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 Set 1.1: A 61 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.094) USER MOD Set 1.2: A 64 GLN : amide:sc= 0 X(o=-0.11,f=-0.49) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.0697 F(o=-2.7!,f=-0.07) USER MOD Single : A 33 ASN : amide:sc= -0.761 X(o=-0.76,f=-0.29) USER MOD Single : A 36 GLN : amide:sc= -0.787 K(o=-0.79,f=-2.5) USER MOD Single : A 37 TYR OH : rot 180:sc= -1.5! USER MOD Single : A 38 SER OG : rot -12:sc= 0.777 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 31:sc= 0.0184 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -169:sc= -0.013 (180deg=-0.135) USER MOD Single : A 60 GLN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 62 CYS SG : rot 90:sc= -3.93! USER MOD Single : A 68 GLN : amide:sc= -0.462 K(o=-0.46,f=-4.2!) USER MOD Single : A 71 THR OG1 : rot 150:sc= 0.201 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -16.965 -22.975 15.427 1.00 21.21 N ATOM 364 CA LEU A 26 -16.624 -23.130 14.011 1.00 15.43 C ATOM 365 C LEU A 26 -17.229 -22.027 13.149 1.00 11.11 C ATOM 366 O LEU A 26 -18.345 -21.553 13.388 1.00 33.23 O ATOM 367 CB LEU A 26 -17.066 -24.499 13.455 1.00 3.44 C ATOM 368 CG LEU A 26 -16.265 -25.722 13.935 1.00 42.43 C ATOM 369 CD1 LEU A 26 -14.766 -25.481 13.817 1.00 63.11 C ATOM 370 CD2 LEU A 26 -16.644 -26.114 15.358 1.00 21.13 C ATOM 0 HA LEU A 26 -15.537 -23.061 13.962 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.113 -24.652 13.716 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.011 -24.460 12.367 1.00 3.44 H new ATOM 0 HG LEU A 26 -16.523 -26.556 13.282 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -14.227 -26.363 14.164 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -14.510 -25.285 12.776 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -14.486 -24.622 14.427 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.059 -26.981 15.665 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -16.439 -25.282 16.031 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -17.705 -26.360 15.397 1.00 21.13 H new ATOM 382 N TYR A 27 -16.467 -21.647 12.136 1.00 5.01 N ATOM 383 CA TYR A 27 -16.865 -20.666 11.143 1.00 1.23 C ATOM 384 C TYR A 27 -16.458 -21.169 9.761 1.00 21.45 C ATOM 385 O TYR A 27 -15.473 -21.913 9.626 1.00 35.30 O ATOM 386 CB TYR A 27 -16.199 -19.302 11.425 1.00 52.12 C ATOM 387 CG TYR A 27 -16.929 -18.433 12.440 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.056 -18.816 13.775 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.494 -17.220 12.056 1.00 22.21 C ATOM 390 CE1 TYR A 27 -17.725 -18.019 14.688 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.159 -16.422 12.963 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.273 -16.824 14.274 1.00 13.21 C ATOM 393 OH TYR A 27 -18.942 -16.025 15.173 1.00 30.44 O ATOM 0 H TYR A 27 -15.532 -22.022 11.979 1.00 5.01 H new ATOM 0 HA TYR A 27 -17.946 -20.530 11.186 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.183 -19.476 11.780 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.119 -18.752 10.487 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -16.625 -19.751 14.102 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.410 -16.898 11.029 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -17.817 -18.331 15.718 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.589 -15.484 12.645 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.265 -15.219 14.718 1.00 30.44 H new ATOM 403 N PHE A 28 -17.235 -20.795 8.750 1.00 71.32 N ATOM 404 CA PHE A 28 -16.894 -21.077 7.360 1.00 10.14 C ATOM 405 C PHE A 28 -16.492 -19.785 6.667 1.00 42.44 C ATOM 406 O PHE A 28 -16.757 -18.696 7.175 1.00 44.14 O ATOM 407 CB PHE A 28 -18.070 -21.742 6.609 1.00 40.34 C ATOM 408 CG PHE A 28 -17.749 -23.134 6.134 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.491 -23.426 5.644 1.00 74.33 C ATOM 410 CD2 PHE A 28 -18.682 -24.155 6.205 1.00 65.42 C ATOM 411 CE1 PHE A 28 -16.177 -24.696 5.225 1.00 21.32 C ATOM 412 CE2 PHE A 28 -18.357 -25.435 5.784 1.00 62.14 C ATOM 413 CZ PHE A 28 -17.110 -25.698 5.297 1.00 60.33 C ATOM 0 H PHE A 28 -18.114 -20.291 8.869 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.059 -21.778 7.347 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.939 -21.779 7.265 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.343 -21.125 5.753 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.745 -22.647 5.590 1.00 74.33 H new ATOM 0 HD2 PHE A 28 -19.670 -23.952 6.591 1.00 65.42 H new ATOM 0 HE1 PHE A 28 -15.191 -24.906 4.837 1.00 21.32 H new ATOM 0 HE2 PHE A 28 -19.091 -26.225 5.842 1.00 62.14 H new ATOM 0 HZ PHE A 28 -16.858 -26.695 4.968 1.00 60.33 H new ATOM 423 N VAL A 29 -15.867 -19.902 5.504 1.00 31.31 N ATOM 424 CA VAL A 29 -15.414 -18.731 4.771 1.00 3.35 C ATOM 425 C VAL A 29 -16.389 -18.454 3.627 1.00 63.31 C ATOM 426 O VAL A 29 -16.518 -19.258 2.713 1.00 22.10 O ATOM 427 CB VAL A 29 -13.978 -18.935 4.223 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.463 -17.658 3.580 1.00 63.55 C ATOM 429 CG2 VAL A 29 -13.022 -19.411 5.325 1.00 71.30 C ATOM 0 H VAL A 29 -15.663 -20.792 5.050 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.388 -17.876 5.447 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.020 -19.713 3.461 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.454 -17.822 3.202 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.118 -17.376 2.756 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.447 -16.858 4.321 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -12.024 -19.544 4.908 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.986 -18.668 6.122 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.376 -20.359 5.729 1.00 71.30 H new ATOM 439 N VAL A 30 -17.082 -17.323 3.681 1.00 64.44 N ATOM 440 CA VAL A 30 -18.193 -17.053 2.764 1.00 74.31 C ATOM 441 C VAL A 30 -18.004 -15.732 2.032 1.00 41.10 C ATOM 442 O VAL A 30 -17.162 -14.914 2.418 1.00 44.12 O ATOM 443 CB VAL A 30 -19.541 -17.002 3.524 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.760 -18.286 4.322 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.610 -15.772 4.432 1.00 64.13 C ATOM 0 H VAL A 30 -16.897 -16.575 4.349 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.206 -17.868 2.041 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.342 -16.920 2.790 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.713 -18.229 4.848 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.771 -19.139 3.643 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.953 -18.407 5.045 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.566 -15.759 4.955 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.799 -15.811 5.159 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.514 -14.869 3.829 1.00 64.13 H new ATOM 455 N ARG A 31 -18.784 -15.537 0.970 1.00 74.21 N ATOM 456 CA ARG A 31 -18.764 -14.274 0.220 1.00 61.34 C ATOM 457 C ARG A 31 -19.917 -14.208 -0.768 1.00 65.32 C ATOM 458 O ARG A 31 -20.617 -15.196 -0.977 1.00 35.24 O ATOM 459 CB ARG A 31 -17.442 -14.100 -0.545 1.00 41.42 C ATOM 460 CG ARG A 31 -17.208 -15.139 -1.639 1.00 24.13 C ATOM 461 CD ARG A 31 -15.959 -14.831 -2.461 1.00 34.43 C ATOM 462 NE ARG A 31 -15.623 -15.918 -3.388 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.379 -16.215 -3.785 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.351 -15.465 -3.396 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.163 -17.260 -4.570 1.00 53.34 N ATOM 0 H ARG A 31 -19.437 -16.232 0.607 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.864 -13.470 0.949 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.423 -13.107 -0.993 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.616 -14.145 0.165 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.110 -16.126 -1.187 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -18.076 -15.174 -2.297 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -16.115 -13.911 -3.024 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -15.118 -14.656 -1.790 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.388 -16.485 -3.754 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.508 -14.658 -2.792 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.406 -15.697 -3.702 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -14.945 -17.840 -4.873 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.215 -17.484 -4.871 1.00 53.34 H new ATOM 479 N ASN A 32 -20.124 -13.034 -1.365 1.00 2.23 N ATOM 480 CA ASN A 32 -21.026 -12.926 -2.509 1.00 31.43 C ATOM 481 C ASN A 32 -20.575 -11.815 -3.448 1.00 1.13 C ATOM 482 O ASN A 32 -20.181 -10.743 -3.002 1.00 32.34 O ATOM 483 CB ASN A 32 -22.479 -12.670 -2.052 1.00 44.45 C ATOM 484 CG ASN A 32 -22.719 -11.284 -1.441 1.00 22.14 C ATOM 485 OD1 ASN A 32 -21.758 -10.773 -0.679 1.00 21.30 O flip ATOM 486 ND2 ASN A 32 -23.783 -10.686 -1.636 1.00 21.21 N flip ATOM 0 H ASN A 32 -19.686 -12.158 -1.080 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.995 -13.875 -3.044 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -23.143 -12.796 -2.907 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.755 -13.429 -1.320 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -24.502 -11.104 -2.226 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -23.942 -9.774 -1.207 1.00 21.21 H new ATOM 493 N ASN A 33 -20.682 -12.096 -4.751 1.00 42.50 N ATOM 494 CA ASN A 33 -20.416 -11.151 -5.860 1.00 1.24 C ATOM 495 C ASN A 33 -19.293 -10.118 -5.583 1.00 14.24 C ATOM 496 O ASN A 33 -19.219 -9.092 -6.261 1.00 32.20 O ATOM 497 CB ASN A 33 -21.731 -10.434 -6.221 1.00 73.12 C ATOM 498 CG ASN A 33 -21.742 -9.872 -7.637 1.00 2.33 C ATOM 499 OD1 ASN A 33 -22.102 -10.567 -8.589 1.00 42.53 O ATOM 500 ND2 ASN A 33 -21.359 -8.614 -7.788 1.00 65.15 N ATOM 0 H ASN A 33 -20.966 -13.018 -5.082 1.00 42.50 H new ATOM 0 HA ASN A 33 -20.044 -11.745 -6.695 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.560 -11.132 -6.108 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.900 -9.622 -5.514 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -21.356 -8.190 -8.716 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -21.067 -8.069 -6.977 1.00 65.15 H new ATOM 507 N GLU A 34 -18.401 -10.391 -4.625 1.00 12.12 N ATOM 508 CA GLU A 34 -17.381 -9.410 -4.232 1.00 15.25 C ATOM 509 C GLU A 34 -15.969 -9.862 -4.613 1.00 55.43 C ATOM 510 O GLU A 34 -15.118 -9.039 -4.956 1.00 11.43 O ATOM 511 CB GLU A 34 -17.462 -9.167 -2.716 1.00 31.40 C ATOM 512 CG GLU A 34 -17.252 -10.430 -1.880 1.00 45.21 C ATOM 513 CD GLU A 34 -17.545 -10.219 -0.400 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.730 -9.564 0.285 1.00 52.32 O ATOM 515 OE2 GLU A 34 -18.591 -10.714 0.078 1.00 70.25 O ATOM 0 H GLU A 34 -18.363 -11.272 -4.112 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.582 -8.485 -4.772 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.713 -8.427 -2.435 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.436 -8.741 -2.477 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.894 -11.223 -2.262 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.223 -10.769 -1.996 1.00 45.21 H new ATOM 522 N GLY A 35 -15.734 -11.169 -4.588 1.00 13.30 N ATOM 523 CA GLY A 35 -14.410 -11.707 -4.880 1.00 3.53 C ATOM 524 C GLY A 35 -13.531 -11.816 -3.639 1.00 21.20 C ATOM 525 O GLY A 35 -12.597 -12.621 -3.602 1.00 11.05 O ATOM 0 H GLY A 35 -16.439 -11.873 -4.370 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.515 -12.693 -5.333 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.917 -11.069 -5.614 1.00 3.53 H new ATOM 529 N GLN A 36 -13.840 -11.024 -2.613 1.00 72.42 N ATOM 530 CA GLN A 36 -13.169 -11.138 -1.316 1.00 74.31 C ATOM 531 C GLN A 36 -13.947 -12.111 -0.448 1.00 21.04 C ATOM 532 O GLN A 36 -15.014 -12.562 -0.847 1.00 51.11 O ATOM 533 CB GLN A 36 -13.060 -9.775 -0.609 1.00 41.20 C ATOM 534 CG GLN A 36 -12.230 -8.744 -1.370 1.00 14.33 C ATOM 535 CD GLN A 36 -12.938 -8.197 -2.598 1.00 24.11 C ATOM 536 OE1 GLN A 36 -14.163 -8.070 -2.612 1.00 61.54 O ATOM 537 NE2 GLN A 36 -12.180 -7.898 -3.643 1.00 51.11 N ATOM 0 H GLN A 36 -14.552 -10.295 -2.654 1.00 72.42 H new ATOM 0 HA GLN A 36 -12.155 -11.502 -1.480 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -14.063 -9.376 -0.455 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -12.621 -9.923 0.377 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -11.985 -7.919 -0.701 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -11.287 -9.198 -1.674 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -11.168 -8.018 -3.590 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -12.608 -7.548 -4.500 1.00 51.11 H new ATOM 546 N TYR A 37 -13.422 -12.442 0.723 1.00 44.03 N ATOM 547 CA TYR A 37 -14.101 -13.375 1.619 1.00 31.33 C ATOM 548 C TYR A 37 -14.485 -12.724 2.939 1.00 72.14 C ATOM 549 O TYR A 37 -14.113 -11.588 3.238 1.00 73.10 O ATOM 550 CB TYR A 37 -13.235 -14.613 1.895 1.00 65.43 C ATOM 551 CG TYR A 37 -13.410 -15.723 0.878 1.00 23.52 C ATOM 552 CD1 TYR A 37 -14.667 -16.270 0.633 1.00 60.30 C ATOM 553 CD2 TYR A 37 -12.330 -16.231 0.171 1.00 24.31 C ATOM 554 CE1 TYR A 37 -14.838 -17.278 -0.281 1.00 72.34 C ATOM 555 CE2 TYR A 37 -12.499 -17.242 -0.752 1.00 24.44 C ATOM 556 CZ TYR A 37 -13.759 -17.758 -0.971 1.00 11.32 C ATOM 557 OH TYR A 37 -13.948 -18.751 -1.894 1.00 0.35 O ATOM 0 H TYR A 37 -12.535 -12.083 1.076 1.00 44.03 H new ATOM 0 HA TYR A 37 -15.014 -13.681 1.108 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -12.187 -14.314 1.916 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -13.476 -14.999 2.885 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -15.523 -15.893 1.173 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -11.343 -15.829 0.346 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -15.821 -17.691 -0.455 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -11.651 -17.627 -1.299 1.00 24.44 H new ATOM 0 HH TYR A 37 -13.089 -18.986 -2.302 1.00 0.35 H new ATOM 567 N SER A 38 -15.250 -13.483 3.702 1.00 71.15 N ATOM 568 CA SER A 38 -15.650 -13.139 5.050 1.00 73.51 C ATOM 569 C SER A 38 -15.831 -14.447 5.812 1.00 12.10 C ATOM 570 O SER A 38 -15.685 -15.520 5.223 1.00 11.10 O ATOM 571 CB SER A 38 -16.946 -12.313 5.027 1.00 52.44 C ATOM 572 OG SER A 38 -17.934 -12.919 4.209 1.00 71.45 O ATOM 0 H SER A 38 -15.620 -14.381 3.390 1.00 71.15 H new ATOM 0 HA SER A 38 -14.895 -12.525 5.541 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.328 -12.206 6.042 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.733 -11.309 4.659 1.00 52.44 H new ATOM 0 HG SER A 38 -17.527 -13.638 3.682 1.00 71.45 H new ATOM 578 N VAL A 39 -16.133 -14.384 7.098 1.00 63.03 N ATOM 579 CA VAL A 39 -16.303 -15.599 7.884 1.00 5.30 C ATOM 580 C VAL A 39 -17.671 -15.629 8.566 1.00 14.12 C ATOM 581 O VAL A 39 -18.074 -14.681 9.246 1.00 3.12 O ATOM 582 CB VAL A 39 -15.158 -15.758 8.912 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.862 -16.169 8.203 1.00 34.34 C ATOM 584 CG2 VAL A 39 -14.948 -14.460 9.686 1.00 24.42 C ATOM 0 H VAL A 39 -16.265 -13.516 7.617 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.258 -16.448 7.202 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.435 -16.540 9.619 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.064 -16.278 8.938 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.014 -17.118 7.689 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.586 -15.404 7.478 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.139 -14.592 10.404 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -14.691 -13.660 8.992 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -15.864 -14.200 10.216 1.00 24.42 H new ATOM 594 N TRP A 40 -18.360 -16.747 8.382 1.00 31.10 N ATOM 595 CA TRP A 40 -19.752 -16.913 8.783 1.00 74.31 C ATOM 596 C TRP A 40 -19.851 -18.041 9.804 1.00 25.31 C ATOM 597 O TRP A 40 -19.221 -19.084 9.630 1.00 1.51 O ATOM 598 CB TRP A 40 -20.570 -17.246 7.528 1.00 25.04 C ATOM 599 CG TRP A 40 -22.055 -17.118 7.669 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.961 -18.127 7.832 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.810 -15.903 7.620 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.233 -17.613 7.876 1.00 4.55 N ATOM 603 CE2 TRP A 40 -24.164 -16.247 7.756 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.468 -14.553 7.478 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.176 -15.294 7.745 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.476 -13.607 7.473 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.816 -13.982 7.606 1.00 71.21 C ATOM 0 H TRP A 40 -17.962 -17.577 7.943 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.138 -16.002 9.240 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.243 -16.593 6.719 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.339 -18.268 7.226 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.713 -19.175 7.914 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.089 -18.157 7.981 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.435 -14.256 7.374 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.213 -15.580 7.843 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.224 -12.562 7.365 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.582 -13.221 7.599 1.00 71.21 H new ATOM 618 N MET A 41 -20.619 -17.834 10.868 1.00 15.53 N ATOM 619 CA MET A 41 -20.730 -18.834 11.930 1.00 1.22 C ATOM 620 C MET A 41 -21.338 -20.124 11.388 1.00 72.33 C ATOM 621 O MET A 41 -22.432 -20.109 10.818 1.00 71.32 O ATOM 622 CB MET A 41 -21.572 -18.301 13.100 1.00 42.31 C ATOM 623 CG MET A 41 -21.577 -19.227 14.312 1.00 31.15 C ATOM 624 SD MET A 41 -22.484 -18.544 15.716 1.00 32.11 S ATOM 625 CE MET A 41 -22.089 -19.748 16.985 1.00 73.30 C ATOM 0 H MET A 41 -21.171 -16.990 11.020 1.00 15.53 H new ATOM 0 HA MET A 41 -19.727 -19.047 12.299 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.189 -17.325 13.399 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.597 -18.151 12.762 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.019 -20.183 14.031 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.549 -19.428 14.613 1.00 31.15 H new ATOM 0 HE1 MET A 41 -22.577 -19.466 17.918 1.00 73.30 H new ATOM 0 HE2 MET A 41 -22.440 -20.732 16.675 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.010 -19.778 17.135 1.00 73.30 H new ATOM 635 N ASP A 42 -20.623 -21.236 11.557 1.00 51.30 N ATOM 636 CA ASP A 42 -21.103 -22.537 11.093 1.00 11.42 C ATOM 637 C ASP A 42 -22.387 -22.911 11.824 1.00 34.45 C ATOM 638 O ASP A 42 -22.567 -22.568 12.994 1.00 34.15 O ATOM 639 CB ASP A 42 -20.036 -23.622 11.302 1.00 70.44 C ATOM 640 CG ASP A 42 -20.526 -25.005 10.887 1.00 62.11 C ATOM 641 OD1 ASP A 42 -20.722 -25.234 9.674 1.00 14.52 O ATOM 642 OD2 ASP A 42 -20.720 -25.867 11.771 1.00 62.33 O ATOM 0 H ASP A 42 -19.710 -21.262 12.011 1.00 51.30 H new ATOM 0 HA ASP A 42 -21.310 -22.466 10.025 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -19.145 -23.367 10.728 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -19.743 -23.643 12.352 1.00 70.44 H new ATOM 647 N GLY A 43 -23.278 -23.609 11.132 1.00 43.50 N ATOM 648 CA GLY A 43 -24.577 -23.929 11.696 1.00 3.14 C ATOM 649 C GLY A 43 -25.564 -22.794 11.502 1.00 31.24 C ATOM 650 O GLY A 43 -26.608 -22.739 12.162 1.00 3.04 O ATOM 0 H GLY A 43 -23.124 -23.961 10.187 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -24.965 -24.834 11.228 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -24.470 -24.141 12.760 1.00 3.14 H new ATOM 654 N ARG A 44 -25.220 -21.876 10.602 1.00 4.12 N ATOM 655 CA ARG A 44 -26.082 -20.752 10.253 1.00 32.44 C ATOM 656 C ARG A 44 -26.179 -20.657 8.732 1.00 64.22 C ATOM 657 O ARG A 44 -25.160 -20.585 8.047 1.00 52.23 O ATOM 658 CB ARG A 44 -25.513 -19.447 10.832 1.00 0.23 C ATOM 659 CG ARG A 44 -26.482 -18.267 10.782 1.00 25.34 C ATOM 660 CD ARG A 44 -25.776 -16.947 11.076 1.00 30.41 C ATOM 661 NE ARG A 44 -26.707 -15.827 11.269 1.00 65.32 N ATOM 662 CZ ARG A 44 -27.554 -15.360 10.346 1.00 41.11 C ATOM 663 NH1 ARG A 44 -27.712 -15.982 9.181 1.00 33.33 N ATOM 664 NH2 ARG A 44 -28.266 -14.274 10.608 1.00 23.54 N ATOM 0 H ARG A 44 -24.335 -21.891 10.095 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.075 -20.908 10.674 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -25.220 -19.619 11.868 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -24.608 -19.183 10.285 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -26.948 -18.220 9.798 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -27.282 -18.422 11.506 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -25.163 -17.061 11.970 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.100 -16.712 10.254 1.00 30.41 H new ATOM 0 HE ARG A 44 -26.707 -15.369 12.180 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -27.182 -16.830 8.980 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -28.363 -15.611 8.489 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -28.165 -13.803 11.507 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -28.915 -13.909 9.911 1.00 23.54 H new ATOM 678 N SER A 45 -27.396 -20.665 8.209 1.00 20.53 N ATOM 679 CA SER A 45 -27.614 -20.691 6.767 1.00 5.15 C ATOM 680 C SER A 45 -27.276 -19.348 6.117 1.00 72.32 C ATOM 681 O SER A 45 -27.211 -18.311 6.789 1.00 4.10 O ATOM 682 CB SER A 45 -29.063 -21.094 6.478 1.00 43.33 C ATOM 683 OG SER A 45 -29.361 -22.351 7.077 1.00 24.12 O ATOM 0 H SER A 45 -28.252 -20.654 8.763 1.00 20.53 H new ATOM 0 HA SER A 45 -26.942 -21.429 6.329 1.00 5.15 H new ATOM 0 HB2 SER A 45 -29.742 -20.332 6.861 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.223 -21.151 5.401 1.00 43.33 H new ATOM 0 HG SER A 45 -30.291 -22.593 6.884 1.00 24.12 H new ATOM 689 N LEU A 46 -27.042 -19.389 4.806 1.00 30.11 N ATOM 690 CA LEU A 46 -26.666 -18.212 4.037 1.00 41.30 C ATOM 691 C LEU A 46 -27.719 -17.952 2.950 1.00 52.25 C ATOM 692 O LEU A 46 -28.168 -18.892 2.287 1.00 65.25 O ATOM 693 CB LEU A 46 -25.280 -18.445 3.414 1.00 31.30 C ATOM 694 CG LEU A 46 -24.422 -17.203 3.164 1.00 40.51 C ATOM 695 CD1 LEU A 46 -24.286 -16.361 4.425 1.00 14.34 C ATOM 696 CD2 LEU A 46 -23.048 -17.625 2.666 1.00 11.43 C ATOM 0 H LEU A 46 -27.109 -20.242 4.250 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.619 -17.336 4.684 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -24.723 -19.118 4.066 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.416 -18.961 2.464 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.914 -16.592 2.407 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -23.671 -15.486 4.214 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -25.273 -16.039 4.756 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.816 -16.954 5.210 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -22.438 -16.740 2.488 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -22.566 -18.253 3.415 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -23.154 -18.185 1.737 1.00 11.43 H new ATOM 708 N PRO A 47 -28.140 -16.681 2.766 1.00 40.22 N ATOM 709 CA PRO A 47 -29.202 -16.321 1.811 1.00 35.22 C ATOM 710 C PRO A 47 -28.789 -16.480 0.342 1.00 3.22 C ATOM 711 O PRO A 47 -27.592 -16.480 -0.002 1.00 43.43 O ATOM 712 CB PRO A 47 -29.491 -14.847 2.138 1.00 55.23 C ATOM 713 CG PRO A 47 -28.225 -14.338 2.735 1.00 33.22 C ATOM 714 CD PRO A 47 -27.627 -15.499 3.486 1.00 72.34 C ATOM 0 HA PRO A 47 -30.065 -16.978 1.915 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -29.759 -14.288 1.242 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.324 -14.752 2.835 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.545 -13.981 1.962 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.418 -13.498 3.403 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.538 -15.465 3.475 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.935 -15.502 4.531 1.00 72.34 H new ATOM 722 N ALA A 48 -29.803 -16.612 -0.516 1.00 24.10 N ATOM 723 CA ALA A 48 -29.606 -16.769 -1.954 1.00 45.31 C ATOM 724 C ALA A 48 -28.703 -15.668 -2.500 1.00 10.30 C ATOM 725 O ALA A 48 -28.927 -14.481 -2.245 1.00 50.42 O ATOM 726 CB ALA A 48 -30.950 -16.771 -2.678 1.00 71.43 C ATOM 0 H ALA A 48 -30.782 -16.613 -0.231 1.00 24.10 H new ATOM 0 HA ALA A 48 -29.117 -17.727 -2.131 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.786 -16.889 -3.749 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.560 -17.597 -2.311 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.465 -15.829 -2.491 1.00 71.43 H new ATOM 732 N GLY A 49 -27.678 -16.072 -3.239 1.00 61.20 N ATOM 733 CA GLY A 49 -26.716 -15.130 -3.775 1.00 60.31 C ATOM 734 C GLY A 49 -25.370 -15.252 -3.090 1.00 71.01 C ATOM 735 O GLY A 49 -24.331 -14.968 -3.697 1.00 13.20 O ATOM 0 H GLY A 49 -27.495 -17.046 -3.478 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.597 -15.301 -4.845 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -27.095 -14.115 -3.655 1.00 60.31 H new ATOM 739 N TRP A 50 -25.377 -15.679 -1.825 1.00 52.24 N ATOM 740 CA TRP A 50 -24.136 -15.841 -1.071 1.00 31.12 C ATOM 741 C TRP A 50 -23.595 -17.260 -1.230 1.00 32.34 C ATOM 742 O TRP A 50 -24.355 -18.198 -1.485 1.00 34.24 O ATOM 743 CB TRP A 50 -24.354 -15.521 0.412 1.00 51.44 C ATOM 744 CG TRP A 50 -24.761 -14.097 0.676 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.806 -13.418 0.118 1.00 43.21 C ATOM 746 CD2 TRP A 50 -24.125 -13.182 1.576 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.849 -12.134 0.605 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.830 -11.966 1.505 1.00 0.44 C ATOM 749 CE3 TRP A 50 -23.026 -13.273 2.434 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -24.471 -10.850 2.259 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -22.670 -12.167 3.182 1.00 43.03 C ATOM 752 CH2 TRP A 50 -23.391 -10.968 3.091 1.00 53.43 C ATOM 0 H TRP A 50 -26.222 -15.917 -1.306 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.403 -15.140 -1.470 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -25.121 -16.187 0.808 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.435 -15.733 0.958 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.498 -13.830 -0.601 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.529 -11.422 0.340 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -22.464 -14.192 2.511 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -25.025 -9.926 2.189 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -21.822 -12.227 3.848 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -23.088 -10.121 3.689 1.00 53.43 H new ATOM 763 N GLU A 51 -22.283 -17.412 -1.084 1.00 31.52 N ATOM 764 CA GLU A 51 -21.637 -18.709 -1.234 1.00 65.54 C ATOM 765 C GLU A 51 -20.809 -19.037 0.007 1.00 44.41 C ATOM 766 O GLU A 51 -20.144 -18.157 0.587 1.00 23.22 O ATOM 767 CB GLU A 51 -20.757 -18.730 -2.498 1.00 21.21 C ATOM 768 CG GLU A 51 -19.498 -17.879 -2.390 1.00 31.04 C ATOM 769 CD GLU A 51 -18.899 -17.513 -3.747 1.00 61.44 C ATOM 770 OE1 GLU A 51 -18.437 -18.423 -4.466 1.00 74.23 O ATOM 771 OE2 GLU A 51 -18.898 -16.315 -4.110 1.00 2.31 O ATOM 0 H GLU A 51 -21.644 -16.649 -0.861 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.408 -19.471 -1.343 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.470 -19.760 -2.712 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.347 -18.381 -3.345 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.731 -16.964 -1.845 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.753 -18.418 -1.805 1.00 31.04 H new ATOM 778 N THR A 52 -20.894 -20.303 0.411 1.00 32.54 N ATOM 779 CA THR A 52 -20.141 -20.850 1.538 1.00 63.35 C ATOM 780 C THR A 52 -18.938 -21.632 1.019 1.00 21.15 C ATOM 781 O THR A 52 -19.072 -22.472 0.125 1.00 10.23 O ATOM 782 CB THR A 52 -21.026 -21.782 2.406 1.00 43.32 C ATOM 783 OG1 THR A 52 -21.819 -22.631 1.563 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.941 -20.987 3.333 1.00 41.04 C ATOM 0 H THR A 52 -21.498 -20.989 -0.043 1.00 32.54 H new ATOM 0 HA THR A 52 -19.806 -20.019 2.158 1.00 63.35 H new ATOM 0 HB THR A 52 -20.362 -22.388 3.022 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.334 -22.810 0.730 1.00 14.24 H new ATOM 0 HG21 THR A 52 -22.545 -21.674 3.925 1.00 41.04 H new ATOM 0 HG22 THR A 52 -21.337 -20.370 3.998 1.00 41.04 H new ATOM 0 HG23 THR A 52 -22.595 -20.348 2.739 1.00 41.04 H new ATOM 792 N VAL A 53 -17.767 -21.363 1.583 1.00 23.41 N ATOM 793 CA VAL A 53 -16.510 -21.887 1.046 1.00 22.34 C ATOM 794 C VAL A 53 -15.526 -22.173 2.181 1.00 44.25 C ATOM 795 O VAL A 53 -15.726 -21.743 3.327 1.00 74.21 O ATOM 796 CB VAL A 53 -15.830 -20.871 0.071 1.00 51.30 C ATOM 797 CG1 VAL A 53 -14.788 -21.561 -0.809 1.00 62.24 C ATOM 798 CG2 VAL A 53 -16.853 -20.116 -0.784 1.00 31.43 C ATOM 0 H VAL A 53 -17.658 -20.783 2.415 1.00 23.41 H new ATOM 0 HA VAL A 53 -16.755 -22.801 0.505 1.00 22.34 H new ATOM 0 HB VAL A 53 -15.320 -20.133 0.690 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.333 -20.829 -1.476 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.018 -22.007 -0.180 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -15.269 -22.340 -1.400 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -16.333 -19.422 -1.445 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -17.424 -20.827 -1.381 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -17.530 -19.561 -0.135 1.00 31.43 H new ATOM 808 N GLY A 54 -14.472 -22.907 1.855 1.00 3.04 N ATOM 809 CA GLY A 54 -13.340 -23.021 2.739 1.00 22.23 C ATOM 810 C GLY A 54 -13.335 -24.270 3.578 1.00 33.01 C ATOM 811 O GLY A 54 -13.715 -25.352 3.122 1.00 72.20 O ATOM 0 H GLY A 54 -14.385 -23.429 0.983 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -12.426 -22.992 2.146 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -13.320 -22.154 3.399 1.00 22.23 H new ATOM 815 N GLU A 55 -12.914 -24.093 4.816 1.00 4.43 N ATOM 816 CA GLU A 55 -12.667 -25.174 5.747 1.00 31.03 C ATOM 817 C GLU A 55 -13.242 -24.792 7.107 1.00 24.14 C ATOM 818 O GLU A 55 -12.842 -23.769 7.669 1.00 23.13 O ATOM 819 CB GLU A 55 -11.149 -25.394 5.827 1.00 24.22 C ATOM 820 CG GLU A 55 -10.690 -26.290 6.970 1.00 31.31 C ATOM 821 CD GLU A 55 -9.177 -26.430 7.019 1.00 15.13 C ATOM 822 OE1 GLU A 55 -8.496 -25.484 7.474 1.00 72.41 O ATOM 823 OE2 GLU A 55 -8.656 -27.474 6.587 1.00 54.04 O ATOM 0 H GLU A 55 -12.730 -23.170 5.210 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.144 -26.098 5.421 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -10.809 -25.827 4.886 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -10.661 -24.424 5.926 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.046 -25.881 7.915 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.141 -27.276 6.860 1.00 31.31 H new ATOM 830 N PRO A 56 -14.209 -25.567 7.646 1.00 15.13 N ATOM 831 CA PRO A 56 -14.854 -25.220 8.913 1.00 1.52 C ATOM 832 C PRO A 56 -13.850 -25.221 10.065 1.00 72.40 C ATOM 833 O PRO A 56 -13.287 -26.261 10.421 1.00 53.12 O ATOM 834 CB PRO A 56 -15.921 -26.307 9.092 1.00 31.21 C ATOM 835 CG PRO A 56 -15.442 -27.451 8.269 1.00 3.01 C ATOM 836 CD PRO A 56 -14.749 -26.830 7.092 1.00 64.45 C ATOM 0 HA PRO A 56 -15.280 -24.217 8.908 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.025 -26.590 10.139 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -16.899 -25.961 8.757 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -14.761 -28.086 8.836 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -16.273 -28.080 7.949 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -13.957 -27.472 6.706 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.440 -26.646 6.269 1.00 64.45 H new ATOM 844 N ALA A 57 -13.646 -24.050 10.647 1.00 33.55 N ATOM 845 CA ALA A 57 -12.600 -23.846 11.644 1.00 55.44 C ATOM 846 C ALA A 57 -12.994 -22.709 12.568 1.00 31.23 C ATOM 847 O ALA A 57 -13.777 -21.848 12.174 1.00 52.10 O ATOM 848 CB ALA A 57 -11.271 -23.542 10.960 1.00 52.45 C ATOM 0 H ALA A 57 -14.197 -23.216 10.445 1.00 33.55 H new ATOM 0 HA ALA A 57 -12.482 -24.756 12.232 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -10.499 -23.392 11.715 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -10.993 -24.378 10.318 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.370 -22.639 10.358 1.00 52.45 H new ATOM 854 N THR A 58 -12.461 -22.706 13.788 1.00 61.34 N ATOM 855 CA THR A 58 -12.795 -21.660 14.747 1.00 41.54 C ATOM 856 C THR A 58 -12.490 -20.289 14.143 1.00 53.23 C ATOM 857 O THR A 58 -11.622 -20.172 13.276 1.00 72.34 O ATOM 858 CB THR A 58 -12.038 -21.833 16.091 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.468 -20.839 17.029 1.00 12.31 O ATOM 860 CG2 THR A 58 -10.528 -21.734 15.903 1.00 4.31 C ATOM 0 H THR A 58 -11.805 -23.407 14.131 1.00 61.34 H new ATOM 0 HA THR A 58 -13.860 -21.739 14.964 1.00 41.54 H new ATOM 0 HB THR A 58 -12.269 -22.827 16.473 1.00 32.00 H new ATOM 0 HG1 THR A 58 -11.986 -20.957 17.874 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.032 -21.860 16.866 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.195 -22.514 15.218 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.276 -20.757 15.490 1.00 4.31 H new ATOM 868 N LYS A 59 -13.200 -19.269 14.616 1.00 20.01 N ATOM 869 CA LYS A 59 -13.152 -17.925 14.030 1.00 44.32 C ATOM 870 C LYS A 59 -11.719 -17.502 13.690 1.00 75.31 C ATOM 871 O LYS A 59 -11.441 -17.056 12.569 1.00 55.41 O ATOM 872 CB LYS A 59 -13.775 -16.922 15.009 1.00 22.43 C ATOM 873 CG LYS A 59 -13.794 -15.474 14.520 1.00 75.31 C ATOM 874 CD LYS A 59 -14.732 -15.274 13.335 1.00 22.03 C ATOM 875 CE LYS A 59 -14.850 -13.803 12.938 1.00 60.14 C ATOM 876 NZ LYS A 59 -15.506 -12.975 13.985 1.00 44.44 N ATOM 0 H LYS A 59 -13.827 -19.347 15.417 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.718 -17.941 13.099 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.798 -17.232 15.222 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.226 -16.966 15.950 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.101 -14.821 15.337 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.785 -15.176 14.236 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.369 -15.851 12.484 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.719 -15.662 13.585 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.856 -13.405 12.736 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -15.418 -13.726 12.011 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -15.728 -12.036 13.596 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -16.384 -13.439 14.295 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.865 -12.870 14.797 1.00 44.44 H new ATOM 890 N GLN A 60 -10.818 -17.677 14.652 1.00 12.52 N ATOM 891 CA GLN A 60 -9.418 -17.293 14.485 1.00 60.11 C ATOM 892 C GLN A 60 -8.786 -18.025 13.302 1.00 73.42 C ATOM 893 O GLN A 60 -8.192 -17.404 12.424 1.00 12.21 O ATOM 894 CB GLN A 60 -8.625 -17.598 15.759 1.00 71.20 C ATOM 895 CG GLN A 60 -7.177 -17.118 15.706 1.00 21.32 C ATOM 896 CD GLN A 60 -6.352 -17.550 16.906 1.00 4.32 C ATOM 897 OE1 GLN A 60 -6.993 -17.712 18.056 1.00 72.30 O flip ATOM 898 NE2 GLN A 60 -5.141 -17.735 16.800 1.00 42.31 N flip ATOM 0 H GLN A 60 -11.034 -18.085 15.562 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.388 -16.221 14.289 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.123 -17.130 16.608 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -8.636 -18.674 15.936 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -6.709 -17.498 14.798 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.165 -16.030 15.639 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -4.681 -17.601 15.899 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -4.596 -18.023 17.613 1.00 42.31 H new ATOM 907 N GLN A 61 -8.933 -19.345 13.275 1.00 11.51 N ATOM 908 CA GLN A 61 -8.320 -20.163 12.234 1.00 25.23 C ATOM 909 C GLN A 61 -8.997 -19.911 10.893 1.00 25.12 C ATOM 910 O GLN A 61 -8.366 -19.996 9.839 1.00 72.45 O ATOM 911 CB GLN A 61 -8.401 -21.653 12.595 1.00 32.13 C ATOM 912 CG GLN A 61 -7.685 -22.014 13.894 1.00 4.10 C ATOM 913 CD GLN A 61 -6.201 -21.684 13.866 1.00 71.32 C ATOM 914 OE1 GLN A 61 -5.563 -21.711 12.816 1.00 3.32 O ATOM 915 NE2 GLN A 61 -5.643 -21.370 15.025 1.00 15.31 N ATOM 0 H GLN A 61 -9.472 -19.872 13.962 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.269 -19.883 12.156 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -9.449 -21.940 12.677 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -7.973 -22.238 11.781 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -8.154 -21.482 14.721 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -7.811 -23.079 14.088 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -6.206 -21.358 15.876 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -4.650 -21.140 15.067 1.00 15.31 H new ATOM 924 N CYS A 62 -10.282 -19.579 10.948 1.00 12.43 N ATOM 925 CA CYS A 62 -11.068 -19.334 9.750 1.00 63.15 C ATOM 926 C CYS A 62 -10.549 -18.090 9.023 1.00 45.14 C ATOM 927 O CYS A 62 -10.241 -18.143 7.827 1.00 24.33 O ATOM 928 CB CYS A 62 -12.550 -19.182 10.121 1.00 43.44 C ATOM 929 SG CYS A 62 -13.686 -19.263 8.717 1.00 5.43 S ATOM 0 H CYS A 62 -10.803 -19.473 11.819 1.00 12.43 H new ATOM 0 HA CYS A 62 -10.970 -20.183 9.074 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -12.815 -19.964 10.833 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -12.688 -18.228 10.630 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.046 -20.497 8.521 1.00 5.43 H new ATOM 935 N LEU A 63 -10.430 -16.976 9.753 1.00 32.10 N ATOM 936 CA LEU A 63 -9.877 -15.746 9.177 1.00 54.21 C ATOM 937 C LEU A 63 -8.391 -15.923 8.871 1.00 45.12 C ATOM 938 O LEU A 63 -7.871 -15.367 7.901 1.00 0.30 O ATOM 939 CB LEU A 63 -10.121 -14.532 10.103 1.00 51.43 C ATOM 940 CG LEU A 63 -9.659 -14.670 11.572 1.00 12.23 C ATOM 941 CD1 LEU A 63 -8.164 -14.393 11.723 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.468 -13.747 12.481 1.00 43.32 C ATOM 0 H LEU A 63 -10.706 -16.900 10.732 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.396 -15.545 8.240 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.619 -13.668 9.669 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.189 -14.314 10.102 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.836 -15.702 11.874 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.878 -14.500 12.769 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.600 -15.103 11.118 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.946 -13.378 11.389 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -10.127 -13.860 13.510 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.331 -12.713 12.164 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.524 -14.009 12.418 1.00 43.32 H new ATOM 954 N GLN A 64 -7.718 -16.716 9.698 1.00 23.35 N ATOM 955 CA GLN A 64 -6.289 -16.959 9.546 1.00 61.05 C ATOM 956 C GLN A 64 -5.996 -17.652 8.218 1.00 42.03 C ATOM 957 O GLN A 64 -5.056 -17.289 7.519 1.00 43.03 O ATOM 958 CB GLN A 64 -5.774 -17.818 10.710 1.00 61.12 C ATOM 959 CG GLN A 64 -4.256 -17.946 10.772 1.00 33.54 C ATOM 960 CD GLN A 64 -3.796 -18.874 11.881 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.590 -20.064 11.662 1.00 25.14 O ATOM 962 NE2 GLN A 64 -3.658 -18.343 13.085 1.00 60.21 N ATOM 0 H GLN A 64 -8.144 -17.204 10.486 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.775 -15.998 9.555 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.129 -17.390 11.647 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.208 -18.815 10.630 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -3.887 -18.317 9.816 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.817 -16.960 10.923 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -3.838 -17.349 13.228 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -3.371 -18.927 13.870 1.00 60.21 H new ATOM 971 N ARG A 65 -6.829 -18.630 7.869 1.00 40.34 N ATOM 972 CA ARG A 65 -6.623 -19.453 6.692 1.00 13.52 C ATOM 973 C ARG A 65 -6.537 -18.608 5.423 1.00 14.24 C ATOM 974 O ARG A 65 -5.576 -18.708 4.663 1.00 44.41 O ATOM 975 CB ARG A 65 -7.771 -20.458 6.601 1.00 2.22 C ATOM 976 CG ARG A 65 -7.998 -21.029 5.216 1.00 23.32 C ATOM 977 CD ARG A 65 -9.085 -22.090 5.227 1.00 54.45 C ATOM 978 NE ARG A 65 -8.546 -23.448 5.366 1.00 65.22 N ATOM 979 CZ ARG A 65 -8.034 -24.164 4.358 1.00 14.34 C ATOM 980 NH1 ARG A 65 -7.938 -23.632 3.143 1.00 74.43 N ATOM 981 NH2 ARG A 65 -7.614 -25.407 4.569 1.00 73.25 N ATOM 0 H ARG A 65 -7.666 -18.870 8.400 1.00 40.34 H new ATOM 0 HA ARG A 65 -5.673 -19.979 6.782 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -7.574 -21.279 7.291 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -8.688 -19.974 6.935 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.276 -20.228 4.531 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.070 -21.460 4.842 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -9.774 -21.891 6.048 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -9.661 -22.024 4.304 1.00 54.45 H new ATOM 0 HE ARG A 65 -8.563 -23.874 6.292 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -8.255 -22.677 2.978 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -7.547 -24.179 2.376 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -7.682 -25.817 5.501 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -7.224 -25.951 3.799 1.00 73.25 H new ATOM 995 N ILE A 66 -7.541 -17.769 5.211 1.00 5.32 N ATOM 996 CA ILE A 66 -7.619 -16.951 4.002 1.00 74.32 C ATOM 997 C ILE A 66 -6.506 -15.902 3.961 1.00 34.13 C ATOM 998 O ILE A 66 -5.980 -15.586 2.889 1.00 70.50 O ATOM 999 CB ILE A 66 -9.008 -16.282 3.867 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.416 -15.597 5.185 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.045 -17.314 3.442 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -10.762 -14.901 5.130 1.00 42.21 C ATOM 0 H ILE A 66 -8.316 -17.634 5.860 1.00 5.32 H new ATOM 0 HA ILE A 66 -7.480 -17.617 3.151 1.00 74.32 H new ATOM 0 HB ILE A 66 -8.952 -15.512 3.098 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.437 -16.344 5.979 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.652 -14.867 5.454 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.019 -16.834 3.350 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -9.759 -17.743 2.482 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.100 -18.105 4.190 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -10.975 -14.444 6.097 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.741 -14.129 4.361 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.538 -15.629 4.893 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.140 -15.380 5.128 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.008 -14.464 5.246 1.00 71.01 C ATOM 1016 C GLU A 67 -3.704 -15.193 4.923 1.00 51.43 C ATOM 1017 O GLU A 67 -2.773 -14.608 4.368 1.00 55.34 O ATOM 1018 CB GLU A 67 -4.980 -13.835 6.638 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.146 -12.881 6.879 1.00 14.42 C ATOM 1020 CD GLU A 67 -6.156 -11.694 5.918 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -6.740 -11.812 4.816 1.00 43.23 O ATOM 1022 OE2 GLU A 67 -5.580 -10.640 6.261 1.00 24.22 O ATOM 0 H GLU A 67 -6.613 -15.577 6.010 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.121 -13.656 4.523 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -5.001 -14.625 7.389 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.042 -13.296 6.769 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.083 -13.429 6.780 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.100 -12.511 7.903 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.657 -16.481 5.253 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.493 -17.326 4.969 1.00 35.25 C ATOM 1031 C GLN A 68 -2.416 -17.711 3.485 1.00 3.20 C ATOM 1032 O GLN A 68 -1.518 -18.459 3.089 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.539 -18.616 5.812 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.275 -18.426 7.304 1.00 72.43 C ATOM 1035 CD GLN A 68 -0.821 -18.116 7.636 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.104 -17.482 6.862 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -0.371 -18.583 8.792 1.00 13.54 N ATOM 0 H GLN A 68 -4.419 -16.970 5.723 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.610 -16.742 5.227 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.519 -19.077 5.688 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.804 -19.317 5.415 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -2.903 -17.616 7.674 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.574 -19.330 7.835 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.994 -19.104 9.409 1.00 13.54 H new ATOM 0 HE22 GLN A 68 0.598 -18.421 9.065 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.365 -17.249 2.667 1.00 70.13 N ATOM 1047 CA LEU A 69 -3.370 -17.611 1.244 1.00 22.31 C ATOM 1048 C LEU A 69 -2.875 -16.479 0.343 1.00 33.43 C ATOM 1049 O LEU A 69 -1.825 -16.593 -0.289 1.00 63.24 O ATOM 1050 CB LEU A 69 -4.779 -18.022 0.810 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.339 -19.265 1.505 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -6.751 -19.544 1.019 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.432 -20.475 1.273 1.00 42.22 C ATOM 0 H LEU A 69 -4.127 -16.635 2.956 1.00 70.13 H new ATOM 0 HA LEU A 69 -2.679 -18.447 1.132 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -5.456 -17.187 0.993 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -4.773 -18.198 -0.266 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.373 -19.077 2.578 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.140 -20.431 1.520 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.389 -18.690 1.246 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -6.739 -19.712 -0.058 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.851 -21.346 1.777 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -4.358 -20.675 0.204 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.439 -20.268 1.673 1.00 42.22 H new ATOM 1065 N TRP A 70 -3.646 -15.397 0.275 1.00 4.00 N ATOM 1066 CA TRP A 70 -3.315 -14.262 -0.594 1.00 33.32 C ATOM 1067 C TRP A 70 -2.374 -13.302 0.116 1.00 14.11 C ATOM 1068 O TRP A 70 -1.293 -12.970 -0.378 1.00 5.44 O ATOM 1069 CB TRP A 70 -4.589 -13.533 -1.045 1.00 44.12 C ATOM 1070 CG TRP A 70 -4.333 -12.443 -2.049 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -4.036 -11.135 -1.784 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -4.350 -12.565 -3.478 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -3.865 -10.444 -2.956 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -4.053 -11.297 -4.009 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -4.588 -13.625 -4.359 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -3.985 -11.058 -5.379 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -4.521 -13.387 -5.720 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -4.221 -12.113 -6.218 1.00 22.44 C ATOM 0 H TRP A 70 -4.506 -15.278 0.810 1.00 4.00 H new ATOM 0 HA TRP A 70 -2.810 -14.647 -1.480 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -5.280 -14.258 -1.476 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -5.081 -13.104 -0.172 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -3.949 -10.708 -0.796 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -3.635 -9.453 -3.031 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -4.820 -14.611 -3.984 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -3.754 -10.076 -5.765 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -4.703 -14.197 -6.410 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -4.175 -11.960 -7.286 1.00 22.44 H new ATOM 1089 N THR A 71 -2.817 -12.866 1.282 1.00 54.12 N ATOM 1090 CA THR A 71 -2.096 -11.909 2.102 1.00 14.01 C ATOM 1091 C THR A 71 -0.829 -12.542 2.698 1.00 15.51 C ATOM 1092 O THR A 71 0.023 -11.847 3.251 1.00 20.13 O ATOM 1093 CB THR A 71 -3.026 -11.386 3.226 1.00 13.44 C ATOM 1094 OG1 THR A 71 -4.396 -11.463 2.785 1.00 21.02 O ATOM 1095 CG2 THR A 71 -2.701 -9.938 3.587 1.00 55.35 C ATOM 0 H THR A 71 -3.700 -13.171 1.691 1.00 54.12 H new ATOM 0 HA THR A 71 -1.786 -11.072 1.476 1.00 14.01 H new ATOM 0 HB THR A 71 -2.873 -12.005 4.110 1.00 13.44 H new ATOM 0 HG1 THR A 71 -4.981 -11.605 3.558 1.00 21.02 H new ATOM 0 HG21 THR A 71 -3.371 -9.601 4.378 1.00 55.35 H new ATOM 0 HG22 THR A 71 -1.669 -9.872 3.932 1.00 55.35 H new ATOM 0 HG23 THR A 71 -2.831 -9.306 2.708 1.00 55.35 H new ATOM 1103 N ASP A 72 -0.733 -13.873 2.575 1.00 23.54 N ATOM 1104 CA ASP A 72 0.334 -14.673 3.195 1.00 73.31 C ATOM 1105 C ASP A 72 1.725 -14.083 2.967 1.00 64.32 C ATOM 1106 O ASP A 72 2.635 -14.308 3.769 1.00 42.51 O ATOM 1107 CB ASP A 72 0.309 -16.110 2.657 1.00 14.44 C ATOM 1108 CG ASP A 72 1.157 -16.310 1.406 1.00 72.24 C ATOM 1109 OD1 ASP A 72 0.822 -15.742 0.347 1.00 33.45 O ATOM 1110 OD2 ASP A 72 2.155 -17.062 1.474 1.00 35.04 O ATOM 0 H ASP A 72 -1.398 -14.430 2.038 1.00 23.54 H new ATOM 0 HA ASP A 72 0.138 -14.666 4.267 1.00 73.31 H new ATOM 0 HB2 ASP A 72 0.661 -16.786 3.436 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -0.721 -16.388 2.435 1.00 14.44 H new