USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 253 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.154 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -106:sc= -2.63! (180deg=-5.13!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 38.761 -4.303 17.103 1.00 1.00 N ATOM 399 CA ALA A 29 38.919 -2.952 17.629 1.00 1.00 C ATOM 400 C ALA A 29 40.182 -2.851 18.479 1.00 1.00 C ATOM 401 O ALA A 29 40.164 -3.154 19.672 1.00 1.00 O ATOM 402 CB ALA A 29 37.703 -2.574 18.475 1.00 1.00 C ATOM 0 HA ALA A 29 39.004 -2.264 16.788 1.00 1.00 H new ATOM 0 HB1 ALA A 29 37.830 -1.564 18.864 1.00 1.00 H new ATOM 0 HB2 ALA A 29 36.804 -2.616 17.860 1.00 1.00 H new ATOM 0 HB3 ALA A 29 37.606 -3.273 19.306 1.00 1.00 H new ATOM 408 N LEU A 30 41.275 -2.425 17.857 1.00 1.00 N ATOM 409 CA LEU A 30 42.542 -2.288 18.565 1.00 1.00 C ATOM 410 C LEU A 30 42.509 -1.075 19.489 1.00 1.00 C ATOM 411 O LEU A 30 42.293 -1.205 20.694 1.00 1.00 O ATOM 412 CB LEU A 30 43.686 -2.138 17.562 1.00 1.00 C ATOM 413 CG LEU A 30 43.715 -3.354 16.635 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.172 -2.962 15.260 1.00 1.00 C ATOM 415 CD2 LEU A 30 45.156 -3.851 16.490 1.00 1.00 C ATOM 0 H LEU A 30 41.310 -2.170 16.870 1.00 1.00 H new ATOM 0 HA LEU A 30 42.702 -3.184 19.165 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.555 -1.226 16.979 1.00 1.00 H new ATOM 0 HB3 LEU A 30 44.636 -2.046 18.089 1.00 1.00 H new ATOM 0 HG LEU A 30 43.097 -4.146 17.057 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.193 -3.829 14.600 1.00 1.00 H new ATOM 0 HD12 LEU A 30 42.146 -2.608 15.361 1.00 1.00 H new ATOM 0 HD13 LEU A 30 43.789 -2.169 14.837 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.177 -4.718 15.829 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.774 -3.058 16.068 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.544 -4.131 17.469 1.00 1.00 H new ATOM 427 N ILE A 31 42.725 0.105 18.916 1.00 1.00 N ATOM 428 CA ILE A 31 42.717 1.335 19.697 1.00 1.00 C ATOM 429 C ILE A 31 41.289 1.846 19.934 1.00 1.00 C ATOM 430 O ILE A 31 41.009 2.424 20.983 1.00 1.00 O ATOM 431 CB ILE A 31 43.553 2.413 18.991 1.00 1.00 C ATOM 432 CG1 ILE A 31 45.028 2.246 19.383 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.066 3.809 19.396 1.00 1.00 C ATOM 434 CD1 ILE A 31 45.327 3.028 20.666 1.00 1.00 C ATOM 0 H ILE A 31 42.906 0.234 17.921 1.00 1.00 H new ATOM 0 HA ILE A 31 43.157 1.115 20.670 1.00 1.00 H new ATOM 0 HB ILE A 31 43.444 2.303 17.912 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.255 1.190 19.531 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.669 2.600 18.575 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.666 4.565 18.889 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.020 3.926 19.112 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.165 3.930 20.475 1.00 1.00 H new ATOM 0 HD11 ILE A 31 46.376 2.901 20.933 1.00 1.00 H new ATOM 0 HD12 ILE A 31 45.119 4.086 20.504 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.699 2.654 21.475 1.00 1.00 H new ATOM 446 N PRO A 32 40.380 1.655 19.000 1.00 1.00 N ATOM 447 CA PRO A 32 38.971 2.127 19.161 1.00 1.00 C ATOM 448 C PRO A 32 38.306 1.533 20.399 1.00 1.00 C ATOM 449 O PRO A 32 37.408 2.139 20.984 1.00 1.00 O ATOM 450 CB PRO A 32 38.265 1.653 17.885 1.00 1.00 C ATOM 451 CG PRO A 32 39.351 1.390 16.897 1.00 1.00 C ATOM 452 CD PRO A 32 40.578 0.982 17.706 1.00 1.00 C ATOM 0 HA PRO A 32 38.922 3.207 19.298 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.680 0.753 18.073 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.574 2.411 17.515 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.063 0.600 16.204 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.557 2.279 16.300 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.640 -0.100 17.822 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.501 1.304 17.224 1.00 1.00 H new ATOM 460 N ALA A 33 38.754 0.346 20.794 1.00 1.00 N ATOM 461 CA ALA A 33 38.194 -0.321 21.965 1.00 1.00 C ATOM 462 C ALA A 33 38.548 0.444 23.236 1.00 1.00 C ATOM 463 O ALA A 33 37.849 0.346 24.246 1.00 1.00 O ATOM 464 CB ALA A 33 38.733 -1.749 22.060 1.00 1.00 C ATOM 0 H ALA A 33 39.498 -0.171 20.325 1.00 1.00 H new ATOM 0 HA ALA A 33 37.109 -0.349 21.861 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.310 -2.240 22.937 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.454 -2.303 21.164 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.819 -1.723 22.147 1.00 1.00 H new ATOM 470 N ILE A 34 39.636 1.205 23.181 1.00 1.00 N ATOM 471 CA ILE A 34 40.071 1.982 24.335 1.00 1.00 C ATOM 472 C ILE A 34 39.392 3.348 24.348 1.00 1.00 C ATOM 473 O ILE A 34 39.195 3.943 25.407 1.00 1.00 O ATOM 474 CB ILE A 34 41.589 2.166 24.297 1.00 1.00 C ATOM 475 CG1 ILE A 34 42.271 0.805 24.447 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.022 3.080 25.446 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.761 0.940 24.124 1.00 1.00 C ATOM 0 H ILE A 34 40.229 1.300 22.356 1.00 1.00 H new ATOM 0 HA ILE A 34 39.792 1.442 25.240 1.00 1.00 H new ATOM 0 HB ILE A 34 41.876 2.615 23.346 1.00 1.00 H new ATOM 0 HG12 ILE A 34 42.141 0.432 25.463 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.808 0.079 23.779 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.104 3.211 25.419 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.536 4.050 25.342 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.735 2.630 26.397 1.00 1.00 H new ATOM 0 HD11 ILE A 34 44.246 -0.030 24.231 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.881 1.294 23.100 1.00 1.00 H new ATOM 0 HD13 ILE A 34 44.219 1.652 24.810 1.00 1.00 H new ATOM 489 N TYR A 35 39.038 3.838 23.165 1.00 1.00 N ATOM 490 CA TYR A 35 38.380 5.135 23.052 1.00 1.00 C ATOM 491 C TYR A 35 37.027 5.113 23.753 1.00 1.00 C ATOM 492 O TYR A 35 36.730 5.977 24.578 1.00 1.00 O ATOM 493 CB TYR A 35 38.188 5.497 21.579 1.00 1.00 C ATOM 494 CG TYR A 35 39.261 6.470 21.155 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.191 7.808 21.562 1.00 1.00 C ATOM 496 CD2 TYR A 35 40.324 6.036 20.354 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.187 8.712 21.169 1.00 1.00 C ATOM 498 CE2 TYR A 35 41.319 6.939 19.962 1.00 1.00 C ATOM 499 CZ TYR A 35 41.250 8.277 20.369 1.00 1.00 C ATOM 500 OH TYR A 35 42.230 9.167 19.981 1.00 1.00 O ATOM 0 H TYR A 35 39.194 3.361 22.277 1.00 1.00 H new ATOM 0 HA TYR A 35 39.011 5.884 23.530 1.00 1.00 H new ATOM 0 HB2 TYR A 35 38.234 4.598 20.964 1.00 1.00 H new ATOM 0 HB3 TYR A 35 37.203 5.937 21.427 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.370 8.143 22.178 1.00 1.00 H new ATOM 0 HD2 TYR A 35 40.376 5.004 20.039 1.00 1.00 H new ATOM 0 HE1 TYR A 35 40.134 9.744 21.483 1.00 1.00 H new ATOM 0 HE2 TYR A 35 42.140 6.604 19.346 1.00 1.00 H new ATOM 0 HH TYR A 35 42.894 8.702 19.430 1.00 1.00 H new ATOM 510 N MET A 36 36.208 4.121 23.417 1.00 1.00 N ATOM 511 CA MET A 36 34.887 3.996 24.020 1.00 1.00 C ATOM 512 C MET A 36 35.000 3.800 25.528 1.00 1.00 C ATOM 513 O MET A 36 34.253 4.400 26.300 1.00 1.00 O ATOM 514 CB MET A 36 34.142 2.811 23.403 1.00 1.00 C ATOM 515 CG MET A 36 33.964 3.047 21.902 1.00 1.00 C ATOM 516 SD MET A 36 34.040 1.464 21.029 1.00 1.00 S ATOM 517 CE MET A 36 34.288 2.134 19.367 1.00 1.00 C ATOM 0 H MET A 36 36.434 3.397 22.735 1.00 1.00 H new ATOM 0 HA MET A 36 34.333 4.914 23.827 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.698 1.889 23.574 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.170 2.690 23.881 1.00 1.00 H new ATOM 0 HG2 MET A 36 33.008 3.534 21.711 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.742 3.715 21.533 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.364 1.315 18.652 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.444 2.771 19.102 1.00 1.00 H new ATOM 0 HE3 MET A 36 35.206 2.721 19.345 1.00 1.00 H new ATOM 527 N LEU A 37 35.942 2.959 25.941 1.00 1.00 N ATOM 528 CA LEU A 37 36.144 2.692 27.360 1.00 1.00 C ATOM 529 C LEU A 37 36.418 3.990 28.113 1.00 1.00 C ATOM 530 O LEU A 37 36.534 3.994 29.340 1.00 1.00 O ATOM 531 CB LEU A 37 37.324 1.730 27.548 1.00 1.00 C ATOM 532 CG LEU A 37 36.809 0.311 27.817 1.00 1.00 C ATOM 533 CD1 LEU A 37 36.123 0.250 29.186 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.807 -0.084 26.728 1.00 1.00 C ATOM 0 H LEU A 37 36.573 2.454 25.319 1.00 1.00 H new ATOM 0 HA LEU A 37 35.238 2.237 27.759 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.952 1.734 26.657 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.946 2.063 28.379 1.00 1.00 H new ATOM 0 HG LEU A 37 37.652 -0.380 27.809 1.00 1.00 H new ATOM 0 HD11 LEU A 37 35.761 -0.762 29.367 1.00 1.00 H new ATOM 0 HD12 LEU A 37 36.836 0.524 29.963 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.283 0.944 29.203 1.00 1.00 H new ATOM 0 HD21 LEU A 37 35.441 -1.093 26.919 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.969 0.613 26.734 1.00 1.00 H new ATOM 0 HD23 LEU A 37 36.297 -0.054 25.755 1.00 1.00 H new ATOM 546 N VAL A 38 36.521 5.089 27.371 1.00 1.00 N ATOM 547 CA VAL A 38 36.781 6.391 27.975 1.00 1.00 C ATOM 548 C VAL A 38 35.825 7.440 27.414 1.00 1.00 C ATOM 549 O VAL A 38 35.966 8.631 27.693 1.00 1.00 O ATOM 550 CB VAL A 38 38.224 6.815 27.699 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.480 8.194 28.310 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.181 5.797 28.324 1.00 1.00 C ATOM 0 H VAL A 38 36.429 5.104 26.355 1.00 1.00 H new ATOM 0 HA VAL A 38 36.626 6.310 29.051 1.00 1.00 H new ATOM 0 HB VAL A 38 38.389 6.860 26.622 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.509 8.494 28.112 1.00 1.00 H new ATOM 0 HG12 VAL A 38 37.799 8.920 27.867 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.315 8.151 29.387 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.210 6.097 28.128 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.014 5.754 29.400 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.001 4.814 27.889 1.00 1.00 H new ATOM 562 N PHE A 39 34.855 6.986 26.624 1.00 1.00 N ATOM 563 CA PHE A 39 33.877 7.889 26.024 1.00 1.00 C ATOM 564 C PHE A 39 32.491 7.651 26.614 1.00 1.00 C ATOM 565 O PHE A 39 31.520 8.292 26.214 1.00 1.00 O ATOM 566 CB PHE A 39 33.831 7.674 24.510 1.00 1.00 C ATOM 567 CG PHE A 39 33.366 8.944 23.835 1.00 1.00 C ATOM 568 CD1 PHE A 39 34.163 10.093 23.888 1.00 1.00 C ATOM 569 CD2 PHE A 39 32.141 8.972 23.160 1.00 1.00 C ATOM 570 CE1 PHE A 39 33.734 11.271 23.264 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.711 10.150 22.536 1.00 1.00 C ATOM 572 CZ PHE A 39 32.509 11.299 22.588 1.00 1.00 C ATOM 0 H PHE A 39 34.726 6.003 26.385 1.00 1.00 H new ATOM 0 HA PHE A 39 34.178 8.914 26.239 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.818 7.394 24.142 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.156 6.853 24.269 1.00 1.00 H new ATOM 0 HD1 PHE A 39 35.108 10.071 24.410 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.526 8.085 23.120 1.00 1.00 H new ATOM 0 HE1 PHE A 39 34.349 12.158 23.304 1.00 1.00 H new ATOM 0 HE2 PHE A 39 30.765 10.172 22.015 1.00 1.00 H new ATOM 0 HZ PHE A 39 32.179 12.208 22.106 1.00 1.00 H new ATOM 582 N LEU A 40 32.407 6.726 27.567 1.00 1.00 N ATOM 583 CA LEU A 40 31.133 6.411 28.207 1.00 1.00 C ATOM 584 C LEU A 40 31.291 6.356 29.723 1.00 1.00 C ATOM 585 O LEU A 40 30.311 6.449 30.462 1.00 1.00 O ATOM 586 CB LEU A 40 30.602 5.069 27.695 1.00 1.00 C ATOM 587 CG LEU A 40 31.627 3.965 27.968 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.177 3.134 29.171 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.735 3.057 26.740 1.00 1.00 C ATOM 0 H LEU A 40 33.200 6.185 27.911 1.00 1.00 H new ATOM 0 HA LEU A 40 30.422 7.198 27.957 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.658 4.830 28.185 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.399 5.132 26.626 1.00 1.00 H new ATOM 0 HG LEU A 40 32.597 4.416 28.179 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.907 2.348 29.364 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.095 3.777 30.047 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.207 2.684 28.960 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.464 2.270 26.932 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.763 2.608 26.533 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.054 3.645 25.880 1.00 1.00 H new ATOM 601 N LEU A 41 32.530 6.204 30.180 1.00 1.00 N ATOM 602 CA LEU A 41 32.802 6.140 31.611 1.00 1.00 C ATOM 603 C LEU A 41 32.259 7.378 32.316 1.00 1.00 C ATOM 604 O LEU A 41 31.444 7.275 33.234 1.00 1.00 O ATOM 605 CB LEU A 41 34.310 6.034 31.849 1.00 1.00 C ATOM 606 CG LEU A 41 34.691 4.568 32.055 1.00 1.00 C ATOM 607 CD1 LEU A 41 34.264 3.751 30.835 1.00 1.00 C ATOM 608 CD2 LEU A 41 36.207 4.458 32.236 1.00 1.00 C ATOM 0 H LEU A 41 33.355 6.123 29.586 1.00 1.00 H new ATOM 0 HA LEU A 41 32.306 5.259 32.018 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.853 6.446 30.999 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.593 6.621 32.723 1.00 1.00 H new ATOM 0 HG LEU A 41 34.188 4.184 32.942 1.00 1.00 H new ATOM 0 HD11 LEU A 41 34.536 2.706 30.983 1.00 1.00 H new ATOM 0 HD12 LEU A 41 33.185 3.830 30.704 1.00 1.00 H new ATOM 0 HD13 LEU A 41 34.766 4.134 29.947 1.00 1.00 H new ATOM 0 HD21 LEU A 41 36.481 3.413 32.383 1.00 1.00 H new ATOM 0 HD22 LEU A 41 36.708 4.843 31.348 1.00 1.00 H new ATOM 0 HD23 LEU A 41 36.513 5.039 33.106 1.00 1.00 H new ATOM 620 N GLY A 42 32.715 8.548 31.882 1.00 1.00 N ATOM 621 CA GLY A 42 32.267 9.801 32.480 1.00 1.00 C ATOM 622 C GLY A 42 32.170 10.902 31.430 1.00 1.00 C ATOM 623 O GLY A 42 32.635 12.021 31.645 1.00 1.00 O ATOM 0 H GLY A 42 33.389 8.655 31.124 1.00 1.00 H new ATOM 0 HA2 GLY A 42 31.295 9.656 32.952 1.00 1.00 H new ATOM 0 HA3 GLY A 42 32.961 10.102 33.265 1.00 1.00 H new ATOM 627 N THR A 43 31.562 10.576 30.293 1.00 1.00 N ATOM 628 CA THR A 43 31.410 11.548 29.215 1.00 1.00 C ATOM 629 C THR A 43 30.213 12.456 29.478 1.00 1.00 C ATOM 630 O THR A 43 30.200 13.616 29.068 1.00 1.00 O ATOM 631 CB THR A 43 31.219 10.822 27.882 1.00 1.00 C ATOM 632 OG1 THR A 43 31.532 11.707 26.814 1.00 1.00 O ATOM 633 CG2 THR A 43 29.767 10.358 27.753 1.00 1.00 C ATOM 0 H THR A 43 31.170 9.655 30.095 1.00 1.00 H new ATOM 0 HA THR A 43 32.312 12.159 29.171 1.00 1.00 H new ATOM 0 HB THR A 43 31.879 9.955 27.843 1.00 1.00 H new ATOM 0 HG1 THR A 43 31.412 11.243 25.959 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.633 9.841 26.803 1.00 1.00 H new ATOM 0 HG22 THR A 43 29.528 9.680 28.572 1.00 1.00 H new ATOM 0 HG23 THR A 43 29.104 11.222 27.792 1.00 1.00 H new ATOM 641 N THR A 44 29.209 11.921 30.165 1.00 1.00 N ATOM 642 CA THR A 44 28.012 12.693 30.477 1.00 1.00 C ATOM 643 C THR A 44 28.165 13.399 31.820 1.00 1.00 C ATOM 644 O THR A 44 28.532 14.573 31.877 1.00 1.00 O ATOM 645 CB THR A 44 26.791 11.771 30.519 1.00 1.00 C ATOM 646 OG1 THR A 44 27.170 10.512 31.058 1.00 1.00 O ATOM 647 CG2 THR A 44 26.245 11.580 29.104 1.00 1.00 C ATOM 0 H THR A 44 29.200 10.963 30.514 1.00 1.00 H new ATOM 0 HA THR A 44 27.873 13.443 29.698 1.00 1.00 H new ATOM 0 HB THR A 44 26.019 12.217 31.146 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.389 9.920 31.088 1.00 1.00 H new ATOM 0 HG21 THR A 44 25.376 10.923 29.135 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.955 12.547 28.692 1.00 1.00 H new ATOM 0 HG23 THR A 44 27.015 11.134 28.474 1.00 1.00 H new ATOM 655 N GLY A 45 27.883 12.677 32.899 1.00 1.00 N ATOM 656 CA GLY A 45 27.992 13.244 34.237 1.00 1.00 C ATOM 657 C GLY A 45 28.167 12.147 35.282 1.00 1.00 C ATOM 658 O GLY A 45 27.945 12.368 36.472 1.00 1.00 O ATOM 0 H GLY A 45 27.579 11.704 32.874 1.00 1.00 H new ATOM 0 HA2 GLY A 45 28.839 13.929 34.278 1.00 1.00 H new ATOM 0 HA3 GLY A 45 27.099 13.827 34.463 1.00 1.00 H new ATOM 662 N ASN A 46 28.566 10.963 34.828 1.00 1.00 N ATOM 663 CA ASN A 46 28.766 9.836 35.733 1.00 1.00 C ATOM 664 C ASN A 46 30.025 10.039 36.569 1.00 1.00 C ATOM 665 O ASN A 46 31.023 9.341 36.385 1.00 1.00 O ATOM 666 CB ASN A 46 28.886 8.539 34.931 1.00 1.00 C ATOM 667 CG ASN A 46 27.499 7.985 34.625 1.00 1.00 C ATOM 668 OD1 ASN A 46 26.861 7.388 35.492 1.00 1.00 O ATOM 669 ND2 ASN A 46 26.990 8.147 33.435 1.00 1.00 N ATOM 0 H ASN A 46 28.756 10.759 33.847 1.00 1.00 H new ATOM 0 HA ASN A 46 27.907 9.772 36.401 1.00 1.00 H new ATOM 0 HB2 ASN A 46 29.425 8.725 34.002 1.00 1.00 H new ATOM 0 HB3 ASN A 46 29.463 7.806 35.494 1.00 1.00 H new ATOM 0 HD21 ASN A 46 26.063 7.779 33.222 1.00 1.00 H new ATOM 0 HD22 ASN A 46 27.519 8.642 32.717 1.00 1.00 H new ATOM 683 N LEU A 48 30.286 13.472 38.973 1.00 1.00 N ATOM 684 CA LEU A 48 29.906 14.532 39.899 1.00 1.00 C ATOM 685 C LEU A 48 28.421 14.438 40.237 1.00 1.00 C ATOM 686 O LEU A 48 27.988 14.879 41.303 1.00 1.00 O ATOM 687 CB LEU A 48 30.205 15.899 39.280 1.00 1.00 C ATOM 688 CG LEU A 48 31.221 16.645 40.149 1.00 1.00 C ATOM 689 CD1 LEU A 48 31.603 17.962 39.474 1.00 1.00 C ATOM 690 CD2 LEU A 48 30.606 16.937 41.521 1.00 1.00 C ATOM 0 HA LEU A 48 30.485 14.415 40.815 1.00 1.00 H new ATOM 0 HB2 LEU A 48 30.597 15.775 38.270 1.00 1.00 H new ATOM 0 HB3 LEU A 48 29.287 16.480 39.196 1.00 1.00 H new ATOM 0 HG LEU A 48 32.111 16.028 40.273 1.00 1.00 H new ATOM 0 HD11 LEU A 48 32.326 18.492 40.094 1.00 1.00 H new ATOM 0 HD12 LEU A 48 32.043 17.756 38.498 1.00 1.00 H new ATOM 0 HD13 LEU A 48 30.713 18.578 39.348 1.00 1.00 H new ATOM 0 HD21 LEU A 48 31.330 17.468 42.139 1.00 1.00 H new ATOM 0 HD22 LEU A 48 29.715 17.552 41.397 1.00 1.00 H new ATOM 0 HD23 LEU A 48 30.335 15.999 42.005 1.00 1.00 H new ATOM 702 N VAL A 49 27.646 13.861 39.326 1.00 1.00 N ATOM 703 CA VAL A 49 26.212 13.714 39.539 1.00 1.00 C ATOM 704 C VAL A 49 25.940 12.861 40.773 1.00 1.00 C ATOM 705 O VAL A 49 24.865 12.940 41.369 1.00 1.00 O ATOM 706 CB VAL A 49 25.565 13.065 38.313 1.00 1.00 C ATOM 707 CG1 VAL A 49 24.083 12.812 38.592 1.00 1.00 C ATOM 708 CG2 VAL A 49 25.704 14.000 37.110 1.00 1.00 C ATOM 0 H VAL A 49 27.984 13.490 38.438 1.00 1.00 H new ATOM 0 HA VAL A 49 25.782 14.704 39.693 1.00 1.00 H new ATOM 0 HB VAL A 49 26.061 12.118 38.098 1.00 1.00 H new ATOM 0 HG11 VAL A 49 23.622 12.350 37.719 1.00 1.00 H new ATOM 0 HG12 VAL A 49 23.983 12.147 39.450 1.00 1.00 H new ATOM 0 HG13 VAL A 49 23.586 13.758 38.806 1.00 1.00 H new ATOM 0 HG21 VAL A 49 25.244 13.539 36.236 1.00 1.00 H new ATOM 0 HG22 VAL A 49 25.207 14.946 37.325 1.00 1.00 H new ATOM 0 HG23 VAL A 49 26.760 14.182 36.911 1.00 1.00 H new ATOM 718 N LEU A 50 26.919 12.047 41.151 1.00 1.00 N ATOM 719 CA LEU A 50 26.773 11.185 42.318 1.00 1.00 C ATOM 720 C LEU A 50 27.238 11.909 43.576 1.00 1.00 C ATOM 721 O LEU A 50 26.799 11.595 44.682 1.00 1.00 O ATOM 722 CB LEU A 50 27.591 9.905 42.133 1.00 1.00 C ATOM 723 CG LEU A 50 27.646 9.537 40.649 1.00 1.00 C ATOM 724 CD1 LEU A 50 28.344 8.188 40.483 1.00 1.00 C ATOM 725 CD2 LEU A 50 26.223 9.445 40.093 1.00 1.00 C ATOM 0 H LEU A 50 27.815 11.966 40.671 1.00 1.00 H new ATOM 0 HA LEU A 50 25.719 10.927 42.425 1.00 1.00 H new ATOM 0 HB2 LEU A 50 28.600 10.048 42.520 1.00 1.00 H new ATOM 0 HB3 LEU A 50 27.144 9.091 42.703 1.00 1.00 H new ATOM 0 HG LEU A 50 28.201 10.303 40.106 1.00 1.00 H new ATOM 0 HD11 LEU A 50 28.383 7.926 39.426 1.00 1.00 H new ATOM 0 HD12 LEU A 50 29.358 8.252 40.879 1.00 1.00 H new ATOM 0 HD13 LEU A 50 27.790 7.422 41.026 1.00 1.00 H new ATOM 0 HD21 LEU A 50 26.262 9.183 39.036 1.00 1.00 H new ATOM 0 HD22 LEU A 50 25.669 8.680 40.637 1.00 1.00 H new ATOM 0 HD23 LEU A 50 25.724 10.407 40.210 1.00 1.00 H new ATOM 737 N TRP A 51 28.128 12.880 43.400 1.00 1.00 N ATOM 738 CA TRP A 51 28.643 13.642 44.529 1.00 1.00 C ATOM 739 C TRP A 51 27.524 14.454 45.171 1.00 1.00 C ATOM 740 O TRP A 51 27.684 14.995 46.265 1.00 1.00 O ATOM 741 CB TRP A 51 29.759 14.580 44.061 1.00 1.00 C ATOM 742 CG TRP A 51 29.687 15.867 44.818 1.00 1.00 C ATOM 743 CD1 TRP A 51 28.865 16.899 44.520 1.00 1.00 C ATOM 744 CD2 TRP A 51 30.448 16.275 45.992 1.00 1.00 C ATOM 745 NE1 TRP A 51 29.074 17.915 45.435 1.00 1.00 N ATOM 746 CE2 TRP A 51 30.039 17.578 46.363 1.00 1.00 C ATOM 747 CE3 TRP A 51 31.443 15.648 46.763 1.00 1.00 C ATOM 748 CZ2 TRP A 51 30.598 18.236 47.460 1.00 1.00 C ATOM 749 CZ3 TRP A 51 32.008 16.307 47.868 1.00 1.00 C ATOM 750 CH2 TRP A 51 31.586 17.598 48.215 1.00 1.00 C ATOM 0 H TRP A 51 28.505 13.156 42.493 1.00 1.00 H new ATOM 0 HA TRP A 51 29.044 12.947 45.266 1.00 1.00 H new ATOM 0 HB2 TRP A 51 30.730 14.110 44.215 1.00 1.00 H new ATOM 0 HB3 TRP A 51 29.663 14.770 42.992 1.00 1.00 H new ATOM 0 HD1 TRP A 51 28.161 16.925 43.702 1.00 1.00 H new ATOM 0 HE1 TRP A 51 28.576 18.805 45.425 1.00 1.00 H new ATOM 0 HE3 TRP A 51 31.775 14.653 46.504 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 30.269 19.231 47.723 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 32.772 15.816 48.453 1.00 1.00 H new ATOM 0 HH2 TRP A 51 32.024 18.099 49.065 1.00 1.00 H new ATOM 761 N THR A 52 26.390 14.533 44.482 1.00 1.00 N ATOM 762 CA THR A 52 25.245 15.280 44.991 1.00 1.00 C ATOM 763 C THR A 52 24.361 14.380 45.846 1.00 1.00 C ATOM 764 O THR A 52 24.047 14.706 46.992 1.00 1.00 O ATOM 765 CB THR A 52 24.429 15.843 43.824 1.00 1.00 C ATOM 766 OG1 THR A 52 25.005 17.070 43.397 1.00 1.00 O ATOM 767 CG2 THR A 52 22.986 16.084 44.270 1.00 1.00 C ATOM 0 H THR A 52 26.239 14.092 43.575 1.00 1.00 H new ATOM 0 HA THR A 52 25.612 16.102 45.606 1.00 1.00 H new ATOM 0 HB THR A 52 24.435 15.129 43.001 1.00 1.00 H new ATOM 0 HG1 THR A 52 24.486 17.432 42.649 1.00 1.00 H new ATOM 0 HG21 THR A 52 22.410 16.485 43.436 1.00 1.00 H new ATOM 0 HG22 THR A 52 22.544 15.143 44.597 1.00 1.00 H new ATOM 0 HG23 THR A 52 22.974 16.797 45.095 1.00 1.00 H new ATOM 775 N VAL A 53 23.958 13.248 45.281 1.00 1.00 N ATOM 776 CA VAL A 53 23.106 12.308 45.997 1.00 1.00 C ATOM 777 C VAL A 53 23.602 12.116 47.427 1.00 1.00 C ATOM 778 O VAL A 53 22.896 12.419 48.387 1.00 1.00 O ATOM 779 CB VAL A 53 23.095 10.960 45.274 1.00 1.00 C ATOM 780 CG1 VAL A 53 22.340 9.932 46.119 1.00 1.00 C ATOM 781 CG2 VAL A 53 22.399 11.115 43.920 1.00 1.00 C ATOM 0 H VAL A 53 24.206 12.960 44.334 1.00 1.00 H new ATOM 0 HA VAL A 53 22.095 12.713 46.027 1.00 1.00 H new ATOM 0 HB VAL A 53 24.120 10.622 45.121 1.00 1.00 H new ATOM 0 HG11 VAL A 53 22.333 8.972 45.603 1.00 1.00 H new ATOM 0 HG12 VAL A 53 22.834 9.821 47.084 1.00 1.00 H new ATOM 0 HG13 VAL A 53 21.315 10.269 46.272 1.00 1.00 H new ATOM 0 HG21 VAL A 53 22.390 10.155 43.403 1.00 1.00 H new ATOM 0 HG22 VAL A 53 21.374 11.453 44.074 1.00 1.00 H new ATOM 0 HG23 VAL A 53 22.936 11.847 43.317 1.00 1.00 H new ATOM 791 N PHE A 54 24.822 11.608 47.557 1.00 1.00 N ATOM 792 CA PHE A 54 25.408 11.373 48.872 1.00 1.00 C ATOM 793 C PHE A 54 25.558 12.677 49.652 1.00 1.00 C ATOM 794 O PHE A 54 26.099 12.684 50.759 1.00 1.00 O ATOM 795 CB PHE A 54 26.778 10.713 48.708 1.00 1.00 C ATOM 796 CG PHE A 54 27.860 11.696 49.085 1.00 1.00 C ATOM 797 CD1 PHE A 54 28.164 12.764 48.232 1.00 1.00 C ATOM 798 CD2 PHE A 54 28.562 11.539 50.286 1.00 1.00 C ATOM 799 CE1 PHE A 54 29.169 13.675 48.580 1.00 1.00 C ATOM 800 CE2 PHE A 54 29.567 12.450 50.634 1.00 1.00 C ATOM 801 CZ PHE A 54 29.870 13.518 49.781 1.00 1.00 C ATOM 0 H PHE A 54 25.422 11.352 46.773 1.00 1.00 H new ATOM 0 HA PHE A 54 24.742 10.717 49.432 1.00 1.00 H new ATOM 0 HB2 PHE A 54 26.843 9.825 49.337 1.00 1.00 H new ATOM 0 HB3 PHE A 54 26.914 10.384 47.678 1.00 1.00 H new ATOM 0 HD1 PHE A 54 27.623 12.885 47.305 1.00 1.00 H new ATOM 0 HD2 PHE A 54 28.328 10.715 50.944 1.00 1.00 H new ATOM 0 HE1 PHE A 54 29.403 14.499 47.922 1.00 1.00 H new ATOM 0 HE2 PHE A 54 30.108 12.329 51.561 1.00 1.00 H new ATOM 0 HZ PHE A 54 30.645 14.221 50.050 1.00 1.00 H new ATOM 811 N ARG A 55 25.079 13.775 49.072 1.00 1.00 N ATOM 812 CA ARG A 55 25.169 15.079 49.724 1.00 1.00 C ATOM 813 C ARG A 55 23.787 15.588 50.118 1.00 1.00 C ATOM 814 O ARG A 55 23.520 15.841 51.294 1.00 1.00 O ATOM 815 CB ARG A 55 25.835 16.085 48.782 1.00 1.00 C ATOM 816 CG ARG A 55 27.138 16.594 49.404 1.00 1.00 C ATOM 817 CD ARG A 55 26.823 17.414 50.656 1.00 1.00 C ATOM 818 NE ARG A 55 27.508 16.852 51.814 1.00 1.00 N ATOM 819 CZ ARG A 55 28.788 17.117 52.051 1.00 1.00 C ATOM 820 NH1 ARG A 55 29.456 17.889 51.238 1.00 1.00 N ATOM 821 NH2 ARG A 55 29.377 16.605 53.098 1.00 1.00 N ATOM 0 H ARG A 55 24.627 13.788 48.158 1.00 1.00 H new ATOM 0 HA ARG A 55 25.769 14.968 50.628 1.00 1.00 H new ATOM 0 HB2 ARG A 55 26.040 15.616 47.820 1.00 1.00 H new ATOM 0 HB3 ARG A 55 25.161 16.921 48.592 1.00 1.00 H new ATOM 0 HG2 ARG A 55 27.783 15.754 49.660 1.00 1.00 H new ATOM 0 HG3 ARG A 55 27.682 17.205 48.684 1.00 1.00 H new ATOM 0 HD2 ARG A 55 27.132 18.449 50.509 1.00 1.00 H new ATOM 0 HD3 ARG A 55 25.747 17.425 50.831 1.00 1.00 H new ATOM 0 HE ARG A 55 26.995 16.245 52.453 1.00 1.00 H new ATOM 0 HH11 ARG A 55 28.995 18.289 50.421 1.00 1.00 H new ATOM 0 HH12 ARG A 55 30.439 18.092 51.420 1.00 1.00 H new ATOM 0 HH21 ARG A 55 28.854 16.002 53.733 1.00 1.00 H new ATOM 0 HH22 ARG A 55 30.360 16.808 53.281 1.00 1.00 H new ATOM 835 N LYS A 56 22.912 15.745 49.132 1.00 1.00 N ATOM 836 CA LYS A 56 21.564 16.235 49.393 1.00 1.00 C ATOM 837 C LYS A 56 20.970 15.559 50.626 1.00 1.00 C ATOM 838 O LYS A 56 20.336 16.213 51.453 1.00 1.00 O ATOM 839 CB LYS A 56 20.670 15.986 48.175 1.00 1.00 C ATOM 840 CG LYS A 56 20.218 14.524 48.150 1.00 1.00 C ATOM 841 CD LYS A 56 19.676 14.184 46.759 1.00 1.00 C ATOM 842 CE LYS A 56 18.467 15.068 46.451 1.00 1.00 C ATOM 843 NZ LYS A 56 18.935 16.407 45.989 1.00 1.00 N ATOM 0 H LYS A 56 23.109 15.542 48.152 1.00 1.00 H new ATOM 0 HA LYS A 56 21.619 17.307 49.583 1.00 1.00 H new ATOM 0 HB2 LYS A 56 19.801 16.644 48.210 1.00 1.00 H new ATOM 0 HB3 LYS A 56 21.213 16.224 47.260 1.00 1.00 H new ATOM 0 HG2 LYS A 56 21.054 13.869 48.397 1.00 1.00 H new ATOM 0 HG3 LYS A 56 19.448 14.357 48.903 1.00 1.00 H new ATOM 0 HD2 LYS A 56 20.451 14.336 46.008 1.00 1.00 H new ATOM 0 HD3 LYS A 56 19.391 13.133 46.715 1.00 1.00 H new ATOM 0 HE2 LYS A 56 17.849 14.602 45.684 1.00 1.00 H new ATOM 0 HE3 LYS A 56 17.845 15.175 47.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 18.786 17.106 46.744 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 19.948 16.360 45.756 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 18.399 16.690 45.144 1.00 1.00 H new ATOM 857 N LYS A 57 21.184 14.253 50.749 1.00 1.00 N ATOM 858 CA LYS A 57 20.664 13.517 51.896 1.00 1.00 C ATOM 859 C LYS A 57 21.683 13.514 53.029 1.00 1.00 C ATOM 860 O LYS A 57 21.866 12.506 53.712 1.00 1.00 O ATOM 861 CB LYS A 57 20.326 12.078 51.504 1.00 1.00 C ATOM 862 CG LYS A 57 21.540 11.412 50.854 1.00 1.00 C ATOM 863 CD LYS A 57 21.125 10.818 49.507 1.00 1.00 C ATOM 864 CE LYS A 57 20.038 9.763 49.725 1.00 1.00 C ATOM 865 NZ LYS A 57 20.403 8.516 48.996 1.00 1.00 N ATOM 0 H LYS A 57 21.706 13.689 50.079 1.00 1.00 H new ATOM 0 HA LYS A 57 19.754 14.013 52.234 1.00 1.00 H new ATOM 0 HB2 LYS A 57 20.021 11.515 52.386 1.00 1.00 H new ATOM 0 HB3 LYS A 57 19.483 12.069 50.813 1.00 1.00 H new ATOM 0 HG2 LYS A 57 22.338 12.141 50.713 1.00 1.00 H new ATOM 0 HG3 LYS A 57 21.933 10.630 51.504 1.00 1.00 H new ATOM 0 HD2 LYS A 57 20.756 11.605 48.849 1.00 1.00 H new ATOM 0 HD3 LYS A 57 21.988 10.370 49.014 1.00 1.00 H new ATOM 0 HE2 LYS A 57 19.926 9.555 50.789 1.00 1.00 H new ATOM 0 HE3 LYS A 57 19.077 10.136 49.370 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 19.665 7.799 49.144 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 20.489 8.720 47.980 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 21.311 8.157 49.355 1.00 1.00 H new ATOM 879 N GLY A 58 22.343 14.650 53.219 1.00 1.00 N ATOM 880 CA GLY A 58 23.345 14.776 54.270 1.00 1.00 C ATOM 881 C GLY A 58 22.865 14.121 55.561 1.00 1.00 C ATOM 882 O GLY A 58 23.132 12.945 55.809 1.00 1.00 O ATOM 0 H GLY A 58 22.204 15.493 52.662 1.00 1.00 H new ATOM 0 HA2 GLY A 58 24.277 14.312 53.947 1.00 1.00 H new ATOM 0 HA3 GLY A 58 23.559 15.830 54.450 1.00 1.00 H new