USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 380 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 42 THR OG1 : rot 180:sc= -0.748 USER MOD Set 1.2: A 45 GLN : amide:sc= -0.958 K(o=-1.7,f=-5.6!) USER MOD Single : A 13 THR OG1 : rot 170:sc= -0.667 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0.843 (180deg=0.725) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00236 USER MOD Single : A 33 LYS NZ :NH3+ -111:sc= 0.00465 (180deg=-1.96!) USER MOD Single : A 35 SER OG : rot -52:sc= 0.385 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 169:sc= -0.193 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 136 N TRP A 12 -3.892 0.137 -3.669 1.00 0.00 N ATOM 137 CA TRP A 12 -3.296 -0.838 -2.763 1.00 0.00 C ATOM 138 C TRP A 12 -3.210 -0.283 -1.346 1.00 0.00 C ATOM 139 O TRP A 12 -3.147 0.931 -1.146 1.00 0.00 O ATOM 140 CB TRP A 12 -1.903 -1.235 -3.254 1.00 0.00 C ATOM 141 CG TRP A 12 -1.925 -2.302 -4.307 1.00 0.00 C ATOM 142 CD1 TRP A 12 -2.614 -2.275 -5.486 1.00 0.00 C ATOM 143 CD2 TRP A 12 -1.229 -3.552 -4.274 1.00 0.00 C ATOM 144 NE1 TRP A 12 -2.389 -3.434 -6.188 1.00 0.00 N ATOM 145 CE2 TRP A 12 -1.542 -4.234 -5.467 1.00 0.00 C ATOM 146 CE3 TRP A 12 -0.371 -4.162 -3.355 1.00 0.00 C ATOM 147 CZ2 TRP A 12 -1.027 -5.494 -5.761 1.00 0.00 C ATOM 148 CZ3 TRP A 12 0.139 -5.412 -3.649 1.00 0.00 C ATOM 149 CH2 TRP A 12 -0.189 -6.067 -4.843 1.00 0.00 C ATOM 0 HA TRP A 12 -3.934 -1.721 -2.749 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -1.401 -0.353 -3.651 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -1.313 -1.583 -2.406 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.243 -1.462 -5.817 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -2.788 -3.662 -7.099 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -0.111 -3.665 -2.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.280 -6.001 -6.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 0.803 -5.893 -2.945 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.227 -7.043 -5.043 1.00 0.00 H new ATOM 160 N THR A 13 -3.207 -1.178 -0.363 1.00 0.00 N ATOM 161 CA THR A 13 -3.130 -0.777 1.036 1.00 0.00 C ATOM 162 C THR A 13 -1.761 -1.099 1.625 1.00 0.00 C ATOM 163 O THR A 13 -1.209 -2.173 1.386 1.00 0.00 O ATOM 164 CB THR A 13 -4.216 -1.471 1.880 1.00 0.00 C ATOM 165 OG1 THR A 13 -4.101 -2.893 1.752 1.00 0.00 O ATOM 166 CG2 THR A 13 -5.604 -1.028 1.445 1.00 0.00 C ATOM 0 H THR A 13 -3.257 -2.186 -0.510 1.00 0.00 H new ATOM 0 HA THR A 13 -3.291 0.301 1.066 1.00 0.00 H new ATOM 0 HB THR A 13 -4.072 -1.188 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.680 -3.329 2.412 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.354 -1.531 2.055 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.698 0.051 1.571 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.756 -1.286 0.397 1.00 0.00 H new ATOM 174 N ILE A 14 -1.220 -0.163 2.397 1.00 0.00 N ATOM 175 CA ILE A 14 0.084 -0.349 3.022 1.00 0.00 C ATOM 176 C ILE A 14 0.305 -1.807 3.409 1.00 0.00 C ATOM 177 O ILE A 14 1.348 -2.387 3.109 1.00 0.00 O ATOM 178 CB ILE A 14 0.238 0.533 4.275 1.00 0.00 C ATOM 179 CG1 ILE A 14 0.121 2.012 3.903 1.00 0.00 C ATOM 180 CG2 ILE A 14 1.570 0.256 4.956 1.00 0.00 C ATOM 181 CD1 ILE A 14 1.080 2.439 2.814 1.00 0.00 C ATOM 0 H ILE A 14 -1.664 0.731 2.605 1.00 0.00 H new ATOM 0 HA ILE A 14 0.832 -0.054 2.286 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.563 0.290 4.973 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.899 2.217 3.578 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.300 2.617 4.792 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.665 0.887 5.840 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.617 -0.792 5.251 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.384 0.475 4.265 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.941 3.499 2.602 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.105 2.266 3.143 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.886 1.860 1.911 1.00 0.00 H new ATOM 193 N GLU A 15 -0.685 -2.393 4.074 1.00 0.00 N ATOM 194 CA GLU A 15 -0.598 -3.785 4.501 1.00 0.00 C ATOM 195 C GLU A 15 -0.133 -4.678 3.354 1.00 0.00 C ATOM 196 O GLU A 15 0.816 -5.448 3.499 1.00 0.00 O ATOM 197 CB GLU A 15 -1.953 -4.268 5.021 1.00 0.00 C ATOM 198 CG GLU A 15 -1.861 -5.489 5.920 1.00 0.00 C ATOM 199 CD GLU A 15 -1.558 -5.131 7.362 1.00 0.00 C ATOM 200 OE1 GLU A 15 -0.570 -4.406 7.599 1.00 0.00 O ATOM 201 OE2 GLU A 15 -2.311 -5.575 8.254 1.00 0.00 O ATOM 0 H GLU A 15 -1.556 -1.927 4.329 1.00 0.00 H new ATOM 0 HA GLU A 15 0.134 -3.846 5.306 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.431 -3.458 5.571 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.596 -4.500 4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.801 -6.039 5.876 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.084 -6.155 5.544 1.00 0.00 H new ATOM 208 N GLU A 16 -0.810 -4.569 2.216 1.00 0.00 N ATOM 209 CA GLU A 16 -0.468 -5.367 1.045 1.00 0.00 C ATOM 210 C GLU A 16 0.896 -4.964 0.491 1.00 0.00 C ATOM 211 O GLU A 16 1.827 -5.769 0.457 1.00 0.00 O ATOM 212 CB GLU A 16 -1.537 -5.209 -0.039 1.00 0.00 C ATOM 213 CG GLU A 16 -2.780 -6.048 0.206 1.00 0.00 C ATOM 214 CD GLU A 16 -3.241 -6.001 1.650 1.00 0.00 C ATOM 215 OE1 GLU A 16 -2.558 -6.597 2.509 1.00 0.00 O ATOM 216 OE2 GLU A 16 -4.283 -5.369 1.920 1.00 0.00 O ATOM 0 H GLU A 16 -1.598 -3.936 2.080 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.423 -6.412 1.351 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.824 -4.160 -0.104 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.108 -5.483 -1.003 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.584 -5.696 -0.440 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.577 -7.082 -0.073 1.00 0.00 H new ATOM 223 N LYS A 17 1.006 -3.713 0.058 1.00 0.00 N ATOM 224 CA LYS A 17 2.254 -3.201 -0.494 1.00 0.00 C ATOM 225 C LYS A 17 3.453 -3.741 0.280 1.00 0.00 C ATOM 226 O LYS A 17 4.437 -4.181 -0.313 1.00 0.00 O ATOM 227 CB LYS A 17 2.260 -1.671 -0.462 1.00 0.00 C ATOM 228 CG LYS A 17 1.577 -1.035 -1.660 1.00 0.00 C ATOM 229 CD LYS A 17 1.598 0.482 -1.574 1.00 0.00 C ATOM 230 CE LYS A 17 0.427 1.010 -0.759 1.00 0.00 C ATOM 231 NZ LYS A 17 0.406 2.499 -0.719 1.00 0.00 N ATOM 0 H LYS A 17 0.245 -3.034 0.079 1.00 0.00 H new ATOM 0 HA LYS A 17 2.330 -3.537 -1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.766 -1.333 0.449 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.291 -1.321 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.074 -1.355 -2.576 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.546 -1.383 -1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.534 0.809 -1.122 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.564 0.905 -2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.507 0.645 -1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.487 0.620 0.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.406 2.820 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.286 2.847 -0.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.324 2.871 -1.687 1.00 0.00 H new ATOM 245 N GLU A 18 3.361 -3.704 1.605 1.00 0.00 N ATOM 246 CA GLU A 18 4.439 -4.191 2.459 1.00 0.00 C ATOM 247 C GLU A 18 4.739 -5.659 2.171 1.00 0.00 C ATOM 248 O GLU A 18 5.884 -6.031 1.910 1.00 0.00 O ATOM 249 CB GLU A 18 4.071 -4.013 3.933 1.00 0.00 C ATOM 250 CG GLU A 18 4.155 -2.574 4.412 1.00 0.00 C ATOM 251 CD GLU A 18 5.487 -1.927 4.086 1.00 0.00 C ATOM 252 OE1 GLU A 18 5.647 -1.442 2.947 1.00 0.00 O ATOM 253 OE2 GLU A 18 6.368 -1.905 4.970 1.00 0.00 O ATOM 0 H GLU A 18 2.552 -3.342 2.111 1.00 0.00 H new ATOM 0 HA GLU A 18 5.333 -3.606 2.243 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.058 -4.382 4.093 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.734 -4.629 4.541 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.353 -1.995 3.954 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.995 -2.544 5.490 1.00 0.00 H new ATOM 260 N LEU A 19 3.704 -6.490 2.222 1.00 0.00 N ATOM 261 CA LEU A 19 3.856 -7.918 1.968 1.00 0.00 C ATOM 262 C LEU A 19 4.429 -8.166 0.577 1.00 0.00 C ATOM 263 O LEU A 19 5.379 -8.932 0.413 1.00 0.00 O ATOM 264 CB LEU A 19 2.508 -8.628 2.110 1.00 0.00 C ATOM 265 CG LEU A 19 1.968 -8.764 3.534 1.00 0.00 C ATOM 266 CD1 LEU A 19 0.525 -9.245 3.514 1.00 0.00 C ATOM 267 CD2 LEU A 19 2.837 -9.715 4.345 1.00 0.00 C ATOM 0 H LEU A 19 2.750 -6.199 2.437 1.00 0.00 H new ATOM 0 HA LEU A 19 4.551 -8.320 2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.772 -8.089 1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.598 -9.626 1.680 1.00 0.00 H new ATOM 0 HG LEU A 19 1.996 -7.783 4.008 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.158 -9.336 4.536 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.090 -8.528 2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.472 -10.216 3.022 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.438 -9.800 5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.840 -10.697 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.856 -9.330 4.388 1.00 0.00 H new ATOM 279 N PHE A 20 3.848 -7.511 -0.423 1.00 0.00 N ATOM 280 CA PHE A 20 4.303 -7.659 -1.800 1.00 0.00 C ATOM 281 C PHE A 20 5.822 -7.542 -1.888 1.00 0.00 C ATOM 282 O PHE A 20 6.487 -8.398 -2.471 1.00 0.00 O ATOM 283 CB PHE A 20 3.647 -6.602 -2.692 1.00 0.00 C ATOM 284 CG PHE A 20 4.398 -6.344 -3.967 1.00 0.00 C ATOM 285 CD1 PHE A 20 4.118 -7.075 -5.111 1.00 0.00 C ATOM 286 CD2 PHE A 20 5.382 -5.371 -4.022 1.00 0.00 C ATOM 287 CE1 PHE A 20 4.808 -6.841 -6.285 1.00 0.00 C ATOM 288 CE2 PHE A 20 6.075 -5.132 -5.194 1.00 0.00 C ATOM 289 CZ PHE A 20 5.787 -5.867 -6.327 1.00 0.00 C ATOM 0 H PHE A 20 3.061 -6.873 -0.305 1.00 0.00 H new ATOM 0 HA PHE A 20 4.012 -8.650 -2.147 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.634 -6.921 -2.935 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.562 -5.669 -2.134 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.352 -7.836 -5.084 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.611 -4.792 -3.139 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.582 -7.419 -7.169 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.841 -4.371 -5.223 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.326 -5.681 -7.244 1.00 0.00 H new ATOM 299 N GLU A 21 6.362 -6.477 -1.304 1.00 0.00 N ATOM 300 CA GLU A 21 7.802 -6.249 -1.317 1.00 0.00 C ATOM 301 C GLU A 21 8.547 -7.434 -0.710 1.00 0.00 C ATOM 302 O GLU A 21 9.409 -8.033 -1.352 1.00 0.00 O ATOM 303 CB GLU A 21 8.145 -4.970 -0.550 1.00 0.00 C ATOM 304 CG GLU A 21 8.108 -3.717 -1.408 1.00 0.00 C ATOM 305 CD GLU A 21 7.959 -2.451 -0.587 1.00 0.00 C ATOM 306 OE1 GLU A 21 8.854 -2.169 0.237 1.00 0.00 O ATOM 307 OE2 GLU A 21 6.947 -1.742 -0.769 1.00 0.00 O ATOM 0 H GLU A 21 5.825 -5.760 -0.817 1.00 0.00 H new ATOM 0 HA GLU A 21 8.117 -6.138 -2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.445 -4.854 0.278 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.139 -5.073 -0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.023 -3.658 -1.997 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.279 -3.788 -2.113 1.00 0.00 H new ATOM 314 N GLN A 22 8.208 -7.766 0.532 1.00 0.00 N ATOM 315 CA GLN A 22 8.845 -8.878 1.226 1.00 0.00 C ATOM 316 C GLN A 22 9.137 -10.025 0.264 1.00 0.00 C ATOM 317 O GLN A 22 10.290 -10.405 0.066 1.00 0.00 O ATOM 318 CB GLN A 22 7.956 -9.370 2.370 1.00 0.00 C ATOM 319 CG GLN A 22 8.725 -10.064 3.482 1.00 0.00 C ATOM 320 CD GLN A 22 7.902 -11.127 4.184 1.00 0.00 C ATOM 321 OE1 GLN A 22 8.238 -12.311 4.151 1.00 0.00 O ATOM 322 NE2 GLN A 22 6.817 -10.709 4.825 1.00 0.00 N ATOM 0 H GLN A 22 7.496 -7.280 1.078 1.00 0.00 H new ATOM 0 HA GLN A 22 9.790 -8.523 1.637 1.00 0.00 H new ATOM 0 HB2 GLN A 22 7.414 -8.522 2.789 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.211 -10.058 1.970 1.00 0.00 H new ATOM 0 HG2 GLN A 22 9.624 -10.520 3.067 1.00 0.00 H new ATOM 0 HG3 GLN A 22 9.052 -9.322 4.211 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.576 -9.718 4.827 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.225 -11.379 5.316 1.00 0.00 H new ATOM 331 N GLY A 23 8.082 -10.574 -0.332 1.00 0.00 N ATOM 332 CA GLY A 23 8.246 -11.673 -1.266 1.00 0.00 C ATOM 333 C GLY A 23 8.973 -11.256 -2.529 1.00 0.00 C ATOM 334 O GLY A 23 9.760 -12.025 -3.084 1.00 0.00 O ATOM 0 H GLY A 23 7.117 -10.277 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.798 -12.478 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.266 -12.072 -1.529 1.00 0.00 H new ATOM 338 N LEU A 24 8.710 -10.037 -2.986 1.00 0.00 N ATOM 339 CA LEU A 24 9.344 -9.520 -4.194 1.00 0.00 C ATOM 340 C LEU A 24 10.863 -9.616 -4.096 1.00 0.00 C ATOM 341 O LEU A 24 11.539 -9.936 -5.073 1.00 0.00 O ATOM 342 CB LEU A 24 8.927 -8.067 -4.430 1.00 0.00 C ATOM 343 CG LEU A 24 9.445 -7.420 -5.715 1.00 0.00 C ATOM 344 CD1 LEU A 24 8.586 -7.829 -6.902 1.00 0.00 C ATOM 345 CD2 LEU A 24 9.477 -5.905 -5.575 1.00 0.00 C ATOM 0 H LEU A 24 8.062 -9.388 -2.539 1.00 0.00 H new ATOM 0 HA LEU A 24 9.014 -10.128 -5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.838 -8.019 -4.436 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.267 -7.470 -3.584 1.00 0.00 H new ATOM 0 HG LEU A 24 10.462 -7.770 -5.890 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.969 -7.359 -7.808 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.614 -8.913 -7.015 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.558 -7.509 -6.735 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.848 -5.462 -6.499 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.471 -5.537 -5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.135 -5.630 -4.751 1.00 0.00 H new ATOM 357 N ALA A 25 11.392 -9.338 -2.909 1.00 0.00 N ATOM 358 CA ALA A 25 12.831 -9.397 -2.682 1.00 0.00 C ATOM 359 C ALA A 25 13.288 -10.830 -2.430 1.00 0.00 C ATOM 360 O ALA A 25 14.326 -11.259 -2.935 1.00 0.00 O ATOM 361 CB ALA A 25 13.218 -8.505 -1.511 1.00 0.00 C ATOM 0 H ALA A 25 10.846 -9.070 -2.090 1.00 0.00 H new ATOM 0 HA ALA A 25 13.331 -9.036 -3.581 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.295 -8.559 -1.353 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.934 -7.475 -1.729 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.702 -8.841 -0.612 1.00 0.00 H new ATOM 367 N LYS A 26 12.508 -11.566 -1.646 1.00 0.00 N ATOM 368 CA LYS A 26 12.832 -12.952 -1.327 1.00 0.00 C ATOM 369 C LYS A 26 12.723 -13.835 -2.566 1.00 0.00 C ATOM 370 O LYS A 26 13.715 -14.400 -3.027 1.00 0.00 O ATOM 371 CB LYS A 26 11.902 -13.475 -0.231 1.00 0.00 C ATOM 372 CG LYS A 26 12.292 -14.846 0.294 1.00 0.00 C ATOM 373 CD LYS A 26 11.094 -15.585 0.869 1.00 0.00 C ATOM 374 CE LYS A 26 11.431 -17.035 1.181 1.00 0.00 C ATOM 375 NZ LYS A 26 11.750 -17.808 -0.051 1.00 0.00 N ATOM 0 H LYS A 26 11.646 -11.226 -1.219 1.00 0.00 H new ATOM 0 HA LYS A 26 13.861 -12.986 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 26 11.896 -12.766 0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.885 -13.520 -0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.731 -15.434 -0.512 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.057 -14.738 1.063 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.758 -15.085 1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.267 -15.547 0.160 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.281 -17.072 1.863 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.590 -17.501 1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.858 -18.814 0.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.979 -17.697 -0.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.637 -17.454 -0.463 1.00 0.00 H new ATOM 389 N PHE A 27 11.512 -13.948 -3.102 1.00 0.00 N ATOM 390 CA PHE A 27 11.274 -14.762 -4.288 1.00 0.00 C ATOM 391 C PHE A 27 11.790 -14.061 -5.541 1.00 0.00 C ATOM 392 O PHE A 27 12.186 -14.709 -6.509 1.00 0.00 O ATOM 393 CB PHE A 27 9.780 -15.061 -4.435 1.00 0.00 C ATOM 394 CG PHE A 27 9.257 -16.022 -3.406 1.00 0.00 C ATOM 395 CD1 PHE A 27 9.884 -17.240 -3.194 1.00 0.00 C ATOM 396 CD2 PHE A 27 8.139 -15.708 -2.651 1.00 0.00 C ATOM 397 CE1 PHE A 27 9.403 -18.126 -2.248 1.00 0.00 C ATOM 398 CE2 PHE A 27 7.654 -16.590 -1.704 1.00 0.00 C ATOM 399 CZ PHE A 27 8.288 -17.800 -1.502 1.00 0.00 C ATOM 0 H PHE A 27 10.680 -13.486 -2.734 1.00 0.00 H new ATOM 0 HA PHE A 27 11.816 -15.700 -4.169 1.00 0.00 H new ATOM 0 HB2 PHE A 27 9.222 -14.127 -4.365 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.595 -15.469 -5.429 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.757 -17.500 -3.774 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.640 -14.762 -2.804 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.899 -19.073 -2.093 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.781 -16.333 -1.123 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.912 -18.490 -0.761 1.00 0.00 H new ATOM 409 N GLY A 28 11.780 -12.732 -5.515 1.00 0.00 N ATOM 410 CA GLY A 28 12.249 -11.964 -6.654 1.00 0.00 C ATOM 411 C GLY A 28 11.113 -11.327 -7.430 1.00 0.00 C ATOM 412 O GLY A 28 10.156 -10.824 -6.841 1.00 0.00 O ATOM 0 H GLY A 28 11.456 -12.173 -4.726 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.930 -11.186 -6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.818 -12.615 -7.318 1.00 0.00 H new ATOM 416 N ARG A 29 11.220 -11.345 -8.754 1.00 0.00 N ATOM 417 CA ARG A 29 10.195 -10.761 -9.612 1.00 0.00 C ATOM 418 C ARG A 29 9.090 -11.772 -9.903 1.00 0.00 C ATOM 419 O ARG A 29 8.455 -11.726 -10.957 1.00 0.00 O ATOM 420 CB ARG A 29 10.814 -10.274 -10.923 1.00 0.00 C ATOM 421 CG ARG A 29 11.376 -8.864 -10.845 1.00 0.00 C ATOM 422 CD ARG A 29 11.314 -8.164 -12.194 1.00 0.00 C ATOM 423 NE ARG A 29 12.325 -7.117 -12.314 1.00 0.00 N ATOM 424 CZ ARG A 29 13.580 -7.347 -12.685 1.00 0.00 C ATOM 425 NH1 ARG A 29 13.976 -8.579 -12.971 1.00 0.00 N ATOM 426 NH2 ARG A 29 14.442 -6.341 -12.771 1.00 0.00 N ATOM 0 H ARG A 29 12.006 -11.757 -9.257 1.00 0.00 H new ATOM 0 HA ARG A 29 9.758 -9.911 -9.087 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.611 -10.958 -11.215 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.058 -10.312 -11.708 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.815 -8.288 -10.109 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.409 -8.902 -10.501 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.454 -8.896 -12.989 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.324 -7.729 -12.332 1.00 0.00 H new ATOM 0 HE ARG A 29 12.053 -6.157 -12.102 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.317 -9.355 -12.907 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.940 -8.752 -13.255 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.141 -5.391 -12.552 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.405 -6.518 -13.056 1.00 0.00 H new ATOM 440 N ARG A 30 8.865 -12.683 -8.962 1.00 0.00 N ATOM 441 CA ARG A 30 7.838 -13.706 -9.118 1.00 0.00 C ATOM 442 C ARG A 30 6.487 -13.200 -8.620 1.00 0.00 C ATOM 443 O ARG A 30 6.325 -12.898 -7.437 1.00 0.00 O ATOM 444 CB ARG A 30 8.232 -14.974 -8.359 1.00 0.00 C ATOM 445 CG ARG A 30 9.102 -15.923 -9.167 1.00 0.00 C ATOM 446 CD ARG A 30 10.538 -15.428 -9.249 1.00 0.00 C ATOM 447 NE ARG A 30 10.745 -14.535 -10.386 1.00 0.00 N ATOM 448 CZ ARG A 30 11.932 -14.313 -10.939 1.00 0.00 C ATOM 449 NH1 ARG A 30 13.013 -14.915 -10.461 1.00 0.00 N ATOM 450 NH2 ARG A 30 12.041 -13.487 -11.971 1.00 0.00 N ATOM 0 H ARG A 30 9.380 -12.734 -8.083 1.00 0.00 H new ATOM 0 HA ARG A 30 7.750 -13.939 -10.179 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.764 -14.693 -7.450 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.328 -15.498 -8.050 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.083 -16.913 -8.712 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.693 -16.026 -10.172 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.795 -14.906 -8.327 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.211 -16.281 -9.331 1.00 0.00 H new ATOM 0 HE ARG A 30 9.934 -14.056 -10.777 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.934 -15.550 -9.667 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.923 -14.743 -10.888 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.212 -13.021 -12.341 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.953 -13.318 -12.395 1.00 0.00 H new ATOM 464 N TRP A 31 5.523 -13.111 -9.529 1.00 0.00 N ATOM 465 CA TRP A 31 4.187 -12.641 -9.181 1.00 0.00 C ATOM 466 C TRP A 31 3.362 -13.761 -8.557 1.00 0.00 C ATOM 467 O TRP A 31 2.641 -13.546 -7.582 1.00 0.00 O ATOM 468 CB TRP A 31 3.476 -12.098 -10.422 1.00 0.00 C ATOM 469 CG TRP A 31 4.357 -11.246 -11.285 1.00 0.00 C ATOM 470 CD1 TRP A 31 4.490 -11.316 -12.642 1.00 0.00 C ATOM 471 CD2 TRP A 31 5.227 -10.196 -10.849 1.00 0.00 C ATOM 472 NE1 TRP A 31 5.391 -10.373 -13.076 1.00 0.00 N ATOM 473 CE2 TRP A 31 5.857 -9.673 -11.995 1.00 0.00 C ATOM 474 CE3 TRP A 31 5.535 -9.646 -9.601 1.00 0.00 C ATOM 475 CZ2 TRP A 31 6.775 -8.628 -11.929 1.00 0.00 C ATOM 476 CZ3 TRP A 31 6.446 -8.609 -9.537 1.00 0.00 C ATOM 477 CH2 TRP A 31 7.057 -8.109 -10.695 1.00 0.00 C ATOM 0 H TRP A 31 5.641 -13.358 -10.512 1.00 0.00 H new ATOM 0 HA TRP A 31 4.290 -11.839 -8.450 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.100 -12.934 -11.012 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.610 -11.514 -10.110 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.964 -12.010 -13.281 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.668 -10.219 -14.046 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.069 -10.025 -8.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.247 -8.241 -12.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 6.691 -8.176 -8.578 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.765 -7.298 -10.611 1.00 0.00 H new ATOM 488 N THR A 32 3.470 -14.958 -9.125 1.00 0.00 N ATOM 489 CA THR A 32 2.733 -16.112 -8.625 1.00 0.00 C ATOM 490 C THR A 32 3.048 -16.370 -7.156 1.00 0.00 C ATOM 491 O THR A 32 2.149 -16.612 -6.350 1.00 0.00 O ATOM 492 CB THR A 32 3.055 -17.380 -9.438 1.00 0.00 C ATOM 493 OG1 THR A 32 3.032 -17.082 -10.839 1.00 0.00 O ATOM 494 CG2 THR A 32 2.056 -18.486 -9.133 1.00 0.00 C ATOM 0 H THR A 32 4.062 -15.154 -9.933 1.00 0.00 H new ATOM 0 HA THR A 32 1.673 -15.881 -8.732 1.00 0.00 H new ATOM 0 HB THR A 32 4.050 -17.723 -9.156 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.239 -17.893 -11.349 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.303 -19.371 -9.719 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.096 -18.730 -8.071 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.051 -18.150 -9.390 1.00 0.00 H new ATOM 502 N LYS A 33 4.331 -16.318 -6.813 1.00 0.00 N ATOM 503 CA LYS A 33 4.766 -16.545 -5.440 1.00 0.00 C ATOM 504 C LYS A 33 4.234 -15.456 -4.514 1.00 0.00 C ATOM 505 O LYS A 33 3.620 -15.746 -3.487 1.00 0.00 O ATOM 506 CB LYS A 33 6.294 -16.590 -5.368 1.00 0.00 C ATOM 507 CG LYS A 33 6.915 -17.645 -6.267 1.00 0.00 C ATOM 508 CD LYS A 33 6.461 -19.043 -5.882 1.00 0.00 C ATOM 509 CE LYS A 33 6.981 -19.438 -4.508 1.00 0.00 C ATOM 510 NZ LYS A 33 6.036 -19.051 -3.425 1.00 0.00 N ATOM 0 H LYS A 33 5.088 -16.121 -7.468 1.00 0.00 H new ATOM 0 HA LYS A 33 4.365 -17.504 -5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.691 -15.612 -5.641 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.595 -16.780 -4.338 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.644 -17.446 -7.304 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.001 -17.584 -6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.372 -19.088 -5.887 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.813 -19.759 -6.625 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.146 -20.515 -4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.946 -18.963 -4.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.452 -18.285 -2.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.142 -18.725 -3.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.852 -19.873 -2.814 1.00 0.00 H new ATOM 524 N ILE A 34 4.474 -14.202 -4.884 1.00 0.00 N ATOM 525 CA ILE A 34 4.016 -13.070 -4.088 1.00 0.00 C ATOM 526 C ILE A 34 2.504 -13.110 -3.894 1.00 0.00 C ATOM 527 O ILE A 34 2.013 -13.141 -2.765 1.00 0.00 O ATOM 528 CB ILE A 34 4.404 -11.730 -4.739 1.00 0.00 C ATOM 529 CG1 ILE A 34 5.923 -11.640 -4.907 1.00 0.00 C ATOM 530 CG2 ILE A 34 3.888 -10.567 -3.906 1.00 0.00 C ATOM 531 CD1 ILE A 34 6.357 -10.628 -5.943 1.00 0.00 C ATOM 0 H ILE A 34 4.983 -13.945 -5.730 1.00 0.00 H new ATOM 0 HA ILE A 34 4.506 -13.148 -3.118 1.00 0.00 H new ATOM 0 HB ILE A 34 3.944 -11.676 -5.726 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.372 -11.381 -3.948 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.308 -12.621 -5.185 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.170 -9.627 -4.380 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.802 -10.625 -3.834 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.321 -10.615 -2.907 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.445 -10.618 -6.009 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.937 -10.897 -6.912 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.002 -9.638 -5.656 1.00 0.00 H new ATOM 543 N SER A 35 1.771 -13.110 -5.002 1.00 0.00 N ATOM 544 CA SER A 35 0.314 -13.143 -4.955 1.00 0.00 C ATOM 545 C SER A 35 -0.173 -14.123 -3.892 1.00 0.00 C ATOM 546 O SER A 35 -1.070 -13.813 -3.108 1.00 0.00 O ATOM 547 CB SER A 35 -0.253 -13.533 -6.322 1.00 0.00 C ATOM 548 OG SER A 35 -0.061 -14.914 -6.579 1.00 0.00 O ATOM 0 H SER A 35 2.162 -13.088 -5.944 1.00 0.00 H new ATOM 0 HA SER A 35 -0.039 -12.145 -4.694 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.317 -13.298 -6.359 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.231 -12.944 -7.101 1.00 0.00 H new ATOM 0 HG SER A 35 0.881 -15.145 -6.440 1.00 0.00 H new ATOM 554 N LYS A 36 0.427 -15.309 -3.870 1.00 0.00 N ATOM 555 CA LYS A 36 0.057 -16.336 -2.904 1.00 0.00 C ATOM 556 C LYS A 36 0.332 -15.866 -1.479 1.00 0.00 C ATOM 557 O LYS A 36 -0.552 -15.900 -0.622 1.00 0.00 O ATOM 558 CB LYS A 36 0.827 -17.629 -3.183 1.00 0.00 C ATOM 559 CG LYS A 36 0.121 -18.878 -2.684 1.00 0.00 C ATOM 560 CD LYS A 36 1.110 -19.981 -2.348 1.00 0.00 C ATOM 561 CE LYS A 36 0.399 -21.253 -1.913 1.00 0.00 C ATOM 562 NZ LYS A 36 1.353 -22.270 -1.388 1.00 0.00 N ATOM 0 H LYS A 36 1.172 -15.582 -4.511 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.011 -16.527 -3.006 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.991 -17.719 -4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.809 -17.565 -2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.469 -18.635 -1.800 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.575 -19.232 -3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.733 -20.190 -3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.776 -19.645 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.336 -21.014 -1.144 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.148 -21.670 -2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.830 -23.122 -1.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.039 -22.518 -2.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.857 -21.881 -0.566 1.00 0.00 H new ATOM 576 N LEU A 37 1.562 -15.428 -1.232 1.00 0.00 N ATOM 577 CA LEU A 37 1.953 -14.950 0.089 1.00 0.00 C ATOM 578 C LEU A 37 0.899 -14.007 0.661 1.00 0.00 C ATOM 579 O LEU A 37 0.421 -14.201 1.779 1.00 0.00 O ATOM 580 CB LEU A 37 3.305 -14.237 0.016 1.00 0.00 C ATOM 581 CG LEU A 37 3.830 -13.658 1.329 1.00 0.00 C ATOM 582 CD1 LEU A 37 4.627 -14.704 2.093 1.00 0.00 C ATOM 583 CD2 LEU A 37 4.682 -12.424 1.066 1.00 0.00 C ATOM 0 H LEU A 37 2.305 -15.394 -1.930 1.00 0.00 H new ATOM 0 HA LEU A 37 2.039 -15.813 0.749 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.044 -14.940 -0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.227 -13.427 -0.710 1.00 0.00 H new ATOM 0 HG LEU A 37 2.977 -13.363 1.940 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.993 -14.273 3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.988 -15.559 2.314 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.473 -15.031 1.488 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.047 -12.025 2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.529 -12.694 0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.081 -11.668 0.562 1.00 0.00 H new ATOM 595 N ILE A 38 0.539 -12.990 -0.114 1.00 0.00 N ATOM 596 CA ILE A 38 -0.461 -12.020 0.315 1.00 0.00 C ATOM 597 C ILE A 38 -1.827 -12.676 0.479 1.00 0.00 C ATOM 598 O ILE A 38 -2.506 -12.477 1.486 1.00 0.00 O ATOM 599 CB ILE A 38 -0.580 -10.855 -0.686 1.00 0.00 C ATOM 600 CG1 ILE A 38 0.785 -10.198 -0.902 1.00 0.00 C ATOM 601 CG2 ILE A 38 -1.594 -9.834 -0.191 1.00 0.00 C ATOM 602 CD1 ILE A 38 0.887 -9.431 -2.201 1.00 0.00 C ATOM 0 H ILE A 38 0.925 -12.816 -1.042 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.130 -11.629 1.277 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.927 -11.249 -1.641 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.989 -9.521 -0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.557 -10.967 -0.882 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.667 -9.017 -0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.568 -10.311 -0.084 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.274 -9.442 0.774 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.881 -8.992 -2.287 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.715 -10.108 -3.038 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.138 -8.639 -2.216 1.00 0.00 H new ATOM 614 N GLY A 39 -2.225 -13.462 -0.518 1.00 0.00 N ATOM 615 CA GLY A 39 -3.508 -14.137 -0.463 1.00 0.00 C ATOM 616 C GLY A 39 -4.658 -13.230 -0.856 1.00 0.00 C ATOM 617 O GLY A 39 -5.530 -13.622 -1.631 1.00 0.00 O ATOM 0 H GLY A 39 -1.681 -13.643 -1.362 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.489 -15.002 -1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.674 -14.513 0.547 1.00 0.00 H new ATOM 621 N SER A 40 -4.661 -12.015 -0.318 1.00 0.00 N ATOM 622 CA SER A 40 -5.715 -11.051 -0.612 1.00 0.00 C ATOM 623 C SER A 40 -5.733 -10.702 -2.097 1.00 0.00 C ATOM 624 O SER A 40 -6.770 -10.792 -2.754 1.00 0.00 O ATOM 625 CB SER A 40 -5.521 -9.782 0.220 1.00 0.00 C ATOM 626 OG SER A 40 -6.419 -8.763 -0.188 1.00 0.00 O ATOM 0 H SER A 40 -3.945 -11.674 0.324 1.00 0.00 H new ATOM 0 HA SER A 40 -6.671 -11.505 -0.352 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.677 -10.008 1.275 1.00 0.00 H new ATOM 0 HB3 SER A 40 -4.495 -9.429 0.118 1.00 0.00 H new ATOM 0 HG SER A 40 -6.276 -7.963 0.360 1.00 0.00 H new ATOM 632 N ARG A 41 -4.578 -10.303 -2.619 1.00 0.00 N ATOM 633 CA ARG A 41 -4.460 -9.939 -4.026 1.00 0.00 C ATOM 634 C ARG A 41 -4.397 -11.184 -4.906 1.00 0.00 C ATOM 635 O ARG A 41 -4.313 -12.307 -4.408 1.00 0.00 O ATOM 636 CB ARG A 41 -3.214 -9.080 -4.249 1.00 0.00 C ATOM 637 CG ARG A 41 -3.225 -7.777 -3.467 1.00 0.00 C ATOM 638 CD ARG A 41 -3.890 -6.660 -4.256 1.00 0.00 C ATOM 639 NE ARG A 41 -4.109 -5.469 -3.439 1.00 0.00 N ATOM 640 CZ ARG A 41 -5.117 -5.340 -2.583 1.00 0.00 C ATOM 641 NH1 ARG A 41 -5.994 -6.324 -2.433 1.00 0.00 N ATOM 642 NH2 ARG A 41 -5.250 -4.226 -1.875 1.00 0.00 N ATOM 0 H ARG A 41 -3.710 -10.224 -2.089 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.344 -9.364 -4.303 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.332 -9.655 -3.968 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.123 -8.855 -5.312 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.752 -7.922 -2.524 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.203 -7.491 -3.220 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -3.269 -6.402 -5.114 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -4.844 -7.011 -4.648 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.452 -4.694 -3.531 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.895 -7.182 -2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.767 -6.222 -1.775 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.578 -3.467 -1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.024 -4.128 -1.218 1.00 0.00 H new ATOM 656 N THR A 42 -4.439 -10.978 -6.218 1.00 0.00 N ATOM 657 CA THR A 42 -4.389 -12.082 -7.168 1.00 0.00 C ATOM 658 C THR A 42 -3.270 -11.883 -8.184 1.00 0.00 C ATOM 659 O THR A 42 -2.918 -10.752 -8.521 1.00 0.00 O ATOM 660 CB THR A 42 -5.725 -12.240 -7.917 1.00 0.00 C ATOM 661 OG1 THR A 42 -6.026 -11.041 -8.641 1.00 0.00 O ATOM 662 CG2 THR A 42 -6.856 -12.549 -6.948 1.00 0.00 C ATOM 0 H THR A 42 -4.508 -10.055 -6.648 1.00 0.00 H new ATOM 0 HA THR A 42 -4.196 -12.986 -6.591 1.00 0.00 H new ATOM 0 HB THR A 42 -5.628 -13.072 -8.615 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.876 -11.150 -9.116 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.789 -12.656 -7.501 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.639 -13.477 -6.419 1.00 0.00 H new ATOM 0 HG23 THR A 42 -6.951 -11.735 -6.229 1.00 0.00 H new ATOM 670 N VAL A 43 -2.715 -12.988 -8.671 1.00 0.00 N ATOM 671 CA VAL A 43 -1.637 -12.935 -9.651 1.00 0.00 C ATOM 672 C VAL A 43 -1.835 -11.777 -10.623 1.00 0.00 C ATOM 673 O VAL A 43 -0.899 -11.032 -10.917 1.00 0.00 O ATOM 674 CB VAL A 43 -1.537 -14.249 -10.448 1.00 0.00 C ATOM 675 CG1 VAL A 43 -0.476 -14.137 -11.532 1.00 0.00 C ATOM 676 CG2 VAL A 43 -1.239 -15.415 -9.517 1.00 0.00 C ATOM 0 H VAL A 43 -2.994 -13.932 -8.403 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.711 -12.785 -9.095 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.497 -14.435 -10.931 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.420 -15.075 -12.084 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.737 -13.329 -12.215 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.491 -13.927 -11.075 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.172 -16.336 -10.097 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.293 -15.239 -9.005 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.038 -15.507 -8.782 1.00 0.00 H new ATOM 686 N LEU A 44 -3.058 -11.632 -11.120 1.00 0.00 N ATOM 687 CA LEU A 44 -3.381 -10.564 -12.060 1.00 0.00 C ATOM 688 C LEU A 44 -3.159 -9.195 -11.426 1.00 0.00 C ATOM 689 O LEU A 44 -2.317 -8.420 -11.879 1.00 0.00 O ATOM 690 CB LEU A 44 -4.831 -10.692 -12.530 1.00 0.00 C ATOM 691 CG LEU A 44 -5.236 -12.055 -13.094 1.00 0.00 C ATOM 692 CD1 LEU A 44 -6.728 -12.090 -13.384 1.00 0.00 C ATOM 693 CD2 LEU A 44 -4.439 -12.370 -14.351 1.00 0.00 C ATOM 0 H LEU A 44 -3.843 -12.241 -10.888 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.718 -10.658 -12.920 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.486 -10.459 -11.690 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.012 -9.936 -13.294 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.014 -12.817 -12.347 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.998 -13.067 -13.785 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.282 -11.910 -12.463 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -6.975 -11.318 -14.113 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.740 -13.343 -14.738 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.629 -11.605 -15.104 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.376 -12.388 -14.113 1.00 0.00 H new ATOM 705 N GLN A 45 -3.918 -8.906 -10.373 1.00 0.00 N ATOM 706 CA GLN A 45 -3.802 -7.631 -9.676 1.00 0.00 C ATOM 707 C GLN A 45 -2.342 -7.299 -9.385 1.00 0.00 C ATOM 708 O GLN A 45 -1.907 -6.160 -9.556 1.00 0.00 O ATOM 709 CB GLN A 45 -4.599 -7.665 -8.371 1.00 0.00 C ATOM 710 CG GLN A 45 -6.054 -7.257 -8.536 1.00 0.00 C ATOM 711 CD GLN A 45 -6.916 -8.377 -9.086 1.00 0.00 C ATOM 712 OE1 GLN A 45 -6.687 -8.865 -10.193 1.00 0.00 O ATOM 713 NE2 GLN A 45 -7.913 -8.791 -8.314 1.00 0.00 N ATOM 0 H GLN A 45 -4.619 -9.537 -9.985 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.210 -6.854 -10.323 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.558 -8.672 -7.956 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.124 -7.002 -7.648 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.450 -6.939 -7.571 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.113 -6.397 -9.203 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.066 -8.358 -7.403 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.526 -9.542 -8.631 1.00 0.00 H new ATOM 722 N VAL A 46 -1.589 -8.303 -8.945 1.00 0.00 N ATOM 723 CA VAL A 46 -0.177 -8.118 -8.631 1.00 0.00 C ATOM 724 C VAL A 46 0.621 -7.763 -9.879 1.00 0.00 C ATOM 725 O VAL A 46 1.333 -6.759 -9.910 1.00 0.00 O ATOM 726 CB VAL A 46 0.425 -9.383 -7.992 1.00 0.00 C ATOM 727 CG1 VAL A 46 1.904 -9.182 -7.700 1.00 0.00 C ATOM 728 CG2 VAL A 46 -0.331 -9.752 -6.724 1.00 0.00 C ATOM 0 H VAL A 46 -1.933 -9.252 -8.798 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.116 -7.295 -7.918 1.00 0.00 H new ATOM 0 HB VAL A 46 0.327 -10.207 -8.699 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.312 -10.086 -7.249 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.433 -8.970 -8.629 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.029 -8.345 -7.012 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.108 -10.648 -6.286 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.267 -8.931 -6.010 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.377 -9.942 -6.966 1.00 0.00 H new ATOM 738 N LYS A 47 0.498 -8.592 -10.910 1.00 0.00 N ATOM 739 CA LYS A 47 1.207 -8.366 -12.164 1.00 0.00 C ATOM 740 C LYS A 47 1.179 -6.890 -12.546 1.00 0.00 C ATOM 741 O LYS A 47 2.224 -6.251 -12.669 1.00 0.00 O ATOM 742 CB LYS A 47 0.587 -9.206 -13.283 1.00 0.00 C ATOM 743 CG LYS A 47 1.088 -10.639 -13.317 1.00 0.00 C ATOM 744 CD LYS A 47 0.882 -11.269 -14.684 1.00 0.00 C ATOM 745 CE LYS A 47 -0.532 -11.806 -14.843 1.00 0.00 C ATOM 746 NZ LYS A 47 -0.721 -12.494 -16.150 1.00 0.00 N ATOM 0 H LYS A 47 -0.087 -9.428 -10.902 1.00 0.00 H new ATOM 0 HA LYS A 47 2.245 -8.667 -12.025 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.496 -9.212 -13.164 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.800 -8.733 -14.242 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.147 -10.661 -13.061 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.565 -11.226 -12.562 1.00 0.00 H new ATOM 0 HD2 LYS A 47 1.081 -10.530 -15.460 1.00 0.00 H new ATOM 0 HD3 LYS A 47 1.598 -12.079 -14.824 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.750 -12.501 -14.032 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.244 -10.985 -14.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.697 -12.845 -16.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.538 -11.824 -16.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.060 -13.293 -16.220 1.00 0.00 H new ATOM 760 N SER A 48 -0.024 -6.354 -12.732 1.00 0.00 N ATOM 761 CA SER A 48 -0.187 -4.954 -13.102 1.00 0.00 C ATOM 762 C SER A 48 0.443 -4.038 -12.057 1.00 0.00 C ATOM 763 O SER A 48 1.333 -3.245 -12.366 1.00 0.00 O ATOM 764 CB SER A 48 -1.671 -4.617 -13.264 1.00 0.00 C ATOM 765 OG SER A 48 -1.879 -3.215 -13.265 1.00 0.00 O ATOM 0 H SER A 48 -0.899 -6.869 -12.632 1.00 0.00 H new ATOM 0 HA SER A 48 0.321 -4.794 -14.053 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.044 -5.044 -14.195 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.241 -5.072 -12.454 1.00 0.00 H new ATOM 0 HG SER A 48 -2.835 -3.026 -13.371 1.00 0.00 H new ATOM 771 N TYR A 49 -0.026 -4.153 -10.820 1.00 0.00 N ATOM 772 CA TYR A 49 0.489 -3.335 -9.729 1.00 0.00 C ATOM 773 C TYR A 49 2.006 -3.200 -9.817 1.00 0.00 C ATOM 774 O TYR A 49 2.548 -2.097 -9.752 1.00 0.00 O ATOM 775 CB TYR A 49 0.098 -3.941 -8.380 1.00 0.00 C ATOM 776 CG TYR A 49 1.012 -3.535 -7.246 1.00 0.00 C ATOM 777 CD1 TYR A 49 0.755 -2.395 -6.495 1.00 0.00 C ATOM 778 CD2 TYR A 49 2.133 -4.292 -6.925 1.00 0.00 C ATOM 779 CE1 TYR A 49 1.588 -2.019 -5.458 1.00 0.00 C ATOM 780 CE2 TYR A 49 2.970 -3.925 -5.889 1.00 0.00 C ATOM 781 CZ TYR A 49 2.693 -2.788 -5.159 1.00 0.00 C ATOM 782 OH TYR A 49 3.525 -2.418 -4.127 1.00 0.00 O ATOM 0 H TYR A 49 -0.762 -4.805 -10.548 1.00 0.00 H new ATOM 0 HA TYR A 49 0.048 -2.342 -9.816 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -0.922 -3.641 -8.139 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.099 -5.028 -8.465 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.111 -1.792 -6.725 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.353 -5.182 -7.495 1.00 0.00 H new ATOM 0 HE1 TYR A 49 1.375 -1.128 -4.885 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.836 -4.525 -5.652 1.00 0.00 H new ATOM 0 HH TYR A 49 4.151 -3.147 -3.935 1.00 0.00 H new ATOM 792 N ALA A 50 2.687 -4.332 -9.967 1.00 0.00 N ATOM 793 CA ALA A 50 4.141 -4.341 -10.068 1.00 0.00 C ATOM 794 C ALA A 50 4.645 -3.133 -10.850 1.00 0.00 C ATOM 795 O ALA A 50 5.665 -2.539 -10.503 1.00 0.00 O ATOM 796 CB ALA A 50 4.616 -5.631 -10.721 1.00 0.00 C ATOM 0 H ALA A 50 2.255 -5.254 -10.021 1.00 0.00 H new ATOM 0 HA ALA A 50 4.551 -4.284 -9.060 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.704 -5.625 -10.790 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.296 -6.482 -10.120 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.189 -5.711 -11.721 1.00 0.00 H new ATOM 802 N ARG A 51 3.924 -2.776 -11.908 1.00 0.00 N ATOM 803 CA ARG A 51 4.300 -1.640 -12.740 1.00 0.00 C ATOM 804 C ARG A 51 3.938 -0.323 -12.059 1.00 0.00 C ATOM 805 O ARG A 51 4.706 0.638 -12.098 1.00 0.00 O ATOM 806 CB ARG A 51 3.609 -1.727 -14.103 1.00 0.00 C ATOM 807 CG ARG A 51 3.716 -3.097 -14.752 1.00 0.00 C ATOM 808 CD ARG A 51 2.923 -3.163 -16.048 1.00 0.00 C ATOM 809 NE ARG A 51 1.512 -2.850 -15.843 1.00 0.00 N ATOM 810 CZ ARG A 51 0.596 -2.919 -16.803 1.00 0.00 C ATOM 811 NH1 ARG A 51 0.942 -3.289 -18.028 1.00 0.00 N ATOM 812 NH2 ARG A 51 -0.669 -2.619 -16.538 1.00 0.00 N ATOM 0 H ARG A 51 3.076 -3.257 -12.209 1.00 0.00 H new ATOM 0 HA ARG A 51 5.380 -1.670 -12.884 1.00 0.00 H new ATOM 0 HB2 ARG A 51 2.556 -1.471 -13.984 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.044 -0.983 -14.770 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.763 -3.325 -14.953 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.351 -3.857 -14.062 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.348 -2.465 -16.769 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.014 -4.160 -16.478 1.00 0.00 H new ATOM 0 HE ARG A 51 1.213 -2.562 -14.911 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.913 -3.522 -18.235 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.237 -3.341 -18.763 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.939 -2.335 -15.596 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.371 -2.672 -17.276 1.00 0.00 H new ATOM 826 N GLN A 52 2.764 -0.288 -11.436 1.00 0.00 N ATOM 827 CA GLN A 52 2.301 0.910 -10.747 1.00 0.00 C ATOM 828 C GLN A 52 3.320 1.370 -9.709 1.00 0.00 C ATOM 829 O GLN A 52 3.636 2.556 -9.618 1.00 0.00 O ATOM 830 CB GLN A 52 0.952 0.649 -10.074 1.00 0.00 C ATOM 831 CG GLN A 52 0.094 1.895 -9.927 1.00 0.00 C ATOM 832 CD GLN A 52 -0.953 1.757 -8.840 1.00 0.00 C ATOM 833 OE1 GLN A 52 -2.144 1.621 -9.122 1.00 0.00 O ATOM 834 NE2 GLN A 52 -0.514 1.790 -7.587 1.00 0.00 N ATOM 0 H GLN A 52 2.117 -1.075 -11.395 1.00 0.00 H new ATOM 0 HA GLN A 52 2.182 1.701 -11.488 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.404 -0.093 -10.654 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.125 0.219 -9.088 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.734 2.748 -9.703 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.399 2.106 -10.876 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.482 1.904 -7.398 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -1.173 1.701 -6.813 1.00 0.00 H new ATOM 843 N TYR A 53 3.829 0.424 -8.928 1.00 0.00 N ATOM 844 CA TYR A 53 4.810 0.732 -7.894 1.00 0.00 C ATOM 845 C TYR A 53 6.039 1.407 -8.493 1.00 0.00 C ATOM 846 O TYR A 53 6.509 2.428 -7.990 1.00 0.00 O ATOM 847 CB TYR A 53 5.223 -0.544 -7.157 1.00 0.00 C ATOM 848 CG TYR A 53 6.160 -0.296 -5.997 1.00 0.00 C ATOM 849 CD1 TYR A 53 5.760 0.467 -4.906 1.00 0.00 C ATOM 850 CD2 TYR A 53 7.445 -0.823 -5.991 1.00 0.00 C ATOM 851 CE1 TYR A 53 6.613 0.696 -3.844 1.00 0.00 C ATOM 852 CE2 TYR A 53 8.304 -0.600 -4.932 1.00 0.00 C ATOM 853 CZ TYR A 53 7.883 0.160 -3.861 1.00 0.00 C ATOM 854 OH TYR A 53 8.737 0.386 -2.806 1.00 0.00 O ATOM 0 H TYR A 53 3.579 -0.563 -8.991 1.00 0.00 H new ATOM 0 HA TYR A 53 4.349 1.420 -7.185 1.00 0.00 H new ATOM 0 HB2 TYR A 53 4.329 -1.047 -6.790 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.703 -1.222 -7.863 1.00 0.00 H new ATOM 0 HD1 TYR A 53 4.766 0.888 -4.888 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.779 -1.417 -6.829 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.287 1.292 -3.005 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.300 -1.019 -4.943 1.00 0.00 H new ATOM 0 HH TYR A 53 9.592 -0.063 -2.975 1.00 0.00 H new ATOM 864 N PHE A 54 6.556 0.830 -9.573 1.00 0.00 N ATOM 865 CA PHE A 54 7.731 1.375 -10.243 1.00 0.00 C ATOM 866 C PHE A 54 7.431 2.747 -10.838 1.00 0.00 C ATOM 867 O PHE A 54 8.162 3.710 -10.609 1.00 0.00 O ATOM 868 CB PHE A 54 8.205 0.422 -11.342 1.00 0.00 C ATOM 869 CG PHE A 54 8.913 -0.794 -10.817 1.00 0.00 C ATOM 870 CD1 PHE A 54 10.035 -0.666 -10.014 1.00 0.00 C ATOM 871 CD2 PHE A 54 8.458 -2.065 -11.127 1.00 0.00 C ATOM 872 CE1 PHE A 54 10.689 -1.783 -9.528 1.00 0.00 C ATOM 873 CE2 PHE A 54 9.107 -3.186 -10.644 1.00 0.00 C ATOM 874 CZ PHE A 54 10.225 -3.045 -9.845 1.00 0.00 C ATOM 0 H PHE A 54 6.180 -0.015 -10.003 1.00 0.00 H new ATOM 0 HA PHE A 54 8.522 1.486 -9.502 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.345 0.105 -11.933 1.00 0.00 H new ATOM 0 HB3 PHE A 54 8.873 0.960 -12.015 1.00 0.00 H new ATOM 0 HD1 PHE A 54 10.403 0.318 -9.765 1.00 0.00 H new ATOM 0 HD2 PHE A 54 7.586 -2.182 -11.753 1.00 0.00 H new ATOM 0 HE1 PHE A 54 11.561 -1.669 -8.901 1.00 0.00 H new ATOM 0 HE2 PHE A 54 8.740 -4.171 -10.891 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.735 -3.919 -9.469 1.00 0.00 H new