USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 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 58 THR OG1 : rot 180:sc= -0.0034 USER MOD Set 1.2: A 60 GLN : amide:sc= 0 X(o=-0.0034,f=-0.0034) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -2.56! K(o=-2.6!,f=-0.16) USER MOD Single : A 33 ASN : amide:sc= -0.913 X(o=-0.91,f=-0.43) USER MOD Single : A 36 GLN : amide:sc= 0.0759 K(o=0.076,f=-0.63) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.00484 USER MOD Single : A 59 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00854) USER MOD Single : A 61 GLN : amide:sc= 0.053 X(o=0.053,f=-0.015) USER MOD Single : A 62 CYS SG : rot 70:sc= -6.19! USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 71 THR OG1 : rot 147:sc= 0.605 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.052 -23.454 15.138 1.00 21.21 N ATOM 364 CA LEU A 26 -17.596 -23.658 13.771 1.00 15.43 C ATOM 365 C LEU A 26 -18.030 -22.509 12.868 1.00 11.11 C ATOM 366 O LEU A 26 -19.164 -22.024 12.932 1.00 33.23 O ATOM 367 CB LEU A 26 -18.091 -24.996 13.200 1.00 3.44 C ATOM 368 CG LEU A 26 -17.339 -26.246 13.696 1.00 42.43 C ATOM 369 CD1 LEU A 26 -17.624 -26.524 15.170 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.682 -27.458 12.837 1.00 21.13 C ATOM 0 HA LEU A 26 -16.507 -23.685 13.800 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -19.147 -25.107 13.445 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -18.018 -24.957 12.113 1.00 3.44 H new ATOM 0 HG LEU A 26 -16.271 -26.049 13.601 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -17.077 -27.413 15.485 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -17.306 -25.671 15.769 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -18.693 -26.687 15.309 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -17.140 -28.330 13.205 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -18.754 -27.649 12.888 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -17.397 -27.263 11.803 1.00 21.13 H new ATOM 382 N TYR A 27 -17.096 -22.086 12.039 1.00 5.01 N ATOM 383 CA TYR A 27 -17.291 -21.025 11.069 1.00 1.23 C ATOM 384 C TYR A 27 -16.868 -21.517 9.694 1.00 21.45 C ATOM 385 O TYR A 27 -16.001 -22.391 9.579 1.00 35.30 O ATOM 386 CB TYR A 27 -16.450 -19.789 11.438 1.00 52.12 C ATOM 387 CG TYR A 27 -17.037 -18.915 12.534 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.265 -19.412 13.812 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.351 -17.583 12.284 1.00 22.21 C ATOM 390 CE1 TYR A 27 -17.791 -18.609 14.808 1.00 54.23 C ATOM 391 CE2 TYR A 27 -17.876 -16.776 13.271 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.095 -17.292 14.533 1.00 13.21 C ATOM 393 OH TYR A 27 -18.617 -16.482 15.523 1.00 30.44 O ATOM 0 H TYR A 27 -16.156 -22.481 12.021 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.345 -20.748 11.065 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.460 -20.122 11.751 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.314 -19.181 10.544 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.027 -20.443 14.031 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.180 -17.174 11.299 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -17.963 -19.011 15.796 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.115 -15.745 13.058 1.00 1.01 H new ATOM 0 HH TYR A 27 -18.773 -15.584 15.163 1.00 30.44 H new ATOM 403 N PHE A 28 -17.494 -20.963 8.670 1.00 71.32 N ATOM 404 CA PHE A 28 -17.085 -21.175 7.291 1.00 10.14 C ATOM 405 C PHE A 28 -16.641 -19.858 6.690 1.00 42.44 C ATOM 406 O PHE A 28 -17.028 -18.786 7.160 1.00 44.14 O ATOM 407 CB PHE A 28 -18.232 -21.760 6.445 1.00 40.34 C ATOM 408 CG PHE A 28 -18.086 -23.231 6.156 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.902 -23.735 5.652 1.00 74.33 C ATOM 410 CD2 PHE A 28 -19.126 -24.105 6.397 1.00 65.42 C ATOM 411 CE1 PHE A 28 -16.768 -25.079 5.393 1.00 21.32 C ATOM 412 CE2 PHE A 28 -18.990 -25.458 6.136 1.00 62.14 C ATOM 413 CZ PHE A 28 -17.812 -25.939 5.633 1.00 60.33 C ATOM 0 H PHE A 28 -18.304 -20.351 8.771 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.262 -21.889 7.288 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -19.176 -21.593 6.965 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.288 -21.218 5.501 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -16.075 -23.068 5.460 1.00 74.33 H new ATOM 0 HD2 PHE A 28 -20.057 -23.729 6.794 1.00 65.42 H new ATOM 0 HE1 PHE A 28 -15.837 -25.460 4.999 1.00 21.32 H new ATOM 0 HE2 PHE A 28 -19.812 -26.132 6.329 1.00 62.14 H new ATOM 0 HZ PHE A 28 -17.703 -26.993 5.425 1.00 60.33 H new ATOM 423 N VAL A 29 -15.836 -19.942 5.648 1.00 31.31 N ATOM 424 CA VAL A 29 -15.459 -18.767 4.889 1.00 3.35 C ATOM 425 C VAL A 29 -16.545 -18.537 3.849 1.00 63.31 C ATOM 426 O VAL A 29 -17.008 -19.491 3.232 1.00 22.10 O ATOM 427 CB VAL A 29 -14.085 -18.955 4.201 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.750 -17.771 3.302 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.982 -19.182 5.235 1.00 71.30 C ATOM 0 H VAL A 29 -15.430 -20.814 5.308 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.364 -17.908 5.553 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.149 -19.843 3.572 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.779 -17.933 2.833 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.514 -17.673 2.530 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.717 -16.859 3.898 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -12.027 -19.311 4.726 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.925 -18.321 5.901 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.207 -20.076 5.817 1.00 71.30 H new ATOM 439 N VAL A 30 -16.996 -17.302 3.682 1.00 64.44 N ATOM 440 CA VAL A 30 -18.097 -17.021 2.767 1.00 74.31 C ATOM 441 C VAL A 30 -17.823 -15.781 1.936 1.00 41.10 C ATOM 442 O VAL A 30 -16.984 -14.945 2.297 1.00 44.12 O ATOM 443 CB VAL A 30 -19.439 -16.831 3.520 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.789 -18.076 4.331 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.392 -15.591 4.412 1.00 64.13 C ATOM 0 H VAL A 30 -16.622 -16.484 4.163 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.178 -17.888 2.111 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.224 -16.682 2.779 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.734 -17.918 4.850 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.881 -18.932 3.662 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -19.002 -18.268 5.060 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.345 -15.479 4.930 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.592 -15.700 5.144 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.206 -14.709 3.799 1.00 64.13 H new ATOM 455 N ARG A 31 -18.527 -15.686 0.812 1.00 74.21 N ATOM 456 CA ARG A 31 -18.463 -14.499 -0.046 1.00 61.34 C ATOM 457 C ARG A 31 -19.557 -14.548 -1.109 1.00 65.32 C ATOM 458 O ARG A 31 -20.238 -15.564 -1.252 1.00 35.24 O ATOM 459 CB ARG A 31 -17.088 -14.382 -0.726 1.00 41.42 C ATOM 460 CG ARG A 31 -16.814 -15.468 -1.760 1.00 24.13 C ATOM 461 CD ARG A 31 -15.503 -15.233 -2.501 1.00 34.43 C ATOM 462 NE ARG A 31 -15.317 -16.187 -3.597 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.234 -16.242 -4.377 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.231 -15.389 -4.199 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.155 -17.148 -5.343 1.00 53.34 N ATOM 0 H ARG A 31 -19.151 -16.417 0.470 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.615 -13.624 0.586 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.015 -13.408 -1.209 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.312 -14.418 0.038 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -16.782 -16.439 -1.266 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.635 -15.502 -2.477 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.487 -14.218 -2.897 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.671 -15.316 -1.802 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.066 -16.855 -3.777 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.284 -14.685 -3.462 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.408 -15.438 -4.799 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -14.922 -17.804 -5.491 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.327 -17.189 -5.938 1.00 53.34 H new ATOM 479 N ASN A 32 -19.742 -13.440 -1.829 1.00 2.23 N ATOM 480 CA ASN A 32 -20.607 -13.430 -3.012 1.00 31.43 C ATOM 481 C ASN A 32 -20.381 -12.170 -3.847 1.00 1.13 C ATOM 482 O ASN A 32 -20.213 -11.081 -3.302 1.00 32.34 O ATOM 483 CB ASN A 32 -22.093 -13.516 -2.613 1.00 44.45 C ATOM 484 CG ASN A 32 -22.620 -12.274 -1.889 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.774 -11.882 -2.074 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.797 -11.658 -1.048 1.00 21.21 N ATOM 0 H ASN A 32 -19.307 -12.542 -1.616 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.347 -14.304 -3.609 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.690 -13.681 -3.510 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.236 -14.385 -1.971 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -22.114 -10.836 -0.534 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -20.848 -12.007 -0.916 1.00 21.21 H new ATOM 493 N ASN A 33 -20.390 -12.342 -5.176 1.00 42.50 N ATOM 494 CA ASN A 33 -20.319 -11.234 -6.155 1.00 1.24 C ATOM 495 C ASN A 33 -19.183 -10.220 -5.873 1.00 14.24 C ATOM 496 O ASN A 33 -19.059 -9.212 -6.571 1.00 32.20 O ATOM 497 CB ASN A 33 -21.682 -10.517 -6.214 1.00 73.12 C ATOM 498 CG ASN A 33 -21.796 -9.541 -7.377 1.00 2.33 C ATOM 499 OD1 ASN A 33 -22.169 -9.919 -8.487 1.00 42.53 O ATOM 500 ND2 ASN A 33 -21.496 -8.276 -7.127 1.00 65.15 N ATOM 0 H ASN A 33 -20.447 -13.262 -5.612 1.00 42.50 H new ATOM 0 HA ASN A 33 -20.081 -11.680 -7.121 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.474 -11.262 -6.294 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.843 -9.979 -5.280 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -21.571 -7.578 -7.867 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -21.190 -7.999 -6.194 1.00 65.15 H new ATOM 507 N GLU A 34 -18.343 -10.490 -4.879 1.00 12.12 N ATOM 508 CA GLU A 34 -17.313 -9.539 -4.448 1.00 15.25 C ATOM 509 C GLU A 34 -15.909 -10.051 -4.770 1.00 55.43 C ATOM 510 O GLU A 34 -14.997 -9.268 -5.038 1.00 11.43 O ATOM 511 CB GLU A 34 -17.466 -9.278 -2.942 1.00 31.40 C ATOM 512 CG GLU A 34 -17.338 -10.533 -2.078 1.00 45.21 C ATOM 513 CD GLU A 34 -17.910 -10.348 -0.680 1.00 55.45 C ATOM 514 OE1 GLU A 34 -17.413 -9.472 0.064 1.00 52.32 O ATOM 515 OE2 GLU A 34 -18.863 -11.074 -0.324 1.00 70.25 O ATOM 0 H GLU A 34 -18.352 -11.363 -4.352 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.447 -8.605 -4.994 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.711 -8.556 -2.630 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.439 -8.821 -2.760 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.851 -11.360 -2.569 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.287 -10.810 -2.002 1.00 45.21 H new ATOM 522 N GLY A 35 -15.741 -11.367 -4.733 1.00 13.30 N ATOM 523 CA GLY A 35 -14.448 -11.982 -5.006 1.00 3.53 C ATOM 524 C GLY A 35 -13.527 -11.993 -3.795 1.00 21.20 C ATOM 525 O GLY A 35 -12.630 -12.835 -3.702 1.00 11.05 O ATOM 0 H GLY A 35 -16.485 -12.030 -4.516 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.604 -13.006 -5.347 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.962 -11.446 -5.821 1.00 3.53 H new ATOM 529 N GLN A 36 -13.765 -11.091 -2.847 1.00 72.42 N ATOM 530 CA GLN A 36 -12.996 -11.054 -1.603 1.00 74.31 C ATOM 531 C GLN A 36 -13.585 -12.045 -0.603 1.00 21.04 C ATOM 532 O GLN A 36 -14.622 -12.653 -0.871 1.00 51.11 O ATOM 533 CB GLN A 36 -12.969 -9.640 -1.014 1.00 41.20 C ATOM 534 CG GLN A 36 -14.345 -9.098 -0.656 1.00 14.33 C ATOM 535 CD GLN A 36 -14.296 -7.694 -0.082 1.00 24.11 C ATOM 536 OE1 GLN A 36 -13.412 -6.905 -0.416 1.00 61.54 O ATOM 537 NE2 GLN A 36 -15.246 -7.369 0.779 1.00 51.11 N ATOM 0 H GLN A 36 -14.486 -10.373 -2.915 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.967 -11.340 -1.821 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -12.345 -9.641 -0.120 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -12.499 -8.967 -1.731 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -14.973 -9.099 -1.547 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -14.816 -9.764 0.067 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -15.961 -8.051 1.031 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -15.263 -6.436 1.191 1.00 51.11 H new ATOM 546 N TYR A 37 -12.926 -12.221 0.536 1.00 44.03 N ATOM 547 CA TYR A 37 -13.317 -13.259 1.487 1.00 31.33 C ATOM 548 C TYR A 37 -13.807 -12.695 2.809 1.00 72.14 C ATOM 549 O TYR A 37 -13.297 -11.686 3.303 1.00 73.10 O ATOM 550 CB TYR A 37 -12.146 -14.214 1.732 1.00 65.43 C ATOM 551 CG TYR A 37 -11.978 -15.215 0.617 1.00 23.52 C ATOM 552 CD1 TYR A 37 -12.967 -16.156 0.388 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.860 -15.214 -0.210 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.853 -17.078 -0.635 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.738 -16.129 -1.238 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.735 -17.060 -1.446 1.00 11.32 C ATOM 557 OH TYR A 37 -11.615 -17.974 -2.470 1.00 0.35 O ATOM 0 H TYR A 37 -12.122 -11.663 0.824 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.152 -13.798 1.040 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.227 -13.638 1.841 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.303 -14.744 2.672 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.843 -16.170 1.020 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.077 -14.488 -0.047 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.632 -17.807 -0.799 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.866 -16.116 -1.876 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.771 -17.824 -2.945 1.00 0.35 H new ATOM 567 N SER A 38 -14.811 -13.366 3.369 1.00 71.15 N ATOM 568 CA SER A 38 -15.283 -13.086 4.713 1.00 73.51 C ATOM 569 C SER A 38 -15.532 -14.398 5.455 1.00 12.10 C ATOM 570 O SER A 38 -15.312 -15.474 4.900 1.00 11.10 O ATOM 571 CB SER A 38 -16.558 -12.233 4.667 1.00 52.44 C ATOM 572 OG SER A 38 -16.310 -10.982 4.044 1.00 71.45 O ATOM 0 H SER A 38 -15.317 -14.118 2.900 1.00 71.15 H new ATOM 0 HA SER A 38 -14.521 -12.521 5.249 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.337 -12.766 4.123 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.929 -12.072 5.679 1.00 52.44 H new ATOM 0 HG SER A 38 -17.137 -10.457 4.025 1.00 71.45 H new ATOM 578 N VAL A 39 -15.973 -14.311 6.709 1.00 63.03 N ATOM 579 CA VAL A 39 -16.279 -15.499 7.503 1.00 5.30 C ATOM 580 C VAL A 39 -17.702 -15.432 8.053 1.00 14.12 C ATOM 581 O VAL A 39 -18.268 -14.347 8.211 1.00 3.12 O ATOM 582 CB VAL A 39 -15.268 -15.699 8.661 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.872 -15.978 8.098 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.249 -14.488 9.597 1.00 24.42 C ATOM 0 H VAL A 39 -16.126 -13.429 7.197 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.196 -16.358 6.837 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.586 -16.560 9.248 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.169 -16.117 8.920 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -13.900 -16.881 7.488 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.552 -15.135 7.485 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.530 -14.659 10.399 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -14.962 -13.599 9.036 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.241 -14.343 10.024 1.00 24.42 H new ATOM 594 N TRP A 40 -18.266 -16.600 8.334 1.00 31.10 N ATOM 595 CA TRP A 40 -19.662 -16.728 8.741 1.00 74.31 C ATOM 596 C TRP A 40 -19.804 -17.915 9.692 1.00 25.31 C ATOM 597 O TRP A 40 -19.055 -18.886 9.583 1.00 1.51 O ATOM 598 CB TRP A 40 -20.516 -16.932 7.486 1.00 25.04 C ATOM 599 CG TRP A 40 -21.999 -16.952 7.708 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.779 -18.048 7.946 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.886 -15.827 7.673 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.093 -17.674 8.061 1.00 4.55 N ATOM 603 CE2 TRP A 40 -24.186 -16.316 7.900 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.707 -14.454 7.474 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.300 -15.482 7.930 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.814 -13.626 7.506 1.00 51.14 C ATOM 607 CH2 TRP A 40 -25.096 -14.143 7.733 1.00 71.21 C ATOM 0 H TRP A 40 -17.768 -17.489 8.286 1.00 31.10 H new ATOM 0 HA TRP A 40 -19.996 -15.830 9.260 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.283 -16.138 6.777 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.224 -17.872 7.018 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.414 -19.061 8.031 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -24.875 -18.304 8.238 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.722 -14.048 7.298 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.290 -15.877 8.103 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.688 -12.564 7.354 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.941 -13.471 7.753 1.00 71.21 H new ATOM 618 N MET A 41 -20.750 -17.840 10.621 1.00 15.53 N ATOM 619 CA MET A 41 -20.920 -18.894 11.619 1.00 1.22 C ATOM 620 C MET A 41 -21.723 -20.054 11.034 1.00 72.33 C ATOM 621 O MET A 41 -22.858 -19.871 10.588 1.00 71.32 O ATOM 622 CB MET A 41 -21.612 -18.340 12.871 1.00 42.31 C ATOM 623 CG MET A 41 -21.605 -19.298 14.058 1.00 31.15 C ATOM 624 SD MET A 41 -22.344 -18.571 15.535 1.00 32.11 S ATOM 625 CE MET A 41 -21.973 -19.824 16.762 1.00 73.30 C ATOM 0 H MET A 41 -21.409 -17.066 10.706 1.00 15.53 H new ATOM 0 HA MET A 41 -19.935 -19.263 11.905 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.122 -17.411 13.164 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.644 -18.092 12.624 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.148 -20.205 13.792 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.579 -19.594 14.277 1.00 31.15 H new ATOM 0 HE1 MET A 41 -22.369 -19.514 17.729 1.00 73.30 H new ATOM 0 HE2 MET A 41 -22.431 -20.768 16.468 1.00 73.30 H new ATOM 0 HE3 MET A 41 -20.893 -19.952 16.836 1.00 73.30 H new ATOM 635 N ASP A 42 -21.126 -21.242 11.036 1.00 51.30 N ATOM 636 CA ASP A 42 -21.759 -22.429 10.458 1.00 11.42 C ATOM 637 C ASP A 42 -23.049 -22.777 11.198 1.00 34.45 C ATOM 638 O ASP A 42 -23.176 -22.525 12.401 1.00 34.15 O ATOM 639 CB ASP A 42 -20.795 -23.621 10.488 1.00 70.44 C ATOM 640 CG ASP A 42 -21.427 -24.901 9.959 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.709 -24.977 8.744 1.00 62.33 O ATOM 642 OD2 ASP A 42 -21.648 -25.838 10.755 1.00 14.52 O ATOM 0 H ASP A 42 -20.201 -21.411 11.432 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.009 -22.205 9.421 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -19.912 -23.384 9.894 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.457 -23.784 11.511 1.00 70.44 H new ATOM 647 N GLY A 43 -24.004 -23.350 10.471 1.00 43.50 N ATOM 648 CA GLY A 43 -25.306 -23.662 11.039 1.00 3.14 C ATOM 649 C GLY A 43 -26.321 -22.573 10.749 1.00 31.24 C ATOM 650 O GLY A 43 -27.530 -22.814 10.759 1.00 3.04 O ATOM 0 H GLY A 43 -23.898 -23.606 9.489 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.662 -24.609 10.633 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.211 -23.793 12.117 1.00 3.14 H new ATOM 654 N ARG A 44 -25.826 -21.368 10.487 1.00 4.12 N ATOM 655 CA ARG A 44 -26.684 -20.233 10.171 1.00 32.44 C ATOM 656 C ARG A 44 -26.859 -20.115 8.655 1.00 64.22 C ATOM 657 O ARG A 44 -25.883 -19.929 7.927 1.00 52.23 O ATOM 658 CB ARG A 44 -26.086 -18.941 10.747 1.00 0.23 C ATOM 659 CG ARG A 44 -26.950 -17.704 10.523 1.00 25.34 C ATOM 660 CD ARG A 44 -26.311 -16.455 11.114 1.00 30.41 C ATOM 661 NE ARG A 44 -27.093 -15.255 10.812 1.00 65.32 N ATOM 662 CZ ARG A 44 -26.625 -14.009 10.892 1.00 41.11 C ATOM 663 NH1 ARG A 44 -25.370 -13.782 11.265 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.417 -12.990 10.584 1.00 23.54 N ATOM 0 H ARG A 44 -24.829 -21.152 10.488 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.663 -20.391 10.623 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -25.927 -19.072 11.817 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -25.107 -18.774 10.298 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -27.109 -17.560 9.454 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -27.930 -17.859 10.973 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -26.220 -16.568 12.194 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.301 -16.341 10.720 1.00 30.41 H new ATOM 0 HE ARG A 44 -28.062 -15.381 10.520 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -24.756 -14.564 11.493 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -25.020 -12.826 11.323 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -28.378 -13.162 10.288 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -27.065 -12.034 10.643 1.00 23.54 H new ATOM 678 N SER A 45 -28.103 -20.230 8.195 1.00 20.53 N ATOM 679 CA SER A 45 -28.421 -20.191 6.770 1.00 5.15 C ATOM 680 C SER A 45 -27.994 -18.864 6.139 1.00 72.32 C ATOM 681 O SER A 45 -28.192 -17.790 6.718 1.00 4.10 O ATOM 682 CB SER A 45 -29.924 -20.422 6.567 1.00 43.33 C ATOM 683 OG SER A 45 -30.332 -21.661 7.128 1.00 24.12 O ATOM 0 H SER A 45 -28.917 -20.352 8.798 1.00 20.53 H new ATOM 0 HA SER A 45 -27.865 -20.986 6.273 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.485 -19.609 7.027 1.00 43.33 H new ATOM 0 HB3 SER A 45 -30.157 -20.407 5.502 1.00 43.33 H new ATOM 0 HG SER A 45 -31.294 -21.783 6.987 1.00 24.12 H new ATOM 689 N LEU A 46 -27.408 -18.960 4.950 1.00 30.11 N ATOM 690 CA LEU A 46 -26.911 -17.810 4.220 1.00 41.30 C ATOM 691 C LEU A 46 -27.964 -17.285 3.251 1.00 52.25 C ATOM 692 O LEU A 46 -28.716 -18.066 2.662 1.00 65.25 O ATOM 693 CB LEU A 46 -25.646 -18.198 3.445 1.00 31.30 C ATOM 694 CG LEU A 46 -24.337 -18.124 4.240 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.210 -18.813 3.483 1.00 14.34 C ATOM 696 CD2 LEU A 46 -23.970 -16.669 4.524 1.00 11.43 C ATOM 0 H LEU A 46 -27.266 -19.847 4.466 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.677 -17.022 4.936 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.767 -19.215 3.072 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.560 -17.547 2.575 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.482 -18.641 5.189 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.290 -18.750 4.064 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.466 -19.860 3.323 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.066 -18.323 2.520 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.039 -16.632 5.089 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -23.844 -16.135 3.582 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -24.765 -16.200 5.104 1.00 11.43 H new ATOM 708 N PRO A 47 -28.046 -15.954 3.102 1.00 40.22 N ATOM 709 CA PRO A 47 -28.887 -15.318 2.084 1.00 35.22 C ATOM 710 C PRO A 47 -28.581 -15.852 0.682 1.00 3.22 C ATOM 711 O PRO A 47 -27.412 -16.087 0.331 1.00 43.43 O ATOM 712 CB PRO A 47 -28.519 -13.830 2.180 1.00 55.23 C ATOM 713 CG PRO A 47 -27.967 -13.652 3.555 1.00 33.22 C ATOM 714 CD PRO A 47 -27.340 -14.970 3.936 1.00 72.34 C ATOM 0 HA PRO A 47 -29.947 -15.513 2.250 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -27.785 -13.556 1.422 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -29.392 -13.197 2.021 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.229 -12.850 3.576 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.755 -13.379 4.257 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.268 -14.974 3.738 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.468 -15.181 4.998 1.00 72.34 H new ATOM 722 N ALA A 48 -29.632 -16.040 -0.109 1.00 24.10 N ATOM 723 CA ALA A 48 -29.497 -16.524 -1.477 1.00 45.31 C ATOM 724 C ALA A 48 -28.462 -15.695 -2.235 1.00 10.30 C ATOM 725 O ALA A 48 -28.577 -14.469 -2.315 1.00 50.42 O ATOM 726 CB ALA A 48 -30.845 -16.475 -2.191 1.00 71.43 C ATOM 0 H ALA A 48 -30.595 -15.863 0.178 1.00 24.10 H new ATOM 0 HA ALA A 48 -29.157 -17.559 -1.448 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.729 -16.839 -3.212 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.561 -17.103 -1.660 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.209 -15.448 -2.211 1.00 71.43 H new ATOM 732 N GLY A 49 -27.465 -16.366 -2.797 1.00 61.20 N ATOM 733 CA GLY A 49 -26.387 -15.679 -3.485 1.00 60.31 C ATOM 734 C GLY A 49 -25.040 -15.885 -2.815 1.00 71.01 C ATOM 735 O GLY A 49 -24.008 -15.872 -3.488 1.00 13.20 O ATOM 0 H GLY A 49 -27.383 -17.383 -2.789 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.334 -16.033 -4.514 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.609 -14.613 -3.526 1.00 60.31 H new ATOM 739 N TRP A 50 -25.036 -16.084 -1.496 1.00 52.24 N ATOM 740 CA TRP A 50 -23.779 -16.284 -0.765 1.00 31.12 C ATOM 741 C TRP A 50 -23.233 -17.699 -0.967 1.00 32.34 C ATOM 742 O TRP A 50 -23.994 -18.649 -1.170 1.00 34.24 O ATOM 743 CB TRP A 50 -23.971 -15.995 0.729 1.00 51.44 C ATOM 744 CG TRP A 50 -24.129 -14.535 1.032 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.226 -13.759 0.791 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.148 -13.672 1.623 1.00 52.50 C ATOM 747 NE1 TRP A 50 -24.989 -12.471 1.198 1.00 1.04 N ATOM 748 CE2 TRP A 50 -23.722 -12.391 1.712 1.00 0.44 C ATOM 749 CE3 TRP A 50 -21.842 -13.857 2.087 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.036 -11.301 2.245 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.162 -12.775 2.616 1.00 43.03 C ATOM 752 CH2 TRP A 50 -21.760 -11.511 2.691 1.00 53.43 C ATOM 0 H TRP A 50 -25.875 -16.111 -0.917 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.048 -15.582 -1.167 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.850 -16.531 1.086 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.115 -16.384 1.281 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.146 -14.108 0.345 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -25.650 -11.697 1.129 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.372 -14.828 2.033 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -23.496 -10.325 2.304 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.153 -12.907 2.977 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.203 -10.686 3.109 1.00 53.43 H new ATOM 763 N GLU A 51 -21.907 -17.826 -0.916 1.00 31.52 N ATOM 764 CA GLU A 51 -21.239 -19.111 -1.097 1.00 65.54 C ATOM 765 C GLU A 51 -20.244 -19.355 0.039 1.00 44.41 C ATOM 766 O GLU A 51 -19.685 -18.398 0.608 1.00 23.22 O ATOM 767 CB GLU A 51 -20.513 -19.157 -2.450 1.00 21.21 C ATOM 768 CG GLU A 51 -19.288 -18.251 -2.520 1.00 31.04 C ATOM 769 CD GLU A 51 -18.649 -18.192 -3.900 1.00 61.44 C ATOM 770 OE1 GLU A 51 -18.865 -19.115 -4.709 1.00 74.23 O ATOM 771 OE2 GLU A 51 -17.926 -17.214 -4.182 1.00 2.31 O ATOM 0 H GLU A 51 -21.271 -17.046 -0.749 1.00 31.52 H new ATOM 0 HA GLU A 51 -21.995 -19.896 -1.081 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.207 -20.183 -2.653 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.211 -18.871 -3.237 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.575 -17.243 -2.219 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.547 -18.600 -1.801 1.00 31.04 H new ATOM 778 N THR A 52 -20.029 -20.637 0.341 1.00 32.54 N ATOM 779 CA THR A 52 -19.170 -21.075 1.440 1.00 63.35 C ATOM 780 C THR A 52 -17.863 -21.682 0.916 1.00 21.15 C ATOM 781 O THR A 52 -17.780 -22.088 -0.246 1.00 10.23 O ATOM 782 CB THR A 52 -19.905 -22.123 2.311 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.543 -23.088 1.461 1.00 14.24 O ATOM 784 CG2 THR A 52 -20.948 -21.468 3.211 1.00 41.04 C ATOM 0 H THR A 52 -20.451 -21.408 -0.177 1.00 32.54 H new ATOM 0 HA THR A 52 -18.932 -20.198 2.042 1.00 63.35 H new ATOM 0 HB THR A 52 -19.168 -22.612 2.948 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.007 -23.753 2.012 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.445 -22.232 3.808 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.460 -20.751 3.872 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.686 -20.951 2.597 1.00 41.04 H new ATOM 792 N VAL A 53 -16.853 -21.743 1.791 1.00 23.41 N ATOM 793 CA VAL A 53 -15.518 -22.253 1.451 1.00 22.34 C ATOM 794 C VAL A 53 -14.709 -22.537 2.722 1.00 44.25 C ATOM 795 O VAL A 53 -15.009 -21.997 3.798 1.00 74.21 O ATOM 796 CB VAL A 53 -14.707 -21.273 0.538 1.00 51.30 C ATOM 797 CG1 VAL A 53 -14.840 -21.660 -0.938 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.146 -19.824 0.752 1.00 31.43 C ATOM 0 H VAL A 53 -16.938 -21.438 2.761 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.678 -23.175 0.892 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.658 -21.354 0.821 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.267 -20.963 -1.550 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.458 -22.670 -1.085 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -15.889 -21.622 -1.231 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.565 -19.168 0.104 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.205 -19.725 0.512 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -14.982 -19.544 1.793 1.00 31.43 H new ATOM 808 N GLY A 54 -13.692 -23.395 2.586 1.00 3.04 N ATOM 809 CA GLY A 54 -12.813 -23.728 3.696 1.00 22.23 C ATOM 810 C GLY A 54 -13.318 -24.913 4.492 1.00 33.01 C ATOM 811 O GLY A 54 -14.198 -25.645 4.031 1.00 72.20 O ATOM 0 H GLY A 54 -13.463 -23.869 1.713 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.816 -23.948 3.314 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.719 -22.864 4.354 1.00 22.23 H new ATOM 815 N GLU A 55 -12.739 -25.121 5.667 1.00 4.43 N ATOM 816 CA GLU A 55 -13.209 -26.126 6.605 1.00 31.03 C ATOM 817 C GLU A 55 -14.078 -25.447 7.655 1.00 24.14 C ATOM 818 O GLU A 55 -13.774 -24.322 8.064 1.00 23.13 O ATOM 819 CB GLU A 55 -12.029 -26.809 7.317 1.00 24.22 C ATOM 820 CG GLU A 55 -10.798 -27.055 6.452 1.00 31.31 C ATOM 821 CD GLU A 55 -9.966 -25.797 6.236 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.285 -25.357 7.184 1.00 72.41 O ATOM 823 OE2 GLU A 55 -9.982 -25.255 5.114 1.00 54.04 O ATOM 0 H GLU A 55 -11.929 -24.595 5.995 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.773 -26.879 6.055 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -11.737 -26.196 8.169 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -12.370 -27.765 7.714 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -10.178 -27.819 6.920 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.112 -27.448 5.485 1.00 31.31 H new ATOM 830 N PRO A 56 -15.170 -26.083 8.114 1.00 15.13 N ATOM 831 CA PRO A 56 -15.937 -25.540 9.224 1.00 1.52 C ATOM 832 C PRO A 56 -15.174 -25.707 10.536 1.00 72.40 C ATOM 833 O PRO A 56 -15.017 -26.818 11.046 1.00 53.12 O ATOM 834 CB PRO A 56 -17.228 -26.352 9.203 1.00 31.21 C ATOM 835 CG PRO A 56 -16.853 -27.653 8.577 1.00 3.01 C ATOM 836 CD PRO A 56 -15.756 -27.340 7.592 1.00 64.45 C ATOM 0 HA PRO A 56 -16.127 -24.470 9.137 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.620 -26.496 10.210 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -18.004 -25.846 8.628 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -16.511 -28.364 9.329 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.709 -28.106 8.077 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -15.016 -28.139 7.548 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -16.147 -27.212 6.583 1.00 64.45 H new ATOM 844 N ALA A 57 -14.690 -24.592 11.057 1.00 33.55 N ATOM 845 CA ALA A 57 -13.814 -24.587 12.233 1.00 55.44 C ATOM 846 C ALA A 57 -13.863 -23.232 12.924 1.00 31.23 C ATOM 847 O ALA A 57 -14.440 -22.290 12.390 1.00 52.10 O ATOM 848 CB ALA A 57 -12.382 -24.932 11.830 1.00 52.45 C ATOM 0 H ALA A 57 -14.888 -23.664 10.683 1.00 33.55 H new ATOM 0 HA ALA A 57 -14.167 -25.344 12.933 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.744 -24.924 12.713 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -12.361 -25.922 11.375 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -12.018 -24.196 11.113 1.00 52.45 H new ATOM 854 N THR A 58 -13.229 -23.126 14.087 1.00 61.34 N ATOM 855 CA THR A 58 -13.312 -21.912 14.899 1.00 41.54 C ATOM 856 C THR A 58 -12.877 -20.675 14.106 1.00 53.23 C ATOM 857 O THR A 58 -12.104 -20.776 13.143 1.00 72.34 O ATOM 858 CB THR A 58 -12.459 -22.029 16.188 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.688 -20.892 17.030 1.00 12.31 O ATOM 860 CG2 THR A 58 -10.966 -22.133 15.873 1.00 4.31 C ATOM 0 H THR A 58 -12.652 -23.864 14.490 1.00 61.34 H new ATOM 0 HA THR A 58 -14.358 -21.797 15.182 1.00 41.54 H new ATOM 0 HB THR A 58 -12.762 -22.942 16.701 1.00 32.00 H new ATOM 0 HG1 THR A 58 -12.147 -20.973 17.843 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.403 -22.213 16.803 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.784 -23.016 15.261 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.646 -21.243 15.330 1.00 4.31 H new ATOM 868 N LYS A 59 -13.376 -19.512 14.531 1.00 20.01 N ATOM 869 CA LYS A 59 -13.126 -18.244 13.846 1.00 44.32 C ATOM 870 C LYS A 59 -11.634 -18.057 13.571 1.00 75.31 C ATOM 871 O LYS A 59 -11.247 -17.530 12.528 1.00 55.41 O ATOM 872 CB LYS A 59 -13.654 -17.080 14.696 1.00 22.43 C ATOM 873 CG LYS A 59 -13.548 -15.710 14.024 1.00 75.31 C ATOM 874 CD LYS A 59 -13.882 -14.582 14.995 1.00 22.03 C ATOM 875 CE LYS A 59 -13.825 -13.207 14.331 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.936 -12.995 13.364 1.00 44.44 N ATOM 0 H LYS A 59 -13.964 -19.424 15.360 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.649 -18.260 12.890 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.698 -17.271 14.943 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.104 -17.054 15.637 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -12.539 -15.571 13.637 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -14.225 -15.669 13.171 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.879 -14.743 15.406 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -13.184 -14.608 15.832 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.864 -12.434 15.099 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -12.872 -13.096 13.814 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.892 -12.025 12.992 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -14.847 -13.671 12.579 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -15.847 -13.140 13.844 1.00 44.44 H new ATOM 890 N GLN A 60 -10.815 -18.512 14.517 1.00 12.52 N ATOM 891 CA GLN A 60 -9.359 -18.443 14.393 1.00 60.11 C ATOM 892 C GLN A 60 -8.903 -19.132 13.107 1.00 73.42 C ATOM 893 O GLN A 60 -8.234 -18.528 12.274 1.00 12.21 O ATOM 894 CB GLN A 60 -8.700 -19.116 15.602 1.00 71.20 C ATOM 895 CG GLN A 60 -9.152 -18.541 16.937 1.00 21.32 C ATOM 896 CD GLN A 60 -8.634 -19.344 18.122 1.00 4.32 C ATOM 897 OE1 GLN A 60 -9.282 -20.284 18.583 1.00 72.30 O ATOM 898 NE2 GLN A 60 -7.462 -18.989 18.616 1.00 42.31 N ATOM 0 H GLN A 60 -11.138 -18.937 15.386 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.060 -17.395 14.357 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -8.923 -20.183 15.581 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -7.618 -19.015 15.519 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -8.806 -17.511 17.021 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -10.241 -18.515 16.968 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -6.953 -18.205 18.208 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -7.066 -19.499 19.405 1.00 42.31 H new ATOM 907 N GLN A 61 -9.291 -20.397 12.959 1.00 11.51 N ATOM 908 CA GLN A 61 -9.004 -21.177 11.763 1.00 25.23 C ATOM 909 C GLN A 61 -9.517 -20.472 10.516 1.00 25.12 C ATOM 910 O GLN A 61 -8.779 -20.264 9.551 1.00 72.45 O ATOM 911 CB GLN A 61 -9.672 -22.552 11.891 1.00 32.13 C ATOM 912 CG GLN A 61 -8.698 -23.706 11.992 1.00 4.10 C ATOM 913 CD GLN A 61 -7.939 -23.945 10.695 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.824 -23.457 10.506 1.00 3.32 O ATOM 915 NE2 GLN A 61 -8.565 -24.667 9.780 1.00 15.31 N ATOM 0 H GLN A 61 -9.815 -20.909 13.669 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.924 -21.291 11.668 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.312 -22.552 12.774 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -10.319 -22.711 11.028 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -7.987 -23.507 12.794 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -9.240 -24.612 12.264 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -9.488 -25.053 9.978 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -8.124 -24.838 8.876 1.00 15.31 H new ATOM 924 N CYS A 62 -10.786 -20.100 10.561 1.00 12.43 N ATOM 925 CA CYS A 62 -11.464 -19.523 9.413 1.00 63.15 C ATOM 926 C CYS A 62 -10.717 -18.287 8.895 1.00 45.14 C ATOM 927 O CYS A 62 -10.391 -18.208 7.707 1.00 24.33 O ATOM 928 CB CYS A 62 -12.908 -19.179 9.796 1.00 43.44 C ATOM 929 SG CYS A 62 -14.028 -19.010 8.393 1.00 5.43 S ATOM 0 H CYS A 62 -11.372 -20.189 11.391 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.477 -20.253 8.603 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.290 -19.955 10.459 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -12.909 -18.247 10.361 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.230 -20.177 7.856 1.00 5.43 H new ATOM 935 N LEU A 63 -10.429 -17.330 9.784 1.00 32.10 N ATOM 936 CA LEU A 63 -9.707 -16.124 9.382 1.00 54.21 C ATOM 937 C LEU A 63 -8.263 -16.465 9.009 1.00 45.12 C ATOM 938 O LEU A 63 -7.773 -16.036 7.969 1.00 0.30 O ATOM 939 CB LEU A 63 -9.778 -15.017 10.469 1.00 51.43 C ATOM 940 CG LEU A 63 -9.059 -15.282 11.816 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.587 -14.865 11.749 1.00 32.23 C ATOM 942 CD2 LEU A 63 -9.768 -14.553 12.959 1.00 43.32 C ATOM 0 H LEU A 63 -10.681 -17.368 10.772 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.197 -15.718 8.497 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.366 -14.102 10.043 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -10.829 -14.824 10.682 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.098 -16.354 12.009 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.109 -15.063 12.708 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.083 -15.434 10.968 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.520 -13.801 11.523 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.248 -14.752 13.896 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -9.766 -13.481 12.763 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -10.797 -14.906 13.033 1.00 43.32 H new ATOM 954 N GLN A 64 -7.607 -17.287 9.831 1.00 23.35 N ATOM 955 CA GLN A 64 -6.196 -17.630 9.623 1.00 61.05 C ATOM 956 C GLN A 64 -5.986 -18.188 8.219 1.00 42.03 C ATOM 957 O GLN A 64 -4.975 -17.912 7.572 1.00 43.03 O ATOM 958 CB GLN A 64 -5.728 -18.657 10.666 1.00 61.12 C ATOM 959 CG GLN A 64 -4.234 -18.970 10.603 1.00 33.54 C ATOM 960 CD GLN A 64 -3.836 -20.145 11.485 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.519 -19.982 12.665 1.00 25.14 O ATOM 962 NE2 GLN A 64 -3.841 -21.339 10.913 1.00 60.21 N ATOM 0 H GLN A 64 -8.030 -17.728 10.648 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.606 -16.721 9.737 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -5.969 -18.284 11.661 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.289 -19.581 10.528 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -3.957 -19.187 9.571 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.670 -18.088 10.906 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.109 -21.434 9.934 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -3.576 -22.164 11.452 1.00 60.21 H new ATOM 971 N ARG A 65 -6.967 -18.947 7.747 1.00 40.34 N ATOM 972 CA ARG A 65 -6.885 -19.586 6.444 1.00 13.52 C ATOM 973 C ARG A 65 -6.831 -18.546 5.325 1.00 14.24 C ATOM 974 O ARG A 65 -5.918 -18.561 4.503 1.00 44.41 O ATOM 975 CB ARG A 65 -8.075 -20.529 6.239 1.00 2.22 C ATOM 976 CG ARG A 65 -8.157 -21.104 4.829 1.00 23.32 C ATOM 977 CD ARG A 65 -9.203 -22.206 4.710 1.00 54.45 C ATOM 978 NE ARG A 65 -9.222 -22.768 3.354 1.00 65.22 N ATOM 979 CZ ARG A 65 -8.279 -23.584 2.868 1.00 14.34 C ATOM 980 NH1 ARG A 65 -7.321 -24.054 3.665 1.00 74.43 N ATOM 981 NH2 ARG A 65 -8.317 -23.957 1.594 1.00 73.25 N ATOM 0 H ARG A 65 -7.833 -19.135 8.252 1.00 40.34 H new ATOM 0 HA ARG A 65 -5.964 -20.168 6.409 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.007 -21.349 6.954 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -8.997 -19.991 6.458 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.394 -20.305 4.127 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.182 -21.500 4.544 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -8.990 -22.995 5.432 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.187 -21.807 4.956 1.00 54.45 H new ATOM 0 HE ARG A 65 -10.002 -22.521 2.745 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -7.304 -23.792 4.651 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -6.605 -24.676 3.290 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -9.065 -23.622 0.986 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -7.599 -24.579 1.223 1.00 73.25 H new ATOM 995 N ILE A 66 -7.798 -17.630 5.311 1.00 5.32 N ATOM 996 CA ILE A 66 -7.901 -16.645 4.233 1.00 74.32 C ATOM 997 C ILE A 66 -6.826 -15.564 4.351 1.00 34.13 C ATOM 998 O ILE A 66 -6.317 -15.073 3.336 1.00 70.50 O ATOM 999 CB ILE A 66 -9.309 -15.994 4.176 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.735 -15.475 5.560 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.324 -16.999 3.636 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.080 -14.770 5.564 1.00 42.21 C ATOM 0 H ILE A 66 -8.518 -17.548 6.029 1.00 5.32 H new ATOM 0 HA ILE A 66 -7.741 -17.189 3.302 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.269 -15.138 3.502 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.773 -16.313 6.256 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.974 -14.788 5.930 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.310 -16.536 3.599 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.031 -17.309 2.633 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.357 -17.870 4.290 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.311 -14.433 6.574 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -11.042 -13.911 4.895 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.853 -15.460 5.226 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.470 -15.215 5.581 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.425 -14.224 5.828 1.00 71.01 C ATOM 1016 C GLU A 67 -4.075 -14.747 5.354 1.00 51.43 C ATOM 1017 O GLU A 67 -3.235 -13.981 4.893 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.375 -13.841 7.308 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.705 -13.307 7.839 1.00 14.42 C ATOM 1020 CD GLU A 67 -7.401 -12.329 6.890 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -6.713 -11.501 6.254 1.00 43.23 O ATOM 1022 OE2 GLU A 67 -8.645 -12.380 6.786 1.00 24.22 O ATOM 0 H GLU A 67 -6.889 -15.603 6.426 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.663 -13.325 5.260 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -5.082 -14.713 7.892 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.603 -13.085 7.455 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.372 -14.147 8.033 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.531 -12.811 8.794 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.882 -16.061 5.457 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.662 -16.701 4.960 1.00 35.25 C ATOM 1031 C GLN A 68 -2.798 -17.085 3.481 1.00 3.20 C ATOM 1032 O GLN A 68 -1.912 -17.726 2.915 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.303 -17.937 5.807 1.00 75.11 C ATOM 1034 CG GLN A 68 -1.876 -17.594 7.232 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.440 -18.805 8.046 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -1.916 -19.918 7.838 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -0.526 -18.593 8.983 1.00 13.54 N ATOM 0 H GLN A 68 -4.553 -16.703 5.879 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.852 -15.977 5.048 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.164 -18.605 5.845 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.497 -18.483 5.316 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -1.055 -16.878 7.194 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.704 -17.103 7.742 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.152 -17.655 9.128 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -0.196 -19.368 9.559 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.914 -16.705 2.857 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.101 -16.948 1.424 1.00 22.31 C ATOM 1048 C LEU A 69 -3.900 -15.666 0.615 1.00 33.43 C ATOM 1049 O LEU A 69 -2.935 -15.539 -0.141 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.503 -17.523 1.142 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.698 -19.008 1.492 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.156 -19.423 1.296 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.775 -19.884 0.647 1.00 42.22 C ATOM 0 H LEU A 69 -4.694 -16.233 3.314 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.350 -17.676 1.117 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.234 -16.938 1.700 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.726 -17.386 0.084 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.441 -19.147 2.542 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.272 -20.477 1.549 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.795 -18.822 1.943 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.442 -19.266 0.256 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.927 -20.931 0.909 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.001 -19.737 -0.409 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.738 -19.609 0.838 1.00 42.22 H new ATOM 1065 N TRP A 70 -4.806 -14.710 0.801 1.00 4.00 N ATOM 1066 CA TRP A 70 -4.786 -13.470 0.028 1.00 33.32 C ATOM 1067 C TRP A 70 -3.872 -12.428 0.669 1.00 14.11 C ATOM 1068 O TRP A 70 -2.949 -11.910 0.036 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.209 -12.909 -0.116 1.00 44.12 C ATOM 1070 CG TRP A 70 -6.305 -11.785 -1.104 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -6.340 -11.898 -2.465 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -6.370 -10.381 -0.817 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -6.422 -10.656 -3.040 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -6.444 -9.709 -2.051 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -6.374 -9.628 0.362 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -6.522 -8.323 -2.142 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -6.452 -8.251 0.270 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -6.525 -7.611 -0.974 1.00 22.44 C ATOM 0 H TRP A 70 -5.564 -14.770 1.481 1.00 4.00 H new ATOM 0 HA TRP A 70 -4.391 -13.700 -0.961 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -6.879 -13.712 -0.423 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -6.555 -12.559 0.857 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -6.308 -12.830 -3.009 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -6.460 -10.468 -4.042 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -6.317 -10.113 1.325 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -6.578 -7.827 -3.100 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -6.457 -7.658 1.173 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -6.585 -6.533 -1.012 1.00 22.44 H new ATOM 1089 N THR A 71 -4.138 -12.148 1.938 1.00 54.12 N ATOM 1090 CA THR A 71 -3.468 -11.082 2.677 1.00 14.01 C ATOM 1091 C THR A 71 -2.066 -11.510 3.129 1.00 15.51 C ATOM 1092 O THR A 71 -1.273 -10.684 3.584 1.00 20.13 O ATOM 1093 CB THR A 71 -4.309 -10.657 3.903 1.00 13.44 C ATOM 1094 OG1 THR A 71 -5.709 -10.779 3.600 1.00 21.02 O ATOM 1095 CG2 THR A 71 -4.006 -9.216 4.300 1.00 55.35 C ATOM 0 H THR A 71 -4.829 -12.657 2.489 1.00 54.12 H new ATOM 0 HA THR A 71 -3.365 -10.231 2.003 1.00 14.01 H new ATOM 0 HB THR A 71 -4.050 -11.312 4.735 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.199 -11.026 4.412 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.611 -8.942 5.165 1.00 55.35 H new ATOM 0 HG22 THR A 71 -2.950 -9.122 4.551 1.00 55.35 H new ATOM 0 HG23 THR A 71 -4.241 -8.552 3.468 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.788 -12.806 2.987 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.582 -13.457 3.525 1.00 73.31 C ATOM 1105 C ASP A 72 0.694 -12.631 3.364 1.00 64.32 C ATOM 1106 O ASP A 72 1.506 -12.567 4.287 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.381 -14.778 2.791 1.00 14.44 C ATOM 1108 CG ASP A 72 0.746 -15.624 3.360 1.00 72.24 C ATOM 1109 OD1 ASP A 72 1.907 -15.455 2.928 1.00 35.04 O ATOM 1110 OD2 ASP A 72 0.467 -16.482 4.219 1.00 33.45 O ATOM 0 H ASP A 72 -2.402 -13.449 2.487 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.748 -13.587 4.594 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -1.308 -15.350 2.829 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -0.175 -14.573 1.740 1.00 14.44 H new