USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 444 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 61 SER OG : rot 180:sc= -0.973 USER MOD Set 1.2: A 63 GLN : amide:sc= -2.19 K(o=-3.2,f=2.3) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 20 CYS SG : rot -48:sc= -10! USER MOD Single : A 22 THR OG1 : rot 141:sc= 1.26 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -1.87 K(o=-1.9,f=-2.6!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0882 USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0204 (180deg=-0.218) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= -7.92! C(o=-7.9!,f=-17!) USER MOD Single : A 59 HIS : no HD1:sc= -0.469 K(o=-0.47,f=0.031) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.188 -8.548 -1.321 1.00 0.00 N ATOM 184 CA TRP A 14 2.556 -8.078 0.003 1.00 0.00 C ATOM 185 C TRP A 14 1.497 -8.570 0.991 1.00 0.00 C ATOM 186 O TRP A 14 0.393 -8.936 0.591 1.00 0.00 O ATOM 187 CB TRP A 14 2.728 -6.558 0.018 1.00 0.00 C ATOM 188 CG TRP A 14 3.973 -6.065 -0.722 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.239 -6.479 -0.574 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.020 -5.042 -1.739 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.095 -5.800 -1.417 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.330 -4.899 -2.148 1.00 0.00 C ATOM 193 CE3 TRP A 14 2.989 -4.263 -2.295 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.731 -3.985 -3.131 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.406 -3.355 -3.275 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.721 -3.198 -3.698 1.00 0.00 C ATOM 0 HA TRP A 14 3.524 -8.482 0.300 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.846 -6.099 -0.429 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.775 -6.218 1.053 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.550 -7.247 0.118 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.103 -5.935 -1.490 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.957 -4.358 -1.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.763 -3.892 -3.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.653 -2.732 -3.735 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.963 -2.472 -4.461 1.00 0.00 H new ATOM 207 N ALA A 15 1.869 -8.561 2.263 1.00 0.00 N ATOM 208 CA ALA A 15 0.964 -9.001 3.311 1.00 0.00 C ATOM 209 C ALA A 15 0.623 -7.816 4.216 1.00 0.00 C ATOM 210 O ALA A 15 1.198 -6.737 4.075 1.00 0.00 O ATOM 211 CB ALA A 15 1.601 -10.159 4.082 1.00 0.00 C ATOM 0 H ALA A 15 2.785 -8.256 2.591 1.00 0.00 H new ATOM 0 HA ALA A 15 0.031 -9.368 2.883 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.922 -10.489 4.868 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.796 -10.986 3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.539 -9.827 4.528 1.00 0.00 H new ATOM 217 N PRO A 16 -0.335 -8.062 5.149 1.00 0.00 N ATOM 218 CA PRO A 16 -0.759 -7.027 6.077 1.00 0.00 C ATOM 219 C PRO A 16 0.293 -6.802 7.165 1.00 0.00 C ATOM 220 O PRO A 16 0.470 -7.643 8.046 1.00 0.00 O ATOM 221 CB PRO A 16 -2.089 -7.515 6.628 1.00 0.00 C ATOM 222 CG PRO A 16 -2.136 -9.007 6.345 1.00 0.00 C ATOM 223 CD PRO A 16 -1.037 -9.327 5.345 1.00 0.00 C ATOM 0 HA PRO A 16 -0.874 -6.054 5.599 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.164 -7.318 7.697 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.922 -7.000 6.149 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.992 -9.575 7.264 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.110 -9.289 5.945 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.366 -10.097 5.726 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.450 -9.700 4.408 1.00 0.00 H new ATOM 231 N GLY A 17 0.963 -5.663 7.070 1.00 0.00 N ATOM 232 CA GLY A 17 1.992 -5.317 8.035 1.00 0.00 C ATOM 233 C GLY A 17 3.286 -4.902 7.332 1.00 0.00 C ATOM 234 O GLY A 17 4.200 -4.376 7.966 1.00 0.00 O ATOM 0 H GLY A 17 0.813 -4.968 6.339 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.642 -4.503 8.670 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.185 -6.169 8.687 1.00 0.00 H new ATOM 238 N THR A 18 3.322 -5.153 6.032 1.00 0.00 N ATOM 239 CA THR A 18 4.489 -4.811 5.236 1.00 0.00 C ATOM 240 C THR A 18 4.487 -3.319 4.901 1.00 0.00 C ATOM 241 O THR A 18 3.432 -2.733 4.664 1.00 0.00 O ATOM 242 CB THR A 18 4.497 -5.712 3.999 1.00 0.00 C ATOM 243 OG1 THR A 18 4.906 -6.982 4.497 1.00 0.00 O ATOM 244 CG2 THR A 18 5.595 -5.330 3.004 1.00 0.00 C ATOM 0 H THR A 18 2.562 -5.589 5.510 1.00 0.00 H new ATOM 0 HA THR A 18 5.411 -4.986 5.790 1.00 0.00 H new ATOM 0 HB THR A 18 3.526 -5.660 3.506 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.937 -7.628 3.761 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.557 -6.000 2.145 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.443 -4.303 2.671 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.569 -5.414 3.487 1.00 0.00 H new ATOM 252 N GLN A 19 5.682 -2.746 4.892 1.00 0.00 N ATOM 253 CA GLN A 19 5.832 -1.332 4.590 1.00 0.00 C ATOM 254 C GLN A 19 6.082 -1.133 3.094 1.00 0.00 C ATOM 255 O GLN A 19 6.977 -1.754 2.522 1.00 0.00 O ATOM 256 CB GLN A 19 6.956 -0.710 5.422 1.00 0.00 C ATOM 257 CG GLN A 19 6.573 -0.648 6.902 1.00 0.00 C ATOM 258 CD GLN A 19 7.563 0.212 7.689 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.722 0.353 7.334 1.00 0.00 O ATOM 260 NE2 GLN A 19 7.044 0.778 8.775 1.00 0.00 N ATOM 0 H GLN A 19 6.555 -3.235 5.089 1.00 0.00 H new ATOM 0 HA GLN A 19 4.905 -0.823 4.854 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.868 -1.295 5.303 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.171 0.294 5.056 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.568 -0.238 7.004 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.550 -1.655 7.318 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.066 0.619 9.015 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.624 1.372 9.368 1.00 0.00 H new ATOM 269 N CYS A 20 5.276 -0.264 2.502 1.00 0.00 N ATOM 270 CA CYS A 20 5.399 0.026 1.084 1.00 0.00 C ATOM 271 C CYS A 20 5.663 1.524 0.920 1.00 0.00 C ATOM 272 O CYS A 20 5.297 2.320 1.783 1.00 0.00 O ATOM 273 CB CYS A 20 4.161 -0.425 0.305 1.00 0.00 C ATOM 274 SG CYS A 20 2.650 0.236 1.097 1.00 0.00 S ATOM 0 H CYS A 20 4.535 0.249 2.979 1.00 0.00 H new ATOM 0 HA CYS A 20 6.235 -0.536 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.223 -0.077 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.118 -1.514 0.272 1.00 0.00 H new ATOM 0 HG CYS A 20 2.696 0.009 2.376 1.00 0.00 H new ATOM 280 N ILE A 21 6.295 1.863 -0.194 1.00 0.00 N ATOM 281 CA ILE A 21 6.612 3.251 -0.482 1.00 0.00 C ATOM 282 C ILE A 21 5.920 3.669 -1.781 1.00 0.00 C ATOM 283 O ILE A 21 5.775 2.862 -2.698 1.00 0.00 O ATOM 284 CB ILE A 21 8.127 3.463 -0.497 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.801 2.689 0.638 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.473 4.953 -0.459 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.123 2.980 1.978 1.00 0.00 C ATOM 0 H ILE A 21 6.596 1.200 -0.908 1.00 0.00 H new ATOM 0 HA ILE A 21 6.230 3.900 0.306 1.00 0.00 H new ATOM 0 HB ILE A 21 8.518 3.066 -1.434 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.758 1.620 0.429 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.855 2.961 0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.556 5.075 -0.471 1.00 0.00 H new ATOM 0 HG22 ILE A 21 8.042 5.449 -1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.067 5.398 0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.621 2.418 2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.189 4.046 2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.075 2.684 1.927 1.00 0.00 H new ATOM 299 N THR A 22 5.510 4.928 -1.817 1.00 0.00 N ATOM 300 CA THR A 22 4.837 5.463 -2.988 1.00 0.00 C ATOM 301 C THR A 22 5.860 5.957 -4.013 1.00 0.00 C ATOM 302 O THR A 22 6.705 6.793 -3.698 1.00 0.00 O ATOM 303 CB THR A 22 3.870 6.553 -2.521 1.00 0.00 C ATOM 304 OG1 THR A 22 4.715 7.539 -1.936 1.00 0.00 O ATOM 305 CG2 THR A 22 2.981 6.090 -1.365 1.00 0.00 C ATOM 0 H THR A 22 5.631 5.594 -1.054 1.00 0.00 H new ATOM 0 HA THR A 22 4.259 4.692 -3.498 1.00 0.00 H new ATOM 0 HB THR A 22 3.245 6.866 -3.357 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.386 8.432 -2.170 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.314 6.901 -1.072 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.390 5.231 -1.682 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.605 5.809 -0.517 1.00 0.00 H new ATOM 313 N LYS A 23 5.749 5.419 -5.219 1.00 0.00 N ATOM 314 CA LYS A 23 6.654 5.794 -6.292 1.00 0.00 C ATOM 315 C LYS A 23 6.278 7.185 -6.806 1.00 0.00 C ATOM 316 O LYS A 23 7.101 7.870 -7.412 1.00 0.00 O ATOM 317 CB LYS A 23 6.670 4.719 -7.380 1.00 0.00 C ATOM 318 CG LYS A 23 7.056 3.357 -6.800 1.00 0.00 C ATOM 319 CD LYS A 23 6.174 2.247 -7.373 1.00 0.00 C ATOM 320 CE LYS A 23 6.321 2.159 -8.893 1.00 0.00 C ATOM 321 NZ LYS A 23 6.897 0.853 -9.284 1.00 0.00 N ATOM 0 H LYS A 23 5.046 4.726 -5.477 1.00 0.00 H new ATOM 0 HA LYS A 23 7.678 5.856 -5.924 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.687 4.654 -7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.376 4.999 -8.162 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.102 3.146 -7.022 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.959 3.379 -5.715 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.446 1.293 -6.922 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.132 2.436 -7.115 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.348 2.290 -9.366 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.960 2.966 -9.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.990 0.810 -10.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.834 0.742 -8.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.272 0.087 -8.961 1.00 0.00 H new ATOM 335 N CYS A 24 5.035 7.561 -6.547 1.00 0.00 N ATOM 336 CA CYS A 24 4.540 8.858 -6.976 1.00 0.00 C ATOM 337 C CYS A 24 3.767 9.486 -5.815 1.00 0.00 C ATOM 338 O CYS A 24 3.585 8.857 -4.773 1.00 0.00 O ATOM 339 CB CYS A 24 3.682 8.747 -8.238 1.00 0.00 C ATOM 340 SG CYS A 24 2.473 7.386 -8.055 1.00 0.00 S ATOM 0 H CYS A 24 4.355 6.990 -6.045 1.00 0.00 H new ATOM 0 HA CYS A 24 5.380 9.500 -7.242 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.160 9.687 -8.416 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.317 8.566 -9.105 1.00 0.00 H new ATOM 0 HG CYS A 24 1.748 7.302 -9.131 1.00 0.00 H new ATOM 346 N GLU A 25 3.333 10.719 -6.032 1.00 0.00 N ATOM 347 CA GLU A 25 2.584 11.439 -5.017 1.00 0.00 C ATOM 348 C GLU A 25 1.126 11.603 -5.449 1.00 0.00 C ATOM 349 O GLU A 25 0.842 11.787 -6.631 1.00 0.00 O ATOM 350 CB GLU A 25 3.224 12.797 -4.723 1.00 0.00 C ATOM 351 CG GLU A 25 3.087 13.739 -5.921 1.00 0.00 C ATOM 352 CD GLU A 25 4.460 14.116 -6.483 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.213 14.783 -5.741 1.00 0.00 O ATOM 354 OE2 GLU A 25 4.725 13.727 -7.641 1.00 0.00 O ATOM 0 H GLU A 25 3.486 11.238 -6.897 1.00 0.00 H new ATOM 0 HA GLU A 25 2.606 10.856 -4.096 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.751 13.244 -3.848 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.278 12.661 -4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.491 13.260 -6.698 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.553 14.641 -5.620 1.00 0.00 H new ATOM 361 N HIS A 26 0.239 11.529 -4.467 1.00 0.00 N ATOM 362 CA HIS A 26 -1.183 11.666 -4.731 1.00 0.00 C ATOM 363 C HIS A 26 -1.789 12.682 -3.760 1.00 0.00 C ATOM 364 O HIS A 26 -1.958 12.391 -2.577 1.00 0.00 O ATOM 365 CB HIS A 26 -1.880 10.305 -4.676 1.00 0.00 C ATOM 366 CG HIS A 26 -2.949 10.120 -5.726 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.824 10.601 -7.017 1.00 0.00 N ATOM 368 CD2 HIS A 26 -4.163 9.501 -5.662 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.919 10.281 -7.691 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.748 9.600 -6.849 1.00 0.00 N ATOM 0 H HIS A 26 0.478 11.376 -3.487 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.334 12.045 -5.742 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.132 9.520 -4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.327 10.177 -3.690 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.578 9.013 -4.792 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.120 10.518 -8.725 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.666 9.228 -7.092 1.00 0.00 H new ATOM 378 N THR A 27 -2.100 13.852 -4.297 1.00 0.00 N ATOM 379 CA THR A 27 -2.684 14.913 -3.494 1.00 0.00 C ATOM 380 C THR A 27 -4.211 14.823 -3.520 1.00 0.00 C ATOM 381 O THR A 27 -4.860 14.918 -2.480 1.00 0.00 O ATOM 382 CB THR A 27 -2.145 16.248 -4.010 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.302 16.163 -5.424 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.634 16.387 -3.811 1.00 0.00 C ATOM 0 H THR A 27 -1.959 14.089 -5.279 1.00 0.00 H new ATOM 0 HA THR A 27 -2.402 14.816 -2.446 1.00 0.00 H new ATOM 0 HB THR A 27 -2.655 17.066 -3.500 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.978 16.990 -5.839 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.304 17.352 -4.195 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.399 16.319 -2.749 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.121 15.589 -4.348 1.00 0.00 H new ATOM 392 N ARG A 28 -4.740 14.640 -4.721 1.00 0.00 N ATOM 393 CA ARG A 28 -6.179 14.537 -4.897 1.00 0.00 C ATOM 394 C ARG A 28 -6.551 13.146 -5.414 1.00 0.00 C ATOM 395 O ARG A 28 -6.581 12.916 -6.622 1.00 0.00 O ATOM 396 CB ARG A 28 -6.692 15.592 -5.878 1.00 0.00 C ATOM 397 CG ARG A 28 -7.179 16.839 -5.137 1.00 0.00 C ATOM 398 CD ARG A 28 -7.578 17.941 -6.121 1.00 0.00 C ATOM 399 NE ARG A 28 -8.982 18.344 -5.887 1.00 0.00 N ATOM 400 CZ ARG A 28 -9.377 19.150 -4.892 1.00 0.00 C ATOM 401 NH1 ARG A 28 -8.475 19.643 -4.032 1.00 0.00 N ATOM 402 NH2 ARG A 28 -10.673 19.462 -4.756 1.00 0.00 N ATOM 0 H ARG A 28 -4.198 14.560 -5.582 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.645 14.705 -3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.898 15.865 -6.573 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.506 15.176 -6.472 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.031 16.583 -4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.393 17.204 -4.476 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.919 18.801 -6.003 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.459 17.587 -7.145 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.694 17.986 -6.523 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.489 19.405 -4.135 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.775 20.257 -3.274 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.359 19.086 -5.410 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.973 20.076 -3.998 1.00 0.00 H new ATOM 416 N PRO A 29 -6.833 12.230 -4.449 1.00 0.00 N ATOM 417 CA PRO A 29 -7.203 10.868 -4.794 1.00 0.00 C ATOM 418 C PRO A 29 -8.638 10.806 -5.321 1.00 0.00 C ATOM 419 O PRO A 29 -9.357 11.803 -5.294 1.00 0.00 O ATOM 420 CB PRO A 29 -7.004 10.070 -3.516 1.00 0.00 C ATOM 421 CG PRO A 29 -6.979 11.089 -2.388 1.00 0.00 C ATOM 422 CD PRO A 29 -6.808 12.466 -3.008 1.00 0.00 C ATOM 0 HA PRO A 29 -6.595 10.459 -5.601 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.811 9.351 -3.375 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.074 9.503 -3.551 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.902 11.042 -1.811 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.161 10.876 -1.699 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.609 13.140 -2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.870 12.926 -2.698 1.00 0.00 H new ATOM 430 N LYS A 30 -9.012 9.623 -5.788 1.00 0.00 N ATOM 431 CA LYS A 30 -10.349 9.418 -6.320 1.00 0.00 C ATOM 432 C LYS A 30 -11.377 9.675 -5.217 1.00 0.00 C ATOM 433 O LYS A 30 -11.013 9.892 -4.062 1.00 0.00 O ATOM 434 CB LYS A 30 -10.464 8.032 -6.957 1.00 0.00 C ATOM 435 CG LYS A 30 -10.619 8.138 -8.476 1.00 0.00 C ATOM 436 CD LYS A 30 -10.837 6.760 -9.103 1.00 0.00 C ATOM 437 CE LYS A 30 -11.426 6.884 -10.509 1.00 0.00 C ATOM 438 NZ LYS A 30 -12.847 7.295 -10.442 1.00 0.00 N ATOM 0 H LYS A 30 -8.413 8.798 -5.809 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.555 10.130 -7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.578 7.443 -6.718 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.320 7.504 -6.536 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.461 8.787 -8.715 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.729 8.600 -8.904 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.889 6.223 -9.148 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.507 6.173 -8.475 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.857 7.614 -11.085 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.341 5.931 -11.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.317 7.069 -11.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.319 6.786 -9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.904 8.319 -10.270 1.00 0.00 H new ATOM 452 N PRO A 31 -12.675 9.642 -5.622 1.00 0.00 N ATOM 453 CA PRO A 31 -13.759 9.869 -4.681 1.00 0.00 C ATOM 454 C PRO A 31 -13.971 8.647 -3.785 1.00 0.00 C ATOM 455 O PRO A 31 -14.705 7.728 -4.145 1.00 0.00 O ATOM 456 CB PRO A 31 -14.968 10.189 -5.544 1.00 0.00 C ATOM 457 CG PRO A 31 -14.635 9.677 -6.936 1.00 0.00 C ATOM 458 CD PRO A 31 -13.143 9.388 -6.981 1.00 0.00 C ATOM 0 HA PRO A 31 -13.552 10.686 -3.990 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.864 9.706 -5.155 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.164 11.261 -5.559 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.206 8.775 -7.158 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.903 10.417 -7.690 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.948 8.358 -7.281 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.637 10.031 -7.701 1.00 0.00 H new ATOM 466 N GLY A 32 -13.316 8.677 -2.634 1.00 0.00 N ATOM 467 CA GLY A 32 -13.424 7.583 -1.683 1.00 0.00 C ATOM 468 C GLY A 32 -12.081 6.870 -1.512 1.00 0.00 C ATOM 469 O GLY A 32 -12.034 5.726 -1.064 1.00 0.00 O ATOM 0 H GLY A 32 -12.709 9.441 -2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.762 7.966 -0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.176 6.872 -2.025 1.00 0.00 H new ATOM 473 N GLU A 33 -11.021 7.577 -1.879 1.00 0.00 N ATOM 474 CA GLU A 33 -9.681 7.026 -1.772 1.00 0.00 C ATOM 475 C GLU A 33 -8.852 7.835 -0.773 1.00 0.00 C ATOM 476 O GLU A 33 -9.322 8.840 -0.241 1.00 0.00 O ATOM 477 CB GLU A 33 -8.997 6.978 -3.140 1.00 0.00 C ATOM 478 CG GLU A 33 -9.441 5.747 -3.932 1.00 0.00 C ATOM 479 CD GLU A 33 -8.749 5.694 -5.296 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.835 6.521 -5.501 1.00 0.00 O ATOM 481 OE2 GLU A 33 -9.151 4.827 -6.102 1.00 0.00 O ATOM 0 H GLU A 33 -11.064 8.526 -2.250 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.759 6.003 -1.405 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.235 7.881 -3.701 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.915 6.960 -3.009 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.209 4.844 -3.367 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.522 5.769 -4.069 1.00 0.00 H new ATOM 488 N LEU A 34 -7.633 7.367 -0.547 1.00 0.00 N ATOM 489 CA LEU A 34 -6.735 8.035 0.379 1.00 0.00 C ATOM 490 C LEU A 34 -5.715 8.858 -0.410 1.00 0.00 C ATOM 491 O LEU A 34 -5.485 8.601 -1.591 1.00 0.00 O ATOM 492 CB LEU A 34 -6.100 7.022 1.334 1.00 0.00 C ATOM 493 CG LEU A 34 -4.737 7.408 1.912 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.891 8.405 3.062 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.948 6.167 2.332 1.00 0.00 C ATOM 0 H LEU A 34 -7.247 6.533 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.288 8.731 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.788 6.852 2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.994 6.073 0.808 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.163 7.905 1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.907 8.662 3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.384 9.307 2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.492 7.957 3.854 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.983 6.470 2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.507 5.620 3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.790 5.525 1.465 1.00 0.00 H new ATOM 507 N ALA A 35 -5.132 9.832 0.273 1.00 0.00 N ATOM 508 CA ALA A 35 -4.143 10.695 -0.350 1.00 0.00 C ATOM 509 C ALA A 35 -2.776 10.441 0.290 1.00 0.00 C ATOM 510 O ALA A 35 -2.693 10.084 1.464 1.00 0.00 O ATOM 511 CB ALA A 35 -4.584 12.154 -0.221 1.00 0.00 C ATOM 0 H ALA A 35 -5.326 10.043 1.252 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.056 10.474 -1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.842 12.801 -0.688 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.546 12.288 -0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.679 12.414 0.833 1.00 0.00 H new ATOM 517 N PHE A 36 -1.738 10.634 -0.511 1.00 0.00 N ATOM 518 CA PHE A 36 -0.380 10.431 -0.038 1.00 0.00 C ATOM 519 C PHE A 36 0.624 11.189 -0.909 1.00 0.00 C ATOM 520 O PHE A 36 0.271 11.690 -1.976 1.00 0.00 O ATOM 521 CB PHE A 36 -0.092 8.931 -0.137 1.00 0.00 C ATOM 522 CG PHE A 36 -0.366 8.335 -1.519 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.592 8.384 -2.483 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.568 7.756 -1.783 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.337 7.830 -3.766 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.823 7.203 -3.066 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.865 7.252 -4.030 1.00 0.00 C ATOM 0 H PHE A 36 -1.811 10.929 -1.485 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.283 10.798 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.951 8.754 0.123 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.698 8.406 0.601 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.546 8.844 -2.273 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.328 7.717 -1.017 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.098 7.868 -4.532 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.778 6.744 -3.276 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.059 6.832 -5.006 1.00 0.00 H new ATOM 537 N ARG A 37 1.854 11.251 -0.421 1.00 0.00 N ATOM 538 CA ARG A 37 2.911 11.940 -1.142 1.00 0.00 C ATOM 539 C ARG A 37 3.970 10.942 -1.614 1.00 0.00 C ATOM 540 O ARG A 37 3.835 9.739 -1.395 1.00 0.00 O ATOM 541 CB ARG A 37 3.576 13.000 -0.262 1.00 0.00 C ATOM 542 CG ARG A 37 2.705 14.254 -0.160 1.00 0.00 C ATOM 543 CD ARG A 37 2.779 15.079 -1.446 1.00 0.00 C ATOM 544 NE ARG A 37 2.963 16.511 -1.119 1.00 0.00 N ATOM 545 CZ ARG A 37 3.211 17.463 -2.028 1.00 0.00 C ATOM 546 NH1 ARG A 37 3.305 17.142 -3.326 1.00 0.00 N ATOM 547 NH2 ARG A 37 3.365 18.736 -1.640 1.00 0.00 N ATOM 0 H ARG A 37 2.142 10.836 0.465 1.00 0.00 H new ATOM 0 HA ARG A 37 2.459 12.430 -2.004 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.752 12.593 0.734 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.550 13.262 -0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.671 13.968 0.034 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.032 14.860 0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.606 14.730 -2.065 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.867 14.944 -2.027 1.00 0.00 H new ATOM 0 HE ARG A 37 2.897 16.790 -0.140 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.188 16.173 -3.621 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.494 17.867 -4.018 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.293 18.980 -0.652 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.554 19.461 -2.332 1.00 0.00 H new ATOM 561 N LYS A 38 4.999 11.478 -2.253 1.00 0.00 N ATOM 562 CA LYS A 38 6.080 10.649 -2.759 1.00 0.00 C ATOM 563 C LYS A 38 6.925 10.149 -1.585 1.00 0.00 C ATOM 564 O LYS A 38 7.048 10.832 -0.569 1.00 0.00 O ATOM 565 CB LYS A 38 6.885 11.405 -3.818 1.00 0.00 C ATOM 566 CG LYS A 38 7.703 10.439 -4.678 1.00 0.00 C ATOM 567 CD LYS A 38 8.829 11.174 -5.408 1.00 0.00 C ATOM 568 CE LYS A 38 9.882 10.190 -5.922 1.00 0.00 C ATOM 569 NZ LYS A 38 10.495 10.693 -7.171 1.00 0.00 N ATOM 0 H LYS A 38 5.107 12.476 -2.432 1.00 0.00 H new ATOM 0 HA LYS A 38 5.681 9.769 -3.264 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.210 11.979 -4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.551 12.119 -3.333 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.124 9.654 -4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.052 9.952 -5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.417 11.741 -6.243 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.296 11.893 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.652 10.044 -5.165 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.423 9.218 -6.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.207 10.013 -7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.759 10.809 -7.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.950 11.610 -6.989 1.00 0.00 H new ATOM 583 N GLY A 39 7.486 8.962 -1.764 1.00 0.00 N ATOM 584 CA GLY A 39 8.316 8.363 -0.733 1.00 0.00 C ATOM 585 C GLY A 39 7.614 8.401 0.626 1.00 0.00 C ATOM 586 O GLY A 39 8.190 8.855 1.614 1.00 0.00 O ATOM 0 H GLY A 39 7.382 8.399 -2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.545 7.331 -0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.266 8.895 -0.671 1.00 0.00 H new ATOM 590 N ASP A 40 6.380 7.918 0.633 1.00 0.00 N ATOM 591 CA ASP A 40 5.594 7.891 1.855 1.00 0.00 C ATOM 592 C ASP A 40 5.529 6.456 2.382 1.00 0.00 C ATOM 593 O ASP A 40 5.318 5.518 1.616 1.00 0.00 O ATOM 594 CB ASP A 40 4.162 8.366 1.599 1.00 0.00 C ATOM 595 CG ASP A 40 3.944 9.872 1.752 1.00 0.00 C ATOM 596 OD1 ASP A 40 4.668 10.624 1.063 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.058 10.239 2.554 1.00 0.00 O ATOM 0 H ASP A 40 5.905 7.542 -0.188 1.00 0.00 H new ATOM 0 HA ASP A 40 6.070 8.554 2.578 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.873 8.073 0.590 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.494 7.846 2.286 1.00 0.00 H new ATOM 602 N VAL A 41 5.713 6.331 3.689 1.00 0.00 N ATOM 603 CA VAL A 41 5.678 5.027 4.328 1.00 0.00 C ATOM 604 C VAL A 41 4.243 4.713 4.758 1.00 0.00 C ATOM 605 O VAL A 41 3.535 5.588 5.253 1.00 0.00 O ATOM 606 CB VAL A 41 6.673 4.986 5.489 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.537 3.684 6.282 1.00 0.00 C ATOM 608 CG2 VAL A 41 8.106 5.177 4.990 1.00 0.00 C ATOM 0 H VAL A 41 5.887 7.112 4.322 1.00 0.00 H new ATOM 0 HA VAL A 41 5.985 4.250 3.628 1.00 0.00 H new ATOM 0 HB VAL A 41 6.439 5.813 6.160 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.256 3.680 7.102 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.527 3.607 6.685 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.731 2.836 5.625 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.793 5.144 5.835 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.356 4.382 4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.192 6.142 4.491 1.00 0.00 H new ATOM 618 N VAL A 42 3.858 3.462 4.554 1.00 0.00 N ATOM 619 CA VAL A 42 2.521 3.022 4.914 1.00 0.00 C ATOM 620 C VAL A 42 2.564 1.544 5.306 1.00 0.00 C ATOM 621 O VAL A 42 3.521 0.840 4.987 1.00 0.00 O ATOM 622 CB VAL A 42 1.549 3.309 3.769 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.083 4.766 3.797 1.00 0.00 C ATOM 624 CG2 VAL A 42 2.176 2.960 2.417 1.00 0.00 C ATOM 0 H VAL A 42 4.449 2.739 4.144 1.00 0.00 H new ATOM 0 HA VAL A 42 2.156 3.577 5.778 1.00 0.00 H new ATOM 0 HB VAL A 42 0.673 2.675 3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.393 4.943 2.972 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.579 4.969 4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 42 1.945 5.426 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.464 3.173 1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.076 3.556 2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.435 1.901 2.398 1.00 0.00 H new ATOM 634 N THR A 43 1.514 1.116 5.993 1.00 0.00 N ATOM 635 CA THR A 43 1.420 -0.266 6.431 1.00 0.00 C ATOM 636 C THR A 43 0.215 -0.950 5.782 1.00 0.00 C ATOM 637 O THR A 43 -0.885 -0.401 5.775 1.00 0.00 O ATOM 638 CB THR A 43 1.373 -0.275 7.961 1.00 0.00 C ATOM 639 OG1 THR A 43 2.684 0.126 8.351 1.00 0.00 O ATOM 640 CG2 THR A 43 1.228 -1.686 8.534 1.00 0.00 C ATOM 0 H THR A 43 0.722 1.702 6.257 1.00 0.00 H new ATOM 0 HA THR A 43 2.290 -0.841 6.115 1.00 0.00 H new ATOM 0 HB THR A 43 0.542 0.342 8.302 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.742 0.149 9.329 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.200 -1.636 9.622 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.305 -2.134 8.167 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.076 -2.295 8.221 1.00 0.00 H new ATOM 648 N ILE A 44 0.464 -2.140 5.254 1.00 0.00 N ATOM 649 CA ILE A 44 -0.587 -2.905 4.604 1.00 0.00 C ATOM 650 C ILE A 44 -1.603 -3.360 5.653 1.00 0.00 C ATOM 651 O ILE A 44 -1.275 -4.146 6.540 1.00 0.00 O ATOM 652 CB ILE A 44 0.012 -4.053 3.789 1.00 0.00 C ATOM 653 CG1 ILE A 44 0.871 -3.520 2.640 1.00 0.00 C ATOM 654 CG2 ILE A 44 -1.080 -5.003 3.295 1.00 0.00 C ATOM 655 CD1 ILE A 44 -0.003 -2.969 1.512 1.00 0.00 C ATOM 0 H ILE A 44 1.378 -2.593 5.263 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.124 -2.283 3.888 1.00 0.00 H new ATOM 0 HB ILE A 44 0.668 -4.629 4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.532 -2.736 3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.506 -4.318 2.256 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.627 -5.810 2.719 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.612 -5.422 4.149 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.781 -4.456 2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.632 -2.597 0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.645 -3.762 1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.619 -2.155 1.894 1.00 0.00 H new ATOM 667 N LEU A 45 -2.817 -2.846 5.517 1.00 0.00 N ATOM 668 CA LEU A 45 -3.883 -3.190 6.442 1.00 0.00 C ATOM 669 C LEU A 45 -4.576 -4.468 5.962 1.00 0.00 C ATOM 670 O LEU A 45 -4.576 -5.479 6.663 1.00 0.00 O ATOM 671 CB LEU A 45 -4.835 -2.007 6.626 1.00 0.00 C ATOM 672 CG LEU A 45 -4.176 -0.649 6.880 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.048 0.491 6.349 1.00 0.00 C ATOM 674 CD2 LEU A 45 -3.839 -0.472 8.361 1.00 0.00 C ATOM 0 H LEU A 45 -3.086 -2.194 4.780 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.476 -3.399 7.431 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.458 -1.925 5.735 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.500 -2.228 7.461 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.235 -0.617 6.330 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.557 1.445 6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.193 0.368 5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.016 0.473 6.851 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.372 0.501 8.514 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.753 -0.533 8.952 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.152 -1.258 8.674 1.00 0.00 H new ATOM 686 N GLU A 46 -5.149 -4.380 4.771 1.00 0.00 N ATOM 687 CA GLU A 46 -5.844 -5.517 4.190 1.00 0.00 C ATOM 688 C GLU A 46 -5.715 -5.494 2.666 1.00 0.00 C ATOM 689 O GLU A 46 -6.053 -4.500 2.025 1.00 0.00 O ATOM 690 CB GLU A 46 -7.313 -5.538 4.616 1.00 0.00 C ATOM 691 CG GLU A 46 -7.665 -6.858 5.305 1.00 0.00 C ATOM 692 CD GLU A 46 -7.915 -6.647 6.800 1.00 0.00 C ATOM 693 OE1 GLU A 46 -8.491 -5.590 7.135 1.00 0.00 O ATOM 694 OE2 GLU A 46 -7.523 -7.548 7.573 1.00 0.00 O ATOM 0 H GLU A 46 -5.147 -3.540 4.192 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.380 -6.431 4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.511 -4.706 5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.951 -5.398 3.743 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.553 -7.289 4.842 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.854 -7.573 5.166 1.00 0.00 H new ATOM 784 N TRP A 53 -5.548 -2.843 -5.812 1.00 0.00 N ATOM 785 CA TRP A 53 -5.284 -1.804 -4.831 1.00 0.00 C ATOM 786 C TRP A 53 -4.923 -2.483 -3.509 1.00 0.00 C ATOM 787 O TRP A 53 -5.191 -3.669 -3.322 1.00 0.00 O ATOM 788 CB TRP A 53 -6.475 -0.851 -4.708 1.00 0.00 C ATOM 789 CG TRP A 53 -6.754 -0.036 -5.972 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.103 -0.487 -7.184 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.691 1.400 -6.100 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.270 0.549 -8.081 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.011 1.733 -7.400 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.374 2.386 -5.148 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.045 3.053 -7.868 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.413 3.699 -5.631 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.733 4.051 -6.937 1.00 0.00 C ATOM 0 HA TRP A 53 -4.445 -1.182 -5.144 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.365 -1.429 -4.457 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.295 -0.166 -3.879 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.237 -1.530 -7.429 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.535 0.462 -9.062 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.121 2.149 -4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.298 3.288 -8.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.178 4.495 -4.940 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.741 5.090 -7.232 1.00 0.00 H new ATOM 808 N TYR A 54 -4.320 -1.702 -2.624 1.00 0.00 N ATOM 809 CA TYR A 54 -3.919 -2.213 -1.325 1.00 0.00 C ATOM 810 C TYR A 54 -4.308 -1.242 -0.209 1.00 0.00 C ATOM 811 O TYR A 54 -3.909 -0.078 -0.227 1.00 0.00 O ATOM 812 CB TYR A 54 -2.394 -2.333 -1.371 1.00 0.00 C ATOM 813 CG TYR A 54 -1.891 -3.669 -1.921 1.00 0.00 C ATOM 814 CD1 TYR A 54 -1.752 -4.754 -1.078 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.576 -3.790 -3.259 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.279 -6.011 -1.596 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.103 -5.048 -3.777 1.00 0.00 C ATOM 818 CZ TYR A 54 -0.977 -6.097 -2.919 1.00 0.00 C ATOM 819 OH TYR A 54 -0.530 -7.284 -3.408 1.00 0.00 O ATOM 0 H TYR A 54 -4.100 -0.719 -2.782 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.408 -3.166 -1.121 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -1.995 -1.526 -1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -1.998 -2.194 -0.365 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.998 -4.659 -0.031 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.684 -2.941 -3.918 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.166 -6.867 -0.948 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.854 -5.156 -4.822 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.355 -7.197 -4.368 1.00 0.00 H new ATOM 829 N ARG A 55 -5.083 -1.755 0.735 1.00 0.00 N ATOM 830 CA ARG A 55 -5.531 -0.947 1.857 1.00 0.00 C ATOM 831 C ARG A 55 -4.400 -0.776 2.873 1.00 0.00 C ATOM 832 O ARG A 55 -4.058 -1.715 3.590 1.00 0.00 O ATOM 833 CB ARG A 55 -6.737 -1.586 2.549 1.00 0.00 C ATOM 834 CG ARG A 55 -7.273 -0.683 3.661 1.00 0.00 C ATOM 835 CD ARG A 55 -8.780 -0.872 3.843 1.00 0.00 C ATOM 836 NE ARG A 55 -9.194 -0.386 5.178 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.463 -0.131 5.524 1.00 0.00 C ATOM 838 NH1 ARG A 55 -11.450 -0.314 4.636 1.00 0.00 N ATOM 839 NH2 ARG A 55 -10.746 0.307 6.759 1.00 0.00 N ATOM 0 H ARG A 55 -5.412 -2.720 0.746 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.824 0.028 1.467 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.523 -1.774 1.818 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.452 -2.552 2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.759 -0.908 4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.060 0.359 3.422 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.319 -0.330 3.066 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.038 -1.925 3.734 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.468 -0.236 5.878 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.235 -0.648 3.696 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.416 -0.120 4.900 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.995 0.446 7.435 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.712 0.501 7.022 1.00 0.00 H new ATOM 853 N VAL A 56 -3.852 0.430 2.902 1.00 0.00 N ATOM 854 CA VAL A 56 -2.766 0.736 3.818 1.00 0.00 C ATOM 855 C VAL A 56 -3.152 1.946 4.672 1.00 0.00 C ATOM 856 O VAL A 56 -4.160 2.600 4.409 1.00 0.00 O ATOM 857 CB VAL A 56 -1.466 0.944 3.039 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.190 -0.238 2.107 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.499 2.260 2.259 1.00 0.00 C ATOM 0 H VAL A 56 -4.139 1.206 2.306 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.591 -0.099 4.496 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.650 1.001 3.759 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.260 -0.065 1.565 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.103 -1.152 2.695 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.010 -0.340 1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.563 2.384 1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.330 2.244 1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.627 3.091 2.953 1.00 0.00 H new ATOM 869 N LYS A 57 -2.329 2.207 5.676 1.00 0.00 N ATOM 870 CA LYS A 57 -2.571 3.327 6.570 1.00 0.00 C ATOM 871 C LYS A 57 -1.486 4.385 6.360 1.00 0.00 C ATOM 872 O LYS A 57 -0.296 4.074 6.387 1.00 0.00 O ATOM 873 CB LYS A 57 -2.686 2.843 8.017 1.00 0.00 C ATOM 874 CG LYS A 57 -3.271 3.934 8.916 1.00 0.00 C ATOM 875 CD LYS A 57 -2.584 3.946 10.282 1.00 0.00 C ATOM 876 CE LYS A 57 -3.159 5.047 11.175 1.00 0.00 C ATOM 877 NZ LYS A 57 -2.387 5.150 12.434 1.00 0.00 N ATOM 0 H LYS A 57 -1.494 1.662 5.891 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.526 3.799 6.339 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.318 1.956 8.058 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.703 2.552 8.386 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.153 4.906 8.437 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.341 3.769 9.045 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.711 2.977 10.765 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.513 4.100 10.153 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.135 6.001 10.648 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.204 4.833 11.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.791 5.902 13.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.432 4.245 12.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.396 5.376 12.216 1.00 0.00 H new ATOM 891 N HIS A 58 -1.935 5.615 6.156 1.00 0.00 N ATOM 892 CA HIS A 58 -1.017 6.721 5.941 1.00 0.00 C ATOM 893 C HIS A 58 -0.453 7.188 7.285 1.00 0.00 C ATOM 894 O HIS A 58 -1.206 7.572 8.178 1.00 0.00 O ATOM 895 CB HIS A 58 -1.697 7.847 5.160 1.00 0.00 C ATOM 896 CG HIS A 58 -0.751 8.666 4.315 1.00 0.00 C ATOM 897 ND1 HIS A 58 -0.228 9.877 4.734 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.240 8.435 3.071 1.00 0.00 C ATOM 899 CE1 HIS A 58 0.561 10.345 3.777 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.552 9.450 2.748 1.00 0.00 N ATOM 0 H HIS A 58 -2.922 5.870 6.135 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.178 6.389 5.330 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.464 7.417 4.516 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.205 8.508 5.863 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.445 7.573 2.454 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.114 11.272 3.807 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.069 9.545 1.874 1.00 0.00 H new ATOM 908 N HIS A 59 0.867 7.139 7.385 1.00 0.00 N ATOM 909 CA HIS A 59 1.540 7.552 8.605 1.00 0.00 C ATOM 910 C HIS A 59 1.270 9.035 8.863 1.00 0.00 C ATOM 911 O HIS A 59 0.846 9.412 9.954 1.00 0.00 O ATOM 912 CB HIS A 59 3.033 7.224 8.538 1.00 0.00 C ATOM 913 CG HIS A 59 3.735 7.283 9.874 1.00 0.00 C ATOM 914 ND1 HIS A 59 4.876 6.552 10.155 1.00 0.00 N ATOM 915 CD2 HIS A 59 3.446 7.993 11.002 1.00 0.00 C ATOM 916 CE1 HIS A 59 5.248 6.818 11.398 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.360 7.710 11.922 1.00 0.00 N ATOM 0 H HIS A 59 1.488 6.820 6.642 1.00 0.00 H new ATOM 0 HA HIS A 59 1.142 6.994 9.452 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.157 6.226 8.118 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.517 7.920 7.853 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.614 8.671 11.126 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.105 6.401 11.907 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.393 8.096 12.865 1.00 0.00 H new ATOM 925 N THR A 60 1.526 9.837 7.840 1.00 0.00 N ATOM 926 CA THR A 60 1.316 11.271 7.942 1.00 0.00 C ATOM 927 C THR A 60 -0.167 11.579 8.157 1.00 0.00 C ATOM 928 O THR A 60 -0.550 12.110 9.199 1.00 0.00 O ATOM 929 CB THR A 60 1.896 11.925 6.687 1.00 0.00 C ATOM 930 OG1 THR A 60 3.304 11.920 6.911 1.00 0.00 O ATOM 931 CG2 THR A 60 1.542 13.410 6.582 1.00 0.00 C ATOM 0 H THR A 60 1.877 9.521 6.936 1.00 0.00 H new ATOM 0 HA THR A 60 1.831 11.685 8.809 1.00 0.00 H new ATOM 0 HB THR A 60 1.530 11.401 5.804 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.759 12.325 6.143 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.978 13.825 5.673 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.459 13.524 6.549 1.00 0.00 H new ATOM 0 HG23 THR A 60 1.937 13.940 7.449 1.00 0.00 H new ATOM 939 N SER A 61 -0.962 11.232 7.156 1.00 0.00 N ATOM 940 CA SER A 61 -2.394 11.464 7.222 1.00 0.00 C ATOM 941 C SER A 61 -2.981 10.769 8.452 1.00 0.00 C ATOM 942 O SER A 61 -3.541 11.423 9.331 1.00 0.00 O ATOM 943 CB SER A 61 -3.092 10.973 5.952 1.00 0.00 C ATOM 944 OG SER A 61 -3.654 12.046 5.202 1.00 0.00 O ATOM 0 H SER A 61 -0.641 10.791 6.294 1.00 0.00 H new ATOM 0 HA SER A 61 -2.562 12.538 7.304 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.377 10.433 5.331 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.878 10.268 6.220 1.00 0.00 H new ATOM 0 HG SER A 61 -4.089 11.691 4.399 1.00 0.00 H new ATOM 950 N GLY A 62 -2.832 9.453 8.476 1.00 0.00 N ATOM 951 CA GLY A 62 -3.340 8.662 9.584 1.00 0.00 C ATOM 952 C GLY A 62 -4.700 8.050 9.243 1.00 0.00 C ATOM 953 O GLY A 62 -5.451 7.660 10.135 1.00 0.00 O ATOM 0 H GLY A 62 -2.367 8.914 7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.631 7.870 9.825 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.431 9.289 10.471 1.00 0.00 H new ATOM 957 N GLN A 63 -4.975 7.983 7.948 1.00 0.00 N ATOM 958 CA GLN A 63 -6.231 7.424 7.478 1.00 0.00 C ATOM 959 C GLN A 63 -5.987 6.090 6.771 1.00 0.00 C ATOM 960 O GLN A 63 -4.849 5.632 6.678 1.00 0.00 O ATOM 961 CB GLN A 63 -6.958 8.407 6.558 1.00 0.00 C ATOM 962 CG GLN A 63 -6.975 9.813 7.161 1.00 0.00 C ATOM 963 CD GLN A 63 -7.182 10.873 6.077 1.00 0.00 C ATOM 964 OE1 GLN A 63 -8.214 10.943 5.430 1.00 0.00 O ATOM 965 NE2 GLN A 63 -6.146 11.691 5.916 1.00 0.00 N ATOM 0 H GLN A 63 -4.349 8.307 7.210 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.871 7.243 8.341 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -6.467 8.431 5.585 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.980 8.067 6.391 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.771 9.885 7.902 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -6.036 10.000 7.683 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -5.312 11.577 6.492 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -6.186 12.433 5.217 1.00 0.00 H new ATOM 974 N GLU A 64 -7.073 5.503 6.291 1.00 0.00 N ATOM 975 CA GLU A 64 -6.991 4.230 5.595 1.00 0.00 C ATOM 976 C GLU A 64 -7.768 4.294 4.279 1.00 0.00 C ATOM 977 O GLU A 64 -8.981 4.495 4.278 1.00 0.00 O ATOM 978 CB GLU A 64 -7.501 3.089 6.478 1.00 0.00 C ATOM 979 CG GLU A 64 -6.814 3.104 7.845 1.00 0.00 C ATOM 980 CD GLU A 64 -7.582 2.248 8.854 1.00 0.00 C ATOM 981 OE1 GLU A 64 -7.881 1.087 8.502 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.852 2.774 9.955 1.00 0.00 O ATOM 0 H GLU A 64 -8.015 5.886 6.370 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.944 4.029 5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.579 3.179 6.608 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.318 2.134 5.986 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.794 2.731 7.748 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.745 4.129 8.210 1.00 0.00 H new ATOM 989 N GLY A 65 -7.036 4.119 3.188 1.00 0.00 N ATOM 990 CA GLY A 65 -7.641 4.154 1.867 1.00 0.00 C ATOM 991 C GLY A 65 -6.885 3.248 0.894 1.00 0.00 C ATOM 992 O GLY A 65 -5.745 2.866 1.153 1.00 0.00 O ATOM 0 H GLY A 65 -6.030 3.953 3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.682 3.837 1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.642 5.177 1.491 1.00 0.00 H new ATOM 996 N LEU A 66 -7.550 2.930 -0.207 1.00 0.00 N ATOM 997 CA LEU A 66 -6.955 2.075 -1.221 1.00 0.00 C ATOM 998 C LEU A 66 -5.750 2.787 -1.838 1.00 0.00 C ATOM 999 O LEU A 66 -5.723 4.014 -1.918 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.008 1.647 -2.245 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.085 0.686 -1.739 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -8.476 -0.663 -1.349 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -9.880 1.309 -0.590 1.00 0.00 C ATOM 0 H LEU A 66 -8.495 3.249 -0.419 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.586 1.152 -0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.499 2.542 -2.627 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.498 1.179 -3.087 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.787 0.500 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.263 -1.328 -0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -7.991 -1.108 -2.218 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -7.740 -0.515 -0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -10.639 0.605 -0.249 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.206 1.543 0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -10.362 2.224 -0.935 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.782 1.986 -2.258 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.576 2.524 -2.866 1.00 0.00 C ATOM 1017 C LEU A 67 -3.214 1.689 -4.095 1.00 0.00 C ATOM 1018 O LEU A 67 -3.186 0.461 -4.030 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.452 2.618 -1.833 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.489 3.796 -1.995 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.357 3.725 -0.968 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.959 3.878 -3.428 1.00 0.00 C ATOM 0 H LEU A 67 -4.808 0.969 -2.189 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.745 3.544 -3.212 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.901 2.675 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.874 1.694 -1.869 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.040 4.716 -1.803 1.00 0.00 H new ATOM 0 HD11 LEU A 67 0.313 4.574 -1.105 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -0.776 3.753 0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.200 2.798 -1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.277 4.724 -3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.429 2.958 -3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.793 4.011 -4.117 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.944 2.388 -5.188 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.584 1.726 -6.430 1.00 0.00 C ATOM 1036 C ALA A 68 -1.550 0.637 -6.142 1.00 0.00 C ATOM 1037 O ALA A 68 -0.475 0.920 -5.616 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.074 2.764 -7.433 1.00 0.00 C ATOM 0 H ALA A 68 -2.967 3.406 -5.239 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.455 1.244 -6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -1.804 2.267 -8.365 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -2.856 3.498 -7.626 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.198 3.267 -7.023 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.911 -0.587 -6.498 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.027 -1.720 -6.284 1.00 0.00 C ATOM 1046 C ALA A 69 0.182 -1.602 -7.214 1.00 0.00 C ATOM 1047 O ALA A 69 1.164 -2.326 -7.057 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.804 -3.021 -6.500 1.00 0.00 C ATOM 0 H ALA A 69 -2.804 -0.819 -6.933 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.655 -1.728 -5.260 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.141 -3.871 -6.340 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.634 -3.070 -5.796 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.190 -3.049 -7.519 1.00 0.00 H new ATOM 1054 N GLY A 70 0.071 -0.684 -8.163 1.00 0.00 N ATOM 1055 CA GLY A 70 1.142 -0.461 -9.118 1.00 0.00 C ATOM 1056 C GLY A 70 1.923 0.810 -8.780 1.00 0.00 C ATOM 1057 O GLY A 70 2.902 1.138 -9.448 1.00 0.00 O ATOM 0 H GLY A 70 -0.745 -0.086 -8.291 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.817 -1.317 -9.119 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.727 -0.381 -10.123 1.00 0.00 H new ATOM 1061 N ALA A 71 1.461 1.492 -7.742 1.00 0.00 N ATOM 1062 CA ALA A 71 2.104 2.720 -7.306 1.00 0.00 C ATOM 1063 C ALA A 71 2.784 2.483 -5.956 1.00 0.00 C ATOM 1064 O ALA A 71 3.115 3.434 -5.249 1.00 0.00 O ATOM 1065 CB ALA A 71 1.069 3.845 -7.248 1.00 0.00 C ATOM 0 H ALA A 71 0.649 1.217 -7.190 1.00 0.00 H new ATOM 0 HA ALA A 71 2.875 3.022 -8.015 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.551 4.766 -6.921 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.637 3.993 -8.238 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.281 3.578 -6.544 1.00 0.00 H new ATOM 1071 N LEU A 72 2.974 1.211 -5.640 1.00 0.00 N ATOM 1072 CA LEU A 72 3.608 0.837 -4.388 1.00 0.00 C ATOM 1073 C LEU A 72 4.943 0.150 -4.683 1.00 0.00 C ATOM 1074 O LEU A 72 5.121 -0.436 -5.749 1.00 0.00 O ATOM 1075 CB LEU A 72 2.658 -0.006 -3.535 1.00 0.00 C ATOM 1076 CG LEU A 72 1.483 0.742 -2.901 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.389 -0.230 -2.457 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.958 1.635 -1.753 1.00 0.00 C ATOM 0 H LEU A 72 2.700 0.426 -6.230 1.00 0.00 H new ATOM 0 HA LEU A 72 3.829 1.724 -3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.260 -0.809 -4.156 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.236 -0.476 -2.739 1.00 0.00 H new ATOM 0 HG LEU A 72 1.045 1.394 -3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.434 0.328 -2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.024 -0.786 -3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.796 -0.926 -1.723 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.104 2.155 -1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.435 1.022 -0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.673 2.365 -2.132 1.00 0.00 H new ATOM 1090 N ARG A 73 5.847 0.244 -3.718 1.00 0.00 N ATOM 1091 CA ARG A 73 7.160 -0.361 -3.861 1.00 0.00 C ATOM 1092 C ARG A 73 7.670 -0.849 -2.504 1.00 0.00 C ATOM 1093 O ARG A 73 7.089 -0.531 -1.467 1.00 0.00 O ATOM 1094 CB ARG A 73 8.164 0.633 -4.448 1.00 0.00 C ATOM 1095 CG ARG A 73 8.390 1.810 -3.497 1.00 0.00 C ATOM 1096 CD ARG A 73 9.832 1.831 -2.985 1.00 0.00 C ATOM 1097 NE ARG A 73 10.314 3.227 -2.887 1.00 0.00 N ATOM 1098 CZ ARG A 73 10.794 3.930 -3.921 1.00 0.00 C ATOM 1099 NH1 ARG A 73 10.859 3.373 -5.138 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.208 5.192 -3.739 1.00 0.00 N ATOM 0 H ARG A 73 5.695 0.730 -2.834 1.00 0.00 H new ATOM 0 HA ARG A 73 7.063 -1.206 -4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.111 0.129 -4.640 1.00 0.00 H new ATOM 0 HB3 ARG A 73 7.799 1.001 -5.407 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.169 2.745 -4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.702 1.739 -2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.887 1.349 -2.009 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.474 1.262 -3.658 1.00 0.00 H new ATOM 0 HE ARG A 73 10.278 3.682 -1.975 1.00 0.00 H new ATOM 0 HH11 ARG A 73 10.543 2.413 -5.277 1.00 0.00 H new ATOM 0 HH12 ARG A 73 11.225 3.909 -5.925 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.157 5.617 -2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 73 11.574 5.727 -4.526 1.00 0.00 H new ATOM 1114 N GLU A 74 8.751 -1.614 -2.554 1.00 0.00 N ATOM 1115 CA GLU A 74 9.346 -2.149 -1.341 1.00 0.00 C ATOM 1116 C GLU A 74 10.400 -1.184 -0.796 1.00 0.00 C ATOM 1117 O GLU A 74 11.479 -1.048 -1.371 1.00 0.00 O ATOM 1118 CB GLU A 74 9.946 -3.534 -1.589 1.00 0.00 C ATOM 1119 CG GLU A 74 9.947 -4.370 -0.308 1.00 0.00 C ATOM 1120 CD GLU A 74 11.050 -5.430 -0.346 1.00 0.00 C ATOM 1121 OE1 GLU A 74 12.222 -5.037 -0.166 1.00 0.00 O ATOM 1122 OE2 GLU A 74 10.694 -6.611 -0.554 1.00 0.00 O ATOM 0 H GLU A 74 9.230 -1.876 -3.416 1.00 0.00 H new ATOM 0 HA GLU A 74 8.561 -2.258 -0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.375 -4.048 -2.362 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.965 -3.431 -1.961 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.092 -3.720 0.555 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.978 -4.853 -0.184 1.00 0.00 H new ATOM 1129 N ARG A 75 10.052 -0.538 0.307 1.00 0.00 N ATOM 1130 CA ARG A 75 10.955 0.411 0.936 1.00 0.00 C ATOM 1131 C ARG A 75 12.380 -0.146 0.957 1.00 0.00 C ATOM 1132 O ARG A 75 12.576 -1.353 1.094 1.00 0.00 O ATOM 1133 CB ARG A 75 10.516 0.724 2.368 1.00 0.00 C ATOM 1134 CG ARG A 75 11.296 1.912 2.933 1.00 0.00 C ATOM 1135 CD ARG A 75 10.883 2.201 4.378 1.00 0.00 C ATOM 1136 NE ARG A 75 11.771 3.232 4.961 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.619 3.746 6.189 1.00 0.00 C ATOM 1138 NH1 ARG A 75 10.614 3.329 6.971 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.473 4.678 6.635 1.00 0.00 N ATOM 0 H ARG A 75 9.157 -0.653 0.782 1.00 0.00 H new ATOM 0 HA ARG A 75 10.929 1.330 0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.449 0.944 2.385 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.671 -0.151 2.999 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.365 1.703 2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.119 2.794 2.317 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.848 2.541 4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.935 1.287 4.970 1.00 0.00 H new ATOM 0 HE ARG A 75 12.547 3.572 4.393 1.00 0.00 H new ATOM 0 HH11 ARG A 75 9.964 2.620 6.632 1.00 0.00 H new ATOM 0 HH12 ARG A 75 10.499 3.721 7.906 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.238 4.995 6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.358 5.070 7.570 1.00 0.00 H new