USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 339 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 44 HIS : no HD1:sc= -0.065 X(o=1.4,f=1.4) USER MOD Set 1.2: A 45 ASN : amide:sc= 0.0655 X(o=1.4,f=1.2) USER MOD Set 1.3: A 49 TYR OH : rot 98:sc= 1.37 USER MOD Single : A 29 ASN : amide:sc= 0.0958 K(o=0.096,f=-0.78) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc=-0.00351 X(o=-0.0035,f=-0.3) USER MOD Single : A 39 LYS NZ :NH3+ 178:sc= 0.243 (180deg=0.231) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 53 LYS NZ :NH3+ -135:sc= -0.92 (180deg=-3.23!) USER MOD Single : A 54 THR OG1 : rot 79:sc= -1.06 USER MOD Single : A 55 GLN : amide:sc= -0.769 K(o=-0.77,f=-4.8!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.0152 USER MOD Single : A 63 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0101) USER MOD ----------------------------------------------------------------- ATOM 355 N ALA A 23 49.971 -16.381 26.019 1.00 0.00 N ATOM 356 CA ALA A 23 49.361 -17.574 26.632 1.00 0.00 C ATOM 357 C ALA A 23 50.244 -18.091 27.779 1.00 0.00 C ATOM 358 O ALA A 23 49.751 -18.342 28.882 1.00 0.00 O ATOM 359 CB ALA A 23 49.121 -18.669 25.576 1.00 0.00 C ATOM 0 HA ALA A 23 48.391 -17.297 27.046 1.00 0.00 H new ATOM 0 HB1 ALA A 23 48.670 -19.540 26.051 1.00 0.00 H new ATOM 0 HB2 ALA A 23 48.451 -18.290 24.804 1.00 0.00 H new ATOM 0 HB3 ALA A 23 50.071 -18.953 25.124 1.00 0.00 H new ATOM 365 N ALA A 24 51.555 -18.214 27.498 1.00 0.00 N ATOM 366 CA ALA A 24 52.561 -18.622 28.488 1.00 0.00 C ATOM 367 C ALA A 24 53.964 -18.304 27.958 1.00 0.00 C ATOM 368 O ALA A 24 54.369 -18.845 26.921 1.00 0.00 O ATOM 369 CB ALA A 24 52.440 -20.123 28.811 1.00 0.00 C ATOM 0 H ALA A 24 51.944 -18.032 26.573 1.00 0.00 H new ATOM 0 HA ALA A 24 52.388 -18.065 29.409 1.00 0.00 H new ATOM 0 HB1 ALA A 24 53.196 -20.399 29.546 1.00 0.00 H new ATOM 0 HB2 ALA A 24 51.449 -20.330 29.215 1.00 0.00 H new ATOM 0 HB3 ALA A 24 52.590 -20.704 27.901 1.00 0.00 H new ATOM 375 N GLU A 25 54.689 -17.416 28.667 1.00 0.00 N ATOM 376 CA GLU A 25 56.100 -17.096 28.383 1.00 0.00 C ATOM 377 C GLU A 25 56.999 -18.188 28.991 1.00 0.00 C ATOM 378 O GLU A 25 57.690 -17.965 29.995 1.00 0.00 O ATOM 379 CB GLU A 25 56.461 -15.693 28.950 1.00 0.00 C ATOM 380 CG GLU A 25 55.604 -14.543 28.399 1.00 0.00 C ATOM 381 CD GLU A 25 55.933 -13.191 29.058 1.00 0.00 C ATOM 382 OE1 GLU A 25 55.430 -12.926 30.172 1.00 0.00 O ATOM 383 OE2 GLU A 25 56.719 -12.404 28.484 1.00 0.00 O ATOM 0 H GLU A 25 54.308 -16.898 29.458 1.00 0.00 H new ATOM 0 HA GLU A 25 56.260 -17.068 27.305 1.00 0.00 H new ATOM 0 HB2 GLU A 25 56.360 -15.717 30.035 1.00 0.00 H new ATOM 0 HB3 GLU A 25 57.509 -15.485 28.732 1.00 0.00 H new ATOM 0 HG2 GLU A 25 55.756 -14.465 27.323 1.00 0.00 H new ATOM 0 HG3 GLU A 25 54.550 -14.773 28.556 1.00 0.00 H new ATOM 390 N ARG A 26 56.938 -19.390 28.401 1.00 0.00 N ATOM 391 CA ARG A 26 57.685 -20.567 28.872 1.00 0.00 C ATOM 392 C ARG A 26 58.512 -21.134 27.712 1.00 0.00 C ATOM 393 O ARG A 26 58.037 -21.979 26.952 1.00 0.00 O ATOM 394 CB ARG A 26 56.706 -21.624 29.459 1.00 0.00 C ATOM 395 CG ARG A 26 57.375 -22.901 30.023 1.00 0.00 C ATOM 396 CD ARG A 26 58.393 -22.604 31.135 1.00 0.00 C ATOM 397 NE ARG A 26 58.921 -23.834 31.728 1.00 0.00 N ATOM 398 CZ ARG A 26 59.732 -23.900 32.790 1.00 0.00 C ATOM 399 NH1 ARG A 26 60.208 -22.797 33.360 1.00 0.00 N ATOM 400 NH2 ARG A 26 60.077 -25.079 33.268 1.00 0.00 N ATOM 0 H ARG A 26 56.365 -19.575 27.578 1.00 0.00 H new ATOM 0 HA ARG A 26 58.368 -20.282 29.672 1.00 0.00 H new ATOM 0 HB2 ARG A 26 56.125 -21.156 30.254 1.00 0.00 H new ATOM 0 HB3 ARG A 26 56.002 -21.916 28.680 1.00 0.00 H new ATOM 0 HG2 ARG A 26 56.604 -23.567 30.412 1.00 0.00 H new ATOM 0 HG3 ARG A 26 57.875 -23.431 29.212 1.00 0.00 H new ATOM 0 HD2 ARG A 26 59.215 -22.014 30.728 1.00 0.00 H new ATOM 0 HD3 ARG A 26 57.920 -22.000 31.910 1.00 0.00 H new ATOM 0 HE ARG A 26 58.647 -24.716 31.295 1.00 0.00 H new ATOM 0 HH11 ARG A 26 59.956 -21.881 32.988 1.00 0.00 H new ATOM 0 HH12 ARG A 26 60.825 -22.867 34.169 1.00 0.00 H new ATOM 0 HH21 ARG A 26 59.726 -25.930 32.829 1.00 0.00 H new ATOM 0 HH22 ARG A 26 60.695 -25.140 34.077 1.00 0.00 H new ATOM 414 N ARG A 27 59.742 -20.620 27.565 1.00 0.00 N ATOM 415 CA ARG A 27 60.638 -20.975 26.454 1.00 0.00 C ATOM 416 C ARG A 27 61.352 -22.307 26.746 1.00 0.00 C ATOM 417 O ARG A 27 62.411 -22.348 27.396 1.00 0.00 O ATOM 418 CB ARG A 27 61.647 -19.831 26.195 1.00 0.00 C ATOM 419 CG ARG A 27 60.978 -18.465 25.929 1.00 0.00 C ATOM 420 CD ARG A 27 61.973 -17.385 25.486 1.00 0.00 C ATOM 421 NE ARG A 27 62.615 -17.731 24.204 1.00 0.00 N ATOM 422 CZ ARG A 27 62.543 -17.023 23.069 1.00 0.00 C ATOM 423 NH1 ARG A 27 61.799 -15.927 22.989 1.00 0.00 N ATOM 424 NH2 ARG A 27 63.203 -17.429 22.009 1.00 0.00 N ATOM 0 H ARG A 27 60.145 -19.945 28.215 1.00 0.00 H new ATOM 0 HA ARG A 27 60.047 -21.109 25.548 1.00 0.00 H new ATOM 0 HB2 ARG A 27 62.309 -19.740 27.056 1.00 0.00 H new ATOM 0 HB3 ARG A 27 62.270 -20.094 25.340 1.00 0.00 H new ATOM 0 HG2 ARG A 27 60.214 -18.584 25.160 1.00 0.00 H new ATOM 0 HG3 ARG A 27 60.470 -18.133 26.834 1.00 0.00 H new ATOM 0 HD2 ARG A 27 61.455 -16.431 25.388 1.00 0.00 H new ATOM 0 HD3 ARG A 27 62.737 -17.256 26.253 1.00 0.00 H new ATOM 0 HE ARG A 27 63.165 -18.590 24.179 1.00 0.00 H new ATOM 0 HH11 ARG A 27 61.269 -15.610 23.801 1.00 0.00 H new ATOM 0 HH12 ARG A 27 61.757 -15.402 22.116 1.00 0.00 H new ATOM 0 HH21 ARG A 27 63.766 -18.278 22.053 1.00 0.00 H new ATOM 0 HH22 ARG A 27 63.153 -16.895 21.141 1.00 0.00 H new ATOM 438 N VAL A 28 60.709 -23.393 26.307 1.00 0.00 N ATOM 439 CA VAL A 28 61.212 -24.772 26.426 1.00 0.00 C ATOM 440 C VAL A 28 61.326 -25.387 25.031 1.00 0.00 C ATOM 441 O VAL A 28 60.650 -24.939 24.099 1.00 0.00 O ATOM 442 CB VAL A 28 60.265 -25.671 27.315 1.00 0.00 C ATOM 443 CG1 VAL A 28 60.331 -25.263 28.803 1.00 0.00 C ATOM 444 CG2 VAL A 28 58.806 -25.633 26.794 1.00 0.00 C ATOM 0 H VAL A 28 59.800 -23.340 25.847 1.00 0.00 H new ATOM 0 HA VAL A 28 62.188 -24.733 26.911 1.00 0.00 H new ATOM 0 HB VAL A 28 60.623 -26.698 27.238 1.00 0.00 H new ATOM 0 HG11 VAL A 28 59.667 -25.902 29.385 1.00 0.00 H new ATOM 0 HG12 VAL A 28 61.353 -25.375 29.166 1.00 0.00 H new ATOM 0 HG13 VAL A 28 60.020 -24.224 28.910 1.00 0.00 H new ATOM 0 HG21 VAL A 28 58.178 -26.261 27.426 1.00 0.00 H new ATOM 0 HG22 VAL A 28 58.437 -24.608 26.820 1.00 0.00 H new ATOM 0 HG23 VAL A 28 58.776 -26.004 25.769 1.00 0.00 H new ATOM 454 N ASN A 29 62.171 -26.419 24.906 1.00 0.00 N ATOM 455 CA ASN A 29 62.351 -27.180 23.653 1.00 0.00 C ATOM 456 C ASN A 29 61.041 -27.917 23.284 1.00 0.00 C ATOM 457 O ASN A 29 60.208 -28.188 24.160 1.00 0.00 O ATOM 458 CB ASN A 29 63.541 -28.172 23.814 1.00 0.00 C ATOM 459 CG ASN A 29 63.948 -28.922 22.531 1.00 0.00 C ATOM 460 OD1 ASN A 29 63.785 -28.433 21.409 1.00 0.00 O ATOM 461 ND2 ASN A 29 64.493 -30.120 22.681 1.00 0.00 N ATOM 0 H ASN A 29 62.754 -26.755 25.673 1.00 0.00 H new ATOM 0 HA ASN A 29 62.585 -26.496 22.837 1.00 0.00 H new ATOM 0 HB2 ASN A 29 64.406 -27.620 24.183 1.00 0.00 H new ATOM 0 HB3 ASN A 29 63.281 -28.905 24.577 1.00 0.00 H new ATOM 0 HD21 ASN A 29 64.785 -30.653 21.862 1.00 0.00 H new ATOM 0 HD22 ASN A 29 64.620 -30.509 23.615 1.00 0.00 H new ATOM 468 N SER A 30 60.886 -28.239 21.985 1.00 0.00 N ATOM 469 CA SER A 30 59.656 -28.841 21.412 1.00 0.00 C ATOM 470 C SER A 30 59.229 -30.169 22.099 1.00 0.00 C ATOM 471 O SER A 30 58.056 -30.569 22.001 1.00 0.00 O ATOM 472 CB SER A 30 59.848 -29.048 19.893 1.00 0.00 C ATOM 473 OG SER A 30 58.624 -29.352 19.247 1.00 0.00 O ATOM 0 H SER A 30 61.618 -28.088 21.291 1.00 0.00 H new ATOM 0 HA SER A 30 58.841 -28.141 21.599 1.00 0.00 H new ATOM 0 HB2 SER A 30 60.277 -28.147 19.454 1.00 0.00 H new ATOM 0 HB3 SER A 30 60.560 -29.856 19.723 1.00 0.00 H new ATOM 0 HG SER A 30 58.782 -29.475 18.288 1.00 0.00 H new ATOM 479 N GLN A 31 60.177 -30.833 22.797 1.00 0.00 N ATOM 480 CA GLN A 31 59.904 -32.041 23.618 1.00 0.00 C ATOM 481 C GLN A 31 58.788 -31.776 24.658 1.00 0.00 C ATOM 482 O GLN A 31 57.908 -32.621 24.865 1.00 0.00 O ATOM 483 CB GLN A 31 61.200 -32.521 24.336 1.00 0.00 C ATOM 484 CG GLN A 31 62.360 -32.921 23.395 1.00 0.00 C ATOM 485 CD GLN A 31 62.052 -34.140 22.514 1.00 0.00 C ATOM 486 OE1 GLN A 31 61.332 -35.058 22.915 1.00 0.00 O ATOM 487 NE2 GLN A 31 62.602 -34.167 21.313 1.00 0.00 N ATOM 0 H GLN A 31 61.156 -30.548 22.809 1.00 0.00 H new ATOM 0 HA GLN A 31 59.561 -32.826 22.944 1.00 0.00 H new ATOM 0 HB2 GLN A 31 61.546 -31.727 24.997 1.00 0.00 H new ATOM 0 HB3 GLN A 31 60.953 -33.375 24.966 1.00 0.00 H new ATOM 0 HG2 GLN A 31 62.604 -32.074 22.754 1.00 0.00 H new ATOM 0 HG3 GLN A 31 63.245 -33.132 23.995 1.00 0.00 H new ATOM 0 HE21 GLN A 31 63.193 -33.395 21.005 1.00 0.00 H new ATOM 0 HE22 GLN A 31 62.435 -34.960 20.693 1.00 0.00 H new ATOM 496 N ALA A 32 58.833 -30.581 25.274 1.00 0.00 N ATOM 497 CA ALA A 32 57.834 -30.107 26.257 1.00 0.00 C ATOM 498 C ALA A 32 56.871 -29.090 25.598 1.00 0.00 C ATOM 499 O ALA A 32 56.478 -28.110 26.228 1.00 0.00 O ATOM 500 CB ALA A 32 58.566 -29.508 27.482 1.00 0.00 C ATOM 0 H ALA A 32 59.576 -29.904 25.102 1.00 0.00 H new ATOM 0 HA ALA A 32 57.226 -30.943 26.602 1.00 0.00 H new ATOM 0 HB1 ALA A 32 57.833 -29.158 28.208 1.00 0.00 H new ATOM 0 HB2 ALA A 32 59.194 -30.272 27.940 1.00 0.00 H new ATOM 0 HB3 ALA A 32 59.187 -28.672 27.161 1.00 0.00 H new ATOM 506 N LEU A 33 56.473 -29.381 24.330 1.00 0.00 N ATOM 507 CA LEU A 33 55.542 -28.545 23.501 1.00 0.00 C ATOM 508 C LEU A 33 54.234 -28.087 24.209 1.00 0.00 C ATOM 509 O LEU A 33 53.574 -27.157 23.730 1.00 0.00 O ATOM 510 CB LEU A 33 55.163 -29.279 22.171 1.00 0.00 C ATOM 511 CG LEU A 33 54.169 -30.495 22.272 1.00 0.00 C ATOM 512 CD1 LEU A 33 53.698 -30.967 20.875 1.00 0.00 C ATOM 513 CD2 LEU A 33 54.761 -31.680 23.076 1.00 0.00 C ATOM 0 H LEU A 33 56.792 -30.217 23.840 1.00 0.00 H new ATOM 0 HA LEU A 33 56.115 -27.639 23.305 1.00 0.00 H new ATOM 0 HB2 LEU A 33 54.728 -28.544 21.493 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.084 -29.634 21.708 1.00 0.00 H new ATOM 0 HG LEU A 33 53.300 -30.131 22.820 1.00 0.00 H new ATOM 0 HD11 LEU A 33 53.013 -31.808 20.987 1.00 0.00 H new ATOM 0 HD12 LEU A 33 53.188 -30.148 20.367 1.00 0.00 H new ATOM 0 HD13 LEU A 33 54.561 -31.278 20.286 1.00 0.00 H new ATOM 0 HD21 LEU A 33 54.035 -32.492 23.115 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.671 -32.031 22.590 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.994 -31.352 24.089 1.00 0.00 H new ATOM 525 N LEU A 34 53.840 -28.740 25.310 1.00 0.00 N ATOM 526 CA LEU A 34 52.651 -28.341 26.098 1.00 0.00 C ATOM 527 C LEU A 34 53.051 -27.923 27.526 1.00 0.00 C ATOM 528 O LEU A 34 52.429 -27.026 28.110 1.00 0.00 O ATOM 529 CB LEU A 34 51.632 -29.509 26.129 1.00 0.00 C ATOM 530 CG LEU A 34 51.089 -29.990 24.738 1.00 0.00 C ATOM 531 CD1 LEU A 34 50.083 -31.157 24.889 1.00 0.00 C ATOM 532 CD2 LEU A 34 50.471 -28.813 23.936 1.00 0.00 C ATOM 0 H LEU A 34 54.328 -29.555 25.683 1.00 0.00 H new ATOM 0 HA LEU A 34 52.186 -27.478 25.622 1.00 0.00 H new ATOM 0 HB2 LEU A 34 52.099 -30.359 26.627 1.00 0.00 H new ATOM 0 HB3 LEU A 34 50.783 -29.207 26.743 1.00 0.00 H new ATOM 0 HG LEU A 34 51.940 -30.367 24.171 1.00 0.00 H new ATOM 0 HD11 LEU A 34 49.729 -31.462 23.904 1.00 0.00 H new ATOM 0 HD12 LEU A 34 50.574 -32.000 25.376 1.00 0.00 H new ATOM 0 HD13 LEU A 34 49.236 -30.832 25.494 1.00 0.00 H new ATOM 0 HD21 LEU A 34 50.104 -29.179 22.977 1.00 0.00 H new ATOM 0 HD22 LEU A 34 49.644 -28.382 24.501 1.00 0.00 H new ATOM 0 HD23 LEU A 34 51.231 -28.050 23.766 1.00 0.00 H new ATOM 544 N GLY A 35 54.095 -28.575 28.068 1.00 0.00 N ATOM 545 CA GLY A 35 54.546 -28.346 29.444 1.00 0.00 C ATOM 546 C GLY A 35 53.531 -28.831 30.480 1.00 0.00 C ATOM 547 O GLY A 35 52.870 -29.843 30.239 1.00 0.00 O ATOM 0 H GLY A 35 54.644 -29.271 27.564 1.00 0.00 H new ATOM 0 HA2 GLY A 35 55.495 -28.858 29.602 1.00 0.00 H new ATOM 0 HA3 GLY A 35 54.730 -27.282 29.591 1.00 0.00 H new ATOM 551 N PRO A 36 53.386 -28.145 31.656 1.00 0.00 N ATOM 552 CA PRO A 36 52.319 -28.450 32.644 1.00 0.00 C ATOM 553 C PRO A 36 51.006 -27.681 32.369 1.00 0.00 C ATOM 554 O PRO A 36 49.955 -28.019 32.924 1.00 0.00 O ATOM 555 CB PRO A 36 52.973 -27.994 33.969 1.00 0.00 C ATOM 556 CG PRO A 36 53.791 -26.796 33.582 1.00 0.00 C ATOM 557 CD PRO A 36 54.270 -27.044 32.152 1.00 0.00 C ATOM 0 HA PRO A 36 52.013 -29.496 32.629 1.00 0.00 H new ATOM 0 HB2 PRO A 36 52.222 -27.739 34.717 1.00 0.00 H new ATOM 0 HB3 PRO A 36 53.595 -28.780 34.397 1.00 0.00 H new ATOM 0 HG2 PRO A 36 53.196 -25.885 33.640 1.00 0.00 H new ATOM 0 HG3 PRO A 36 54.636 -26.668 34.258 1.00 0.00 H new ATOM 0 HD2 PRO A 36 54.173 -26.148 31.538 1.00 0.00 H new ATOM 0 HD3 PRO A 36 55.320 -27.335 32.128 1.00 0.00 H new ATOM 565 N ASP A 37 51.082 -26.668 31.491 1.00 0.00 N ATOM 566 CA ASP A 37 49.966 -25.736 31.218 1.00 0.00 C ATOM 567 C ASP A 37 49.100 -26.222 30.052 1.00 0.00 C ATOM 568 O ASP A 37 47.901 -25.936 29.996 1.00 0.00 O ATOM 569 CB ASP A 37 50.528 -24.326 30.878 1.00 0.00 C ATOM 570 CG ASP A 37 51.085 -23.570 32.083 1.00 0.00 C ATOM 571 OD1 ASP A 37 52.239 -23.831 32.485 1.00 0.00 O ATOM 572 OD2 ASP A 37 50.366 -22.704 32.637 1.00 0.00 O ATOM 0 H ASP A 37 51.921 -26.468 30.946 1.00 0.00 H new ATOM 0 HA ASP A 37 49.346 -25.690 32.114 1.00 0.00 H new ATOM 0 HB2 ASP A 37 51.316 -24.431 30.132 1.00 0.00 H new ATOM 0 HB3 ASP A 37 49.736 -23.731 30.423 1.00 0.00 H new ATOM 577 N GLY A 38 49.728 -26.956 29.123 1.00 0.00 N ATOM 578 CA GLY A 38 49.146 -27.229 27.803 1.00 0.00 C ATOM 579 C GLY A 38 49.458 -26.108 26.808 1.00 0.00 C ATOM 580 O GLY A 38 49.054 -26.165 25.650 1.00 0.00 O ATOM 0 H GLY A 38 50.647 -27.374 29.264 1.00 0.00 H new ATOM 0 HA2 GLY A 38 49.534 -28.173 27.422 1.00 0.00 H new ATOM 0 HA3 GLY A 38 48.066 -27.343 27.897 1.00 0.00 H new ATOM 584 N LYS A 39 50.201 -25.096 27.282 1.00 0.00 N ATOM 585 CA LYS A 39 50.547 -23.886 26.525 1.00 0.00 C ATOM 586 C LYS A 39 51.950 -23.409 26.946 1.00 0.00 C ATOM 587 O LYS A 39 52.183 -23.143 28.128 1.00 0.00 O ATOM 588 CB LYS A 39 49.479 -22.769 26.759 1.00 0.00 C ATOM 589 CG LYS A 39 49.178 -22.446 28.234 1.00 0.00 C ATOM 590 CD LYS A 39 48.205 -21.265 28.429 1.00 0.00 C ATOM 591 CE LYS A 39 47.937 -20.962 29.915 1.00 0.00 C ATOM 592 NZ LYS A 39 49.187 -20.682 30.677 1.00 0.00 N ATOM 0 H LYS A 39 50.587 -25.098 28.226 1.00 0.00 H new ATOM 0 HA LYS A 39 50.556 -24.114 25.459 1.00 0.00 H new ATOM 0 HB2 LYS A 39 49.817 -21.857 26.266 1.00 0.00 H new ATOM 0 HB3 LYS A 39 48.551 -23.069 26.273 1.00 0.00 H new ATOM 0 HG2 LYS A 39 48.759 -23.332 28.712 1.00 0.00 H new ATOM 0 HG3 LYS A 39 50.114 -22.221 28.745 1.00 0.00 H new ATOM 0 HD2 LYS A 39 48.616 -20.377 27.949 1.00 0.00 H new ATOM 0 HD3 LYS A 39 47.262 -21.489 27.931 1.00 0.00 H new ATOM 0 HE2 LYS A 39 47.269 -20.104 29.992 1.00 0.00 H new ATOM 0 HE3 LYS A 39 47.422 -21.809 30.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 48.948 -20.451 31.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 49.801 -21.521 30.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 49.685 -19.878 30.244 1.00 0.00 H new ATOM 606 N VAL A 40 52.885 -23.356 25.980 1.00 0.00 N ATOM 607 CA VAL A 40 54.274 -22.885 26.192 1.00 0.00 C ATOM 608 C VAL A 40 54.822 -22.277 24.879 1.00 0.00 C ATOM 609 O VAL A 40 54.191 -22.376 23.814 1.00 0.00 O ATOM 610 CB VAL A 40 55.269 -24.041 26.656 1.00 0.00 C ATOM 611 CG1 VAL A 40 54.894 -24.678 28.020 1.00 0.00 C ATOM 612 CG2 VAL A 40 55.414 -25.126 25.567 1.00 0.00 C ATOM 0 H VAL A 40 52.700 -23.641 25.018 1.00 0.00 H new ATOM 0 HA VAL A 40 54.227 -22.144 26.990 1.00 0.00 H new ATOM 0 HB VAL A 40 56.234 -23.556 26.802 1.00 0.00 H new ATOM 0 HG11 VAL A 40 55.616 -25.456 28.269 1.00 0.00 H new ATOM 0 HG12 VAL A 40 54.905 -23.911 28.795 1.00 0.00 H new ATOM 0 HG13 VAL A 40 53.898 -25.115 27.956 1.00 0.00 H new ATOM 0 HG21 VAL A 40 56.099 -25.900 25.913 1.00 0.00 H new ATOM 0 HG22 VAL A 40 54.439 -25.569 25.363 1.00 0.00 H new ATOM 0 HG23 VAL A 40 55.807 -24.676 24.655 1.00 0.00 H new ATOM 622 N ILE A 41 56.006 -21.653 24.973 1.00 0.00 N ATOM 623 CA ILE A 41 56.795 -21.225 23.810 1.00 0.00 C ATOM 624 C ILE A 41 57.768 -22.363 23.427 1.00 0.00 C ATOM 625 O ILE A 41 58.738 -22.645 24.147 1.00 0.00 O ATOM 626 CB ILE A 41 57.593 -19.898 24.098 1.00 0.00 C ATOM 627 CG1 ILE A 41 56.618 -18.744 24.510 1.00 0.00 C ATOM 628 CG2 ILE A 41 58.462 -19.495 22.877 1.00 0.00 C ATOM 629 CD1 ILE A 41 57.295 -17.423 24.829 1.00 0.00 C ATOM 0 H ILE A 41 56.445 -21.430 25.866 1.00 0.00 H new ATOM 0 HA ILE A 41 56.115 -21.015 22.985 1.00 0.00 H new ATOM 0 HB ILE A 41 58.267 -20.081 24.935 1.00 0.00 H new ATOM 0 HG12 ILE A 41 55.904 -18.585 23.702 1.00 0.00 H new ATOM 0 HG13 ILE A 41 56.047 -19.063 25.382 1.00 0.00 H new ATOM 0 HG21 ILE A 41 59.002 -18.576 23.103 1.00 0.00 H new ATOM 0 HG22 ILE A 41 59.175 -20.291 22.659 1.00 0.00 H new ATOM 0 HG23 ILE A 41 57.820 -19.335 22.011 1.00 0.00 H new ATOM 0 HD11 ILE A 41 56.541 -16.685 25.104 1.00 0.00 H new ATOM 0 HD12 ILE A 41 57.988 -17.560 25.659 1.00 0.00 H new ATOM 0 HD13 ILE A 41 57.843 -17.074 23.954 1.00 0.00 H new ATOM 641 N ILE A 42 57.447 -23.036 22.321 1.00 0.00 N ATOM 642 CA ILE A 42 58.264 -24.100 21.722 1.00 0.00 C ATOM 643 C ILE A 42 59.557 -23.507 21.151 1.00 0.00 C ATOM 644 O ILE A 42 59.538 -22.457 20.505 1.00 0.00 O ATOM 645 CB ILE A 42 57.475 -24.852 20.556 1.00 0.00 C ATOM 646 CG1 ILE A 42 56.325 -25.757 21.103 1.00 0.00 C ATOM 647 CG2 ILE A 42 58.406 -25.693 19.647 1.00 0.00 C ATOM 648 CD1 ILE A 42 55.255 -25.038 21.896 1.00 0.00 C ATOM 0 H ILE A 42 56.589 -22.853 21.801 1.00 0.00 H new ATOM 0 HA ILE A 42 58.497 -24.821 22.505 1.00 0.00 H new ATOM 0 HB ILE A 42 57.036 -24.057 19.953 1.00 0.00 H new ATOM 0 HG12 ILE A 42 55.852 -26.262 20.261 1.00 0.00 H new ATOM 0 HG13 ILE A 42 56.763 -26.530 21.734 1.00 0.00 H new ATOM 0 HG21 ILE A 42 57.814 -26.181 18.873 1.00 0.00 H new ATOM 0 HG22 ILE A 42 59.146 -25.042 19.182 1.00 0.00 H new ATOM 0 HG23 ILE A 42 58.914 -26.449 20.246 1.00 0.00 H new ATOM 0 HD11 ILE A 42 54.505 -25.756 22.229 1.00 0.00 H new ATOM 0 HD12 ILE A 42 55.707 -24.556 22.763 1.00 0.00 H new ATOM 0 HD13 ILE A 42 54.781 -24.284 21.267 1.00 0.00 H new ATOM 660 N ASP A 43 60.662 -24.209 21.396 1.00 0.00 N ATOM 661 CA ASP A 43 61.953 -23.937 20.768 1.00 0.00 C ATOM 662 C ASP A 43 62.286 -25.108 19.844 1.00 0.00 C ATOM 663 O ASP A 43 62.241 -26.274 20.273 1.00 0.00 O ATOM 664 CB ASP A 43 63.066 -23.761 21.827 1.00 0.00 C ATOM 665 CG ASP A 43 64.412 -23.348 21.201 1.00 0.00 C ATOM 666 OD1 ASP A 43 64.642 -22.138 21.020 1.00 0.00 O ATOM 667 OD2 ASP A 43 65.236 -24.229 20.878 1.00 0.00 O ATOM 0 H ASP A 43 60.686 -24.995 22.046 1.00 0.00 H new ATOM 0 HA ASP A 43 61.893 -23.007 20.202 1.00 0.00 H new ATOM 0 HB2 ASP A 43 62.759 -23.007 22.551 1.00 0.00 H new ATOM 0 HB3 ASP A 43 63.194 -24.695 22.374 1.00 0.00 H new ATOM 672 N HIS A 44 62.579 -24.787 18.580 1.00 0.00 N ATOM 673 CA HIS A 44 63.051 -25.756 17.585 1.00 0.00 C ATOM 674 C HIS A 44 63.647 -24.990 16.395 1.00 0.00 C ATOM 675 O HIS A 44 63.118 -23.940 16.016 1.00 0.00 O ATOM 676 CB HIS A 44 61.908 -26.708 17.135 1.00 0.00 C ATOM 677 CG HIS A 44 62.398 -28.032 16.603 1.00 0.00 C ATOM 678 ND1 HIS A 44 63.006 -28.973 17.412 1.00 0.00 N ATOM 679 CD2 HIS A 44 62.387 -28.567 15.360 1.00 0.00 C ATOM 680 CE1 HIS A 44 63.337 -30.022 16.684 1.00 0.00 C ATOM 681 NE2 HIS A 44 62.976 -29.799 15.441 1.00 0.00 N ATOM 0 H HIS A 44 62.495 -23.838 18.215 1.00 0.00 H new ATOM 0 HA HIS A 44 63.822 -26.386 18.030 1.00 0.00 H new ATOM 0 HB2 HIS A 44 61.244 -26.889 17.980 1.00 0.00 H new ATOM 0 HB3 HIS A 44 61.316 -26.213 16.365 1.00 0.00 H new ATOM 0 HD2 HIS A 44 61.987 -28.106 14.469 1.00 0.00 H new ATOM 0 HE1 HIS A 44 63.823 -30.915 17.049 1.00 0.00 H new ATOM 0 HE2 HIS A 44 63.113 -30.442 14.661 1.00 0.00 H new ATOM 690 N ASN A 45 64.768 -25.517 15.842 1.00 0.00 N ATOM 691 CA ASN A 45 65.560 -24.889 14.741 1.00 0.00 C ATOM 692 C ASN A 45 66.234 -23.574 15.207 1.00 0.00 C ATOM 693 O ASN A 45 66.714 -22.790 14.383 1.00 0.00 O ATOM 694 CB ASN A 45 64.703 -24.627 13.457 1.00 0.00 C ATOM 695 CG ASN A 45 63.950 -25.863 12.966 1.00 0.00 C ATOM 696 OD1 ASN A 45 64.487 -26.685 12.222 1.00 0.00 O ATOM 697 ND2 ASN A 45 62.693 -25.997 13.366 1.00 0.00 N ATOM 0 H ASN A 45 65.159 -26.407 16.151 1.00 0.00 H new ATOM 0 HA ASN A 45 66.336 -25.609 14.478 1.00 0.00 H new ATOM 0 HB2 ASN A 45 63.986 -23.832 13.664 1.00 0.00 H new ATOM 0 HB3 ASN A 45 65.355 -24.268 12.661 1.00 0.00 H new ATOM 0 HD21 ASN A 45 62.142 -26.798 13.057 1.00 0.00 H new ATOM 0 HD22 ASN A 45 62.277 -25.299 13.982 1.00 0.00 H new ATOM 704 N GLY A 46 66.277 -23.363 16.542 1.00 0.00 N ATOM 705 CA GLY A 46 66.727 -22.101 17.146 1.00 0.00 C ATOM 706 C GLY A 46 65.627 -21.035 17.183 1.00 0.00 C ATOM 707 O GLY A 46 65.824 -19.956 17.750 1.00 0.00 O ATOM 0 H GLY A 46 65.999 -24.067 17.226 1.00 0.00 H new ATOM 0 HA2 GLY A 46 67.075 -22.293 18.161 1.00 0.00 H new ATOM 0 HA3 GLY A 46 67.579 -21.718 16.584 1.00 0.00 H new ATOM 711 N GLN A 47 64.472 -21.353 16.572 1.00 0.00 N ATOM 712 CA GLN A 47 63.316 -20.447 16.453 1.00 0.00 C ATOM 713 C GLN A 47 62.313 -20.731 17.585 1.00 0.00 C ATOM 714 O GLN A 47 62.337 -21.803 18.196 1.00 0.00 O ATOM 715 CB GLN A 47 62.644 -20.656 15.072 1.00 0.00 C ATOM 716 CG GLN A 47 63.595 -20.490 13.867 1.00 0.00 C ATOM 717 CD GLN A 47 62.914 -20.765 12.524 1.00 0.00 C ATOM 718 OE1 GLN A 47 62.899 -21.898 12.043 1.00 0.00 O ATOM 719 NE2 GLN A 47 62.341 -19.737 11.919 1.00 0.00 N ATOM 0 H GLN A 47 64.313 -22.263 16.139 1.00 0.00 H new ATOM 0 HA GLN A 47 63.649 -19.412 16.536 1.00 0.00 H new ATOM 0 HB2 GLN A 47 62.209 -21.655 15.041 1.00 0.00 H new ATOM 0 HB3 GLN A 47 61.822 -19.947 14.971 1.00 0.00 H new ATOM 0 HG2 GLN A 47 63.995 -19.476 13.864 1.00 0.00 H new ATOM 0 HG3 GLN A 47 64.442 -21.166 13.984 1.00 0.00 H new ATOM 0 HE21 GLN A 47 62.373 -18.811 12.346 1.00 0.00 H new ATOM 0 HE22 GLN A 47 61.868 -19.870 11.025 1.00 0.00 H new ATOM 728 N GLU A 48 61.425 -19.768 17.842 1.00 0.00 N ATOM 729 CA GLU A 48 60.424 -19.857 18.917 1.00 0.00 C ATOM 730 C GLU A 48 59.011 -19.632 18.346 1.00 0.00 C ATOM 731 O GLU A 48 58.807 -18.780 17.463 1.00 0.00 O ATOM 732 CB GLU A 48 60.721 -18.848 20.061 1.00 0.00 C ATOM 733 CG GLU A 48 60.577 -17.350 19.706 1.00 0.00 C ATOM 734 CD GLU A 48 61.705 -16.814 18.804 1.00 0.00 C ATOM 735 OE1 GLU A 48 62.752 -16.383 19.336 1.00 0.00 O ATOM 736 OE2 GLU A 48 61.550 -16.800 17.561 1.00 0.00 O ATOM 0 H GLU A 48 61.377 -18.899 17.310 1.00 0.00 H new ATOM 0 HA GLU A 48 60.478 -20.858 19.344 1.00 0.00 H new ATOM 0 HB2 GLU A 48 60.053 -19.068 20.894 1.00 0.00 H new ATOM 0 HB3 GLU A 48 61.738 -19.020 20.414 1.00 0.00 H new ATOM 0 HG2 GLU A 48 59.621 -17.195 19.207 1.00 0.00 H new ATOM 0 HG3 GLU A 48 60.554 -16.768 20.628 1.00 0.00 H new ATOM 743 N TYR A 49 58.045 -20.444 18.827 1.00 0.00 N ATOM 744 CA TYR A 49 56.620 -20.371 18.413 1.00 0.00 C ATOM 745 C TYR A 49 55.737 -20.741 19.620 1.00 0.00 C ATOM 746 O TYR A 49 56.065 -21.663 20.365 1.00 0.00 O ATOM 747 CB TYR A 49 56.284 -21.318 17.194 1.00 0.00 C ATOM 748 CG TYR A 49 57.489 -22.032 16.534 1.00 0.00 C ATOM 749 CD1 TYR A 49 58.192 -21.441 15.487 1.00 0.00 C ATOM 750 CD2 TYR A 49 57.913 -23.286 16.973 1.00 0.00 C ATOM 751 CE1 TYR A 49 59.260 -22.077 14.893 1.00 0.00 C ATOM 752 CE2 TYR A 49 58.981 -23.926 16.384 1.00 0.00 C ATOM 753 CZ TYR A 49 59.656 -23.317 15.347 1.00 0.00 C ATOM 754 OH TYR A 49 60.715 -23.958 14.746 1.00 0.00 O ATOM 0 H TYR A 49 58.229 -21.173 19.516 1.00 0.00 H new ATOM 0 HA TYR A 49 56.421 -19.352 18.080 1.00 0.00 H new ATOM 0 HB2 TYR A 49 55.579 -22.077 17.533 1.00 0.00 H new ATOM 0 HB3 TYR A 49 55.775 -20.728 16.432 1.00 0.00 H new ATOM 0 HD1 TYR A 49 57.894 -20.465 15.134 1.00 0.00 H new ATOM 0 HD2 TYR A 49 57.394 -23.764 17.790 1.00 0.00 H new ATOM 0 HE1 TYR A 49 59.785 -21.606 14.075 1.00 0.00 H new ATOM 0 HE2 TYR A 49 59.289 -24.901 16.733 1.00 0.00 H new ATOM 0 HH TYR A 49 61.530 -23.804 15.269 1.00 0.00 H new ATOM 764 N LEU A 50 54.618 -20.030 19.789 1.00 0.00 N ATOM 765 CA LEU A 50 53.656 -20.281 20.879 1.00 0.00 C ATOM 766 C LEU A 50 52.667 -21.376 20.426 1.00 0.00 C ATOM 767 O LEU A 50 52.021 -21.231 19.389 1.00 0.00 O ATOM 768 CB LEU A 50 52.929 -18.931 21.223 1.00 0.00 C ATOM 769 CG LEU A 50 51.961 -18.861 22.475 1.00 0.00 C ATOM 770 CD1 LEU A 50 50.592 -19.547 22.233 1.00 0.00 C ATOM 771 CD2 LEU A 50 52.653 -19.405 23.749 1.00 0.00 C ATOM 0 H LEU A 50 54.349 -19.261 19.175 1.00 0.00 H new ATOM 0 HA LEU A 50 54.156 -20.635 21.780 1.00 0.00 H new ATOM 0 HB2 LEU A 50 53.699 -18.172 21.363 1.00 0.00 H new ATOM 0 HB3 LEU A 50 52.350 -18.640 20.347 1.00 0.00 H new ATOM 0 HG LEU A 50 51.741 -17.805 22.631 1.00 0.00 H new ATOM 0 HD11 LEU A 50 49.979 -19.462 23.130 1.00 0.00 H new ATOM 0 HD12 LEU A 50 50.084 -19.062 21.399 1.00 0.00 H new ATOM 0 HD13 LEU A 50 50.749 -20.600 21.999 1.00 0.00 H new ATOM 0 HD21 LEU A 50 51.964 -19.344 24.591 1.00 0.00 H new ATOM 0 HD22 LEU A 50 52.942 -20.444 23.591 1.00 0.00 H new ATOM 0 HD23 LEU A 50 53.541 -18.810 23.963 1.00 0.00 H new ATOM 783 N LEU A 51 52.581 -22.475 21.190 1.00 0.00 N ATOM 784 CA LEU A 51 51.499 -23.478 21.048 1.00 0.00 C ATOM 785 C LEU A 51 50.666 -23.440 22.320 1.00 0.00 C ATOM 786 O LEU A 51 51.226 -23.382 23.425 1.00 0.00 O ATOM 787 CB LEU A 51 52.053 -24.914 20.834 1.00 0.00 C ATOM 788 CG LEU A 51 51.012 -26.081 20.703 1.00 0.00 C ATOM 789 CD1 LEU A 51 50.035 -25.837 19.533 1.00 0.00 C ATOM 790 CD2 LEU A 51 51.722 -27.456 20.557 1.00 0.00 C ATOM 0 H LEU A 51 53.254 -22.699 21.923 1.00 0.00 H new ATOM 0 HA LEU A 51 50.903 -23.232 20.169 1.00 0.00 H new ATOM 0 HB2 LEU A 51 52.666 -24.907 19.932 1.00 0.00 H new ATOM 0 HB3 LEU A 51 52.716 -25.146 21.668 1.00 0.00 H new ATOM 0 HG LEU A 51 50.428 -26.101 21.623 1.00 0.00 H new ATOM 0 HD11 LEU A 51 49.328 -26.664 19.471 1.00 0.00 H new ATOM 0 HD12 LEU A 51 49.492 -24.907 19.701 1.00 0.00 H new ATOM 0 HD13 LEU A 51 50.595 -25.767 18.600 1.00 0.00 H new ATOM 0 HD21 LEU A 51 50.974 -28.244 20.468 1.00 0.00 H new ATOM 0 HD22 LEU A 51 52.349 -27.449 19.665 1.00 0.00 H new ATOM 0 HD23 LEU A 51 52.341 -27.641 21.435 1.00 0.00 H new ATOM 802 N ARG A 52 49.338 -23.446 22.165 1.00 0.00 N ATOM 803 CA ARG A 52 48.415 -23.484 23.302 1.00 0.00 C ATOM 804 C ARG A 52 47.238 -24.427 23.026 1.00 0.00 C ATOM 805 O ARG A 52 46.694 -24.458 21.915 1.00 0.00 O ATOM 806 CB ARG A 52 47.911 -22.058 23.647 1.00 0.00 C ATOM 807 CG ARG A 52 47.127 -21.350 22.523 1.00 0.00 C ATOM 808 CD ARG A 52 46.383 -20.106 23.012 1.00 0.00 C ATOM 809 NE ARG A 52 45.479 -20.432 24.131 1.00 0.00 N ATOM 810 CZ ARG A 52 44.555 -19.618 24.651 1.00 0.00 C ATOM 811 NH1 ARG A 52 44.331 -18.412 24.147 1.00 0.00 N ATOM 812 NH2 ARG A 52 43.842 -20.030 25.681 1.00 0.00 N ATOM 0 H ARG A 52 48.876 -23.425 21.256 1.00 0.00 H new ATOM 0 HA ARG A 52 48.958 -23.872 24.164 1.00 0.00 H new ATOM 0 HB2 ARG A 52 47.275 -22.118 24.530 1.00 0.00 H new ATOM 0 HB3 ARG A 52 48.769 -21.441 23.914 1.00 0.00 H new ATOM 0 HG2 ARG A 52 47.817 -21.066 21.728 1.00 0.00 H new ATOM 0 HG3 ARG A 52 46.411 -22.049 22.090 1.00 0.00 H new ATOM 0 HD2 ARG A 52 47.102 -19.350 23.330 1.00 0.00 H new ATOM 0 HD3 ARG A 52 45.810 -19.676 22.191 1.00 0.00 H new ATOM 0 HE ARG A 52 45.567 -21.360 24.544 1.00 0.00 H new ATOM 0 HH11 ARG A 52 44.870 -18.087 23.344 1.00 0.00 H new ATOM 0 HH12 ARG A 52 43.620 -17.810 24.562 1.00 0.00 H new ATOM 0 HH21 ARG A 52 43.999 -20.959 26.071 1.00 0.00 H new ATOM 0 HH22 ARG A 52 43.134 -19.419 26.088 1.00 0.00 H new ATOM 826 N LYS A 53 46.866 -25.217 24.043 1.00 0.00 N ATOM 827 CA LYS A 53 45.640 -26.013 24.021 1.00 0.00 C ATOM 828 C LYS A 53 44.461 -25.093 24.343 1.00 0.00 C ATOM 829 O LYS A 53 44.269 -24.700 25.504 1.00 0.00 O ATOM 830 CB LYS A 53 45.712 -27.180 25.041 1.00 0.00 C ATOM 831 CG LYS A 53 46.713 -28.295 24.695 1.00 0.00 C ATOM 832 CD LYS A 53 46.827 -29.387 25.791 1.00 0.00 C ATOM 833 CE LYS A 53 45.530 -30.197 26.025 1.00 0.00 C ATOM 834 NZ LYS A 53 44.475 -29.425 26.749 1.00 0.00 N ATOM 0 H LYS A 53 47.408 -25.319 24.901 1.00 0.00 H new ATOM 0 HA LYS A 53 45.512 -26.454 23.032 1.00 0.00 H new ATOM 0 HB2 LYS A 53 45.972 -26.772 26.018 1.00 0.00 H new ATOM 0 HB3 LYS A 53 44.720 -27.621 25.134 1.00 0.00 H new ATOM 0 HG2 LYS A 53 46.414 -28.763 23.757 1.00 0.00 H new ATOM 0 HG3 LYS A 53 47.695 -27.852 24.531 1.00 0.00 H new ATOM 0 HD2 LYS A 53 47.627 -30.076 25.518 1.00 0.00 H new ATOM 0 HD3 LYS A 53 47.119 -28.914 26.729 1.00 0.00 H new ATOM 0 HE2 LYS A 53 45.136 -30.524 25.063 1.00 0.00 H new ATOM 0 HE3 LYS A 53 45.768 -31.095 26.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 44.058 -30.020 27.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 44.898 -28.578 27.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 43.733 -29.138 26.079 1.00 0.00 H new ATOM 848 N THR A 54 43.716 -24.707 23.297 1.00 0.00 N ATOM 849 CA THR A 54 42.482 -23.933 23.451 1.00 0.00 C ATOM 850 C THR A 54 41.462 -24.825 24.179 1.00 0.00 C ATOM 851 O THR A 54 41.399 -26.039 23.899 1.00 0.00 O ATOM 852 CB THR A 54 41.908 -23.461 22.067 1.00 0.00 C ATOM 853 OG1 THR A 54 41.353 -24.571 21.343 1.00 0.00 O ATOM 854 CG2 THR A 54 42.993 -22.802 21.209 1.00 0.00 C ATOM 0 H THR A 54 43.952 -24.922 22.328 1.00 0.00 H new ATOM 0 HA THR A 54 42.690 -23.030 24.024 1.00 0.00 H new ATOM 0 HB THR A 54 41.127 -22.730 22.275 1.00 0.00 H new ATOM 0 HG1 THR A 54 40.464 -24.781 21.698 1.00 0.00 H new ATOM 0 HG21 THR A 54 42.563 -22.487 20.258 1.00 0.00 H new ATOM 0 HG22 THR A 54 43.393 -21.933 21.732 1.00 0.00 H new ATOM 0 HG23 THR A 54 43.796 -23.516 21.025 1.00 0.00 H new ATOM 862 N GLN A 55 40.680 -24.239 25.110 1.00 0.00 N ATOM 863 CA GLN A 55 39.729 -25.003 25.959 1.00 0.00 C ATOM 864 C GLN A 55 38.458 -25.423 25.164 1.00 0.00 C ATOM 865 O GLN A 55 37.573 -26.119 25.689 1.00 0.00 O ATOM 866 CB GLN A 55 39.399 -24.191 27.249 1.00 0.00 C ATOM 867 CG GLN A 55 38.700 -24.983 28.397 1.00 0.00 C ATOM 868 CD GLN A 55 39.531 -26.133 29.022 1.00 0.00 C ATOM 869 OE1 GLN A 55 40.345 -26.788 28.372 1.00 0.00 O ATOM 870 NE2 GLN A 55 39.321 -26.393 30.307 1.00 0.00 N ATOM 0 H GLN A 55 40.686 -23.236 25.296 1.00 0.00 H new ATOM 0 HA GLN A 55 40.202 -25.935 26.269 1.00 0.00 H new ATOM 0 HB2 GLN A 55 40.327 -23.771 27.637 1.00 0.00 H new ATOM 0 HB3 GLN A 55 38.761 -23.352 26.973 1.00 0.00 H new ATOM 0 HG2 GLN A 55 38.433 -24.281 29.187 1.00 0.00 H new ATOM 0 HG3 GLN A 55 37.769 -25.399 28.012 1.00 0.00 H new ATOM 0 HE21 GLN A 55 38.643 -25.843 30.835 1.00 0.00 H new ATOM 0 HE22 GLN A 55 39.837 -27.143 30.767 1.00 0.00 H new ATOM 879 N ALA A 56 38.419 -25.028 23.877 1.00 0.00 N ATOM 880 CA ALA A 56 37.501 -25.594 22.870 1.00 0.00 C ATOM 881 C ALA A 56 37.962 -27.010 22.420 1.00 0.00 C ATOM 882 O ALA A 56 37.300 -27.643 21.594 1.00 0.00 O ATOM 883 CB ALA A 56 37.398 -24.637 21.672 1.00 0.00 C ATOM 0 H ALA A 56 39.029 -24.301 23.504 1.00 0.00 H new ATOM 0 HA ALA A 56 36.514 -25.705 23.318 1.00 0.00 H new ATOM 0 HB1 ALA A 56 36.720 -25.056 20.929 1.00 0.00 H new ATOM 0 HB2 ALA A 56 37.017 -23.673 22.008 1.00 0.00 H new ATOM 0 HB3 ALA A 56 38.384 -24.502 21.228 1.00 0.00 H new ATOM 889 N GLY A 57 39.104 -27.471 22.974 1.00 0.00 N ATOM 890 CA GLY A 57 39.629 -28.823 22.765 1.00 0.00 C ATOM 891 C GLY A 57 40.529 -28.917 21.544 1.00 0.00 C ATOM 892 O GLY A 57 40.535 -29.938 20.849 1.00 0.00 O ATOM 0 H GLY A 57 39.689 -26.902 23.585 1.00 0.00 H new ATOM 0 HA2 GLY A 57 40.187 -29.133 23.648 1.00 0.00 H new ATOM 0 HA3 GLY A 57 38.797 -29.519 22.653 1.00 0.00 H new ATOM 896 N LYS A 58 41.304 -27.846 21.280 1.00 0.00 N ATOM 897 CA LYS A 58 42.145 -27.744 20.053 1.00 0.00 C ATOM 898 C LYS A 58 43.565 -27.255 20.386 1.00 0.00 C ATOM 899 O LYS A 58 43.857 -26.896 21.521 1.00 0.00 O ATOM 900 CB LYS A 58 41.486 -26.777 19.031 1.00 0.00 C ATOM 901 CG LYS A 58 40.094 -27.196 18.506 1.00 0.00 C ATOM 902 CD LYS A 58 39.438 -26.102 17.631 1.00 0.00 C ATOM 903 CE LYS A 58 39.214 -24.786 18.402 1.00 0.00 C ATOM 904 NZ LYS A 58 38.617 -23.726 17.549 1.00 0.00 N ATOM 0 H LYS A 58 41.370 -27.035 21.895 1.00 0.00 H new ATOM 0 HA LYS A 58 42.219 -28.740 19.617 1.00 0.00 H new ATOM 0 HB2 LYS A 58 41.397 -25.795 19.495 1.00 0.00 H new ATOM 0 HB3 LYS A 58 42.157 -26.668 18.179 1.00 0.00 H new ATOM 0 HG2 LYS A 58 40.189 -28.113 17.925 1.00 0.00 H new ATOM 0 HG3 LYS A 58 39.443 -27.420 19.351 1.00 0.00 H new ATOM 0 HD2 LYS A 58 40.069 -25.908 16.763 1.00 0.00 H new ATOM 0 HD3 LYS A 58 38.482 -26.467 17.255 1.00 0.00 H new ATOM 0 HE2 LYS A 58 38.561 -24.974 19.254 1.00 0.00 H new ATOM 0 HE3 LYS A 58 40.166 -24.435 18.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 38.485 -22.861 18.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 39.251 -23.526 16.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 37.696 -24.048 17.189 1.00 0.00 H new ATOM 918 N LEU A 59 44.428 -27.258 19.355 1.00 0.00 N ATOM 919 CA LEU A 59 45.807 -26.725 19.403 1.00 0.00 C ATOM 920 C LEU A 59 45.887 -25.444 18.551 1.00 0.00 C ATOM 921 O LEU A 59 45.352 -25.398 17.437 1.00 0.00 O ATOM 922 CB LEU A 59 46.816 -27.791 18.879 1.00 0.00 C ATOM 923 CG LEU A 59 47.077 -29.010 19.821 1.00 0.00 C ATOM 924 CD1 LEU A 59 47.950 -30.083 19.126 1.00 0.00 C ATOM 925 CD2 LEU A 59 47.717 -28.555 21.156 1.00 0.00 C ATOM 0 H LEU A 59 44.183 -27.640 18.441 1.00 0.00 H new ATOM 0 HA LEU A 59 46.068 -26.487 20.434 1.00 0.00 H new ATOM 0 HB2 LEU A 59 46.452 -28.168 17.923 1.00 0.00 H new ATOM 0 HB3 LEU A 59 47.768 -27.297 18.685 1.00 0.00 H new ATOM 0 HG LEU A 59 46.112 -29.464 20.047 1.00 0.00 H new ATOM 0 HD11 LEU A 59 48.113 -30.917 19.808 1.00 0.00 H new ATOM 0 HD12 LEU A 59 47.442 -30.441 18.230 1.00 0.00 H new ATOM 0 HD13 LEU A 59 48.910 -29.648 18.850 1.00 0.00 H new ATOM 0 HD21 LEU A 59 47.888 -29.423 21.792 1.00 0.00 H new ATOM 0 HD22 LEU A 59 48.667 -28.061 20.954 1.00 0.00 H new ATOM 0 HD23 LEU A 59 47.047 -27.860 21.662 1.00 0.00 H new ATOM 937 N LEU A 60 46.558 -24.409 19.080 1.00 0.00 N ATOM 938 CA LEU A 60 46.712 -23.115 18.401 1.00 0.00 C ATOM 939 C LEU A 60 48.210 -22.771 18.340 1.00 0.00 C ATOM 940 O LEU A 60 48.797 -22.346 19.346 1.00 0.00 O ATOM 941 CB LEU A 60 45.926 -22.016 19.160 1.00 0.00 C ATOM 942 CG LEU A 60 45.643 -20.701 18.380 1.00 0.00 C ATOM 943 CD1 LEU A 60 44.640 -20.945 17.233 1.00 0.00 C ATOM 944 CD2 LEU A 60 45.148 -19.593 19.331 1.00 0.00 C ATOM 0 H LEU A 60 47.010 -24.447 19.994 1.00 0.00 H new ATOM 0 HA LEU A 60 46.311 -23.173 17.389 1.00 0.00 H new ATOM 0 HB2 LEU A 60 44.972 -22.437 19.477 1.00 0.00 H new ATOM 0 HB3 LEU A 60 46.480 -21.764 20.064 1.00 0.00 H new ATOM 0 HG LEU A 60 46.579 -20.363 17.935 1.00 0.00 H new ATOM 0 HD11 LEU A 60 44.459 -20.010 16.703 1.00 0.00 H new ATOM 0 HD12 LEU A 60 45.050 -21.681 16.541 1.00 0.00 H new ATOM 0 HD13 LEU A 60 43.701 -21.317 17.644 1.00 0.00 H new ATOM 0 HD21 LEU A 60 44.957 -18.683 18.762 1.00 0.00 H new ATOM 0 HD22 LEU A 60 44.228 -19.916 19.818 1.00 0.00 H new ATOM 0 HD23 LEU A 60 45.909 -19.395 20.086 1.00 0.00 H new ATOM 956 N LEU A 61 48.824 -23.045 17.183 1.00 0.00 N ATOM 957 CA LEU A 61 50.233 -22.744 16.920 1.00 0.00 C ATOM 958 C LEU A 61 50.274 -21.357 16.260 1.00 0.00 C ATOM 959 O LEU A 61 49.868 -21.201 15.104 1.00 0.00 O ATOM 960 CB LEU A 61 50.866 -23.856 16.011 1.00 0.00 C ATOM 961 CG LEU A 61 52.443 -23.981 15.974 1.00 0.00 C ATOM 962 CD1 LEU A 61 53.136 -22.772 15.308 1.00 0.00 C ATOM 963 CD2 LEU A 61 53.013 -24.225 17.387 1.00 0.00 C ATOM 0 H LEU A 61 48.350 -23.487 16.395 1.00 0.00 H new ATOM 0 HA LEU A 61 50.822 -22.731 17.837 1.00 0.00 H new ATOM 0 HB2 LEU A 61 50.463 -24.817 16.330 1.00 0.00 H new ATOM 0 HB3 LEU A 61 50.521 -23.689 14.991 1.00 0.00 H new ATOM 0 HG LEU A 61 52.663 -24.847 15.349 1.00 0.00 H new ATOM 0 HD11 LEU A 61 54.216 -22.922 15.316 1.00 0.00 H new ATOM 0 HD12 LEU A 61 52.790 -22.676 14.279 1.00 0.00 H new ATOM 0 HD13 LEU A 61 52.892 -21.864 15.859 1.00 0.00 H new ATOM 0 HD21 LEU A 61 54.099 -24.307 17.332 1.00 0.00 H new ATOM 0 HD22 LEU A 61 52.744 -23.392 18.037 1.00 0.00 H new ATOM 0 HD23 LEU A 61 52.599 -25.149 17.792 1.00 0.00 H new ATOM 975 N THR A 62 50.683 -20.350 17.040 1.00 0.00 N ATOM 976 CA THR A 62 50.880 -18.970 16.584 1.00 0.00 C ATOM 977 C THR A 62 52.376 -18.613 16.705 1.00 0.00 C ATOM 978 O THR A 62 52.959 -18.787 17.781 1.00 0.00 O ATOM 979 CB THR A 62 50.015 -17.990 17.455 1.00 0.00 C ATOM 980 OG1 THR A 62 50.400 -18.062 18.852 1.00 0.00 O ATOM 981 CG2 THR A 62 48.507 -18.306 17.344 1.00 0.00 C ATOM 0 H THR A 62 50.891 -20.476 18.031 1.00 0.00 H new ATOM 0 HA THR A 62 50.566 -18.876 15.544 1.00 0.00 H new ATOM 0 HB THR A 62 50.198 -16.987 17.070 1.00 0.00 H new ATOM 0 HG1 THR A 62 49.850 -17.442 19.375 1.00 0.00 H new ATOM 0 HG21 THR A 62 47.942 -17.607 17.961 1.00 0.00 H new ATOM 0 HG22 THR A 62 48.191 -18.211 16.305 1.00 0.00 H new ATOM 0 HG23 THR A 62 48.322 -19.324 17.688 1.00 0.00 H new ATOM 989 N LYS A 63 52.991 -18.130 15.609 1.00 0.00 N ATOM 990 CA LYS A 63 54.440 -17.832 15.569 1.00 0.00 C ATOM 991 C LYS A 63 54.777 -16.594 16.450 1.00 0.00 C ATOM 992 O LYS A 63 54.301 -15.484 16.126 1.00 0.00 O ATOM 993 CB LYS A 63 54.903 -17.610 14.100 1.00 0.00 C ATOM 994 CG LYS A 63 54.683 -18.813 13.155 1.00 0.00 C ATOM 995 CD LYS A 63 55.364 -20.099 13.663 1.00 0.00 C ATOM 996 CE LYS A 63 55.189 -21.290 12.710 1.00 0.00 C ATOM 997 NZ LYS A 63 55.906 -21.104 11.426 1.00 0.00 N ATOM 998 OXT LYS A 63 55.511 -16.737 17.452 1.00 0.00 O ATOM 0 H LYS A 63 52.506 -17.936 14.733 1.00 0.00 H new ATOM 0 HA LYS A 63 54.980 -18.687 15.976 1.00 0.00 H new ATOM 0 HB2 LYS A 63 54.373 -16.748 13.695 1.00 0.00 H new ATOM 0 HB3 LYS A 63 55.964 -17.360 14.104 1.00 0.00 H new ATOM 0 HG2 LYS A 63 53.614 -18.992 13.044 1.00 0.00 H new ATOM 0 HG3 LYS A 63 55.069 -18.568 12.166 1.00 0.00 H new ATOM 0 HD2 LYS A 63 56.428 -19.908 13.805 1.00 0.00 H new ATOM 0 HD3 LYS A 63 54.954 -20.359 14.639 1.00 0.00 H new ATOM 0 HE2 LYS A 63 55.552 -22.196 13.196 1.00 0.00 H new ATOM 0 HE3 LYS A 63 54.128 -21.438 12.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 55.811 -21.963 10.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 55.498 -20.296 10.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 56.913 -20.922 11.614 1.00 0.00 H new