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 60 GLN : amide:sc= 0.756 K(o=1.1,f=-0.33) USER MOD Set 1.2: A 61 GLN : amide:sc= 0.544 K(o=1.1,f=-0.87) USER MOD Set 1.3: A 64 GLN :FLIP amide:sc= -0.111 F(o=-0.37,f=1.1) USER MOD Set 1.4: A 68 GLN : amide:sc= -0.0904 K(o=1.1,f=0.5) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.27 X(o=0.27,f=-0.051) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 37 TYR OH : rot 180:sc= 0.0153 USER MOD Single : A 38 SER OG : rot 180:sc= -0.0803 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=-0.00854 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot -166:sc= -4.72! USER MOD Single : A 71 THR OG1 : rot 180:sc= -2.01! USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -17.603 -23.238 15.078 1.00 21.21 N ATOM 364 CA LEU A 26 -17.097 -23.553 13.741 1.00 15.43 C ATOM 365 C LEU A 26 -17.592 -22.521 12.731 1.00 11.11 C ATOM 366 O LEU A 26 -18.749 -22.098 12.774 1.00 33.23 O ATOM 367 CB LEU A 26 -17.514 -24.964 13.285 1.00 3.44 C ATOM 368 CG LEU A 26 -16.770 -26.137 13.956 1.00 42.43 C ATOM 369 CD1 LEU A 26 -17.235 -26.348 15.396 1.00 63.11 C ATOM 370 CD2 LEU A 26 -16.921 -27.415 13.137 1.00 21.13 C ATOM 0 HA LEU A 26 -16.009 -23.524 13.792 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.582 -25.083 13.469 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.367 -25.035 12.207 1.00 3.44 H new ATOM 0 HG LEU A 26 -15.711 -25.879 13.991 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -16.689 -27.182 15.836 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -17.046 -25.444 15.976 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -18.303 -26.568 15.405 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.388 -28.228 13.630 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -17.977 -27.671 13.054 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -16.506 -27.260 12.141 1.00 21.13 H new ATOM 382 N TYR A 27 -16.698 -22.118 11.838 1.00 5.01 N ATOM 383 CA TYR A 27 -16.977 -21.114 10.814 1.00 1.23 C ATOM 384 C TYR A 27 -16.568 -21.632 9.436 1.00 21.45 C ATOM 385 O TYR A 27 -15.749 -22.546 9.322 1.00 35.30 O ATOM 386 CB TYR A 27 -16.187 -19.819 11.090 1.00 52.12 C ATOM 387 CG TYR A 27 -16.631 -19.021 12.307 1.00 2.32 C ATOM 388 CD1 TYR A 27 -16.718 -19.607 13.562 1.00 64.22 C ATOM 389 CD2 TYR A 27 -16.938 -17.666 12.198 1.00 22.21 C ATOM 390 CE1 TYR A 27 -17.100 -18.878 14.665 1.00 54.23 C ATOM 391 CE2 TYR A 27 -17.325 -16.929 13.301 1.00 1.01 C ATOM 392 CZ TYR A 27 -17.402 -17.543 14.533 1.00 13.21 C ATOM 393 OH TYR A 27 -17.769 -16.817 15.642 1.00 30.44 O ATOM 0 H TYR A 27 -15.746 -22.482 11.802 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.047 -20.909 10.838 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.135 -20.076 11.211 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.259 -19.177 10.212 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -16.482 -20.655 13.675 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -16.872 -17.183 11.234 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -17.162 -19.354 15.633 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -17.565 -15.881 13.199 1.00 1.01 H new ATOM 0 HH TYR A 27 -17.949 -15.890 15.381 1.00 30.44 H new ATOM 403 N PHE A 28 -17.158 -21.044 8.403 1.00 71.32 N ATOM 404 CA PHE A 28 -16.687 -21.193 7.030 1.00 10.14 C ATOM 405 C PHE A 28 -16.161 -19.859 6.538 1.00 42.44 C ATOM 406 O PHE A 28 -16.350 -18.826 7.190 1.00 44.14 O ATOM 407 CB PHE A 28 -17.809 -21.666 6.087 1.00 40.34 C ATOM 408 CG PHE A 28 -18.006 -23.155 6.068 1.00 41.12 C ATOM 409 CD1 PHE A 28 -17.031 -23.982 5.543 1.00 65.42 C ATOM 410 CD2 PHE A 28 -19.160 -23.726 6.570 1.00 74.33 C ATOM 411 CE1 PHE A 28 -17.207 -25.347 5.518 1.00 62.14 C ATOM 412 CE2 PHE A 28 -19.335 -25.100 6.548 1.00 21.32 C ATOM 413 CZ PHE A 28 -18.356 -25.905 6.025 1.00 60.33 C ATOM 0 H PHE A 28 -17.980 -20.447 8.493 1.00 71.32 H new ATOM 0 HA PHE A 28 -15.900 -21.947 7.025 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.744 -21.190 6.384 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -17.586 -21.327 5.075 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -16.122 -23.553 5.148 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.933 -23.095 6.983 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -16.440 -25.981 5.099 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -20.241 -25.536 6.942 1.00 21.32 H new ATOM 0 HZ PHE A 28 -18.488 -26.977 6.011 1.00 60.33 H new ATOM 423 N VAL A 29 -15.506 -19.882 5.393 1.00 31.31 N ATOM 424 CA VAL A 29 -15.097 -18.660 4.733 1.00 3.35 C ATOM 425 C VAL A 29 -16.165 -18.303 3.711 1.00 63.31 C ATOM 426 O VAL A 29 -16.518 -19.129 2.882 1.00 22.10 O ATOM 427 CB VAL A 29 -13.725 -18.823 4.036 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.295 -17.514 3.391 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.666 -19.320 5.023 1.00 71.30 C ATOM 0 H VAL A 29 -15.246 -20.737 4.901 1.00 31.31 H new ATOM 0 HA VAL A 29 -14.988 -17.867 5.473 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.828 -19.572 3.251 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.328 -17.648 2.906 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.035 -17.214 2.649 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.213 -16.741 4.155 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.711 -19.426 4.509 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.562 -18.602 5.837 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -12.970 -20.286 5.427 1.00 71.30 H new ATOM 439 N VAL A 30 -16.708 -17.096 3.782 1.00 64.44 N ATOM 440 CA VAL A 30 -17.851 -16.732 2.953 1.00 74.31 C ATOM 441 C VAL A 30 -17.591 -15.466 2.150 1.00 41.10 C ATOM 442 O VAL A 30 -16.687 -14.679 2.465 1.00 44.12 O ATOM 443 CB VAL A 30 -19.124 -16.526 3.806 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.454 -17.793 4.588 1.00 2.32 C ATOM 445 CG2 VAL A 30 -18.963 -15.323 4.738 1.00 64.13 C ATOM 0 H VAL A 30 -16.379 -16.355 4.401 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.004 -17.563 2.265 1.00 74.31 H new ATOM 0 HB VAL A 30 -19.959 -16.317 3.137 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.353 -17.630 5.183 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.623 -18.616 3.893 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.622 -18.040 5.248 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -19.870 -15.196 5.329 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.116 -15.490 5.404 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -18.787 -14.425 4.146 1.00 64.13 H new ATOM 455 N ARG A 31 -18.394 -15.299 1.104 1.00 74.21 N ATOM 456 CA ARG A 31 -18.336 -14.116 0.246 1.00 61.34 C ATOM 457 C ARG A 31 -19.536 -14.088 -0.686 1.00 65.32 C ATOM 458 O ARG A 31 -20.294 -15.050 -0.744 1.00 35.24 O ATOM 459 CB ARG A 31 -17.044 -14.110 -0.588 1.00 41.42 C ATOM 460 CG ARG A 31 -16.818 -15.384 -1.413 1.00 24.13 C ATOM 461 CD ARG A 31 -15.703 -15.197 -2.438 1.00 34.43 C ATOM 462 NE ARG A 31 -15.217 -16.468 -2.992 1.00 52.03 N ATOM 463 CZ ARG A 31 -15.103 -16.733 -4.296 1.00 70.33 C ATOM 464 NH1 ARG A 31 -15.615 -15.908 -5.198 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.497 -17.842 -4.701 1.00 53.34 N ATOM 0 H ARG A 31 -19.103 -15.978 0.826 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.348 -13.233 0.885 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.065 -13.254 -1.262 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.195 -13.969 0.081 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -16.567 -16.210 -0.747 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.741 -15.656 -1.924 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -16.065 -14.567 -3.251 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.872 -14.668 -1.971 1.00 34.43 H new ATOM 0 HE ARG A 31 -14.948 -17.200 -2.334 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -16.101 -15.063 -4.898 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -15.523 -16.118 -6.192 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -14.117 -18.495 -4.016 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -14.412 -18.042 -5.698 1.00 53.34 H new ATOM 479 N ASN A 32 -19.733 -12.975 -1.386 1.00 2.23 N ATOM 480 CA ASN A 32 -20.642 -12.967 -2.529 1.00 31.43 C ATOM 481 C ASN A 32 -20.142 -12.018 -3.613 1.00 1.13 C ATOM 482 O ASN A 32 -19.679 -10.924 -3.318 1.00 32.34 O ATOM 483 CB ASN A 32 -22.085 -12.597 -2.110 1.00 44.45 C ATOM 484 CG ASN A 32 -22.222 -11.374 -1.192 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.193 -11.268 -0.441 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.277 -10.445 -1.225 1.00 21.21 N ATOM 0 H ASN A 32 -19.284 -12.081 -1.187 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.663 -13.979 -2.934 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.670 -12.418 -3.012 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.529 -13.456 -1.607 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -21.346 -9.625 -0.622 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -20.480 -10.550 -1.853 1.00 21.21 H new ATOM 493 N ASN A 33 -20.277 -12.460 -4.867 1.00 42.50 N ATOM 494 CA ASN A 33 -19.935 -11.690 -6.085 1.00 1.24 C ATOM 495 C ASN A 33 -18.739 -10.719 -5.952 1.00 14.24 C ATOM 496 O ASN A 33 -18.579 -9.832 -6.788 1.00 32.20 O ATOM 497 CB ASN A 33 -21.172 -10.929 -6.583 1.00 73.12 C ATOM 498 CG ASN A 33 -22.242 -11.856 -7.138 1.00 2.33 C ATOM 499 OD1 ASN A 33 -22.215 -12.212 -8.319 1.00 42.53 O ATOM 500 ND2 ASN A 33 -23.190 -12.251 -6.302 1.00 65.15 N ATOM 0 H ASN A 33 -20.637 -13.391 -5.078 1.00 42.50 H new ATOM 0 HA ASN A 33 -19.609 -12.438 -6.808 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -21.591 -10.346 -5.762 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -20.872 -10.221 -7.356 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -23.932 -12.871 -6.628 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -23.179 -11.935 -5.332 1.00 65.15 H new ATOM 507 N GLU A 34 -17.891 -10.888 -4.940 1.00 12.12 N ATOM 508 CA GLU A 34 -16.793 -9.945 -4.695 1.00 15.25 C ATOM 509 C GLU A 34 -15.425 -10.584 -4.944 1.00 55.43 C ATOM 510 O GLU A 34 -14.465 -9.899 -5.299 1.00 11.43 O ATOM 511 CB GLU A 34 -16.880 -9.394 -3.263 1.00 31.40 C ATOM 512 CG GLU A 34 -16.788 -10.457 -2.176 1.00 45.21 C ATOM 513 CD GLU A 34 -17.166 -9.922 -0.803 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.348 -9.199 -0.191 1.00 70.25 O ATOM 515 OE2 GLU A 34 -18.288 -10.209 -0.333 1.00 52.32 O ATOM 0 H GLU A 34 -17.939 -11.663 -4.278 1.00 12.12 H new ATOM 0 HA GLU A 34 -16.898 -9.122 -5.402 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.079 -8.670 -3.115 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -17.821 -8.856 -3.150 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.443 -11.290 -2.431 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -15.772 -10.850 -2.142 1.00 45.21 H new ATOM 522 N GLY A 35 -15.335 -11.898 -4.737 1.00 13.30 N ATOM 523 CA GLY A 35 -14.069 -12.603 -4.903 1.00 3.53 C ATOM 524 C GLY A 35 -13.162 -12.472 -3.688 1.00 21.20 C ATOM 525 O GLY A 35 -12.143 -13.156 -3.589 1.00 11.05 O ATOM 0 H GLY A 35 -16.117 -12.489 -4.457 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.267 -13.658 -5.092 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.553 -12.214 -5.781 1.00 3.53 H new ATOM 529 N GLN A 36 -13.531 -11.586 -2.766 1.00 72.42 N ATOM 530 CA GLN A 36 -12.790 -11.395 -1.519 1.00 74.31 C ATOM 531 C GLN A 36 -13.264 -12.421 -0.497 1.00 21.04 C ATOM 532 O GLN A 36 -14.228 -13.137 -0.754 1.00 51.11 O ATOM 533 CB GLN A 36 -13.003 -9.968 -0.997 1.00 41.20 C ATOM 534 CG GLN A 36 -12.645 -8.898 -2.022 1.00 14.33 C ATOM 535 CD GLN A 36 -12.889 -7.488 -1.526 1.00 24.11 C ATOM 536 OE1 GLN A 36 -12.781 -7.205 -0.333 1.00 61.54 O ATOM 537 NE2 GLN A 36 -13.220 -6.592 -2.441 1.00 51.11 N ATOM 0 H GLN A 36 -14.348 -10.982 -2.860 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.724 -11.536 -1.696 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -14.045 -9.847 -0.703 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -12.400 -9.821 -0.101 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -11.595 -9.003 -2.295 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -13.228 -9.063 -2.928 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -13.299 -6.868 -3.420 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -13.396 -5.625 -2.168 1.00 51.11 H new ATOM 546 N TYR A 37 -12.608 -12.499 0.656 1.00 44.03 N ATOM 547 CA TYR A 37 -12.930 -13.542 1.633 1.00 31.33 C ATOM 548 C TYR A 37 -13.189 -12.988 3.032 1.00 72.14 C ATOM 549 O TYR A 37 -12.427 -12.166 3.548 1.00 73.10 O ATOM 550 CB TYR A 37 -11.813 -14.601 1.672 1.00 65.43 C ATOM 551 CG TYR A 37 -11.946 -15.647 0.577 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.161 -16.287 0.378 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.880 -15.987 -0.253 1.00 24.31 C ATOM 554 CE1 TYR A 37 -13.317 -17.238 -0.608 1.00 72.34 C ATOM 555 CE2 TYR A 37 -11.031 -16.941 -1.248 1.00 24.44 C ATOM 556 CZ TYR A 37 -12.253 -17.563 -1.419 1.00 11.32 C ATOM 557 OH TYR A 37 -12.419 -18.511 -2.407 1.00 0.35 O ATOM 0 H TYR A 37 -11.861 -11.865 0.938 1.00 44.03 H new ATOM 0 HA TYR A 37 -13.860 -14.006 1.304 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -10.847 -14.105 1.578 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -11.824 -15.096 2.643 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -14.001 -16.035 1.008 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -9.924 -15.502 -0.120 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -14.271 -17.726 -0.744 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -10.198 -17.197 -1.886 1.00 24.44 H new ATOM 0 HH TYR A 37 -11.576 -18.627 -2.894 1.00 0.35 H new ATOM 567 N SER A 38 -14.285 -13.460 3.626 1.00 71.15 N ATOM 568 CA SER A 38 -14.630 -13.174 5.012 1.00 73.51 C ATOM 569 C SER A 38 -14.993 -14.487 5.701 1.00 12.10 C ATOM 570 O SER A 38 -14.917 -15.548 5.082 1.00 11.10 O ATOM 571 CB SER A 38 -15.799 -12.181 5.086 1.00 52.44 C ATOM 572 OG SER A 38 -16.090 -11.820 6.428 1.00 71.45 O ATOM 0 H SER A 38 -14.962 -14.057 3.151 1.00 71.15 H new ATOM 0 HA SER A 38 -13.779 -12.716 5.517 1.00 73.51 H new ATOM 0 HB2 SER A 38 -15.555 -11.287 4.512 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.683 -12.623 4.627 1.00 52.44 H new ATOM 0 HG SER A 38 -16.837 -11.186 6.442 1.00 71.45 H new ATOM 578 N VAL A 39 -15.361 -14.431 6.975 1.00 63.03 N ATOM 579 CA VAL A 39 -15.727 -15.636 7.719 1.00 5.30 C ATOM 580 C VAL A 39 -17.127 -15.513 8.323 1.00 14.12 C ATOM 581 O VAL A 39 -17.586 -14.416 8.656 1.00 3.12 O ATOM 582 CB VAL A 39 -14.692 -15.959 8.824 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.352 -16.348 8.199 1.00 34.34 C ATOM 584 CG2 VAL A 39 -14.526 -14.774 9.772 1.00 24.42 C ATOM 0 H VAL A 39 -15.415 -13.568 7.516 1.00 63.03 H new ATOM 0 HA VAL A 39 -15.731 -16.461 7.007 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.059 -16.805 9.405 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -12.634 -16.572 8.988 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -13.486 -17.228 7.569 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -12.979 -15.522 7.594 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -13.794 -15.023 10.541 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -14.182 -13.905 9.211 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -15.483 -14.547 10.242 1.00 24.42 H new ATOM 594 N TRP A 40 -17.799 -16.653 8.449 1.00 31.10 N ATOM 595 CA TRP A 40 -19.177 -16.711 8.927 1.00 74.31 C ATOM 596 C TRP A 40 -19.397 -18.023 9.670 1.00 25.31 C ATOM 597 O TRP A 40 -18.851 -19.054 9.279 1.00 1.51 O ATOM 598 CB TRP A 40 -20.120 -16.602 7.725 1.00 25.04 C ATOM 599 CG TRP A 40 -21.584 -16.587 8.052 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.414 -17.667 8.164 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.399 -15.432 8.265 1.00 63.34 C ATOM 602 NE1 TRP A 40 -23.693 -17.253 8.435 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.710 -15.885 8.506 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.147 -14.058 8.279 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.761 -15.013 8.753 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.195 -13.193 8.526 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.489 -13.673 8.762 1.00 71.21 C ATOM 0 H TRP A 40 -17.403 -17.565 8.222 1.00 31.10 H new ATOM 0 HA TRP A 40 -19.379 -15.888 9.612 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -19.879 -15.691 7.177 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -19.924 -17.439 7.054 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.107 -18.697 8.055 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -24.500 -17.864 8.563 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.152 -13.679 8.100 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -25.761 -15.381 8.932 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.013 -12.128 8.537 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.287 -12.972 8.955 1.00 71.21 H new ATOM 618 N MET A 41 -20.189 -17.989 10.734 1.00 15.53 N ATOM 619 CA MET A 41 -20.375 -19.166 11.585 1.00 1.22 C ATOM 620 C MET A 41 -21.278 -20.203 10.911 1.00 72.33 C ATOM 621 O MET A 41 -22.259 -19.854 10.249 1.00 71.32 O ATOM 622 CB MET A 41 -20.962 -18.756 12.944 1.00 42.31 C ATOM 623 CG MET A 41 -21.024 -19.894 13.957 1.00 31.15 C ATOM 624 SD MET A 41 -21.646 -19.362 15.563 1.00 32.11 S ATOM 625 CE MET A 41 -21.437 -20.864 16.520 1.00 73.30 C ATOM 0 H MET A 41 -20.712 -17.165 11.031 1.00 15.53 H new ATOM 0 HA MET A 41 -19.397 -19.621 11.743 1.00 1.22 H new ATOM 0 HB2 MET A 41 -20.362 -17.946 13.358 1.00 42.31 H new ATOM 0 HB3 MET A 41 -21.967 -18.363 12.791 1.00 42.31 H new ATOM 0 HG2 MET A 41 -21.664 -20.686 13.568 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.028 -20.320 14.080 1.00 31.15 H new ATOM 0 HE1 MET A 41 -21.779 -20.695 17.541 1.00 73.30 H new ATOM 0 HE2 MET A 41 -22.021 -21.666 16.070 1.00 73.30 H new ATOM 0 HE3 MET A 41 -20.384 -21.145 16.531 1.00 73.30 H new ATOM 635 N ASP A 42 -20.932 -21.477 11.089 1.00 51.30 N ATOM 636 CA ASP A 42 -21.711 -22.590 10.545 1.00 11.42 C ATOM 637 C ASP A 42 -23.003 -22.773 11.339 1.00 34.45 C ATOM 638 O ASP A 42 -23.040 -22.527 12.549 1.00 34.15 O ATOM 639 CB ASP A 42 -20.889 -23.891 10.580 1.00 70.44 C ATOM 640 CG ASP A 42 -21.692 -25.107 10.125 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.726 -25.382 8.913 1.00 14.52 O ATOM 642 OD2 ASP A 42 -22.290 -25.793 10.984 1.00 62.33 O ATOM 0 H ASP A 42 -20.106 -21.767 11.613 1.00 51.30 H new ATOM 0 HA ASP A 42 -21.961 -22.358 9.510 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.013 -23.780 9.941 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.525 -24.059 11.594 1.00 70.44 H new ATOM 647 N GLY A 43 -24.060 -23.202 10.653 1.00 43.50 N ATOM 648 CA GLY A 43 -25.345 -23.420 11.299 1.00 3.14 C ATOM 649 C GLY A 43 -26.233 -22.191 11.244 1.00 31.24 C ATOM 650 O GLY A 43 -27.324 -22.171 11.822 1.00 3.04 O ATOM 0 H GLY A 43 -24.049 -23.404 9.653 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.854 -24.255 10.818 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.183 -23.702 12.339 1.00 3.14 H new ATOM 654 N ARG A 44 -25.763 -21.162 10.547 1.00 4.12 N ATOM 655 CA ARG A 44 -26.508 -19.917 10.393 1.00 32.44 C ATOM 656 C ARG A 44 -26.740 -19.630 8.909 1.00 64.22 C ATOM 657 O ARG A 44 -25.794 -19.359 8.164 1.00 52.23 O ATOM 658 CB ARG A 44 -25.748 -18.763 11.057 1.00 0.23 C ATOM 659 CG ARG A 44 -26.486 -17.428 11.014 1.00 25.34 C ATOM 660 CD ARG A 44 -25.734 -16.343 11.779 1.00 30.41 C ATOM 661 NE ARG A 44 -26.378 -15.033 11.655 1.00 65.32 N ATOM 662 CZ ARG A 44 -25.863 -13.898 12.125 1.00 41.11 C ATOM 663 NH1 ARG A 44 -24.689 -13.902 12.752 1.00 33.33 N ATOM 664 NH2 ARG A 44 -26.519 -12.756 11.966 1.00 23.54 N ATOM 0 H ARG A 44 -24.859 -21.167 10.075 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.477 -20.016 10.882 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -25.549 -19.023 12.097 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -24.781 -18.648 10.566 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -26.617 -17.118 9.977 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -27.482 -17.549 11.439 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -25.674 -16.618 12.832 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -24.711 -16.280 11.407 1.00 30.41 H new ATOM 0 HE ARG A 44 -27.279 -14.987 11.178 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -24.179 -14.777 12.874 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -24.299 -13.030 13.110 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -27.418 -12.747 11.484 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -26.125 -11.887 12.326 1.00 23.54 H new ATOM 678 N SER A 45 -28.004 -19.705 8.500 1.00 20.53 N ATOM 679 CA SER A 45 -28.395 -19.553 7.102 1.00 5.15 C ATOM 680 C SER A 45 -27.946 -18.205 6.539 1.00 72.32 C ATOM 681 O SER A 45 -28.280 -17.145 7.074 1.00 4.10 O ATOM 682 CB SER A 45 -29.917 -19.713 6.969 1.00 43.33 C ATOM 683 OG SER A 45 -30.342 -20.963 7.493 1.00 24.12 O ATOM 0 H SER A 45 -28.788 -19.873 9.131 1.00 20.53 H new ATOM 0 HA SER A 45 -27.899 -20.331 6.521 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.420 -18.903 7.497 1.00 43.33 H new ATOM 0 HB3 SER A 45 -30.205 -19.637 5.920 1.00 43.33 H new ATOM 0 HG SER A 45 -31.314 -21.043 7.400 1.00 24.12 H new ATOM 689 N LEU A 46 -27.172 -18.269 5.465 1.00 30.11 N ATOM 690 CA LEU A 46 -26.696 -17.088 4.771 1.00 41.30 C ATOM 691 C LEU A 46 -27.777 -16.525 3.854 1.00 52.25 C ATOM 692 O LEU A 46 -28.512 -17.280 3.212 1.00 65.25 O ATOM 693 CB LEU A 46 -25.442 -17.430 3.954 1.00 31.30 C ATOM 694 CG LEU A 46 -24.112 -17.342 4.718 1.00 40.51 C ATOM 695 CD1 LEU A 46 -22.971 -17.883 3.869 1.00 14.34 C ATOM 696 CD2 LEU A 46 -23.831 -15.900 5.128 1.00 11.43 C ATOM 0 H LEU A 46 -26.857 -19.147 5.051 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.446 -16.330 5.514 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.550 -18.441 3.562 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.394 -16.759 3.097 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.190 -17.952 5.618 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.037 -17.812 4.427 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.166 -18.926 3.619 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.891 -17.299 2.952 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -22.886 -15.853 5.668 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -23.772 -15.274 4.238 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -24.635 -15.541 5.771 1.00 11.43 H new ATOM 708 N PRO A 47 -27.899 -15.186 3.808 1.00 40.22 N ATOM 709 CA PRO A 47 -28.781 -14.505 2.860 1.00 35.22 C ATOM 710 C PRO A 47 -28.522 -14.960 1.421 1.00 3.22 C ATOM 711 O PRO A 47 -27.365 -15.165 1.019 1.00 43.43 O ATOM 712 CB PRO A 47 -28.418 -13.021 3.029 1.00 55.23 C ATOM 713 CG PRO A 47 -27.858 -12.913 4.408 1.00 33.22 C ATOM 714 CD PRO A 47 -27.197 -14.239 4.698 1.00 72.34 C ATOM 0 HA PRO A 47 -29.833 -14.717 3.050 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -27.690 -12.706 2.282 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -29.295 -12.384 2.908 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.139 -12.097 4.473 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.645 -12.703 5.133 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.128 -14.208 4.486 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.306 -14.519 5.746 1.00 72.34 H new ATOM 722 N ALA A 48 -29.599 -15.124 0.660 1.00 24.10 N ATOM 723 CA ALA A 48 -29.505 -15.542 -0.733 1.00 45.31 C ATOM 724 C ALA A 48 -28.509 -14.663 -1.486 1.00 10.30 C ATOM 725 O ALA A 48 -28.618 -13.433 -1.471 1.00 50.42 O ATOM 726 CB ALA A 48 -30.878 -15.493 -1.389 1.00 71.43 C ATOM 0 H ALA A 48 -30.553 -14.972 0.988 1.00 24.10 H new ATOM 0 HA ALA A 48 -29.144 -16.570 -0.770 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.796 -15.807 -2.429 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.558 -16.162 -0.861 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.265 -14.475 -1.347 1.00 71.43 H new ATOM 732 N GLY A 49 -27.540 -15.300 -2.133 1.00 61.20 N ATOM 733 CA GLY A 49 -26.484 -14.576 -2.818 1.00 60.31 C ATOM 734 C GLY A 49 -25.118 -14.837 -2.209 1.00 71.01 C ATOM 735 O GLY A 49 -24.106 -14.784 -2.911 1.00 13.20 O ATOM 0 H GLY A 49 -27.467 -16.315 -2.196 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.472 -14.864 -3.869 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.697 -13.508 -2.783 1.00 60.31 H new ATOM 739 N TRP A 50 -25.079 -15.118 -0.904 1.00 52.24 N ATOM 740 CA TRP A 50 -23.816 -15.434 -0.231 1.00 31.12 C ATOM 741 C TRP A 50 -23.361 -16.855 -0.578 1.00 32.34 C ATOM 742 O TRP A 50 -24.181 -17.711 -0.923 1.00 34.24 O ATOM 743 CB TRP A 50 -23.967 -15.284 1.289 1.00 51.44 C ATOM 744 CG TRP A 50 -24.133 -13.864 1.746 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.201 -13.044 1.517 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.199 -13.100 2.520 1.00 52.50 C ATOM 747 NE1 TRP A 50 -24.992 -11.819 2.106 1.00 1.04 N ATOM 748 CE2 TRP A 50 -23.767 -11.828 2.725 1.00 0.44 C ATOM 749 CE3 TRP A 50 -21.938 -13.372 3.061 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.115 -10.829 3.448 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.293 -12.381 3.776 1.00 43.03 C ATOM 752 CH2 TRP A 50 -21.881 -11.124 3.965 1.00 53.43 C ATOM 0 H TRP A 50 -25.899 -15.133 -0.297 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.058 -14.732 -0.579 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.829 -15.864 1.618 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.090 -15.712 1.775 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.082 -13.318 0.955 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -25.641 -11.032 2.086 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.477 -14.339 2.922 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -23.566 -9.859 3.595 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.318 -12.579 4.197 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.351 -10.372 4.530 1.00 53.43 H new ATOM 763 N GLU A 51 -22.054 -17.099 -0.485 1.00 31.52 N ATOM 764 CA GLU A 51 -21.482 -18.411 -0.776 1.00 65.54 C ATOM 765 C GLU A 51 -20.454 -18.786 0.298 1.00 44.41 C ATOM 766 O GLU A 51 -19.793 -17.904 0.878 1.00 23.22 O ATOM 767 CB GLU A 51 -20.841 -18.425 -2.178 1.00 21.21 C ATOM 768 CG GLU A 51 -19.554 -17.613 -2.286 1.00 31.04 C ATOM 769 CD GLU A 51 -19.081 -17.433 -3.722 1.00 61.44 C ATOM 770 OE1 GLU A 51 -18.515 -18.391 -4.293 1.00 74.23 O ATOM 771 OE2 GLU A 51 -19.281 -16.332 -4.289 1.00 2.31 O ATOM 0 H GLU A 51 -21.367 -16.398 -0.208 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.281 -19.152 -0.765 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.631 -19.457 -2.459 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.562 -18.039 -2.899 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.711 -16.633 -1.836 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.771 -18.106 -1.711 1.00 31.04 H new ATOM 778 N THR A 52 -20.340 -20.094 0.552 1.00 32.54 N ATOM 779 CA THR A 52 -19.459 -20.645 1.587 1.00 63.35 C ATOM 780 C THR A 52 -18.266 -21.373 0.961 1.00 21.15 C ATOM 781 O THR A 52 -18.364 -21.877 -0.161 1.00 10.23 O ATOM 782 CB THR A 52 -20.237 -21.633 2.487 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.976 -22.548 1.665 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.195 -20.903 3.422 1.00 41.04 C ATOM 0 H THR A 52 -20.861 -20.806 0.040 1.00 32.54 H new ATOM 0 HA THR A 52 -19.093 -19.812 2.187 1.00 63.35 H new ATOM 0 HB THR A 52 -19.515 -22.174 3.098 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.468 -23.176 2.235 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.725 -21.629 4.039 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.632 -20.224 4.062 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.914 -20.334 2.834 1.00 41.04 H new ATOM 792 N VAL A 53 -17.150 -21.429 1.693 1.00 23.41 N ATOM 793 CA VAL A 53 -15.910 -22.047 1.208 1.00 22.34 C ATOM 794 C VAL A 53 -15.106 -22.630 2.380 1.00 44.25 C ATOM 795 O VAL A 53 -15.202 -22.145 3.518 1.00 74.21 O ATOM 796 CB VAL A 53 -14.994 -21.028 0.459 1.00 51.30 C ATOM 797 CG1 VAL A 53 -13.846 -21.745 -0.253 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.782 -20.158 -0.526 1.00 31.43 C ATOM 0 H VAL A 53 -17.079 -21.048 2.637 1.00 23.41 H new ATOM 0 HA VAL A 53 -16.210 -22.832 0.514 1.00 22.34 H new ATOM 0 HB VAL A 53 -14.574 -20.363 1.214 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -13.223 -21.013 -0.767 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -13.244 -22.284 0.479 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -14.252 -22.450 -0.979 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -15.103 -19.465 -1.023 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.261 -20.794 -1.271 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -16.543 -19.595 0.014 1.00 31.43 H new ATOM 808 N GLY A 54 -14.306 -23.659 2.082 1.00 3.04 N ATOM 809 CA GLY A 54 -13.408 -24.251 3.065 1.00 22.23 C ATOM 810 C GLY A 54 -14.053 -25.364 3.870 1.00 33.01 C ATOM 811 O GLY A 54 -15.142 -25.830 3.534 1.00 72.20 O ATOM 0 H GLY A 54 -14.266 -24.097 1.162 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -12.529 -24.643 2.554 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -13.061 -23.473 3.745 1.00 22.23 H new ATOM 815 N GLU A 55 -13.358 -25.804 4.915 1.00 4.43 N ATOM 816 CA GLU A 55 -13.875 -26.769 5.867 1.00 31.03 C ATOM 817 C GLU A 55 -14.163 -26.058 7.197 1.00 24.14 C ATOM 818 O GLU A 55 -13.427 -25.148 7.583 1.00 23.13 O ATOM 819 CB GLU A 55 -12.870 -27.923 6.070 1.00 24.22 C ATOM 820 CG GLU A 55 -11.431 -27.489 6.384 1.00 31.31 C ATOM 821 CD GLU A 55 -10.602 -27.169 5.142 1.00 15.13 C ATOM 822 OE1 GLU A 55 -10.630 -26.010 4.680 1.00 54.04 O ATOM 823 OE2 GLU A 55 -9.912 -28.081 4.627 1.00 72.41 O ATOM 0 H GLU A 55 -12.409 -25.494 5.123 1.00 4.43 H new ATOM 0 HA GLU A 55 -14.800 -27.198 5.482 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -13.227 -28.556 6.882 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -12.859 -28.537 5.169 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.458 -26.610 7.028 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -10.936 -28.281 6.946 1.00 31.31 H new ATOM 830 N PRO A 56 -15.234 -26.447 7.916 1.00 15.13 N ATOM 831 CA PRO A 56 -15.656 -25.742 9.136 1.00 1.52 C ATOM 832 C PRO A 56 -14.600 -25.802 10.250 1.00 72.40 C ATOM 833 O PRO A 56 -14.187 -26.879 10.682 1.00 53.12 O ATOM 834 CB PRO A 56 -16.953 -26.461 9.541 1.00 31.21 C ATOM 835 CG PRO A 56 -16.860 -27.807 8.901 1.00 3.01 C ATOM 836 CD PRO A 56 -16.113 -27.592 7.612 1.00 64.45 C ATOM 0 HA PRO A 56 -15.797 -24.675 8.964 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.038 -26.543 10.625 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.832 -25.918 9.193 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -16.335 -28.512 9.545 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.851 -28.222 8.715 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -15.540 -28.474 7.327 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -16.790 -27.371 6.787 1.00 64.45 H new ATOM 844 N ALA A 57 -14.170 -24.623 10.695 1.00 33.55 N ATOM 845 CA ALA A 57 -13.147 -24.486 11.734 1.00 55.44 C ATOM 846 C ALA A 57 -13.383 -23.202 12.517 1.00 31.23 C ATOM 847 O ALA A 57 -14.014 -22.281 12.005 1.00 52.10 O ATOM 848 CB ALA A 57 -11.755 -24.478 11.112 1.00 52.45 C ATOM 0 H ALA A 57 -14.521 -23.732 10.345 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.214 -25.336 12.413 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.006 -24.376 11.897 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.591 -25.412 10.574 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.671 -23.641 10.419 1.00 52.45 H new ATOM 854 N THR A 58 -12.873 -23.136 13.745 1.00 61.34 N ATOM 855 CA THR A 58 -13.105 -21.986 14.615 1.00 41.54 C ATOM 856 C THR A 58 -12.653 -20.687 13.943 1.00 53.23 C ATOM 857 O THR A 58 -11.801 -20.705 13.047 1.00 72.34 O ATOM 858 CB THR A 58 -12.398 -22.158 15.985 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.728 -21.068 16.856 1.00 12.31 O ATOM 860 CG2 THR A 58 -10.886 -22.242 15.820 1.00 4.31 C ATOM 0 H THR A 58 -12.295 -23.867 14.160 1.00 61.34 H new ATOM 0 HA THR A 58 -14.179 -21.927 14.794 1.00 41.54 H new ATOM 0 HB THR A 58 -12.749 -23.092 16.424 1.00 32.00 H new ATOM 0 HG1 THR A 58 -12.277 -21.190 17.717 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.419 -22.362 16.798 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.636 -23.096 15.191 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.520 -21.328 15.353 1.00 4.31 H new ATOM 868 N LYS A 59 -13.231 -19.570 14.395 1.00 20.01 N ATOM 869 CA LYS A 59 -13.033 -18.256 13.776 1.00 44.32 C ATOM 870 C LYS A 59 -11.562 -18.017 13.415 1.00 75.31 C ATOM 871 O LYS A 59 -11.245 -17.654 12.276 1.00 55.41 O ATOM 872 CB LYS A 59 -13.527 -17.158 14.733 1.00 22.43 C ATOM 873 CG LYS A 59 -13.635 -15.766 14.105 1.00 75.31 C ATOM 874 CD LYS A 59 -13.944 -14.704 15.161 1.00 22.03 C ATOM 875 CE LYS A 59 -14.189 -13.324 14.555 1.00 60.14 C ATOM 876 NZ LYS A 59 -15.512 -13.226 13.878 1.00 44.44 N ATOM 0 H LYS A 59 -13.852 -19.552 15.204 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.608 -18.226 12.851 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.505 -17.445 15.120 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -12.850 -17.106 15.586 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -12.701 -15.519 13.600 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -14.418 -15.766 13.346 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.823 -15.008 15.730 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -13.114 -14.645 15.865 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -14.129 -12.570 15.340 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -13.400 -13.100 13.837 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -15.630 -12.271 13.484 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -15.562 -13.926 13.111 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -16.269 -13.412 14.566 1.00 44.44 H new ATOM 890 N GLN A 60 -10.676 -18.249 14.386 1.00 12.52 N ATOM 891 CA GLN A 60 -9.243 -18.024 14.199 1.00 60.11 C ATOM 892 C GLN A 60 -8.701 -18.833 13.026 1.00 73.42 C ATOM 893 O GLN A 60 -8.023 -18.296 12.158 1.00 12.21 O ATOM 894 CB GLN A 60 -8.459 -18.380 15.471 1.00 71.20 C ATOM 895 CG GLN A 60 -6.952 -18.188 15.326 1.00 21.32 C ATOM 896 CD GLN A 60 -6.183 -18.574 16.576 1.00 4.32 C ATOM 897 OE1 GLN A 60 -5.958 -17.747 17.461 1.00 72.30 O ATOM 898 NE2 GLN A 60 -5.769 -19.829 16.652 1.00 42.31 N ATOM 0 H GLN A 60 -10.928 -18.594 15.312 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.111 -16.964 13.983 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -8.819 -17.764 16.295 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -8.662 -19.418 15.736 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -6.594 -18.785 14.487 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -6.745 -17.145 15.086 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -5.977 -20.481 15.896 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -5.242 -20.144 17.466 1.00 42.31 H new ATOM 907 N GLN A 61 -9.012 -20.125 12.995 1.00 11.51 N ATOM 908 CA GLN A 61 -8.469 -21.012 11.969 1.00 25.23 C ATOM 909 C GLN A 61 -9.080 -20.691 10.609 1.00 25.12 C ATOM 910 O GLN A 61 -8.407 -20.761 9.574 1.00 72.45 O ATOM 911 CB GLN A 61 -8.715 -22.479 12.344 1.00 32.13 C ATOM 912 CG GLN A 61 -8.144 -22.864 13.706 1.00 4.10 C ATOM 913 CD GLN A 61 -6.661 -22.545 13.843 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.285 -21.451 14.269 1.00 3.32 O ATOM 915 NE2 GLN A 61 -5.810 -23.500 13.499 1.00 15.31 N ATOM 0 H GLN A 61 -9.633 -20.580 13.664 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.393 -20.852 11.906 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -9.788 -22.671 12.341 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -8.274 -23.120 11.580 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -8.696 -22.340 14.486 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.297 -23.931 13.869 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -6.159 -24.393 13.150 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -4.806 -23.343 13.583 1.00 15.31 H new ATOM 924 N CYS A 62 -10.350 -20.309 10.624 1.00 12.43 N ATOM 925 CA CYS A 62 -11.065 -19.978 9.403 1.00 63.15 C ATOM 926 C CYS A 62 -10.404 -18.779 8.716 1.00 45.14 C ATOM 927 O CYS A 62 -10.075 -18.837 7.528 1.00 24.33 O ATOM 928 CB CYS A 62 -12.537 -19.686 9.711 1.00 43.44 C ATOM 929 SG CYS A 62 -13.591 -19.604 8.247 1.00 5.43 S ATOM 0 H CYS A 62 -10.907 -20.221 11.474 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.022 -20.831 8.725 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -12.918 -20.459 10.378 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -12.605 -18.740 10.248 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.730 -19.063 8.562 1.00 5.43 H new ATOM 935 N LEU A 63 -10.195 -17.695 9.470 1.00 32.10 N ATOM 936 CA LEU A 63 -9.513 -16.518 8.927 1.00 54.21 C ATOM 937 C LEU A 63 -8.037 -16.835 8.655 1.00 45.12 C ATOM 938 O LEU A 63 -7.454 -16.335 7.690 1.00 0.30 O ATOM 939 CB LEU A 63 -9.684 -15.289 9.851 1.00 51.43 C ATOM 940 CG LEU A 63 -9.133 -15.407 11.291 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.630 -15.116 11.345 1.00 32.23 C ATOM 942 CD2 LEU A 63 -9.893 -14.477 12.235 1.00 43.32 C ATOM 0 H LEU A 63 -10.484 -17.609 10.444 1.00 32.10 H new ATOM 0 HA LEU A 63 -9.977 -16.258 7.976 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.201 -14.437 9.373 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -10.748 -15.059 9.914 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.283 -16.436 11.618 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.278 -15.208 12.373 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.099 -15.828 10.714 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.442 -14.104 10.987 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.491 -14.574 13.243 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -9.782 -13.446 11.898 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -10.949 -14.746 12.238 1.00 43.32 H new ATOM 954 N GLN A 64 -7.453 -17.698 9.492 1.00 23.35 N ATOM 955 CA GLN A 64 -6.053 -18.103 9.342 1.00 61.05 C ATOM 956 C GLN A 64 -5.841 -18.825 8.013 1.00 42.03 C ATOM 957 O GLN A 64 -4.774 -18.757 7.408 1.00 43.03 O ATOM 958 CB GLN A 64 -5.619 -19.007 10.506 1.00 61.12 C ATOM 959 CG GLN A 64 -4.156 -19.444 10.441 1.00 33.54 C ATOM 960 CD GLN A 64 -3.762 -20.377 11.577 1.00 74.01 C ATOM 961 OE1 GLN A 64 -4.378 -20.204 12.739 1.00 25.14 O flip ATOM 962 NE2 GLN A 64 -2.898 -21.241 11.415 1.00 60.21 N flip ATOM 0 H GLN A 64 -7.931 -18.131 10.283 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.440 -17.202 9.354 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -5.789 -18.480 11.445 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.252 -19.894 10.519 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -3.974 -19.943 9.489 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.518 -18.561 10.466 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -2.445 -21.345 10.507 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -2.636 -21.852 12.189 1.00 60.21 H new ATOM 971 N ARG A 65 -6.865 -19.529 7.566 1.00 40.34 N ATOM 972 CA ARG A 65 -6.817 -20.242 6.329 1.00 13.52 C ATOM 973 C ARG A 65 -6.616 -19.312 5.139 1.00 14.24 C ATOM 974 O ARG A 65 -5.690 -19.502 4.349 1.00 44.41 O ATOM 975 CB ARG A 65 -8.125 -20.987 6.232 1.00 2.22 C ATOM 976 CG ARG A 65 -8.307 -21.799 4.988 1.00 23.32 C ATOM 977 CD ARG A 65 -9.605 -22.553 5.081 1.00 54.45 C ATOM 978 NE ARG A 65 -9.710 -23.308 6.334 1.00 65.22 N ATOM 979 CZ ARG A 65 -10.857 -23.738 6.848 1.00 14.34 C ATOM 980 NH1 ARG A 65 -12.005 -23.465 6.240 1.00 74.43 N ATOM 981 NH2 ARG A 65 -10.861 -24.434 7.976 1.00 73.25 N ATOM 0 H ARG A 65 -7.752 -19.615 8.063 1.00 40.34 H new ATOM 0 HA ARG A 65 -5.966 -20.923 6.306 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.212 -21.648 7.094 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -8.940 -20.267 6.299 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.310 -21.150 4.112 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.476 -22.494 4.867 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.437 -21.853 5.008 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -9.689 -23.237 4.237 1.00 54.45 H new ATOM 0 HE ARG A 65 -8.850 -23.516 6.842 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -12.008 -22.924 5.376 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -12.884 -23.797 6.637 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -9.982 -24.640 8.451 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -11.743 -24.763 8.369 1.00 73.25 H new ATOM 995 N ILE A 66 -7.468 -18.301 5.031 1.00 5.32 N ATOM 996 CA ILE A 66 -7.450 -17.408 3.877 1.00 74.32 C ATOM 997 C ILE A 66 -6.251 -16.471 3.908 1.00 34.13 C ATOM 998 O ILE A 66 -5.684 -16.160 2.852 1.00 70.50 O ATOM 999 CB ILE A 66 -8.757 -16.584 3.762 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.112 -15.922 5.105 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -9.891 -17.479 3.278 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -10.317 -15.004 5.045 1.00 42.21 C ATOM 0 H ILE A 66 -8.180 -18.078 5.727 1.00 5.32 H new ATOM 0 HA ILE A 66 -7.369 -18.047 2.998 1.00 74.32 H new ATOM 0 HB ILE A 66 -8.605 -15.787 3.034 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.299 -16.702 5.843 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.252 -15.352 5.455 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -10.808 -16.894 3.199 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -9.638 -17.891 2.301 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.040 -18.293 3.987 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -10.500 -14.578 6.032 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.127 -14.201 4.333 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.192 -15.572 4.727 1.00 42.21 H new ATOM 1014 N GLU A 67 -5.846 -16.039 5.106 1.00 53.30 N ATOM 1015 CA GLU A 67 -4.703 -15.140 5.224 1.00 71.01 C ATOM 1016 C GLU A 67 -3.471 -15.785 4.600 1.00 51.43 C ATOM 1017 O GLU A 67 -2.782 -15.173 3.793 1.00 55.34 O ATOM 1018 CB GLU A 67 -4.407 -14.756 6.688 1.00 61.10 C ATOM 1019 CG GLU A 67 -3.995 -15.931 7.570 1.00 14.42 C ATOM 1020 CD GLU A 67 -3.164 -15.536 8.782 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -1.937 -15.333 8.620 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -3.716 -15.468 9.901 1.00 43.23 O ATOM 0 H GLU A 67 -6.286 -16.293 5.991 1.00 53.30 H new ATOM 0 HA GLU A 67 -4.955 -14.223 4.691 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -3.613 -14.009 6.703 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -5.294 -14.288 7.116 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -4.892 -16.448 7.911 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -3.427 -16.641 6.969 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.240 -17.055 4.924 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.019 -17.733 4.507 1.00 35.25 C ATOM 1031 C GLN A 68 -2.046 -18.077 3.019 1.00 3.20 C ATOM 1032 O GLN A 68 -1.092 -18.657 2.499 1.00 2.44 O ATOM 1033 CB GLN A 68 -1.807 -19.007 5.332 1.00 75.11 C ATOM 1034 CG GLN A 68 -1.784 -18.769 6.836 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.643 -20.053 7.636 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -2.042 -21.131 7.183 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -1.103 -19.943 8.839 1.00 13.54 N ATOM 0 H GLN A 68 -3.879 -17.631 5.471 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.189 -17.048 4.680 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -2.601 -19.716 5.098 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -0.867 -19.470 5.033 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -0.957 -18.102 7.081 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.702 -18.261 7.132 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.786 -19.033 9.175 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -1.003 -20.768 9.431 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.133 -17.738 2.327 1.00 70.13 N ATOM 1047 CA LEU A 69 -3.250 -18.083 0.906 1.00 22.31 C ATOM 1048 C LEU A 69 -3.001 -16.878 -0.002 1.00 33.43 C ATOM 1049 O LEU A 69 -1.997 -16.816 -0.714 1.00 63.24 O ATOM 1050 CB LEU A 69 -4.652 -18.642 0.615 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.025 -19.935 1.352 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -6.482 -20.307 1.083 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.093 -21.078 0.953 1.00 42.22 C ATOM 0 H LEU A 69 -3.931 -17.235 2.715 1.00 70.13 H new ATOM 0 HA LEU A 69 -2.488 -18.833 0.695 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -5.386 -17.878 0.869 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -4.735 -18.821 -0.457 1.00 23.42 H new ATOM 0 HG LEU A 69 -4.908 -19.761 2.422 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -6.727 -21.227 1.614 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.132 -19.504 1.429 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -6.628 -20.456 0.013 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.378 -21.984 1.489 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -4.170 -21.252 -0.120 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.066 -20.815 1.205 1.00 42.22 H new ATOM 1065 N TRP A 70 -3.929 -15.920 0.043 1.00 4.00 N ATOM 1066 CA TRP A 70 -3.882 -14.738 -0.824 1.00 33.32 C ATOM 1067 C TRP A 70 -3.051 -13.612 -0.211 1.00 14.11 C ATOM 1068 O TRP A 70 -2.097 -13.113 -0.811 1.00 5.44 O ATOM 1069 CB TRP A 70 -5.311 -14.253 -1.124 1.00 44.12 C ATOM 1070 CG TRP A 70 -6.117 -15.220 -1.953 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -5.904 -16.563 -2.093 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.270 -14.916 -2.753 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -6.845 -17.109 -2.932 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -7.696 -16.118 -3.350 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -7.979 -13.745 -3.025 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.802 -16.181 -4.197 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -9.075 -13.807 -3.867 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -9.477 -15.017 -4.443 1.00 22.44 C ATOM 0 H TRP A 70 -4.729 -15.939 0.676 1.00 4.00 H new ATOM 0 HA TRP A 70 -3.395 -15.026 -1.756 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -5.830 -14.075 -0.182 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -5.259 -13.297 -1.645 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -5.110 -17.116 -1.613 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -6.902 -18.091 -3.200 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -7.677 -12.806 -2.585 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -9.114 -17.114 -4.642 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -9.630 -12.906 -4.083 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -10.338 -15.032 -5.095 1.00 22.44 H new ATOM 1089 N THR A 71 -3.430 -13.242 1.003 1.00 54.12 N ATOM 1090 CA THR A 71 -2.888 -12.080 1.696 1.00 14.01 C ATOM 1091 C THR A 71 -1.551 -12.393 2.366 1.00 15.51 C ATOM 1092 O THR A 71 -0.852 -11.485 2.814 1.00 20.13 O ATOM 1093 CB THR A 71 -3.907 -11.562 2.735 1.00 13.44 C ATOM 1094 OG1 THR A 71 -4.534 -12.675 3.381 1.00 21.02 O ATOM 1095 CG2 THR A 71 -4.979 -10.696 2.080 1.00 55.35 C ATOM 0 H THR A 71 -4.133 -13.747 1.543 1.00 54.12 H new ATOM 0 HA THR A 71 -2.705 -11.302 0.955 1.00 14.01 H new ATOM 0 HB THR A 71 -3.370 -10.953 3.462 1.00 13.44 H new ATOM 0 HG1 THR A 71 -5.180 -12.348 4.042 1.00 21.02 H new ATOM 0 HG21 THR A 71 -5.680 -10.348 2.839 1.00 55.35 H new ATOM 0 HG22 THR A 71 -4.510 -9.838 1.599 1.00 55.35 H new ATOM 0 HG23 THR A 71 -5.515 -11.283 1.334 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.213 -13.683 2.412 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.055 -14.202 3.153 1.00 73.31 C ATOM 1105 C ASP A 72 1.191 -13.327 3.006 1.00 64.32 C ATOM 1106 O ASP A 72 2.049 -13.309 3.890 1.00 42.51 O ATOM 1107 CB ASP A 72 0.277 -15.610 2.666 1.00 14.44 C ATOM 1108 CG ASP A 72 1.456 -16.232 3.406 1.00 72.24 C ATOM 1109 OD1 ASP A 72 1.291 -16.625 4.583 1.00 35.04 O ATOM 1110 OD2 ASP A 72 2.552 -16.339 2.816 1.00 33.45 O ATOM 0 H ASP A 72 -1.742 -14.410 1.929 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.335 -14.205 4.207 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -0.599 -16.247 2.788 1.00 14.44 H new ATOM 0 HB3 ASP A 72 0.501 -15.577 1.600 1.00 14.44 H new