USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 408 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 64 GLN : amide:sc= -0.167 X(o=-1,f=-1.2) USER MOD Set 1.2: A 70 GLN :FLIP amide:sc= -0.841 F(o=-1.9,f=-1) USER MOD Single : A 35 GLN : amide:sc= 0.0149 K(o=0.015,f=-3.3!) USER MOD Single : A 42 THR OG1 : rot -24:sc= 0.665 USER MOD Single : A 47 TYR OH : rot 107:sc= 1.87 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -139:sc= 1.23 (180deg=0.00358) USER MOD Single : A 56 SER OG : rot -53:sc= 0.0538 USER MOD Single : A 61 CYS SG : rot 19:sc= -13.8! USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 375 N LEU A 31 8.957 3.340 -1.679 1.00 0.00 N ATOM 376 CA LEU A 31 7.665 3.642 -1.052 1.00 0.00 C ATOM 377 C LEU A 31 7.739 4.977 -0.300 1.00 0.00 C ATOM 378 O LEU A 31 8.461 5.101 0.696 1.00 0.00 O ATOM 379 CB LEU A 31 7.283 2.496 -0.090 1.00 0.00 C ATOM 380 CG LEU A 31 6.357 1.375 -0.637 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.199 1.932 -1.448 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.132 0.354 -1.460 1.00 0.00 C ATOM 0 HA LEU A 31 6.899 3.729 -1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.204 2.030 0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.798 2.937 0.781 1.00 0.00 H new ATOM 0 HG LEU A 31 5.943 0.870 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.580 1.111 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.599 2.590 -0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.587 2.495 -2.297 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.449 -0.413 -1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.604 0.852 -2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.899 -0.108 -0.838 1.00 0.00 H new ATOM 394 N TRP A 32 6.994 5.973 -0.802 1.00 0.00 N ATOM 395 CA TRP A 32 6.984 7.321 -0.213 1.00 0.00 C ATOM 396 C TRP A 32 5.596 7.961 -0.322 1.00 0.00 C ATOM 397 O TRP A 32 4.797 7.570 -1.175 1.00 0.00 O ATOM 398 CB TRP A 32 8.053 8.209 -0.901 1.00 0.00 C ATOM 399 CG TRP A 32 7.765 8.551 -2.343 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.743 7.690 -3.402 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.461 9.850 -2.878 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.432 8.366 -4.554 1.00 0.00 N ATOM 403 CE2 TRP A 32 7.259 9.693 -4.261 1.00 0.00 C ATOM 404 CE3 TRP A 32 7.335 11.131 -2.322 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.941 10.762 -5.096 1.00 0.00 C ATOM 406 CZ3 TRP A 32 7.019 12.189 -3.152 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.825 12.000 -4.525 1.00 0.00 C ATOM 0 H TRP A 32 6.389 5.870 -1.617 1.00 0.00 H new ATOM 0 HA TRP A 32 7.227 7.235 0.846 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.152 9.136 -0.336 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.015 7.700 -0.849 1.00 0.00 H new ATOM 0 HD1 TRP A 32 7.942 6.630 -3.341 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.344 7.948 -5.480 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.482 11.288 -1.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.791 10.619 -6.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.920 13.180 -2.734 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.579 12.848 -5.146 1.00 0.00 H new ATOM 418 N GLU A 33 5.335 8.971 0.526 1.00 0.00 N ATOM 419 CA GLU A 33 4.044 9.679 0.541 1.00 0.00 C ATOM 420 C GLU A 33 3.776 10.394 -0.790 1.00 0.00 C ATOM 421 O GLU A 33 4.513 11.307 -1.181 1.00 0.00 O ATOM 422 CB GLU A 33 4.006 10.684 1.697 1.00 0.00 C ATOM 423 CG GLU A 33 3.684 10.054 3.043 1.00 0.00 C ATOM 424 CD GLU A 33 3.430 11.087 4.124 1.00 0.00 C ATOM 425 OE1 GLU A 33 4.413 11.587 4.710 1.00 0.00 O ATOM 426 OE2 GLU A 33 2.248 11.395 4.384 1.00 0.00 O1- ATOM 0 H GLU A 33 6.005 9.316 1.213 1.00 0.00 H new ATOM 0 HA GLU A 33 3.259 8.936 0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.971 11.186 1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.262 11.450 1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.806 9.417 2.941 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.511 9.411 3.346 1.00 0.00 H new ATOM 433 N GLY A 34 2.717 9.951 -1.476 1.00 0.00 N ATOM 434 CA GLY A 34 2.343 10.518 -2.762 1.00 0.00 C ATOM 435 C GLY A 34 2.844 9.682 -3.925 1.00 0.00 C ATOM 436 O GLY A 34 3.051 10.204 -5.025 1.00 0.00 O ATOM 0 H GLY A 34 2.107 9.199 -1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.258 10.602 -2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.745 11.528 -2.843 1.00 0.00 H new ATOM 440 N GLN A 35 3.039 8.381 -3.675 1.00 0.00 N ATOM 441 CA GLN A 35 3.514 7.451 -4.691 1.00 0.00 C ATOM 442 C GLN A 35 2.336 6.641 -5.229 1.00 0.00 C ATOM 443 O GLN A 35 1.683 5.914 -4.474 1.00 0.00 O ATOM 444 CB GLN A 35 4.614 6.538 -4.083 1.00 0.00 C ATOM 445 CG GLN A 35 4.855 5.201 -4.805 1.00 0.00 C ATOM 446 CD GLN A 35 6.272 5.039 -5.330 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.887 5.983 -5.830 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.792 3.820 -5.229 1.00 0.00 N ATOM 0 H GLN A 35 2.871 7.951 -2.765 1.00 0.00 H new ATOM 0 HA GLN A 35 3.955 7.995 -5.526 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.552 7.094 -4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.351 6.326 -3.047 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.635 4.383 -4.119 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.156 5.116 -5.637 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.248 3.067 -4.808 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.735 3.638 -5.572 1.00 0.00 H new ATOM 457 N ASP A 36 2.064 6.778 -6.537 1.00 0.00 N ATOM 458 CA ASP A 36 0.974 6.027 -7.172 1.00 0.00 C ATOM 459 C ASP A 36 1.367 4.556 -7.234 1.00 0.00 C ATOM 460 O ASP A 36 2.275 4.164 -7.976 1.00 0.00 O ATOM 461 CB ASP A 36 0.636 6.568 -8.567 1.00 0.00 C ATOM 462 CG ASP A 36 0.065 7.974 -8.529 1.00 0.00 C ATOM 463 OD1 ASP A 36 0.858 8.934 -8.423 1.00 0.00 O ATOM 464 OD2 ASP A 36 -1.173 8.115 -8.608 1.00 0.00 O1- ATOM 0 H ASP A 36 2.578 7.394 -7.167 1.00 0.00 H new ATOM 0 HA ASP A 36 0.071 6.144 -6.573 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.536 6.563 -9.182 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.082 5.902 -9.046 1.00 0.00 H new ATOM 469 N VAL A 37 0.678 3.768 -6.425 1.00 0.00 N ATOM 470 CA VAL A 37 0.947 2.345 -6.291 1.00 0.00 C ATOM 471 C VAL A 37 -0.201 1.478 -6.788 1.00 0.00 C ATOM 472 O VAL A 37 -1.314 1.959 -7.022 1.00 0.00 O ATOM 473 CB VAL A 37 1.219 1.975 -4.800 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.551 2.549 -4.338 1.00 0.00 C ATOM 475 CG2 VAL A 37 0.070 2.422 -3.870 1.00 0.00 C ATOM 0 H VAL A 37 -0.088 4.099 -5.839 1.00 0.00 H new ATOM 0 HA VAL A 37 1.824 2.148 -6.907 1.00 0.00 H new ATOM 0 HB VAL A 37 1.271 0.888 -4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.721 2.279 -3.296 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.355 2.145 -4.953 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.532 3.635 -4.434 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.304 2.143 -2.843 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.050 3.503 -3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.856 1.935 -4.176 1.00 0.00 H new ATOM 485 N LEU A 38 0.106 0.194 -6.944 1.00 0.00 N ATOM 486 CA LEU A 38 -0.862 -0.794 -7.363 1.00 0.00 C ATOM 487 C LEU A 38 -0.963 -1.857 -6.289 1.00 0.00 C ATOM 488 O LEU A 38 -0.104 -2.739 -6.164 1.00 0.00 O ATOM 489 CB LEU A 38 -0.466 -1.385 -8.719 1.00 0.00 C ATOM 490 CG LEU A 38 -0.582 -0.417 -9.901 1.00 0.00 C ATOM 491 CD1 LEU A 38 0.148 -0.966 -11.117 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.042 -0.147 -10.227 1.00 0.00 C ATOM 0 H LEU A 38 1.039 -0.184 -6.781 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.842 -0.334 -7.492 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.563 -1.740 -8.658 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.092 -2.255 -8.917 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.114 0.526 -9.620 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.054 -0.264 -11.946 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.202 -1.104 -10.877 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.288 -1.924 -11.401 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.105 0.542 -11.069 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.536 -1.083 -10.487 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.533 0.294 -9.359 1.00 0.00 H new ATOM 504 N ALA A 39 -2.027 -1.738 -5.504 1.00 0.00 N ATOM 505 CA ALA A 39 -2.297 -2.644 -4.405 1.00 0.00 C ATOM 506 C ALA A 39 -3.169 -3.803 -4.878 1.00 0.00 C ATOM 507 O ALA A 39 -4.370 -3.641 -5.123 1.00 0.00 O ATOM 508 CB ALA A 39 -2.962 -1.870 -3.275 1.00 0.00 C ATOM 0 H ALA A 39 -2.728 -1.005 -5.616 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.364 -3.068 -4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.168 -2.545 -2.444 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.298 -1.074 -2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.897 -1.437 -3.631 1.00 0.00 H new ATOM 514 N ARG A 40 -2.545 -4.972 -5.019 1.00 0.00 N ATOM 515 CA ARG A 40 -3.228 -6.182 -5.475 1.00 0.00 C ATOM 516 C ARG A 40 -4.191 -6.710 -4.407 1.00 0.00 C ATOM 517 O ARG A 40 -3.805 -6.885 -3.247 1.00 0.00 O ATOM 518 CB ARG A 40 -2.194 -7.254 -5.809 1.00 0.00 C ATOM 519 CG ARG A 40 -2.449 -7.990 -7.119 1.00 0.00 C ATOM 520 CD ARG A 40 -1.157 -8.525 -7.719 1.00 0.00 C ATOM 521 NE ARG A 40 -0.395 -7.478 -8.411 1.00 0.00 N ATOM 522 CZ ARG A 40 0.942 -7.360 -8.381 1.00 0.00 C ATOM 523 NH1 ARG A 40 1.694 -8.218 -7.694 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 1.526 -6.373 -9.046 1.00 0.00 N ATOM 0 H ARG A 40 -1.554 -5.107 -4.821 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.808 -5.935 -6.364 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.209 -6.790 -5.853 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.167 -7.981 -4.997 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.140 -8.815 -6.945 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.929 -7.316 -7.829 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.543 -8.958 -6.929 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.388 -9.328 -8.419 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.919 -6.791 -8.953 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.256 -8.981 -7.179 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.708 -8.112 -7.683 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.960 -5.710 -9.576 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.541 -6.277 -9.028 1.00 0.00 H new ATOM 538 N TRP A 41 -5.441 -6.953 -4.813 1.00 0.00 N ATOM 539 CA TRP A 41 -6.470 -7.456 -3.901 1.00 0.00 C ATOM 540 C TRP A 41 -6.513 -8.993 -3.914 1.00 0.00 C ATOM 541 O TRP A 41 -6.071 -9.628 -4.876 1.00 0.00 O ATOM 542 CB TRP A 41 -7.836 -6.834 -4.257 1.00 0.00 C ATOM 543 CG TRP A 41 -8.921 -7.082 -3.238 1.00 0.00 C ATOM 544 CD1 TRP A 41 -10.100 -7.731 -3.456 1.00 0.00 C ATOM 545 CD2 TRP A 41 -8.933 -6.683 -1.855 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.843 -7.767 -2.300 1.00 0.00 N ATOM 547 CE2 TRP A 41 -10.148 -7.132 -1.303 1.00 0.00 C ATOM 548 CE3 TRP A 41 -8.035 -5.994 -1.028 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -10.488 -6.916 0.029 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -8.376 -5.781 0.295 1.00 0.00 C ATOM 551 CH2 TRP A 41 -9.593 -6.241 0.812 1.00 0.00 C ATOM 0 H TRP A 41 -5.764 -6.809 -5.770 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.221 -7.157 -2.883 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.710 -5.758 -4.381 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.161 -7.229 -5.219 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.406 -8.156 -4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -11.763 -8.197 -2.200 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -7.093 -5.636 -1.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -11.426 -7.269 0.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -7.692 -5.251 0.941 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -9.830 -6.059 1.850 1.00 0.00 H new ATOM 562 N THR A 42 -7.055 -9.571 -2.829 1.00 0.00 N ATOM 563 CA THR A 42 -7.143 -11.035 -2.652 1.00 0.00 C ATOM 564 C THR A 42 -8.173 -11.717 -3.582 1.00 0.00 C ATOM 565 O THR A 42 -8.242 -12.949 -3.622 1.00 0.00 O ATOM 566 CB THR A 42 -7.431 -11.404 -1.161 1.00 0.00 C ATOM 567 OG1 THR A 42 -7.497 -12.829 -1.002 1.00 0.00 O ATOM 568 CG2 THR A 42 -8.727 -10.775 -0.637 1.00 0.00 C ATOM 0 H THR A 42 -7.444 -9.040 -2.050 1.00 0.00 H new ATOM 0 HA THR A 42 -6.166 -11.423 -2.940 1.00 0.00 H new ATOM 0 HB THR A 42 -6.605 -11.000 -0.575 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.737 -13.243 -1.857 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.877 -11.065 0.403 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.658 -9.689 -0.705 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.569 -11.123 -1.236 1.00 0.00 H new ATOM 576 N ASP A 43 -8.956 -10.920 -4.316 1.00 0.00 N ATOM 577 CA ASP A 43 -9.963 -11.459 -5.237 1.00 0.00 C ATOM 578 C ASP A 43 -9.401 -11.587 -6.663 1.00 0.00 C ATOM 579 O ASP A 43 -10.113 -12.005 -7.584 1.00 0.00 O ATOM 580 CB ASP A 43 -11.219 -10.575 -5.224 1.00 0.00 C ATOM 581 CG ASP A 43 -12.478 -11.343 -5.584 1.00 0.00 C ATOM 582 OD1 ASP A 43 -13.071 -11.969 -4.681 1.00 0.00 O1- ATOM 583 OD2 ASP A 43 -12.870 -11.318 -6.770 1.00 0.00 O ATOM 0 H ASP A 43 -8.912 -9.901 -4.291 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.235 -12.459 -4.899 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.338 -10.134 -4.234 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.087 -9.752 -5.926 1.00 0.00 H new ATOM 588 N GLY A 44 -8.118 -11.235 -6.827 1.00 0.00 N ATOM 589 CA GLY A 44 -7.468 -11.311 -8.128 1.00 0.00 C ATOM 590 C GLY A 44 -7.483 -9.992 -8.886 1.00 0.00 C ATOM 591 O GLY A 44 -6.864 -9.881 -9.948 1.00 0.00 O ATOM 0 H GLY A 44 -7.518 -10.897 -6.074 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.435 -11.632 -7.992 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.963 -12.074 -8.730 1.00 0.00 H new ATOM 595 N LEU A 45 -8.190 -8.997 -8.337 1.00 0.00 N ATOM 596 CA LEU A 45 -8.295 -7.678 -8.957 1.00 0.00 C ATOM 597 C LEU A 45 -7.276 -6.705 -8.369 1.00 0.00 C ATOM 598 O LEU A 45 -6.941 -6.785 -7.184 1.00 0.00 O ATOM 599 CB LEU A 45 -9.708 -7.122 -8.777 1.00 0.00 C ATOM 600 CG LEU A 45 -10.788 -7.833 -9.592 1.00 0.00 C ATOM 601 CD1 LEU A 45 -11.986 -8.157 -8.718 1.00 0.00 C ATOM 602 CD2 LEU A 45 -11.204 -6.983 -10.781 1.00 0.00 C ATOM 0 H LEU A 45 -8.700 -9.085 -7.458 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.083 -7.791 -10.020 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -9.973 -7.179 -7.721 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.705 -6.066 -9.048 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.377 -8.769 -9.969 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.745 -8.663 -9.314 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.675 -8.807 -7.900 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.400 -7.234 -8.311 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.974 -7.505 -11.350 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.598 -6.030 -10.427 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.339 -6.803 -11.420 1.00 0.00 H new ATOM 614 N LEU A 46 -6.791 -5.793 -9.218 1.00 0.00 N ATOM 615 CA LEU A 46 -5.813 -4.780 -8.824 1.00 0.00 C ATOM 616 C LEU A 46 -6.517 -3.519 -8.303 1.00 0.00 C ATOM 617 O LEU A 46 -7.685 -3.277 -8.622 1.00 0.00 O ATOM 618 CB LEU A 46 -4.930 -4.433 -10.034 1.00 0.00 C ATOM 619 CG LEU A 46 -3.725 -3.527 -9.780 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.664 -4.233 -8.944 1.00 0.00 C ATOM 621 CD2 LEU A 46 -3.157 -3.089 -11.114 1.00 0.00 C ATOM 0 H LEU A 46 -7.067 -5.738 -10.198 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.193 -5.177 -8.020 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.567 -5.365 -10.466 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.559 -3.957 -10.786 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.047 -2.654 -9.212 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.821 -3.561 -8.782 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.090 -4.519 -7.982 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.321 -5.125 -9.469 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.296 -2.442 -10.948 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.847 -3.966 -11.683 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.918 -2.544 -11.672 1.00 0.00 H new ATOM 633 N TYR A 47 -5.779 -2.714 -7.527 1.00 0.00 N ATOM 634 CA TYR A 47 -6.305 -1.480 -6.939 1.00 0.00 C ATOM 635 C TYR A 47 -5.286 -0.354 -7.106 1.00 0.00 C ATOM 636 O TYR A 47 -4.109 -0.531 -6.782 1.00 0.00 O ATOM 637 CB TYR A 47 -6.598 -1.656 -5.430 1.00 0.00 C ATOM 638 CG TYR A 47 -7.793 -2.528 -5.016 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.716 -3.053 -5.925 1.00 0.00 C ATOM 640 CD2 TYR A 47 -7.997 -2.804 -3.668 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.787 -3.815 -5.502 1.00 0.00 C ATOM 642 CE2 TYR A 47 -9.065 -3.569 -3.241 1.00 0.00 C ATOM 643 CZ TYR A 47 -9.957 -4.070 -4.162 1.00 0.00 C ATOM 644 OH TYR A 47 -11.024 -4.830 -3.740 1.00 0.00 O ATOM 0 H TYR A 47 -4.804 -2.901 -7.291 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.234 -1.237 -7.455 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.705 -2.073 -4.965 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.746 -0.664 -5.002 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.589 -2.859 -6.980 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.304 -2.411 -2.938 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.489 -4.209 -6.222 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.200 -3.773 -2.189 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.706 -5.715 -3.463 1.00 0.00 H new ATOM 654 N LEU A 48 -5.736 0.798 -7.616 1.00 0.00 N ATOM 655 CA LEU A 48 -4.859 1.955 -7.802 1.00 0.00 C ATOM 656 C LEU A 48 -5.000 2.907 -6.616 1.00 0.00 C ATOM 657 O LEU A 48 -6.111 3.314 -6.264 1.00 0.00 O ATOM 658 CB LEU A 48 -5.165 2.673 -9.135 1.00 0.00 C ATOM 659 CG LEU A 48 -4.371 3.968 -9.420 1.00 0.00 C ATOM 660 CD1 LEU A 48 -2.934 3.662 -9.832 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.068 4.787 -10.496 1.00 0.00 C ATOM 0 H LEU A 48 -6.702 0.952 -7.906 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.826 1.609 -7.849 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.979 1.973 -9.950 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.228 2.913 -9.157 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.336 4.549 -8.499 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.404 4.595 -10.025 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.433 3.119 -9.030 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.937 3.053 -10.736 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.498 5.696 -10.687 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.135 4.201 -11.413 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.071 5.051 -10.160 1.00 0.00 H new ATOM 673 N GLY A 49 -3.859 3.249 -6.019 1.00 0.00 N ATOM 674 CA GLY A 49 -3.852 4.141 -4.865 1.00 0.00 C ATOM 675 C GLY A 49 -2.548 4.890 -4.694 1.00 0.00 C ATOM 676 O GLY A 49 -1.548 4.529 -5.299 1.00 0.00 O ATOM 0 H GLY A 49 -2.938 2.925 -6.313 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.665 4.860 -4.965 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.050 3.560 -3.964 1.00 0.00 H new ATOM 680 N THR A 50 -2.575 5.952 -3.883 1.00 0.00 N ATOM 681 CA THR A 50 -1.376 6.748 -3.598 1.00 0.00 C ATOM 682 C THR A 50 -0.951 6.524 -2.154 1.00 0.00 C ATOM 683 O THR A 50 -1.795 6.324 -1.282 1.00 0.00 O ATOM 684 CB THR A 50 -1.576 8.259 -3.853 1.00 0.00 C ATOM 685 OG1 THR A 50 -2.847 8.507 -4.473 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.460 8.796 -4.744 1.00 0.00 C ATOM 0 H THR A 50 -3.417 6.282 -3.411 1.00 0.00 H new ATOM 0 HA THR A 50 -0.599 6.413 -4.285 1.00 0.00 H new ATOM 0 HB THR A 50 -1.548 8.771 -2.891 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.955 9.469 -4.624 1.00 0.00 H new ATOM 0 HG21 THR A 50 -0.613 9.861 -4.916 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.502 8.641 -4.255 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.471 8.269 -5.698 1.00 0.00 H new ATOM 694 N ILE A 51 0.358 6.580 -1.905 1.00 0.00 N ATOM 695 CA ILE A 51 0.916 6.328 -0.568 1.00 0.00 C ATOM 696 C ILE A 51 0.678 7.483 0.408 1.00 0.00 C ATOM 697 O ILE A 51 1.128 8.609 0.191 1.00 0.00 O ATOM 698 CB ILE A 51 2.437 5.976 -0.654 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.645 4.740 -1.560 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.066 5.736 0.734 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.060 3.446 -1.008 1.00 0.00 C ATOM 0 H ILE A 51 1.058 6.799 -2.614 1.00 0.00 H new ATOM 0 HA ILE A 51 0.379 5.468 -0.167 1.00 0.00 H new ATOM 0 HB ILE A 51 2.945 6.837 -1.089 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.198 4.940 -2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.714 4.600 -1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.123 5.495 0.618 1.00 0.00 H new ATOM 0 HG22 ILE A 51 2.963 6.636 1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.557 4.907 1.226 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.252 2.632 -1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.524 3.217 -0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.985 3.562 -0.872 1.00 0.00 H new ATOM 713 N LYS A 52 -0.044 7.160 1.481 1.00 0.00 N ATOM 714 CA LYS A 52 -0.349 8.112 2.546 1.00 0.00 C ATOM 715 C LYS A 52 0.620 7.932 3.718 1.00 0.00 C ATOM 716 O LYS A 52 0.906 8.887 4.446 1.00 0.00 O ATOM 717 CB LYS A 52 -1.794 7.927 3.030 1.00 0.00 C ATOM 718 CG LYS A 52 -2.687 9.147 2.818 1.00 0.00 C ATOM 719 CD LYS A 52 -2.721 10.036 4.052 1.00 0.00 C ATOM 720 CE LYS A 52 -3.483 11.326 3.787 1.00 0.00 C ATOM 721 NZ LYS A 52 -4.173 11.826 5.009 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.434 6.230 1.635 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.236 9.120 2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.233 7.075 2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.781 7.681 4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.324 9.721 1.965 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.698 8.821 2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.189 9.498 4.877 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.702 10.270 4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.793 12.087 3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.217 11.158 2.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.680 12.706 4.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.851 11.111 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.471 12.011 5.753 1.00 0.00 H new ATOM 735 N LYS A 53 1.121 6.692 3.891 1.00 0.00 N ATOM 736 CA LYS A 53 2.062 6.361 4.963 1.00 0.00 C ATOM 737 C LYS A 53 3.042 5.284 4.488 1.00 0.00 C ATOM 738 O LYS A 53 2.763 4.564 3.525 1.00 0.00 O ATOM 739 CB LYS A 53 1.313 5.881 6.214 1.00 0.00 C ATOM 740 CG LYS A 53 1.945 6.344 7.528 1.00 0.00 C ATOM 741 CD LYS A 53 1.973 5.229 8.572 1.00 0.00 C ATOM 742 CE LYS A 53 3.186 4.323 8.395 1.00 0.00 C ATOM 743 NZ LYS A 53 4.383 4.848 9.108 1.00 0.00 N1+ ATOM 0 H LYS A 53 0.882 5.902 3.292 1.00 0.00 H new ATOM 0 HA LYS A 53 2.621 7.260 5.222 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.285 6.240 6.170 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.271 4.792 6.206 1.00 0.00 H new ATOM 0 HG2 LYS A 53 2.961 6.690 7.340 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.386 7.194 7.920 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.987 5.666 9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.061 4.636 8.496 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.951 3.326 8.767 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.412 4.222 7.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.226 4.720 8.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.251 5.860 9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.509 4.331 10.002 1.00 0.00 H new ATOM 757 N VAL A 54 4.181 5.174 5.180 1.00 0.00 N ATOM 758 CA VAL A 54 5.219 4.199 4.824 1.00 0.00 C ATOM 759 C VAL A 54 5.792 3.518 6.072 1.00 0.00 C ATOM 760 O VAL A 54 6.111 4.175 7.066 1.00 0.00 O ATOM 761 CB VAL A 54 6.377 4.854 3.998 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.552 3.893 3.797 1.00 0.00 C ATOM 763 CG2 VAL A 54 5.880 5.331 2.637 1.00 0.00 C ATOM 0 H VAL A 54 4.408 5.749 5.991 1.00 0.00 H new ATOM 0 HA VAL A 54 4.739 3.446 4.199 1.00 0.00 H new ATOM 0 HB VAL A 54 6.725 5.710 4.577 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.332 4.388 3.219 1.00 0.00 H new ATOM 0 HG12 VAL A 54 7.951 3.598 4.768 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.210 3.008 3.261 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.705 5.781 2.086 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.488 4.483 2.075 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.091 6.070 2.776 1.00 0.00 H new ATOM 773 N ASP A 55 5.916 2.193 5.983 1.00 0.00 N ATOM 774 CA ASP A 55 6.469 1.368 7.053 1.00 0.00 C ATOM 775 C ASP A 55 7.655 0.555 6.513 1.00 0.00 C ATOM 776 O ASP A 55 7.511 -0.612 6.125 1.00 0.00 O ATOM 777 CB ASP A 55 5.384 0.445 7.634 1.00 0.00 C ATOM 778 CG ASP A 55 4.636 1.086 8.789 1.00 0.00 C ATOM 779 OD1 ASP A 55 5.280 1.406 9.811 1.00 0.00 O ATOM 780 OD2 ASP A 55 3.407 1.267 8.672 1.00 0.00 O1- ATOM 0 H ASP A 55 5.633 1.661 5.160 1.00 0.00 H new ATOM 0 HA ASP A 55 6.824 2.011 7.858 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.676 0.181 6.848 1.00 0.00 H new ATOM 0 HB3 ASP A 55 5.844 -0.483 7.973 1.00 0.00 H new ATOM 785 N SER A 56 8.833 1.199 6.477 1.00 0.00 N ATOM 786 CA SER A 56 10.069 0.578 5.973 1.00 0.00 C ATOM 787 C SER A 56 10.697 -0.410 6.976 1.00 0.00 C ATOM 788 O SER A 56 11.750 -0.996 6.699 1.00 0.00 O ATOM 789 CB SER A 56 11.083 1.668 5.612 1.00 0.00 C ATOM 790 OG SER A 56 10.523 2.610 4.713 1.00 0.00 O ATOM 0 H SER A 56 8.955 2.160 6.795 1.00 0.00 H new ATOM 0 HA SER A 56 9.800 0.002 5.087 1.00 0.00 H new ATOM 0 HB2 SER A 56 11.412 2.177 6.518 1.00 0.00 H new ATOM 0 HB3 SER A 56 11.966 1.213 5.163 1.00 0.00 H new ATOM 0 HG SER A 56 10.145 2.140 3.940 1.00 0.00 H new ATOM 796 N ALA A 57 10.039 -0.600 8.127 1.00 0.00 N ATOM 797 CA ALA A 57 10.526 -1.515 9.165 1.00 0.00 C ATOM 798 C ALA A 57 9.988 -2.935 8.960 1.00 0.00 C ATOM 799 O ALA A 57 10.731 -3.911 9.103 1.00 0.00 O ATOM 800 CB ALA A 57 10.149 -0.994 10.545 1.00 0.00 C ATOM 0 H ALA A 57 9.165 -0.130 8.362 1.00 0.00 H new ATOM 0 HA ALA A 57 11.612 -1.561 9.089 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.516 -1.682 11.306 1.00 0.00 H new ATOM 0 HB2 ALA A 57 10.596 -0.012 10.698 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.064 -0.915 10.620 1.00 0.00 H new ATOM 806 N ARG A 58 8.695 -3.036 8.627 1.00 0.00 N ATOM 807 CA ARG A 58 8.041 -4.327 8.397 1.00 0.00 C ATOM 808 C ARG A 58 7.731 -4.547 6.905 1.00 0.00 C ATOM 809 O ARG A 58 7.043 -5.508 6.542 1.00 0.00 O ATOM 810 CB ARG A 58 6.749 -4.410 9.224 1.00 0.00 C ATOM 811 CG ARG A 58 6.965 -4.790 10.686 1.00 0.00 C ATOM 812 CD ARG A 58 7.048 -3.562 11.581 1.00 0.00 C ATOM 813 NE ARG A 58 7.164 -3.923 12.998 1.00 0.00 N ATOM 814 CZ ARG A 58 8.062 -3.403 13.848 1.00 0.00 C ATOM 815 NH1 ARG A 58 8.944 -2.488 13.450 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 8.074 -3.805 15.112 1.00 0.00 N ATOM 0 H ARG A 58 8.079 -2.232 8.511 1.00 0.00 H new ATOM 0 HA ARG A 58 8.727 -5.114 8.712 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.242 -3.446 9.182 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.083 -5.141 8.765 1.00 0.00 H new ATOM 0 HG2 ARG A 58 6.148 -5.429 11.020 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.883 -5.371 10.779 1.00 0.00 H new ATOM 0 HD2 ARG A 58 7.907 -2.958 11.289 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.161 -2.946 11.435 1.00 0.00 H new ATOM 0 HE ARG A 58 6.515 -4.620 13.363 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.946 -2.169 12.481 1.00 0.00 H new ATOM 0 HH12 ARG A 58 9.618 -2.106 14.114 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.404 -4.504 15.431 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.754 -3.415 15.765 1.00 0.00 H new ATOM 830 N GLU A 59 8.263 -3.654 6.038 1.00 0.00 N ATOM 831 CA GLU A 59 8.057 -3.712 4.568 1.00 0.00 C ATOM 832 C GLU A 59 6.569 -3.558 4.207 1.00 0.00 C ATOM 833 O GLU A 59 6.007 -4.337 3.425 1.00 0.00 O ATOM 834 CB GLU A 59 8.647 -5.006 3.966 1.00 0.00 C ATOM 835 CG GLU A 59 10.169 -5.019 3.913 1.00 0.00 C ATOM 836 CD GLU A 59 10.711 -4.468 2.608 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.581 -5.157 1.573 1.00 0.00 O ATOM 838 OE2 GLU A 59 11.267 -3.349 2.621 1.00 0.00 O1- ATOM 0 H GLU A 59 8.847 -2.873 6.336 1.00 0.00 H new ATOM 0 HA GLU A 59 8.594 -2.871 4.129 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.306 -5.858 4.554 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.256 -5.138 2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.563 -4.432 4.743 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.525 -6.040 4.048 1.00 0.00 H new ATOM 845 N VAL A 60 5.947 -2.529 4.794 1.00 0.00 N ATOM 846 CA VAL A 60 4.526 -2.228 4.573 1.00 0.00 C ATOM 847 C VAL A 60 4.339 -0.725 4.311 1.00 0.00 C ATOM 848 O VAL A 60 5.229 0.073 4.607 1.00 0.00 O ATOM 849 CB VAL A 60 3.639 -2.644 5.791 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.182 -2.837 5.381 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.150 -3.913 6.473 1.00 0.00 C ATOM 0 H VAL A 60 6.411 -1.884 5.433 1.00 0.00 H new ATOM 0 HA VAL A 60 4.208 -2.807 3.706 1.00 0.00 H new ATOM 0 HB VAL A 60 3.702 -1.824 6.506 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.594 -3.126 6.252 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.792 -1.904 4.973 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.117 -3.619 4.624 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.501 -4.161 7.313 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.149 -4.736 5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.165 -3.748 6.835 1.00 0.00 H new ATOM 861 N CYS A 61 3.182 -0.358 3.735 1.00 0.00 N ATOM 862 CA CYS A 61 2.849 1.045 3.438 1.00 0.00 C ATOM 863 C CYS A 61 1.346 1.238 3.363 1.00 0.00 C ATOM 864 O CYS A 61 0.620 0.348 2.911 1.00 0.00 O ATOM 865 CB CYS A 61 3.471 1.503 2.117 1.00 0.00 C ATOM 866 SG CYS A 61 5.161 2.106 2.299 1.00 0.00 S ATOM 0 H CYS A 61 2.456 -1.021 3.464 1.00 0.00 H new ATOM 0 HA CYS A 61 3.258 1.646 4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.463 0.672 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.855 2.293 1.687 1.00 0.00 H new ATOM 0 HG CYS A 61 5.658 1.673 3.419 1.00 0.00 H new ATOM 872 N LEU A 62 0.892 2.409 3.810 1.00 0.00 N ATOM 873 CA LEU A 62 -0.521 2.755 3.770 1.00 0.00 C ATOM 874 C LEU A 62 -0.776 3.623 2.556 1.00 0.00 C ATOM 875 O LEU A 62 -0.024 4.564 2.293 1.00 0.00 O ATOM 876 CB LEU A 62 -0.966 3.489 5.046 1.00 0.00 C ATOM 877 CG LEU A 62 -2.336 3.082 5.647 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.433 2.979 4.580 1.00 0.00 C ATOM 879 CD2 LEU A 62 -2.221 1.775 6.420 1.00 0.00 C ATOM 0 H LEU A 62 1.490 3.135 4.205 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.102 1.835 3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.202 3.337 5.809 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.994 4.557 4.831 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.628 3.875 6.336 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.373 2.691 5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.554 3.944 4.088 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.153 2.228 3.841 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.194 1.509 6.833 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.883 0.985 5.750 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.503 1.894 7.232 1.00 0.00 H new ATOM 891 N VAL A 63 -1.834 3.297 1.823 1.00 0.00 N ATOM 892 CA VAL A 63 -2.167 4.021 0.604 1.00 0.00 C ATOM 893 C VAL A 63 -3.659 4.340 0.533 1.00 0.00 C ATOM 894 O VAL A 63 -4.500 3.543 0.961 1.00 0.00 O ATOM 895 CB VAL A 63 -1.688 3.238 -0.676 1.00 0.00 C ATOM 896 CG1 VAL A 63 -1.057 1.897 -0.320 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.801 3.028 -1.689 1.00 0.00 C ATOM 0 H VAL A 63 -2.475 2.537 2.052 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.631 4.970 0.631 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.931 3.872 -1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.741 1.390 -1.232 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.192 2.061 0.323 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.786 1.279 0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.412 2.483 -2.549 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.607 2.455 -1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.184 3.995 -2.015 1.00 0.00 H new ATOM 907 N GLN A 64 -3.961 5.520 -0.017 1.00 0.00 N ATOM 908 CA GLN A 64 -5.337 5.971 -0.210 1.00 0.00 C ATOM 909 C GLN A 64 -5.764 5.587 -1.623 1.00 0.00 C ATOM 910 O GLN A 64 -4.990 5.742 -2.571 1.00 0.00 O ATOM 911 CB GLN A 64 -5.463 7.489 -0.004 1.00 0.00 C ATOM 912 CG GLN A 64 -6.880 7.953 0.359 1.00 0.00 C ATOM 913 CD GLN A 64 -6.934 8.775 1.637 1.00 0.00 C ATOM 914 OE1 GLN A 64 -6.332 8.420 2.654 1.00 0.00 O ATOM 915 NE2 GLN A 64 -7.669 9.881 1.593 1.00 0.00 N ATOM 0 H GLN A 64 -3.259 6.186 -0.339 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.984 5.495 0.527 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.777 7.797 0.786 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.148 7.997 -0.916 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.283 8.545 -0.463 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.524 7.080 0.469 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -8.151 10.139 0.732 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -7.751 10.472 2.420 1.00 0.00 H new ATOM 924 N PHE A 65 -6.988 5.097 -1.758 1.00 0.00 N ATOM 925 CA PHE A 65 -7.490 4.639 -3.046 1.00 0.00 C ATOM 926 C PHE A 65 -8.510 5.600 -3.654 1.00 0.00 C ATOM 927 O PHE A 65 -9.025 6.488 -2.968 1.00 0.00 O ATOM 928 CB PHE A 65 -8.058 3.232 -2.860 1.00 0.00 C ATOM 929 CG PHE A 65 -6.994 2.236 -2.470 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.561 2.120 -1.155 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.409 1.442 -3.426 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.570 1.223 -0.815 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.418 0.543 -3.093 1.00 0.00 C ATOM 934 CZ PHE A 65 -4.999 0.434 -1.787 1.00 0.00 C ATOM 0 H PHE A 65 -7.653 5.006 -0.990 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.670 4.612 -3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.833 3.253 -2.093 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.534 2.909 -3.786 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -7.006 2.739 -0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.730 1.523 -4.454 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.243 1.140 0.211 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -4.971 -0.075 -3.857 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.223 -0.270 -1.525 1.00 0.00 H new ATOM 944 N GLU A 66 -8.792 5.407 -4.959 1.00 0.00 N ATOM 945 CA GLU A 66 -9.725 6.263 -5.713 1.00 0.00 C ATOM 946 C GLU A 66 -11.124 6.315 -5.096 1.00 0.00 C ATOM 947 O GLU A 66 -11.745 7.382 -5.079 1.00 0.00 O ATOM 948 CB GLU A 66 -9.818 5.816 -7.171 1.00 0.00 C ATOM 949 CG GLU A 66 -9.865 6.988 -8.147 1.00 0.00 C ATOM 950 CD GLU A 66 -8.487 7.544 -8.485 1.00 0.00 C ATOM 951 OE1 GLU A 66 -7.754 7.935 -7.550 1.00 0.00 O ATOM 952 OE2 GLU A 66 -8.144 7.598 -9.684 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.381 4.657 -5.515 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.314 7.271 -5.666 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.961 5.186 -7.408 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.710 5.204 -7.302 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -10.356 6.668 -9.066 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -10.476 7.783 -7.720 1.00 0.00 H new ATOM 959 N ASP A 67 -11.623 5.173 -4.594 1.00 0.00 N ATOM 960 CA ASP A 67 -12.949 5.142 -3.975 1.00 0.00 C ATOM 961 C ASP A 67 -12.872 5.502 -2.467 1.00 0.00 C ATOM 962 O ASP A 67 -13.660 5.015 -1.647 1.00 0.00 O ATOM 963 CB ASP A 67 -13.604 3.771 -4.236 1.00 0.00 C ATOM 964 CG ASP A 67 -15.084 3.728 -3.887 1.00 0.00 C ATOM 965 OD1 ASP A 67 -15.881 4.369 -4.604 1.00 0.00 O ATOM 966 OD2 ASP A 67 -15.441 3.052 -2.900 1.00 0.00 O1- ATOM 0 H ASP A 67 -11.135 4.277 -4.606 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.584 5.903 -4.429 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.479 3.512 -5.287 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.080 3.011 -3.656 1.00 0.00 H new ATOM 971 N ASP A 68 -11.900 6.388 -2.123 1.00 0.00 N ATOM 972 CA ASP A 68 -11.675 6.898 -0.747 1.00 0.00 C ATOM 973 C ASP A 68 -11.524 5.778 0.300 1.00 0.00 C ATOM 974 O ASP A 68 -12.290 5.704 1.271 1.00 0.00 O ATOM 975 CB ASP A 68 -12.789 7.884 -0.341 1.00 0.00 C ATOM 976 CG ASP A 68 -12.689 9.207 -1.076 1.00 0.00 C ATOM 977 OD1 ASP A 68 -11.970 10.104 -0.591 1.00 0.00 O ATOM 978 OD2 ASP A 68 -13.332 9.345 -2.138 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.244 6.772 -2.803 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.722 7.427 -0.767 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.761 7.433 -0.542 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.737 8.064 0.733 1.00 0.00 H new ATOM 983 N SER A 69 -10.531 4.910 0.093 1.00 0.00 N ATOM 984 CA SER A 69 -10.272 3.805 1.015 1.00 0.00 C ATOM 985 C SER A 69 -8.839 3.811 1.518 1.00 0.00 C ATOM 986 O SER A 69 -7.895 3.907 0.730 1.00 0.00 O ATOM 987 CB SER A 69 -10.565 2.456 0.349 1.00 0.00 C ATOM 988 OG SER A 69 -11.029 1.513 1.299 1.00 0.00 O ATOM 0 H SER A 69 -9.895 4.952 -0.703 1.00 0.00 H new ATOM 0 HA SER A 69 -10.939 3.945 1.866 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.312 2.587 -0.434 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.662 2.080 -0.132 1.00 0.00 H new ATOM 0 HG SER A 69 -11.211 0.660 0.852 1.00 0.00 H new ATOM 994 N GLN A 70 -8.691 3.732 2.843 1.00 0.00 N ATOM 995 CA GLN A 70 -7.379 3.658 3.475 1.00 0.00 C ATOM 996 C GLN A 70 -7.098 2.190 3.770 1.00 0.00 C ATOM 997 O GLN A 70 -7.514 1.649 4.803 1.00 0.00 O ATOM 998 CB GLN A 70 -7.324 4.512 4.748 1.00 0.00 C ATOM 999 CG GLN A 70 -6.726 5.895 4.525 1.00 0.00 C ATOM 1000 CD GLN A 70 -5.210 5.901 4.582 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.574 6.083 3.430 1.00 0.00 O flip ATOM 1002 NE2 GLN A 70 -4.616 5.743 5.649 1.00 0.00 N flip ATOM 0 H GLN A 70 -9.472 3.718 3.499 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.614 4.059 2.810 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.332 4.621 5.147 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.737 3.988 5.503 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.049 6.273 3.555 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -7.115 6.579 5.279 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -5.144 5.606 6.511 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.596 5.749 5.671 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.397 1.555 2.836 1.00 0.00 N ATOM 1012 CA PHE A 71 -6.108 0.132 2.921 1.00 0.00 C ATOM 1013 C PHE A 71 -4.610 -0.135 3.042 1.00 0.00 C ATOM 1014 O PHE A 71 -3.812 0.320 2.217 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.707 -0.546 1.672 1.00 0.00 C ATOM 1016 CG PHE A 71 -8.048 -1.242 1.852 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.876 -1.011 2.955 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.484 -2.130 0.885 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -10.091 -1.656 3.077 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.701 -2.777 1.005 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.502 -2.542 2.102 1.00 0.00 C ATOM 0 H PHE A 71 -6.017 2.010 2.006 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.558 -0.284 3.822 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.817 0.209 0.894 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.989 -1.279 1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.561 -0.319 3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.864 -2.321 0.022 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.719 -1.467 3.935 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.024 -3.466 0.239 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.450 -3.051 2.198 1.00 0.00 H new ATOM 1031 N LEU A 72 -4.255 -0.884 4.097 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.870 -1.255 4.402 1.00 0.00 C ATOM 1033 C LEU A 72 -2.370 -2.336 3.431 1.00 0.00 C ATOM 1034 O LEU A 72 -2.912 -3.447 3.393 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.805 -1.753 5.856 1.00 0.00 C ATOM 1036 CG LEU A 72 -1.404 -1.969 6.440 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -1.290 -1.321 7.810 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -1.095 -3.455 6.529 1.00 0.00 C ATOM 0 H LEU A 72 -4.930 -1.251 4.767 1.00 0.00 H new ATOM 0 HA LEU A 72 -2.222 -0.386 4.284 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -3.331 -1.036 6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -3.351 -2.694 5.920 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.677 -1.500 5.777 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.289 -1.485 8.208 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.475 -0.250 7.723 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -2.025 -1.762 8.483 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -0.097 -3.595 6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -1.828 -3.941 7.173 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.138 -3.896 5.533 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.344 -1.992 2.648 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.774 -2.927 1.663 1.00 0.00 C ATOM 1052 C VAL A 73 0.696 -3.217 1.939 1.00 0.00 C ATOM 1053 O VAL A 73 1.423 -2.373 2.472 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.900 -2.421 0.196 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -1.081 -3.595 -0.767 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -2.036 -1.411 0.038 1.00 0.00 C ATOM 0 H VAL A 73 -0.890 -1.079 2.673 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.362 -3.838 1.772 1.00 0.00 H new ATOM 0 HB VAL A 73 0.029 -1.907 -0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -1.167 -3.219 -1.787 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -0.220 -4.259 -0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.985 -4.144 -0.505 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -2.090 -1.083 -1.000 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.980 -1.878 0.320 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.850 -0.551 0.681 1.00 0.00 H new ATOM 1066 N LEU A 74 1.114 -4.428 1.551 1.00 0.00 N ATOM 1067 CA LEU A 74 2.494 -4.885 1.712 1.00 0.00 C ATOM 1068 C LEU A 74 3.314 -4.532 0.477 1.00 0.00 C ATOM 1069 O LEU A 74 2.782 -4.510 -0.635 1.00 0.00 O ATOM 1070 CB LEU A 74 2.546 -6.415 1.931 1.00 0.00 C ATOM 1071 CG LEU A 74 1.806 -6.999 3.161 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.082 -6.194 4.421 1.00 0.00 C ATOM 1073 CD2 LEU A 74 0.305 -7.105 2.906 1.00 0.00 C ATOM 0 H LEU A 74 0.501 -5.118 1.116 1.00 0.00 H new ATOM 0 HA LEU A 74 2.911 -4.385 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.141 -6.894 1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.594 -6.707 2.002 1.00 0.00 H new ATOM 0 HG LEU A 74 2.196 -8.004 3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.545 -6.636 5.260 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.152 -6.201 4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 74 1.748 -5.167 4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -0.186 -7.518 3.787 1.00 0.00 H new ATOM 0 HD22 LEU A 74 -0.099 -6.115 2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.126 -7.758 2.052 1.00 0.00 H new ATOM 1085 N TRP A 75 4.617 -4.286 0.673 1.00 0.00 N ATOM 1086 CA TRP A 75 5.533 -3.933 -0.432 1.00 0.00 C ATOM 1087 C TRP A 75 5.623 -5.042 -1.496 1.00 0.00 C ATOM 1088 O TRP A 75 6.114 -4.802 -2.603 1.00 0.00 O ATOM 1089 CB TRP A 75 6.939 -3.613 0.107 1.00 0.00 C ATOM 1090 CG TRP A 75 7.043 -2.333 0.908 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.037 -1.674 1.568 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.237 -1.565 1.145 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.529 -0.551 2.181 1.00 0.00 N ATOM 1094 CE2 TRP A 75 7.872 -0.462 1.941 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.579 -1.699 0.762 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 8.793 0.495 2.358 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.491 -0.747 1.180 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.093 0.338 1.971 1.00 0.00 C ATOM 0 H TRP A 75 5.066 -4.324 1.588 1.00 0.00 H new ATOM 0 HA TRP A 75 5.118 -3.047 -0.912 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.269 -4.443 0.732 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.629 -3.554 -0.735 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.006 -1.994 1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 75 5.981 0.112 2.729 1.00 0.00 H new ATOM 0 HE3 TRP A 75 9.895 -2.531 0.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.489 1.334 2.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.527 -0.842 0.892 1.00 0.00 H new ATOM 0 HH2 TRP A 75 10.829 1.065 2.281 1.00 0.00 H new ATOM 1109 N LYS A 76 5.144 -6.252 -1.150 1.00 0.00 N ATOM 1110 CA LYS A 76 5.151 -7.396 -2.079 1.00 0.00 C ATOM 1111 C LYS A 76 3.892 -7.405 -2.962 1.00 0.00 C ATOM 1112 O LYS A 76 3.934 -7.863 -4.108 1.00 0.00 O ATOM 1113 CB LYS A 76 5.295 -8.740 -1.330 1.00 0.00 C ATOM 1114 CG LYS A 76 4.439 -8.883 -0.070 1.00 0.00 C ATOM 1115 CD LYS A 76 4.726 -10.188 0.654 1.00 0.00 C ATOM 1116 CE LYS A 76 3.939 -10.292 1.950 1.00 0.00 C ATOM 1117 NZ LYS A 76 4.542 -11.278 2.888 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.748 -6.462 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 76 6.022 -7.278 -2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 76 5.040 -9.548 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 76 6.341 -8.873 -1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 76 4.632 -8.045 0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.384 -8.840 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.474 -11.028 0.006 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.792 -10.259 0.868 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.897 -9.314 2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.912 -10.582 1.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 3.976 -11.319 3.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 4.559 -12.217 2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.513 -10.988 3.120 1.00 0.00 H new ATOM 1131 N ASP A 77 2.780 -6.894 -2.411 1.00 0.00 N ATOM 1132 CA ASP A 77 1.502 -6.818 -3.129 1.00 0.00 C ATOM 1133 C ASP A 77 1.341 -5.468 -3.839 1.00 0.00 C ATOM 1134 O ASP A 77 0.298 -5.194 -4.446 1.00 0.00 O ATOM 1135 CB ASP A 77 0.339 -7.029 -2.154 1.00 0.00 C ATOM 1136 CG ASP A 77 -0.177 -8.454 -2.168 1.00 0.00 C ATOM 1137 OD1 ASP A 77 0.542 -9.351 -1.680 1.00 0.00 O ATOM 1138 OD2 ASP A 77 -1.299 -8.674 -2.670 1.00 0.00 O1- ATOM 0 H ASP A 77 2.743 -6.524 -1.461 1.00 0.00 H new ATOM 0 HA ASP A 77 1.494 -7.605 -3.884 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.663 -6.773 -1.145 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.474 -6.349 -2.410 1.00 0.00 H new ATOM 1143 N ILE A 78 2.388 -4.642 -3.773 1.00 0.00 N ATOM 1144 CA ILE A 78 2.372 -3.315 -4.380 1.00 0.00 C ATOM 1145 C ILE A 78 3.210 -3.274 -5.664 1.00 0.00 C ATOM 1146 O ILE A 78 4.292 -3.863 -5.738 1.00 0.00 O ATOM 1147 CB ILE A 78 2.863 -2.234 -3.369 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.859 -2.122 -2.208 1.00 0.00 C ATOM 1149 CG2 ILE A 78 3.046 -0.873 -4.048 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.416 -1.489 -0.953 1.00 0.00 C ATOM 0 H ILE A 78 3.262 -4.874 -3.301 1.00 0.00 H new ATOM 0 HA ILE A 78 1.340 -3.091 -4.649 1.00 0.00 H new ATOM 0 HB ILE A 78 3.835 -2.541 -2.983 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.000 -1.540 -2.542 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.493 -3.119 -1.964 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.389 -0.143 -3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.784 -0.960 -4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.095 -0.545 -4.468 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.639 -1.451 -0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.255 -2.081 -0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.755 -0.477 -1.176 1.00 0.00 H new ATOM 1162 N SER A 79 2.674 -2.565 -6.664 1.00 0.00 N ATOM 1163 CA SER A 79 3.332 -2.382 -7.956 1.00 0.00 C ATOM 1164 C SER A 79 3.290 -0.893 -8.342 1.00 0.00 C ATOM 1165 O SER A 79 2.217 -0.379 -8.665 1.00 0.00 O ATOM 1166 CB SER A 79 2.646 -3.234 -9.037 1.00 0.00 C ATOM 1167 OG SER A 79 3.599 -3.956 -9.798 1.00 0.00 O ATOM 0 H SER A 79 1.768 -2.102 -6.596 1.00 0.00 H new ATOM 0 HA SER A 79 4.370 -2.706 -7.878 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.948 -3.928 -8.569 1.00 0.00 H new ATOM 0 HB3 SER A 79 2.062 -2.591 -9.695 1.00 0.00 H new ATOM 0 HG SER A 79 3.138 -4.491 -10.477 1.00 0.00 H new ATOM 1173 N PRO A 80 4.443 -0.149 -8.297 1.00 0.00 N ATOM 1174 CA PRO A 80 4.468 1.290 -8.653 1.00 0.00 C ATOM 1175 C PRO A 80 3.862 1.577 -10.033 1.00 0.00 C ATOM 1176 O PRO A 80 4.305 1.031 -11.049 1.00 0.00 O ATOM 1177 CB PRO A 80 5.960 1.639 -8.625 1.00 0.00 C ATOM 1178 CG PRO A 80 6.553 0.658 -7.677 1.00 0.00 C ATOM 1179 CD PRO A 80 5.789 -0.621 -7.883 1.00 0.00 C ATOM 0 HA PRO A 80 3.866 1.885 -7.966 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.406 1.554 -9.616 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.122 2.663 -8.290 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.615 0.516 -7.875 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.464 1.006 -6.648 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.249 -1.246 -8.648 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.744 -1.215 -6.970 1.00 0.00 H new ATOM 1187 N ALA A 81 2.832 2.436 -10.041 1.00 0.00 N ATOM 1188 CA ALA A 81 2.118 2.813 -11.265 1.00 0.00 C ATOM 1189 C ALA A 81 2.896 3.843 -12.091 1.00 0.00 C ATOM 1190 O ALA A 81 3.017 3.701 -13.311 1.00 0.00 O ATOM 1191 CB ALA A 81 0.736 3.352 -10.914 1.00 0.00 C ATOM 0 H ALA A 81 2.473 2.887 -9.200 1.00 0.00 H new ATOM 0 HA ALA A 81 2.015 1.917 -11.878 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.211 3.630 -11.828 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.168 2.584 -10.389 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.839 4.228 -10.274 1.00 0.00 H new