USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 29 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 82:sc= 0.827 USER MOD Single : A 38 SER OG : rot -7:sc= 0.394 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 44 SER OG : rot -7:sc= 1.02 USER MOD Single : A 48 ASN : amide:sc= -0.0182 K(o=-0.018,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.344 -1.115 5.216 1.00 1.00 N ATOM 351 CA PRO A 26 40.022 -1.993 4.212 1.00 1.00 C ATOM 352 C PRO A 26 40.578 -1.222 3.013 1.00 1.00 C ATOM 353 O PRO A 26 41.730 -1.418 2.627 1.00 1.00 O ATOM 354 CB PRO A 26 38.918 -2.947 3.756 1.00 1.00 C ATOM 355 CG PRO A 26 37.906 -2.947 4.851 1.00 1.00 C ATOM 356 CD PRO A 26 37.970 -1.565 5.498 1.00 1.00 C ATOM 0 HA PRO A 26 40.887 -2.490 4.650 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.477 -2.615 2.816 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.312 -3.949 3.587 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.909 -3.146 4.458 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.123 -3.728 5.580 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.230 -0.888 5.071 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.776 -1.614 6.569 1.00 1.00 H new ATOM 364 N VAL A 27 39.771 -0.332 2.439 1.00 1.00 N ATOM 365 CA VAL A 27 40.235 0.465 1.305 1.00 1.00 C ATOM 366 C VAL A 27 41.252 1.503 1.768 1.00 1.00 C ATOM 367 O VAL A 27 42.223 1.781 1.067 1.00 1.00 O ATOM 368 CB VAL A 27 39.061 1.140 0.591 1.00 1.00 C ATOM 369 CG1 VAL A 27 38.195 0.067 -0.067 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.214 1.921 1.596 1.00 1.00 C ATOM 0 H VAL A 27 38.812 -0.146 2.732 1.00 1.00 H new ATOM 0 HA VAL A 27 40.720 -0.204 0.594 1.00 1.00 H new ATOM 0 HB VAL A 27 39.446 1.827 -0.162 1.00 1.00 H new ATOM 0 HG11 VAL A 27 37.356 0.539 -0.578 1.00 1.00 H new ATOM 0 HG12 VAL A 27 38.792 -0.490 -0.789 1.00 1.00 H new ATOM 0 HG13 VAL A 27 37.818 -0.615 0.696 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.382 2.397 1.078 1.00 1.00 H new ATOM 0 HG22 VAL A 27 37.828 1.239 2.354 1.00 1.00 H new ATOM 0 HG23 VAL A 27 38.828 2.684 2.074 1.00 1.00 H new ATOM 380 N LEU A 28 41.026 2.066 2.952 1.00 1.00 N ATOM 381 CA LEU A 28 41.944 3.070 3.498 1.00 1.00 C ATOM 382 C LEU A 28 43.326 2.465 3.741 1.00 1.00 C ATOM 383 O LEU A 28 44.350 3.095 3.465 1.00 1.00 O ATOM 384 CB LEU A 28 41.400 3.649 4.812 1.00 1.00 C ATOM 385 CG LEU A 28 40.178 4.536 4.524 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.494 4.922 5.839 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.609 5.812 3.786 1.00 1.00 C ATOM 0 H LEU A 28 40.227 1.850 3.548 1.00 1.00 H new ATOM 0 HA LEU A 28 42.031 3.873 2.766 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.123 2.841 5.489 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.174 4.232 5.311 1.00 1.00 H new ATOM 0 HG LEU A 28 39.482 3.977 3.899 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.629 5.551 5.628 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.170 4.020 6.359 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.196 5.470 6.467 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.734 6.431 3.588 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.315 6.368 4.403 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.084 5.544 2.843 1.00 1.00 H new ATOM 399 N GLN A 29 43.344 1.241 4.266 1.00 1.00 N ATOM 400 CA GLN A 29 44.597 0.553 4.552 1.00 1.00 C ATOM 401 C GLN A 29 45.380 0.302 3.269 1.00 1.00 C ATOM 402 O GLN A 29 46.596 0.480 3.241 1.00 1.00 O ATOM 403 CB GLN A 29 44.313 -0.780 5.246 1.00 1.00 C ATOM 404 CG GLN A 29 45.637 -1.465 5.583 1.00 1.00 C ATOM 405 CD GLN A 29 45.383 -2.700 6.439 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.306 -2.841 7.016 1.00 1.00 O ATOM 407 NE2 GLN A 29 46.314 -3.606 6.563 1.00 1.00 N ATOM 0 H GLN A 29 42.506 0.708 4.501 1.00 1.00 H new ATOM 0 HA GLN A 29 45.194 1.187 5.208 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.734 -0.614 6.155 1.00 1.00 H new ATOM 0 HB3 GLN A 29 43.713 -1.420 4.599 1.00 1.00 H new ATOM 0 HG2 GLN A 29 46.153 -1.748 4.666 1.00 1.00 H new ATOM 0 HG3 GLN A 29 46.289 -0.772 6.115 1.00 1.00 H new ATOM 0 HE21 GLN A 29 47.207 -3.489 6.084 1.00 1.00 H new ATOM 0 HE22 GLN A 29 46.149 -4.432 7.139 1.00 1.00 H new ATOM 416 N GLU A 30 44.685 -0.098 2.209 1.00 1.00 N ATOM 417 CA GLU A 30 45.354 -0.357 0.932 1.00 1.00 C ATOM 418 C GLU A 30 45.901 0.935 0.342 1.00 1.00 C ATOM 419 O GLU A 30 47.009 0.951 -0.183 1.00 1.00 O ATOM 420 CB GLU A 30 44.378 -0.983 -0.068 1.00 1.00 C ATOM 421 CG GLU A 30 43.964 -2.380 0.416 1.00 1.00 C ATOM 422 CD GLU A 30 45.164 -3.329 0.443 1.00 1.00 C ATOM 423 OE1 GLU A 30 46.117 -3.069 -0.270 1.00 1.00 O ATOM 424 OE2 GLU A 30 45.101 -4.321 1.159 1.00 1.00 O ATOM 0 H GLU A 30 43.676 -0.249 2.203 1.00 1.00 H new ATOM 0 HA GLU A 30 46.176 -1.047 1.121 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.498 -0.350 -0.176 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.844 -1.052 -1.051 1.00 1.00 H new ATOM 0 HG2 GLU A 30 43.529 -2.309 1.413 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.192 -2.782 -0.240 1.00 1.00 H new ATOM 431 N ILE A 31 45.141 2.011 0.441 1.00 1.00 N ATOM 432 CA ILE A 31 45.593 3.304 -0.074 1.00 1.00 C ATOM 433 C ILE A 31 46.810 3.784 0.727 1.00 1.00 C ATOM 434 O ILE A 31 47.774 4.330 0.164 1.00 1.00 O ATOM 435 CB ILE A 31 44.465 4.341 0.008 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.331 3.947 -0.952 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.015 5.714 -0.388 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.100 4.799 -0.668 1.00 1.00 C ATOM 0 H ILE A 31 44.215 2.023 0.868 1.00 1.00 H new ATOM 0 HA ILE A 31 45.876 3.185 -1.120 1.00 1.00 H new ATOM 0 HB ILE A 31 44.077 4.380 1.026 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.651 4.086 -1.985 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.090 2.891 -0.832 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.218 6.455 -0.332 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.819 5.994 0.292 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.400 5.672 -1.407 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.298 4.518 -1.350 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.776 4.638 0.360 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.345 5.851 -0.811 1.00 1.00 H new ATOM 450 N TYR A 32 46.747 3.604 2.040 1.00 1.00 N ATOM 451 CA TYR A 32 47.852 4.029 2.898 1.00 1.00 C ATOM 452 C TYR A 32 49.114 3.251 2.544 1.00 1.00 C ATOM 453 O TYR A 32 50.190 3.829 2.407 1.00 1.00 O ATOM 454 CB TYR A 32 47.503 3.829 4.380 1.00 1.00 C ATOM 455 CG TYR A 32 48.701 4.184 5.228 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.026 5.525 5.465 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.484 3.166 5.781 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.133 5.850 6.258 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.591 3.488 6.577 1.00 1.00 C ATOM 460 CZ TYR A 32 50.915 4.830 6.817 1.00 1.00 C ATOM 461 OH TYR A 32 52.004 5.148 7.606 1.00 1.00 O ATOM 0 H TYR A 32 45.961 3.176 2.529 1.00 1.00 H new ATOM 0 HA TYR A 32 48.029 5.092 2.731 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.652 4.454 4.652 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.210 2.795 4.560 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.422 6.310 5.035 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.235 2.132 5.595 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.384 6.885 6.439 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.195 2.702 7.006 1.00 1.00 H new ATOM 0 HH TYR A 32 52.436 4.324 7.915 1.00 1.00 H new ATOM 471 N LEU A 33 48.978 1.941 2.386 1.00 1.00 N ATOM 472 CA LEU A 33 50.115 1.102 2.032 1.00 1.00 C ATOM 473 C LEU A 33 50.663 1.490 0.657 1.00 1.00 C ATOM 474 O LEU A 33 51.877 1.579 0.462 1.00 1.00 O ATOM 475 CB LEU A 33 49.680 -0.368 2.046 1.00 1.00 C ATOM 476 CG LEU A 33 50.858 -1.286 1.667 1.00 1.00 C ATOM 477 CD1 LEU A 33 52.022 -1.078 2.641 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.410 -2.755 1.721 1.00 1.00 C ATOM 0 H LEU A 33 48.097 1.439 2.497 1.00 1.00 H new ATOM 0 HA LEU A 33 50.912 1.248 2.761 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.309 -0.634 3.036 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.857 -0.516 1.347 1.00 1.00 H new ATOM 0 HG LEU A 33 51.184 -1.039 0.657 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.849 -1.732 2.364 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.350 -0.039 2.599 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.696 -1.315 3.654 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.246 -3.401 1.452 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.075 -2.996 2.730 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.591 -2.912 1.019 1.00 1.00 H new ATOM 490 N SER A 34 49.760 1.736 -0.284 1.00 1.00 N ATOM 491 CA SER A 34 50.158 2.136 -1.625 1.00 1.00 C ATOM 492 C SER A 34 50.866 3.487 -1.589 1.00 1.00 C ATOM 493 O SER A 34 51.831 3.716 -2.320 1.00 1.00 O ATOM 494 CB SER A 34 48.929 2.204 -2.534 1.00 1.00 C ATOM 495 OG SER A 34 48.394 0.893 -2.707 1.00 1.00 O ATOM 0 H SER A 34 48.752 1.666 -0.143 1.00 1.00 H new ATOM 0 HA SER A 34 50.851 1.395 -2.022 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.177 2.861 -2.098 1.00 1.00 H new ATOM 0 HB3 SER A 34 49.201 2.628 -3.501 1.00 1.00 H new ATOM 0 HG SER A 34 47.834 0.664 -1.936 1.00 1.00 H new ATOM 501 N GLY A 35 50.373 4.387 -0.747 1.00 1.00 N ATOM 502 CA GLY A 35 50.972 5.711 -0.636 1.00 1.00 C ATOM 503 C GLY A 35 52.398 5.634 -0.095 1.00 1.00 C ATOM 504 O GLY A 35 53.270 6.376 -0.540 1.00 1.00 O ATOM 0 H GLY A 35 49.570 4.228 -0.138 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.978 6.192 -1.614 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.365 6.333 0.022 1.00 1.00 H new ATOM 508 N LEU A 36 52.652 4.743 0.859 1.00 1.00 N ATOM 509 CA LEU A 36 53.986 4.620 1.430 1.00 1.00 C ATOM 510 C LEU A 36 54.987 4.212 0.357 1.00 1.00 C ATOM 511 O LEU A 36 56.107 4.732 0.312 1.00 1.00 O ATOM 512 CB LEU A 36 53.985 3.573 2.547 1.00 1.00 C ATOM 513 CG LEU A 36 53.195 4.097 3.754 1.00 1.00 C ATOM 514 CD1 LEU A 36 53.025 2.968 4.771 1.00 1.00 C ATOM 515 CD2 LEU A 36 53.941 5.267 4.413 1.00 1.00 C ATOM 0 H LEU A 36 51.960 4.103 1.248 1.00 1.00 H new ATOM 0 HA LEU A 36 54.276 5.588 1.840 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.542 2.645 2.187 1.00 1.00 H new ATOM 0 HB3 LEU A 36 55.009 3.344 2.843 1.00 1.00 H new ATOM 0 HG LEU A 36 52.219 4.446 3.416 1.00 1.00 H new ATOM 0 HD11 LEU A 36 52.464 3.334 5.631 1.00 1.00 H new ATOM 0 HD12 LEU A 36 52.484 2.142 4.310 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.006 2.622 5.098 1.00 1.00 H new ATOM 0 HD21 LEU A 36 53.369 5.628 5.267 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.922 4.930 4.749 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.063 6.074 3.691 1.00 1.00 H new ATOM 527 N ARG A 37 54.589 3.293 -0.507 1.00 1.00 N ATOM 528 CA ARG A 37 55.481 2.850 -1.569 1.00 1.00 C ATOM 529 C ARG A 37 55.793 3.999 -2.531 1.00 1.00 C ATOM 530 O ARG A 37 56.940 4.188 -2.934 1.00 1.00 O ATOM 531 CB ARG A 37 54.842 1.697 -2.344 1.00 1.00 C ATOM 532 CG ARG A 37 54.829 0.440 -1.469 1.00 1.00 C ATOM 533 CD ARG A 37 54.157 -0.707 -2.225 1.00 1.00 C ATOM 534 NE ARG A 37 52.734 -0.431 -2.397 1.00 1.00 N ATOM 535 CZ ARG A 37 51.944 -1.274 -3.056 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.438 -2.371 -3.559 1.00 1.00 N ATOM 537 NH2 ARG A 37 50.675 -1.007 -3.205 1.00 1.00 N ATOM 0 H ARG A 37 53.672 2.845 -0.497 1.00 1.00 H new ATOM 0 HA ARG A 37 56.411 2.511 -1.112 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.825 1.960 -2.636 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.399 1.509 -3.262 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.848 0.163 -1.199 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.295 0.638 -0.539 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.630 -0.837 -3.198 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.291 -1.640 -1.678 1.00 1.00 H new ATOM 0 HE ARG A 37 52.338 0.424 -2.005 1.00 1.00 H new ATOM 0 HH11 ARG A 37 53.430 -2.582 -3.447 1.00 1.00 H new ATOM 0 HH12 ARG A 37 51.833 -3.018 -4.064 1.00 1.00 H new ATOM 0 HH21 ARG A 37 50.285 -0.149 -2.815 1.00 1.00 H new ATOM 0 HH22 ARG A 37 50.073 -1.657 -3.711 1.00 1.00 H new ATOM 551 N SER A 38 54.765 4.779 -2.867 1.00 1.00 N ATOM 552 CA SER A 38 54.922 5.934 -3.753 1.00 1.00 C ATOM 553 C SER A 38 55.663 7.076 -3.056 1.00 1.00 C ATOM 554 O SER A 38 56.417 7.819 -3.686 1.00 1.00 O ATOM 555 CB SER A 38 53.548 6.421 -4.214 1.00 1.00 C ATOM 556 OG SER A 38 52.763 6.750 -3.076 1.00 1.00 O ATOM 0 H SER A 38 53.811 4.631 -2.538 1.00 1.00 H new ATOM 0 HA SER A 38 55.513 5.621 -4.614 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.656 7.292 -4.861 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.053 5.647 -4.801 1.00 1.00 H new ATOM 0 HG SER A 38 53.236 6.477 -2.262 1.00 1.00 H new ATOM 562 N TRP A 39 55.427 7.211 -1.755 1.00 1.00 N ATOM 563 CA TRP A 39 56.046 8.268 -0.956 1.00 1.00 C ATOM 564 C TRP A 39 57.566 8.180 -0.967 1.00 1.00 C ATOM 565 O TRP A 39 58.243 9.201 -0.939 1.00 1.00 O ATOM 566 CB TRP A 39 55.548 8.186 0.488 1.00 1.00 C ATOM 567 CG TRP A 39 54.135 8.689 0.593 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.306 8.969 -0.448 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.374 8.986 1.803 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.094 9.406 0.050 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.086 9.436 1.428 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.674 8.907 3.176 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.130 9.794 2.380 1.00 1.00 C ATOM 574 CZ3 TRP A 39 52.713 9.267 4.136 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.443 9.709 3.738 1.00 1.00 C ATOM 0 H TRP A 39 54.807 6.597 -1.226 1.00 1.00 H new ATOM 0 HA TRP A 39 55.761 9.221 -1.402 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.599 7.155 0.837 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.198 8.774 1.136 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.555 8.866 -1.494 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.300 9.674 -0.532 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.649 8.568 3.494 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.154 10.135 2.068 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 52.954 9.203 5.187 1.00 1.00 H new ATOM 0 HH2 TRP A 39 50.708 9.983 4.481 1.00 1.00 H new ATOM 586 N LYS A 40 58.115 6.977 -0.996 1.00 1.00 N ATOM 587 CA LYS A 40 59.566 6.855 -0.981 1.00 1.00 C ATOM 588 C LYS A 40 60.156 7.616 -2.166 1.00 1.00 C ATOM 589 O LYS A 40 61.190 8.268 -2.017 1.00 1.00 O ATOM 590 CB LYS A 40 59.970 5.381 -1.061 1.00 1.00 C ATOM 591 CG LYS A 40 59.557 4.666 0.228 1.00 1.00 C ATOM 592 CD LYS A 40 59.944 3.189 0.138 1.00 1.00 C ATOM 593 CE LYS A 40 59.536 2.478 1.428 1.00 1.00 C ATOM 594 NZ LYS A 40 59.907 1.037 1.342 1.00 1.00 N ATOM 0 H LYS A 40 57.600 6.097 -1.029 1.00 1.00 H new ATOM 0 HA LYS A 40 59.949 7.277 -0.052 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.493 4.909 -1.920 1.00 1.00 H new ATOM 0 HB3 LYS A 40 61.047 5.296 -1.207 1.00 1.00 H new ATOM 0 HG2 LYS A 40 60.045 5.129 1.086 1.00 1.00 H new ATOM 0 HG3 LYS A 40 58.482 4.763 0.382 1.00 1.00 H new ATOM 0 HD2 LYS A 40 59.453 2.724 -0.717 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.018 3.092 -0.020 1.00 1.00 H new ATOM 0 HE2 LYS A 40 60.030 2.941 2.282 1.00 1.00 H new ATOM 0 HE3 LYS A 40 58.462 2.579 1.587 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 59.629 0.554 2.220 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 59.416 0.600 0.536 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 60.935 0.950 1.210 1.00 1.00 H new ATOM 608 N ARG A 41 59.530 7.556 -3.332 1.00 1.00 N ATOM 609 CA ARG A 41 60.072 8.277 -4.479 1.00 1.00 C ATOM 610 C ARG A 41 60.132 9.784 -4.199 1.00 1.00 C ATOM 611 O ARG A 41 61.118 10.465 -4.484 1.00 1.00 O ATOM 612 CB ARG A 41 59.201 8.016 -5.713 1.00 1.00 C ATOM 613 CG ARG A 41 59.815 8.695 -6.943 1.00 1.00 C ATOM 614 CD ARG A 41 58.934 8.431 -8.163 1.00 1.00 C ATOM 615 NE ARG A 41 58.970 7.016 -8.514 1.00 1.00 N ATOM 616 CZ ARG A 41 58.261 6.541 -9.532 1.00 1.00 C ATOM 617 NH1 ARG A 41 57.518 7.347 -10.242 1.00 1.00 N ATOM 618 NH2 ARG A 41 58.310 5.271 -9.824 1.00 1.00 N ATOM 0 H ARG A 41 58.672 7.033 -3.510 1.00 1.00 H new ATOM 0 HA ARG A 41 61.085 7.919 -4.663 1.00 1.00 H new ATOM 0 HB2 ARG A 41 59.113 6.943 -5.886 1.00 1.00 H new ATOM 0 HB3 ARG A 41 58.193 8.395 -5.543 1.00 1.00 H new ATOM 0 HG2 ARG A 41 59.906 9.768 -6.772 1.00 1.00 H new ATOM 0 HG3 ARG A 41 60.821 8.314 -7.118 1.00 1.00 H new ATOM 0 HD2 ARG A 41 57.909 8.735 -7.953 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.278 9.031 -9.006 1.00 1.00 H new ATOM 0 HE ARG A 41 59.550 6.379 -7.968 1.00 1.00 H new ATOM 0 HH11 ARG A 41 57.482 8.341 -10.015 1.00 1.00 H new ATOM 0 HH12 ARG A 41 56.973 6.983 -11.024 1.00 1.00 H new ATOM 0 HH21 ARG A 41 58.893 4.643 -9.271 1.00 1.00 H new ATOM 0 HH22 ARG A 41 57.766 4.906 -10.606 1.00 1.00 H new ATOM 632 N HIS A 42 59.035 10.260 -3.612 1.00 1.00 N ATOM 633 CA HIS A 42 58.884 11.671 -3.237 1.00 1.00 C ATOM 634 C HIS A 42 59.752 12.016 -2.019 1.00 1.00 C ATOM 635 O HIS A 42 60.306 13.111 -1.922 1.00 1.00 O ATOM 636 CB HIS A 42 57.418 11.973 -2.917 1.00 1.00 C ATOM 637 CG HIS A 42 56.589 11.829 -4.166 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.632 12.758 -5.193 1.00 1.00 N ATOM 639 CD2 HIS A 42 55.692 10.868 -4.566 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.784 12.343 -6.152 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.186 11.195 -5.821 1.00 1.00 N ATOM 0 H HIS A 42 58.226 9.683 -3.382 1.00 1.00 H new ATOM 0 HA HIS A 42 59.211 12.280 -4.080 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.055 11.292 -2.147 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.323 12.983 -2.519 1.00 1.00 H new ATOM 0 HD2 HIS A 42 55.421 9.993 -3.994 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.608 12.873 -7.076 1.00 1.00 H new ATOM 0 HE2 HIS A 42 54.505 10.671 -6.370 1.00 1.00 H new ATOM 649 N LEU A 43 59.872 11.056 -1.111 1.00 1.00 N ATOM 650 CA LEU A 43 60.673 11.191 0.108 1.00 1.00 C ATOM 651 C LEU A 43 62.148 10.883 -0.133 1.00 1.00 C ATOM 652 O LEU A 43 62.960 10.992 0.785 1.00 1.00 O ATOM 653 CB LEU A 43 60.123 10.324 1.243 1.00 1.00 C ATOM 654 CG LEU A 43 59.035 11.096 2.012 1.00 1.00 C ATOM 655 CD1 LEU A 43 57.898 11.529 1.079 1.00 1.00 C ATOM 656 CD2 LEU A 43 58.464 10.196 3.109 1.00 1.00 C ATOM 0 H LEU A 43 59.412 10.150 -1.197 1.00 1.00 H new ATOM 0 HA LEU A 43 60.600 12.236 0.410 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.709 9.400 0.839 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.929 10.042 1.921 1.00 1.00 H new ATOM 0 HG LEU A 43 59.487 11.989 2.444 1.00 1.00 H new ATOM 0 HD11 LEU A 43 57.145 12.072 1.651 1.00 1.00 H new ATOM 0 HD12 LEU A 43 58.296 12.176 0.297 1.00 1.00 H new ATOM 0 HD13 LEU A 43 57.444 10.648 0.626 1.00 1.00 H new ATOM 0 HD21 LEU A 43 57.693 10.736 3.658 1.00 1.00 H new ATOM 0 HD22 LEU A 43 58.031 9.303 2.658 1.00 1.00 H new ATOM 0 HD23 LEU A 43 59.261 9.906 3.794 1.00 1.00 H new ATOM 668 N SER A 44 62.490 10.438 -1.339 1.00 1.00 N ATOM 669 CA SER A 44 63.865 10.053 -1.639 1.00 1.00 C ATOM 670 C SER A 44 64.857 11.152 -1.265 1.00 1.00 C ATOM 671 O SER A 44 65.913 10.852 -0.711 1.00 1.00 O ATOM 672 CB SER A 44 63.998 9.739 -3.129 1.00 1.00 C ATOM 673 OG SER A 44 63.099 8.692 -3.470 1.00 1.00 O ATOM 0 H SER A 44 61.840 10.336 -2.118 1.00 1.00 H new ATOM 0 HA SER A 44 64.098 9.170 -1.044 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.780 10.628 -3.721 1.00 1.00 H new ATOM 0 HB3 SER A 44 65.022 9.445 -3.361 1.00 1.00 H new ATOM 0 HG SER A 44 62.685 8.338 -2.655 1.00 1.00 H new ATOM 679 N ARG A 45 64.557 12.411 -1.573 1.00 1.00 N ATOM 680 CA ARG A 45 65.509 13.470 -1.249 1.00 1.00 C ATOM 681 C ARG A 45 65.757 13.519 0.255 1.00 1.00 C ATOM 682 O ARG A 45 66.905 13.529 0.703 1.00 1.00 O ATOM 683 CB ARG A 45 64.971 14.822 -1.730 1.00 1.00 C ATOM 684 CG ARG A 45 66.016 15.913 -1.482 1.00 1.00 C ATOM 685 CD ARG A 45 65.485 17.252 -1.996 1.00 1.00 C ATOM 686 NE ARG A 45 64.322 17.665 -1.217 1.00 1.00 N ATOM 687 CZ ARG A 45 63.633 18.755 -1.538 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.993 19.474 -2.566 1.00 1.00 N ATOM 689 NH2 ARG A 45 62.597 19.107 -0.826 1.00 1.00 N ATOM 0 H ARG A 45 63.697 12.716 -2.029 1.00 1.00 H new ATOM 0 HA ARG A 45 66.451 13.258 -1.754 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.730 14.771 -2.792 1.00 1.00 H new ATOM 0 HB3 ARG A 45 64.047 15.064 -1.205 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.240 15.982 -0.417 1.00 1.00 H new ATOM 0 HG3 ARG A 45 66.948 15.661 -1.988 1.00 1.00 H new ATOM 0 HD2 ARG A 45 66.265 18.011 -1.929 1.00 1.00 H new ATOM 0 HD3 ARG A 45 65.215 17.165 -3.048 1.00 1.00 H new ATOM 0 HE ARG A 45 64.033 17.108 -0.413 1.00 1.00 H new ATOM 0 HH11 ARG A 45 64.803 19.199 -3.122 1.00 1.00 H new ATOM 0 HH12 ARG A 45 63.465 20.311 -2.813 1.00 1.00 H new ATOM 0 HH21 ARG A 45 62.316 18.545 -0.022 1.00 1.00 H new ATOM 0 HH22 ARG A 45 62.069 19.944 -1.073 1.00 1.00 H new ATOM 703 N PHE A 46 64.680 13.535 1.033 1.00 1.00 N ATOM 704 CA PHE A 46 64.779 13.566 2.488 1.00 1.00 C ATOM 705 C PHE A 46 65.484 12.319 3.012 1.00 1.00 C ATOM 706 O PHE A 46 66.349 12.396 3.885 1.00 1.00 O ATOM 707 CB PHE A 46 63.383 13.659 3.104 1.00 1.00 C ATOM 708 CG PHE A 46 63.497 13.703 4.608 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.937 14.871 5.241 1.00 1.00 C ATOM 710 CD2 PHE A 46 63.162 12.577 5.370 1.00 1.00 C ATOM 711 CE1 PHE A 46 64.044 14.913 6.637 1.00 1.00 C ATOM 712 CE2 PHE A 46 63.269 12.619 6.764 1.00 1.00 C ATOM 713 CZ PHE A 46 63.710 13.786 7.398 1.00 1.00 C ATOM 0 H PHE A 46 63.724 13.527 0.678 1.00 1.00 H new ATOM 0 HA PHE A 46 65.363 14.442 2.771 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.873 14.551 2.741 1.00 1.00 H new ATOM 0 HB3 PHE A 46 62.782 12.802 2.799 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.194 15.740 4.653 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.821 11.676 4.881 1.00 1.00 H new ATOM 0 HE1 PHE A 46 64.384 15.814 7.126 1.00 1.00 H new ATOM 0 HE2 PHE A 46 63.011 11.750 7.351 1.00 1.00 H new ATOM 0 HZ PHE A 46 63.793 13.817 8.474 1.00 1.00 H new ATOM 723 N TRP A 47 65.092 11.172 2.472 1.00 1.00 N ATOM 724 CA TRP A 47 65.667 9.895 2.880 1.00 1.00 C ATOM 725 C TRP A 47 67.158 9.820 2.565 1.00 1.00 C ATOM 726 O TRP A 47 67.947 9.321 3.367 1.00 1.00 O ATOM 727 CB TRP A 47 64.941 8.750 2.172 1.00 1.00 C ATOM 728 CG TRP A 47 65.669 7.467 2.424 1.00 1.00 C ATOM 729 CD1 TRP A 47 65.465 6.654 3.487 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.707 6.836 1.618 1.00 1.00 C ATOM 731 NE1 TRP A 47 66.314 5.566 3.385 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.099 5.633 2.251 1.00 1.00 C ATOM 733 CE3 TRP A 47 67.340 7.188 0.414 1.00 1.00 C ATOM 734 CZ2 TRP A 47 68.085 4.808 1.707 1.00 1.00 C ATOM 735 CZ3 TRP A 47 68.332 6.361 -0.137 1.00 1.00 C ATOM 736 CH2 TRP A 47 68.703 5.173 0.509 1.00 1.00 C ATOM 0 H TRP A 47 64.377 11.099 1.749 1.00 1.00 H new ATOM 0 HA TRP A 47 65.544 9.807 3.959 1.00 1.00 H new ATOM 0 HB2 TRP A 47 63.916 8.676 2.534 1.00 1.00 H new ATOM 0 HB3 TRP A 47 64.887 8.946 1.101 1.00 1.00 H new ATOM 0 HD1 TRP A 47 64.756 6.826 4.284 1.00 1.00 H new ATOM 0 HE1 TRP A 47 66.355 4.807 4.065 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.062 8.101 -0.091 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.368 3.894 2.209 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 68.812 6.641 -1.063 1.00 1.00 H new ATOM 0 HH2 TRP A 47 69.466 4.541 0.080 1.00 1.00 H new ATOM 747 N ASN A 48 67.536 10.319 1.391 1.00 1.00 N ATOM 748 CA ASN A 48 68.934 10.302 0.978 1.00 1.00 C ATOM 749 C ASN A 48 69.781 11.154 1.916 1.00 1.00 C ATOM 750 O ASN A 48 70.897 10.777 2.276 1.00 1.00 O ATOM 751 CB ASN A 48 69.063 10.831 -0.452 1.00 1.00 C ATOM 752 CG ASN A 48 70.526 10.822 -0.884 1.00 1.00 C ATOM 753 OD1 ASN A 48 71.309 10.002 -0.406 1.00 1.00 O ATOM 754 ND2 ASN A 48 70.942 11.690 -1.766 1.00 1.00 N ATOM 0 H ASN A 48 66.898 10.737 0.714 1.00 1.00 H new ATOM 0 HA ASN A 48 69.292 9.273 1.018 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.472 10.216 -1.130 1.00 1.00 H new ATOM 0 HB3 ASN A 48 68.665 11.844 -0.511 1.00 1.00 H new ATOM 0 HD21 ASN A 48 71.919 11.690 -2.061 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.290 12.368 -2.160 1.00 1.00 H new