USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 420 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 44 LYS NZ :NH3+ 174:sc= 0 (180deg=0) USER MOD Set 1.2: A 48 MET CE :methyl -160:sc= -0.031 (180deg=-0.546) USER MOD Set 2.1: A 41 GLN : amide:sc= -1.18 K(o=-1.3,f=-2) USER MOD Set 2.2: A 75 MET CE :methyl 155:sc= -0.127 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -170:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -14.9! C(o=-15!,f=-9.4!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 31 TYR OH : rot -49:sc= -0.0496! USER MOD Single : A 46 THR OG1 : rot 49:sc= -4.06! USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -0.343 X(o=-0.34,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.4) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 154:sc= -0.0448 (180deg=-0.298) USER MOD Single : A 70 LYS NZ :NH3+ -147:sc= 0.0108 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 215 N PRO A 18 12.442 -5.170 -2.262 1.00 0.00 N ATOM 216 CA PRO A 18 11.768 -4.402 -3.312 1.00 0.00 C ATOM 217 C PRO A 18 10.396 -3.893 -2.872 1.00 0.00 C ATOM 218 O PRO A 18 9.750 -4.495 -2.013 1.00 0.00 O ATOM 219 CB PRO A 18 11.627 -5.417 -4.445 1.00 0.00 C ATOM 220 CG PRO A 18 12.788 -6.334 -4.270 1.00 0.00 C ATOM 221 CD PRO A 18 13.048 -6.409 -2.787 1.00 0.00 C ATOM 0 HA PRO A 18 12.323 -3.506 -3.588 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.682 -5.956 -4.380 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.649 -4.930 -5.420 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.569 -7.321 -4.677 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.663 -5.958 -4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 18 12.593 -7.296 -2.345 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.115 -6.456 -2.569 1.00 0.00 H new ATOM 229 N PRO A 19 9.934 -2.771 -3.451 1.00 0.00 N ATOM 230 CA PRO A 19 8.634 -2.186 -3.106 1.00 0.00 C ATOM 231 C PRO A 19 7.491 -3.184 -3.255 1.00 0.00 C ATOM 232 O PRO A 19 6.556 -3.193 -2.455 1.00 0.00 O ATOM 233 CB PRO A 19 8.476 -1.043 -4.111 1.00 0.00 C ATOM 234 CG PRO A 19 9.866 -0.699 -4.521 1.00 0.00 C ATOM 235 CD PRO A 19 10.640 -1.986 -4.479 1.00 0.00 C ATOM 0 HA PRO A 19 8.599 -1.864 -2.065 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.876 -1.350 -4.968 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.974 -0.187 -3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.882 -0.266 -5.521 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.300 0.040 -3.847 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.635 -2.491 -5.445 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.684 -1.820 -4.212 1.00 0.00 H new ATOM 243 N GLU A 20 7.573 -4.026 -4.280 1.00 0.00 N ATOM 244 CA GLU A 20 6.545 -5.030 -4.526 1.00 0.00 C ATOM 245 C GLU A 20 6.562 -6.100 -3.440 1.00 0.00 C ATOM 246 O GLU A 20 5.510 -6.608 -3.029 1.00 0.00 O ATOM 247 CB GLU A 20 6.746 -5.674 -5.899 1.00 0.00 C ATOM 248 CG GLU A 20 8.177 -6.118 -6.162 1.00 0.00 C ATOM 249 CD GLU A 20 8.781 -5.452 -7.383 1.00 0.00 C ATOM 250 OE1 GLU A 20 8.342 -5.767 -8.509 1.00 0.00 O ATOM 251 OE2 GLU A 20 9.694 -4.616 -7.212 1.00 0.00 O ATOM 0 H GLU A 20 8.340 -4.033 -4.953 1.00 0.00 H new ATOM 0 HA GLU A 20 5.575 -4.533 -4.507 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.085 -6.537 -5.986 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.447 -4.964 -6.671 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.790 -5.892 -5.289 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.199 -7.200 -6.295 1.00 0.00 H new ATOM 258 N THR A 21 7.763 -6.437 -2.972 1.00 0.00 N ATOM 259 CA THR A 21 7.910 -7.446 -1.932 1.00 0.00 C ATOM 260 C THR A 21 7.235 -6.975 -0.660 1.00 0.00 C ATOM 261 O THR A 21 6.434 -7.696 -0.065 1.00 0.00 O ATOM 262 CB THR A 21 9.391 -7.737 -1.673 1.00 0.00 C ATOM 263 OG1 THR A 21 9.993 -8.326 -2.812 1.00 0.00 O ATOM 264 CG2 THR A 21 9.626 -8.663 -0.499 1.00 0.00 C ATOM 0 H THR A 21 8.640 -6.028 -3.295 1.00 0.00 H new ATOM 0 HA THR A 21 7.433 -8.368 -2.266 1.00 0.00 H new ATOM 0 HB THR A 21 9.838 -6.769 -1.445 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.889 -8.648 -2.579 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.696 -8.826 -0.373 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.218 -8.213 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.133 -9.617 -0.684 1.00 0.00 H new ATOM 272 N GLN A 22 7.519 -5.743 -0.281 1.00 0.00 N ATOM 273 CA GLN A 22 6.885 -5.162 0.890 1.00 0.00 C ATOM 274 C GLN A 22 5.428 -4.939 0.581 1.00 0.00 C ATOM 275 O GLN A 22 4.556 -5.225 1.394 1.00 0.00 O ATOM 276 CB GLN A 22 7.505 -3.820 1.289 1.00 0.00 C ATOM 277 CG GLN A 22 6.612 -3.002 2.229 1.00 0.00 C ATOM 278 CD GLN A 22 5.514 -2.227 1.499 1.00 0.00 C ATOM 279 OE1 GLN A 22 5.798 -1.252 0.803 1.00 0.00 O ATOM 280 NE2 GLN A 22 4.248 -2.653 1.650 1.00 0.00 N ATOM 0 H GLN A 22 8.178 -5.129 -0.761 1.00 0.00 H new ATOM 0 HA GLN A 22 7.025 -5.853 1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.465 -3.999 1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.706 -3.238 0.390 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.152 -3.672 2.956 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.231 -2.301 2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.049 -3.465 2.235 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.486 -2.164 1.180 1.00 0.00 H new ATOM 289 N ARG A 23 5.189 -4.382 -0.607 1.00 0.00 N ATOM 290 CA ARG A 23 3.855 -4.058 -1.065 1.00 0.00 C ATOM 291 C ARG A 23 2.805 -4.864 -0.322 1.00 0.00 C ATOM 292 O ARG A 23 2.309 -4.438 0.714 1.00 0.00 O ATOM 293 CB ARG A 23 3.736 -4.271 -2.575 1.00 0.00 C ATOM 294 CG ARG A 23 2.348 -3.973 -3.108 1.00 0.00 C ATOM 295 CD ARG A 23 1.762 -5.164 -3.852 1.00 0.00 C ATOM 296 NE ARG A 23 1.095 -4.762 -5.089 1.00 0.00 N ATOM 297 CZ ARG A 23 0.820 -5.596 -6.088 1.00 0.00 C ATOM 298 NH1 ARG A 23 1.151 -6.879 -6.001 1.00 0.00 N ATOM 299 NH2 ARG A 23 0.213 -5.147 -7.178 1.00 0.00 N ATOM 0 H ARG A 23 5.924 -4.146 -1.274 1.00 0.00 H new ATOM 0 HA ARG A 23 3.676 -3.004 -0.851 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.459 -3.634 -3.084 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.997 -5.302 -2.813 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.691 -3.702 -2.281 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.392 -3.113 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.556 -5.874 -4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.050 -5.680 -3.207 1.00 0.00 H new ATOM 0 HE ARG A 23 0.824 -3.784 -5.192 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.619 -7.230 -5.165 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.938 -7.514 -6.770 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.043 -4.162 -7.250 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.002 -5.786 -7.944 1.00 0.00 H new ATOM 313 N MET A 24 2.486 -6.035 -0.830 1.00 0.00 N ATOM 314 CA MET A 24 1.499 -6.873 -0.179 1.00 0.00 C ATOM 315 C MET A 24 1.906 -7.191 1.259 1.00 0.00 C ATOM 316 O MET A 24 1.051 -7.323 2.131 1.00 0.00 O ATOM 317 CB MET A 24 1.279 -8.165 -0.968 1.00 0.00 C ATOM 318 CG MET A 24 -0.001 -8.895 -0.597 1.00 0.00 C ATOM 319 SD MET A 24 -0.466 -10.143 -1.813 1.00 0.00 S ATOM 320 CE MET A 24 -2.252 -10.071 -1.704 1.00 0.00 C ATOM 0 H MET A 24 2.889 -6.426 -1.681 1.00 0.00 H new ATOM 0 HA MET A 24 0.561 -6.319 -0.151 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.259 -7.932 -2.033 1.00 0.00 H new ATOM 0 HB3 MET A 24 2.127 -8.830 -0.804 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.125 -9.370 0.376 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.811 -8.172 -0.496 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.688 -10.788 -2.399 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.565 -10.314 -0.688 1.00 0.00 H new ATOM 0 HE3 MET A 24 -2.592 -9.067 -1.958 1.00 0.00 H new ATOM 330 N MET A 25 3.206 -7.345 1.500 1.00 0.00 N ATOM 331 CA MET A 25 3.691 -7.682 2.838 1.00 0.00 C ATOM 332 C MET A 25 3.243 -6.660 3.889 1.00 0.00 C ATOM 333 O MET A 25 2.666 -7.043 4.906 1.00 0.00 O ATOM 334 CB MET A 25 5.218 -7.785 2.831 1.00 0.00 C ATOM 335 CG MET A 25 5.730 -9.215 2.775 1.00 0.00 C ATOM 336 SD MET A 25 5.436 -10.119 4.307 1.00 0.00 S ATOM 337 CE MET A 25 7.020 -9.931 5.122 1.00 0.00 C ATOM 0 H MET A 25 3.936 -7.243 0.795 1.00 0.00 H new ATOM 0 HA MET A 25 3.257 -8.645 3.109 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.607 -7.235 1.974 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.611 -7.302 3.726 1.00 0.00 H new ATOM 0 HG2 MET A 25 5.246 -9.738 1.950 1.00 0.00 H new ATOM 0 HG3 MET A 25 6.799 -9.206 2.563 1.00 0.00 H new ATOM 0 HE1 MET A 25 6.995 -10.438 6.086 1.00 0.00 H new ATOM 0 HE2 MET A 25 7.802 -10.368 4.502 1.00 0.00 H new ATOM 0 HE3 MET A 25 7.227 -8.872 5.274 1.00 0.00 H new ATOM 347 N LEU A 26 3.472 -5.363 3.650 1.00 0.00 N ATOM 348 CA LEU A 26 3.029 -4.356 4.613 1.00 0.00 C ATOM 349 C LEU A 26 1.513 -4.300 4.602 1.00 0.00 C ATOM 350 O LEU A 26 0.879 -4.383 5.646 1.00 0.00 O ATOM 351 CB LEU A 26 3.621 -2.975 4.327 1.00 0.00 C ATOM 352 CG LEU A 26 3.726 -2.051 5.541 1.00 0.00 C ATOM 353 CD1 LEU A 26 4.740 -2.592 6.537 1.00 0.00 C ATOM 354 CD2 LEU A 26 4.105 -0.644 5.105 1.00 0.00 C ATOM 0 H LEU A 26 3.946 -4.997 2.825 1.00 0.00 H new ATOM 0 HA LEU A 26 3.387 -4.647 5.601 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.616 -3.104 3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.011 -2.485 3.568 1.00 0.00 H new ATOM 0 HG LEU A 26 2.753 -2.011 6.030 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.801 -1.922 7.394 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.429 -3.582 6.872 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.718 -2.661 6.060 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.176 0.002 5.980 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.067 -0.668 4.593 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.344 -0.255 4.428 1.00 0.00 H new ATOM 366 N GLY A 27 0.927 -4.206 3.403 1.00 0.00 N ATOM 367 CA GLY A 27 -0.493 -4.194 3.283 1.00 0.00 C ATOM 368 C GLY A 27 -1.081 -5.418 3.941 1.00 0.00 C ATOM 369 O GLY A 27 -2.191 -5.383 4.440 1.00 0.00 O ATOM 0 H GLY A 27 1.432 -4.138 2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.897 -3.294 3.746 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.776 -4.166 2.231 1.00 0.00 H new ATOM 373 N GLU A 28 -0.330 -6.497 3.998 1.00 0.00 N ATOM 374 CA GLU A 28 -0.830 -7.681 4.660 1.00 0.00 C ATOM 375 C GLU A 28 -1.214 -7.315 6.090 1.00 0.00 C ATOM 376 O GLU A 28 -2.297 -7.659 6.566 1.00 0.00 O ATOM 377 CB GLU A 28 0.228 -8.790 4.658 1.00 0.00 C ATOM 378 CG GLU A 28 -0.283 -10.114 4.114 1.00 0.00 C ATOM 379 CD GLU A 28 -0.802 -11.031 5.204 1.00 0.00 C ATOM 380 OE1 GLU A 28 -1.898 -10.759 5.737 1.00 0.00 O ATOM 381 OE2 GLU A 28 -0.111 -12.021 5.526 1.00 0.00 O ATOM 0 H GLU A 28 0.607 -6.579 3.604 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.704 -8.055 4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.081 -8.466 4.062 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.589 -8.939 5.676 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.079 -9.924 3.395 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.521 -10.615 3.575 1.00 0.00 H new ATOM 388 N ASN A 29 -0.321 -6.586 6.758 1.00 0.00 N ATOM 389 CA ASN A 29 -0.560 -6.158 8.137 1.00 0.00 C ATOM 390 C ASN A 29 -1.142 -4.746 8.216 1.00 0.00 C ATOM 391 O ASN A 29 -2.104 -4.499 8.944 1.00 0.00 O ATOM 392 CB ASN A 29 0.740 -6.225 8.938 1.00 0.00 C ATOM 393 CG ASN A 29 1.389 -7.594 8.874 1.00 0.00 C ATOM 394 OD1 ASN A 29 0.725 -8.597 8.612 1.00 0.00 O ATOM 395 ND2 ASN A 29 2.695 -7.642 9.113 1.00 0.00 N ATOM 0 H ASN A 29 0.571 -6.280 6.369 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.296 -6.840 8.563 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.437 -5.478 8.558 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.536 -5.971 9.978 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.186 -8.535 9.083 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.206 -6.786 9.326 1.00 0.00 H new ATOM 402 N LEU A 30 -0.543 -3.814 7.492 1.00 0.00 N ATOM 403 CA LEU A 30 -1.000 -2.433 7.522 1.00 0.00 C ATOM 404 C LEU A 30 -2.188 -2.191 6.581 1.00 0.00 C ATOM 405 O LEU A 30 -2.994 -1.307 6.844 1.00 0.00 O ATOM 406 CB LEU A 30 0.153 -1.478 7.216 1.00 0.00 C ATOM 407 CG LEU A 30 0.786 -0.825 8.447 1.00 0.00 C ATOM 408 CD1 LEU A 30 2.153 -0.253 8.107 1.00 0.00 C ATOM 409 CD2 LEU A 30 -0.126 0.260 9.000 1.00 0.00 C ATOM 0 H LEU A 30 0.255 -3.986 6.880 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.357 -2.231 8.532 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.925 -2.024 6.674 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.209 -0.694 6.551 1.00 0.00 H new ATOM 0 HG LEU A 30 0.917 -1.589 9.213 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.586 0.207 8.995 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.806 -1.053 7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.049 0.498 7.324 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.338 0.715 9.875 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.288 1.022 8.238 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.083 -0.179 9.284 1.00 0.00 H new ATOM 421 N TYR A 31 -2.325 -2.981 5.507 1.00 0.00 N ATOM 422 CA TYR A 31 -3.468 -2.805 4.607 1.00 0.00 C ATOM 423 C TYR A 31 -4.740 -3.122 5.367 1.00 0.00 C ATOM 424 O TYR A 31 -5.670 -2.335 5.336 1.00 0.00 O ATOM 425 CB TYR A 31 -3.378 -3.644 3.321 1.00 0.00 C ATOM 426 CG TYR A 31 -4.711 -4.105 2.771 1.00 0.00 C ATOM 427 CD1 TYR A 31 -5.765 -3.220 2.603 1.00 0.00 C ATOM 428 CD2 TYR A 31 -4.907 -5.435 2.423 1.00 0.00 C ATOM 429 CE1 TYR A 31 -6.978 -3.648 2.105 1.00 0.00 C ATOM 430 CE2 TYR A 31 -6.118 -5.870 1.924 1.00 0.00 C ATOM 431 CZ TYR A 31 -7.151 -4.972 1.767 1.00 0.00 C ATOM 432 OH TYR A 31 -8.358 -5.399 1.269 1.00 0.00 O ATOM 0 H TYR A 31 -1.679 -3.726 5.247 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.467 -1.767 4.275 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.868 -3.058 2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.759 -4.520 3.517 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.634 -2.181 2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.098 -6.141 2.545 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.790 -2.947 1.980 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.255 -6.908 1.658 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.082 -5.077 1.845 1.00 0.00 H new ATOM 442 N PRO A 32 -4.814 -4.239 6.119 1.00 0.00 N ATOM 443 CA PRO A 32 -6.006 -4.510 6.894 1.00 0.00 C ATOM 444 C PRO A 32 -6.255 -3.337 7.825 1.00 0.00 C ATOM 445 O PRO A 32 -7.398 -3.014 8.148 1.00 0.00 O ATOM 446 CB PRO A 32 -5.687 -5.785 7.678 1.00 0.00 C ATOM 447 CG PRO A 32 -4.209 -5.913 7.620 1.00 0.00 C ATOM 448 CD PRO A 32 -3.782 -5.264 6.330 1.00 0.00 C ATOM 0 HA PRO A 32 -6.901 -4.641 6.286 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -6.037 -5.713 8.708 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -6.176 -6.653 7.236 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.742 -5.424 8.475 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -3.907 -6.960 7.648 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -2.787 -4.825 6.409 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.750 -5.980 5.509 1.00 0.00 H new ATOM 456 N LEU A 33 -5.162 -2.676 8.232 1.00 0.00 N ATOM 457 CA LEU A 33 -5.272 -1.519 9.092 1.00 0.00 C ATOM 458 C LEU A 33 -5.741 -0.340 8.271 1.00 0.00 C ATOM 459 O LEU A 33 -6.656 0.385 8.663 1.00 0.00 O ATOM 460 CB LEU A 33 -3.927 -1.207 9.752 1.00 0.00 C ATOM 461 CG LEU A 33 -4.019 -0.589 11.149 1.00 0.00 C ATOM 462 CD1 LEU A 33 -4.829 0.697 11.111 1.00 0.00 C ATOM 463 CD2 LEU A 33 -4.632 -1.579 12.128 1.00 0.00 C ATOM 0 H LEU A 33 -4.208 -2.929 7.976 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.993 -1.725 9.883 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.349 -2.129 9.816 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.372 -0.527 9.106 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.011 -0.349 11.488 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.884 1.122 12.113 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.349 1.410 10.440 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.836 0.482 10.752 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.690 -1.124 13.117 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.633 -1.849 11.793 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.012 -2.474 12.176 1.00 0.00 H new ATOM 475 N VAL A 34 -5.122 -0.170 7.103 1.00 0.00 N ATOM 476 CA VAL A 34 -5.504 0.903 6.219 1.00 0.00 C ATOM 477 C VAL A 34 -6.800 0.576 5.530 1.00 0.00 C ATOM 478 O VAL A 34 -7.737 1.370 5.553 1.00 0.00 O ATOM 479 CB VAL A 34 -4.424 1.231 5.214 1.00 0.00 C ATOM 480 CG1 VAL A 34 -4.787 2.534 4.527 1.00 0.00 C ATOM 481 CG2 VAL A 34 -3.095 1.342 5.939 1.00 0.00 C ATOM 0 H VAL A 34 -4.364 -0.760 6.760 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.645 1.795 6.830 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.338 0.449 4.460 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.018 2.787 3.797 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.746 2.423 4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.859 3.329 5.269 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.308 1.579 5.223 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.154 2.132 6.687 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.867 0.395 6.428 1.00 0.00 H new ATOM 491 N ASP A 35 -6.849 -0.630 4.967 1.00 0.00 N ATOM 492 CA ASP A 35 -8.052 -1.148 4.301 1.00 0.00 C ATOM 493 C ASP A 35 -9.304 -0.323 4.648 1.00 0.00 C ATOM 494 O ASP A 35 -10.109 -0.730 5.486 1.00 0.00 O ATOM 495 CB ASP A 35 -8.283 -2.607 4.721 1.00 0.00 C ATOM 496 CG ASP A 35 -9.541 -3.210 4.117 1.00 0.00 C ATOM 497 OD1 ASP A 35 -10.643 -2.920 4.627 1.00 0.00 O ATOM 498 OD2 ASP A 35 -9.423 -3.977 3.139 1.00 0.00 O ATOM 0 H ASP A 35 -6.061 -1.277 4.957 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.888 -1.079 3.226 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.422 -3.205 4.423 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.348 -2.660 5.808 1.00 0.00 H new ATOM 571 N ASP A 40 -12.222 -5.689 -1.336 1.00 0.00 N ATOM 572 CA ASP A 40 -12.179 -5.480 -2.780 1.00 0.00 C ATOM 573 C ASP A 40 -11.244 -4.335 -3.172 1.00 0.00 C ATOM 574 O ASP A 40 -10.102 -4.566 -3.570 1.00 0.00 O ATOM 575 CB ASP A 40 -13.588 -5.214 -3.315 1.00 0.00 C ATOM 576 CG ASP A 40 -14.245 -6.467 -3.860 1.00 0.00 C ATOM 577 OD1 ASP A 40 -13.853 -7.575 -3.437 1.00 0.00 O ATOM 578 OD2 ASP A 40 -15.152 -6.342 -4.709 1.00 0.00 O ATOM 0 HA ASP A 40 -11.783 -6.391 -3.228 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.205 -4.801 -2.517 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.539 -4.461 -4.102 1.00 0.00 H new ATOM 583 N GLN A 41 -11.741 -3.104 -3.085 1.00 0.00 N ATOM 584 CA GLN A 41 -10.955 -1.930 -3.461 1.00 0.00 C ATOM 585 C GLN A 41 -9.978 -1.516 -2.366 1.00 0.00 C ATOM 586 O GLN A 41 -8.942 -0.913 -2.648 1.00 0.00 O ATOM 587 CB GLN A 41 -11.877 -0.752 -3.788 1.00 0.00 C ATOM 588 CG GLN A 41 -13.204 -1.163 -4.408 1.00 0.00 C ATOM 589 CD GLN A 41 -14.353 -1.100 -3.420 1.00 0.00 C ATOM 590 OE1 GLN A 41 -14.592 -0.068 -2.792 1.00 0.00 O ATOM 591 NE2 GLN A 41 -15.071 -2.208 -3.277 1.00 0.00 N ATOM 0 H GLN A 41 -12.684 -2.893 -2.758 1.00 0.00 H new ATOM 0 HA GLN A 41 -10.377 -2.205 -4.343 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -12.072 -0.191 -2.874 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -11.361 -0.078 -4.472 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.422 -0.513 -5.255 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.120 -2.177 -4.798 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -14.837 -3.041 -3.818 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -15.856 -2.226 -2.626 1.00 0.00 H new ATOM 600 N ALA A 42 -10.312 -1.822 -1.119 1.00 0.00 N ATOM 601 CA ALA A 42 -9.454 -1.455 0.005 1.00 0.00 C ATOM 602 C ALA A 42 -8.019 -1.921 -0.213 1.00 0.00 C ATOM 603 O ALA A 42 -7.068 -1.183 0.043 1.00 0.00 O ATOM 604 CB ALA A 42 -9.995 -2.023 1.305 1.00 0.00 C ATOM 0 H ALA A 42 -11.164 -2.320 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 42 -9.451 -0.367 0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.340 -1.737 2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -10.996 -1.631 1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.038 -3.110 1.237 1.00 0.00 H new ATOM 610 N ALA A 43 -7.873 -3.151 -0.688 1.00 0.00 N ATOM 611 CA ALA A 43 -6.558 -3.723 -0.943 1.00 0.00 C ATOM 612 C ALA A 43 -5.913 -3.087 -2.163 1.00 0.00 C ATOM 613 O ALA A 43 -4.690 -2.977 -2.246 1.00 0.00 O ATOM 614 CB ALA A 43 -6.666 -5.229 -1.134 1.00 0.00 C ATOM 0 H ALA A 43 -8.652 -3.773 -0.905 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.927 -3.518 -0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.676 -5.644 -1.324 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.082 -5.681 -0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.317 -5.442 -1.982 1.00 0.00 H new ATOM 620 N LYS A 44 -6.741 -2.696 -3.122 1.00 0.00 N ATOM 621 CA LYS A 44 -6.244 -2.104 -4.352 1.00 0.00 C ATOM 622 C LYS A 44 -5.663 -0.706 -4.143 1.00 0.00 C ATOM 623 O LYS A 44 -4.574 -0.421 -4.619 1.00 0.00 O ATOM 624 CB LYS A 44 -7.363 -2.043 -5.393 1.00 0.00 C ATOM 625 CG LYS A 44 -7.868 -3.410 -5.823 1.00 0.00 C ATOM 626 CD LYS A 44 -6.897 -4.090 -6.773 1.00 0.00 C ATOM 627 CE LYS A 44 -7.005 -5.605 -6.692 1.00 0.00 C ATOM 628 NZ LYS A 44 -5.675 -6.265 -6.813 1.00 0.00 N ATOM 0 H LYS A 44 -7.756 -2.778 -3.071 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.434 -2.743 -4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.195 -1.469 -4.986 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.003 -1.505 -6.270 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.017 -4.037 -4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.839 -3.304 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.097 -3.764 -7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.878 -3.784 -6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.465 -5.886 -5.744 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.662 -5.965 -7.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.779 -7.287 -6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.292 -6.102 -7.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.024 -5.867 -6.106 1.00 0.00 H new ATOM 642 N VAL A 45 -6.387 0.179 -3.467 1.00 0.00 N ATOM 643 CA VAL A 45 -5.887 1.539 -3.276 1.00 0.00 C ATOM 644 C VAL A 45 -4.701 1.628 -2.301 1.00 0.00 C ATOM 645 O VAL A 45 -3.676 2.224 -2.631 1.00 0.00 O ATOM 646 CB VAL A 45 -7.018 2.485 -2.800 1.00 0.00 C ATOM 647 CG1 VAL A 45 -8.297 2.214 -3.572 1.00 0.00 C ATOM 648 CG2 VAL A 45 -7.269 2.342 -1.311 1.00 0.00 C ATOM 0 H VAL A 45 -7.299 -0.011 -3.051 1.00 0.00 H new ATOM 0 HA VAL A 45 -5.524 1.855 -4.254 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.696 3.508 -2.992 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -9.081 2.887 -3.225 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -8.122 2.378 -4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -8.608 1.182 -3.411 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -8.068 3.019 -1.010 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -7.560 1.316 -1.088 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -6.359 2.588 -0.763 1.00 0.00 H new ATOM 658 N THR A 46 -4.837 1.056 -1.103 1.00 0.00 N ATOM 659 CA THR A 46 -3.759 1.116 -0.116 1.00 0.00 C ATOM 660 C THR A 46 -2.568 0.249 -0.482 1.00 0.00 C ATOM 661 O THR A 46 -1.419 0.681 -0.421 1.00 0.00 O ATOM 662 CB THR A 46 -4.276 0.717 1.277 1.00 0.00 C ATOM 663 OG1 THR A 46 -3.646 1.496 2.274 1.00 0.00 O ATOM 664 CG2 THR A 46 -4.065 -0.744 1.654 1.00 0.00 C ATOM 0 H THR A 46 -5.670 0.553 -0.796 1.00 0.00 H new ATOM 0 HA THR A 46 -3.417 2.151 -0.104 1.00 0.00 H new ATOM 0 HB THR A 46 -5.351 0.890 1.222 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.687 2.443 2.024 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.463 -0.923 2.653 1.00 0.00 H new ATOM 0 HG22 THR A 46 -4.581 -1.383 0.937 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.999 -0.973 1.642 1.00 0.00 H new ATOM 672 N GLY A 47 -2.868 -1.000 -0.790 1.00 0.00 N ATOM 673 CA GLY A 47 -1.835 -1.966 -1.081 1.00 0.00 C ATOM 674 C GLY A 47 -1.161 -1.827 -2.444 1.00 0.00 C ATOM 675 O GLY A 47 -0.022 -2.258 -2.601 1.00 0.00 O ATOM 0 H GLY A 47 -3.819 -1.365 -0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.069 -1.895 -0.309 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.267 -2.964 -1.010 1.00 0.00 H new ATOM 679 N MET A 48 -1.831 -1.240 -3.438 1.00 0.00 N ATOM 680 CA MET A 48 -1.207 -1.087 -4.758 1.00 0.00 C ATOM 681 C MET A 48 -0.087 -0.060 -4.685 1.00 0.00 C ATOM 682 O MET A 48 1.030 -0.301 -5.148 1.00 0.00 O ATOM 683 CB MET A 48 -2.224 -0.661 -5.818 1.00 0.00 C ATOM 684 CG MET A 48 -3.093 -1.802 -6.322 1.00 0.00 C ATOM 685 SD MET A 48 -2.380 -2.639 -7.752 1.00 0.00 S ATOM 686 CE MET A 48 -3.043 -4.290 -7.546 1.00 0.00 C ATOM 0 H MET A 48 -2.779 -0.871 -3.362 1.00 0.00 H new ATOM 0 HA MET A 48 -0.803 -2.057 -5.048 1.00 0.00 H new ATOM 0 HB2 MET A 48 -2.865 0.116 -5.402 1.00 0.00 H new ATOM 0 HB3 MET A 48 -1.693 -0.220 -6.662 1.00 0.00 H new ATOM 0 HG2 MET A 48 -3.239 -2.524 -5.519 1.00 0.00 H new ATOM 0 HG3 MET A 48 -4.077 -1.415 -6.586 1.00 0.00 H new ATOM 0 HE1 MET A 48 -2.439 -4.998 -8.113 1.00 0.00 H new ATOM 0 HE2 MET A 48 -3.024 -4.561 -6.490 1.00 0.00 H new ATOM 0 HE3 MET A 48 -4.070 -4.317 -7.909 1.00 0.00 H new ATOM 696 N LEU A 49 -0.393 1.078 -4.077 1.00 0.00 N ATOM 697 CA LEU A 49 0.575 2.148 -3.902 1.00 0.00 C ATOM 698 C LEU A 49 1.738 1.687 -3.034 1.00 0.00 C ATOM 699 O LEU A 49 2.782 2.337 -2.983 1.00 0.00 O ATOM 700 CB LEU A 49 -0.085 3.380 -3.281 1.00 0.00 C ATOM 701 CG LEU A 49 -0.805 4.306 -4.266 1.00 0.00 C ATOM 702 CD1 LEU A 49 0.037 4.532 -5.513 1.00 0.00 C ATOM 703 CD2 LEU A 49 -2.165 3.737 -4.638 1.00 0.00 C ATOM 0 H LEU A 49 -1.315 1.283 -3.693 1.00 0.00 H new ATOM 0 HA LEU A 49 0.959 2.416 -4.886 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.802 3.048 -2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.679 3.956 -2.759 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.955 5.269 -3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.496 5.193 -6.197 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.986 4.989 -5.233 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.224 3.577 -6.003 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.661 4.409 -5.338 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.036 2.759 -5.102 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.774 3.634 -3.740 1.00 0.00 H new ATOM 715 N LEU A 50 1.542 0.576 -2.329 1.00 0.00 N ATOM 716 CA LEU A 50 2.563 0.050 -1.440 1.00 0.00 C ATOM 717 C LEU A 50 3.893 -0.169 -2.172 1.00 0.00 C ATOM 718 O LEU A 50 4.947 -0.254 -1.545 1.00 0.00 O ATOM 719 CB LEU A 50 2.093 -1.261 -0.830 1.00 0.00 C ATOM 720 CG LEU A 50 1.131 -1.101 0.338 1.00 0.00 C ATOM 721 CD1 LEU A 50 0.762 -2.454 0.928 1.00 0.00 C ATOM 722 CD2 LEU A 50 1.750 -0.204 1.396 1.00 0.00 C ATOM 0 H LEU A 50 0.684 0.025 -2.359 1.00 0.00 H new ATOM 0 HA LEU A 50 2.729 0.785 -0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.609 -1.855 -1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.964 -1.824 -0.494 1.00 0.00 H new ATOM 0 HG LEU A 50 0.215 -0.637 -0.026 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.074 -2.312 1.761 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.285 -3.067 0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.663 -2.954 1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.057 -0.093 2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.679 -0.650 1.753 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.960 0.775 0.966 1.00 0.00 H new ATOM 734 N GLU A 51 3.846 -0.246 -3.502 1.00 0.00 N ATOM 735 CA GLU A 51 5.064 -0.437 -4.291 1.00 0.00 C ATOM 736 C GLU A 51 5.225 0.664 -5.338 1.00 0.00 C ATOM 737 O GLU A 51 6.339 0.956 -5.772 1.00 0.00 O ATOM 738 CB GLU A 51 5.075 -1.806 -4.976 1.00 0.00 C ATOM 739 CG GLU A 51 3.751 -2.201 -5.608 1.00 0.00 C ATOM 740 CD GLU A 51 3.647 -1.771 -7.058 1.00 0.00 C ATOM 741 OE1 GLU A 51 4.400 -0.861 -7.464 1.00 0.00 O ATOM 742 OE2 GLU A 51 2.810 -2.343 -7.788 1.00 0.00 O ATOM 0 H GLU A 51 2.989 -0.180 -4.051 1.00 0.00 H new ATOM 0 HA GLU A 51 5.904 -0.387 -3.598 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.846 -1.807 -5.746 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.355 -2.563 -4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.630 -3.282 -5.544 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.934 -1.755 -5.041 1.00 0.00 H new ATOM 749 N MET A 52 4.113 1.274 -5.739 1.00 0.00 N ATOM 750 CA MET A 52 4.146 2.341 -6.735 1.00 0.00 C ATOM 751 C MET A 52 5.108 3.450 -6.317 1.00 0.00 C ATOM 752 O MET A 52 6.194 3.586 -6.879 1.00 0.00 O ATOM 753 CB MET A 52 2.744 2.916 -6.943 1.00 0.00 C ATOM 754 CG MET A 52 1.762 1.922 -7.543 1.00 0.00 C ATOM 755 SD MET A 52 1.478 2.199 -9.302 1.00 0.00 S ATOM 756 CE MET A 52 0.749 0.634 -9.778 1.00 0.00 C ATOM 0 H MET A 52 3.181 1.049 -5.391 1.00 0.00 H new ATOM 0 HA MET A 52 4.500 1.915 -7.674 1.00 0.00 H new ATOM 0 HB2 MET A 52 2.357 3.263 -5.985 1.00 0.00 H new ATOM 0 HB3 MET A 52 2.810 3.787 -7.595 1.00 0.00 H new ATOM 0 HG2 MET A 52 2.140 0.910 -7.395 1.00 0.00 H new ATOM 0 HG3 MET A 52 0.813 1.989 -7.011 1.00 0.00 H new ATOM 0 HE1 MET A 52 0.517 0.650 -10.843 1.00 0.00 H new ATOM 0 HE2 MET A 52 1.452 -0.173 -9.572 1.00 0.00 H new ATOM 0 HE3 MET A 52 -0.166 0.471 -9.209 1.00 0.00 H new ATOM 766 N ASP A 53 4.701 4.242 -5.328 1.00 0.00 N ATOM 767 CA ASP A 53 5.533 5.339 -4.842 1.00 0.00 C ATOM 768 C ASP A 53 5.895 5.148 -3.371 1.00 0.00 C ATOM 769 O ASP A 53 5.049 4.779 -2.556 1.00 0.00 O ATOM 770 CB ASP A 53 4.811 6.674 -5.032 1.00 0.00 C ATOM 771 CG ASP A 53 5.123 7.313 -6.372 1.00 0.00 C ATOM 772 OD1 ASP A 53 4.432 6.986 -7.359 1.00 0.00 O ATOM 773 OD2 ASP A 53 6.057 8.140 -6.432 1.00 0.00 O ATOM 0 H ASP A 53 3.805 4.145 -4.850 1.00 0.00 H new ATOM 0 HA ASP A 53 6.456 5.343 -5.422 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.736 6.518 -4.948 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.097 7.356 -4.231 1.00 0.00 H new ATOM 778 N GLN A 54 7.157 5.409 -3.038 1.00 0.00 N ATOM 779 CA GLN A 54 7.632 5.273 -1.664 1.00 0.00 C ATOM 780 C GLN A 54 6.844 6.187 -0.731 1.00 0.00 C ATOM 781 O GLN A 54 6.561 5.837 0.415 1.00 0.00 O ATOM 782 CB GLN A 54 9.124 5.598 -1.581 1.00 0.00 C ATOM 783 CG GLN A 54 9.776 5.134 -0.289 1.00 0.00 C ATOM 784 CD GLN A 54 10.566 3.852 -0.463 1.00 0.00 C ATOM 785 OE1 GLN A 54 11.703 3.742 -0.004 1.00 0.00 O ATOM 786 NE2 GLN A 54 9.965 2.873 -1.129 1.00 0.00 N ATOM 0 H GLN A 54 7.869 5.716 -3.701 1.00 0.00 H new ATOM 0 HA GLN A 54 7.479 4.240 -1.350 1.00 0.00 H new ATOM 0 HB2 GLN A 54 9.636 5.134 -2.424 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.259 6.675 -1.680 1.00 0.00 H new ATOM 0 HG2 GLN A 54 10.438 5.917 0.081 1.00 0.00 H new ATOM 0 HG3 GLN A 54 9.007 4.983 0.468 1.00 0.00 H new ATOM 0 HE21 GLN A 54 9.021 3.008 -1.492 1.00 0.00 H new ATOM 0 HE22 GLN A 54 10.447 1.986 -1.277 1.00 0.00 H new ATOM 795 N THR A 55 6.492 7.359 -1.236 1.00 0.00 N ATOM 796 CA THR A 55 5.724 8.330 -0.470 1.00 0.00 C ATOM 797 C THR A 55 4.287 7.851 -0.287 1.00 0.00 C ATOM 798 O THR A 55 3.719 7.953 0.800 1.00 0.00 O ATOM 799 CB THR A 55 5.739 9.692 -1.166 1.00 0.00 C ATOM 800 OG1 THR A 55 4.964 10.632 -0.444 1.00 0.00 O ATOM 801 CG2 THR A 55 5.204 9.648 -2.582 1.00 0.00 C ATOM 0 H THR A 55 6.728 7.663 -2.181 1.00 0.00 H new ATOM 0 HA THR A 55 6.185 8.433 0.512 1.00 0.00 H new ATOM 0 HB THR A 55 6.788 9.987 -1.200 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.987 11.497 -0.904 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.243 10.647 -3.017 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.811 8.968 -3.179 1.00 0.00 H new ATOM 0 HG23 THR A 55 4.172 9.297 -2.570 1.00 0.00 H new ATOM 809 N GLU A 56 3.703 7.334 -1.367 1.00 0.00 N ATOM 810 CA GLU A 56 2.329 6.844 -1.337 1.00 0.00 C ATOM 811 C GLU A 56 2.212 5.579 -0.491 1.00 0.00 C ATOM 812 O GLU A 56 1.286 5.445 0.302 1.00 0.00 O ATOM 813 CB GLU A 56 1.821 6.579 -2.755 1.00 0.00 C ATOM 814 CG GLU A 56 1.346 7.833 -3.472 1.00 0.00 C ATOM 815 CD GLU A 56 1.606 7.787 -4.965 1.00 0.00 C ATOM 816 OE1 GLU A 56 0.807 7.154 -5.688 1.00 0.00 O ATOM 817 OE2 GLU A 56 2.606 8.385 -5.412 1.00 0.00 O ATOM 0 H GLU A 56 4.162 7.244 -2.274 1.00 0.00 H new ATOM 0 HA GLU A 56 1.711 7.617 -0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.618 6.116 -3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.001 5.862 -2.711 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.278 7.964 -3.297 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.848 8.702 -3.047 1.00 0.00 H new ATOM 824 N VAL A 57 3.158 4.657 -0.651 1.00 0.00 N ATOM 825 CA VAL A 57 3.141 3.415 0.122 1.00 0.00 C ATOM 826 C VAL A 57 3.146 3.727 1.614 1.00 0.00 C ATOM 827 O VAL A 57 2.373 3.157 2.385 1.00 0.00 O ATOM 828 CB VAL A 57 4.364 2.521 -0.207 1.00 0.00 C ATOM 829 CG1 VAL A 57 5.631 3.349 -0.241 1.00 0.00 C ATOM 830 CG2 VAL A 57 4.496 1.373 0.794 1.00 0.00 C ATOM 0 H VAL A 57 3.939 4.743 -1.301 1.00 0.00 H new ATOM 0 HA VAL A 57 2.233 2.876 -0.147 1.00 0.00 H new ATOM 0 HB VAL A 57 4.207 2.085 -1.194 1.00 0.00 H new ATOM 0 HG11 VAL A 57 6.480 2.706 -0.473 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.541 4.121 -1.005 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.786 3.817 0.731 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.363 0.764 0.537 1.00 0.00 H new ATOM 0 HG22 VAL A 57 4.622 1.778 1.798 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.597 0.757 0.762 1.00 0.00 H new ATOM 840 N LEU A 58 4.023 4.639 2.005 1.00 0.00 N ATOM 841 CA LEU A 58 4.141 5.042 3.393 1.00 0.00 C ATOM 842 C LEU A 58 2.860 5.723 3.868 1.00 0.00 C ATOM 843 O LEU A 58 2.355 5.438 4.949 1.00 0.00 O ATOM 844 CB LEU A 58 5.346 5.981 3.551 1.00 0.00 C ATOM 845 CG LEU A 58 5.282 6.953 4.733 1.00 0.00 C ATOM 846 CD1 LEU A 58 5.234 6.190 6.048 1.00 0.00 C ATOM 847 CD2 LEU A 58 6.472 7.900 4.707 1.00 0.00 C ATOM 0 H LEU A 58 4.667 5.116 1.373 1.00 0.00 H new ATOM 0 HA LEU A 58 4.295 4.157 4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.245 5.374 3.653 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.454 6.560 2.634 1.00 0.00 H new ATOM 0 HG LEU A 58 4.370 7.544 4.646 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.189 6.896 6.877 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.350 5.552 6.066 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.128 5.574 6.144 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.411 8.584 5.554 1.00 0.00 H new ATOM 0 HD22 LEU A 58 7.396 7.325 4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.463 8.470 3.778 1.00 0.00 H new ATOM 859 N HIS A 59 2.358 6.639 3.051 1.00 0.00 N ATOM 860 CA HIS A 59 1.150 7.392 3.373 1.00 0.00 C ATOM 861 C HIS A 59 -0.122 6.538 3.319 1.00 0.00 C ATOM 862 O HIS A 59 -0.969 6.625 4.208 1.00 0.00 O ATOM 863 CB HIS A 59 1.018 8.579 2.417 1.00 0.00 C ATOM 864 CG HIS A 59 1.706 9.817 2.903 1.00 0.00 C ATOM 865 ND1 HIS A 59 2.536 9.835 4.004 1.00 0.00 N ATOM 866 CD2 HIS A 59 1.686 11.087 2.430 1.00 0.00 C ATOM 867 CE1 HIS A 59 2.997 11.059 4.189 1.00 0.00 C ATOM 868 NE2 HIS A 59 2.497 11.837 3.247 1.00 0.00 N ATOM 0 H HIS A 59 2.773 6.881 2.151 1.00 0.00 H new ATOM 0 HA HIS A 59 1.253 7.739 4.401 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.430 8.301 1.447 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -0.039 8.797 2.264 1.00 0.00 H new ATOM 0 HD2 HIS A 59 1.136 11.443 1.572 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.668 11.370 4.976 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.683 12.834 3.142 1.00 0.00 H new ATOM 876 N LEU A 60 -0.276 5.752 2.255 1.00 0.00 N ATOM 877 CA LEU A 60 -1.478 4.934 2.072 1.00 0.00 C ATOM 878 C LEU A 60 -1.636 3.852 3.138 1.00 0.00 C ATOM 879 O LEU A 60 -2.731 3.644 3.634 1.00 0.00 O ATOM 880 CB LEU A 60 -1.478 4.284 0.685 1.00 0.00 C ATOM 881 CG LEU A 60 -2.205 5.073 -0.407 1.00 0.00 C ATOM 882 CD1 LEU A 60 -3.669 5.282 -0.043 1.00 0.00 C ATOM 883 CD2 LEU A 60 -1.517 6.410 -0.644 1.00 0.00 C ATOM 0 H LEU A 60 0.413 5.663 1.508 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.325 5.613 2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.445 4.132 0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.936 3.298 0.764 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.165 4.494 -1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.164 5.845 -0.834 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.157 4.314 0.073 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.736 5.837 0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.046 6.958 -1.423 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.524 6.991 0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.487 6.239 -0.957 1.00 0.00 H new ATOM 895 N LEU A 61 -0.559 3.161 3.487 1.00 0.00 N ATOM 896 CA LEU A 61 -0.634 2.100 4.494 1.00 0.00 C ATOM 897 C LEU A 61 -0.246 2.624 5.875 1.00 0.00 C ATOM 898 O LEU A 61 0.375 1.915 6.666 1.00 0.00 O ATOM 899 CB LEU A 61 0.263 0.932 4.097 1.00 0.00 C ATOM 900 CG LEU A 61 -0.419 -0.441 4.139 1.00 0.00 C ATOM 901 CD1 LEU A 61 -1.257 -0.680 2.888 1.00 0.00 C ATOM 902 CD2 LEU A 61 0.616 -1.535 4.311 1.00 0.00 C ATOM 0 H LEU A 61 0.371 3.311 3.095 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.666 1.752 4.544 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.638 1.106 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.128 0.914 4.760 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.093 -0.461 4.996 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.728 -1.661 2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.027 0.088 2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.616 -0.638 2.007 1.00 0.00 H new ATOM 0 HD21 LEU A 61 0.119 -2.505 4.339 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.315 -1.510 3.475 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.159 -1.378 5.243 1.00 0.00 H new ATOM 914 N GLU A 62 -0.618 3.874 6.161 1.00 0.00 N ATOM 915 CA GLU A 62 -0.307 4.486 7.452 1.00 0.00 C ATOM 916 C GLU A 62 -1.288 5.605 7.800 1.00 0.00 C ATOM 917 O GLU A 62 -1.811 5.652 8.913 1.00 0.00 O ATOM 918 CB GLU A 62 1.118 5.045 7.460 1.00 0.00 C ATOM 919 CG GLU A 62 2.200 3.999 7.233 1.00 0.00 C ATOM 920 CD GLU A 62 2.318 3.018 8.383 1.00 0.00 C ATOM 921 OE1 GLU A 62 1.445 3.039 9.277 1.00 0.00 O ATOM 922 OE2 GLU A 62 3.286 2.229 8.391 1.00 0.00 O ATOM 0 H GLU A 62 -1.132 4.478 5.519 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.395 3.701 8.203 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.200 5.810 6.688 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.298 5.536 8.416 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.984 3.452 6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.158 4.499 7.088 1.00 0.00 H new ATOM 929 N SER A 63 -1.519 6.522 6.859 1.00 0.00 N ATOM 930 CA SER A 63 -2.421 7.645 7.105 1.00 0.00 C ATOM 931 C SER A 63 -3.746 7.488 6.362 1.00 0.00 C ATOM 932 O SER A 63 -3.790 6.933 5.264 1.00 0.00 O ATOM 933 CB SER A 63 -1.751 8.957 6.690 1.00 0.00 C ATOM 934 OG SER A 63 -0.390 8.982 7.083 1.00 0.00 O ATOM 0 H SER A 63 -1.099 6.509 5.930 1.00 0.00 H new ATOM 0 HA SER A 63 -2.637 7.661 8.173 1.00 0.00 H new ATOM 0 HB2 SER A 63 -1.823 9.080 5.609 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.279 9.797 7.142 1.00 0.00 H new ATOM 0 HG SER A 63 0.015 9.830 6.805 1.00 0.00 H new ATOM 940 N PRO A 64 -4.851 7.988 6.953 1.00 0.00 N ATOM 941 CA PRO A 64 -6.181 7.914 6.344 1.00 0.00 C ATOM 942 C PRO A 64 -6.320 8.881 5.171 1.00 0.00 C ATOM 943 O PRO A 64 -6.779 8.502 4.093 1.00 0.00 O ATOM 944 CB PRO A 64 -7.137 8.315 7.481 1.00 0.00 C ATOM 945 CG PRO A 64 -6.296 8.400 8.714 1.00 0.00 C ATOM 946 CD PRO A 64 -4.895 8.671 8.251 1.00 0.00 C ATOM 0 HA PRO A 64 -6.386 6.923 5.939 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -7.617 9.271 7.269 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -7.932 7.579 7.601 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -6.649 9.195 9.371 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -6.345 7.471 9.283 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -4.699 9.739 8.154 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -4.154 8.273 8.944 1.00 0.00 H new ATOM 954 N ASP A 65 -5.909 10.129 5.389 1.00 0.00 N ATOM 955 CA ASP A 65 -5.974 11.152 4.348 1.00 0.00 C ATOM 956 C ASP A 65 -5.286 10.663 3.079 1.00 0.00 C ATOM 957 O ASP A 65 -5.647 11.048 1.966 1.00 0.00 O ATOM 958 CB ASP A 65 -5.318 12.445 4.843 1.00 0.00 C ATOM 959 CG ASP A 65 -3.802 12.381 4.829 1.00 0.00 C ATOM 960 OD1 ASP A 65 -3.244 11.414 5.388 1.00 0.00 O ATOM 961 OD2 ASP A 65 -3.174 13.297 4.258 1.00 0.00 O ATOM 0 H ASP A 65 -5.528 10.456 6.277 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.020 11.353 4.118 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -5.647 13.276 4.219 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -5.658 12.654 5.857 1.00 0.00 H new ATOM 966 N ALA A 66 -4.297 9.803 3.270 1.00 0.00 N ATOM 967 CA ALA A 66 -3.545 9.235 2.163 1.00 0.00 C ATOM 968 C ALA A 66 -4.453 8.391 1.279 1.00 0.00 C ATOM 969 O ALA A 66 -4.285 8.338 0.061 1.00 0.00 O ATOM 970 CB ALA A 66 -2.400 8.392 2.699 1.00 0.00 C ATOM 0 H ALA A 66 -3.995 9.481 4.190 1.00 0.00 H new ATOM 0 HA ALA A 66 -3.138 10.047 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.839 7.968 1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.740 9.016 3.301 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.799 7.586 3.315 1.00 0.00 H new ATOM 976 N LEU A 67 -5.411 7.727 1.912 1.00 0.00 N ATOM 977 CA LEU A 67 -6.357 6.870 1.210 1.00 0.00 C ATOM 978 C LEU A 67 -7.268 7.669 0.285 1.00 0.00 C ATOM 979 O LEU A 67 -7.548 7.249 -0.833 1.00 0.00 O ATOM 980 CB LEU A 67 -7.200 6.100 2.223 1.00 0.00 C ATOM 981 CG LEU A 67 -6.417 5.100 3.069 1.00 0.00 C ATOM 982 CD1 LEU A 67 -7.143 4.821 4.380 1.00 0.00 C ATOM 983 CD2 LEU A 67 -6.187 3.818 2.282 1.00 0.00 C ATOM 0 H LEU A 67 -5.554 7.767 2.921 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.785 6.176 0.594 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.689 6.813 2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.988 5.568 1.691 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.445 5.529 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.569 4.106 4.969 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.251 5.749 4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -8.129 4.408 4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.627 3.111 2.894 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -7.148 3.381 2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -5.621 4.043 1.378 1.00 0.00 H new ATOM 995 N LYS A 68 -7.729 8.817 0.757 1.00 0.00 N ATOM 996 CA LYS A 68 -8.623 9.662 -0.028 1.00 0.00 C ATOM 997 C LYS A 68 -8.026 9.976 -1.396 1.00 0.00 C ATOM 998 O LYS A 68 -8.745 10.088 -2.389 1.00 0.00 O ATOM 999 CB LYS A 68 -8.913 10.959 0.724 1.00 0.00 C ATOM 1000 CG LYS A 68 -10.179 10.906 1.564 1.00 0.00 C ATOM 1001 CD LYS A 68 -11.424 10.803 0.695 1.00 0.00 C ATOM 1002 CE LYS A 68 -12.153 9.487 0.916 1.00 0.00 C ATOM 1003 NZ LYS A 68 -12.642 9.351 2.316 1.00 0.00 N ATOM 0 H LYS A 68 -7.500 9.187 1.680 1.00 0.00 H new ATOM 0 HA LYS A 68 -9.555 9.117 -0.181 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -8.067 11.191 1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -8.998 11.774 0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -10.133 10.051 2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -10.241 11.799 2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -12.094 11.633 0.919 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -11.144 10.893 -0.355 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -12.996 9.419 0.229 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.485 8.658 0.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -13.466 8.716 2.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -11.886 8.956 2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -12.916 10.286 2.680 1.00 0.00 H new ATOM 1017 N ALA A 69 -6.714 10.132 -1.432 1.00 0.00 N ATOM 1018 CA ALA A 69 -6.008 10.453 -2.666 1.00 0.00 C ATOM 1019 C ALA A 69 -6.039 9.317 -3.683 1.00 0.00 C ATOM 1020 O ALA A 69 -6.396 9.517 -4.844 1.00 0.00 O ATOM 1021 CB ALA A 69 -4.567 10.729 -2.326 1.00 0.00 C ATOM 0 H ALA A 69 -6.110 10.041 -0.615 1.00 0.00 H new ATOM 0 HA ALA A 69 -6.506 11.314 -3.113 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.019 10.972 -3.236 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.511 11.569 -1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -4.127 9.846 -1.862 1.00 0.00 H new ATOM 1027 N LYS A 70 -5.633 8.131 -3.243 1.00 0.00 N ATOM 1028 CA LYS A 70 -5.583 6.965 -4.116 1.00 0.00 C ATOM 1029 C LYS A 70 -6.952 6.340 -4.298 1.00 0.00 C ATOM 1030 O LYS A 70 -7.286 5.855 -5.378 1.00 0.00 O ATOM 1031 CB LYS A 70 -4.612 5.926 -3.557 1.00 0.00 C ATOM 1032 CG LYS A 70 -3.212 6.466 -3.318 1.00 0.00 C ATOM 1033 CD LYS A 70 -2.639 7.106 -4.573 1.00 0.00 C ATOM 1034 CE LYS A 70 -2.785 8.619 -4.547 1.00 0.00 C ATOM 1035 NZ LYS A 70 -3.258 9.154 -5.853 1.00 0.00 N ATOM 0 H LYS A 70 -5.333 7.952 -2.285 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.234 7.303 -5.092 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -5.008 5.539 -2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.555 5.086 -4.249 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.237 7.200 -2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -2.560 5.656 -2.991 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.585 6.843 -4.667 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -3.147 6.706 -5.450 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -3.487 8.902 -3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -1.826 9.072 -4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.842 10.093 -6.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.968 8.511 -6.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.295 9.232 -5.841 1.00 0.00 H new ATOM 1049 N VAL A 71 -7.735 6.333 -3.231 1.00 0.00 N ATOM 1050 CA VAL A 71 -9.068 5.734 -3.284 1.00 0.00 C ATOM 1051 C VAL A 71 -9.931 6.386 -4.362 1.00 0.00 C ATOM 1052 O VAL A 71 -10.641 5.701 -5.095 1.00 0.00 O ATOM 1053 CB VAL A 71 -9.813 5.803 -1.932 1.00 0.00 C ATOM 1054 CG1 VAL A 71 -9.008 5.134 -0.830 1.00 0.00 C ATOM 1055 CG2 VAL A 71 -10.151 7.242 -1.569 1.00 0.00 C ATOM 0 H VAL A 71 -7.479 6.729 -2.326 1.00 0.00 H new ATOM 0 HA VAL A 71 -8.906 4.684 -3.529 1.00 0.00 H new ATOM 0 HB VAL A 71 -10.750 5.256 -2.037 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -9.556 5.197 0.110 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.843 4.087 -1.084 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -8.047 5.637 -0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.675 7.263 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -9.232 7.823 -1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -10.788 7.672 -2.342 1.00 0.00 H new ATOM 1065 N ALA A 72 -9.869 7.709 -4.450 1.00 0.00 N ATOM 1066 CA ALA A 72 -10.651 8.442 -5.438 1.00 0.00 C ATOM 1067 C ALA A 72 -10.221 8.090 -6.859 1.00 0.00 C ATOM 1068 O ALA A 72 -11.057 7.846 -7.729 1.00 0.00 O ATOM 1069 CB ALA A 72 -10.526 9.939 -5.203 1.00 0.00 C ATOM 0 H ALA A 72 -9.287 8.295 -3.851 1.00 0.00 H new ATOM 0 HA ALA A 72 -11.695 8.151 -5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -11.115 10.475 -5.948 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -10.893 10.183 -4.206 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -9.480 10.234 -5.286 1.00 0.00 H new ATOM 1075 N GLU A 73 -8.913 8.070 -7.089 1.00 0.00 N ATOM 1076 CA GLU A 73 -8.371 7.755 -8.407 1.00 0.00 C ATOM 1077 C GLU A 73 -8.515 6.271 -8.731 1.00 0.00 C ATOM 1078 O GLU A 73 -8.974 5.904 -9.812 1.00 0.00 O ATOM 1079 CB GLU A 73 -6.899 8.162 -8.484 1.00 0.00 C ATOM 1080 CG GLU A 73 -6.688 9.657 -8.649 1.00 0.00 C ATOM 1081 CD GLU A 73 -6.597 10.077 -10.104 1.00 0.00 C ATOM 1082 OE1 GLU A 73 -7.370 9.542 -10.925 1.00 0.00 O ATOM 1083 OE2 GLU A 73 -5.754 10.941 -10.422 1.00 0.00 O ATOM 0 H GLU A 73 -8.207 8.268 -6.380 1.00 0.00 H new ATOM 0 HA GLU A 73 -8.943 8.319 -9.144 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -6.391 7.830 -7.578 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -6.431 7.643 -9.320 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -7.510 10.191 -8.171 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -5.774 9.950 -8.132 1.00 0.00 H new ATOM 1090 N ALA A 74 -8.109 5.420 -7.794 1.00 0.00 N ATOM 1091 CA ALA A 74 -8.180 3.976 -7.988 1.00 0.00 C ATOM 1092 C ALA A 74 -9.619 3.496 -8.165 1.00 0.00 C ATOM 1093 O ALA A 74 -9.920 2.747 -9.092 1.00 0.00 O ATOM 1094 CB ALA A 74 -7.518 3.252 -6.825 1.00 0.00 C ATOM 0 H ALA A 74 -7.727 5.706 -6.892 1.00 0.00 H new ATOM 0 HA ALA A 74 -7.641 3.741 -8.906 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -7.579 2.175 -6.984 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -6.472 3.550 -6.759 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -8.028 3.511 -5.897 1.00 0.00 H new ATOM 1100 N MET A 75 -10.505 3.923 -7.270 1.00 0.00 N ATOM 1101 CA MET A 75 -11.904 3.524 -7.335 1.00 0.00 C ATOM 1102 C MET A 75 -12.533 3.930 -8.663 1.00 0.00 C ATOM 1103 O MET A 75 -13.420 3.249 -9.176 1.00 0.00 O ATOM 1104 CB MET A 75 -12.681 4.150 -6.178 1.00 0.00 C ATOM 1105 CG MET A 75 -12.324 3.573 -4.819 1.00 0.00 C ATOM 1106 SD MET A 75 -13.222 2.053 -4.452 1.00 0.00 S ATOM 1107 CE MET A 75 -14.786 2.713 -3.882 1.00 0.00 C ATOM 0 H MET A 75 -10.278 4.544 -6.493 1.00 0.00 H new ATOM 0 HA MET A 75 -11.949 2.438 -7.256 1.00 0.00 H new ATOM 0 HB2 MET A 75 -12.496 5.224 -6.167 1.00 0.00 H new ATOM 0 HB3 MET A 75 -13.748 4.012 -6.352 1.00 0.00 H new ATOM 0 HG2 MET A 75 -11.253 3.375 -4.783 1.00 0.00 H new ATOM 0 HG3 MET A 75 -12.538 4.312 -4.047 1.00 0.00 H new ATOM 0 HE1 MET A 75 -15.571 1.973 -4.037 1.00 0.00 H new ATOM 0 HE2 MET A 75 -14.716 2.950 -2.821 1.00 0.00 H new ATOM 0 HE3 MET A 75 -15.025 3.618 -4.441 1.00 0.00 H new