USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 286 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 Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 171:sc= 0.86 USER MOD Single : A 30 GLN : amide:sc= 0.248 X(o=0.25,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.118 K(o=-0.12,f=-0.71) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 63 CYS SG : rot 180:sc= -0.335 USER MOD Single : A 67 ASN : amide:sc= -0.208 K(o=-0.21,f=-1.5) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 ASN : amide:sc= -1.01 X(o=-1,f=-1.1) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 258 N GLU A 18 -8.893 0.573 0.497 1.00 0.00 N ATOM 259 CA GLU A 18 -8.528 -0.134 -0.732 1.00 0.00 C ATOM 260 C GLU A 18 -7.120 -0.699 -0.649 1.00 0.00 C ATOM 261 O GLU A 18 -6.815 -1.600 -1.413 1.00 0.00 O ATOM 262 CB GLU A 18 -8.598 0.786 -1.969 1.00 0.00 C ATOM 263 CG GLU A 18 -9.870 0.606 -2.804 1.00 0.00 C ATOM 264 CD GLU A 18 -9.669 -0.394 -3.957 1.00 0.00 C ATOM 265 OE1 GLU A 18 -8.973 -0.049 -4.943 1.00 0.00 O ATOM 266 OE2 GLU A 18 -10.204 -1.525 -3.889 1.00 0.00 O ATOM 0 HA GLU A 18 -9.251 -0.943 -0.838 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.533 1.824 -1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.730 0.596 -2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.679 0.260 -2.161 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.176 1.570 -3.210 1.00 0.00 H new ATOM 271 N ALA A 19 -6.244 -0.225 0.241 1.00 0.00 N ATOM 272 CA ALA A 19 -5.057 -0.999 0.581 1.00 0.00 C ATOM 273 C ALA A 19 -5.420 -2.238 1.400 1.00 0.00 C ATOM 274 O ALA A 19 -4.899 -3.301 1.096 1.00 0.00 O ATOM 275 CB ALA A 19 -4.043 -0.126 1.300 1.00 0.00 C ATOM 0 H ALA A 19 -6.333 0.668 0.726 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.599 -1.351 -0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.162 -0.719 1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.753 0.702 0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.485 0.266 2.216 1.00 0.00 H new ATOM 281 N CYS A 20 -6.350 -2.161 2.361 1.00 0.00 N ATOM 282 CA CYS A 20 -6.842 -3.366 3.031 1.00 0.00 C ATOM 283 C CYS A 20 -7.493 -4.343 2.047 1.00 0.00 C ATOM 284 O CYS A 20 -7.075 -5.496 1.964 1.00 0.00 O ATOM 285 CB CYS A 20 -7.749 -3.000 4.215 1.00 0.00 C ATOM 286 SG CYS A 20 -8.060 -4.499 5.205 1.00 0.00 S ATOM 0 H CYS A 20 -6.770 -1.290 2.686 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.986 -3.899 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.276 -2.234 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.690 -2.584 3.855 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.826 -4.202 6.213 1.00 0.00 H new ATOM 291 N ASP A 21 -8.444 -3.873 1.238 1.00 0.00 N ATOM 292 CA ASP A 21 -9.137 -4.703 0.250 1.00 0.00 C ATOM 293 C ASP A 21 -8.179 -5.279 -0.803 1.00 0.00 C ATOM 294 O ASP A 21 -8.251 -6.468 -1.106 1.00 0.00 O ATOM 295 CB ASP A 21 -10.272 -3.900 -0.403 1.00 0.00 C ATOM 296 CG ASP A 21 -11.364 -4.839 -0.948 1.00 0.00 C ATOM 297 OD1 ASP A 21 -12.161 -5.367 -0.134 1.00 0.00 O ATOM 298 OD2 ASP A 21 -11.440 -5.047 -2.181 1.00 0.00 O ATOM 0 H ASP A 21 -8.757 -2.902 1.249 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.566 -5.558 0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.706 -3.216 0.326 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.873 -3.291 -1.214 1.00 0.00 H new ATOM 302 N TRP A 22 -7.231 -4.477 -1.311 1.00 0.00 N ATOM 303 CA TRP A 22 -6.216 -4.930 -2.268 1.00 0.00 C ATOM 304 C TRP A 22 -5.225 -5.905 -1.641 1.00 0.00 C ATOM 305 O TRP A 22 -5.062 -6.994 -2.170 1.00 0.00 O ATOM 306 CB TRP A 22 -5.484 -3.720 -2.855 1.00 0.00 C ATOM 307 CG TRP A 22 -4.538 -3.977 -3.983 1.00 0.00 C ATOM 308 CD1 TRP A 22 -4.825 -3.753 -5.285 1.00 0.00 C ATOM 309 CD2 TRP A 22 -3.174 -4.511 -3.962 1.00 0.00 C ATOM 310 NE1 TRP A 22 -3.751 -4.115 -6.067 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.737 -4.644 -5.309 1.00 0.00 C ATOM 312 CE3 TRP A 22 -2.270 -4.924 -2.959 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -1.522 -5.237 -5.648 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -1.036 -5.518 -3.284 1.00 0.00 C ATOM 315 CH2 TRP A 22 -0.675 -5.697 -4.630 1.00 0.00 C ATOM 0 H TRP A 22 -7.149 -3.490 -1.066 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.727 -5.469 -3.066 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -6.233 -3.006 -3.198 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -4.928 -3.238 -2.051 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -5.756 -3.351 -5.656 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -3.714 -4.004 -7.080 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.531 -4.781 -1.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -1.236 -5.341 -6.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.367 -5.836 -2.499 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.254 -6.188 -4.880 1.00 0.00 H new ATOM 325 N LEU A 23 -4.590 -5.572 -0.512 1.00 0.00 N ATOM 326 CA LEU A 23 -3.596 -6.444 0.133 1.00 0.00 C ATOM 327 C LEU A 23 -4.227 -7.782 0.516 1.00 0.00 C ATOM 328 O LEU A 23 -3.665 -8.827 0.194 1.00 0.00 O ATOM 329 CB LEU A 23 -2.964 -5.738 1.352 1.00 0.00 C ATOM 330 CG LEU A 23 -2.072 -4.536 0.990 1.00 0.00 C ATOM 331 CD1 LEU A 23 -1.807 -3.653 2.203 1.00 0.00 C ATOM 332 CD2 LEU A 23 -0.704 -4.976 0.478 1.00 0.00 C ATOM 0 H LEU A 23 -4.748 -4.693 -0.019 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.795 -6.650 -0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.760 -5.399 2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.371 -6.462 1.910 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.617 -3.993 0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.174 -2.815 1.911 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.753 -3.276 2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.304 -4.236 2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.107 -4.097 0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.197 -5.557 1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.829 -5.588 -0.415 1.00 0.00 H new ATOM 343 N ARG A 24 -5.439 -7.771 1.084 1.00 0.00 N ATOM 344 CA ARG A 24 -6.253 -8.969 1.339 1.00 0.00 C ATOM 345 C ARG A 24 -6.522 -9.779 0.061 1.00 0.00 C ATOM 346 O ARG A 24 -6.218 -10.971 0.033 1.00 0.00 O ATOM 347 CB ARG A 24 -7.559 -8.521 2.019 1.00 0.00 C ATOM 348 CG ARG A 24 -8.474 -9.689 2.422 1.00 0.00 C ATOM 349 CD ARG A 24 -9.963 -9.377 2.188 1.00 0.00 C ATOM 350 NE ARG A 24 -10.681 -10.562 1.675 1.00 0.00 N ATOM 351 CZ ARG A 24 -10.963 -11.676 2.325 1.00 0.00 C ATOM 352 NH1 ARG A 24 -10.738 -11.814 3.601 1.00 0.00 N ATOM 353 NH2 ARG A 24 -11.473 -12.690 1.689 1.00 0.00 N ATOM 0 H ARG A 24 -5.893 -6.909 1.387 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.705 -9.644 1.996 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.315 -7.938 2.907 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.103 -7.861 1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.198 -10.576 1.852 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.316 -9.924 3.475 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.420 -9.047 3.121 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.058 -8.555 1.479 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.995 -10.514 0.706 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.330 -11.045 4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.970 -12.691 4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.655 -12.625 0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.691 -13.550 2.192 1.00 0.00 H new ATOM 364 N ALA A 25 -7.063 -9.156 -0.989 1.00 0.00 N ATOM 365 CA ALA A 25 -7.391 -9.826 -2.254 1.00 0.00 C ATOM 366 C ALA A 25 -6.153 -10.352 -3.016 1.00 0.00 C ATOM 367 O ALA A 25 -6.220 -11.396 -3.669 1.00 0.00 O ATOM 368 CB ALA A 25 -8.207 -8.863 -3.126 1.00 0.00 C ATOM 0 H ALA A 25 -7.289 -8.161 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.978 -10.713 -2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.457 -9.349 -4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.124 -8.589 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.620 -7.966 -3.325 1.00 0.00 H new ATOM 374 N THR A 26 -5.021 -9.654 -2.910 1.00 0.00 N ATOM 375 CA THR A 26 -3.719 -10.037 -3.479 1.00 0.00 C ATOM 376 C THR A 26 -3.124 -11.250 -2.755 1.00 0.00 C ATOM 377 O THR A 26 -2.701 -12.198 -3.419 1.00 0.00 O ATOM 378 CB THR A 26 -2.758 -8.836 -3.420 1.00 0.00 C ATOM 379 OG1 THR A 26 -3.202 -7.874 -4.347 1.00 0.00 O ATOM 380 CG2 THR A 26 -1.314 -9.144 -3.815 1.00 0.00 C ATOM 0 H THR A 26 -4.980 -8.769 -2.405 1.00 0.00 H new ATOM 0 HA THR A 26 -3.867 -10.326 -4.520 1.00 0.00 H new ATOM 0 HB THR A 26 -2.764 -8.511 -2.380 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.692 -7.046 -4.228 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.715 -8.236 -3.742 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.907 -9.902 -3.145 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.288 -9.514 -4.840 1.00 0.00 H new ATOM 388 N GLY A 27 -3.107 -11.249 -1.414 1.00 0.00 N ATOM 389 CA GLY A 27 -2.655 -12.397 -0.605 1.00 0.00 C ATOM 390 C GLY A 27 -1.989 -12.082 0.741 1.00 0.00 C ATOM 391 O GLY A 27 -1.255 -12.923 1.263 1.00 0.00 O ATOM 0 H GLY A 27 -3.407 -10.450 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.516 -13.037 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.952 -12.977 -1.203 1.00 0.00 H new ATOM 395 N PHE A 28 -2.195 -10.884 1.300 1.00 0.00 N ATOM 396 CA PHE A 28 -1.424 -10.329 2.420 1.00 0.00 C ATOM 397 C PHE A 28 -2.288 -9.520 3.418 1.00 0.00 C ATOM 398 O PHE A 28 -2.087 -8.311 3.577 1.00 0.00 O ATOM 399 CB PHE A 28 -0.297 -9.441 1.870 1.00 0.00 C ATOM 400 CG PHE A 28 0.615 -10.060 0.830 1.00 0.00 C ATOM 401 CD1 PHE A 28 1.657 -10.918 1.230 1.00 0.00 C ATOM 402 CD2 PHE A 28 0.440 -9.747 -0.533 1.00 0.00 C ATOM 403 CE1 PHE A 28 2.517 -11.473 0.266 1.00 0.00 C ATOM 404 CE2 PHE A 28 1.305 -10.301 -1.494 1.00 0.00 C ATOM 405 CZ PHE A 28 2.335 -11.170 -1.096 1.00 0.00 C ATOM 0 H PHE A 28 -2.927 -10.253 0.975 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.016 -11.173 2.976 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.748 -8.548 1.438 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.317 -9.113 2.709 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.796 -11.150 2.276 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.356 -9.084 -0.839 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.317 -12.132 0.571 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.177 -10.058 -2.539 1.00 0.00 H new ATOM 0 HZ PHE A 28 2.988 -11.606 -1.837 1.00 0.00 H new ATOM 414 N PRO A 29 -3.247 -10.144 4.129 1.00 0.00 N ATOM 415 CA PRO A 29 -4.098 -9.433 5.090 1.00 0.00 C ATOM 416 C PRO A 29 -3.312 -8.836 6.282 1.00 0.00 C ATOM 417 O PRO A 29 -3.814 -7.950 6.972 1.00 0.00 O ATOM 418 CB PRO A 29 -5.175 -10.447 5.500 1.00 0.00 C ATOM 419 CG PRO A 29 -4.533 -11.813 5.255 1.00 0.00 C ATOM 420 CD PRO A 29 -3.525 -11.574 4.131 1.00 0.00 C ATOM 0 HA PRO A 29 -4.549 -8.547 4.644 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.458 -10.324 6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.082 -10.323 4.908 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.042 -12.186 6.154 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.278 -12.555 4.967 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -2.613 -12.147 4.298 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -3.930 -11.893 3.171 1.00 0.00 H new ATOM 425 N GLN A 30 -2.059 -9.261 6.500 1.00 0.00 N ATOM 426 CA GLN A 30 -1.143 -8.710 7.510 1.00 0.00 C ATOM 427 C GLN A 30 -0.619 -7.300 7.189 1.00 0.00 C ATOM 428 O GLN A 30 -0.538 -6.469 8.092 1.00 0.00 O ATOM 429 CB GLN A 30 0.031 -9.692 7.685 1.00 0.00 C ATOM 430 CG GLN A 30 1.150 -9.225 8.636 1.00 0.00 C ATOM 431 CD GLN A 30 0.682 -8.935 10.064 1.00 0.00 C ATOM 432 OE1 GLN A 30 0.520 -9.823 10.890 1.00 0.00 O ATOM 433 NE2 GLN A 30 0.460 -7.687 10.414 1.00 0.00 N ATOM 0 H GLN A 30 -1.642 -10.021 5.962 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.710 -8.597 8.434 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.362 -10.640 8.053 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.468 -9.887 6.706 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.926 -9.990 8.669 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.607 -8.324 8.226 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.591 -6.936 9.736 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.157 -7.470 11.363 1.00 0.00 H new ATOM 440 N TYR A 31 -0.245 -6.990 5.946 1.00 0.00 N ATOM 441 CA TYR A 31 0.321 -5.671 5.616 1.00 0.00 C ATOM 442 C TYR A 31 -0.676 -4.529 5.851 1.00 0.00 C ATOM 443 O TYR A 31 -0.321 -3.468 6.368 1.00 0.00 O ATOM 444 CB TYR A 31 0.752 -5.656 4.151 1.00 0.00 C ATOM 445 CG TYR A 31 2.023 -6.409 3.798 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.184 -6.324 4.594 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.040 -7.189 2.628 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.336 -7.054 4.242 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.173 -7.952 2.295 1.00 0.00 C ATOM 450 CZ TYR A 31 4.330 -7.881 3.097 1.00 0.00 C ATOM 451 OH TYR A 31 5.436 -8.603 2.763 1.00 0.00 O ATOM 0 H TYR A 31 -0.321 -7.627 5.153 1.00 0.00 H new ATOM 0 HA TYR A 31 1.174 -5.511 6.276 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.062 -6.067 3.554 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.878 -4.617 3.846 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.190 -5.699 5.474 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.176 -7.202 1.980 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.226 -6.981 4.849 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.157 -8.592 1.425 1.00 0.00 H new ATOM 0 HH TYR A 31 5.257 -9.117 1.948 1.00 0.00 H new ATOM 460 N ALA A 32 -1.948 -4.779 5.534 1.00 0.00 N ATOM 461 CA ALA A 32 -3.044 -3.872 5.843 1.00 0.00 C ATOM 462 C ALA A 32 -3.206 -3.653 7.352 1.00 0.00 C ATOM 463 O ALA A 32 -3.530 -2.550 7.787 1.00 0.00 O ATOM 464 CB ALA A 32 -4.314 -4.478 5.258 1.00 0.00 C ATOM 0 H ALA A 32 -2.244 -5.627 5.051 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.836 -2.893 5.410 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.160 -3.824 5.470 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.201 -4.588 4.179 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.490 -5.456 5.706 1.00 0.00 H new ATOM 470 N GLN A 33 -2.935 -4.692 8.147 1.00 0.00 N ATOM 471 CA GLN A 33 -2.993 -4.651 9.605 1.00 0.00 C ATOM 472 C GLN A 33 -1.798 -3.921 10.228 1.00 0.00 C ATOM 473 O GLN A 33 -1.985 -3.176 11.184 1.00 0.00 O ATOM 474 CB GLN A 33 -3.103 -6.086 10.155 1.00 0.00 C ATOM 475 CG GLN A 33 -4.112 -6.180 11.309 1.00 0.00 C ATOM 476 CD GLN A 33 -5.564 -5.938 10.879 1.00 0.00 C ATOM 477 OE1 GLN A 33 -5.909 -5.796 9.713 1.00 0.00 O ATOM 478 NE2 GLN A 33 -6.482 -5.882 11.817 1.00 0.00 N ATOM 0 H GLN A 33 -2.663 -5.605 7.783 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.878 -4.079 9.884 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.404 -6.760 9.353 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.124 -6.419 10.500 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.037 -7.167 11.766 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.843 -5.453 12.075 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.219 -5.997 12.796 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.458 -5.723 11.567 1.00 0.00 H new ATOM 485 N LEU A 34 -0.592 -4.068 9.667 1.00 0.00 N ATOM 486 CA LEU A 34 0.598 -3.295 10.045 1.00 0.00 C ATOM 487 C LEU A 34 0.386 -1.783 9.843 1.00 0.00 C ATOM 488 O LEU A 34 0.828 -0.979 10.664 1.00 0.00 O ATOM 489 CB LEU A 34 1.797 -3.794 9.225 1.00 0.00 C ATOM 490 CG LEU A 34 2.604 -4.920 9.896 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.221 -5.847 8.846 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.739 -4.374 10.769 1.00 0.00 C ATOM 0 H LEU A 34 -0.412 -4.741 8.922 1.00 0.00 H new ATOM 0 HA LEU A 34 0.791 -3.445 11.107 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.438 -4.148 8.258 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.463 -2.953 9.030 1.00 0.00 H new ATOM 0 HG LEU A 34 1.900 -5.468 10.523 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.787 -6.635 9.344 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.429 -6.293 8.244 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.887 -5.274 8.201 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.281 -5.204 11.222 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.421 -3.788 10.154 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.323 -3.741 11.553 1.00 0.00 H new ATOM 503 N TYR A 35 -0.337 -1.389 8.791 1.00 0.00 N ATOM 504 CA TYR A 35 -0.795 -0.010 8.628 1.00 0.00 C ATOM 505 C TYR A 35 -1.964 0.341 9.560 1.00 0.00 C ATOM 506 O TYR A 35 -1.871 1.314 10.297 1.00 0.00 O ATOM 507 CB TYR A 35 -1.148 0.233 7.167 1.00 0.00 C ATOM 508 CG TYR A 35 -1.707 1.613 6.874 1.00 0.00 C ATOM 509 CD1 TYR A 35 -0.836 2.686 6.595 1.00 0.00 C ATOM 510 CD2 TYR A 35 -3.100 1.802 6.815 1.00 0.00 C ATOM 511 CE1 TYR A 35 -1.359 3.923 6.174 1.00 0.00 C ATOM 512 CE2 TYR A 35 -3.623 3.040 6.403 1.00 0.00 C ATOM 513 CZ TYR A 35 -2.754 4.094 6.046 1.00 0.00 C ATOM 514 OH TYR A 35 -3.253 5.286 5.614 1.00 0.00 O ATOM 0 H TYR A 35 -0.619 -2.013 8.035 1.00 0.00 H new ATOM 0 HA TYR A 35 0.019 0.655 8.917 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.255 0.081 6.561 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.877 -0.514 6.854 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.231 2.559 6.704 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.767 0.997 7.086 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.692 4.742 5.949 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.692 3.185 6.359 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.231 5.238 5.580 1.00 0.00 H new ATOM 523 N GLU A 36 -3.045 -0.440 9.605 1.00 0.00 N ATOM 524 CA GLU A 36 -4.191 -0.181 10.500 1.00 0.00 C ATOM 525 C GLU A 36 -3.803 -0.112 11.999 1.00 0.00 C ATOM 526 O GLU A 36 -4.446 0.606 12.765 1.00 0.00 O ATOM 527 CB GLU A 36 -5.305 -1.205 10.209 1.00 0.00 C ATOM 528 CG GLU A 36 -6.476 -1.163 11.204 1.00 0.00 C ATOM 529 CD GLU A 36 -7.698 -1.948 10.687 1.00 0.00 C ATOM 530 OE1 GLU A 36 -8.448 -1.416 9.833 1.00 0.00 O ATOM 531 OE2 GLU A 36 -7.944 -3.086 11.159 1.00 0.00 O ATOM 0 H GLU A 36 -3.158 -1.271 9.025 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.572 0.817 10.284 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.690 -1.030 9.204 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.873 -2.206 10.215 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.156 -1.578 12.160 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.761 -0.127 11.386 1.00 0.00 H new ATOM 536 N ASP A 37 -2.725 -0.785 12.415 1.00 0.00 N ATOM 537 CA ASP A 37 -2.146 -0.707 13.762 1.00 0.00 C ATOM 538 C ASP A 37 -1.766 0.728 14.170 1.00 0.00 C ATOM 539 O ASP A 37 -2.209 1.192 15.223 1.00 0.00 O ATOM 540 CB ASP A 37 -0.901 -1.619 13.863 1.00 0.00 C ATOM 541 CG ASP A 37 -1.184 -3.031 14.413 1.00 0.00 C ATOM 542 OD1 ASP A 37 -1.993 -3.179 15.361 1.00 0.00 O ATOM 543 OD2 ASP A 37 -0.527 -3.999 13.959 1.00 0.00 O ATOM 0 H ASP A 37 -2.214 -1.421 11.803 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.918 -1.047 14.452 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.453 -1.712 12.874 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.163 -1.135 14.503 1.00 0.00 H new ATOM 547 N PHE A 38 -0.950 1.430 13.369 1.00 0.00 N ATOM 548 CA PHE A 38 -0.477 2.791 13.696 1.00 0.00 C ATOM 549 C PHE A 38 0.143 3.566 12.513 1.00 0.00 C ATOM 550 O PHE A 38 0.836 4.563 12.718 1.00 0.00 O ATOM 551 CB PHE A 38 0.506 2.737 14.890 1.00 0.00 C ATOM 552 CG PHE A 38 0.059 3.636 16.028 1.00 0.00 C ATOM 553 CD1 PHE A 38 0.059 5.038 15.867 1.00 0.00 C ATOM 554 CD2 PHE A 38 -0.456 3.072 17.212 1.00 0.00 C ATOM 555 CE1 PHE A 38 -0.482 5.866 16.868 1.00 0.00 C ATOM 556 CE2 PHE A 38 -0.987 3.903 18.218 1.00 0.00 C ATOM 557 CZ PHE A 38 -1.006 5.300 18.044 1.00 0.00 C ATOM 0 H PHE A 38 -0.599 1.075 12.479 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.369 3.356 13.965 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.587 1.711 15.248 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.499 3.038 14.557 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.476 5.477 14.973 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.444 2.001 17.349 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.495 6.937 16.733 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.380 3.468 19.125 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.422 5.935 18.812 1.00 0.00 H new ATOM 566 N LEU A 39 -0.084 3.116 11.279 1.00 0.00 N ATOM 567 CA LEU A 39 0.583 3.550 10.051 1.00 0.00 C ATOM 568 C LEU A 39 2.110 3.326 10.151 1.00 0.00 C ATOM 569 O LEU A 39 2.848 4.156 10.683 1.00 0.00 O ATOM 570 CB LEU A 39 0.176 4.990 9.647 1.00 0.00 C ATOM 571 CG LEU A 39 -1.234 5.501 10.018 1.00 0.00 C ATOM 572 CD1 LEU A 39 -1.407 6.942 9.537 1.00 0.00 C ATOM 573 CD2 LEU A 39 -2.396 4.704 9.435 1.00 0.00 C ATOM 0 H LEU A 39 -0.782 2.394 11.099 1.00 0.00 H new ATOM 0 HA LEU A 39 0.238 2.925 9.227 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.901 5.673 10.090 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.281 5.071 8.565 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.277 5.398 11.102 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.403 7.297 9.801 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.658 7.576 10.011 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.283 6.982 8.455 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.339 5.147 9.757 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.340 4.722 8.347 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.342 3.673 9.784 1.00 0.00 H new ATOM 584 N PHE A 40 2.589 2.173 9.666 1.00 0.00 N ATOM 585 CA PHE A 40 4.007 1.765 9.692 1.00 0.00 C ATOM 586 C PHE A 40 4.822 2.250 8.462 1.00 0.00 C ATOM 587 O PHE A 40 4.500 1.871 7.334 1.00 0.00 O ATOM 588 CB PHE A 40 4.098 0.236 9.873 1.00 0.00 C ATOM 589 CG PHE A 40 3.846 -0.687 8.678 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.806 -0.467 7.747 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.660 -1.826 8.527 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.617 -1.346 6.663 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.482 -2.696 7.435 1.00 0.00 C ATOM 594 CZ PHE A 40 3.459 -2.457 6.500 1.00 0.00 C ATOM 0 H PHE A 40 1.986 1.475 9.231 1.00 0.00 H new ATOM 0 HA PHE A 40 4.471 2.261 10.544 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.095 0.012 10.252 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.390 -0.042 10.654 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.150 0.383 7.868 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.429 -2.034 9.256 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.822 -1.165 5.955 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.133 -3.549 7.315 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.322 -3.124 5.662 1.00 0.00 H new ATOM 603 N PRO A 41 5.864 3.098 8.609 1.00 0.00 N ATOM 604 CA PRO A 41 6.682 3.563 7.488 1.00 0.00 C ATOM 605 C PRO A 41 7.900 2.658 7.244 1.00 0.00 C ATOM 606 O PRO A 41 9.022 2.971 7.656 1.00 0.00 O ATOM 607 CB PRO A 41 7.060 4.996 7.851 1.00 0.00 C ATOM 608 CG PRO A 41 7.178 4.958 9.377 1.00 0.00 C ATOM 609 CD PRO A 41 6.212 3.849 9.812 1.00 0.00 C ATOM 0 HA PRO A 41 6.143 3.526 6.541 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.998 5.295 7.383 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.301 5.707 7.525 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.199 4.740 9.690 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.907 5.916 9.820 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.678 3.199 10.553 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.321 4.272 10.275 1.00 0.00 H new ATOM 614 N ILE A 42 7.694 1.504 6.602 1.00 0.00 N ATOM 615 CA ILE A 42 8.804 0.593 6.250 1.00 0.00 C ATOM 616 C ILE A 42 9.501 1.035 4.958 1.00 0.00 C ATOM 617 O ILE A 42 9.003 1.876 4.207 1.00 0.00 O ATOM 618 CB ILE A 42 8.372 -0.894 6.190 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.803 -1.320 4.815 1.00 0.00 C ATOM 620 CG2 ILE A 42 7.465 -1.199 7.381 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.630 -2.297 4.812 1.00 0.00 C ATOM 0 H ILE A 42 6.773 1.173 6.313 1.00 0.00 H new ATOM 0 HA ILE A 42 9.529 0.662 7.061 1.00 0.00 H new ATOM 0 HB ILE A 42 9.258 -1.523 6.281 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.492 -0.419 4.285 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.614 -1.765 4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.157 -2.244 7.345 1.00 0.00 H new ATOM 0 HG22 ILE A 42 8.007 -1.012 8.308 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.583 -0.559 7.340 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.334 -2.507 3.784 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.928 -3.225 5.301 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.789 -1.858 5.349 1.00 0.00 H new ATOM 632 N ASP A 43 10.637 0.407 4.675 1.00 0.00 N ATOM 633 CA ASP A 43 11.350 0.561 3.413 1.00 0.00 C ATOM 634 C ASP A 43 11.005 -0.595 2.464 1.00 0.00 C ATOM 635 O ASP A 43 11.203 -1.769 2.799 1.00 0.00 O ATOM 636 CB ASP A 43 12.854 0.629 3.716 1.00 0.00 C ATOM 637 CG ASP A 43 13.706 1.035 2.503 1.00 0.00 C ATOM 638 OD1 ASP A 43 13.158 1.218 1.390 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.941 1.159 2.667 1.00 0.00 O ATOM 0 H ASP A 43 11.094 -0.232 5.325 1.00 0.00 H new ATOM 0 HA ASP A 43 11.050 1.481 2.911 1.00 0.00 H new ATOM 0 HB2 ASP A 43 13.022 1.342 4.523 1.00 0.00 H new ATOM 0 HB3 ASP A 43 13.188 -0.344 4.076 1.00 0.00 H new ATOM 643 N ILE A 44 10.524 -0.276 1.258 1.00 0.00 N ATOM 644 CA ILE A 44 10.340 -1.259 0.179 1.00 0.00 C ATOM 645 C ILE A 44 11.644 -2.009 -0.115 1.00 0.00 C ATOM 646 O ILE A 44 11.586 -3.187 -0.439 1.00 0.00 O ATOM 647 CB ILE A 44 9.791 -0.592 -1.101 1.00 0.00 C ATOM 648 CG1 ILE A 44 8.430 0.095 -0.861 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.683 -1.598 -2.264 1.00 0.00 C ATOM 650 CD1 ILE A 44 7.257 -0.840 -0.547 1.00 0.00 C ATOM 0 H ILE A 44 10.250 0.672 1.000 1.00 0.00 H new ATOM 0 HA ILE A 44 9.602 -1.985 0.521 1.00 0.00 H new ATOM 0 HB ILE A 44 10.510 0.179 -1.378 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.540 0.799 -0.036 1.00 0.00 H new ATOM 0 HG13 ILE A 44 8.178 0.679 -1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.293 -1.092 -3.147 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.669 -2.006 -2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.010 -2.408 -1.983 1.00 0.00 H new ATOM 0 HD11 ILE A 44 6.352 -0.251 -0.397 1.00 0.00 H new ATOM 0 HD12 ILE A 44 7.108 -1.528 -1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.476 -1.407 0.358 1.00 0.00 H new ATOM 661 N SER A 45 12.820 -1.399 0.069 1.00 0.00 N ATOM 662 CA SER A 45 14.110 -2.100 -0.070 1.00 0.00 C ATOM 663 C SER A 45 14.270 -3.291 0.892 1.00 0.00 C ATOM 664 O SER A 45 14.938 -4.268 0.545 1.00 0.00 O ATOM 665 CB SER A 45 15.284 -1.119 0.076 1.00 0.00 C ATOM 666 OG SER A 45 16.095 -1.160 -1.088 1.00 0.00 O ATOM 0 H SER A 45 12.909 -0.414 0.317 1.00 0.00 H new ATOM 0 HA SER A 45 14.119 -2.520 -1.076 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.907 -0.108 0.232 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.878 -1.377 0.953 1.00 0.00 H new ATOM 0 HG SER A 45 16.840 -0.531 -0.990 1.00 0.00 H new ATOM 893 N GLU A 60 6.228 -4.518 -7.661 1.00 0.00 N ATOM 894 CA GLU A 60 5.699 -3.230 -8.143 1.00 0.00 C ATOM 895 C GLU A 60 4.205 -3.056 -7.821 1.00 0.00 C ATOM 896 O GLU A 60 3.761 -1.954 -7.498 1.00 0.00 O ATOM 897 CB GLU A 60 5.965 -3.039 -9.644 1.00 0.00 C ATOM 898 CG GLU A 60 7.456 -2.792 -9.932 1.00 0.00 C ATOM 899 CD GLU A 60 7.641 -1.804 -11.098 1.00 0.00 C ATOM 900 OE1 GLU A 60 7.587 -0.572 -10.866 1.00 0.00 O ATOM 901 OE2 GLU A 60 7.847 -2.247 -12.256 1.00 0.00 O ATOM 0 HA GLU A 60 6.237 -2.450 -7.603 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.631 -3.923 -10.188 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.379 -2.197 -10.013 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.942 -2.399 -9.039 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.944 -3.737 -10.171 1.00 0.00 H new ATOM 906 N ALA A 61 3.446 -4.152 -7.830 1.00 0.00 N ATOM 907 CA ALA A 61 2.058 -4.223 -7.402 1.00 0.00 C ATOM 908 C ALA A 61 1.907 -4.048 -5.876 1.00 0.00 C ATOM 909 O ALA A 61 1.158 -3.180 -5.431 1.00 0.00 O ATOM 910 CB ALA A 61 1.518 -5.574 -7.889 1.00 0.00 C ATOM 0 H ALA A 61 3.803 -5.052 -8.151 1.00 0.00 H new ATOM 0 HA ALA A 61 1.482 -3.403 -7.832 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.474 -5.677 -7.592 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.593 -5.626 -8.975 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.103 -6.380 -7.446 1.00 0.00 H new ATOM 916 N LEU A 62 2.641 -4.824 -5.067 1.00 0.00 N ATOM 917 CA LEU A 62 2.591 -4.762 -3.601 1.00 0.00 C ATOM 918 C LEU A 62 3.108 -3.406 -3.101 1.00 0.00 C ATOM 919 O LEU A 62 2.406 -2.706 -2.377 1.00 0.00 O ATOM 920 CB LEU A 62 3.388 -5.959 -3.034 1.00 0.00 C ATOM 921 CG LEU A 62 3.112 -6.391 -1.579 1.00 0.00 C ATOM 922 CD1 LEU A 62 4.386 -7.003 -0.994 1.00 0.00 C ATOM 923 CD2 LEU A 62 2.645 -5.280 -0.652 1.00 0.00 C ATOM 0 H LEU A 62 3.296 -5.523 -5.419 1.00 0.00 H new ATOM 0 HA LEU A 62 1.563 -4.839 -3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.202 -6.819 -3.678 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.449 -5.722 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 62 2.289 -7.104 -1.636 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.202 -7.312 0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.678 -7.870 -1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.187 -6.264 -1.013 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.478 -5.685 0.346 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.406 -4.501 -0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.715 -4.856 -1.031 1.00 0.00 H new ATOM 934 N CYS A 63 4.278 -2.978 -3.574 1.00 0.00 N ATOM 935 CA CYS A 63 4.831 -1.636 -3.426 1.00 0.00 C ATOM 936 C CYS A 63 3.834 -0.549 -3.821 1.00 0.00 C ATOM 937 O CYS A 63 3.869 0.500 -3.206 1.00 0.00 O ATOM 938 CB CYS A 63 6.131 -1.512 -4.243 1.00 0.00 C ATOM 939 SG CYS A 63 6.854 0.155 -4.157 1.00 0.00 S ATOM 0 H CYS A 63 4.898 -3.594 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 63 5.054 -1.485 -2.370 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.857 -2.238 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.927 -1.762 -5.284 1.00 0.00 H new ATOM 0 HG CYS A 63 7.945 0.192 -4.863 1.00 0.00 H new ATOM 944 N ARG A 64 2.893 -0.745 -4.753 1.00 0.00 N ATOM 945 CA ARG A 64 1.878 0.291 -5.023 1.00 0.00 C ATOM 946 C ARG A 64 1.037 0.612 -3.786 1.00 0.00 C ATOM 947 O ARG A 64 0.887 1.785 -3.441 1.00 0.00 O ATOM 948 CB ARG A 64 1.013 -0.069 -6.238 1.00 0.00 C ATOM 949 CG ARG A 64 0.272 1.188 -6.718 1.00 0.00 C ATOM 950 CD ARG A 64 -0.185 1.066 -8.175 1.00 0.00 C ATOM 951 NE ARG A 64 -1.515 0.441 -8.317 1.00 0.00 N ATOM 952 CZ ARG A 64 -2.681 1.039 -8.145 1.00 0.00 C ATOM 953 NH1 ARG A 64 -2.778 2.241 -7.651 1.00 0.00 N ATOM 954 NH2 ARG A 64 -3.788 0.430 -8.458 1.00 0.00 N ATOM 0 H ARG A 64 2.810 -1.587 -5.322 1.00 0.00 H new ATOM 0 HA ARG A 64 2.414 1.206 -5.274 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.636 -0.467 -7.039 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.299 -0.848 -5.973 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.594 1.363 -6.080 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.925 2.055 -6.615 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -0.207 2.058 -8.626 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.546 0.479 -8.730 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.536 -0.546 -8.572 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -1.937 2.752 -7.383 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -3.695 2.671 -7.532 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.760 -0.516 -8.839 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.684 0.898 -8.322 1.00 0.00 H new ATOM 965 N ARG A 65 0.551 -0.413 -3.076 1.00 0.00 N ATOM 966 CA ARG A 65 -0.149 -0.231 -1.795 1.00 0.00 C ATOM 967 C ARG A 65 0.804 0.055 -0.651 1.00 0.00 C ATOM 968 O ARG A 65 0.584 1.019 0.069 1.00 0.00 O ATOM 969 CB ARG A 65 -1.036 -1.440 -1.464 1.00 0.00 C ATOM 970 CG ARG A 65 -2.259 -1.563 -2.380 1.00 0.00 C ATOM 971 CD ARG A 65 -3.071 -0.262 -2.487 1.00 0.00 C ATOM 972 NE ARG A 65 -4.419 -0.492 -3.032 1.00 0.00 N ATOM 973 CZ ARG A 65 -4.765 -0.519 -4.305 1.00 0.00 C ATOM 974 NH1 ARG A 65 -3.895 -0.444 -5.272 1.00 0.00 N ATOM 975 NH2 ARG A 65 -6.017 -0.628 -4.626 1.00 0.00 N ATOM 0 H ARG A 65 0.630 -1.387 -3.369 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.787 0.644 -1.915 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.441 -2.350 -1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.371 -1.364 -0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.930 -1.861 -3.376 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -2.906 -2.357 -2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -3.153 0.196 -1.501 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.539 0.445 -3.124 1.00 0.00 H new ATOM 0 HE ARG A 65 -5.165 -0.647 -2.354 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -2.901 -0.361 -5.058 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -4.208 -0.469 -6.243 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -6.727 -0.692 -3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -6.292 -0.649 -5.608 1.00 0.00 H new ATOM 986 N LEU A 66 1.874 -0.714 -0.483 1.00 0.00 N ATOM 987 CA LEU A 66 2.833 -0.472 0.592 1.00 0.00 C ATOM 988 C LEU A 66 3.483 0.911 0.493 1.00 0.00 C ATOM 989 O LEU A 66 3.536 1.575 1.507 1.00 0.00 O ATOM 990 CB LEU A 66 3.867 -1.604 0.678 1.00 0.00 C ATOM 991 CG LEU A 66 3.802 -2.407 1.984 1.00 0.00 C ATOM 992 CD1 LEU A 66 2.452 -3.045 2.266 1.00 0.00 C ATOM 993 CD2 LEU A 66 4.832 -3.521 1.916 1.00 0.00 C ATOM 0 H LEU A 66 2.101 -1.511 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 66 2.277 -0.472 1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.719 -2.283 -0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.866 -1.180 0.573 1.00 0.00 H new ATOM 0 HG LEU A 66 3.992 -1.695 2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.498 -3.592 3.208 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.690 -2.269 2.334 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.199 -3.733 1.459 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.800 -4.103 2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.610 -4.170 1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.826 -3.091 1.793 1.00 0.00 H new ATOM 1004 N ASN A 67 3.881 1.419 -0.677 1.00 0.00 N ATOM 1005 CA ASN A 67 4.313 2.816 -0.855 1.00 0.00 C ATOM 1006 C ASN A 67 3.247 3.775 -0.327 1.00 0.00 C ATOM 1007 O ASN A 67 3.573 4.591 0.522 1.00 0.00 O ATOM 1008 CB ASN A 67 4.640 3.124 -2.331 1.00 0.00 C ATOM 1009 CG ASN A 67 5.051 4.567 -2.590 1.00 0.00 C ATOM 1010 OD1 ASN A 67 4.283 5.505 -2.440 1.00 0.00 O ATOM 1011 ND2 ASN A 67 6.266 4.799 -3.030 1.00 0.00 N ATOM 0 H ASN A 67 3.914 0.871 -1.537 1.00 0.00 H new ATOM 0 HA ASN A 67 5.228 2.958 -0.279 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.443 2.464 -2.659 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.767 2.891 -2.941 1.00 0.00 H new ATOM 0 HD21 ASN A 67 6.558 5.753 -3.242 1.00 0.00 H new ATOM 0 HD22 ASN A 67 6.918 4.025 -3.160 1.00 0.00 H new ATOM 1017 N THR A 68 1.987 3.638 -0.747 1.00 0.00 N ATOM 1018 CA THR A 68 0.867 4.432 -0.220 1.00 0.00 C ATOM 1019 C THR A 68 0.782 4.367 1.305 1.00 0.00 C ATOM 1020 O THR A 68 0.707 5.410 1.948 1.00 0.00 O ATOM 1021 CB THR A 68 -0.447 3.994 -0.886 1.00 0.00 C ATOM 1022 OG1 THR A 68 -0.476 4.539 -2.185 1.00 0.00 O ATOM 1023 CG2 THR A 68 -1.714 4.460 -0.178 1.00 0.00 C ATOM 0 H THR A 68 1.710 2.970 -1.466 1.00 0.00 H new ATOM 0 HA THR A 68 1.047 5.478 -0.468 1.00 0.00 H new ATOM 0 HB THR A 68 -0.451 2.904 -0.859 1.00 0.00 H new ATOM 0 HG1 THR A 68 -1.306 4.272 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 68 -2.588 4.102 -0.722 1.00 0.00 H new ATOM 0 HG22 THR A 68 -1.731 4.063 0.837 1.00 0.00 H new ATOM 0 HG23 THR A 68 -1.731 5.549 -0.141 1.00 0.00 H new ATOM 1031 N LEU A 69 0.845 3.175 1.902 1.00 0.00 N ATOM 1032 CA LEU A 69 0.760 2.982 3.352 1.00 0.00 C ATOM 1033 C LEU A 69 1.991 3.521 4.095 1.00 0.00 C ATOM 1034 O LEU A 69 1.843 4.288 5.039 1.00 0.00 O ATOM 1035 CB LEU A 69 0.537 1.486 3.651 1.00 0.00 C ATOM 1036 CG LEU A 69 -0.777 0.892 3.101 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -0.818 -0.594 3.448 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -2.069 1.552 3.580 1.00 0.00 C ATOM 0 H LEU A 69 0.958 2.303 1.384 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.087 3.560 3.721 1.00 0.00 H new ATOM 0 HB2 LEU A 69 1.373 0.921 3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.558 1.341 4.731 1.00 0.00 H new ATOM 0 HG LEU A 69 -0.752 1.079 2.028 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.741 -1.031 3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 69 0.036 -1.097 2.995 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.779 -0.716 4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.924 1.050 3.127 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.136 1.475 4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.070 2.603 3.290 1.00 0.00 H new ATOM 1049 N ASN A 70 3.196 3.186 3.642 1.00 0.00 N ATOM 1050 CA ASN A 70 4.484 3.640 4.171 1.00 0.00 C ATOM 1051 C ASN A 70 4.653 5.162 4.042 1.00 0.00 C ATOM 1052 O ASN A 70 5.188 5.810 4.941 1.00 0.00 O ATOM 1053 CB ASN A 70 5.640 2.945 3.420 1.00 0.00 C ATOM 1054 CG ASN A 70 5.636 1.425 3.465 1.00 0.00 C ATOM 1055 OD1 ASN A 70 5.120 0.789 4.371 1.00 0.00 O ATOM 1056 ND2 ASN A 70 6.218 0.791 2.470 1.00 0.00 N ATOM 0 H ASN A 70 3.309 2.554 2.850 1.00 0.00 H new ATOM 0 HA ASN A 70 4.507 3.379 5.229 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.612 3.259 2.377 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.584 3.300 3.835 1.00 0.00 H new ATOM 0 HD21 ASN A 70 6.237 -0.229 2.457 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.650 1.319 1.712 1.00 0.00 H new ATOM 1062 N LYS A 71 4.169 5.745 2.940 1.00 0.00 N ATOM 1063 CA LYS A 71 4.095 7.189 2.714 1.00 0.00 C ATOM 1064 C LYS A 71 3.095 7.811 3.669 1.00 0.00 C ATOM 1065 O LYS A 71 3.503 8.645 4.467 1.00 0.00 O ATOM 1066 CB LYS A 71 3.768 7.480 1.238 1.00 0.00 C ATOM 1067 CG LYS A 71 3.649 8.980 0.921 1.00 0.00 C ATOM 1068 CD LYS A 71 2.196 9.430 0.690 1.00 0.00 C ATOM 1069 CE LYS A 71 1.716 9.084 -0.727 1.00 0.00 C ATOM 1070 NZ LYS A 71 0.294 9.470 -0.929 1.00 0.00 N ATOM 0 H LYS A 71 3.806 5.204 2.155 1.00 0.00 H new ATOM 0 HA LYS A 71 5.063 7.646 2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 71 4.544 7.044 0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 71 2.832 6.986 0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.076 9.555 1.743 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.240 9.207 0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 71 1.545 8.952 1.422 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.118 10.506 0.849 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.341 9.596 -1.459 1.00 0.00 H new ATOM 0 HE3 LYS A 71 1.832 8.014 -0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 0.001 9.223 -1.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -0.304 8.963 -0.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 0.189 10.495 -0.787 1.00 0.00 H new ATOM 1080 N CYS A 72 1.837 7.366 3.683 1.00 0.00 N ATOM 1081 CA CYS A 72 0.818 7.835 4.629 1.00 0.00 C ATOM 1082 C CYS A 72 1.203 7.624 6.105 1.00 0.00 C ATOM 1083 O CYS A 72 0.690 8.329 6.966 1.00 0.00 O ATOM 1084 CB CYS A 72 -0.544 7.210 4.291 1.00 0.00 C ATOM 1085 SG CYS A 72 -1.218 7.989 2.787 1.00 0.00 S ATOM 0 H CYS A 72 1.491 6.662 3.031 1.00 0.00 H new ATOM 0 HA CYS A 72 0.746 8.916 4.512 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -0.435 6.136 4.139 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -1.234 7.346 5.124 1.00 0.00 H new ATOM 0 HG CYS A 72 -2.369 7.457 2.502 1.00 0.00 H new ATOM 1090 N ALA A 73 2.137 6.715 6.396 1.00 0.00 N ATOM 1091 CA ALA A 73 2.763 6.500 7.696 1.00 0.00 C ATOM 1092 C ALA A 73 3.909 7.471 8.048 1.00 0.00 C ATOM 1093 O ALA A 73 4.164 7.703 9.230 1.00 0.00 O ATOM 1094 CB ALA A 73 3.276 5.064 7.688 1.00 0.00 C ATOM 0 H ALA A 73 2.495 6.074 5.687 1.00 0.00 H new ATOM 0 HA ALA A 73 2.015 6.690 8.465 1.00 0.00 H new ATOM 0 HB1 ALA A 73 3.757 4.844 8.641 1.00 0.00 H new ATOM 0 HB2 ALA A 73 2.441 4.380 7.537 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.997 4.940 6.880 1.00 0.00 H new ATOM 1100 N VAL A 74 4.586 8.059 7.055 1.00 0.00 N ATOM 1101 CA VAL A 74 5.650 9.068 7.247 1.00 0.00 C ATOM 1102 C VAL A 74 5.103 10.497 7.118 1.00 0.00 C ATOM 1103 O VAL A 74 5.500 11.377 7.879 1.00 0.00 O ATOM 1104 CB VAL A 74 6.844 8.775 6.298 1.00 0.00 C ATOM 1105 CG1 VAL A 74 7.266 9.917 5.365 1.00 0.00 C ATOM 1106 CG2 VAL A 74 8.083 8.364 7.104 1.00 0.00 C ATOM 0 H VAL A 74 4.411 7.847 6.073 1.00 0.00 H new ATOM 0 HA VAL A 74 6.029 8.994 8.266 1.00 0.00 H new ATOM 0 HB VAL A 74 6.466 7.974 5.662 1.00 0.00 H new ATOM 0 HG11 VAL A 74 8.108 9.594 4.752 1.00 0.00 H new ATOM 0 HG12 VAL A 74 6.430 10.188 4.720 1.00 0.00 H new ATOM 0 HG13 VAL A 74 7.561 10.782 5.959 1.00 0.00 H new ATOM 0 HG21 VAL A 74 8.910 8.163 6.423 1.00 0.00 H new ATOM 0 HG22 VAL A 74 8.360 9.171 7.782 1.00 0.00 H new ATOM 0 HG23 VAL A 74 7.861 7.466 7.680 1.00 0.00 H new