USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 58 THR OG1 : rot 160:sc= -0.45 USER MOD Set 1.2: A 60 GLN : amide:sc= -4.09! K(o=-4.5!,f=0.026) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.092) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 37 TYR OH : rot 180:sc= 0.306 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= 0.00415 USER MOD Single : A 59 LYS NZ :NH3+ -164:sc= -0.0771 (180deg=-0.357) USER MOD Single : A 61 GLN : amide:sc= 0.264 K(o=0.26,f=-4!) USER MOD Single : A 62 CYS SG : rot 70:sc= -5.29! USER MOD Single : A 64 GLN : amide:sc= -0.92 K(o=-0.92,f=0) USER MOD Single : A 68 GLN : amide:sc= -1.08 K(o=-1.1,f=-5.5!) USER MOD Single : A 71 THR OG1 : rot -174:sc= 0.00953 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -17.997 -23.003 15.595 1.00 21.21 N ATOM 364 CA LEU A 26 -17.189 -23.138 14.384 1.00 15.43 C ATOM 365 C LEU A 26 -17.485 -22.001 13.414 1.00 11.11 C ATOM 366 O LEU A 26 -18.511 -21.319 13.521 1.00 33.23 O ATOM 367 CB LEU A 26 -17.442 -24.488 13.688 1.00 3.44 C ATOM 368 CG LEU A 26 -16.815 -25.726 14.353 1.00 42.43 C ATOM 369 CD1 LEU A 26 -15.305 -25.568 14.483 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.451 -26.007 15.713 1.00 21.13 C ATOM 0 HA LEU A 26 -16.142 -23.094 14.683 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.519 -24.643 13.623 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.068 -24.422 12.666 1.00 3.44 H new ATOM 0 HG LEU A 26 -17.013 -26.583 13.710 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -14.886 -26.456 14.956 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -14.866 -25.442 13.493 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -15.082 -24.693 15.093 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.986 -26.887 16.157 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -17.302 -25.149 16.368 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -18.519 -26.186 15.585 1.00 21.13 H new ATOM 382 N TYR A 27 -16.579 -21.809 12.467 1.00 5.01 N ATOM 383 CA TYR A 27 -16.709 -20.771 11.455 1.00 1.23 C ATOM 384 C TYR A 27 -16.389 -21.324 10.071 1.00 21.45 C ATOM 385 O TYR A 27 -15.583 -22.251 9.926 1.00 35.30 O ATOM 386 CB TYR A 27 -15.782 -19.584 11.772 1.00 52.12 C ATOM 387 CG TYR A 27 -16.317 -18.653 12.846 1.00 2.32 C ATOM 388 CD1 TYR A 27 -16.271 -19.005 14.190 1.00 64.22 C ATOM 389 CD2 TYR A 27 -16.874 -17.424 12.508 1.00 22.21 C ATOM 390 CE1 TYR A 27 -16.767 -18.161 15.166 1.00 54.23 C ATOM 391 CE2 TYR A 27 -17.369 -16.574 13.476 1.00 1.01 C ATOM 392 CZ TYR A 27 -17.314 -16.947 14.803 1.00 13.21 C ATOM 393 OH TYR A 27 -17.812 -16.105 15.769 1.00 30.44 O ATOM 0 H TYR A 27 -15.731 -22.369 12.378 1.00 5.01 H new ATOM 0 HA TYR A 27 -17.742 -20.422 11.463 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -14.812 -19.968 12.088 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -15.616 -19.012 10.859 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -15.841 -19.953 14.476 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -16.920 -17.130 11.470 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -16.727 -18.450 16.206 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -17.797 -15.623 13.196 1.00 1.01 H new ATOM 0 HH TYR A 27 -18.160 -15.292 15.347 1.00 30.44 H new ATOM 403 N PHE A 28 -17.052 -20.754 9.074 1.00 71.32 N ATOM 404 CA PHE A 28 -16.767 -21.016 7.670 1.00 10.14 C ATOM 405 C PHE A 28 -16.323 -19.728 7.011 1.00 42.44 C ATOM 406 O PHE A 28 -16.555 -18.641 7.543 1.00 44.14 O ATOM 407 CB PHE A 28 -18.015 -21.546 6.936 1.00 40.34 C ATOM 408 CG PHE A 28 -18.025 -23.034 6.719 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.889 -23.692 6.280 1.00 65.42 C ATOM 410 CD2 PHE A 28 -19.173 -23.774 6.940 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.904 -25.053 6.070 1.00 62.14 C ATOM 412 CE2 PHE A 28 -19.185 -25.142 6.732 1.00 21.32 C ATOM 413 CZ PHE A 28 -18.051 -25.776 6.298 1.00 60.33 C ATOM 0 H PHE A 28 -17.812 -20.089 9.219 1.00 71.32 H new ATOM 0 HA PHE A 28 -15.984 -21.772 7.612 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.902 -21.269 7.506 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.090 -21.050 5.968 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.983 -23.133 6.101 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -20.071 -23.278 7.279 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -16.012 -25.554 5.725 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -20.087 -25.709 6.911 1.00 21.32 H new ATOM 0 HZ PHE A 28 -18.058 -26.844 6.135 1.00 60.33 H new ATOM 423 N VAL A 29 -15.695 -19.841 5.857 1.00 31.31 N ATOM 424 CA VAL A 29 -15.399 -18.677 5.052 1.00 3.35 C ATOM 425 C VAL A 29 -16.529 -18.508 4.046 1.00 63.31 C ATOM 426 O VAL A 29 -17.081 -19.498 3.572 1.00 22.10 O ATOM 427 CB VAL A 29 -14.041 -18.829 4.326 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.777 -17.651 3.397 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.904 -18.999 5.337 1.00 71.30 C ATOM 0 H VAL A 29 -15.381 -20.726 5.458 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.322 -17.796 5.689 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.086 -19.728 3.712 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.816 -17.787 2.901 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.567 -17.594 2.648 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.759 -16.728 3.976 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.958 -19.104 4.806 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.861 -18.124 5.986 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.083 -19.890 5.940 1.00 71.30 H new ATOM 439 N VAL A 30 -16.914 -17.276 3.756 1.00 64.44 N ATOM 440 CA VAL A 30 -18.000 -17.021 2.817 1.00 74.31 C ATOM 441 C VAL A 30 -17.638 -15.911 1.846 1.00 41.10 C ATOM 442 O VAL A 30 -16.776 -15.074 2.126 1.00 44.12 O ATOM 443 CB VAL A 30 -19.325 -16.658 3.530 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.826 -17.832 4.363 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.165 -15.404 4.386 1.00 64.13 C ATOM 0 H VAL A 30 -16.493 -16.437 4.155 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.150 -17.952 2.269 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.072 -16.441 2.766 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.758 -17.557 4.856 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.998 -18.691 3.714 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -19.080 -18.089 5.115 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.112 -15.174 4.874 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.399 -15.575 5.142 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -18.870 -14.567 3.753 1.00 64.13 H new ATOM 455 N ARG A 31 -18.300 -15.926 0.702 1.00 74.21 N ATOM 456 CA ARG A 31 -18.084 -14.924 -0.336 1.00 61.34 C ATOM 457 C ARG A 31 -19.339 -14.794 -1.189 1.00 65.32 C ATOM 458 O ARG A 31 -20.145 -15.730 -1.254 1.00 35.24 O ATOM 459 CB ARG A 31 -16.903 -15.346 -1.225 1.00 41.42 C ATOM 460 CG ARG A 31 -17.168 -16.650 -1.974 1.00 24.13 C ATOM 461 CD ARG A 31 -15.988 -17.103 -2.828 1.00 34.43 C ATOM 462 NE ARG A 31 -16.339 -18.283 -3.621 1.00 52.03 N ATOM 463 CZ ARG A 31 -15.475 -19.180 -4.093 1.00 70.33 C ATOM 464 NH1 ARG A 31 -14.175 -19.083 -3.837 1.00 13.04 N ATOM 465 NH2 ARG A 31 -15.930 -20.195 -4.814 1.00 53.34 N ATOM 0 H ARG A 31 -19.000 -16.628 0.464 1.00 74.21 H new ATOM 0 HA ARG A 31 -17.861 -13.965 0.131 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -16.694 -14.554 -1.944 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.012 -15.460 -0.608 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.409 -17.432 -1.254 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -18.043 -16.524 -2.612 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.681 -16.293 -3.490 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -15.136 -17.331 -2.187 1.00 34.43 H new ATOM 0 HE ARG A 31 -17.327 -18.430 -3.829 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.823 -18.312 -3.270 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -13.529 -19.780 -4.207 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -16.929 -20.281 -5.000 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -15.281 -20.890 -5.183 1.00 53.34 H new ATOM 479 N ASN A 32 -19.525 -13.637 -1.821 1.00 2.23 N ATOM 480 CA ASN A 32 -20.548 -13.501 -2.856 1.00 31.43 C ATOM 481 C ASN A 32 -20.216 -12.357 -3.799 1.00 1.13 C ATOM 482 O ASN A 32 -19.828 -11.285 -3.352 1.00 32.34 O ATOM 483 CB ASN A 32 -21.920 -13.233 -2.214 1.00 44.45 C ATOM 484 CG ASN A 32 -22.013 -11.859 -1.557 1.00 22.14 C ATOM 485 OD1 ASN A 32 -22.583 -10.922 -2.121 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.417 -11.713 -0.383 1.00 21.21 N ATOM 0 H ASN A 32 -18.988 -12.789 -1.638 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.578 -14.433 -3.420 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.694 -13.318 -2.976 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.122 -14.001 -1.467 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -21.421 -10.805 0.081 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -20.954 -12.509 0.057 1.00 21.21 H new ATOM 493 N ASN A 33 -20.452 -12.590 -5.094 1.00 42.50 N ATOM 494 CA ASN A 33 -20.344 -11.583 -6.171 1.00 1.24 C ATOM 495 C ASN A 33 -19.215 -10.539 -6.001 1.00 14.24 C ATOM 496 O ASN A 33 -19.194 -9.537 -6.722 1.00 32.20 O ATOM 497 CB ASN A 33 -21.691 -10.857 -6.319 1.00 73.12 C ATOM 498 CG ASN A 33 -22.786 -11.755 -6.874 1.00 2.33 C ATOM 499 OD1 ASN A 33 -23.511 -12.413 -6.126 1.00 42.53 O ATOM 500 ND2 ASN A 33 -22.913 -11.794 -8.192 1.00 65.15 N ATOM 0 H ASN A 33 -20.732 -13.508 -5.439 1.00 42.50 H new ATOM 0 HA ASN A 33 -20.079 -12.145 -7.066 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.000 -10.473 -5.347 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.565 -9.997 -6.976 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -23.629 -12.382 -8.618 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -22.295 -11.236 -8.781 1.00 65.15 H new ATOM 507 N GLU A 34 -18.275 -10.768 -5.083 1.00 12.12 N ATOM 508 CA GLU A 34 -17.289 -9.745 -4.718 1.00 15.25 C ATOM 509 C GLU A 34 -15.864 -10.117 -5.143 1.00 55.43 C ATOM 510 O GLU A 34 -15.059 -9.240 -5.463 1.00 11.43 O ATOM 511 CB GLU A 34 -17.353 -9.487 -3.201 1.00 31.40 C ATOM 512 CG GLU A 34 -17.032 -10.706 -2.341 1.00 45.21 C ATOM 513 CD GLU A 34 -17.310 -10.467 -0.866 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.722 -9.522 -0.291 1.00 52.32 O ATOM 515 OE2 GLU A 34 -18.115 -11.223 -0.279 1.00 70.25 O ATOM 0 H GLU A 34 -18.174 -11.649 -4.579 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.544 -8.834 -5.259 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.656 -8.687 -2.951 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.351 -9.131 -2.947 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.622 -11.555 -2.686 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -15.983 -10.973 -2.471 1.00 45.21 H new ATOM 522 N GLY A 35 -15.554 -11.412 -5.147 1.00 13.30 N ATOM 523 CA GLY A 35 -14.192 -11.855 -5.432 1.00 3.53 C ATOM 524 C GLY A 35 -13.269 -11.709 -4.230 1.00 21.20 C ATOM 525 O GLY A 35 -12.061 -11.940 -4.327 1.00 11.05 O ATOM 0 H GLY A 35 -16.218 -12.163 -4.959 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.211 -12.898 -5.747 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.792 -11.277 -6.266 1.00 3.53 H new ATOM 529 N GLN A 36 -13.850 -11.319 -3.097 1.00 72.42 N ATOM 530 CA GLN A 36 -13.125 -11.153 -1.837 1.00 74.31 C ATOM 531 C GLN A 36 -13.731 -12.075 -0.778 1.00 21.04 C ATOM 532 O GLN A 36 -14.736 -12.738 -1.040 1.00 51.11 O ATOM 533 CB GLN A 36 -13.164 -9.688 -1.380 1.00 41.20 C ATOM 534 CG GLN A 36 -12.530 -8.729 -2.383 1.00 14.33 C ATOM 535 CD GLN A 36 -12.543 -7.284 -1.921 1.00 24.11 C ATOM 536 OE1 GLN A 36 -12.474 -6.993 -0.724 1.00 61.54 O ATOM 537 NE2 GLN A 36 -12.638 -6.367 -2.870 1.00 51.11 N ATOM 0 H GLN A 36 -14.845 -11.107 -3.026 1.00 72.42 H new ATOM 0 HA GLN A 36 -12.080 -11.424 -1.984 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -14.200 -9.394 -1.211 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -12.647 -9.598 -0.424 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -11.500 -9.035 -2.567 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -13.060 -8.805 -3.333 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -12.693 -6.650 -3.849 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -12.656 -5.378 -2.623 1.00 51.11 H new ATOM 546 N TYR A 37 -13.115 -12.143 0.403 1.00 44.03 N ATOM 547 CA TYR A 37 -13.510 -13.134 1.407 1.00 31.33 C ATOM 548 C TYR A 37 -13.923 -12.525 2.740 1.00 72.14 C ATOM 549 O TYR A 37 -13.398 -11.497 3.177 1.00 73.10 O ATOM 550 CB TYR A 37 -12.381 -14.144 1.625 1.00 65.43 C ATOM 551 CG TYR A 37 -12.307 -15.171 0.523 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.324 -16.099 0.379 1.00 60.30 C ATOM 553 CD2 TYR A 37 -11.254 -15.196 -0.382 1.00 24.31 C ATOM 554 CE1 TYR A 37 -13.297 -17.034 -0.635 1.00 72.34 C ATOM 555 CE2 TYR A 37 -11.221 -16.125 -1.406 1.00 24.44 C ATOM 556 CZ TYR A 37 -12.246 -17.042 -1.525 1.00 11.32 C ATOM 557 OH TYR A 37 -12.226 -17.964 -2.546 1.00 0.35 O ATOM 0 H TYR A 37 -12.349 -11.532 0.687 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.393 -13.634 1.008 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.431 -13.614 1.688 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.529 -14.649 2.579 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -14.152 -16.091 1.072 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.451 -14.481 -0.285 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -14.095 -17.755 -0.730 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -10.400 -16.133 -2.107 1.00 24.44 H new ATOM 0 HH TYR A 37 -11.418 -17.836 -3.086 1.00 0.35 H new ATOM 567 N SER A 38 -14.881 -13.194 3.371 1.00 71.15 N ATOM 568 CA SER A 38 -15.301 -12.899 4.730 1.00 73.51 C ATOM 569 C SER A 38 -15.530 -14.218 5.469 1.00 12.10 C ATOM 570 O SER A 38 -15.326 -15.288 4.894 1.00 11.10 O ATOM 571 CB SER A 38 -16.578 -12.045 4.721 1.00 52.44 C ATOM 572 OG SER A 38 -16.375 -10.831 4.017 1.00 71.45 O ATOM 0 H SER A 38 -15.393 -13.966 2.945 1.00 71.15 H new ATOM 0 HA SER A 38 -14.527 -12.328 5.243 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.391 -12.605 4.259 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.882 -11.829 5.745 1.00 52.44 H new ATOM 0 HG SER A 38 -17.203 -10.306 4.024 1.00 71.45 H new ATOM 578 N VAL A 39 -15.936 -14.152 6.734 1.00 63.03 N ATOM 579 CA VAL A 39 -16.201 -15.363 7.516 1.00 5.30 C ATOM 580 C VAL A 39 -17.629 -15.369 8.051 1.00 14.12 C ATOM 581 O VAL A 39 -18.285 -14.326 8.119 1.00 3.12 O ATOM 582 CB VAL A 39 -15.195 -15.536 8.681 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.783 -15.751 8.131 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.241 -14.341 9.635 1.00 24.42 C ATOM 0 H VAL A 39 -16.089 -13.280 7.240 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.075 -16.208 6.839 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.480 -16.419 9.253 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.084 -15.871 8.959 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -13.767 -16.646 7.510 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.491 -14.889 7.532 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.524 -14.492 10.442 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -14.989 -13.431 9.091 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.243 -14.248 10.053 1.00 24.42 H new ATOM 594 N TRP A 40 -18.095 -16.552 8.436 1.00 31.10 N ATOM 595 CA TRP A 40 -19.483 -16.763 8.836 1.00 74.31 C ATOM 596 C TRP A 40 -19.536 -17.817 9.941 1.00 25.31 C ATOM 597 O TRP A 40 -18.625 -18.635 10.059 1.00 1.51 O ATOM 598 CB TRP A 40 -20.286 -17.222 7.610 1.00 25.04 C ATOM 599 CG TRP A 40 -21.779 -17.165 7.759 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.635 -18.220 7.904 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.594 -15.986 7.745 1.00 63.34 C ATOM 602 NE1 TRP A 40 -23.931 -17.770 7.969 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.930 -16.403 7.880 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.323 -14.619 7.630 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.993 -15.508 7.899 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.379 -13.728 7.654 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.700 -14.176 7.786 1.00 71.21 C ATOM 0 H TRP A 40 -17.521 -17.394 8.480 1.00 31.10 H new ATOM 0 HA TRP A 40 -19.914 -15.838 9.219 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -19.999 -16.606 6.758 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.000 -18.247 7.373 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.336 -19.256 7.959 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -24.759 -18.358 8.067 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.308 -14.266 7.524 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.012 -15.851 7.999 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.183 -12.669 7.570 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.504 -13.455 7.799 1.00 71.21 H new ATOM 618 N MET A 41 -20.595 -17.797 10.743 1.00 15.53 N ATOM 619 CA MET A 41 -20.726 -18.721 11.872 1.00 1.22 C ATOM 620 C MET A 41 -21.350 -20.039 11.396 1.00 72.33 C ATOM 621 O MET A 41 -22.165 -20.043 10.466 1.00 71.32 O ATOM 622 CB MET A 41 -21.578 -18.065 12.975 1.00 42.31 C ATOM 623 CG MET A 41 -21.179 -18.463 14.390 1.00 31.15 C ATOM 624 SD MET A 41 -22.073 -17.524 15.646 1.00 32.11 S ATOM 625 CE MET A 41 -21.254 -18.076 17.142 1.00 73.30 C ATOM 0 H MET A 41 -21.378 -17.152 10.635 1.00 15.53 H new ATOM 0 HA MET A 41 -19.742 -18.944 12.285 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.504 -16.982 12.880 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.624 -18.329 12.816 1.00 42.31 H new ATOM 0 HG2 MET A 41 -21.368 -19.527 14.532 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.108 -18.310 14.519 1.00 31.15 H new ATOM 0 HE1 MET A 41 -21.699 -17.581 18.005 1.00 73.30 H new ATOM 0 HE2 MET A 41 -21.370 -19.155 17.243 1.00 73.30 H new ATOM 0 HE3 MET A 41 -20.194 -17.828 17.089 1.00 73.30 H new ATOM 635 N ASP A 42 -20.963 -21.155 12.019 1.00 51.30 N ATOM 636 CA ASP A 42 -21.399 -22.482 11.562 1.00 11.42 C ATOM 637 C ASP A 42 -22.882 -22.711 11.841 1.00 34.45 C ATOM 638 O ASP A 42 -23.472 -22.069 12.718 1.00 34.15 O ATOM 639 CB ASP A 42 -20.575 -23.602 12.224 1.00 70.44 C ATOM 640 CG ASP A 42 -21.099 -24.009 13.601 1.00 62.11 C ATOM 641 OD1 ASP A 42 -20.705 -23.387 14.611 1.00 62.33 O ATOM 642 OD2 ASP A 42 -21.908 -24.961 13.679 1.00 14.52 O ATOM 0 H ASP A 42 -20.353 -21.169 12.836 1.00 51.30 H new ATOM 0 HA ASP A 42 -21.236 -22.512 10.485 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.573 -24.475 11.572 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -19.540 -23.273 12.320 1.00 70.44 H new ATOM 647 N GLY A 43 -23.476 -23.623 11.075 1.00 43.50 N ATOM 648 CA GLY A 43 -24.865 -24.000 11.278 1.00 3.14 C ATOM 649 C GLY A 43 -25.831 -22.871 10.970 1.00 31.24 C ATOM 650 O GLY A 43 -27.023 -22.967 11.267 1.00 3.04 O ATOM 0 H GLY A 43 -23.014 -24.112 10.309 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.101 -24.856 10.646 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.003 -24.319 12.311 1.00 3.14 H new ATOM 654 N ARG A 44 -25.319 -21.802 10.370 1.00 4.12 N ATOM 655 CA ARG A 44 -26.117 -20.622 10.062 1.00 32.44 C ATOM 656 C ARG A 44 -26.270 -20.479 8.549 1.00 64.22 C ATOM 657 O ARG A 44 -25.283 -20.288 7.833 1.00 52.23 O ATOM 658 CB ARG A 44 -25.450 -19.378 10.670 1.00 0.23 C ATOM 659 CG ARG A 44 -26.273 -18.102 10.543 1.00 25.34 C ATOM 660 CD ARG A 44 -25.606 -16.932 11.263 1.00 30.41 C ATOM 661 NE ARG A 44 -26.431 -15.724 11.219 1.00 65.32 N ATOM 662 CZ ARG A 44 -27.268 -15.348 12.192 1.00 41.11 C ATOM 663 NH1 ARG A 44 -27.381 -16.074 13.297 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.973 -14.235 12.064 1.00 23.54 N ATOM 0 H ARG A 44 -24.342 -21.729 10.084 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.112 -20.727 10.495 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -25.252 -19.565 11.725 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -24.485 -19.224 10.187 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -26.404 -17.855 9.489 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -27.268 -18.266 10.958 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -25.416 -17.205 12.301 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -24.638 -16.728 10.805 1.00 30.41 H new ATOM 0 HE ARG A 44 -26.363 -15.130 10.392 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -26.828 -16.924 13.408 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -28.021 -15.782 14.036 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -27.878 -13.665 11.224 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -28.612 -13.948 12.806 1.00 23.54 H new ATOM 678 N SER A 45 -27.506 -20.584 8.074 1.00 20.53 N ATOM 679 CA SER A 45 -27.799 -20.554 6.644 1.00 5.15 C ATOM 680 C SER A 45 -27.485 -19.195 6.023 1.00 72.32 C ATOM 681 O SER A 45 -27.490 -18.163 6.702 1.00 4.10 O ATOM 682 CB SER A 45 -29.267 -20.921 6.410 1.00 43.33 C ATOM 683 OG SER A 45 -29.564 -22.196 6.965 1.00 24.12 O ATOM 0 H SER A 45 -28.330 -20.692 8.665 1.00 20.53 H new ATOM 0 HA SER A 45 -27.156 -21.287 6.156 1.00 5.15 H new ATOM 0 HB2 SER A 45 -29.911 -20.165 6.859 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.479 -20.927 5.341 1.00 43.33 H new ATOM 0 HG SER A 45 -30.507 -22.410 6.806 1.00 24.12 H new ATOM 689 N LEU A 46 -27.216 -19.219 4.722 1.00 30.11 N ATOM 690 CA LEU A 46 -26.840 -18.031 3.968 1.00 41.30 C ATOM 691 C LEU A 46 -27.943 -17.628 2.986 1.00 52.25 C ATOM 692 O LEU A 46 -28.727 -18.472 2.544 1.00 65.25 O ATOM 693 CB LEU A 46 -25.540 -18.301 3.201 1.00 31.30 C ATOM 694 CG LEU A 46 -24.257 -18.261 4.043 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.063 -18.731 3.227 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.014 -16.850 4.575 1.00 11.43 C ATOM 0 H LEU A 46 -27.253 -20.069 4.159 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.693 -17.211 4.671 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.614 -19.281 2.729 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.452 -17.567 2.400 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.382 -18.937 4.889 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.164 -18.695 3.843 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.232 -19.754 2.891 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.936 -18.081 2.361 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.101 -16.838 5.170 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -23.911 -16.158 3.739 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -24.856 -16.545 5.196 1.00 11.43 H new ATOM 708 N PRO A 47 -28.022 -16.327 2.647 1.00 40.22 N ATOM 709 CA PRO A 47 -28.951 -15.832 1.634 1.00 35.22 C ATOM 710 C PRO A 47 -28.422 -16.059 0.212 1.00 3.22 C ATOM 711 O PRO A 47 -27.207 -16.213 0.000 1.00 43.43 O ATOM 712 CB PRO A 47 -29.058 -14.337 1.959 1.00 55.23 C ATOM 713 CG PRO A 47 -27.750 -13.981 2.586 1.00 33.22 C ATOM 714 CD PRO A 47 -27.220 -15.238 3.243 1.00 72.34 C ATOM 0 HA PRO A 47 -29.912 -16.347 1.657 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -29.236 -13.749 1.058 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -29.887 -14.139 2.638 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.050 -13.613 1.836 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -27.878 -13.186 3.321 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.157 -15.373 3.045 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.340 -15.202 4.326 1.00 72.34 H new ATOM 722 N ALA A 48 -29.342 -16.071 -0.755 1.00 24.10 N ATOM 723 CA ALA A 48 -29.013 -16.357 -2.150 1.00 45.31 C ATOM 724 C ALA A 48 -27.855 -15.491 -2.633 1.00 10.30 C ATOM 725 O ALA A 48 -27.847 -14.275 -2.433 1.00 50.42 O ATOM 726 CB ALA A 48 -30.233 -16.146 -3.036 1.00 71.43 C ATOM 0 H ALA A 48 -30.331 -15.883 -0.593 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.704 -17.400 -2.214 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -29.972 -16.363 -4.072 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.034 -16.812 -2.716 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -30.567 -15.112 -2.955 1.00 71.43 H new ATOM 732 N GLY A 49 -26.877 -16.132 -3.256 1.00 61.20 N ATOM 733 CA GLY A 49 -25.700 -15.430 -3.729 1.00 60.31 C ATOM 734 C GLY A 49 -24.492 -15.715 -2.860 1.00 71.01 C ATOM 735 O GLY A 49 -23.369 -15.807 -3.360 1.00 13.20 O ATOM 0 H GLY A 49 -26.878 -17.135 -3.444 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -25.488 -15.726 -4.756 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -25.896 -14.358 -3.740 1.00 60.31 H new ATOM 739 N TRP A 50 -24.723 -15.869 -1.554 1.00 52.24 N ATOM 740 CA TRP A 50 -23.641 -16.153 -0.615 1.00 31.12 C ATOM 741 C TRP A 50 -23.275 -17.631 -0.666 1.00 32.34 C ATOM 742 O TRP A 50 -24.154 -18.493 -0.756 1.00 34.24 O ATOM 743 CB TRP A 50 -24.041 -15.760 0.814 1.00 51.44 C ATOM 744 CG TRP A 50 -24.135 -14.277 1.033 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.012 -13.408 0.449 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.318 -13.492 1.909 1.00 52.50 C ATOM 747 NE1 TRP A 50 -24.791 -12.133 0.911 1.00 1.04 N ATOM 748 CE2 TRP A 50 -23.756 -12.160 1.807 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.260 -13.791 2.771 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.170 -11.126 2.535 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.679 -12.765 3.491 1.00 43.03 C ATOM 752 CH2 TRP A 50 -22.136 -11.447 3.371 1.00 53.43 C ATOM 0 H TRP A 50 -25.647 -15.802 -1.126 1.00 52.24 H new ATOM 0 HA TRP A 50 -22.773 -15.561 -0.905 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -25.004 -16.214 1.049 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.314 -16.175 1.512 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -25.769 -13.683 -0.271 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -25.313 -11.302 0.632 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.903 -14.805 2.873 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -23.520 -10.108 2.442 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.858 -12.983 4.158 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.663 -10.668 3.950 1.00 53.43 H new ATOM 763 N GLU A 51 -21.980 -17.920 -0.618 1.00 31.52 N ATOM 764 CA GLU A 51 -21.501 -19.296 -0.657 1.00 65.54 C ATOM 765 C GLU A 51 -20.374 -19.491 0.347 1.00 44.41 C ATOM 766 O GLU A 51 -19.663 -18.535 0.693 1.00 23.22 O ATOM 767 CB GLU A 51 -21.039 -19.660 -2.074 1.00 21.21 C ATOM 768 CG GLU A 51 -19.867 -18.824 -2.567 1.00 31.04 C ATOM 769 CD GLU A 51 -19.615 -18.981 -4.058 1.00 61.44 C ATOM 770 OE1 GLU A 51 -20.287 -18.289 -4.854 1.00 2.31 O ATOM 771 OE2 GLU A 51 -18.742 -19.791 -4.441 1.00 74.23 O ATOM 0 H GLU A 51 -21.242 -17.219 -0.552 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.320 -19.961 -0.384 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.758 -20.713 -2.096 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.876 -19.539 -2.762 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -20.057 -17.774 -2.344 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.968 -19.109 -2.020 1.00 31.04 H new ATOM 778 N THR A 52 -20.229 -20.730 0.799 1.00 32.54 N ATOM 779 CA THR A 52 -19.266 -21.095 1.833 1.00 63.35 C ATOM 780 C THR A 52 -17.987 -21.674 1.227 1.00 21.15 C ATOM 781 O THR A 52 -17.966 -22.093 0.066 1.00 10.23 O ATOM 782 CB THR A 52 -19.879 -22.121 2.815 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.513 -23.181 2.082 1.00 14.24 O ATOM 784 CG2 THR A 52 -20.894 -21.465 3.747 1.00 41.04 C ATOM 0 H THR A 52 -20.780 -21.517 0.456 1.00 32.54 H new ATOM 0 HA THR A 52 -19.013 -20.183 2.374 1.00 63.35 H new ATOM 0 HB THR A 52 -19.070 -22.525 3.424 1.00 43.32 H new ATOM 0 HG1 THR A 52 -20.898 -23.828 2.709 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.305 -22.215 4.423 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.403 -20.683 4.327 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.700 -21.028 3.157 1.00 41.04 H new ATOM 792 N VAL A 53 -16.933 -21.702 2.038 1.00 23.41 N ATOM 793 CA VAL A 53 -15.607 -22.161 1.624 1.00 22.34 C ATOM 794 C VAL A 53 -14.755 -22.476 2.855 1.00 44.25 C ATOM 795 O VAL A 53 -14.933 -21.872 3.926 1.00 74.21 O ATOM 796 CB VAL A 53 -14.867 -21.129 0.712 1.00 51.30 C ATOM 797 CG1 VAL A 53 -15.081 -21.443 -0.770 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.316 -19.704 1.014 1.00 31.43 C ATOM 0 H VAL A 53 -16.974 -21.404 3.012 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.753 -23.064 1.031 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.802 -21.211 0.932 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.554 -20.707 -1.378 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.696 -22.439 -0.990 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -16.146 -21.407 -0.999 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.784 -19.009 0.364 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.388 -19.616 0.839 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.097 -19.467 2.055 1.00 31.43 H new ATOM 808 N GLY A 54 -13.841 -23.430 2.692 1.00 3.04 N ATOM 809 CA GLY A 54 -13.006 -23.875 3.792 1.00 22.23 C ATOM 810 C GLY A 54 -13.656 -25.012 4.559 1.00 33.01 C ATOM 811 O GLY A 54 -14.663 -25.570 4.115 1.00 72.20 O ATOM 0 H GLY A 54 -13.664 -23.906 1.807 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -12.039 -24.200 3.408 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.817 -23.041 4.467 1.00 22.23 H new ATOM 815 N GLU A 55 -13.071 -25.363 5.695 1.00 4.43 N ATOM 816 CA GLU A 55 -13.626 -26.349 6.589 1.00 31.03 C ATOM 817 C GLU A 55 -14.179 -25.636 7.819 1.00 24.14 C ATOM 818 O GLU A 55 -13.696 -24.557 8.175 1.00 23.13 O ATOM 819 CB GLU A 55 -12.542 -27.352 7.006 1.00 24.22 C ATOM 820 CG GLU A 55 -11.483 -26.802 7.972 1.00 31.31 C ATOM 821 CD GLU A 55 -10.494 -25.842 7.323 1.00 15.13 C ATOM 822 OE1 GLU A 55 -10.800 -24.635 7.223 1.00 54.04 O ATOM 823 OE2 GLU A 55 -9.400 -26.296 6.922 1.00 72.41 O ATOM 0 H GLU A 55 -12.190 -24.963 6.018 1.00 4.43 H new ATOM 0 HA GLU A 55 -14.425 -26.894 6.087 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -13.024 -28.212 7.471 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -12.040 -27.715 6.109 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.985 -26.290 8.793 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -10.933 -27.637 8.406 1.00 31.31 H new ATOM 830 N PRO A 56 -15.207 -26.197 8.482 1.00 15.13 N ATOM 831 CA PRO A 56 -15.725 -25.608 9.707 1.00 1.52 C ATOM 832 C PRO A 56 -14.672 -25.675 10.804 1.00 72.40 C ATOM 833 O PRO A 56 -14.392 -26.742 11.359 1.00 53.12 O ATOM 834 CB PRO A 56 -16.958 -26.452 10.046 1.00 31.21 C ATOM 835 CG PRO A 56 -16.789 -27.732 9.294 1.00 3.01 C ATOM 836 CD PRO A 56 -15.933 -27.420 8.092 1.00 64.45 C ATOM 0 HA PRO A 56 -15.981 -24.554 9.602 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.026 -26.634 11.119 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.875 -25.942 9.751 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -16.316 -28.489 9.920 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.756 -28.131 8.987 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -15.247 -28.237 7.867 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -16.539 -27.258 7.201 1.00 64.45 H new ATOM 844 N ALA A 57 -14.074 -24.532 11.086 1.00 33.55 N ATOM 845 CA ALA A 57 -12.928 -24.454 11.982 1.00 55.44 C ATOM 846 C ALA A 57 -13.061 -23.268 12.920 1.00 31.23 C ATOM 847 O ALA A 57 -13.938 -22.425 12.746 1.00 52.10 O ATOM 848 CB ALA A 57 -11.633 -24.350 11.176 1.00 52.45 C ATOM 0 H ALA A 57 -14.366 -23.633 10.703 1.00 33.55 H new ATOM 0 HA ALA A 57 -12.897 -25.364 12.581 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -10.784 -24.292 11.857 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.529 -25.229 10.540 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.662 -23.454 10.555 1.00 52.45 H new ATOM 854 N THR A 58 -12.191 -23.225 13.916 1.00 61.34 N ATOM 855 CA THR A 58 -12.160 -22.131 14.875 1.00 41.54 C ATOM 856 C THR A 58 -11.964 -20.784 14.171 1.00 53.23 C ATOM 857 O THR A 58 -11.347 -20.712 13.103 1.00 72.34 O ATOM 858 CB THR A 58 -11.031 -22.352 15.913 1.00 32.00 C ATOM 859 OG1 THR A 58 -10.900 -21.206 16.758 1.00 12.31 O ATOM 860 CG2 THR A 58 -9.695 -22.647 15.240 1.00 4.31 C ATOM 0 H THR A 58 -11.488 -23.945 14.083 1.00 61.34 H new ATOM 0 HA THR A 58 -13.120 -22.113 15.391 1.00 41.54 H new ATOM 0 HB THR A 58 -11.307 -23.219 16.514 1.00 32.00 H new ATOM 0 HG1 THR A 58 -10.435 -21.459 17.583 1.00 12.31 H new ATOM 0 HG21 THR A 58 -8.929 -22.796 16.001 1.00 4.31 H new ATOM 0 HG22 THR A 58 -9.784 -23.548 14.634 1.00 4.31 H new ATOM 0 HG23 THR A 58 -9.415 -21.808 14.603 1.00 4.31 H new ATOM 868 N LYS A 59 -12.490 -19.725 14.789 1.00 20.01 N ATOM 869 CA LYS A 59 -12.383 -18.360 14.268 1.00 44.32 C ATOM 870 C LYS A 59 -10.939 -18.044 13.883 1.00 75.31 C ATOM 871 O LYS A 59 -10.675 -17.498 12.810 1.00 55.41 O ATOM 872 CB LYS A 59 -12.878 -17.362 15.329 1.00 22.43 C ATOM 873 CG LYS A 59 -12.748 -15.893 14.930 1.00 75.31 C ATOM 874 CD LYS A 59 -13.637 -15.534 13.743 1.00 22.03 C ATOM 875 CE LYS A 59 -13.568 -14.043 13.420 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.009 -13.200 14.563 1.00 44.44 N ATOM 0 H LYS A 59 -13.004 -19.790 15.668 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.003 -18.274 13.375 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -13.924 -17.574 15.548 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -12.320 -17.525 16.251 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -13.010 -15.263 15.780 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -11.709 -15.677 14.681 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -13.330 -16.111 12.870 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -14.668 -15.812 13.962 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -12.546 -13.779 13.149 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -14.193 -13.832 12.552 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.206 -12.236 14.227 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -14.872 -13.604 14.980 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -13.258 -13.170 15.282 1.00 44.44 H new ATOM 890 N GLN A 60 -10.017 -18.418 14.765 1.00 12.52 N ATOM 891 CA GLN A 60 -8.589 -18.197 14.550 1.00 60.11 C ATOM 892 C GLN A 60 -8.123 -18.827 13.235 1.00 73.42 C ATOM 893 O GLN A 60 -7.289 -18.262 12.535 1.00 12.21 O ATOM 894 CB GLN A 60 -7.770 -18.754 15.729 1.00 71.20 C ATOM 895 CG GLN A 60 -7.849 -17.903 16.998 1.00 21.32 C ATOM 896 CD GLN A 60 -9.241 -17.831 17.614 1.00 4.32 C ATOM 897 OE1 GLN A 60 -9.625 -16.811 18.179 1.00 72.30 O ATOM 898 NE2 GLN A 60 -9.996 -18.919 17.546 1.00 42.31 N ATOM 0 H GLN A 60 -10.237 -18.882 15.647 1.00 12.52 H new ATOM 0 HA GLN A 60 -8.425 -17.121 14.487 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -8.119 -19.761 15.957 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -6.727 -18.839 15.425 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -7.157 -18.307 17.737 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.513 -16.892 16.766 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -9.649 -19.751 17.069 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -10.924 -18.923 17.970 1.00 42.31 H new ATOM 907 N GLN A 61 -8.676 -19.991 12.907 1.00 11.51 N ATOM 908 CA GLN A 61 -8.351 -20.681 11.656 1.00 25.23 C ATOM 909 C GLN A 61 -9.026 -19.992 10.478 1.00 25.12 C ATOM 910 O GLN A 61 -8.434 -19.844 9.407 1.00 72.45 O ATOM 911 CB GLN A 61 -8.792 -22.152 11.716 1.00 32.13 C ATOM 912 CG GLN A 61 -7.733 -23.102 12.270 1.00 4.10 C ATOM 913 CD GLN A 61 -6.538 -23.237 11.339 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.538 -24.069 10.434 1.00 3.32 O ATOM 915 NE2 GLN A 61 -5.511 -22.431 11.557 1.00 15.31 N ATOM 0 H GLN A 61 -9.354 -20.480 13.491 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.270 -20.643 11.521 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -9.688 -22.226 12.332 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -9.067 -22.478 10.713 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -7.396 -22.740 13.241 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.178 -24.084 12.432 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -5.547 -21.753 12.318 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -4.683 -22.488 10.964 1.00 15.31 H new ATOM 924 N CYS A 62 -10.262 -19.563 10.693 1.00 12.43 N ATOM 925 CA CYS A 62 -11.085 -19.002 9.633 1.00 63.15 C ATOM 926 C CYS A 62 -10.481 -17.688 9.120 1.00 45.14 C ATOM 927 O CYS A 62 -10.277 -17.518 7.913 1.00 24.33 O ATOM 928 CB CYS A 62 -12.515 -18.793 10.151 1.00 43.44 C ATOM 929 SG CYS A 62 -13.769 -18.691 8.857 1.00 5.43 S ATOM 0 H CYS A 62 -10.720 -19.594 11.604 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.117 -19.697 8.794 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -12.769 -19.613 10.822 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -12.544 -17.877 10.742 1.00 43.44 H new ATOM 0 HG CYS A 62 -13.920 -19.859 8.306 1.00 5.43 H new ATOM 935 N LEU A 63 -10.176 -16.766 10.040 1.00 32.10 N ATOM 936 CA LEU A 63 -9.573 -15.486 9.661 1.00 54.21 C ATOM 937 C LEU A 63 -8.156 -15.700 9.140 1.00 45.12 C ATOM 938 O LEU A 63 -7.724 -15.039 8.199 1.00 0.30 O ATOM 939 CB LEU A 63 -9.589 -14.479 10.837 1.00 51.43 C ATOM 940 CG LEU A 63 -8.898 -14.924 12.150 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.392 -14.658 12.117 1.00 32.23 C ATOM 942 CD2 LEU A 63 -9.536 -14.230 13.356 1.00 43.32 C ATOM 0 H LEU A 63 -10.335 -16.881 11.041 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.174 -15.055 8.860 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.116 -13.557 10.500 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -10.628 -14.240 11.065 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.041 -16.000 12.246 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -6.944 -14.984 13.056 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -6.943 -15.209 11.290 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.214 -13.591 11.981 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.037 -14.555 14.269 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -9.433 -13.150 13.251 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -10.593 -14.490 13.408 1.00 43.32 H new ATOM 954 N GLN A 64 -7.446 -16.644 9.749 1.00 23.35 N ATOM 955 CA GLN A 64 -6.078 -16.952 9.352 1.00 61.05 C ATOM 956 C GLN A 64 -6.041 -17.407 7.901 1.00 42.03 C ATOM 957 O GLN A 64 -5.188 -16.981 7.127 1.00 43.03 O ATOM 958 CB GLN A 64 -5.504 -18.043 10.264 1.00 61.12 C ATOM 959 CG GLN A 64 -4.072 -18.462 9.937 1.00 33.54 C ATOM 960 CD GLN A 64 -3.559 -19.572 10.846 1.00 74.01 C ATOM 961 OE1 GLN A 64 -2.740 -20.393 10.438 1.00 25.14 O ATOM 962 NE2 GLN A 64 -4.032 -19.602 12.086 1.00 60.21 N ATOM 0 H GLN A 64 -7.797 -17.210 10.521 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.470 -16.052 9.450 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -5.538 -17.691 11.295 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.147 -18.921 10.206 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.024 -18.796 8.901 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.416 -17.596 10.023 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.711 -18.904 12.390 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -3.716 -20.323 12.735 1.00 60.21 H new ATOM 971 N ARG A 65 -6.998 -18.254 7.540 1.00 40.34 N ATOM 972 CA ARG A 65 -7.055 -18.847 6.240 1.00 13.52 C ATOM 973 C ARG A 65 -7.191 -17.795 5.144 1.00 14.24 C ATOM 974 O ARG A 65 -6.393 -17.761 4.216 1.00 44.41 O ATOM 975 CB ARG A 65 -8.250 -19.782 6.236 1.00 2.22 C ATOM 976 CG ARG A 65 -8.213 -20.805 5.141 1.00 23.32 C ATOM 977 CD ARG A 65 -9.256 -21.873 5.369 1.00 54.45 C ATOM 978 NE ARG A 65 -9.207 -22.493 6.706 1.00 65.22 N ATOM 979 CZ ARG A 65 -8.132 -23.069 7.272 1.00 14.34 C ATOM 980 NH1 ARG A 65 -6.930 -22.982 6.720 1.00 74.43 N ATOM 981 NH2 ARG A 65 -8.274 -23.723 8.419 1.00 73.25 N ATOM 0 H ARG A 65 -7.756 -18.541 8.159 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.131 -19.386 6.032 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.303 -20.294 7.197 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.161 -19.192 6.139 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.385 -20.321 4.180 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.224 -21.260 5.096 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.244 -21.437 5.219 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -9.133 -22.651 4.616 1.00 54.45 H new ATOM 0 HE ARG A 65 -10.068 -22.484 7.252 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -6.806 -22.470 5.847 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -6.129 -23.427 7.168 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -9.191 -23.784 8.861 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -7.466 -24.164 8.858 1.00 73.25 H new ATOM 995 N ILE A 66 -8.189 -16.923 5.277 1.00 5.32 N ATOM 996 CA ILE A 66 -8.464 -15.908 4.256 1.00 74.32 C ATOM 997 C ILE A 66 -7.338 -14.883 4.183 1.00 34.13 C ATOM 998 O ILE A 66 -6.970 -14.419 3.098 1.00 70.50 O ATOM 999 CB ILE A 66 -9.807 -15.179 4.506 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.869 -14.600 5.929 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.973 -16.130 4.266 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.045 -13.672 6.159 1.00 42.21 C ATOM 0 H ILE A 66 -8.820 -16.897 6.078 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.533 -16.437 3.305 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.878 -14.348 3.804 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.921 -15.421 6.644 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.945 -14.058 6.132 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.912 -15.607 4.445 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.946 -16.486 3.236 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.896 -16.979 4.945 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.022 -13.303 7.184 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.985 -12.830 5.469 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.975 -14.214 5.989 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.786 -14.543 5.338 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.681 -13.603 5.410 1.00 71.01 C ATOM 1016 C GLU A 67 -4.435 -14.193 4.763 1.00 51.43 C ATOM 1017 O GLU A 67 -3.653 -13.472 4.164 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.419 -13.200 6.859 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.551 -12.380 7.455 1.00 14.42 C ATOM 1020 CD GLU A 67 -6.844 -11.124 6.649 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -6.082 -10.143 6.765 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -7.831 -11.116 5.888 1.00 43.23 O ATOM 0 H GLU A 67 -7.088 -14.907 6.242 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.948 -12.703 4.856 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -5.271 -14.097 7.460 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.494 -12.626 6.910 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.451 -12.993 7.508 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.295 -12.101 8.477 1.00 14.42 H new ATOM 1029 N GLN A 68 -4.271 -15.509 4.870 1.00 2.11 N ATOM 1030 CA GLN A 68 -3.149 -16.204 4.227 1.00 35.25 C ATOM 1031 C GLN A 68 -3.405 -16.403 2.726 1.00 3.20 C ATOM 1032 O GLN A 68 -2.595 -17.014 2.025 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.884 -17.564 4.901 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.289 -17.469 6.310 1.00 72.43 C ATOM 1035 CD GLN A 68 -0.859 -16.934 6.338 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.455 -16.138 5.491 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -0.084 -17.361 7.328 1.00 13.54 N ATOM 0 H GLN A 68 -4.898 -16.119 5.395 1.00 2.11 H new ATOM 0 HA GLN A 68 -2.266 -15.577 4.346 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.821 -18.119 4.952 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -2.206 -18.141 4.272 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -2.921 -16.823 6.919 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.307 -18.457 6.770 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.450 -18.021 8.014 1.00 13.54 H new ATOM 0 HE22 GLN A 68 0.877 -17.029 7.403 1.00 13.54 H new ATOM 1046 N LEU A 69 -4.534 -15.894 2.243 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.885 -15.986 0.822 1.00 22.31 C ATOM 1048 C LEU A 69 -4.657 -14.651 0.115 1.00 33.43 C ATOM 1049 O LEU A 69 -3.795 -14.531 -0.750 1.00 63.24 O ATOM 1050 CB LEU A 69 -6.345 -16.431 0.632 1.00 23.42 C ATOM 1051 CG LEU A 69 -6.708 -17.803 1.225 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -8.153 -18.172 0.895 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -5.743 -18.884 0.738 1.00 42.22 C ATOM 0 H LEU A 69 -5.227 -15.411 2.814 1.00 70.13 H new ATOM 0 HA LEU A 69 -4.233 -16.738 0.377 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.995 -15.679 1.079 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -6.564 -16.448 -0.436 1.00 23.42 H new ATOM 0 HG LEU A 69 -6.615 -17.736 2.309 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -8.387 -19.146 1.325 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -8.824 -17.421 1.311 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -8.280 -18.213 -0.187 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -6.023 -19.844 1.172 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.789 -18.950 -0.349 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -4.728 -18.630 1.043 1.00 42.22 H new ATOM 1065 N TRP A 70 -5.449 -13.653 0.497 1.00 4.00 N ATOM 1066 CA TRP A 70 -5.436 -12.343 -0.158 1.00 33.32 C ATOM 1067 C TRP A 70 -4.349 -11.449 0.436 1.00 14.11 C ATOM 1068 O TRP A 70 -3.485 -10.927 -0.271 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.816 -11.678 0.005 1.00 44.12 C ATOM 1070 CG TRP A 70 -6.975 -10.375 -0.732 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -6.459 -9.158 -0.380 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.724 -10.156 -1.934 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -6.823 -8.206 -1.300 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -7.602 -8.793 -2.262 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -8.477 -10.985 -2.769 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.211 -8.239 -3.388 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -9.081 -10.435 -3.884 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.943 -9.074 -4.187 1.00 22.44 C ATOM 0 H TRP A 70 -6.116 -13.726 1.265 1.00 4.00 H new ATOM 0 HA TRP A 70 -5.219 -12.481 -1.217 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -7.582 -12.372 -0.341 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -6.998 -11.505 1.066 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -5.853 -8.973 0.495 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -6.557 -7.222 -1.272 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -8.585 -12.036 -2.547 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -8.108 -7.189 -3.621 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -9.670 -11.066 -4.533 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -9.424 -8.676 -5.069 1.00 22.44 H new ATOM 1089 N THR A 71 -4.417 -11.287 1.748 1.00 54.12 N ATOM 1090 CA THR A 71 -3.595 -10.327 2.472 1.00 14.01 C ATOM 1091 C THR A 71 -2.214 -10.901 2.814 1.00 15.51 C ATOM 1092 O THR A 71 -1.326 -10.168 3.251 1.00 20.13 O ATOM 1093 CB THR A 71 -4.315 -9.878 3.770 1.00 13.44 C ATOM 1094 OG1 THR A 71 -5.732 -10.110 3.650 1.00 21.02 O ATOM 1095 CG2 THR A 71 -4.080 -8.396 4.041 1.00 55.35 C ATOM 0 H THR A 71 -5.048 -11.821 2.346 1.00 54.12 H new ATOM 0 HA THR A 71 -3.446 -9.466 1.820 1.00 14.01 H new ATOM 0 HB THR A 71 -3.908 -10.459 4.598 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.192 -9.739 4.432 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.596 -8.107 4.957 1.00 55.35 H new ATOM 0 HG22 THR A 71 -3.012 -8.212 4.153 1.00 55.35 H new ATOM 0 HG23 THR A 71 -4.464 -7.808 3.207 1.00 55.35 H new ATOM 1103 N ASP A 72 -2.059 -12.213 2.617 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.912 -12.990 3.125 1.00 73.31 C ATOM 1105 C ASP A 72 0.436 -12.283 2.969 1.00 64.32 C ATOM 1106 O ASP A 72 1.322 -12.450 3.809 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.836 -14.349 2.418 1.00 14.44 C ATOM 1108 CG ASP A 72 -0.331 -14.271 0.981 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -0.882 -13.478 0.188 1.00 35.04 O ATOM 1110 OD2 ASP A 72 0.618 -15.015 0.638 1.00 33.45 O ATOM 0 H ASP A 72 -2.730 -12.777 2.096 1.00 23.54 H new ATOM 0 HA ASP A 72 -1.092 -13.111 4.193 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -0.181 -15.008 2.988 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.826 -14.805 2.420 1.00 14.44 H new