USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=8 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 61 GLN : amide:sc= -0.114 X(o=-0.6,f=-0.86) USER MOD Set 1.2: A 64 GLN : amide:sc= -0.486 K(o=-0.6,f=-0.096) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -2.47! K(o=-2.5!,f=-0.085) USER MOD Single : A 33 ASN : amide:sc= -0.217 K(o=-0.22,f=-1) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) 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= 0.0184 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 CYS SG : rot 110:sc= -3.43! USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 THR OG1 : rot 170:sc= 0.333 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -17.684 -22.784 15.452 1.00 21.21 N ATOM 364 CA LEU A 26 -17.151 -23.018 14.112 1.00 15.43 C ATOM 365 C LEU A 26 -17.503 -21.871 13.170 1.00 11.11 C ATOM 366 O LEU A 26 -18.543 -21.226 13.307 1.00 33.23 O ATOM 367 CB LEU A 26 -17.673 -24.339 13.518 1.00 3.44 C ATOM 368 CG LEU A 26 -17.159 -25.634 14.174 1.00 42.43 C ATOM 369 CD1 LEU A 26 -15.637 -25.645 14.254 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.782 -25.841 15.555 1.00 21.13 C ATOM 0 HA LEU A 26 -16.067 -23.081 14.212 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.761 -24.334 13.578 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.412 -24.365 12.460 1.00 3.44 H new ATOM 0 HG LEU A 26 -17.466 -26.467 13.542 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -15.304 -26.572 14.722 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -15.219 -25.575 13.250 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -15.298 -24.796 14.848 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -17.399 -26.763 15.992 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -17.526 -25.000 16.200 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -18.866 -25.907 15.459 1.00 21.13 H new ATOM 382 N TYR A 27 -16.613 -21.629 12.224 1.00 5.01 N ATOM 383 CA TYR A 27 -16.802 -20.629 11.187 1.00 1.23 C ATOM 384 C TYR A 27 -16.429 -21.217 9.832 1.00 21.45 C ATOM 385 O TYR A 27 -15.655 -22.184 9.748 1.00 35.30 O ATOM 386 CB TYR A 27 -15.942 -19.377 11.456 1.00 52.12 C ATOM 387 CG TYR A 27 -16.451 -18.478 12.571 1.00 2.32 C ATOM 388 CD1 TYR A 27 -16.442 -18.899 13.895 1.00 64.22 C ATOM 389 CD2 TYR A 27 -16.930 -17.199 12.296 1.00 22.21 C ATOM 390 CE1 TYR A 27 -16.895 -18.079 14.908 1.00 54.23 C ATOM 391 CE2 TYR A 27 -17.385 -16.375 13.305 1.00 1.01 C ATOM 392 CZ TYR A 27 -17.366 -16.819 14.608 1.00 13.21 C ATOM 393 OH TYR A 27 -17.806 -15.997 15.621 1.00 30.44 O ATOM 0 H TYR A 27 -15.726 -22.128 12.153 1.00 5.01 H new ATOM 0 HA TYR A 27 -17.851 -20.334 11.188 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -14.929 -19.696 11.700 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -15.880 -18.793 10.538 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -16.074 -19.885 14.136 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -16.945 -16.846 11.275 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -16.881 -18.423 15.932 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -17.754 -15.387 13.074 1.00 1.01 H new ATOM 0 HH TYR A 27 -18.105 -15.143 15.243 1.00 30.44 H new ATOM 403 N PHE A 28 -17.001 -20.630 8.789 1.00 71.32 N ATOM 404 CA PHE A 28 -16.665 -20.939 7.405 1.00 10.14 C ATOM 405 C PHE A 28 -16.184 -19.666 6.724 1.00 42.44 C ATOM 406 O PHE A 28 -16.474 -18.566 7.195 1.00 44.14 O ATOM 407 CB PHE A 28 -17.892 -21.498 6.650 1.00 40.34 C ATOM 408 CG PHE A 28 -17.786 -22.958 6.305 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.577 -23.497 5.906 1.00 74.33 C ATOM 410 CD2 PHE A 28 -18.890 -23.795 6.384 1.00 65.42 C ATOM 411 CE1 PHE A 28 -16.471 -24.830 5.594 1.00 21.32 C ATOM 412 CE2 PHE A 28 -18.779 -25.139 6.068 1.00 62.14 C ATOM 413 CZ PHE A 28 -17.572 -25.650 5.674 1.00 60.33 C ATOM 0 H PHE A 28 -17.722 -19.915 8.882 1.00 71.32 H new ATOM 0 HA PHE A 28 -15.882 -21.698 7.390 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.782 -21.343 7.260 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.031 -20.928 5.732 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.706 -22.862 5.839 1.00 74.33 H new ATOM 0 HD2 PHE A 28 -19.844 -23.395 6.695 1.00 65.42 H new ATOM 0 HE1 PHE A 28 -15.519 -25.236 5.285 1.00 21.32 H new ATOM 0 HE2 PHE A 28 -19.644 -25.783 6.132 1.00 62.14 H new ATOM 0 HZ PHE A 28 -17.484 -26.697 5.426 1.00 60.33 H new ATOM 423 N VAL A 29 -15.459 -19.803 5.622 1.00 31.31 N ATOM 424 CA VAL A 29 -15.051 -18.641 4.853 1.00 3.35 C ATOM 425 C VAL A 29 -16.108 -18.380 3.797 1.00 63.31 C ATOM 426 O VAL A 29 -16.472 -19.279 3.058 1.00 22.10 O ATOM 427 CB VAL A 29 -13.664 -18.862 4.207 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.362 -17.798 3.155 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.582 -18.889 5.283 1.00 71.30 C ATOM 0 H VAL A 29 -15.145 -20.698 5.246 1.00 31.31 H new ATOM 0 HA VAL A 29 -14.960 -17.775 5.509 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.675 -19.826 3.699 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.379 -17.984 2.721 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.118 -17.837 2.371 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.373 -16.813 3.621 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.609 -19.045 4.817 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.579 -17.940 5.820 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -12.784 -19.701 5.982 1.00 71.30 H new ATOM 439 N VAL A 30 -16.642 -17.173 3.756 1.00 64.44 N ATOM 440 CA VAL A 30 -17.744 -16.863 2.854 1.00 74.31 C ATOM 441 C VAL A 30 -17.495 -15.565 2.116 1.00 41.10 C ATOM 442 O VAL A 30 -16.593 -14.797 2.469 1.00 44.12 O ATOM 443 CB VAL A 30 -19.086 -16.754 3.614 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.343 -18.025 4.420 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.111 -15.512 4.507 1.00 64.13 C ATOM 0 H VAL A 30 -16.334 -16.391 4.334 1.00 64.44 H new ATOM 0 HA VAL A 30 -17.804 -17.684 2.139 1.00 74.31 H new ATOM 0 HB VAL A 30 -19.889 -16.647 2.885 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.291 -17.934 4.950 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.384 -18.881 3.746 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.537 -18.168 5.140 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.066 -15.459 5.030 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.301 -15.571 5.234 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -18.984 -14.620 3.893 1.00 64.13 H new ATOM 455 N ARG A 31 -18.287 -15.337 1.083 1.00 74.21 N ATOM 456 CA ARG A 31 -18.248 -14.069 0.362 1.00 61.34 C ATOM 457 C ARG A 31 -19.468 -13.928 -0.535 1.00 65.32 C ATOM 458 O ARG A 31 -20.146 -14.917 -0.825 1.00 35.24 O ATOM 459 CB ARG A 31 -16.969 -13.971 -0.480 1.00 41.42 C ATOM 460 CG ARG A 31 -16.833 -15.091 -1.505 1.00 24.13 C ATOM 461 CD ARG A 31 -15.561 -14.974 -2.332 1.00 34.43 C ATOM 462 NE ARG A 31 -15.453 -16.074 -3.291 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.441 -16.252 -4.135 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.420 -15.399 -4.166 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.463 -17.291 -4.957 1.00 53.34 N ATOM 0 H ARG A 31 -18.964 -16.009 0.722 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.253 -13.261 1.093 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -16.956 -13.012 -0.997 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.104 -13.988 0.183 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -16.841 -16.052 -0.991 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.697 -15.078 -2.170 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.555 -14.022 -2.863 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.693 -14.976 -1.672 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.211 -16.756 -3.314 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.407 -14.596 -3.537 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.650 -15.548 -4.819 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -15.249 -17.941 -4.937 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.694 -17.441 -5.610 1.00 53.34 H new ATOM 479 N ASN A 32 -19.755 -12.702 -0.963 1.00 2.23 N ATOM 480 CA ASN A 32 -20.784 -12.470 -1.967 1.00 31.43 C ATOM 481 C ASN A 32 -20.473 -11.208 -2.763 1.00 1.13 C ATOM 482 O ASN A 32 -20.052 -10.202 -2.201 1.00 32.34 O ATOM 483 CB ASN A 32 -22.175 -12.345 -1.315 1.00 44.45 C ATOM 484 CG ASN A 32 -22.371 -11.078 -0.481 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.460 -10.505 -0.465 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.340 -10.637 0.230 1.00 21.21 N ATOM 0 H ASN A 32 -19.290 -11.857 -0.630 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.793 -13.326 -2.641 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.933 -12.371 -2.098 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.344 -13.214 -0.679 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -21.439 -9.803 0.809 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -20.449 -11.132 0.197 1.00 21.21 H new ATOM 493 N ASN A 33 -20.715 -11.284 -4.074 1.00 42.50 N ATOM 494 CA ASN A 33 -20.563 -10.157 -5.016 1.00 1.24 C ATOM 495 C ASN A 33 -19.262 -9.337 -4.819 1.00 14.24 C ATOM 496 O ASN A 33 -19.086 -8.289 -5.445 1.00 32.20 O ATOM 497 CB ASN A 33 -21.788 -9.233 -4.908 1.00 73.12 C ATOM 498 CG ASN A 33 -21.918 -8.281 -6.088 1.00 2.33 C ATOM 499 OD1 ASN A 33 -21.532 -8.610 -7.210 1.00 42.53 O ATOM 500 ND2 ASN A 33 -22.465 -7.100 -5.846 1.00 65.15 N ATOM 0 H ASN A 33 -21.028 -12.144 -4.525 1.00 42.50 H new ATOM 0 HA ASN A 33 -20.491 -10.594 -6.012 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.690 -9.841 -4.837 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.720 -8.654 -3.987 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -22.579 -6.426 -6.603 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -22.773 -6.864 -4.903 1.00 65.15 H new ATOM 507 N GLU A 34 -18.345 -9.815 -3.978 1.00 12.12 N ATOM 508 CA GLU A 34 -17.164 -9.031 -3.592 1.00 15.25 C ATOM 509 C GLU A 34 -15.873 -9.639 -4.141 1.00 55.43 C ATOM 510 O GLU A 34 -14.912 -8.921 -4.444 1.00 11.43 O ATOM 511 CB GLU A 34 -17.098 -8.924 -2.058 1.00 31.40 C ATOM 512 CG GLU A 34 -17.024 -10.275 -1.343 1.00 45.21 C ATOM 513 CD GLU A 34 -17.302 -10.174 0.153 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.447 -9.637 0.888 1.00 52.32 O ATOM 515 OE2 GLU A 34 -18.379 -10.631 0.595 1.00 70.25 O ATOM 0 H GLU A 34 -18.394 -10.739 -3.550 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.260 -8.035 -4.025 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.226 -8.330 -1.783 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -17.976 -8.384 -1.703 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.742 -10.959 -1.795 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.035 -10.706 -1.495 1.00 45.21 H new ATOM 522 N GLY A 35 -15.855 -10.961 -4.252 1.00 13.30 N ATOM 523 CA GLY A 35 -14.683 -11.672 -4.745 1.00 3.53 C ATOM 524 C GLY A 35 -13.599 -11.843 -3.687 1.00 21.20 C ATOM 525 O GLY A 35 -12.782 -12.763 -3.778 1.00 11.05 O ATOM 0 H GLY A 35 -16.641 -11.563 -4.007 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.987 -12.654 -5.107 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -14.269 -11.132 -5.597 1.00 3.53 H new ATOM 529 N GLN A 36 -13.601 -10.981 -2.667 1.00 72.42 N ATOM 530 CA GLN A 36 -12.651 -11.096 -1.559 1.00 74.31 C ATOM 531 C GLN A 36 -13.222 -12.027 -0.495 1.00 21.04 C ATOM 532 O GLN A 36 -14.369 -12.458 -0.604 1.00 51.11 O ATOM 533 CB GLN A 36 -12.311 -9.717 -0.964 1.00 41.20 C ATOM 534 CG GLN A 36 -13.509 -8.956 -0.414 1.00 14.33 C ATOM 535 CD GLN A 36 -13.111 -7.642 0.236 1.00 24.11 C ATOM 536 OE1 GLN A 36 -12.832 -7.590 1.435 1.00 61.54 O ATOM 537 NE2 GLN A 36 -13.070 -6.574 -0.547 1.00 51.11 N ATOM 0 H GLN A 36 -14.249 -10.197 -2.586 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.720 -11.518 -1.939 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -11.582 -9.850 -0.164 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -11.833 -9.111 -1.734 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -14.214 -8.760 -1.222 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -14.027 -9.578 0.317 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -13.308 -6.657 -1.535 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -12.800 -5.669 -0.161 1.00 51.11 H new ATOM 546 N TYR A 37 -12.435 -12.347 0.525 1.00 44.03 N ATOM 547 CA TYR A 37 -12.835 -13.362 1.496 1.00 31.33 C ATOM 548 C TYR A 37 -13.235 -12.783 2.843 1.00 72.14 C ATOM 549 O TYR A 37 -12.597 -11.869 3.368 1.00 73.10 O ATOM 550 CB TYR A 37 -11.723 -14.400 1.676 1.00 65.43 C ATOM 551 CG TYR A 37 -11.706 -15.420 0.561 1.00 23.52 C ATOM 552 CD1 TYR A 37 -12.872 -16.094 0.232 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.556 -15.693 -0.169 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.896 -17.020 -0.790 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.573 -16.617 -1.199 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.747 -17.277 -1.504 1.00 11.32 C ATOM 557 OH TYR A 37 -11.769 -18.196 -2.525 1.00 0.35 O ATOM 0 H TYR A 37 -11.524 -11.924 0.702 1.00 44.03 H new ATOM 0 HA TYR A 37 -13.724 -13.843 1.087 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -10.759 -13.893 1.717 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -11.856 -14.910 2.630 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.777 -15.891 0.785 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -9.637 -15.178 0.070 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.811 -17.541 -1.029 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.673 -16.821 -1.761 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.878 -18.259 -2.928 1.00 0.35 H new ATOM 567 N SER A 38 -14.302 -13.353 3.390 1.00 71.15 N ATOM 568 CA SER A 38 -14.783 -13.030 4.719 1.00 73.51 C ATOM 569 C SER A 38 -15.115 -14.331 5.460 1.00 12.10 C ATOM 570 O SER A 38 -14.914 -15.418 4.915 1.00 11.10 O ATOM 571 CB SER A 38 -16.012 -12.112 4.619 1.00 52.44 C ATOM 572 OG SER A 38 -15.713 -10.940 3.868 1.00 71.45 O ATOM 0 H SER A 38 -14.861 -14.061 2.914 1.00 71.15 H new ATOM 0 HA SER A 38 -14.014 -12.498 5.279 1.00 73.51 H new ATOM 0 HB2 SER A 38 -16.835 -12.650 4.148 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.344 -11.833 5.619 1.00 52.44 H new ATOM 0 HG SER A 38 -16.510 -10.372 3.817 1.00 71.45 H new ATOM 578 N VAL A 39 -15.594 -14.235 6.699 1.00 63.03 N ATOM 579 CA VAL A 39 -15.945 -15.428 7.476 1.00 5.30 C ATOM 580 C VAL A 39 -17.396 -15.370 7.958 1.00 14.12 C ATOM 581 O VAL A 39 -17.997 -14.297 8.030 1.00 3.12 O ATOM 582 CB VAL A 39 -14.995 -15.634 8.684 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.576 -15.946 8.202 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.008 -14.414 9.606 1.00 24.42 C ATOM 0 H VAL A 39 -15.748 -13.352 7.186 1.00 63.03 H new ATOM 0 HA VAL A 39 -15.831 -16.281 6.807 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.354 -16.487 9.260 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -12.922 -16.088 9.063 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -13.587 -16.856 7.601 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.206 -15.117 7.598 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.333 -14.585 10.445 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -14.681 -13.535 9.051 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.019 -14.252 9.980 1.00 24.42 H new ATOM 594 N TRP A 40 -17.946 -16.536 8.284 1.00 31.10 N ATOM 595 CA TRP A 40 -19.353 -16.675 8.661 1.00 74.31 C ATOM 596 C TRP A 40 -19.476 -17.713 9.764 1.00 25.31 C ATOM 597 O TRP A 40 -18.751 -18.706 9.767 1.00 1.51 O ATOM 598 CB TRP A 40 -20.160 -17.103 7.432 1.00 25.04 C ATOM 599 CG TRP A 40 -21.652 -17.122 7.599 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.468 -18.219 7.577 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.510 -15.988 7.778 1.00 63.34 C ATOM 602 NE1 TRP A 40 -23.778 -17.835 7.718 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.829 -16.472 7.852 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.291 -14.610 7.883 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.922 -15.629 8.022 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.378 -13.774 8.057 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.681 -14.286 8.124 1.00 71.21 C ATOM 0 H TRP A 40 -17.429 -17.415 8.295 1.00 31.10 H new ATOM 0 HA TRP A 40 -19.740 -15.724 9.027 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -19.915 -16.432 6.609 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -19.834 -18.101 7.137 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.131 -19.239 7.465 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -24.583 -18.462 7.722 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.291 -14.207 7.829 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -25.927 -16.021 8.072 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.221 -12.709 8.143 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.511 -13.608 8.259 1.00 71.21 H new ATOM 618 N MET A 41 -20.382 -17.486 10.700 1.00 15.53 N ATOM 619 CA MET A 41 -20.533 -18.377 11.843 1.00 1.22 C ATOM 620 C MET A 41 -21.373 -19.597 11.456 1.00 72.33 C ATOM 621 O MET A 41 -22.469 -19.456 10.913 1.00 71.32 O ATOM 622 CB MET A 41 -21.173 -17.618 13.012 1.00 42.31 C ATOM 623 CG MET A 41 -21.073 -18.337 14.351 1.00 31.15 C ATOM 624 SD MET A 41 -21.665 -17.318 15.716 1.00 32.11 S ATOM 625 CE MET A 41 -21.306 -18.379 17.112 1.00 73.30 C ATOM 0 H MET A 41 -21.025 -16.694 10.693 1.00 15.53 H new ATOM 0 HA MET A 41 -19.550 -18.730 12.156 1.00 1.22 H new ATOM 0 HB2 MET A 41 -20.698 -16.641 13.100 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.224 -17.442 12.784 1.00 42.31 H new ATOM 0 HG2 MET A 41 -21.652 -19.259 14.310 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.036 -18.619 14.533 1.00 31.15 H new ATOM 0 HE1 MET A 41 -21.616 -17.886 18.033 1.00 73.30 H new ATOM 0 HE2 MET A 41 -21.847 -19.319 17.003 1.00 73.30 H new ATOM 0 HE3 MET A 41 -20.235 -18.579 17.151 1.00 73.30 H new ATOM 635 N ASP A 42 -20.842 -20.787 11.726 1.00 51.30 N ATOM 636 CA ASP A 42 -21.513 -22.047 11.382 1.00 11.42 C ATOM 637 C ASP A 42 -22.853 -22.178 12.108 1.00 34.45 C ATOM 638 O ASP A 42 -23.078 -21.548 13.145 1.00 34.15 O ATOM 639 CB ASP A 42 -20.605 -23.237 11.730 1.00 70.44 C ATOM 640 CG ASP A 42 -21.300 -24.587 11.588 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.604 -24.992 10.445 1.00 62.33 O ATOM 642 OD2 ASP A 42 -21.567 -25.240 12.621 1.00 14.52 O ATOM 0 H ASP A 42 -19.940 -20.910 12.186 1.00 51.30 H new ATOM 0 HA ASP A 42 -21.710 -22.045 10.310 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -19.728 -23.218 11.083 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.248 -23.126 12.754 1.00 70.44 H new ATOM 647 N GLY A 43 -23.742 -22.994 11.550 1.00 43.50 N ATOM 648 CA GLY A 43 -25.033 -23.236 12.169 1.00 3.14 C ATOM 649 C GLY A 43 -26.127 -22.360 11.598 1.00 31.24 C ATOM 650 O GLY A 43 -27.231 -22.308 12.141 1.00 3.04 O ATOM 0 H GLY A 43 -23.590 -23.495 10.675 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.305 -24.283 12.036 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -24.956 -23.061 13.242 1.00 3.14 H new ATOM 654 N ARG A 44 -25.825 -21.675 10.498 1.00 4.12 N ATOM 655 CA ARG A 44 -26.799 -20.813 9.838 1.00 32.44 C ATOM 656 C ARG A 44 -26.498 -20.728 8.340 1.00 64.22 C ATOM 657 O ARG A 44 -25.358 -20.476 7.935 1.00 52.23 O ATOM 658 CB ARG A 44 -26.809 -19.416 10.485 1.00 0.23 C ATOM 659 CG ARG A 44 -25.492 -18.642 10.366 1.00 25.34 C ATOM 660 CD ARG A 44 -25.087 -17.992 11.687 1.00 30.41 C ATOM 661 NE ARG A 44 -24.686 -18.995 12.680 1.00 65.32 N ATOM 662 CZ ARG A 44 -24.600 -18.771 13.992 1.00 41.11 C ATOM 663 NH1 ARG A 44 -24.857 -17.570 14.488 1.00 33.33 N ATOM 664 NH2 ARG A 44 -24.231 -19.751 14.804 1.00 23.54 N ATOM 0 H ARG A 44 -24.911 -21.701 10.045 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.793 -21.244 9.961 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -27.603 -18.826 10.028 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -27.057 -19.522 11.541 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -24.703 -19.318 10.038 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -25.592 -17.873 9.600 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -24.263 -17.299 11.515 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.920 -17.406 12.076 1.00 30.41 H new ATOM 0 HE ARG A 44 -24.457 -19.930 12.343 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -25.123 -16.807 13.865 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -24.789 -17.408 15.493 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -24.014 -20.673 14.425 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -24.164 -19.584 15.808 1.00 23.54 H new ATOM 678 N SER A 45 -27.525 -20.952 7.530 1.00 20.53 N ATOM 679 CA SER A 45 -27.379 -21.028 6.078 1.00 5.15 C ATOM 680 C SER A 45 -27.323 -19.646 5.447 1.00 72.32 C ATOM 681 O SER A 45 -27.845 -18.669 5.988 1.00 4.10 O ATOM 682 CB SER A 45 -28.533 -21.850 5.489 1.00 43.33 C ATOM 683 OG SER A 45 -29.786 -21.421 6.001 1.00 24.12 O ATOM 0 H SER A 45 -28.481 -21.086 7.858 1.00 20.53 H new ATOM 0 HA SER A 45 -26.434 -21.521 5.852 1.00 5.15 H new ATOM 0 HB2 SER A 45 -28.531 -21.758 4.403 1.00 43.33 H new ATOM 0 HB3 SER A 45 -28.386 -22.905 5.720 1.00 43.33 H new ATOM 0 HG SER A 45 -30.503 -21.961 5.607 1.00 24.12 H new ATOM 689 N LEU A 46 -26.669 -19.585 4.300 1.00 30.11 N ATOM 690 CA LEU A 46 -26.484 -18.349 3.572 1.00 41.30 C ATOM 691 C LEU A 46 -27.560 -18.178 2.500 1.00 52.25 C ATOM 692 O LEU A 46 -28.013 -19.158 1.906 1.00 65.25 O ATOM 693 CB LEU A 46 -25.101 -18.351 2.919 1.00 31.30 C ATOM 694 CG LEU A 46 -23.924 -18.092 3.869 1.00 40.51 C ATOM 695 CD1 LEU A 46 -22.602 -18.266 3.142 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.015 -16.692 4.470 1.00 11.43 C ATOM 0 H LEU A 46 -26.250 -20.398 3.848 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.565 -17.517 4.271 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -24.949 -19.315 2.433 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.087 -17.594 2.135 1.00 31.30 H new ATOM 0 HG LEU A 46 -23.974 -18.821 4.678 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -21.780 -18.078 3.832 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -22.529 -19.284 2.759 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.547 -17.561 2.312 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.171 -16.528 5.141 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -23.993 -15.951 3.671 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -24.946 -16.596 5.028 1.00 11.43 H new ATOM 708 N PRO A 47 -27.985 -16.927 2.241 1.00 40.22 N ATOM 709 CA PRO A 47 -28.965 -16.627 1.198 1.00 35.22 C ATOM 710 C PRO A 47 -28.330 -16.530 -0.196 1.00 3.22 C ATOM 711 O PRO A 47 -27.095 -16.483 -0.343 1.00 43.43 O ATOM 712 CB PRO A 47 -29.529 -15.275 1.643 1.00 55.23 C ATOM 713 CG PRO A 47 -28.399 -14.608 2.359 1.00 33.22 C ATOM 714 CD PRO A 47 -27.554 -15.711 2.962 1.00 72.34 C ATOM 0 HA PRO A 47 -29.719 -17.408 1.097 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -29.860 -14.684 0.789 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.392 -15.402 2.297 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.810 -14.001 1.672 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.773 -13.939 3.134 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.490 -15.520 2.822 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.723 -15.802 4.035 1.00 72.34 H new ATOM 722 N ALA A 48 -29.193 -16.501 -1.214 1.00 24.10 N ATOM 723 CA ALA A 48 -28.766 -16.410 -2.606 1.00 45.31 C ATOM 724 C ALA A 48 -27.771 -15.269 -2.800 1.00 10.30 C ATOM 725 O ALA A 48 -28.010 -14.142 -2.360 1.00 50.42 O ATOM 726 CB ALA A 48 -29.975 -16.226 -3.517 1.00 71.43 C ATOM 0 H ALA A 48 -30.205 -16.540 -1.094 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.265 -17.341 -2.871 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -29.643 -16.159 -4.553 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -30.648 -17.077 -3.405 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -30.500 -15.310 -3.245 1.00 71.43 H new ATOM 732 N GLY A 49 -26.651 -15.576 -3.443 1.00 61.20 N ATOM 733 CA GLY A 49 -25.602 -14.594 -3.639 1.00 60.31 C ATOM 734 C GLY A 49 -24.378 -14.904 -2.803 1.00 71.01 C ATOM 735 O GLY A 49 -23.247 -14.635 -3.224 1.00 13.20 O ATOM 0 H GLY A 49 -26.450 -16.496 -3.835 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -25.324 -14.564 -4.693 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -25.978 -13.604 -3.380 1.00 60.31 H new ATOM 739 N TRP A 50 -24.595 -15.482 -1.619 1.00 52.24 N ATOM 740 CA TRP A 50 -23.495 -15.805 -0.715 1.00 31.12 C ATOM 741 C TRP A 50 -22.942 -17.198 -1.011 1.00 32.34 C ATOM 742 O TRP A 50 -23.697 -18.126 -1.315 1.00 34.24 O ATOM 743 CB TRP A 50 -23.957 -15.720 0.744 1.00 51.44 C ATOM 744 CG TRP A 50 -24.322 -14.332 1.186 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.395 -13.592 0.783 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.609 -13.523 2.126 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.394 -12.376 1.419 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.306 -12.308 2.247 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.447 -13.712 2.879 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.880 -11.286 3.088 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -22.023 -12.696 3.715 1.00 43.03 C ATOM 752 CH2 TRP A 50 -22.740 -11.495 3.813 1.00 53.43 C ATOM 0 H TRP A 50 -25.519 -15.734 -1.268 1.00 52.24 H new ATOM 0 HA TRP A 50 -22.700 -15.076 -0.874 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.819 -16.373 0.881 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.164 -16.100 1.389 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.137 -13.916 0.068 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.091 -11.642 1.295 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.890 -14.635 2.809 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -24.430 -10.360 3.166 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -21.126 -12.829 4.301 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -22.384 -10.719 4.475 1.00 53.43 H new ATOM 763 N GLU A 51 -21.622 -17.335 -0.920 1.00 31.52 N ATOM 764 CA GLU A 51 -20.954 -18.612 -1.150 1.00 65.54 C ATOM 765 C GLU A 51 -19.995 -18.923 -0.002 1.00 44.41 C ATOM 766 O GLU A 51 -19.485 -18.003 0.666 1.00 23.22 O ATOM 767 CB GLU A 51 -20.189 -18.585 -2.479 1.00 21.21 C ATOM 768 CG GLU A 51 -19.026 -17.606 -2.483 1.00 31.04 C ATOM 769 CD GLU A 51 -18.324 -17.512 -3.828 1.00 61.44 C ATOM 770 OE1 GLU A 51 -18.758 -16.707 -4.677 1.00 74.23 O ATOM 771 OE2 GLU A 51 -17.325 -18.237 -4.040 1.00 2.31 O ATOM 0 H GLU A 51 -20.989 -16.570 -0.686 1.00 31.52 H new ATOM 0 HA GLU A 51 -21.712 -19.393 -1.198 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -19.814 -19.585 -2.695 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -20.878 -18.323 -3.282 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.391 -16.618 -2.201 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.304 -17.907 -1.724 1.00 31.04 H new ATOM 778 N THR A 52 -19.745 -20.220 0.188 1.00 32.54 N ATOM 779 CA THR A 52 -18.928 -20.741 1.287 1.00 63.35 C ATOM 780 C THR A 52 -17.647 -21.393 0.763 1.00 21.15 C ATOM 781 O THR A 52 -17.559 -21.752 -0.415 1.00 10.23 O ATOM 782 CB THR A 52 -19.718 -21.793 2.106 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.366 -22.713 1.214 1.00 14.24 O ATOM 784 CG2 THR A 52 -20.758 -21.139 3.010 1.00 41.04 C ATOM 0 H THR A 52 -20.109 -20.949 -0.426 1.00 32.54 H new ATOM 0 HA THR A 52 -18.668 -19.895 1.924 1.00 63.35 H new ATOM 0 HB THR A 52 -19.008 -22.325 2.740 1.00 43.32 H new ATOM 0 HG1 THR A 52 -20.863 -23.378 1.734 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.291 -21.909 3.568 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.261 -20.464 3.707 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.466 -20.576 2.402 1.00 41.04 H new ATOM 792 N VAL A 53 -16.664 -21.536 1.652 1.00 23.41 N ATOM 793 CA VAL A 53 -15.374 -22.151 1.337 1.00 22.34 C ATOM 794 C VAL A 53 -14.602 -22.490 2.618 1.00 44.25 C ATOM 795 O VAL A 53 -14.744 -21.815 3.659 1.00 74.21 O ATOM 796 CB VAL A 53 -14.472 -21.246 0.429 1.00 51.30 C ATOM 797 CG1 VAL A 53 -14.589 -21.648 -1.043 1.00 62.24 C ATOM 798 CG2 VAL A 53 -14.814 -19.765 0.597 1.00 31.43 C ATOM 0 H VAL A 53 -16.741 -21.225 2.620 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.605 -23.062 0.784 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.441 -21.397 0.750 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -13.952 -21.003 -1.648 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.274 -22.685 -1.163 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -15.624 -21.544 -1.368 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.169 -19.167 -0.047 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -15.856 -19.599 0.323 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -14.661 -19.472 1.636 1.00 31.43 H new ATOM 808 N GLY A 54 -13.797 -23.554 2.531 1.00 3.04 N ATOM 809 CA GLY A 54 -12.885 -23.918 3.604 1.00 22.23 C ATOM 810 C GLY A 54 -13.309 -25.163 4.354 1.00 33.01 C ATOM 811 O GLY A 54 -14.239 -25.861 3.943 1.00 72.20 O ATOM 0 H GLY A 54 -13.764 -24.176 1.723 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.890 -24.074 3.188 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.811 -23.087 4.306 1.00 22.23 H new ATOM 815 N GLU A 55 -12.598 -25.452 5.435 1.00 4.43 N ATOM 816 CA GLU A 55 -12.983 -26.491 6.388 1.00 31.03 C ATOM 817 C GLU A 55 -13.576 -25.805 7.621 1.00 24.14 C ATOM 818 O GLU A 55 -12.963 -24.874 8.150 1.00 23.13 O ATOM 819 CB GLU A 55 -11.745 -27.319 6.784 1.00 24.22 C ATOM 820 CG GLU A 55 -12.028 -28.482 7.736 1.00 31.31 C ATOM 821 CD GLU A 55 -12.576 -29.718 7.033 1.00 15.13 C ATOM 822 OE1 GLU A 55 -11.768 -30.559 6.590 1.00 72.41 O ATOM 823 OE2 GLU A 55 -13.814 -29.861 6.931 1.00 54.04 O ATOM 0 H GLU A 55 -11.732 -24.971 5.679 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.717 -27.163 5.944 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -11.284 -27.713 5.878 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -11.016 -26.656 7.250 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.108 -28.747 8.258 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -12.742 -28.157 8.493 1.00 31.31 H new ATOM 830 N PRO A 56 -14.775 -26.217 8.095 1.00 15.13 N ATOM 831 CA PRO A 56 -15.404 -25.583 9.260 1.00 1.52 C ATOM 832 C PRO A 56 -14.485 -25.629 10.482 1.00 72.40 C ATOM 833 O PRO A 56 -14.067 -26.707 10.923 1.00 53.12 O ATOM 834 CB PRO A 56 -16.683 -26.408 9.487 1.00 31.21 C ATOM 835 CG PRO A 56 -16.459 -27.683 8.741 1.00 3.01 C ATOM 836 CD PRO A 56 -15.609 -27.314 7.563 1.00 64.45 C ATOM 0 HA PRO A 56 -15.614 -24.526 9.098 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.848 -26.595 10.548 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.563 -25.883 9.115 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.961 -28.422 9.368 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.404 -28.122 8.421 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -15.004 -28.154 7.222 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -16.212 -26.990 6.715 1.00 64.45 H new ATOM 844 N ALA A 57 -14.175 -24.453 11.023 1.00 33.55 N ATOM 845 CA ALA A 57 -13.198 -24.328 12.104 1.00 55.44 C ATOM 846 C ALA A 57 -13.397 -23.017 12.851 1.00 31.23 C ATOM 847 O ALA A 57 -13.957 -22.074 12.303 1.00 52.10 O ATOM 848 CB ALA A 57 -11.779 -24.418 11.548 1.00 52.45 C ATOM 0 H ALA A 57 -14.588 -23.568 10.729 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.348 -25.149 12.805 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.062 -24.323 12.364 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.642 -25.380 11.054 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.618 -23.615 10.829 1.00 52.45 H new ATOM 854 N THR A 58 -12.922 -22.958 14.094 1.00 61.34 N ATOM 855 CA THR A 58 -13.107 -21.776 14.935 1.00 41.54 C ATOM 856 C THR A 58 -12.562 -20.526 14.239 1.00 53.23 C ATOM 857 O THR A 58 -11.648 -20.616 13.414 1.00 72.34 O ATOM 858 CB THR A 58 -12.425 -21.948 16.317 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.716 -20.823 17.160 1.00 12.31 O ATOM 860 CG2 THR A 58 -10.911 -22.105 16.177 1.00 4.31 C ATOM 0 H THR A 58 -12.406 -23.715 14.542 1.00 61.34 H new ATOM 0 HA THR A 58 -14.178 -21.657 15.096 1.00 41.54 H new ATOM 0 HB THR A 58 -12.824 -22.855 16.770 1.00 32.00 H new ATOM 0 HG1 THR A 58 -12.281 -20.945 18.030 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.465 -22.223 17.164 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.691 -22.984 15.571 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.496 -21.220 15.695 1.00 4.31 H new ATOM 868 N LYS A 59 -13.128 -19.370 14.583 1.00 20.01 N ATOM 869 CA LYS A 59 -12.798 -18.098 13.937 1.00 44.32 C ATOM 870 C LYS A 59 -11.289 -17.891 13.827 1.00 75.31 C ATOM 871 O LYS A 59 -10.797 -17.445 12.794 1.00 55.41 O ATOM 872 CB LYS A 59 -13.431 -16.942 14.718 1.00 22.43 C ATOM 873 CG LYS A 59 -13.232 -15.569 14.080 1.00 75.31 C ATOM 874 CD LYS A 59 -13.933 -14.482 14.889 1.00 22.03 C ATOM 875 CE LYS A 59 -13.769 -13.097 14.273 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.462 -12.056 15.079 1.00 44.44 N ATOM 0 H LYS A 59 -13.830 -19.288 15.319 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.201 -18.123 12.924 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.500 -17.131 14.821 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.012 -16.926 15.724 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -12.167 -15.347 14.012 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -13.621 -15.577 13.062 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.994 -14.718 14.966 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -13.534 -14.474 15.903 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -12.709 -12.854 14.198 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -14.168 -13.099 13.259 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.330 -11.126 14.632 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -15.477 -12.275 15.130 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.063 -12.038 16.039 1.00 44.44 H new ATOM 890 N GLN A 60 -10.567 -18.222 14.893 1.00 12.52 N ATOM 891 CA GLN A 60 -9.107 -18.106 14.914 1.00 60.11 C ATOM 892 C GLN A 60 -8.477 -18.856 13.730 1.00 73.42 C ATOM 893 O GLN A 60 -7.573 -18.349 13.064 1.00 12.21 O ATOM 894 CB GLN A 60 -8.558 -18.652 16.239 1.00 71.20 C ATOM 895 CG GLN A 60 -7.066 -18.410 16.440 1.00 21.32 C ATOM 896 CD GLN A 60 -6.561 -18.978 17.753 1.00 4.32 C ATOM 897 OE1 GLN A 60 -6.590 -18.310 18.786 1.00 72.30 O ATOM 898 NE2 GLN A 60 -6.094 -20.217 17.727 1.00 42.31 N ATOM 0 H GLN A 60 -10.970 -18.575 15.761 1.00 12.52 H new ATOM 0 HA GLN A 60 -8.845 -17.052 14.824 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.104 -18.193 17.063 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -8.751 -19.724 16.286 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -6.513 -18.860 15.616 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -6.867 -17.339 16.410 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -6.086 -20.741 16.852 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -5.743 -20.648 18.582 1.00 42.31 H new ATOM 907 N GLN A 61 -8.971 -20.063 13.476 1.00 11.51 N ATOM 908 CA GLN A 61 -8.492 -20.879 12.359 1.00 25.23 C ATOM 909 C GLN A 61 -9.032 -20.343 11.033 1.00 25.12 C ATOM 910 O GLN A 61 -8.325 -20.305 10.023 1.00 72.45 O ATOM 911 CB GLN A 61 -8.918 -22.343 12.546 1.00 32.13 C ATOM 912 CG GLN A 61 -8.226 -23.053 13.706 1.00 4.10 C ATOM 913 CD GLN A 61 -6.729 -23.206 13.492 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.260 -23.287 12.359 1.00 3.32 O ATOM 915 NE2 GLN A 61 -5.969 -23.269 14.578 1.00 15.31 N ATOM 0 H GLN A 61 -9.706 -20.502 14.030 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.403 -20.828 12.339 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -9.996 -22.379 12.704 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -8.713 -22.890 11.626 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -8.402 -22.494 14.625 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.672 -24.038 13.841 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -6.394 -23.198 15.503 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -4.960 -23.388 14.488 1.00 15.31 H new ATOM 924 N CYS A 62 -10.288 -19.912 11.053 1.00 12.43 N ATOM 925 CA CYS A 62 -10.966 -19.450 9.849 1.00 63.15 C ATOM 926 C CYS A 62 -10.275 -18.206 9.287 1.00 45.14 C ATOM 927 O CYS A 62 -10.050 -18.102 8.077 1.00 24.33 O ATOM 928 CB CYS A 62 -12.443 -19.162 10.152 1.00 43.44 C ATOM 929 SG CYS A 62 -13.492 -19.052 8.685 1.00 5.43 S ATOM 0 H CYS A 62 -10.860 -19.873 11.896 1.00 12.43 H new ATOM 0 HA CYS A 62 -10.914 -20.235 9.095 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -12.829 -19.947 10.803 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -12.513 -18.226 10.706 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.283 -20.083 8.639 1.00 5.43 H new ATOM 935 N LEU A 63 -9.920 -17.271 10.173 1.00 32.10 N ATOM 936 CA LEU A 63 -9.206 -16.071 9.755 1.00 54.21 C ATOM 937 C LEU A 63 -7.802 -16.445 9.295 1.00 45.12 C ATOM 938 O LEU A 63 -7.295 -15.884 8.328 1.00 0.30 O ATOM 939 CB LEU A 63 -9.179 -15.003 10.876 1.00 51.43 C ATOM 940 CG LEU A 63 -8.404 -15.354 12.167 1.00 12.23 C ATOM 941 CD1 LEU A 63 -6.912 -15.045 12.032 1.00 32.23 C ATOM 942 CD2 LEU A 63 -8.988 -14.611 13.366 1.00 43.32 C ATOM 0 H LEU A 63 -10.115 -17.324 11.173 1.00 32.10 H new ATOM 0 HA LEU A 63 -9.737 -15.622 8.916 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -8.751 -14.090 10.463 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -10.209 -14.776 11.151 1.00 51.43 H new ATOM 0 HG LEU A 63 -8.511 -16.427 12.328 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -6.401 -15.305 12.959 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -6.493 -15.627 11.211 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -6.777 -13.983 11.829 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -8.428 -14.872 14.264 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -8.921 -13.536 13.196 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -10.033 -14.893 13.495 1.00 43.32 H new ATOM 954 N GLN A 64 -7.191 -17.425 9.966 1.00 23.35 N ATOM 955 CA GLN A 64 -5.894 -17.942 9.538 1.00 61.05 C ATOM 956 C GLN A 64 -5.983 -18.383 8.085 1.00 42.03 C ATOM 957 O GLN A 64 -5.140 -18.032 7.269 1.00 43.03 O ATOM 958 CB GLN A 64 -5.451 -19.127 10.417 1.00 61.12 C ATOM 959 CG GLN A 64 -4.234 -19.889 9.879 1.00 33.54 C ATOM 960 CD GLN A 64 -3.942 -21.179 10.638 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.427 -22.142 10.069 1.00 25.14 O ATOM 962 NE2 GLN A 64 -4.265 -21.213 11.923 1.00 60.21 N ATOM 0 H GLN A 64 -7.572 -17.871 10.800 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.153 -17.149 9.641 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -5.221 -18.757 11.416 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.285 -19.822 10.518 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.398 -20.124 8.827 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.359 -19.241 9.928 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.690 -20.397 12.364 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -4.088 -22.055 12.471 1.00 60.21 H new ATOM 971 N ARG A 65 -7.059 -19.087 7.760 1.00 40.34 N ATOM 972 CA ARG A 65 -7.230 -19.654 6.430 1.00 13.52 C ATOM 973 C ARG A 65 -7.141 -18.567 5.356 1.00 14.24 C ATOM 974 O ARG A 65 -6.365 -18.680 4.408 1.00 44.41 O ATOM 975 CB ARG A 65 -8.578 -20.386 6.330 1.00 2.22 C ATOM 976 CG ARG A 65 -8.987 -20.702 4.896 1.00 23.32 C ATOM 977 CD ARG A 65 -10.336 -21.405 4.811 1.00 54.45 C ATOM 978 NE ARG A 65 -10.889 -21.307 3.456 1.00 65.22 N ATOM 979 CZ ARG A 65 -10.371 -21.937 2.401 1.00 14.34 C ATOM 980 NH1 ARG A 65 -9.449 -22.868 2.574 1.00 74.43 N ATOM 981 NH2 ARG A 65 -10.821 -21.684 1.178 1.00 73.25 N ATOM 0 H ARG A 65 -7.828 -19.279 8.402 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.425 -20.369 6.261 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.522 -21.315 6.898 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.351 -19.774 6.795 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -9.027 -19.776 4.322 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -8.225 -21.330 4.435 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.223 -22.453 5.088 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -11.029 -20.960 5.525 1.00 54.45 H new ATOM 0 HE ARG A 65 -11.715 -20.725 3.313 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -9.134 -23.105 3.515 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -9.053 -23.350 1.767 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -11.568 -21.004 1.040 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -10.420 -22.170 0.376 1.00 73.25 H new ATOM 995 N ILE A 66 -7.920 -17.507 5.517 1.00 5.32 N ATOM 996 CA ILE A 66 -7.975 -16.448 4.512 1.00 74.32 C ATOM 997 C ILE A 66 -6.691 -15.619 4.496 1.00 34.13 C ATOM 998 O ILE A 66 -6.230 -15.206 3.427 1.00 70.50 O ATOM 999 CB ILE A 66 -9.203 -15.529 4.713 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.300 -15.042 6.165 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.476 -16.264 4.314 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -10.403 -14.026 6.394 1.00 42.21 C ATOM 0 H ILE A 66 -8.520 -17.355 6.328 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.075 -16.941 3.545 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.082 -14.654 4.074 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.467 -15.900 6.816 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.346 -14.602 6.456 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.335 -15.609 4.459 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.415 -16.555 3.265 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.591 -17.155 4.932 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -10.411 -13.728 7.442 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.227 -13.150 5.769 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.365 -14.469 6.135 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.103 -15.403 5.670 1.00 53.30 N ATOM 1015 CA GLU A 67 -4.859 -14.643 5.775 1.00 71.01 C ATOM 1016 C GLU A 67 -3.713 -15.394 5.107 1.00 51.43 C ATOM 1017 O GLU A 67 -2.809 -14.784 4.549 1.00 55.34 O ATOM 1018 CB GLU A 67 -4.517 -14.345 7.241 1.00 61.10 C ATOM 1019 CG GLU A 67 -5.576 -13.512 7.957 1.00 14.42 C ATOM 1020 CD GLU A 67 -5.994 -12.280 7.166 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -5.224 -11.305 7.128 1.00 43.23 O ATOM 1022 OE2 GLU A 67 -7.090 -12.293 6.563 1.00 24.22 O ATOM 0 H GLU A 67 -6.466 -15.742 6.561 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.002 -13.694 5.259 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -4.386 -15.287 7.774 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -3.563 -13.819 7.283 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -6.453 -14.132 8.145 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -5.191 -13.201 8.928 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.766 -16.719 5.165 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.737 -17.565 4.553 1.00 35.25 C ATOM 1031 C GLN A 68 -2.974 -17.733 3.043 1.00 3.20 C ATOM 1032 O GLN A 68 -2.071 -18.136 2.311 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.718 -18.950 5.225 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.503 -18.914 6.738 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.087 -18.559 7.151 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.736 -17.389 7.289 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -0.278 -19.576 7.398 1.00 13.54 N ATOM 0 H GLN A 68 -4.512 -17.237 5.630 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.775 -17.073 4.699 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.661 -19.455 5.016 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.928 -19.550 4.772 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -3.191 -18.190 7.175 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.759 -19.888 7.154 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.608 -20.533 7.271 1.00 13.54 H new ATOM 0 HE22 GLN A 68 0.676 -19.403 7.715 1.00 13.54 H new ATOM 1046 N LEU A 69 -4.200 -17.462 2.586 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.560 -17.674 1.178 1.00 22.31 C ATOM 1048 C LEU A 69 -4.623 -16.362 0.394 1.00 33.43 C ATOM 1049 O LEU A 69 -3.816 -16.112 -0.501 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.908 -18.404 1.064 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.923 -19.852 1.582 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.315 -20.460 1.431 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.883 -20.700 0.853 1.00 42.22 C ATOM 0 H LEU A 69 -4.957 -17.098 3.165 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.773 -18.290 0.743 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.658 -17.833 1.611 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -6.212 -18.408 0.017 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.666 -19.838 2.641 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.307 -21.485 1.803 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -8.033 -19.872 2.003 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.601 -20.458 0.379 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.912 -21.720 1.236 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.103 -20.707 -0.215 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.891 -20.279 1.017 1.00 42.22 H new ATOM 1065 N TRP A 70 -5.594 -15.525 0.748 1.00 4.00 N ATOM 1066 CA TRP A 70 -5.890 -14.303 0.000 1.00 33.32 C ATOM 1067 C TRP A 70 -4.998 -13.162 0.462 1.00 14.11 C ATOM 1068 O TRP A 70 -4.423 -12.430 -0.344 1.00 5.44 O ATOM 1069 CB TRP A 70 -7.370 -13.930 0.188 1.00 44.12 C ATOM 1070 CG TRP A 70 -7.804 -12.718 -0.590 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -7.845 -11.425 -0.146 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -8.265 -12.688 -1.946 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -8.298 -10.599 -1.143 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -8.562 -11.347 -2.257 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -8.454 -13.663 -2.928 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -9.037 -10.959 -3.508 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -8.924 -13.277 -4.169 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -9.211 -11.935 -4.451 1.00 22.44 C ATOM 0 H TRP A 70 -6.197 -15.672 1.558 1.00 4.00 H new ATOM 0 HA TRP A 70 -5.694 -14.481 -1.057 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -7.987 -14.778 -0.108 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -7.557 -13.754 1.247 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -7.562 -11.102 0.845 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -8.419 -9.589 -1.066 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -8.237 -14.700 -2.721 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -9.260 -9.925 -3.726 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -9.073 -14.023 -4.935 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -9.576 -11.666 -5.431 1.00 22.44 H new ATOM 1089 N THR A 71 -4.894 -13.028 1.767 1.00 54.12 N ATOM 1090 CA THR A 71 -4.130 -11.961 2.390 1.00 14.01 C ATOM 1091 C THR A 71 -2.637 -12.318 2.454 1.00 15.51 C ATOM 1092 O THR A 71 -1.803 -11.463 2.758 1.00 20.13 O ATOM 1093 CB THR A 71 -4.685 -11.641 3.794 1.00 13.44 C ATOM 1094 OG1 THR A 71 -6.094 -11.922 3.824 1.00 21.02 O ATOM 1095 CG2 THR A 71 -4.466 -10.172 4.139 1.00 55.35 C ATOM 0 H THR A 71 -5.339 -13.659 2.433 1.00 54.12 H new ATOM 0 HA THR A 71 -4.231 -11.067 1.775 1.00 14.01 H new ATOM 0 HB THR A 71 -4.160 -12.258 4.523 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.416 -11.882 4.749 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.865 -9.968 5.133 1.00 55.35 H new ATOM 0 HG22 THR A 71 -3.399 -9.950 4.124 1.00 55.35 H new ATOM 0 HG23 THR A 71 -4.978 -9.546 3.408 1.00 55.35 H new ATOM 1103 N ASP A 72 -2.324 -13.585 2.140 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.982 -14.179 2.323 1.00 73.31 C ATOM 1105 C ASP A 72 0.181 -13.257 1.948 1.00 64.32 C ATOM 1106 O ASP A 72 1.257 -13.372 2.533 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.892 -15.469 1.477 1.00 14.44 C ATOM 1108 CG ASP A 72 0.458 -15.668 0.777 1.00 72.24 C ATOM 1109 OD1 ASP A 72 1.364 -16.290 1.370 1.00 35.04 O ATOM 1110 OD2 ASP A 72 0.611 -15.200 -0.380 1.00 33.45 O ATOM 0 H ASP A 72 -3.002 -14.238 1.746 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.878 -14.376 3.390 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -1.085 -16.327 2.121 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.680 -15.452 0.724 1.00 14.44 H new