 260 5.178 3.230 -4.392 1.00 15.00 N ATOM 477 CA ASP A 260 6.430 3.233 -3.648 1.00 15.00 C ATOM 478 C ASP A 260 7.050 4.628 -3.607 1.00 15.00 C ATOM 479 O ASP A 260 7.369 5.224 -4.637 1.00 15.00 O ATOM 480 CB ASP A 260 7.422 2.253 -4.294 1.00 15.00 C ATOM 481 CG ASP A 260 8.823 2.372 -3.715 1.00 15.00 C ATOM 482 OD1 ASP A 260 8.944 2.599 -2.492 1.00 15.00 O1- ATOM 483 OD2 ASP A 260 9.805 2.251 -4.482 1.00 15.00 O ATOM 0 H ASP A 260 5.179 2.604 -5.198 1.00 15.00 H new ATOM 0 HA ASP A 260 6.213 2.924 -2.626 1.00 15.00 H new ATOM 0 HB2 ASP A 260 7.061 1.234 -4.156 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.460 2.436 -5.368 1.00 15.00 H new ATOM 488 N PRO A 261 7.184 5.165 -2.390 1.00 15.00 N ATOM 489 CA PRO A 261 7.793 6.461 -2.144 1.00 15.00 C ATOM 490 C PRO A 261 9.318 6.406 -2.150 1.00 15.00 C ATOM 491 O PRO A 261 9.974 7.438 -2.106 1.00 15.00 O ATOM 492 CB PRO A 261 7.271 6.852 -0.769 1.00 15.00 C ATOM 493 CG PRO A 261 6.948 5.573 -0.080 1.00 15.00 C ATOM 494 CD PRO A 261 6.720 4.531 -1.142 1.00 15.00 C ATOM 0 HA PRO A 261 7.539 7.178 -2.925 1.00 15.00 H new ATOM 0 HB2 PRO A 261 8.019 7.418 -0.213 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.388 7.486 -0.851 1.00 15.00 H new ATOM 0 HG2 PRO A 261 7.764 5.276 0.579 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.060 5.686 0.542 1.00 15.00 H new ATOM 0 HD2 PRO A 261 7.278 3.619 -0.929 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.668 4.253 -1.206 1.00 15.00 H new ATOM 502 N ARG A 262 9.875 5.196 -2.172 1.00 15.00 N ATOM 503 CA ARG A 262 11.325 5.006 -2.170 1.00 15.00 C ATOM 504 C ARG A 262 11.966 5.612 -3.429 1.00 15.00 C ATOM 505 O ARG A 262 13.185 5.695 -3.540 1.00 15.00 O ATOM 506 CB ARG A 262 11.671 3.514 -2.013 1.00 15.00 C ATOM 507 CG ARG A 262 13.153 3.181 -2.147 1.00 15.00 C ATOM 508 CD ARG A 262 13.948 3.583 -0.909 1.00 15.00 C ATOM 509 NE ARG A 262 13.812 5.003 -0.581 1.00 15.00 N ATOM 510 CZ ARG A 262 14.229 5.544 0.560 1.00 15.00 C ATOM 511 NH1 ARG A 262 14.887 4.808 1.447 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 13.993 6.825 0.814 1.00 15.00 N ATOM 0 H ARG A 262 9.340 4.328 -2.192 1.00 15.00 H new ATOM 0 HA ARG A 262 11.742 5.536 -1.314 1.00 15.00 H new ATOM 0 HB2 ARG A 262 11.325 3.177 -1.036 1.00 15.00 H new ATOM 0 HB3 ARG A 262 11.117 2.947 -2.761 1.00 15.00 H new ATOM 0 HG2 ARG A 262 13.269 2.111 -2.320 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.561 3.691 -3.020 1.00 15.00 H new ATOM 0 HD2 ARG A 262 13.615 2.986 -0.060 1.00 15.00 H new ATOM 0 HD3 ARG A 262 15.001 3.351 -1.069 1.00 15.00 H new ATOM 0 HE ARG A 262 13.371 5.614 -1.269 1.00 15.00 H new ATOM 0 HH11 ARG A 262 15.074 3.824 1.255 1.00 15.00 H new ATOM 0 HH12 ARG A 262 15.205 5.226 2.321 1.00 15.00 H new ATOM 0 HH21 ARG A 262 13.491 7.396 0.134 1.00 15.00 H new ATOM 0 HH22 ARG A 262 14.313 7.239 1.690 1.00 15.00 H new ATOM 526 N LEU A 263 11.132 6.012 -4.382 1.00 15.00 N ATOM 527 CA LEU A 263 11.575 6.777 -5.551 1.00 15.00 C ATOM 528 C LEU A 263 12.054 8.187 -5.159 1.00 15.00 C ATOM 529 O LEU A 263 12.594 8.914 -5.990 1.00 15.00 O ATOM 530 CB LEU A 263 10.450 6.894 -6.589 1.00 15.00 C ATOM 531 CG LEU A 263 10.281 5.702 -7.540 1.00 15.00 C ATOM 532 CD1 LEU A 263 11.574 5.439 -8.294 1.00 15.00 C ATOM 533 CD2 LEU A 263 9.833 4.458 -6.790 1.00 15.00 C ATOM 0 H LEU A 263 10.131 5.818 -4.370 1.00 15.00 H new ATOM 0 HA LEU A 263 12.413 6.233 -5.986 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.509 7.046 -6.060 1.00 15.00 H new ATOM 0 HB3 LEU A 263 10.627 7.788 -7.187 1.00 15.00 H new ATOM 0 HG LEU A 263 9.503 5.953 -8.261 1.00 15.00 H new ATOM 0 HD11 LEU A 263 11.438 4.590 -8.965 1.00 15.00 H new ATOM 0 HD12 LEU A 263 11.842 6.321 -8.875 1.00 15.00 H new ATOM 0 HD13 LEU A 263 12.370 5.216 -7.584 1.00 15.00 H new ATOM 0 HD21 LEU A 263 9.722 3.631 -7.491 1.00 15.00 H new ATOM 0 HD22 LEU A 263 10.578 4.199 -6.038 1.00 15.00 H new ATOM 0 HD23 LEU A 263 8.877 4.651 -6.303 1.00 15.00 H new ATOM 545 N ASP A 264 11.814 8.572 -3.903 1.00 15.00 N ATOM 546 CA ASP A 264 12.055 9.945 -3.428 1.00 15.00 C ATOM 547 C ASP A 264 13.508 10.466 -3.581 1.00 15.00 C ATOM 548 O ASP A 264 13.689 11.676 -3.699 1.00 15.00 O ATOM 549 CB ASP A 264 11.583 10.117 -1.971 1.00 15.00 C ATOM 550 CG ASP A 264 12.489 9.451 -0.950 1.00 15.00 C ATOM 551 OD1 ASP A 264 12.509 8.206 -0.874 1.00 15.00 O1- ATOM 552 OD2 ASP A 264 13.190 10.178 -0.214 1.00 15.00 O ATOM 0 H ASP A 264 11.448 7.946 -3.185 1.00 15.00 H new ATOM 0 HA ASP A 264 11.459 10.564 -4.098 1.00 15.00 H new ATOM 0 HB2 ASP A 264 11.516 11.181 -1.744 1.00 15.00 H new ATOM 0 HB3 ASP A 264 10.578 9.706 -1.874 1.00 15.00 H new ATOM 557 N PRO A 265 14.568 9.619 -3.520 1.00 15.00 N ATOM 558 CA PRO A 265 15.940 10.068 -3.803 1.00 15.00 C ATOM 559 C PRO A 265 16.114 10.508 -5.255 1.00 15.00 C ATOM 560 O PRO A 265 16.173 11.725 -5.506 1.00 15.00 O ATOM 561 CB PRO A 265 16.802 8.833 -3.512 1.00 15.00 C ATOM 562 CG PRO A 265 15.865 7.684 -3.610 1.00 15.00 C ATOM 563 CD PRO A 265 14.542 8.206 -3.134 1.00 15.00 C ATOM 564 OXT PRO A 265 16.173 9.632 -6.144 1.00 15.00 O ATOM 0 HA PRO A 265 16.211 10.936 -3.202 1.00 15.00 H new ATOM 0 HB2 PRO A 265 17.617 8.741 -4.230 1.00 15.00 H new ATOM 0 HB3 PRO A 265 17.255 8.891 -2.522 1.00 15.00 H new ATOM 0 HG2 PRO A 265 15.797 7.319 -4.635 1.00 15.00 H new ATOM 0 HG3 PRO A 265 16.202 6.849 -2.996 1.00 15.00 H new ATOM 0 HD2 PRO A 265 13.711 7.678 -3.602 1.00 15.00 H new ATOM 0 HD3 PRO A 265 14.429 8.087 -2.056 1.00 15.00 H new TER 572 PRO A 265 ATOM 573 N SER B 206 -7.087 10.845 -5.116 1.00 15.00 N ATOM 574 CA SER B 206 -7.862 9.605 -4.928 1.00 15.00 C ATOM 575 C SER B 206 -7.415 8.888 -3.658 1.00 15.00 C ATOM 576 O SER B 206 -6.245 8.523 -3.517 1.00 15.00 O ATOM 577 CB SER B 206 -7.689 8.703 -6.150 1.00 15.00 C ATOM 578 OG SER B 206 -6.327 8.623 -6.539 1.00 15.00 O ATOM 0 HA SER B 206 -8.918 9.853 -4.821 1.00 15.00 H new ATOM 0 HB2 SER B 206 -8.065 7.705 -5.925 1.00 15.00 H new ATOM 0 HB3 SER B 206 -8.284 9.089 -6.977 1.00 15.00 H new ATOM 0 HG SER B 206 -5.839 9.393 -6.181 1.00 15.00 H new ATOM 586 N PRO B 207 -8.340 8.693 -2.708 1.00 15.00 N ATOM 587 CA PRO B 207 -8.035 8.032 -1.438 1.00 15.00 C ATOM 588 C PRO B 207 -7.827 6.526 -1.600 1.00 15.00 C ATOM 589 O PRO B 207 -8.660 5.835 -2.188 1.00 15.00 O ATOM 590 CB PRO B 207 -9.275 8.318 -0.585 1.00 15.00 C ATOM 591 CG PRO B 207 -10.379 8.501 -1.568 1.00 15.00 C ATOM 592 CD PRO B 207 -9.756 9.107 -2.795 1.00 15.00 C ATOM 0 HA PRO B 207 -7.106 8.397 -0.999 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.485 7.494 0.097 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -9.138 9.210 0.026 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -10.852 7.548 -1.803 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -11.155 9.151 -1.164 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -10.226 8.738 -3.707 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -9.857 10.192 -2.801 1.00 15.00 H new ATOM 600 N PRO B 208 -6.702 6.003 -1.094 1.00 15.00 N ATOM 601 CA PRO B 208 -6.408 4.570 -1.134 1.00 15.00 C ATOM 602 C PRO B 208 -7.315 3.787 -0.188 1.00 15.00 C ATOM 603 O PRO B 208 -7.612 4.255 0.914 1.00 15.00 O ATOM 604 CB PRO B 208 -4.944 4.480 -0.668 1.00 15.00 C ATOM 605 CG PRO B 208 -4.430 5.881 -0.693 1.00 15.00 C ATOM 606 CD PRO B 208 -5.621 6.756 -0.444 1.00 15.00 C ATOM 0 HA PRO B 208 -6.571 4.145 -2.124 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.877 4.055 0.334 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.361 3.836 -1.327 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.667 6.032 0.071 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -3.969 6.112 -1.653 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.807 6.897 0.621 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.496 7.747 -0.880 1.00 15.00 H new ATOM 614 N PRO B 209 -7.760 2.587 -0.608 1.00 15.00 N ATOM 615 CA PRO B 209 -8.605 1.713 0.211 1.00 15.00 C ATOM 616 C PRO B 209 -8.030 1.513 1.611 1.00 15.00 C ATOM 617 O PRO B 209 -6.857 1.173 1.757 1.00 15.00 O ATOM 618 CB PRO B 209 -8.619 0.380 -0.559 1.00 15.00 C ATOM 619 CG PRO B 209 -7.586 0.519 -1.628 1.00 15.00 C ATOM 620 CD PRO B 209 -7.478 1.987 -1.914 1.00 15.00 C ATOM 0 HA PRO B 209 -9.599 2.135 0.360 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.389 -0.456 0.102 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.602 0.186 -0.988 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.629 0.115 -1.300 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.875 -0.032 -2.523 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.487 2.257 -2.279 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.195 2.307 -2.671 1.00 15.00 H new ATOM 628 N PRO B 210 -8.861 1.720 2.647 1.00 15.00 N ATOM 629 CA PRO B 210 -8.430 1.682 4.050 1.00 15.00 C ATOM 630 C PRO B 210 -7.599 0.452 4.403 1.00 15.00 C ATOM 631 O PRO B 210 -7.996 -0.682 4.132 1.00 15.00 O ATOM 632 CB PRO B 210 -9.750 1.670 4.819 1.00 15.00 C ATOM 633 CG PRO B 210 -10.709 2.369 3.924 1.00 15.00 C ATOM 634 CD PRO B 210 -10.303 2.004 2.524 1.00 15.00 C ATOM 0 HA PRO B 210 -7.777 2.522 4.285 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -10.076 0.652 5.032 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -9.656 2.182 5.777 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -11.733 2.057 4.128 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -10.669 3.448 4.074 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.853 1.137 2.160 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.494 2.819 1.825 1.00 15.00 H new ATOM 642 N TYR B 211 -6.461 0.700 5.044 1.00 15.00 N ATOM 643 CA TYR B 211 -5.526 -0.349 5.453 1.00 15.00 C ATOM 644 C TYR B 211 -6.161 -1.338 6.443 1.00 15.00 C ATOM 645 O TYR B 211 -5.610 -2.407 6.711 1.00 15.00 O ATOM 646 CB TYR B 211 -4.268 0.308 6.051 1.00 15.00 C ATOM 647 CG TYR B 211 -3.443 -0.587 6.947 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.620 -1.577 6.425 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.499 -0.441 8.322 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.880 -2.395 7.255 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.762 -1.251 9.157 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.956 -2.227 8.622 1.00 15.00 C ATOM 653 OH TYR B 211 -1.228 -3.040 9.456 1.00 15.00 O ATOM 0 H TYR B 211 -6.157 1.640 5.297 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.251 -0.932 4.574 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.637 0.660 5.234 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.571 1.186 6.621 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.558 -1.709 5.355 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -4.133 0.323 8.748 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -1.245 -3.162 6.836 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.817 -1.120 10.228 1.00 15.00 H new ATOM 0 HH TYR B 211 -1.396 -2.787 10.388 1.00 15.00 H new ATOM 663 N SER B 212 -7.329 -0.990 6.967 1.00 15.00 N ATOM 664 CA SER B 212 -8.004 -1.824 7.949 1.00 15.00 C ATOM 665 C SER B 212 -8.316 -3.212 7.382 1.00 15.00 C ATOM 666 O SER B 212 -8.086 -4.227 8.046 1.00 15.00 O ATOM 667 CB SER B 212 -9.288 -1.135 8.409 1.00 15.00 C ATOM 668 OG SER B 212 -9.020 0.196 8.818 1.00 15.00 O ATOM 0 H SER B 212 -7.828 -0.134 6.727 1.00 15.00 H new ATOM 0 HA SER B 212 -7.339 -1.959 8.802 1.00 15.00 H new ATOM 0 HB2 SER B 212 -10.017 -1.133 7.598 1.00 15.00 H new ATOM 0 HB3 SER B 212 -9.731 -1.693 9.234 1.00 15.00 H new ATOM 0 HG SER B 212 -9.853 0.623 9.108 1.00 15.00 H new ATOM 674 N ARG B 213 -8.855 -3.254 6.166 1.00 15.00 N ATOM 675 CA ARG B 213 -9.135 -4.519 5.505 1.00 15.00 C ATOM 676 C ARG B 213 -9.034 -4.367 3.991 1.00 15.00 C ATOM 677 O ARG B 213 -9.046 -3.256 3.468 1.00 15.00 O ATOM 678 CB ARG B 213 -10.503 -5.072 5.882 1.00 15.00 C ATOM 679 CG ARG B 213 -10.577 -6.571 5.660 1.00 15.00 C ATOM 680 CD ARG B 213 -10.011 -7.338 6.841 1.00 15.00 C ATOM 681 NE ARG B 213 -10.727 -7.060 8.085 1.00 15.00 N ATOM 682 CZ ARG B 213 -10.447 -7.659 9.242 1.00 15.00 C ATOM 683 NH1 ARG B 213 -9.535 -8.622 9.290 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -11.102 -7.322 10.344 1.00 15.00 N ATOM 0 H ARG B 213 -9.105 -2.428 5.623 1.00 15.00 H new ATOM 0 HA ARG B 213 -8.384 -5.231 5.847 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.712 -4.847 6.928 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -11.273 -4.577 5.290 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -11.614 -6.865 5.498 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -10.026 -6.834 4.757 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -10.056 -8.407 6.631 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -8.959 -7.081 6.966 1.00 15.00 H new ATOM 0 HE ARG B 213 -11.480 -6.372 8.066 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -9.047 -8.905 8.440 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -9.322 -9.079 10.177 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -11.823 -6.602 10.308 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -10.885 -7.783 11.228 1.00 15.00 H new ATOM 698 N TYR B 214 -8.970 -5.492 3.290 1.00 15.00 N ATOM 699 CA TYR B 214 -8.703 -5.490 1.861 1.00 15.00 C ATOM 700 C TYR B 214 -10.009 -5.403 1.089 1.00 15.00 C ATOM 701 O TYR B 214 -10.962 -6.127 1.375 1.00 15.00 O ATOM 702 CB TYR B 214 -7.953 -6.766 1.436 1.00 15.00 C ATOM 703 CG TYR B 214 -6.777 -7.145 2.316 1.00 15.00 C ATOM 704 CD1 TYR B 214 -6.349 -6.316 3.339 1.00 15.00 C ATOM 705 CD2 TYR B 214 -6.115 -8.350 2.134 1.00 15.00 C ATOM 706 CE1 TYR B 214 -5.308 -6.666 4.157 1.00 15.00 C ATOM 707 CE2 TYR B 214 -5.058 -8.710 2.947 1.00 15.00 C ATOM 708 CZ TYR B 214 -4.657 -7.865 3.960 1.00 15.00 C ATOM 709 OH TYR B 214 -3.614 -8.224 4.784 1.00 15.00 O ATOM 0 H TYR B 214 -9.100 -6.420 3.692 1.00 15.00 H new ATOM 0 HA TYR B 214 -8.080 -4.624 1.638 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -8.659 -7.596 1.423 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -7.595 -6.635 0.415 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -6.848 -5.371 3.496 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -6.431 -9.017 1.345 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.998 -6.005 4.953 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -4.548 -9.649 2.790 1.00 15.00 H new ATOM 0 HH TYR B 214 -3.266 -9.098 4.510 1.00 15.00 H new ATOM 719 N PRO B 215 -10.051 -4.523 0.084 1.00 15.00 N ATOM 720 CA PRO B 215 -11.215 -4.354 -0.802 1.00 15.00 C ATOM 721 C PRO B 215 -11.466 -5.572 -1.700 1.00 15.00 C ATOM 722 O PRO B 215 -12.233 -5.498 -2.658 1.00 15.00 O ATOM 723 CB PRO B 215 -10.830 -3.135 -1.652 1.00 15.00 C ATOM 724 CG PRO B 215 -9.342 -3.099 -1.614 1.00 15.00 C ATOM 725 CD PRO B 215 -8.964 -3.589 -0.252 1.00 15.00 C ATOM 0 HA PRO B 215 -12.139 -4.233 -0.236 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -11.197 -3.233 -2.674 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.258 -2.219 -1.246 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.914 -3.732 -2.391 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -8.970 -2.089 -1.785 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.994 -4.086 -0.258 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.899 -2.772 0.466 1.00 15.00 H new ATOM 733 N MET B 216 -10.822 -6.689 -1.384 1.00 15.00 N ATOM 734 CA MET B 216 -11.002 -7.919 -2.144 1.00 15.00 C ATOM 735 C MET B 216 -11.930 -8.877 -1.396 1.00 15.00 C ATOM 736 O MET B 216 -12.454 -9.834 -1.970 1.00 15.00 O ATOM 737 CB MET B 216 -9.647 -8.591 -2.400 1.00 15.00 C ATOM 738 CG MET B 216 -9.721 -9.817 -3.303 1.00 15.00 C ATOM 739 SD MET B 216 -10.228 -9.420 -4.989 1.00 15.00 S ATOM 740 CE MET B 216 -8.863 -8.386 -5.515 1.00 15.00 C ATOM 0 H MET B 216 -10.169 -6.768 -0.605 1.00 15.00 H new ATOM 0 HA MET B 216 -11.456 -7.669 -3.103 1.00 15.00 H new ATOM 0 HB2 MET B 216 -8.971 -7.863 -2.849 1.00 15.00 H new ATOM 0 HB3 MET B 216 -9.212 -8.883 -1.444 1.00 15.00 H new ATOM 0 HG2 MET B 216 -8.746 -10.303 -3.328 1.00 15.00 H new ATOM 0 HG3 MET B 216 -10.424 -10.533 -2.877 1.00 15.00 H new ATOM 0 HE1 MET B 216 -8.832 -8.350 -6.604 1.00 15.00 H new ATOM 0 HE2 MET B 216 -8.998 -7.378 -5.122 1.00 15.00 H new ATOM 0 HE3 MET B 216 -7.927 -8.800 -5.139 1.00 15.00 H new ATOM 750 N ASP B 217 -12.125 -8.620 -0.108 1.00 15.00 N ATOM 751 CA ASP B 217 -12.979 -9.465 0.715 1.00 15.00 C ATOM 752 C ASP B 217 -14.394 -8.919 0.736 1.00 15.00 C ATOM 753 O ASP B 217 -14.649 -7.959 1.492 1.00 15.00 O ATOM 754 CB ASP B 217 -12.445 -9.571 2.148 1.00 15.00 C ATOM 755 CG ASP B 217 -11.153 -10.357 2.242 1.00 15.00 C ATOM 756 OD1 ASP B 217 -11.194 -11.602 2.115 1.00 15.00 O1- ATOM 757 OD2 ASP B 217 -10.088 -9.739 2.460 1.00 15.00 O ATOM 758 OXT ASP B 217 -15.249 -9.453 -0.001 1.00 15.00 O ATOM 0 H ASP B 217 -11.704 -7.834 0.388 1.00 15.00 H new ATOM 0 HA ASP B 217 -12.981 -10.463 0.276 1.00 15.00 H new ATOM 0 HB2 ASP B 217 -12.284 -8.569 2.545 1.00 15.00 H new ATOM 0 HB3 ASP B 217 -13.199 -10.045 2.777 1.00 15.00 H new TER 763 ASP B 217