USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 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 Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.12) USER MOD Single : A 33 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.85) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.35) 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 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.089 USER MOD Single : A 59 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.184) USER MOD Single : A 60 GLN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 61 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 62 CYS SG : rot 90:sc= -2.9 USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= -0.0657 X(o=-0.066,f=-0.49) USER MOD Single : A 71 THR OG1 : rot 158:sc= 0.779 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -17.994 -23.974 14.772 1.00 21.21 N ATOM 364 CA LEU A 26 -17.041 -23.547 13.760 1.00 15.43 C ATOM 365 C LEU A 26 -17.640 -22.513 12.823 1.00 11.11 C ATOM 366 O LEU A 26 -18.852 -22.285 12.790 1.00 33.23 O ATOM 367 CB LEU A 26 -16.527 -24.741 12.945 1.00 3.44 C ATOM 368 CG LEU A 26 -15.958 -25.893 13.773 1.00 42.43 C ATOM 369 CD1 LEU A 26 -15.302 -26.957 12.896 1.00 63.11 C ATOM 370 CD2 LEU A 26 -14.990 -25.383 14.846 1.00 21.13 C ATOM 0 HA LEU A 26 -16.205 -23.090 14.289 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -17.344 -25.123 12.333 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -15.755 -24.389 12.261 1.00 3.44 H new ATOM 0 HG LEU A 26 -16.798 -26.368 14.280 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -14.911 -27.757 13.525 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -16.040 -27.366 12.206 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -14.485 -26.509 12.330 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -14.603 -26.227 15.417 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -14.163 -24.857 14.369 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -15.515 -24.702 15.515 1.00 21.13 H new ATOM 382 N TYR A 27 -16.755 -21.897 12.072 1.00 5.01 N ATOM 383 CA TYR A 27 -17.101 -20.926 11.053 1.00 1.23 C ATOM 384 C TYR A 27 -16.635 -21.432 9.696 1.00 21.45 C ATOM 385 O TYR A 27 -15.656 -22.183 9.608 1.00 35.30 O ATOM 386 CB TYR A 27 -16.428 -19.572 11.350 1.00 52.12 C ATOM 387 CG TYR A 27 -17.137 -18.715 12.383 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.598 -19.250 13.583 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.341 -17.358 12.151 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.246 -18.459 14.514 1.00 54.23 C ATOM 391 CE2 TYR A 27 -17.984 -16.564 13.076 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.434 -17.116 14.255 1.00 13.21 C ATOM 393 OH TYR A 27 -19.083 -16.321 15.174 1.00 30.44 O ATOM 0 H TYR A 27 -15.751 -22.059 12.153 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.182 -20.790 11.049 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.409 -19.757 11.691 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.355 -19.008 10.420 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.447 -20.299 13.790 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -16.989 -16.919 11.229 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.603 -18.889 15.438 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.134 -15.513 12.877 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.130 -15.402 14.836 1.00 30.44 H new ATOM 403 N PHE A 28 -17.360 -21.046 8.659 1.00 71.32 N ATOM 404 CA PHE A 28 -16.920 -21.234 7.286 1.00 10.14 C ATOM 405 C PHE A 28 -16.536 -19.891 6.710 1.00 42.44 C ATOM 406 O PHE A 28 -16.887 -18.848 7.261 1.00 44.14 O ATOM 407 CB PHE A 28 -18.021 -21.874 6.419 1.00 40.34 C ATOM 408 CG PHE A 28 -17.855 -23.356 6.235 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.676 -23.871 5.730 1.00 65.42 C ATOM 410 CD2 PHE A 28 -18.873 -24.231 6.557 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.520 -25.227 5.555 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.716 -25.594 6.385 1.00 21.32 C ATOM 413 CZ PHE A 28 -17.539 -26.089 5.885 1.00 60.33 C ATOM 0 H PHE A 28 -18.270 -20.594 8.745 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.065 -21.910 7.286 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.991 -21.679 6.876 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.027 -21.393 5.441 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.869 -23.202 5.470 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.803 -23.846 6.948 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -15.594 -25.615 5.157 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -19.519 -26.268 6.644 1.00 21.32 H new ATOM 0 HZ PHE A 28 -17.413 -27.153 5.751 1.00 60.33 H new ATOM 423 N VAL A 29 -15.820 -19.915 5.607 1.00 31.31 N ATOM 424 CA VAL A 29 -15.500 -18.700 4.895 1.00 3.35 C ATOM 425 C VAL A 29 -16.585 -18.491 3.847 1.00 63.31 C ATOM 426 O VAL A 29 -17.034 -19.453 3.243 1.00 22.10 O ATOM 427 CB VAL A 29 -14.087 -18.803 4.267 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.844 -17.698 3.244 1.00 63.55 C ATOM 429 CG2 VAL A 29 -13.021 -18.778 5.371 1.00 71.30 C ATOM 0 H VAL A 29 -15.448 -20.765 5.184 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.475 -17.840 5.565 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.019 -19.751 3.734 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.843 -17.803 2.826 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.581 -17.774 2.445 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.934 -16.726 3.730 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -12.030 -18.851 4.922 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -13.098 -17.846 5.930 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.176 -19.620 6.046 1.00 71.30 H new ATOM 439 N VAL A 30 -17.066 -17.266 3.681 1.00 64.44 N ATOM 440 CA VAL A 30 -18.192 -17.008 2.782 1.00 74.31 C ATOM 441 C VAL A 30 -17.978 -15.732 1.983 1.00 41.10 C ATOM 442 O VAL A 30 -17.105 -14.915 2.313 1.00 44.12 O ATOM 443 CB VAL A 30 -19.534 -16.897 3.553 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.762 -18.121 4.437 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.595 -15.604 4.363 1.00 64.13 C ATOM 0 H VAL A 30 -16.700 -16.438 4.152 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.244 -17.859 2.103 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.341 -16.866 2.821 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.709 -18.017 4.966 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.789 -19.017 3.817 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.950 -18.204 5.160 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.546 -15.551 4.893 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.776 -15.587 5.083 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.506 -14.750 3.692 1.00 64.13 H new ATOM 455 N ARG A 31 -18.776 -15.573 0.930 1.00 74.21 N ATOM 456 CA ARG A 31 -18.753 -14.352 0.114 1.00 61.34 C ATOM 457 C ARG A 31 -19.939 -14.330 -0.848 1.00 65.32 C ATOM 458 O ARG A 31 -20.648 -15.325 -0.980 1.00 35.24 O ATOM 459 CB ARG A 31 -17.447 -14.265 -0.690 1.00 41.42 C ATOM 460 CG ARG A 31 -17.264 -15.421 -1.667 1.00 24.13 C ATOM 461 CD ARG A 31 -15.993 -15.289 -2.493 1.00 34.43 C ATOM 462 NE ARG A 31 -15.838 -16.416 -3.415 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.771 -16.631 -4.178 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.734 -15.794 -4.148 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.739 -17.695 -4.968 1.00 53.34 N ATOM 0 H ARG A 31 -19.449 -16.273 0.618 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.818 -13.497 0.786 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.430 -13.325 -1.242 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.604 -14.245 0.000 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.238 -16.360 -1.114 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -18.124 -15.468 -2.335 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -16.018 -14.356 -3.056 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -15.129 -15.238 -1.830 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.605 -17.085 -3.476 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.754 -14.979 -3.535 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.920 -15.969 -4.738 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -15.529 -18.340 -4.987 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.925 -17.868 -5.557 1.00 53.34 H new ATOM 479 N ASN A 32 -20.162 -13.192 -1.505 1.00 2.23 N ATOM 480 CA ASN A 32 -21.129 -13.122 -2.604 1.00 31.43 C ATOM 481 C ASN A 32 -20.791 -11.960 -3.535 1.00 1.13 C ATOM 482 O ASN A 32 -20.440 -10.877 -3.072 1.00 32.34 O ATOM 483 CB ASN A 32 -22.547 -12.921 -2.041 1.00 44.45 C ATOM 484 CG ASN A 32 -22.789 -11.499 -1.552 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.385 -10.679 -2.255 1.00 21.30 O ATOM 486 ND2 ASN A 32 -22.284 -11.183 -0.369 1.00 21.21 N ATOM 0 H ASN A 32 -19.691 -12.311 -1.299 1.00 2.23 H new ATOM 0 HA ASN A 32 -21.084 -14.056 -3.164 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -23.278 -13.165 -2.812 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.709 -13.617 -1.217 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -22.382 -10.233 -0.010 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -21.798 -11.889 0.183 1.00 21.21 H new ATOM 493 N ASN A 33 -20.933 -12.192 -4.845 1.00 42.50 N ATOM 494 CA ASN A 33 -20.782 -11.154 -5.890 1.00 1.24 C ATOM 495 C ASN A 33 -19.511 -10.280 -5.728 1.00 14.24 C ATOM 496 O ASN A 33 -19.288 -9.355 -6.508 1.00 32.20 O ATOM 497 CB ASN A 33 -22.045 -10.267 -5.892 1.00 73.12 C ATOM 498 CG ASN A 33 -22.068 -9.224 -7.003 1.00 2.33 C ATOM 499 OD1 ASN A 33 -21.529 -9.435 -8.093 1.00 42.53 O ATOM 500 ND2 ASN A 33 -22.701 -8.091 -6.735 1.00 65.15 N ATOM 0 H ASN A 33 -21.158 -13.113 -5.221 1.00 42.50 H new ATOM 0 HA ASN A 33 -20.663 -11.669 -6.843 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.924 -10.904 -5.988 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -22.122 -9.760 -4.930 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -22.755 -7.357 -7.442 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -23.135 -7.953 -5.822 1.00 65.15 H new ATOM 507 N GLU A 34 -18.662 -10.595 -4.752 1.00 12.12 N ATOM 508 CA GLU A 34 -17.556 -9.709 -4.371 1.00 15.25 C ATOM 509 C GLU A 34 -16.197 -10.313 -4.716 1.00 55.43 C ATOM 510 O GLU A 34 -15.245 -9.594 -5.025 1.00 11.43 O ATOM 511 CB GLU A 34 -17.641 -9.416 -2.867 1.00 31.40 C ATOM 512 CG GLU A 34 -17.470 -10.652 -1.985 1.00 45.21 C ATOM 513 CD GLU A 34 -17.835 -10.391 -0.533 1.00 55.45 C ATOM 514 OE1 GLU A 34 -17.035 -9.747 0.180 1.00 70.25 O ATOM 515 OE2 GLU A 34 -18.932 -10.814 -0.109 1.00 52.32 O ATOM 0 H GLU A 34 -18.716 -11.456 -4.209 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.649 -8.782 -4.938 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.875 -8.686 -2.605 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.606 -8.957 -2.650 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -18.092 -11.459 -2.372 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.436 -10.992 -2.040 1.00 45.21 H new ATOM 522 N GLY A 35 -16.106 -11.636 -4.649 1.00 13.30 N ATOM 523 CA GLY A 35 -14.841 -12.322 -4.876 1.00 3.53 C ATOM 524 C GLY A 35 -13.929 -12.295 -3.655 1.00 21.20 C ATOM 525 O GLY A 35 -13.062 -13.164 -3.509 1.00 11.05 O ATOM 0 H GLY A 35 -16.891 -12.253 -4.440 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -15.039 -13.357 -5.154 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -14.327 -11.859 -5.718 1.00 3.53 H new ATOM 529 N GLN A 36 -14.140 -11.321 -2.765 1.00 72.42 N ATOM 530 CA GLN A 36 -13.375 -11.216 -1.519 1.00 74.31 C ATOM 531 C GLN A 36 -13.816 -12.293 -0.535 1.00 21.04 C ATOM 532 O GLN A 36 -14.759 -13.033 -0.807 1.00 51.11 O ATOM 533 CB GLN A 36 -13.540 -9.828 -0.886 1.00 41.20 C ATOM 534 CG GLN A 36 -12.940 -8.693 -1.710 1.00 14.33 C ATOM 535 CD GLN A 36 -12.967 -7.359 -0.978 1.00 24.11 C ATOM 536 OE1 GLN A 36 -13.850 -7.104 -0.158 1.00 61.54 O ATOM 537 NE2 GLN A 36 -11.996 -6.507 -1.258 1.00 51.11 N ATOM 0 H GLN A 36 -14.840 -10.589 -2.886 1.00 72.42 H new ATOM 0 HA GLN A 36 -12.321 -11.361 -1.758 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -14.602 -9.632 -0.737 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -13.075 -9.832 0.100 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -11.910 -8.941 -1.967 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -13.489 -8.600 -2.647 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -11.282 -6.754 -1.943 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -11.960 -5.602 -0.789 1.00 51.11 H new ATOM 546 N TYR A 37 -13.127 -12.401 0.597 1.00 44.03 N ATOM 547 CA TYR A 37 -13.431 -13.447 1.567 1.00 31.33 C ATOM 548 C TYR A 37 -13.785 -12.883 2.932 1.00 72.14 C ATOM 549 O TYR A 37 -13.088 -12.013 3.463 1.00 73.10 O ATOM 550 CB TYR A 37 -12.247 -14.415 1.694 1.00 65.43 C ATOM 551 CG TYR A 37 -12.221 -15.445 0.592 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.376 -16.132 0.270 1.00 60.30 C ATOM 553 CD2 TYR A 37 -11.064 -15.724 -0.122 1.00 24.31 C ATOM 554 CE1 TYR A 37 -13.387 -17.076 -0.739 1.00 72.34 C ATOM 555 CE2 TYR A 37 -11.063 -16.665 -1.134 1.00 24.44 C ATOM 556 CZ TYR A 37 -12.227 -17.338 -1.439 1.00 11.32 C ATOM 557 OH TYR A 37 -12.229 -18.280 -2.442 1.00 0.35 O ATOM 0 H TYR A 37 -12.361 -11.783 0.864 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.305 -13.983 1.197 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.316 -13.849 1.679 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.297 -14.921 2.658 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -14.285 -15.928 0.816 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.151 -15.198 0.117 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -14.297 -17.605 -0.978 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -10.156 -16.872 -1.683 1.00 24.44 H new ATOM 0 HH TYR A 37 -11.333 -18.342 -2.835 1.00 0.35 H new ATOM 567 N SER A 38 -14.875 -13.397 3.493 1.00 71.15 N ATOM 568 CA SER A 38 -15.250 -13.108 4.865 1.00 73.51 C ATOM 569 C SER A 38 -15.518 -14.419 5.605 1.00 12.10 C ATOM 570 O SER A 38 -15.434 -15.492 5.008 1.00 11.10 O ATOM 571 CB SER A 38 -16.482 -12.190 4.901 1.00 52.44 C ATOM 572 OG SER A 38 -16.230 -10.971 4.214 1.00 71.45 O ATOM 0 H SER A 38 -15.518 -14.023 3.008 1.00 71.15 H new ATOM 0 HA SER A 38 -14.433 -12.586 5.363 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.332 -12.699 4.446 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.753 -11.979 5.936 1.00 52.44 H new ATOM 0 HG SER A 38 -17.029 -10.404 4.249 1.00 71.45 H new ATOM 578 N VAL A 39 -15.814 -14.341 6.900 1.00 63.03 N ATOM 579 CA VAL A 39 -16.100 -15.538 7.692 1.00 5.30 C ATOM 580 C VAL A 39 -17.515 -15.483 8.268 1.00 14.12 C ATOM 581 O VAL A 39 -18.039 -14.405 8.560 1.00 3.12 O ATOM 582 CB VAL A 39 -15.065 -15.736 8.825 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.664 -15.897 8.242 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.110 -14.582 9.820 1.00 24.42 C ATOM 0 H VAL A 39 -15.862 -13.467 7.423 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.028 -16.395 7.022 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.322 -16.647 9.365 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -12.947 -16.035 9.051 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -13.641 -16.766 7.584 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.402 -15.005 7.673 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.372 -14.749 10.604 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -14.887 -13.648 9.304 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.104 -14.523 10.264 1.00 24.42 H new ATOM 594 N TRP A 40 -18.119 -16.654 8.433 1.00 31.10 N ATOM 595 CA TRP A 40 -19.529 -16.771 8.792 1.00 74.31 C ATOM 596 C TRP A 40 -19.747 -18.036 9.620 1.00 25.31 C ATOM 597 O TRP A 40 -19.177 -19.083 9.319 1.00 1.51 O ATOM 598 CB TRP A 40 -20.345 -16.818 7.498 1.00 25.04 C ATOM 599 CG TRP A 40 -21.838 -16.766 7.659 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.708 -17.818 7.604 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.640 -15.594 7.855 1.00 63.34 C ATOM 602 NE1 TRP A 40 -23.998 -17.370 7.752 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.981 -16.012 7.912 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.352 -14.233 7.990 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.034 -15.121 8.094 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.398 -13.346 8.173 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.726 -13.794 8.222 1.00 71.21 C ATOM 0 H TRP A 40 -17.645 -17.550 8.322 1.00 31.10 H new ATOM 0 HA TRP A 40 -19.846 -15.919 9.393 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.038 -15.983 6.868 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.089 -17.732 6.963 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.423 -18.850 7.465 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -24.833 -17.955 7.744 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.332 -13.880 7.952 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.057 -15.464 8.133 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.188 -12.292 8.280 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.521 -13.077 8.364 1.00 71.21 H new ATOM 618 N MET A 41 -20.554 -17.930 10.668 1.00 15.53 N ATOM 619 CA MET A 41 -20.804 -19.055 11.569 1.00 1.22 C ATOM 620 C MET A 41 -21.481 -20.208 10.827 1.00 72.33 C ATOM 621 O MET A 41 -22.530 -20.019 10.206 1.00 71.32 O ATOM 622 CB MET A 41 -21.675 -18.604 12.750 1.00 42.31 C ATOM 623 CG MET A 41 -21.875 -19.672 13.815 1.00 31.15 C ATOM 624 SD MET A 41 -22.909 -19.100 15.179 1.00 32.11 S ATOM 625 CE MET A 41 -22.801 -20.495 16.296 1.00 73.30 C ATOM 0 H MET A 41 -21.050 -17.074 10.918 1.00 15.53 H new ATOM 0 HA MET A 41 -19.845 -19.408 11.948 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.219 -17.727 13.210 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.650 -18.295 12.372 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.331 -20.552 13.362 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.904 -19.980 14.203 1.00 31.15 H new ATOM 0 HE1 MET A 41 -23.391 -20.292 17.190 1.00 73.30 H new ATOM 0 HE2 MET A 41 -23.186 -21.387 15.802 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.760 -20.656 16.577 1.00 73.30 H new ATOM 635 N ASP A 42 -20.883 -21.396 10.896 1.00 51.30 N ATOM 636 CA ASP A 42 -21.442 -22.578 10.236 1.00 11.42 C ATOM 637 C ASP A 42 -22.796 -22.922 10.852 1.00 34.45 C ATOM 638 O ASP A 42 -23.005 -22.737 12.053 1.00 34.15 O ATOM 639 CB ASP A 42 -20.482 -23.775 10.338 1.00 70.44 C ATOM 640 CG ASP A 42 -21.036 -25.032 9.669 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.402 -24.971 8.472 1.00 62.33 O ATOM 642 OD2 ASP A 42 -21.118 -26.085 10.333 1.00 14.52 O ATOM 0 H ASP A 42 -20.013 -21.567 11.401 1.00 51.30 H new ATOM 0 HA ASP A 42 -21.579 -22.352 9.178 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -19.530 -23.512 9.877 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.280 -23.986 11.388 1.00 70.44 H new ATOM 647 N GLY A 43 -23.713 -23.396 10.021 1.00 43.50 N ATOM 648 CA GLY A 43 -25.072 -23.665 10.466 1.00 3.14 C ATOM 649 C GLY A 43 -25.994 -22.504 10.142 1.00 31.24 C ATOM 650 O GLY A 43 -27.169 -22.694 9.813 1.00 3.04 O ATOM 0 H GLY A 43 -23.541 -23.602 9.037 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.442 -24.572 9.987 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.076 -23.848 11.541 1.00 3.14 H new ATOM 654 N ARG A 44 -25.443 -21.293 10.217 1.00 4.12 N ATOM 655 CA ARG A 44 -26.185 -20.081 9.887 1.00 32.44 C ATOM 656 C ARG A 44 -26.434 -20.051 8.380 1.00 64.22 C ATOM 657 O ARG A 44 -25.571 -19.641 7.603 1.00 52.23 O ATOM 658 CB ARG A 44 -25.400 -18.835 10.351 1.00 0.23 C ATOM 659 CG ARG A 44 -26.245 -17.783 11.069 1.00 25.34 C ATOM 660 CD ARG A 44 -25.386 -16.630 11.582 1.00 30.41 C ATOM 661 NE ARG A 44 -26.102 -15.791 12.545 1.00 65.32 N ATOM 662 CZ ARG A 44 -25.571 -15.331 13.679 1.00 41.11 C ATOM 663 NH1 ARG A 44 -24.296 -15.568 13.971 1.00 33.33 N ATOM 664 NH2 ARG A 44 -26.315 -14.628 14.521 1.00 23.54 N ATOM 0 H ARG A 44 -24.479 -21.127 10.506 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.145 -20.076 10.404 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -24.598 -19.154 11.016 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -24.930 -18.374 9.483 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -27.004 -17.398 10.388 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -26.771 -18.246 11.904 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -24.486 -17.030 12.050 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.062 -16.018 10.740 1.00 30.41 H new ATOM 0 HE ARG A 44 -27.069 -15.542 12.335 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -23.716 -16.105 13.326 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -23.897 -15.213 14.840 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -27.293 -14.439 14.302 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -25.910 -14.276 15.388 1.00 23.54 H new ATOM 678 N SER A 45 -27.606 -20.525 7.976 1.00 20.53 N ATOM 679 CA SER A 45 -27.931 -20.713 6.567 1.00 5.15 C ATOM 680 C SER A 45 -27.893 -19.400 5.794 1.00 72.32 C ATOM 681 O SER A 45 -28.537 -18.418 6.168 1.00 4.10 O ATOM 682 CB SER A 45 -29.307 -21.374 6.445 1.00 43.33 C ATOM 683 OG SER A 45 -29.390 -22.510 7.301 1.00 24.12 O ATOM 0 H SER A 45 -28.357 -20.789 8.614 1.00 20.53 H new ATOM 0 HA SER A 45 -27.175 -21.362 6.126 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.086 -20.657 6.705 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.483 -21.675 5.412 1.00 43.33 H new ATOM 0 HG SER A 45 -30.275 -22.921 7.214 1.00 24.12 H new ATOM 689 N LEU A 46 -27.115 -19.406 4.719 1.00 30.11 N ATOM 690 CA LEU A 46 -26.957 -18.254 3.850 1.00 41.30 C ATOM 691 C LEU A 46 -28.071 -18.202 2.803 1.00 52.25 C ATOM 692 O LEU A 46 -28.570 -19.241 2.365 1.00 65.25 O ATOM 693 CB LEU A 46 -25.594 -18.328 3.152 1.00 31.30 C ATOM 694 CG LEU A 46 -24.376 -18.010 4.031 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.082 -18.300 3.280 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.402 -16.554 4.482 1.00 11.43 C ATOM 0 H LEU A 46 -26.573 -20.219 4.426 1.00 30.11 H new ATOM 0 HA LEU A 46 -27.015 -17.350 4.456 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.471 -19.330 2.742 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.600 -17.637 2.309 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.420 -18.649 4.913 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.230 -18.068 3.920 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.051 -19.353 3.002 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.038 -17.686 2.381 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.530 -16.350 5.104 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.385 -15.902 3.609 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.309 -16.367 5.057 1.00 11.43 H new ATOM 708 N PRO A 47 -28.473 -16.987 2.388 1.00 40.22 N ATOM 709 CA PRO A 47 -29.472 -16.804 1.337 1.00 35.22 C ATOM 710 C PRO A 47 -28.876 -16.992 -0.062 1.00 3.22 C ATOM 711 O PRO A 47 -27.658 -16.884 -0.252 1.00 43.43 O ATOM 712 CB PRO A 47 -29.943 -15.362 1.546 1.00 55.23 C ATOM 713 CG PRO A 47 -28.783 -14.658 2.172 1.00 33.22 C ATOM 714 CD PRO A 47 -27.987 -15.699 2.924 1.00 72.34 C ATOM 0 HA PRO A 47 -30.278 -17.535 1.398 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -30.222 -14.898 0.600 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.821 -15.324 2.191 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -28.168 -14.177 1.411 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -29.126 -13.874 2.847 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.917 -15.578 2.758 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -28.153 -15.627 3.999 1.00 72.34 H new ATOM 722 N ALA A 48 -29.745 -17.263 -1.036 1.00 24.10 N ATOM 723 CA ALA A 48 -29.323 -17.507 -2.413 1.00 45.31 C ATOM 724 C ALA A 48 -28.458 -16.358 -2.926 1.00 10.30 C ATOM 725 O ALA A 48 -28.854 -15.187 -2.867 1.00 50.42 O ATOM 726 CB ALA A 48 -30.536 -17.712 -3.313 1.00 71.43 C ATOM 0 H ALA A 48 -30.753 -17.319 -0.893 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.723 -18.417 -2.432 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.204 -17.893 -4.335 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.110 -18.569 -2.961 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.163 -16.821 -3.287 1.00 71.43 H new ATOM 732 N GLY A 49 -27.281 -16.707 -3.427 1.00 61.20 N ATOM 733 CA GLY A 49 -26.314 -15.713 -3.852 1.00 60.31 C ATOM 734 C GLY A 49 -25.058 -15.764 -3.007 1.00 71.01 C ATOM 735 O GLY A 49 -23.952 -15.549 -3.507 1.00 13.20 O ATOM 0 H GLY A 49 -26.976 -17.673 -3.548 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.057 -15.878 -4.898 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.758 -14.720 -3.786 1.00 60.31 H new ATOM 739 N TRP A 50 -25.224 -16.061 -1.719 1.00 52.24 N ATOM 740 CA TRP A 50 -24.088 -16.192 -0.810 1.00 31.12 C ATOM 741 C TRP A 50 -23.495 -17.591 -0.916 1.00 32.34 C ATOM 742 O TRP A 50 -24.226 -18.584 -0.939 1.00 34.24 O ATOM 743 CB TRP A 50 -24.512 -15.901 0.634 1.00 51.44 C ATOM 744 CG TRP A 50 -24.827 -14.455 0.886 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.898 -13.749 0.419 1.00 43.21 C ATOM 746 CD2 TRP A 50 -24.057 -13.542 1.672 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.840 -12.454 0.868 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.719 -12.301 1.642 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.869 -13.655 2.403 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -24.233 -11.181 2.312 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -22.388 -12.543 3.067 1.00 43.03 C ATOM 752 CH2 TRP A 50 -23.070 -11.320 3.020 1.00 53.43 C ATOM 0 H TRP A 50 -26.133 -16.215 -1.283 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.329 -15.463 -1.095 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -25.388 -16.503 0.875 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.715 -16.214 1.308 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.677 -14.151 -0.212 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.521 -11.723 0.660 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -22.338 -14.594 2.447 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -24.755 -10.236 2.274 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -21.471 -12.618 3.632 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -22.670 -10.470 3.553 1.00 53.43 H new ATOM 763 N GLU A 51 -22.171 -17.663 -0.989 1.00 31.52 N ATOM 764 CA GLU A 51 -21.469 -18.929 -1.171 1.00 65.54 C ATOM 765 C GLU A 51 -20.540 -19.198 0.011 1.00 44.41 C ATOM 766 O GLU A 51 -19.980 -18.256 0.607 1.00 23.22 O ATOM 767 CB GLU A 51 -20.671 -18.910 -2.486 1.00 21.21 C ATOM 768 CG GLU A 51 -19.487 -17.955 -2.453 1.00 31.04 C ATOM 769 CD GLU A 51 -18.896 -17.674 -3.824 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.389 -16.755 -4.515 1.00 2.31 O ATOM 771 OE2 GLU A 51 -17.920 -18.351 -4.213 1.00 74.23 O ATOM 0 H GLU A 51 -21.557 -16.851 -0.924 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.205 -19.731 -1.221 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.312 -19.917 -2.701 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.335 -18.627 -3.303 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.802 -17.014 -2.002 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.712 -18.372 -1.811 1.00 31.04 H new ATOM 778 N THR A 52 -20.396 -20.484 0.330 1.00 32.54 N ATOM 779 CA THR A 52 -19.544 -20.952 1.416 1.00 63.35 C ATOM 780 C THR A 52 -18.269 -21.574 0.852 1.00 21.15 C ATOM 781 O THR A 52 -18.253 -22.034 -0.289 1.00 10.23 O ATOM 782 CB THR A 52 -20.277 -21.994 2.294 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.803 -23.048 1.473 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.410 -21.357 3.087 1.00 41.04 C ATOM 0 H THR A 52 -20.874 -21.236 -0.166 1.00 32.54 H new ATOM 0 HA THR A 52 -19.291 -20.092 2.036 1.00 63.35 H new ATOM 0 HB THR A 52 -19.552 -22.401 2.998 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.264 -23.703 2.037 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.903 -22.118 3.692 1.00 41.04 H new ATOM 0 HG22 THR A 52 -21.007 -20.580 3.737 1.00 41.04 H new ATOM 0 HG23 THR A 52 -22.132 -20.916 2.400 1.00 41.04 H new ATOM 792 N VAL A 53 -17.217 -21.604 1.668 1.00 23.41 N ATOM 793 CA VAL A 53 -15.887 -22.030 1.226 1.00 22.34 C ATOM 794 C VAL A 53 -14.975 -22.325 2.417 1.00 44.25 C ATOM 795 O VAL A 53 -15.191 -21.827 3.536 1.00 74.21 O ATOM 796 CB VAL A 53 -15.191 -20.971 0.309 1.00 51.30 C ATOM 797 CG1 VAL A 53 -15.471 -21.241 -1.167 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.623 -19.556 0.671 1.00 31.43 C ATOM 0 H VAL A 53 -17.260 -21.335 2.651 1.00 23.41 H new ATOM 0 HA VAL A 53 -16.044 -22.939 0.646 1.00 22.34 H new ATOM 0 HB VAL A 53 -14.118 -21.059 0.477 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.973 -20.487 -1.776 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -15.095 -22.229 -1.434 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -16.545 -21.201 -1.347 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -15.122 -18.844 0.016 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.702 -19.463 0.550 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.355 -19.347 1.707 1.00 31.43 H new ATOM 808 N GLY A 54 -13.949 -23.136 2.151 1.00 3.04 N ATOM 809 CA GLY A 54 -12.975 -23.497 3.164 1.00 22.23 C ATOM 810 C GLY A 54 -13.409 -24.701 3.965 1.00 33.01 C ATOM 811 O GLY A 54 -14.413 -25.334 3.638 1.00 72.20 O ATOM 0 H GLY A 54 -13.777 -23.553 1.236 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -12.017 -23.705 2.687 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.820 -22.652 3.835 1.00 22.23 H new ATOM 815 N GLU A 55 -12.635 -25.024 4.992 1.00 4.43 N ATOM 816 CA GLU A 55 -12.983 -26.063 5.947 1.00 31.03 C ATOM 817 C GLU A 55 -13.432 -25.401 7.255 1.00 24.14 C ATOM 818 O GLU A 55 -12.911 -24.345 7.622 1.00 23.13 O ATOM 819 CB GLU A 55 -11.780 -26.998 6.178 1.00 24.22 C ATOM 820 CG GLU A 55 -11.924 -28.370 5.521 1.00 31.31 C ATOM 821 CD GLU A 55 -11.654 -28.372 4.020 1.00 15.13 C ATOM 822 OE1 GLU A 55 -12.472 -27.821 3.254 1.00 72.41 O ATOM 823 OE2 GLU A 55 -10.637 -28.967 3.598 1.00 54.04 O ATOM 0 H GLU A 55 -11.743 -24.569 5.186 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.801 -26.670 5.558 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -10.880 -26.516 5.796 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -11.639 -27.133 7.250 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.238 -29.066 6.004 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -12.933 -28.742 5.698 1.00 31.31 H new ATOM 830 N PRO A 56 -14.419 -25.986 7.966 1.00 15.13 N ATOM 831 CA PRO A 56 -14.981 -25.366 9.169 1.00 1.52 C ATOM 832 C PRO A 56 -13.953 -25.245 10.296 1.00 72.40 C ATOM 833 O PRO A 56 -13.158 -26.157 10.534 1.00 53.12 O ATOM 834 CB PRO A 56 -16.141 -26.298 9.558 1.00 31.21 C ATOM 835 CG PRO A 56 -15.814 -27.608 8.919 1.00 3.01 C ATOM 836 CD PRO A 56 -15.060 -27.279 7.658 1.00 64.45 C ATOM 0 HA PRO A 56 -15.306 -24.341 8.987 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.223 -26.396 10.640 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.095 -25.911 9.200 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.211 -28.226 9.584 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -16.721 -28.170 8.696 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -14.323 -28.046 7.420 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.728 -27.201 6.800 1.00 64.45 H new ATOM 844 N ALA A 57 -13.995 -24.114 10.997 1.00 33.55 N ATOM 845 CA ALA A 57 -13.013 -23.788 12.030 1.00 55.44 C ATOM 846 C ALA A 57 -13.454 -22.535 12.781 1.00 31.23 C ATOM 847 O ALA A 57 -14.071 -21.654 12.191 1.00 52.10 O ATOM 848 CB ALA A 57 -11.631 -23.586 11.411 1.00 52.45 C ATOM 0 H ALA A 57 -14.710 -23.398 10.866 1.00 33.55 H new ATOM 0 HA ALA A 57 -12.949 -24.618 12.734 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -10.913 -23.344 12.195 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.322 -24.501 10.905 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.671 -22.769 10.691 1.00 52.45 H new ATOM 854 N THR A 58 -13.143 -22.452 14.074 1.00 61.34 N ATOM 855 CA THR A 58 -13.596 -21.332 14.904 1.00 41.54 C ATOM 856 C THR A 58 -13.077 -19.993 14.362 1.00 53.23 C ATOM 857 O THR A 58 -12.182 -19.968 13.515 1.00 72.34 O ATOM 858 CB THR A 58 -13.152 -21.502 16.375 1.00 32.00 C ATOM 859 OG1 THR A 58 -13.784 -20.510 17.194 1.00 12.31 O ATOM 860 CG2 THR A 58 -11.637 -21.387 16.510 1.00 4.31 C ATOM 0 H THR A 58 -12.581 -23.144 14.570 1.00 61.34 H new ATOM 0 HA THR A 58 -14.685 -21.330 14.866 1.00 41.54 H new ATOM 0 HB THR A 58 -13.452 -22.496 16.705 1.00 32.00 H new ATOM 0 HG1 THR A 58 -13.500 -20.625 18.125 1.00 12.31 H new ATOM 0 HG21 THR A 58 -11.354 -21.511 17.555 1.00 4.31 H new ATOM 0 HG22 THR A 58 -11.158 -22.162 15.911 1.00 4.31 H new ATOM 0 HG23 THR A 58 -11.314 -20.406 16.160 1.00 4.31 H new ATOM 868 N LYS A 59 -13.621 -18.892 14.891 1.00 20.01 N ATOM 869 CA LYS A 59 -13.324 -17.538 14.406 1.00 44.32 C ATOM 870 C LYS A 59 -11.825 -17.334 14.161 1.00 75.31 C ATOM 871 O LYS A 59 -11.426 -16.911 13.076 1.00 55.41 O ATOM 872 CB LYS A 59 -13.849 -16.499 15.415 1.00 22.43 C ATOM 873 CG LYS A 59 -13.435 -15.053 15.125 1.00 75.31 C ATOM 874 CD LYS A 59 -14.057 -14.495 13.840 1.00 22.03 C ATOM 875 CE LYS A 59 -13.635 -13.041 13.609 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.284 -12.434 12.413 1.00 44.44 N ATOM 0 H LYS A 59 -14.281 -18.914 15.669 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.829 -17.405 13.449 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.937 -16.553 15.437 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.497 -16.770 16.410 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -13.726 -14.423 15.965 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.349 -15.001 15.048 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -13.751 -15.105 12.990 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.144 -14.556 13.902 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.884 -12.451 14.491 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -12.552 -12.996 13.491 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.099 -11.411 12.400 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -13.897 -12.867 11.550 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -15.310 -12.600 12.453 1.00 44.44 H new ATOM 890 N GLN A 60 -11.005 -17.658 15.162 1.00 12.52 N ATOM 891 CA GLN A 60 -9.553 -17.467 15.070 1.00 60.11 C ATOM 892 C GLN A 60 -8.968 -18.190 13.853 1.00 73.42 C ATOM 893 O GLN A 60 -8.208 -17.611 13.080 1.00 12.21 O ATOM 894 CB GLN A 60 -8.866 -17.960 16.353 1.00 71.20 C ATOM 895 CG GLN A 60 -7.347 -17.780 16.354 1.00 21.32 C ATOM 896 CD GLN A 60 -6.685 -18.227 17.653 1.00 4.32 C ATOM 897 OE1 GLN A 60 -7.383 -18.080 18.770 1.00 72.30 O flip ATOM 898 NE2 GLN A 60 -5.544 -18.690 17.650 1.00 42.31 N flip ATOM 0 H GLN A 60 -11.320 -18.054 16.047 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.367 -16.400 14.951 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.285 -17.426 17.206 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -9.097 -19.016 16.494 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -6.921 -18.345 15.525 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.113 -16.730 16.178 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -5.036 -18.789 16.771 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -5.107 -18.975 18.526 1.00 42.31 H new ATOM 907 N GLN A 61 -9.348 -19.450 13.681 1.00 11.51 N ATOM 908 CA GLN A 61 -8.804 -20.280 12.607 1.00 25.23 C ATOM 909 C GLN A 61 -9.397 -19.886 11.249 1.00 25.12 C ATOM 910 O GLN A 61 -8.705 -19.907 10.228 1.00 72.45 O ATOM 911 CB GLN A 61 -9.057 -21.768 12.915 1.00 32.13 C ATOM 912 CG GLN A 61 -8.193 -22.316 14.052 1.00 4.10 C ATOM 913 CD GLN A 61 -8.534 -23.755 14.432 1.00 71.32 C ATOM 914 OE1 GLN A 61 -9.335 -23.924 15.478 1.00 3.32 O flip ATOM 915 NE2 GLN A 61 -8.046 -24.705 13.823 1.00 15.31 N flip ATOM 0 H GLN A 61 -10.032 -19.923 14.272 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.728 -20.115 12.550 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.108 -21.903 13.171 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -8.871 -22.353 12.014 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -7.144 -22.264 13.759 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.311 -21.679 14.928 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -7.435 -24.539 13.024 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -8.253 -25.660 14.117 1.00 15.31 H new ATOM 924 N CYS A 62 -10.669 -19.499 11.255 1.00 12.43 N ATOM 925 CA CYS A 62 -11.377 -19.112 10.036 1.00 63.15 C ATOM 926 C CYS A 62 -10.763 -17.834 9.458 1.00 45.14 C ATOM 927 O CYS A 62 -10.503 -17.753 8.255 1.00 24.33 O ATOM 928 CB CYS A 62 -12.867 -18.913 10.341 1.00 43.44 C ATOM 929 SG CYS A 62 -13.938 -18.980 8.887 1.00 5.43 S ATOM 0 H CYS A 62 -11.237 -19.444 12.100 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.280 -19.904 9.294 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.186 -19.678 11.049 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.000 -17.949 10.832 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.324 -20.205 8.688 1.00 5.43 H new ATOM 935 N LEU A 63 -10.516 -16.839 10.320 1.00 32.10 N ATOM 936 CA LEU A 63 -9.876 -15.603 9.875 1.00 54.21 C ATOM 937 C LEU A 63 -8.429 -15.882 9.480 1.00 45.12 C ATOM 938 O LEU A 63 -7.976 -15.439 8.429 1.00 0.30 O ATOM 939 CB LEU A 63 -9.981 -14.474 10.934 1.00 51.43 C ATOM 940 CG LEU A 63 -9.339 -14.732 12.318 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.846 -14.398 12.322 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.065 -13.941 13.409 1.00 43.32 C ATOM 0 H LEU A 63 -10.747 -16.867 11.313 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.410 -15.240 8.997 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.527 -13.576 10.515 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.037 -14.255 11.089 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.441 -15.796 12.529 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.432 -14.593 13.311 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.333 -15.017 11.586 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.708 -13.346 12.071 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.597 -14.138 14.374 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.005 -12.876 13.187 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.111 -14.246 13.445 1.00 43.32 H new ATOM 954 N GLN A 64 -7.719 -16.659 10.300 1.00 23.35 N ATOM 955 CA GLN A 64 -6.326 -16.999 10.018 1.00 61.05 C ATOM 956 C GLN A 64 -6.217 -17.626 8.632 1.00 42.03 C ATOM 957 O GLN A 64 -5.277 -17.362 7.883 1.00 43.03 O ATOM 958 CB GLN A 64 -5.776 -17.969 11.077 1.00 61.12 C ATOM 959 CG GLN A 64 -4.287 -18.272 10.924 1.00 33.54 C ATOM 960 CD GLN A 64 -3.781 -19.293 11.930 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.365 -18.948 13.036 1.00 25.14 O ATOM 962 NE2 GLN A 64 -3.802 -20.562 11.545 1.00 60.21 N ATOM 0 H GLN A 64 -8.086 -17.063 11.162 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.734 -16.084 10.049 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -5.951 -17.548 12.067 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.334 -18.904 11.024 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.099 -18.640 9.915 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.721 -17.348 11.037 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.154 -20.809 10.620 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -3.466 -21.291 12.174 1.00 60.21 H new ATOM 971 N ARG A 65 -7.214 -18.436 8.292 1.00 40.34 N ATOM 972 CA ARG A 65 -7.250 -19.120 7.008 1.00 13.52 C ATOM 973 C ARG A 65 -7.188 -18.122 5.849 1.00 14.24 C ATOM 974 O ARG A 65 -6.342 -18.240 4.966 1.00 44.41 O ATOM 975 CB ARG A 65 -8.527 -19.961 6.894 1.00 2.22 C ATOM 976 CG ARG A 65 -8.692 -20.642 5.543 1.00 23.32 C ATOM 977 CD ARG A 65 -10.094 -21.208 5.358 1.00 54.45 C ATOM 978 NE ARG A 65 -10.282 -21.736 4.006 1.00 65.22 N ATOM 979 CZ ARG A 65 -10.648 -20.997 2.951 1.00 14.34 C ATOM 980 NH1 ARG A 65 -10.893 -19.698 3.096 1.00 74.43 N ATOM 981 NH2 ARG A 65 -10.759 -21.555 1.751 1.00 73.25 N ATOM 0 H ARG A 65 -8.013 -18.635 8.894 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.378 -19.771 6.950 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.522 -20.721 7.676 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.390 -19.321 7.076 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.482 -19.926 4.748 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.961 -21.445 5.450 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.268 -22.000 6.087 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.831 -20.429 5.552 1.00 54.45 H new ATOM 0 HE ARG A 65 -10.124 -22.733 3.858 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -10.802 -19.261 4.013 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -11.172 -19.138 2.290 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -10.565 -22.549 1.631 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -11.038 -20.989 0.949 1.00 73.25 H new ATOM 995 N ILE A 66 -8.087 -17.143 5.862 1.00 5.32 N ATOM 996 CA ILE A 66 -8.200 -16.189 4.758 1.00 74.32 C ATOM 997 C ILE A 66 -7.055 -15.177 4.760 1.00 34.13 C ATOM 998 O ILE A 66 -6.600 -14.740 3.697 1.00 70.50 O ATOM 999 CB ILE A 66 -9.559 -15.440 4.774 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.848 -14.853 6.166 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.681 -16.374 4.337 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.074 -13.964 6.217 1.00 42.21 C ATOM 0 H ILE A 66 -8.748 -16.987 6.623 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.141 -16.778 3.843 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.503 -14.611 4.068 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.975 -15.671 6.875 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.981 -14.279 6.494 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.629 -15.836 4.353 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.484 -16.732 3.327 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.734 -17.223 5.019 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.210 -13.590 7.232 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.943 -13.124 5.535 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.952 -14.538 5.921 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.589 -14.811 5.948 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.498 -13.854 6.073 1.00 71.01 C ATOM 1016 C GLU A 67 -4.219 -14.421 5.460 1.00 51.43 C ATOM 1017 O GLU A 67 -3.515 -13.728 4.728 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.270 -13.482 7.541 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.493 -12.880 8.227 1.00 14.42 C ATOM 1020 CD GLU A 67 -7.018 -11.627 7.547 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -6.203 -10.768 7.158 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -8.254 -11.473 7.439 1.00 43.23 O ATOM 0 H GLU A 67 -6.949 -15.162 6.836 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.771 -12.949 5.530 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -4.962 -14.374 8.087 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.446 -12.771 7.601 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.287 -13.627 8.257 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.240 -12.643 9.260 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.948 -15.697 5.729 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.756 -16.365 5.198 1.00 35.25 C ATOM 1031 C GLN A 68 -2.918 -16.678 3.705 1.00 3.20 C ATOM 1032 O GLN A 68 -2.061 -17.323 3.099 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.470 -17.656 5.984 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.259 -17.437 7.480 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.101 -16.503 7.793 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.111 -16.445 7.058 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -1.222 -15.756 8.878 1.00 13.54 N ATOM 0 H GLN A 68 -4.537 -16.291 6.312 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.910 -15.687 5.313 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.300 -18.348 5.842 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.583 -18.134 5.568 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -3.173 -17.030 7.913 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.080 -18.399 7.960 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -2.056 -15.833 9.460 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -0.481 -15.103 9.133 1.00 13.54 H new ATOM 1046 N LEU A 69 -4.024 -16.225 3.123 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.284 -16.392 1.693 1.00 22.31 C ATOM 1048 C LEU A 69 -4.032 -15.087 0.943 1.00 33.43 C ATOM 1049 O LEU A 69 -3.133 -15.003 0.109 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.720 -16.879 1.448 1.00 23.42 C ATOM 1051 CG LEU A 69 -6.027 -18.310 1.927 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.494 -18.663 1.685 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -5.111 -19.320 1.237 1.00 42.22 C ATOM 0 H LEU A 69 -4.764 -15.734 3.625 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.597 -17.149 1.314 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.407 -16.194 1.944 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.927 -16.820 0.380 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.839 -18.353 3.000 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.686 -19.678 2.032 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -8.131 -17.967 2.231 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.713 -18.596 0.619 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -5.345 -20.324 1.590 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.262 -19.270 0.159 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -4.072 -19.087 1.469 1.00 42.22 H new ATOM 1065 N TRP A 70 -4.846 -14.074 1.249 1.00 4.00 N ATOM 1066 CA TRP A 70 -4.764 -12.770 0.581 1.00 33.32 C ATOM 1067 C TRP A 70 -3.722 -11.872 1.250 1.00 14.11 C ATOM 1068 O TRP A 70 -2.838 -11.324 0.590 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.137 -12.076 0.595 1.00 44.12 C ATOM 1070 CG TRP A 70 -7.168 -12.751 -0.267 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -7.549 -14.062 -0.224 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.964 -12.137 -1.292 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -8.518 -14.303 -1.169 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -8.793 -13.138 -1.833 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -8.052 -10.838 -1.806 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -9.697 -12.880 -2.860 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -8.951 -10.586 -2.826 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -9.762 -11.602 -3.343 1.00 22.44 C ATOM 0 H TRP A 70 -5.575 -14.132 1.960 1.00 4.00 H new ATOM 0 HA TRP A 70 -4.458 -12.941 -0.451 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -6.504 -12.038 1.621 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -6.016 -11.046 0.261 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -7.148 -14.801 0.453 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -8.961 -15.205 -1.347 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -7.430 -10.048 -1.413 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -10.325 -13.662 -3.261 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -9.028 -9.588 -3.231 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -10.454 -11.372 -4.140 1.00 22.44 H new ATOM 1089 N THR A 71 -3.846 -11.732 2.565 1.00 54.12 N ATOM 1090 CA THR A 71 -2.964 -10.883 3.359 1.00 14.01 C ATOM 1091 C THR A 71 -1.576 -11.523 3.515 1.00 15.51 C ATOM 1092 O THR A 71 -0.633 -10.876 3.982 1.00 20.13 O ATOM 1093 CB THR A 71 -3.588 -10.620 4.752 1.00 13.44 C ATOM 1094 OG1 THR A 71 -4.962 -10.231 4.604 1.00 21.02 O ATOM 1095 CG2 THR A 71 -2.839 -9.529 5.509 1.00 55.35 C ATOM 0 H THR A 71 -4.564 -12.206 3.113 1.00 54.12 H new ATOM 0 HA THR A 71 -2.845 -9.934 2.836 1.00 14.01 H new ATOM 0 HB THR A 71 -3.517 -11.545 5.325 1.00 13.44 H new ATOM 0 HG1 THR A 71 -5.444 -10.407 5.439 1.00 21.02 H new ATOM 0 HG21 THR A 71 -3.307 -9.374 6.481 1.00 55.35 H new ATOM 0 HG22 THR A 71 -1.801 -9.831 5.650 1.00 55.35 H new ATOM 0 HG23 THR A 71 -2.873 -8.601 4.938 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.482 -12.803 3.125 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.283 -13.631 3.326 1.00 73.31 C ATOM 1105 C ASP A 72 1.009 -12.864 3.027 1.00 64.32 C ATOM 1106 O ASP A 72 2.028 -13.066 3.692 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.333 -14.886 2.440 1.00 14.44 C ATOM 1108 CG ASP A 72 0.113 -14.632 1.004 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -0.519 -13.810 0.314 1.00 35.04 O ATOM 1110 OD2 ASP A 72 1.110 -15.251 0.564 1.00 33.45 O ATOM 0 H ASP A 72 -2.242 -13.297 2.657 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.278 -13.917 4.378 1.00 73.31 H new ATOM 0 HB2 ASP A 72 0.301 -15.657 2.879 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.351 -15.276 2.433 1.00 14.44 H new