USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 284 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 33 CYS SG : rot -157:sc= 0.834 USER MOD Set 1.2: A 35 SER OG : rot -42:sc= 0.699 USER MOD Set 1.3: A 50 HIS : no HE2:sc= -1.35 K(o=-1,f=-2.9) USER MOD Set 1.4: A 53 HIS : no HD1:sc= -1.19 X(o=-1,f=-1.2) USER MOD Set 2.1: A 21 CYS SG : rot 160:sc= 0.58 USER MOD Set 2.2: A 24 HIS : no HE2:sc= -0.57 K(o=0.59,f=-1.4) USER MOD Set 2.3: A 41 CYS SG : rot -51:sc= 0.0955 USER MOD Set 2.4: A 44 CYS SG : rot 180:sc= 0.487 USER MOD Single : A 20 THR OG1 : rot -32:sc= -0.0397 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -2.08 K(o=-2.1,f=-0.012) USER MOD Single : A 31 MET CE :methyl -147:sc= -1.96! (180deg=-4.57!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -4.01! C(o=-4!,f=-2.7!) USER MOD Single : A 45 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.114) USER MOD Single : A 54 GLN : amide:sc= -11.4! C(o=-11!,f=-9.5!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.884 -9.392 -11.082 1.00 0.00 N ATOM 254 CA THR A 20 -9.929 -7.946 -10.912 1.00 0.00 C ATOM 255 C THR A 20 -8.924 -7.484 -9.863 1.00 0.00 C ATOM 256 O THR A 20 -8.239 -8.298 -9.243 1.00 0.00 O ATOM 257 CB THR A 20 -11.337 -7.472 -10.501 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.852 -8.311 -9.461 1.00 0.00 O ATOM 259 CG2 THR A 20 -12.283 -7.493 -11.692 1.00 0.00 C ATOM 0 HA THR A 20 -9.672 -7.507 -11.876 1.00 0.00 H new ATOM 0 HB THR A 20 -11.260 -6.448 -10.136 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.512 -9.223 -9.577 1.00 0.00 H new ATOM 0 HG21 THR A 20 -13.271 -7.155 -11.378 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.903 -6.831 -12.470 1.00 0.00 H new ATOM 0 HG23 THR A 20 -12.354 -8.508 -12.082 1.00 0.00 H new ATOM 267 N CYS A 21 -8.841 -6.172 -9.668 1.00 0.00 N ATOM 268 CA CYS A 21 -7.919 -5.600 -8.693 1.00 0.00 C ATOM 269 C CYS A 21 -8.438 -5.800 -7.272 1.00 0.00 C ATOM 270 O CYS A 21 -9.637 -5.678 -7.014 1.00 0.00 O ATOM 271 CB CYS A 21 -7.713 -4.110 -8.968 1.00 0.00 C ATOM 272 SG CYS A 21 -6.961 -3.195 -7.584 1.00 0.00 S ATOM 0 H CYS A 21 -9.401 -5.485 -10.172 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.963 -6.115 -8.788 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.081 -3.998 -9.849 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.676 -3.659 -9.207 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.441 -2.089 -8.027 1.00 0.00 H new ATOM 277 N LEU A 22 -7.529 -6.105 -6.354 1.00 0.00 N ATOM 278 CA LEU A 22 -7.893 -6.321 -4.958 1.00 0.00 C ATOM 279 C LEU A 22 -8.792 -5.198 -4.450 1.00 0.00 C ATOM 280 O LEU A 22 -9.941 -5.431 -4.075 1.00 0.00 O ATOM 281 CB LEU A 22 -6.637 -6.416 -4.091 1.00 0.00 C ATOM 282 CG LEU A 22 -5.735 -7.625 -4.345 1.00 0.00 C ATOM 283 CD1 LEU A 22 -4.302 -7.316 -3.942 1.00 0.00 C ATOM 284 CD2 LEU A 22 -6.252 -8.843 -3.593 1.00 0.00 C ATOM 0 H LEU A 22 -6.534 -6.209 -6.551 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.443 -7.260 -4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.048 -5.511 -4.240 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.942 -6.429 -3.045 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.750 -7.848 -5.412 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.675 -8.188 -4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.934 -6.472 -4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.268 -7.067 -2.881 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.598 -9.694 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.267 -8.631 -2.524 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.261 -9.078 -3.931 1.00 0.00 H new ATOM 296 N ASP A 23 -8.261 -3.981 -4.442 1.00 0.00 N ATOM 297 CA ASP A 23 -9.016 -2.820 -3.984 1.00 0.00 C ATOM 298 C ASP A 23 -10.265 -2.614 -4.835 1.00 0.00 C ATOM 299 O ASP A 23 -11.357 -2.395 -4.310 1.00 0.00 O ATOM 300 CB ASP A 23 -8.141 -1.566 -4.027 1.00 0.00 C ATOM 301 CG ASP A 23 -8.668 -0.462 -3.132 1.00 0.00 C ATOM 302 OD1 ASP A 23 -9.868 -0.133 -3.238 1.00 0.00 O ATOM 303 OD2 ASP A 23 -7.880 0.074 -2.325 1.00 0.00 O ATOM 0 H ASP A 23 -7.310 -3.772 -4.747 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.326 -3.002 -2.955 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.127 -1.824 -3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.083 -1.202 -5.053 1.00 0.00 H new ATOM 308 N HIS A 24 -10.096 -2.683 -6.151 1.00 0.00 N ATOM 309 CA HIS A 24 -11.210 -2.503 -7.076 1.00 0.00 C ATOM 310 C HIS A 24 -11.525 -3.805 -7.807 1.00 0.00 C ATOM 311 O HIS A 24 -10.748 -4.258 -8.647 1.00 0.00 O ATOM 312 CB HIS A 24 -10.889 -1.402 -8.086 1.00 0.00 C ATOM 313 CG HIS A 24 -10.255 -0.192 -7.472 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.916 -0.124 -7.151 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.785 1.004 -7.121 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.649 1.059 -6.628 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.767 1.763 -6.599 1.00 0.00 N ATOM 0 H HIS A 24 -9.199 -2.862 -6.602 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.086 -2.210 -6.498 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.222 -1.804 -8.849 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.808 -1.104 -8.590 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -8.237 -0.871 -7.295 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.816 1.305 -7.231 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.682 1.394 -6.283 1.00 0.00 H new ATOM 325 N GLU A 25 -12.668 -4.400 -7.481 1.00 0.00 N ATOM 326 CA GLU A 25 -13.083 -5.650 -8.106 1.00 0.00 C ATOM 327 C GLU A 25 -13.792 -5.386 -9.432 1.00 0.00 C ATOM 328 O GLU A 25 -14.707 -6.113 -9.814 1.00 0.00 O ATOM 329 CB GLU A 25 -14.006 -6.433 -7.169 1.00 0.00 C ATOM 330 CG GLU A 25 -15.344 -5.755 -6.927 1.00 0.00 C ATOM 331 CD GLU A 25 -16.459 -6.746 -6.652 1.00 0.00 C ATOM 332 OE1 GLU A 25 -16.158 -7.854 -6.161 1.00 0.00 O ATOM 333 OE2 GLU A 25 -17.630 -6.414 -6.928 1.00 0.00 O ATOM 0 H GLU A 25 -13.323 -4.037 -6.788 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.189 -6.242 -8.303 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -14.181 -7.424 -7.589 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -13.503 -6.576 -6.213 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -15.253 -5.072 -6.082 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.605 -5.153 -7.797 1.00 0.00 H new ATOM 340 N ASN A 26 -13.360 -4.339 -10.128 1.00 0.00 N ATOM 341 CA ASN A 26 -13.953 -3.978 -11.411 1.00 0.00 C ATOM 342 C ASN A 26 -12.873 -3.717 -12.455 1.00 0.00 C ATOM 343 O ASN A 26 -12.983 -4.157 -13.599 1.00 0.00 O ATOM 344 CB ASN A 26 -14.839 -2.739 -11.256 1.00 0.00 C ATOM 345 CG ASN A 26 -16.125 -3.038 -10.511 1.00 0.00 C ATOM 346 OD1 ASN A 26 -16.939 -3.849 -10.955 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.316 -2.381 -9.372 1.00 0.00 N ATOM 0 H ASN A 26 -12.603 -3.726 -9.826 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.565 -4.814 -11.749 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.286 -1.964 -10.725 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.078 -2.341 -12.242 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.164 -2.540 -8.828 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.615 -1.718 -9.042 1.00 0.00 H new ATOM 354 N GLU A 27 -11.829 -2.998 -12.053 1.00 0.00 N ATOM 355 CA GLU A 27 -10.729 -2.679 -12.955 1.00 0.00 C ATOM 356 C GLU A 27 -9.665 -3.772 -12.923 1.00 0.00 C ATOM 357 O GLU A 27 -9.102 -4.077 -11.871 1.00 0.00 O ATOM 358 CB GLU A 27 -10.105 -1.333 -12.578 1.00 0.00 C ATOM 359 CG GLU A 27 -11.062 -0.161 -12.709 1.00 0.00 C ATOM 360 CD GLU A 27 -11.178 0.340 -14.136 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.147 0.378 -14.838 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.302 0.695 -14.550 1.00 0.00 O ATOM 0 H GLU A 27 -11.722 -2.626 -11.109 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.129 -2.615 -13.967 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.745 -1.384 -11.550 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.236 -1.155 -13.212 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.047 -0.460 -12.351 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.723 0.653 -12.068 1.00 0.00 H new ATOM 369 N LYS A 28 -9.394 -4.360 -14.084 1.00 0.00 N ATOM 370 CA LYS A 28 -8.397 -5.419 -14.192 1.00 0.00 C ATOM 371 C LYS A 28 -6.985 -4.842 -14.161 1.00 0.00 C ATOM 372 O LYS A 28 -6.594 -4.085 -15.049 1.00 0.00 O ATOM 373 CB LYS A 28 -8.607 -6.215 -15.482 1.00 0.00 C ATOM 374 CG LYS A 28 -9.978 -6.860 -15.583 1.00 0.00 C ATOM 375 CD LYS A 28 -9.987 -8.250 -14.970 1.00 0.00 C ATOM 376 CE LYS A 28 -11.191 -9.056 -15.433 1.00 0.00 C ATOM 377 NZ LYS A 28 -10.925 -9.763 -16.717 1.00 0.00 N ATOM 0 H LYS A 28 -9.851 -4.121 -14.964 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.516 -6.086 -13.338 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.463 -5.552 -16.335 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.844 -6.991 -15.548 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.714 -6.234 -15.078 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.276 -6.921 -16.630 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.071 -8.774 -15.241 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.998 -8.169 -13.883 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.458 -9.784 -14.666 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.047 -8.393 -15.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.769 -10.301 -16.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.695 -9.067 -17.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.124 -10.415 -16.595 1.00 0.00 H new ATOM 391 N VAL A 29 -6.225 -5.207 -13.133 1.00 0.00 N ATOM 392 CA VAL A 29 -4.855 -4.728 -12.988 1.00 0.00 C ATOM 393 C VAL A 29 -4.159 -4.636 -14.342 1.00 0.00 C ATOM 394 O VAL A 29 -4.086 -5.617 -15.081 1.00 0.00 O ATOM 395 CB VAL A 29 -4.035 -5.645 -12.062 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.389 -5.388 -10.606 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.260 -7.106 -12.424 1.00 0.00 C ATOM 0 H VAL A 29 -6.534 -5.832 -12.389 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.912 -3.734 -12.544 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.978 -5.419 -12.199 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.800 -6.045 -9.967 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.172 -4.349 -10.357 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.450 -5.585 -10.449 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.673 -7.740 -11.760 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.317 -7.349 -12.317 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.951 -7.277 -13.455 1.00 0.00 H new ATOM 407 N ASN A 30 -3.648 -3.451 -14.659 1.00 0.00 N ATOM 408 CA ASN A 30 -2.957 -3.231 -15.924 1.00 0.00 C ATOM 409 C ASN A 30 -1.600 -2.571 -15.695 1.00 0.00 C ATOM 410 O ASN A 30 -0.860 -2.305 -16.642 1.00 0.00 O ATOM 411 CB ASN A 30 -3.810 -2.362 -16.851 1.00 0.00 C ATOM 412 CG ASN A 30 -4.023 -0.965 -16.299 1.00 0.00 C ATOM 413 OD1 ASN A 30 -3.465 0.007 -16.807 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.835 -0.861 -15.253 1.00 0.00 N ATOM 0 H ASN A 30 -3.699 -2.629 -14.058 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.795 -4.201 -16.394 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.329 -2.295 -17.827 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.777 -2.840 -17.005 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.018 0.053 -14.838 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.276 -1.695 -14.865 1.00 0.00 H new ATOM 421 N MET A 31 -1.281 -2.309 -14.432 1.00 0.00 N ATOM 422 CA MET A 31 -0.013 -1.682 -14.079 1.00 0.00 C ATOM 423 C MET A 31 0.692 -2.465 -12.976 1.00 0.00 C ATOM 424 O MET A 31 0.150 -3.436 -12.447 1.00 0.00 O ATOM 425 CB MET A 31 -0.242 -0.238 -13.628 1.00 0.00 C ATOM 426 CG MET A 31 -0.189 0.769 -14.765 1.00 0.00 C ATOM 427 SD MET A 31 -0.359 2.471 -14.194 1.00 0.00 S ATOM 428 CE MET A 31 -2.041 2.456 -13.580 1.00 0.00 C ATOM 0 H MET A 31 -1.883 -2.521 -13.636 1.00 0.00 H new ATOM 0 HA MET A 31 0.623 -1.682 -14.964 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.213 -0.169 -13.137 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.510 0.026 -12.885 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.756 0.661 -15.297 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.983 0.548 -15.478 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.496 3.434 -13.740 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.616 1.697 -14.111 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.037 2.228 -12.514 1.00 0.00 H new ATOM 438 N TYR A 32 1.903 -2.038 -12.635 1.00 0.00 N ATOM 439 CA TYR A 32 2.683 -2.702 -11.597 1.00 0.00 C ATOM 440 C TYR A 32 3.615 -1.715 -10.901 1.00 0.00 C ATOM 441 O TYR A 32 4.564 -1.209 -11.501 1.00 0.00 O ATOM 442 CB TYR A 32 3.496 -3.851 -12.197 1.00 0.00 C ATOM 443 CG TYR A 32 4.735 -4.196 -11.402 1.00 0.00 C ATOM 444 CD1 TYR A 32 4.670 -5.063 -10.319 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.970 -3.653 -11.734 1.00 0.00 C ATOM 446 CE1 TYR A 32 5.800 -5.380 -9.589 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.105 -3.966 -11.011 1.00 0.00 C ATOM 448 CZ TYR A 32 7.015 -4.830 -9.939 1.00 0.00 C ATOM 449 OH TYR A 32 8.143 -5.143 -9.216 1.00 0.00 O ATOM 0 H TYR A 32 2.366 -1.235 -13.062 1.00 0.00 H new ATOM 0 HA TYR A 32 1.990 -3.103 -10.858 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.862 -4.735 -12.268 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.789 -3.586 -13.213 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.720 -5.497 -10.043 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.044 -2.975 -12.571 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.732 -6.055 -8.749 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.058 -3.537 -11.284 1.00 0.00 H new ATOM 0 HH TYR A 32 8.915 -4.672 -9.594 1.00 0.00 H new ATOM 459 N CYS A 33 3.337 -1.445 -9.630 1.00 0.00 N ATOM 460 CA CYS A 33 4.149 -0.519 -8.849 1.00 0.00 C ATOM 461 C CYS A 33 5.556 -1.071 -8.641 1.00 0.00 C ATOM 462 O CYS A 33 5.743 -2.277 -8.477 1.00 0.00 O ATOM 463 CB CYS A 33 3.490 -0.247 -7.496 1.00 0.00 C ATOM 464 SG CYS A 33 4.174 1.191 -6.611 1.00 0.00 S ATOM 0 H CYS A 33 2.555 -1.854 -9.119 1.00 0.00 H new ATOM 0 HA CYS A 33 4.224 0.416 -9.404 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.422 -0.092 -7.649 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.597 -1.131 -6.868 1.00 0.00 H new ATOM 0 HG CYS A 33 3.941 1.068 -5.338 1.00 0.00 H new ATOM 469 N VAL A 34 6.542 -0.180 -8.647 1.00 0.00 N ATOM 470 CA VAL A 34 7.932 -0.577 -8.457 1.00 0.00 C ATOM 471 C VAL A 34 8.306 -0.580 -6.979 1.00 0.00 C ATOM 472 O VAL A 34 8.994 -1.483 -6.504 1.00 0.00 O ATOM 473 CB VAL A 34 8.892 0.359 -9.216 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.336 -0.065 -8.996 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.554 0.378 -10.699 1.00 0.00 C ATOM 0 H VAL A 34 6.404 0.822 -8.781 1.00 0.00 H new ATOM 0 HA VAL A 34 8.030 -1.587 -8.856 1.00 0.00 H new ATOM 0 HB VAL A 34 8.772 1.370 -8.826 1.00 0.00 H new ATOM 0 HG11 VAL A 34 11.000 0.608 -9.540 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.569 -0.023 -7.932 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.475 -1.083 -9.358 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.242 1.044 -11.220 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.646 -0.629 -11.106 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.532 0.733 -10.835 1.00 0.00 H new ATOM 485 N SER A 35 7.847 0.437 -6.257 1.00 0.00 N ATOM 486 CA SER A 35 8.136 0.554 -4.832 1.00 0.00 C ATOM 487 C SER A 35 7.413 -0.532 -4.040 1.00 0.00 C ATOM 488 O SER A 35 7.982 -1.135 -3.130 1.00 0.00 O ATOM 489 CB SER A 35 7.725 1.935 -4.318 1.00 0.00 C ATOM 490 OG SER A 35 6.316 2.087 -4.338 1.00 0.00 O ATOM 0 H SER A 35 7.274 1.191 -6.635 1.00 0.00 H new ATOM 0 HA SER A 35 9.210 0.427 -4.693 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.095 2.073 -3.302 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.186 2.708 -4.933 1.00 0.00 H new ATOM 0 HG SER A 35 5.958 1.712 -5.170 1.00 0.00 H new ATOM 496 N ASP A 36 6.156 -0.775 -4.394 1.00 0.00 N ATOM 497 CA ASP A 36 5.354 -1.789 -3.718 1.00 0.00 C ATOM 498 C ASP A 36 5.522 -3.149 -4.387 1.00 0.00 C ATOM 499 O ASP A 36 5.210 -4.184 -3.798 1.00 0.00 O ATOM 500 CB ASP A 36 3.879 -1.385 -3.718 1.00 0.00 C ATOM 501 CG ASP A 36 3.599 -0.213 -2.798 1.00 0.00 C ATOM 502 OD1 ASP A 36 3.435 -0.440 -1.581 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.544 0.932 -3.295 1.00 0.00 O ATOM 0 H ASP A 36 5.670 -0.284 -5.145 1.00 0.00 H new ATOM 0 HA ASP A 36 5.702 -1.866 -2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.576 -1.127 -4.733 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.272 -2.237 -3.411 1.00 0.00 H new ATOM 508 N ASP A 37 6.015 -3.140 -5.621 1.00 0.00 N ATOM 509 CA ASP A 37 6.224 -4.373 -6.370 1.00 0.00 C ATOM 510 C ASP A 37 4.975 -5.248 -6.336 1.00 0.00 C ATOM 511 O ASP A 37 5.045 -6.433 -6.011 1.00 0.00 O ATOM 512 CB ASP A 37 7.417 -5.143 -5.803 1.00 0.00 C ATOM 513 CG ASP A 37 8.623 -4.254 -5.572 1.00 0.00 C ATOM 514 OD1 ASP A 37 8.548 -3.367 -4.696 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.643 -4.446 -6.267 1.00 0.00 O ATOM 0 H ASP A 37 6.277 -2.292 -6.123 1.00 0.00 H new ATOM 0 HA ASP A 37 6.432 -4.108 -7.407 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.129 -5.612 -4.862 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.687 -5.946 -6.489 1.00 0.00 H new ATOM 520 N GLN A 38 3.834 -4.656 -6.672 1.00 0.00 N ATOM 521 CA GLN A 38 2.569 -5.382 -6.677 1.00 0.00 C ATOM 522 C GLN A 38 1.724 -4.993 -7.885 1.00 0.00 C ATOM 523 O GLN A 38 1.875 -3.902 -8.437 1.00 0.00 O ATOM 524 CB GLN A 38 1.794 -5.108 -5.387 1.00 0.00 C ATOM 525 CG GLN A 38 0.793 -6.197 -5.036 1.00 0.00 C ATOM 526 CD GLN A 38 -0.502 -6.073 -5.815 1.00 0.00 C ATOM 527 OE1 GLN A 38 -1.094 -4.996 -5.889 1.00 0.00 O ATOM 528 NE2 GLN A 38 -0.948 -7.177 -6.401 1.00 0.00 N ATOM 0 H GLN A 38 3.759 -3.676 -6.944 1.00 0.00 H new ATOM 0 HA GLN A 38 2.790 -6.447 -6.739 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.501 -4.997 -4.565 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.267 -4.159 -5.484 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.239 -7.172 -5.233 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.576 -6.155 -3.969 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.425 -8.048 -6.313 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.814 -7.154 -6.939 1.00 0.00 H new ATOM 537 N LEU A 39 0.833 -5.891 -8.292 1.00 0.00 N ATOM 538 CA LEU A 39 -0.037 -5.642 -9.435 1.00 0.00 C ATOM 539 C LEU A 39 -1.200 -4.734 -9.048 1.00 0.00 C ATOM 540 O LEU A 39 -2.022 -5.088 -8.202 1.00 0.00 O ATOM 541 CB LEU A 39 -0.571 -6.963 -9.992 1.00 0.00 C ATOM 542 CG LEU A 39 0.480 -8.014 -10.353 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.165 -9.381 -10.515 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.218 -7.616 -11.623 1.00 0.00 C ATOM 0 H LEU A 39 0.695 -6.798 -7.847 1.00 0.00 H new ATOM 0 HA LEU A 39 0.551 -5.141 -10.204 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.251 -7.395 -9.258 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.160 -6.747 -10.883 1.00 0.00 H new ATOM 0 HG LEU A 39 1.203 -8.071 -9.539 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.598 -10.115 -10.772 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.646 -9.669 -9.580 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.910 -9.340 -11.309 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.962 -8.375 -11.865 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.507 -7.530 -12.445 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.714 -6.658 -11.470 1.00 0.00 H new ATOM 556 N ILE A 40 -1.263 -3.563 -9.672 1.00 0.00 N ATOM 557 CA ILE A 40 -2.326 -2.606 -9.395 1.00 0.00 C ATOM 558 C ILE A 40 -3.098 -2.258 -10.663 1.00 0.00 C ATOM 559 O ILE A 40 -2.735 -2.684 -11.760 1.00 0.00 O ATOM 560 CB ILE A 40 -1.770 -1.311 -8.774 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.930 -0.547 -9.800 1.00 0.00 C ATOM 562 CG2 ILE A 40 -0.944 -1.628 -7.537 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.768 0.922 -9.476 1.00 0.00 C ATOM 0 H ILE A 40 -0.590 -3.254 -10.373 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.000 -3.081 -8.682 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.608 -0.681 -8.476 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.056 -1.007 -9.865 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.393 -0.645 -10.782 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.558 -0.702 -7.110 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.570 -2.134 -6.802 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.111 -2.275 -7.812 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.162 1.400 -10.246 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.748 1.397 -9.440 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.277 1.029 -8.509 1.00 0.00 H new ATOM 575 N CYS A 41 -4.163 -1.479 -10.507 1.00 0.00 N ATOM 576 CA CYS A 41 -4.986 -1.071 -11.639 1.00 0.00 C ATOM 577 C CYS A 41 -4.847 0.426 -11.901 1.00 0.00 C ATOM 578 O CYS A 41 -4.129 1.127 -11.189 1.00 0.00 O ATOM 579 CB CYS A 41 -6.453 -1.421 -11.382 1.00 0.00 C ATOM 580 SG CYS A 41 -7.273 -0.339 -10.168 1.00 0.00 S ATOM 0 H CYS A 41 -4.477 -1.117 -9.606 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.640 -1.610 -12.521 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.998 -1.370 -12.325 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.514 -2.452 -11.034 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.550 -0.270 -9.090 1.00 0.00 H new ATOM 585 N ALA A 42 -5.539 0.907 -12.929 1.00 0.00 N ATOM 586 CA ALA A 42 -5.494 2.320 -13.284 1.00 0.00 C ATOM 587 C ALA A 42 -5.947 3.194 -12.119 1.00 0.00 C ATOM 588 O ALA A 42 -5.265 4.149 -11.745 1.00 0.00 O ATOM 589 CB ALA A 42 -6.357 2.583 -14.510 1.00 0.00 C ATOM 0 H ALA A 42 -6.137 0.339 -13.530 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.461 2.578 -13.517 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.315 3.642 -14.764 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.987 1.993 -15.349 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.388 2.302 -14.296 1.00 0.00 H new ATOM 595 N LEU A 43 -7.100 2.861 -11.549 1.00 0.00 N ATOM 596 CA LEU A 43 -7.644 3.616 -10.426 1.00 0.00 C ATOM 597 C LEU A 43 -6.644 3.676 -9.275 1.00 0.00 C ATOM 598 O LEU A 43 -6.545 4.685 -8.577 1.00 0.00 O ATOM 599 CB LEU A 43 -8.952 2.985 -9.948 1.00 0.00 C ATOM 600 CG LEU A 43 -10.209 3.372 -10.729 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.340 2.398 -10.437 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.628 4.796 -10.394 1.00 0.00 C ATOM 0 H LEU A 43 -7.676 2.073 -11.846 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.841 4.633 -10.765 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.844 1.901 -9.986 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.101 3.254 -8.902 1.00 0.00 H new ATOM 0 HG LEU A 43 -9.981 3.323 -11.794 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.226 2.689 -11.001 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.038 1.392 -10.729 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.568 2.414 -9.371 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.524 5.054 -10.959 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.837 4.872 -9.327 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.823 5.483 -10.656 1.00 0.00 H new ATOM 614 N CYS A 44 -5.904 2.589 -9.084 1.00 0.00 N ATOM 615 CA CYS A 44 -4.911 2.518 -8.020 1.00 0.00 C ATOM 616 C CYS A 44 -3.827 3.575 -8.214 1.00 0.00 C ATOM 617 O CYS A 44 -3.081 3.894 -7.288 1.00 0.00 O ATOM 618 CB CYS A 44 -4.278 1.125 -7.977 1.00 0.00 C ATOM 619 SG CYS A 44 -5.210 -0.084 -6.982 1.00 0.00 S ATOM 0 H CYS A 44 -5.974 1.745 -9.653 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.416 2.711 -7.073 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.186 0.748 -8.995 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.268 1.209 -7.576 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.598 -1.231 -7.008 1.00 0.00 H new ATOM 624 N LYS A 45 -3.746 4.114 -9.426 1.00 0.00 N ATOM 625 CA LYS A 45 -2.756 5.136 -9.744 1.00 0.00 C ATOM 626 C LYS A 45 -3.403 6.516 -9.818 1.00 0.00 C ATOM 627 O LYS A 45 -2.778 7.524 -9.486 1.00 0.00 O ATOM 628 CB LYS A 45 -2.067 4.812 -11.072 1.00 0.00 C ATOM 629 CG LYS A 45 -1.089 5.882 -11.526 1.00 0.00 C ATOM 630 CD LYS A 45 0.259 5.731 -10.840 1.00 0.00 C ATOM 631 CE LYS A 45 1.117 6.974 -11.020 1.00 0.00 C ATOM 632 NZ LYS A 45 1.268 7.342 -12.455 1.00 0.00 N ATOM 0 H LYS A 45 -4.354 3.860 -10.204 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.011 5.145 -8.948 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.537 3.864 -10.975 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.826 4.675 -11.842 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.958 5.822 -12.606 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.500 6.868 -11.310 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.109 5.542 -9.777 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.781 4.865 -11.247 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.669 7.806 -10.477 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.101 6.802 -10.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.014 8.060 -12.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.526 6.498 -13.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.369 7.725 -12.811 1.00 0.00 H new ATOM 646 N LEU A 46 -4.657 6.554 -10.254 1.00 0.00 N ATOM 647 CA LEU A 46 -5.389 7.810 -10.370 1.00 0.00 C ATOM 648 C LEU A 46 -5.621 8.434 -8.997 1.00 0.00 C ATOM 649 O LEU A 46 -5.188 9.556 -8.733 1.00 0.00 O ATOM 650 CB LEU A 46 -6.729 7.579 -11.070 1.00 0.00 C ATOM 651 CG LEU A 46 -6.721 7.708 -12.594 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.368 7.303 -13.157 1.00 0.00 C ATOM 653 CD2 LEU A 46 -7.830 6.865 -13.206 1.00 0.00 C ATOM 0 H LEU A 46 -5.188 5.729 -10.533 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.789 8.498 -10.965 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.084 6.581 -10.812 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.453 8.289 -10.669 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.901 8.752 -12.852 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.381 7.401 -14.242 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.594 7.949 -12.744 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.158 6.268 -12.889 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.809 6.969 -14.291 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -7.681 5.819 -12.939 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.795 7.203 -12.827 1.00 0.00 H new ATOM 665 N VAL A 47 -6.304 7.699 -8.126 1.00 0.00 N ATOM 666 CA VAL A 47 -6.590 8.178 -6.779 1.00 0.00 C ATOM 667 C VAL A 47 -6.028 7.229 -5.727 1.00 0.00 C ATOM 668 O VAL A 47 -5.963 7.564 -4.545 1.00 0.00 O ATOM 669 CB VAL A 47 -8.105 8.341 -6.551 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.681 9.373 -7.509 1.00 0.00 C ATOM 671 CG2 VAL A 47 -8.813 7.004 -6.706 1.00 0.00 C ATOM 0 H VAL A 47 -6.670 6.769 -8.329 1.00 0.00 H new ATOM 0 HA VAL A 47 -6.108 9.151 -6.680 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.266 8.696 -5.533 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.752 9.475 -7.333 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.193 10.334 -7.345 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.511 9.051 -8.536 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -9.882 7.137 -6.542 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.646 6.618 -7.712 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -8.419 6.297 -5.976 1.00 0.00 H new ATOM 681 N GLY A 48 -5.621 6.042 -6.166 1.00 0.00 N ATOM 682 CA GLY A 48 -5.069 5.062 -5.249 1.00 0.00 C ATOM 683 C GLY A 48 -3.912 5.612 -4.439 1.00 0.00 C ATOM 684 O GLY A 48 -3.536 6.775 -4.593 1.00 0.00 O ATOM 0 H GLY A 48 -5.664 5.742 -7.140 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.852 4.721 -4.572 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -4.733 4.191 -5.812 1.00 0.00 H new ATOM 688 N ARG A 49 -3.347 4.777 -3.574 1.00 0.00 N ATOM 689 CA ARG A 49 -2.228 5.188 -2.735 1.00 0.00 C ATOM 690 C ARG A 49 -0.951 5.323 -3.559 1.00 0.00 C ATOM 691 O ARG A 49 0.060 5.835 -3.078 1.00 0.00 O ATOM 692 CB ARG A 49 -2.013 4.180 -1.604 1.00 0.00 C ATOM 693 CG ARG A 49 -2.802 4.501 -0.345 1.00 0.00 C ATOM 694 CD ARG A 49 -2.422 3.576 0.801 1.00 0.00 C ATOM 695 NE ARG A 49 -1.193 4.002 1.464 1.00 0.00 N ATOM 696 CZ ARG A 49 -1.092 5.117 2.179 1.00 0.00 C ATOM 697 NH1 ARG A 49 -2.142 5.914 2.322 1.00 0.00 N ATOM 698 NH2 ARG A 49 0.061 5.437 2.753 1.00 0.00 N ATOM 0 H ARG A 49 -3.646 3.812 -3.436 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.468 6.161 -2.305 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.294 3.187 -1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -0.952 4.143 -1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.621 5.536 -0.054 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.869 4.410 -0.549 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.234 3.546 1.527 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -2.296 2.562 0.422 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.367 3.411 1.373 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.030 5.672 1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.062 6.770 2.872 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.871 4.827 2.645 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.137 6.293 3.302 1.00 0.00 H new ATOM 712 N HIS A 50 -1.005 4.861 -4.804 1.00 0.00 N ATOM 713 CA HIS A 50 0.147 4.930 -5.696 1.00 0.00 C ATOM 714 C HIS A 50 0.138 6.229 -6.496 1.00 0.00 C ATOM 715 O HIS A 50 0.613 6.274 -7.631 1.00 0.00 O ATOM 716 CB HIS A 50 0.155 3.732 -6.647 1.00 0.00 C ATOM 717 CG HIS A 50 -0.157 2.431 -5.974 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.811 1.512 -5.627 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.338 1.898 -5.583 1.00 0.00 C ATOM 720 CE1 HIS A 50 0.239 0.469 -5.053 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.065 0.678 -5.013 1.00 0.00 N ATOM 0 H HIS A 50 -1.834 4.435 -5.218 1.00 0.00 H new ATOM 0 HA HIS A 50 1.050 4.906 -5.086 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.571 3.904 -7.441 1.00 0.00 H new ATOM 0 HB3 HIS A 50 1.134 3.661 -7.121 1.00 0.00 H new ATOM 0 HD1 HIS A 50 1.812 1.621 -5.788 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.313 2.348 -5.698 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.750 -0.406 -4.680 1.00 0.00 H new ATOM 729 N ARG A 51 -0.405 7.283 -5.896 1.00 0.00 N ATOM 730 CA ARG A 51 -0.478 8.583 -6.553 1.00 0.00 C ATOM 731 C ARG A 51 0.917 9.168 -6.757 1.00 0.00 C ATOM 732 O ARG A 51 1.206 9.763 -7.795 1.00 0.00 O ATOM 733 CB ARG A 51 -1.332 9.548 -5.729 1.00 0.00 C ATOM 734 CG ARG A 51 -2.807 9.520 -6.094 1.00 0.00 C ATOM 735 CD ARG A 51 -3.468 10.866 -5.844 1.00 0.00 C ATOM 736 NE ARG A 51 -2.803 11.946 -6.569 1.00 0.00 N ATOM 737 CZ ARG A 51 -3.177 13.218 -6.497 1.00 0.00 C ATOM 738 NH1 ARG A 51 -4.205 13.569 -5.737 1.00 0.00 N ATOM 739 NH2 ARG A 51 -2.521 14.143 -7.187 1.00 0.00 N ATOM 0 H ARG A 51 -0.801 7.263 -4.956 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.941 8.443 -7.530 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.223 9.304 -4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.952 10.561 -5.863 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.918 9.248 -7.144 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.313 8.751 -5.510 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -4.514 10.818 -6.146 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.454 11.084 -4.776 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.008 11.710 -7.163 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.711 12.861 -5.205 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.490 14.547 -5.684 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.729 13.877 -7.773 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.808 15.120 -7.132 1.00 0.00 H new ATOM 753 N ASP A 52 1.777 8.994 -5.760 1.00 0.00 N ATOM 754 CA ASP A 52 3.141 9.504 -5.829 1.00 0.00 C ATOM 755 C ASP A 52 4.144 8.359 -5.938 1.00 0.00 C ATOM 756 O ASP A 52 5.314 8.509 -5.584 1.00 0.00 O ATOM 757 CB ASP A 52 3.453 10.357 -4.598 1.00 0.00 C ATOM 758 CG ASP A 52 4.885 10.854 -4.587 1.00 0.00 C ATOM 759 OD1 ASP A 52 5.491 10.947 -5.675 1.00 0.00 O ATOM 760 OD2 ASP A 52 5.400 11.152 -3.489 1.00 0.00 O ATOM 0 H ASP A 52 1.554 8.503 -4.894 1.00 0.00 H new ATOM 0 HA ASP A 52 3.226 10.124 -6.721 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.775 11.210 -4.569 1.00 0.00 H new ATOM 0 HB3 ASP A 52 3.267 9.772 -3.697 1.00 0.00 H new ATOM 765 N HIS A 53 3.678 7.215 -6.428 1.00 0.00 N ATOM 766 CA HIS A 53 4.534 6.044 -6.582 1.00 0.00 C ATOM 767 C HIS A 53 4.953 5.866 -8.038 1.00 0.00 C ATOM 768 O HIS A 53 4.426 6.529 -8.931 1.00 0.00 O ATOM 769 CB HIS A 53 3.812 4.790 -6.090 1.00 0.00 C ATOM 770 CG HIS A 53 3.880 4.602 -4.606 1.00 0.00 C ATOM 771 ND1 HIS A 53 3.213 3.593 -3.943 1.00 0.00 N ATOM 772 CD2 HIS A 53 4.542 5.302 -3.655 1.00 0.00 C ATOM 773 CE1 HIS A 53 3.461 3.681 -2.649 1.00 0.00 C ATOM 774 NE2 HIS A 53 4.266 4.709 -2.447 1.00 0.00 N ATOM 0 H HIS A 53 2.713 7.074 -6.725 1.00 0.00 H new ATOM 0 HA HIS A 53 5.430 6.197 -5.980 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.766 4.840 -6.394 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.244 3.917 -6.579 1.00 0.00 H new ATOM 0 HD2 HIS A 53 5.170 6.166 -3.816 1.00 0.00 H new ATOM 0 HE1 HIS A 53 3.072 3.024 -1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.624 5.013 -1.542 1.00 0.00 H new ATOM 782 N GLN A 54 5.905 4.968 -8.269 1.00 0.00 N ATOM 783 CA GLN A 54 6.396 4.704 -9.617 1.00 0.00 C ATOM 784 C GLN A 54 5.796 3.417 -10.173 1.00 0.00 C ATOM 785 O GLN A 54 5.915 2.352 -9.566 1.00 0.00 O ATOM 786 CB GLN A 54 7.923 4.612 -9.618 1.00 0.00 C ATOM 787 CG GLN A 54 8.536 4.695 -11.006 1.00 0.00 C ATOM 788 CD GLN A 54 8.689 3.336 -11.659 1.00 0.00 C ATOM 789 OE1 GLN A 54 9.718 2.675 -11.510 1.00 0.00 O ATOM 790 NE2 GLN A 54 7.664 2.910 -12.388 1.00 0.00 N ATOM 0 H GLN A 54 6.352 4.411 -7.541 1.00 0.00 H new ATOM 0 HA GLN A 54 6.089 5.532 -10.257 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.328 5.416 -9.003 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.222 3.673 -9.153 1.00 0.00 H new ATOM 0 HG2 GLN A 54 7.913 5.329 -11.637 1.00 0.00 H new ATOM 0 HG3 GLN A 54 9.513 5.174 -10.939 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.831 3.490 -12.485 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.710 2.002 -12.851 1.00 0.00 H new ATOM 799 N VAL A 55 5.151 3.522 -11.331 1.00 0.00 N ATOM 800 CA VAL A 55 4.534 2.366 -11.969 1.00 0.00 C ATOM 801 C VAL A 55 5.088 2.151 -13.373 1.00 0.00 C ATOM 802 O VAL A 55 5.283 3.105 -14.126 1.00 0.00 O ATOM 803 CB VAL A 55 3.003 2.521 -12.051 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.380 2.407 -10.668 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.637 3.846 -12.703 1.00 0.00 C ATOM 0 H VAL A 55 5.043 4.396 -11.846 1.00 0.00 H new ATOM 0 HA VAL A 55 4.772 1.500 -11.352 1.00 0.00 H new ATOM 0 HB VAL A 55 2.605 1.716 -12.669 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.299 2.519 -10.746 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.614 1.431 -10.243 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.780 3.189 -10.023 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.552 3.939 -12.753 1.00 0.00 H new ATOM 0 HG22 VAL A 55 3.045 4.667 -12.113 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.051 3.882 -13.711 1.00 0.00 H new ATOM 815 N ALA A 56 5.339 0.893 -13.718 1.00 0.00 N ATOM 816 CA ALA A 56 5.869 0.553 -15.033 1.00 0.00 C ATOM 817 C ALA A 56 4.752 0.134 -15.983 1.00 0.00 C ATOM 818 O ALA A 56 4.304 -1.013 -15.962 1.00 0.00 O ATOM 819 CB ALA A 56 6.906 -0.554 -14.914 1.00 0.00 C ATOM 0 H ALA A 56 5.184 0.092 -13.106 1.00 0.00 H new ATOM 0 HA ALA A 56 6.348 1.441 -15.446 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.293 -0.798 -15.903 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.724 -0.219 -14.276 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.444 -1.439 -14.477 1.00 0.00 H new ATOM 825 N SER A 57 4.307 1.069 -16.815 1.00 0.00 N ATOM 826 CA SER A 57 3.239 0.798 -17.770 1.00 0.00 C ATOM 827 C SER A 57 3.458 -0.543 -18.463 1.00 0.00 C ATOM 828 O SER A 57 4.512 -0.785 -19.054 1.00 0.00 O ATOM 829 CB SER A 57 3.160 1.916 -18.811 1.00 0.00 C ATOM 830 OG SER A 57 2.941 3.173 -18.194 1.00 0.00 O ATOM 0 H SER A 57 4.670 2.022 -16.847 1.00 0.00 H new ATOM 0 HA SER A 57 2.298 0.755 -17.222 1.00 0.00 H new ATOM 0 HB2 SER A 57 4.085 1.946 -19.387 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.353 1.707 -19.513 1.00 0.00 H new ATOM 0 HG SER A 57 2.896 3.871 -18.880 1.00 0.00 H new