USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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 39 LYS NZ :NH3+ 136:sc= 0.361 (180deg=0) USER MOD Set 1.2: A 40 HIS : no HD1:sc= -0.0875 X(o=0.27,f=-0.21) USER MOD Single : A 20 MET CE :methyl -111:sc= -0.481 (180deg=-3.04!) USER MOD Single : A 34 SER OG : rot 180:sc= 0.639 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 261 N ARG A 17 60.664 -5.709 44.349 1.00-10.00 N ATOM 262 CA ARG A 17 59.706 -4.559 44.237 1.00-10.00 C ATOM 263 C ARG A 17 59.294 -4.056 45.634 1.00-10.00 C ATOM 264 O ARG A 17 59.102 -2.869 45.838 1.00-10.00 O ATOM 265 CB ARG A 17 58.466 -5.035 43.467 1.00-10.00 C ATOM 266 CG ARG A 17 57.383 -3.950 43.473 1.00-10.00 C ATOM 267 CD ARG A 17 56.017 -4.599 43.710 1.00-10.00 C ATOM 268 NE ARG A 17 55.974 -5.185 45.083 1.00-10.00 N ATOM 269 CZ ARG A 17 55.150 -4.708 45.970 1.00-10.00 C ATOM 270 NH1 ARG A 17 55.444 -3.608 46.604 1.00-10.00 N ATOM 271 NH2 ARG A 17 54.037 -5.337 46.228 1.00-10.00 N ATOM 0 HA ARG A 17 60.186 -3.735 43.710 1.00-10.00 H new ATOM 0 HB2 ARG A 17 58.739 -5.279 42.440 1.00-10.00 H new ATOM 0 HB3 ARG A 17 58.078 -5.948 43.919 1.00-10.00 H new ATOM 0 HG2 ARG A 17 57.590 -3.217 44.253 1.00-10.00 H new ATOM 0 HG3 ARG A 17 57.384 -3.414 42.524 1.00-10.00 H new ATOM 0 HD2 ARG A 17 55.226 -3.858 43.595 1.00-10.00 H new ATOM 0 HD3 ARG A 17 55.838 -5.375 42.966 1.00-10.00 H new ATOM 0 HE ARG A 17 56.591 -5.960 45.326 1.00-10.00 H new ATOM 0 HH11 ARG A 17 56.319 -3.123 46.405 1.00-10.00 H new ATOM 0 HH12 ARG A 17 54.799 -3.232 47.300 1.00-10.00 H new ATOM 0 HH21 ARG A 17 53.814 -6.201 45.735 1.00-10.00 H new ATOM 0 HH22 ARG A 17 53.390 -4.965 46.923 1.00-10.00 H new ATOM 285 N GLU A 18 59.152 -4.945 46.589 1.00-10.00 N ATOM 286 CA GLU A 18 58.744 -4.525 47.967 1.00-10.00 C ATOM 287 C GLU A 18 59.853 -3.693 48.634 1.00-10.00 C ATOM 288 O GLU A 18 59.628 -2.563 49.026 1.00-10.00 O ATOM 289 CB GLU A 18 58.462 -5.771 48.815 1.00-10.00 C ATOM 290 CG GLU A 18 57.015 -6.227 48.598 1.00-10.00 C ATOM 291 CD GLU A 18 56.997 -7.535 47.797 1.00-10.00 C ATOM 292 OE1 GLU A 18 57.228 -8.578 48.389 1.00-10.00 O ATOM 293 OE2 GLU A 18 56.751 -7.470 46.604 1.00-10.00 O ATOM 0 H GLU A 18 59.302 -5.947 46.472 1.00-10.00 H new ATOM 0 HA GLU A 18 57.846 -3.912 47.894 1.00-10.00 H new ATOM 0 HB2 GLU A 18 59.150 -6.571 48.543 1.00-10.00 H new ATOM 0 HB3 GLU A 18 58.630 -5.551 49.869 1.00-10.00 H new ATOM 0 HG2 GLU A 18 56.522 -6.372 49.559 1.00-10.00 H new ATOM 0 HG3 GLU A 18 56.457 -5.456 48.066 1.00-10.00 H new ATOM 300 N ARG A 19 61.037 -4.246 48.780 1.00-10.00 N ATOM 301 CA ARG A 19 62.152 -3.488 49.444 1.00-10.00 C ATOM 302 C ARG A 19 62.645 -2.332 48.555 1.00-10.00 C ATOM 303 O ARG A 19 63.059 -1.300 49.053 1.00-10.00 O ATOM 304 CB ARG A 19 63.317 -4.439 49.768 1.00-10.00 C ATOM 305 CG ARG A 19 63.974 -4.954 48.480 1.00-10.00 C ATOM 306 CD ARG A 19 65.474 -4.640 48.506 1.00-10.00 C ATOM 307 NE ARG A 19 65.714 -3.283 47.927 1.00-10.00 N ATOM 308 CZ ARG A 19 66.395 -2.395 48.597 1.00-10.00 C ATOM 309 NH1 ARG A 19 67.683 -2.535 48.741 1.00-10.00 N ATOM 310 NH2 ARG A 19 65.789 -1.364 49.115 1.00-10.00 N ATOM 0 H ARG A 19 61.280 -5.187 48.469 1.00-10.00 H new ATOM 0 HA ARG A 19 61.767 -3.062 50.371 1.00-10.00 H new ATOM 0 HB2 ARG A 19 64.057 -3.920 50.377 1.00-10.00 H new ATOM 0 HB3 ARG A 19 62.953 -5.280 50.357 1.00-10.00 H new ATOM 0 HG2 ARG A 19 63.819 -6.029 48.385 1.00-10.00 H new ATOM 0 HG3 ARG A 19 63.510 -4.487 47.611 1.00-10.00 H new ATOM 0 HD2 ARG A 19 65.846 -4.680 49.530 1.00-10.00 H new ATOM 0 HD3 ARG A 19 66.023 -5.391 47.937 1.00-10.00 H new ATOM 0 HE ARG A 19 65.344 -3.051 47.005 1.00-10.00 H new ATOM 0 HH11 ARG A 19 68.158 -3.339 48.330 1.00-10.00 H new ATOM 0 HH12 ARG A 19 68.216 -1.841 49.265 1.00-10.00 H new ATOM 0 HH21 ARG A 19 64.782 -1.252 48.996 1.00-10.00 H new ATOM 0 HH22 ARG A 19 66.322 -0.670 49.639 1.00-10.00 H new ATOM 324 N MET A 20 62.612 -2.494 47.252 1.00-10.00 N ATOM 325 CA MET A 20 63.084 -1.405 46.336 1.00-10.00 C ATOM 326 C MET A 20 62.078 -0.237 46.321 1.00-10.00 C ATOM 327 O MET A 20 62.405 0.850 45.884 1.00-10.00 O ATOM 328 CB MET A 20 63.277 -1.965 44.917 1.00-10.00 C ATOM 329 CG MET A 20 61.924 -2.136 44.217 1.00-10.00 C ATOM 330 SD MET A 20 61.719 -0.839 42.971 1.00-10.00 S ATOM 331 CE MET A 20 59.988 -0.445 43.326 1.00-10.00 C ATOM 0 H MET A 20 62.278 -3.336 46.783 1.00-10.00 H new ATOM 0 HA MET A 20 64.039 -1.027 46.701 1.00-10.00 H new ATOM 0 HB2 MET A 20 63.910 -1.293 44.338 1.00-10.00 H new ATOM 0 HB3 MET A 20 63.792 -2.925 44.966 1.00-10.00 H new ATOM 0 HG2 MET A 20 61.867 -3.118 43.747 1.00-10.00 H new ATOM 0 HG3 MET A 20 61.116 -2.085 44.947 1.00-10.00 H new ATOM 0 HE1 MET A 20 59.363 -0.768 42.494 1.00-10.00 H new ATOM 0 HE2 MET A 20 59.677 -0.960 44.235 1.00-10.00 H new ATOM 0 HE3 MET A 20 59.881 0.631 43.464 1.00-10.00 H new ATOM 341 N ARG A 21 60.860 -0.460 46.781 1.00-10.00 N ATOM 342 CA ARG A 21 59.823 0.626 46.789 1.00-10.00 C ATOM 343 C ARG A 21 60.423 1.940 47.317 1.00-10.00 C ATOM 344 O ARG A 21 60.466 2.929 46.607 1.00-10.00 O ATOM 345 CB ARG A 21 58.649 0.196 47.680 1.00-10.00 C ATOM 346 CG ARG A 21 57.465 1.148 47.477 1.00-10.00 C ATOM 347 CD ARG A 21 57.415 2.161 48.625 1.00-10.00 C ATOM 348 NE ARG A 21 57.012 1.472 49.888 1.00-10.00 N ATOM 349 CZ ARG A 21 57.395 1.943 51.042 1.00-10.00 C ATOM 350 NH1 ARG A 21 56.725 2.911 51.604 1.00-10.00 N ATOM 351 NH2 ARG A 21 58.443 1.442 51.635 1.00-10.00 N ATOM 0 H ARG A 21 60.542 -1.355 47.153 1.00-10.00 H new ATOM 0 HA ARG A 21 59.472 0.791 45.770 1.00-10.00 H new ATOM 0 HB2 ARG A 21 58.352 -0.825 47.438 1.00-10.00 H new ATOM 0 HB3 ARG A 21 58.955 0.200 48.726 1.00-10.00 H new ATOM 0 HG2 ARG A 21 57.563 1.668 46.524 1.00-10.00 H new ATOM 0 HG3 ARG A 21 56.534 0.583 47.437 1.00-10.00 H new ATOM 0 HD2 ARG A 21 58.391 2.631 48.751 1.00-10.00 H new ATOM 0 HD3 ARG A 21 56.707 2.956 48.391 1.00-10.00 H new ATOM 0 HE ARG A 21 56.436 0.631 49.847 1.00-10.00 H new ATOM 0 HH11 ARG A 21 55.903 3.298 51.141 1.00-10.00 H new ATOM 0 HH12 ARG A 21 57.023 3.281 52.507 1.00-10.00 H new ATOM 0 HH21 ARG A 21 58.963 0.682 51.196 1.00-10.00 H new ATOM 0 HH22 ARG A 21 58.743 1.810 52.538 1.00-10.00 H new ATOM 365 N ARG A 22 60.890 1.961 48.546 1.00-10.00 N ATOM 366 CA ARG A 22 61.492 3.215 49.097 1.00-10.00 C ATOM 367 C ARG A 22 62.987 3.263 48.742 1.00-10.00 C ATOM 368 O ARG A 22 63.382 3.978 47.841 1.00-10.00 O ATOM 369 CB ARG A 22 61.305 3.259 50.621 1.00-10.00 C ATOM 370 CG ARG A 22 60.317 4.374 50.984 1.00-10.00 C ATOM 371 CD ARG A 22 61.075 5.695 51.152 1.00-10.00 C ATOM 372 NE ARG A 22 60.104 6.829 51.186 1.00-10.00 N ATOM 373 CZ ARG A 22 60.445 7.996 50.715 1.00-10.00 C ATOM 374 NH1 ARG A 22 60.265 8.265 49.452 1.00-10.00 N ATOM 375 NH2 ARG A 22 60.965 8.892 51.507 1.00-10.00 N ATOM 0 H ARG A 22 60.879 1.167 49.186 1.00-10.00 H new ATOM 0 HA ARG A 22 60.993 4.080 48.660 1.00-10.00 H new ATOM 0 HB2 ARG A 22 60.934 2.299 50.980 1.00-10.00 H new ATOM 0 HB3 ARG A 22 62.263 3.434 51.111 1.00-10.00 H new ATOM 0 HG2 ARG A 22 59.561 4.473 50.205 1.00-10.00 H new ATOM 0 HG3 ARG A 22 59.793 4.124 51.906 1.00-10.00 H new ATOM 0 HD2 ARG A 22 61.660 5.676 52.072 1.00-10.00 H new ATOM 0 HD3 ARG A 22 61.778 5.830 50.330 1.00-10.00 H new ATOM 0 HE ARG A 22 59.173 6.690 51.578 1.00-10.00 H new ATOM 0 HH11 ARG A 22 59.858 7.563 48.834 1.00-10.00 H new ATOM 0 HH12 ARG A 22 60.531 9.177 49.082 1.00-10.00 H new ATOM 0 HH21 ARG A 22 61.105 8.680 52.495 1.00-10.00 H new ATOM 0 HH22 ARG A 22 61.232 9.805 51.139 1.00-10.00 H new ATOM 389 N ALA A 23 63.804 2.491 49.437 1.00-10.00 N ATOM 390 CA ALA A 23 65.284 2.450 49.164 1.00-10.00 C ATOM 391 C ALA A 23 66.021 1.989 50.433 1.00-10.00 C ATOM 392 O ALA A 23 66.321 0.818 50.590 1.00-10.00 O ATOM 393 CB ALA A 23 65.804 3.835 48.746 1.00-10.00 C ATOM 0 H ALA A 23 63.500 1.879 50.194 1.00-10.00 H new ATOM 0 HA ALA A 23 65.468 1.752 48.348 1.00-10.00 H new ATOM 0 HB1 ALA A 23 66.876 3.779 48.554 1.00-10.00 H new ATOM 0 HB2 ALA A 23 65.290 4.159 47.841 1.00-10.00 H new ATOM 0 HB3 ALA A 23 65.616 4.551 49.546 1.00-10.00 H new ATOM 399 N GLU A 24 66.306 2.905 51.336 1.00-10.00 N ATOM 400 CA GLU A 24 67.020 2.555 52.606 1.00-10.00 C ATOM 401 C GLU A 24 67.275 3.845 53.407 1.00-10.00 C ATOM 402 O GLU A 24 68.046 4.688 52.981 1.00-10.00 O ATOM 403 CB GLU A 24 68.363 1.882 52.283 1.00-10.00 C ATOM 404 CG GLU A 24 68.569 0.673 53.204 1.00-10.00 C ATOM 405 CD GLU A 24 69.049 1.144 54.581 1.00-10.00 C ATOM 406 OE1 GLU A 24 70.205 1.520 54.689 1.00-10.00 O ATOM 407 OE2 GLU A 24 68.253 1.115 55.504 1.00-10.00 O ATOM 0 H GLU A 24 66.069 3.893 51.242 1.00-10.00 H new ATOM 0 HA GLU A 24 66.408 1.867 53.190 1.00-10.00 H new ATOM 0 HB2 GLU A 24 68.380 1.564 51.240 1.00-10.00 H new ATOM 0 HB3 GLU A 24 69.178 2.594 52.413 1.00-10.00 H new ATOM 0 HG2 GLU A 24 67.636 0.118 53.304 1.00-10.00 H new ATOM 0 HG3 GLU A 24 69.300 -0.008 52.767 1.00-10.00 H new ATOM 414 N PRO A 25 66.613 3.969 54.540 1.00-10.00 N ATOM 415 CA PRO A 25 66.749 5.155 55.411 1.00-10.00 C ATOM 416 C PRO A 25 68.078 5.117 56.185 1.00-10.00 C ATOM 417 O PRO A 25 68.199 4.465 57.208 1.00-10.00 O ATOM 418 CB PRO A 25 65.544 5.051 56.354 1.00-10.00 C ATOM 419 CG PRO A 25 65.121 3.564 56.355 1.00-10.00 C ATOM 420 CD PRO A 25 65.675 2.948 55.057 1.00-10.00 C ATOM 0 HA PRO A 25 66.764 6.093 54.857 1.00-10.00 H new ATOM 0 HB2 PRO A 25 65.807 5.381 57.359 1.00-10.00 H new ATOM 0 HB3 PRO A 25 64.727 5.687 56.013 1.00-10.00 H new ATOM 0 HG2 PRO A 25 65.519 3.049 57.229 1.00-10.00 H new ATOM 0 HG3 PRO A 25 64.036 3.470 56.396 1.00-10.00 H new ATOM 0 HD2 PRO A 25 66.182 2.003 55.250 1.00-10.00 H new ATOM 0 HD3 PRO A 25 64.878 2.742 54.343 1.00-10.00 H new ATOM 428 N ALA A 26 69.072 5.819 55.692 1.00-10.00 N ATOM 429 CA ALA A 26 70.403 5.849 56.374 1.00-10.00 C ATOM 430 C ALA A 26 70.885 7.303 56.502 1.00-10.00 C ATOM 431 O ALA A 26 70.563 8.147 55.682 1.00-10.00 O ATOM 432 CB ALA A 26 71.410 5.043 55.549 1.00-10.00 C ATOM 0 H ALA A 26 69.016 6.376 54.840 1.00-10.00 H new ATOM 0 HA ALA A 26 70.314 5.413 57.369 1.00-10.00 H new ATOM 0 HB1 ALA A 26 72.382 5.062 56.042 1.00-10.00 H new ATOM 0 HB2 ALA A 26 71.067 4.012 55.462 1.00-10.00 H new ATOM 0 HB3 ALA A 26 71.499 5.481 54.555 1.00-10.00 H new ATOM 438 N ALA A 27 71.651 7.601 57.527 1.00-10.00 N ATOM 439 CA ALA A 27 72.153 8.998 57.719 1.00-10.00 C ATOM 440 C ALA A 27 73.670 9.045 57.491 1.00-10.00 C ATOM 441 O ALA A 27 74.440 8.521 58.276 1.00-10.00 O ATOM 442 CB ALA A 27 71.832 9.461 59.144 1.00-10.00 C ATOM 0 H ALA A 27 71.950 6.935 58.239 1.00-10.00 H new ATOM 0 HA ALA A 27 71.666 9.658 57.001 1.00-10.00 H new ATOM 0 HB1 ALA A 27 72.196 10.478 59.287 1.00-10.00 H new ATOM 0 HB2 ALA A 27 70.754 9.437 59.300 1.00-10.00 H new ATOM 0 HB3 ALA A 27 72.317 8.798 59.860 1.00-10.00 H new ATOM 448 N ASP A 28 74.094 9.681 56.418 1.00-10.00 N ATOM 449 CA ASP A 28 75.556 9.795 56.100 1.00-10.00 C ATOM 450 C ASP A 28 76.249 8.426 56.245 1.00-10.00 C ATOM 451 O ASP A 28 77.014 8.193 57.167 1.00-10.00 O ATOM 452 CB ASP A 28 76.200 10.822 57.045 1.00-10.00 C ATOM 453 CG ASP A 28 77.273 11.616 56.292 1.00-10.00 C ATOM 454 OD1 ASP A 28 76.918 12.588 55.645 1.00-10.00 O ATOM 455 OD2 ASP A 28 78.430 11.239 56.377 1.00-10.00 O ATOM 0 H ASP A 28 73.478 10.131 55.741 1.00-10.00 H new ATOM 0 HA ASP A 28 75.674 10.127 55.068 1.00-10.00 H new ATOM 0 HB2 ASP A 28 75.440 11.499 57.435 1.00-10.00 H new ATOM 0 HB3 ASP A 28 76.644 10.314 57.901 1.00-10.00 H new ATOM 460 N GLY A 29 75.983 7.520 55.332 1.00-10.00 N ATOM 461 CA GLY A 29 76.614 6.164 55.395 1.00-10.00 C ATOM 462 C GLY A 29 77.548 5.968 54.195 1.00-10.00 C ATOM 463 O GLY A 29 78.330 6.840 53.859 1.00-10.00 O ATOM 0 H GLY A 29 75.353 7.664 54.543 1.00-10.00 H new ATOM 0 HA2 GLY A 29 77.174 6.056 56.324 1.00-10.00 H new ATOM 0 HA3 GLY A 29 75.843 5.394 55.396 1.00-10.00 H new ATOM 467 N VAL A 30 77.473 4.826 53.550 1.00-10.00 N ATOM 468 CA VAL A 30 78.354 4.556 52.369 1.00-10.00 C ATOM 469 C VAL A 30 77.602 3.690 51.348 1.00-10.00 C ATOM 470 O VAL A 30 77.153 2.599 51.654 1.00-10.00 O ATOM 471 CB VAL A 30 79.632 3.828 52.818 1.00-10.00 C ATOM 472 CG1 VAL A 30 80.618 4.836 53.415 1.00-10.00 C ATOM 473 CG2 VAL A 30 79.290 2.767 53.872 1.00-10.00 C ATOM 0 H VAL A 30 76.836 4.067 53.793 1.00-10.00 H new ATOM 0 HA VAL A 30 78.627 5.505 51.909 1.00-10.00 H new ATOM 0 HB VAL A 30 80.084 3.343 51.953 1.00-10.00 H new ATOM 0 HG11 VAL A 30 81.522 4.316 53.732 1.00-10.00 H new ATOM 0 HG12 VAL A 30 80.873 5.584 52.664 1.00-10.00 H new ATOM 0 HG13 VAL A 30 80.161 5.326 54.275 1.00-10.00 H new ATOM 0 HG21 VAL A 30 80.201 2.257 54.184 1.00-10.00 H new ATOM 0 HG22 VAL A 30 78.829 3.247 54.735 1.00-10.00 H new ATOM 0 HG23 VAL A 30 78.596 2.042 53.447 1.00-10.00 H new ATOM 483 N GLY A 31 77.466 4.174 50.136 1.00-10.00 N ATOM 484 CA GLY A 31 76.750 3.394 49.078 1.00-10.00 C ATOM 485 C GLY A 31 77.720 2.408 48.418 1.00-10.00 C ATOM 486 O GLY A 31 77.433 1.230 48.300 1.00-10.00 O ATOM 0 H GLY A 31 77.822 5.081 49.833 1.00-10.00 H new ATOM 0 HA2 GLY A 31 75.910 2.855 49.516 1.00-10.00 H new ATOM 0 HA3 GLY A 31 76.339 4.071 48.329 1.00-10.00 H new ATOM 490 N ALA A 32 78.865 2.885 47.988 1.00-10.00 N ATOM 491 CA ALA A 32 79.869 1.992 47.332 1.00-10.00 C ATOM 492 C ALA A 32 81.291 2.475 47.666 1.00-10.00 C ATOM 493 O ALA A 32 81.475 3.397 48.442 1.00-10.00 O ATOM 494 CB ALA A 32 79.653 2.025 45.815 1.00-10.00 C ATOM 0 H ALA A 32 79.147 3.862 48.065 1.00-10.00 H new ATOM 0 HA ALA A 32 79.747 0.972 47.697 1.00-10.00 H new ATOM 0 HB1 ALA A 32 80.382 1.376 45.330 1.00-10.00 H new ATOM 0 HB2 ALA A 32 78.646 1.677 45.583 1.00-10.00 H new ATOM 0 HB3 ALA A 32 79.777 3.045 45.452 1.00-10.00 H new ATOM 500 N ALA A 33 82.297 1.860 47.084 1.00-10.00 N ATOM 501 CA ALA A 33 83.703 2.287 47.364 1.00-10.00 C ATOM 502 C ALA A 33 83.990 3.587 46.600 1.00-10.00 C ATOM 503 O ALA A 33 83.929 4.663 47.167 1.00-10.00 O ATOM 504 CB ALA A 33 84.675 1.186 46.925 1.00-10.00 C ATOM 0 H ALA A 33 82.203 1.083 46.430 1.00-10.00 H new ATOM 0 HA ALA A 33 83.834 2.459 48.432 1.00-10.00 H new ATOM 0 HB1 ALA A 33 85.698 1.501 47.131 1.00-10.00 H new ATOM 0 HB2 ALA A 33 84.460 0.270 47.475 1.00-10.00 H new ATOM 0 HB3 ALA A 33 84.559 1.003 45.857 1.00-10.00 H new ATOM 510 N SER A 34 84.278 3.507 45.318 1.00-10.00 N ATOM 511 CA SER A 34 84.537 4.755 44.535 1.00-10.00 C ATOM 512 C SER A 34 83.203 5.291 43.995 1.00-10.00 C ATOM 513 O SER A 34 82.649 6.229 44.537 1.00-10.00 O ATOM 514 CB SER A 34 85.517 4.476 43.384 1.00-10.00 C ATOM 515 OG SER A 34 84.966 3.512 42.494 1.00-10.00 O ATOM 0 H SER A 34 84.344 2.638 44.788 1.00-10.00 H new ATOM 0 HA SER A 34 84.991 5.504 45.183 1.00-10.00 H new ATOM 0 HB2 SER A 34 85.730 5.400 42.846 1.00-10.00 H new ATOM 0 HB3 SER A 34 86.465 4.114 43.783 1.00-10.00 H new ATOM 0 HG SER A 34 85.597 3.343 41.764 1.00-10.00 H new ATOM 521 N ARG A 35 82.676 4.698 42.944 1.00-10.00 N ATOM 522 CA ARG A 35 81.371 5.176 42.394 1.00-10.00 C ATOM 523 C ARG A 35 80.231 4.256 42.875 1.00-10.00 C ATOM 524 O ARG A 35 79.749 4.400 43.983 1.00-10.00 O ATOM 525 CB ARG A 35 81.440 5.197 40.861 1.00-10.00 C ATOM 526 CG ARG A 35 82.441 6.265 40.410 1.00-10.00 C ATOM 527 CD ARG A 35 83.383 5.678 39.356 1.00-10.00 C ATOM 528 NE ARG A 35 84.222 4.606 39.971 1.00-10.00 N ATOM 529 CZ ARG A 35 84.729 3.665 39.226 1.00-10.00 C ATOM 530 NH1 ARG A 35 84.025 2.603 38.949 1.00-10.00 N ATOM 531 NH2 ARG A 35 85.940 3.787 38.761 1.00-10.00 N ATOM 0 H ARG A 35 83.093 3.909 42.450 1.00-10.00 H new ATOM 0 HA ARG A 35 81.171 6.186 42.751 1.00-10.00 H new ATOM 0 HB2 ARG A 35 81.742 4.219 40.486 1.00-10.00 H new ATOM 0 HB3 ARG A 35 80.455 5.408 40.445 1.00-10.00 H new ATOM 0 HG2 ARG A 35 81.910 7.124 39.999 1.00-10.00 H new ATOM 0 HG3 ARG A 35 83.015 6.624 41.265 1.00-10.00 H new ATOM 0 HD2 ARG A 35 82.806 5.270 38.526 1.00-10.00 H new ATOM 0 HD3 ARG A 35 84.020 6.462 38.947 1.00-10.00 H new ATOM 0 HE ARG A 35 84.398 4.611 40.976 1.00-10.00 H new ATOM 0 HH11 ARG A 35 83.078 2.509 39.315 1.00-10.00 H new ATOM 0 HH12 ARG A 35 84.422 1.866 38.366 1.00-10.00 H new ATOM 0 HH21 ARG A 35 86.489 4.618 38.980 1.00-10.00 H new ATOM 0 HH22 ARG A 35 86.339 3.051 38.178 1.00-10.00 H new ATOM 545 N ASP A 36 79.798 3.314 42.056 1.00-10.00 N ATOM 546 CA ASP A 36 78.694 2.389 42.472 1.00-10.00 C ATOM 547 C ASP A 36 79.129 0.921 42.319 1.00-10.00 C ATOM 548 O ASP A 36 79.177 0.171 43.278 1.00-10.00 O ATOM 549 CB ASP A 36 77.459 2.655 41.600 1.00-10.00 C ATOM 550 CG ASP A 36 76.925 4.063 41.878 1.00-10.00 C ATOM 551 OD1 ASP A 36 76.135 4.206 42.796 1.00-10.00 O ATOM 552 OD2 ASP A 36 77.314 4.975 41.165 1.00-10.00 O ATOM 0 H ASP A 36 80.165 3.150 41.119 1.00-10.00 H new ATOM 0 HA ASP A 36 78.456 2.571 43.520 1.00-10.00 H new ATOM 0 HB2 ASP A 36 77.718 2.555 40.546 1.00-10.00 H new ATOM 0 HB3 ASP A 36 76.687 1.915 41.810 1.00-10.00 H new ATOM 557 N LEU A 37 79.414 0.512 41.100 1.00-10.00 N ATOM 558 CA LEU A 37 79.813 -0.907 40.820 1.00-10.00 C ATOM 559 C LEU A 37 81.106 -1.289 41.554 1.00-10.00 C ATOM 560 O LEU A 37 81.261 -2.421 41.967 1.00-10.00 O ATOM 561 CB LEU A 37 80.027 -1.080 39.311 1.00-10.00 C ATOM 562 CG LEU A 37 79.507 -2.450 38.867 1.00-10.00 C ATOM 563 CD1 LEU A 37 79.157 -2.404 37.379 1.00-10.00 C ATOM 564 CD2 LEU A 37 80.584 -3.514 39.102 1.00-10.00 C ATOM 0 H LEU A 37 79.386 1.113 40.276 1.00-10.00 H new ATOM 0 HA LEU A 37 79.015 -1.558 41.176 1.00-10.00 H new ATOM 0 HB2 LEU A 37 79.508 -0.290 38.768 1.00-10.00 H new ATOM 0 HB3 LEU A 37 81.086 -0.988 39.072 1.00-10.00 H new ATOM 0 HG LEU A 37 78.618 -2.702 39.446 1.00-10.00 H new ATOM 0 HD11 LEU A 37 78.787 -3.379 37.062 1.00-10.00 H new ATOM 0 HD12 LEU A 37 78.387 -1.651 37.209 1.00-10.00 H new ATOM 0 HD13 LEU A 37 80.047 -2.149 36.804 1.00-10.00 H new ATOM 0 HD21 LEU A 37 80.209 -4.487 38.785 1.00-10.00 H new ATOM 0 HD22 LEU A 37 81.475 -3.263 38.527 1.00-10.00 H new ATOM 0 HD23 LEU A 37 80.835 -3.550 40.162 1.00-10.00 H new ATOM 576 N GLU A 38 82.035 -0.369 41.701 1.00-10.00 N ATOM 577 CA GLU A 38 83.329 -0.695 42.392 1.00-10.00 C ATOM 578 C GLU A 38 83.072 -1.438 43.713 1.00-10.00 C ATOM 579 O GLU A 38 83.804 -2.347 44.063 1.00-10.00 O ATOM 580 CB GLU A 38 84.105 0.592 42.675 1.00-10.00 C ATOM 581 CG GLU A 38 85.609 0.290 42.643 1.00-10.00 C ATOM 582 CD GLU A 38 86.223 0.555 44.020 1.00-10.00 C ATOM 583 OE1 GLU A 38 86.560 1.697 44.287 1.00-10.00 O ATOM 584 OE2 GLU A 38 86.347 -0.389 44.782 1.00-10.00 O ATOM 0 H GLU A 38 81.953 0.593 41.372 1.00-10.00 H new ATOM 0 HA GLU A 38 83.913 -1.340 41.736 1.00-10.00 H new ATOM 0 HB2 GLU A 38 83.858 1.351 41.932 1.00-10.00 H new ATOM 0 HB3 GLU A 38 83.823 0.995 43.648 1.00-10.00 H new ATOM 0 HG2 GLU A 38 85.774 -0.748 42.355 1.00-10.00 H new ATOM 0 HG3 GLU A 38 86.098 0.911 41.892 1.00-10.00 H new ATOM 591 N LYS A 39 82.041 -1.067 44.441 1.00-10.00 N ATOM 592 CA LYS A 39 81.734 -1.760 45.734 1.00-10.00 C ATOM 593 C LYS A 39 81.599 -3.273 45.494 1.00-10.00 C ATOM 594 O LYS A 39 82.254 -4.069 46.139 1.00-10.00 O ATOM 595 CB LYS A 39 80.424 -1.207 46.309 1.00-10.00 C ATOM 596 CG LYS A 39 80.148 -1.835 47.679 1.00-10.00 C ATOM 597 CD LYS A 39 78.922 -2.751 47.588 1.00-10.00 C ATOM 598 CE LYS A 39 77.647 -1.926 47.783 1.00-10.00 C ATOM 599 NZ LYS A 39 76.469 -2.709 47.307 1.00-10.00 N ATOM 0 H LYS A 39 81.400 -0.313 44.194 1.00-10.00 H new ATOM 0 HA LYS A 39 82.544 -1.583 46.442 1.00-10.00 H new ATOM 0 HB2 LYS A 39 80.487 -0.123 46.403 1.00-10.00 H new ATOM 0 HB3 LYS A 39 79.600 -1.421 45.629 1.00-10.00 H new ATOM 0 HG2 LYS A 39 81.016 -2.405 48.011 1.00-10.00 H new ATOM 0 HG3 LYS A 39 79.977 -1.054 48.420 1.00-10.00 H new ATOM 0 HD2 LYS A 39 78.900 -3.250 46.619 1.00-10.00 H new ATOM 0 HD3 LYS A 39 78.982 -3.531 48.347 1.00-10.00 H new ATOM 0 HE2 LYS A 39 77.525 -1.669 48.835 1.00-10.00 H new ATOM 0 HE3 LYS A 39 77.720 -0.988 47.232 1.00-10.00 H new ATOM 0 HZ1 LYS A 39 75.693 -2.621 47.994 1.00-10.00 H new ATOM 0 HZ2 LYS A 39 76.158 -2.342 46.385 1.00-10.00 H new ATOM 0 HZ3 LYS A 39 76.734 -3.710 47.210 1.00-10.00 H new ATOM 613 N HIS A 40 80.757 -3.668 44.565 1.00-10.00 N ATOM 614 CA HIS A 40 80.576 -5.126 44.267 1.00-10.00 C ATOM 615 C HIS A 40 81.729 -5.624 43.381 1.00-10.00 C ATOM 616 O HIS A 40 82.203 -6.734 43.540 1.00-10.00 O ATOM 617 CB HIS A 40 79.242 -5.338 43.540 1.00-10.00 C ATOM 618 CG HIS A 40 78.123 -5.433 44.544 1.00-10.00 C ATOM 619 ND1 HIS A 40 76.813 -5.117 44.222 1.00-10.00 N ATOM 620 CD2 HIS A 40 78.101 -5.812 45.864 1.00-10.00 C ATOM 621 CE1 HIS A 40 76.065 -5.311 45.324 1.00-10.00 C ATOM 622 NE2 HIS A 40 76.802 -5.735 46.354 1.00-10.00 N ATOM 0 H HIS A 40 80.186 -3.040 43.999 1.00-10.00 H new ATOM 0 HA HIS A 40 80.575 -5.686 45.202 1.00-10.00 H new ATOM 0 HB2 HIS A 40 79.057 -4.513 42.853 1.00-10.00 H new ATOM 0 HB3 HIS A 40 79.284 -6.248 42.942 1.00-10.00 H new ATOM 0 HD2 HIS A 40 78.963 -6.123 46.435 1.00-10.00 H new ATOM 0 HE1 HIS A 40 74.999 -5.144 45.370 1.00-10.00 H new ATOM 0 HE2 HIS A 40 76.481 -5.955 47.297 1.00-10.00 H new ATOM 630 N GLY A 41 82.172 -4.809 42.448 1.00-10.00 N ATOM 631 CA GLY A 41 83.289 -5.211 41.534 1.00-10.00 C ATOM 632 C GLY A 41 84.553 -5.554 42.336 1.00-10.00 C ATOM 633 O GLY A 41 85.369 -6.344 41.896 1.00-10.00 O ATOM 0 H GLY A 41 81.802 -3.873 42.281 1.00-10.00 H new ATOM 0 HA2 GLY A 41 82.986 -6.072 40.939 1.00-10.00 H new ATOM 0 HA3 GLY A 41 83.504 -4.401 40.837 1.00-10.00 H new ATOM 637 N ALA A 42 84.727 -4.968 43.502 1.00-10.00 N ATOM 638 CA ALA A 42 85.941 -5.261 44.329 1.00-10.00 C ATOM 639 C ALA A 42 85.791 -6.638 45.007 1.00-10.00 C ATOM 640 O ALA A 42 85.799 -6.754 46.221 1.00-10.00 O ATOM 641 CB ALA A 42 86.107 -4.166 45.391 1.00-10.00 C ATOM 0 H ALA A 42 84.077 -4.299 43.915 1.00-10.00 H new ATOM 0 HA ALA A 42 86.823 -5.279 43.689 1.00-10.00 H new ATOM 0 HB1 ALA A 42 86.990 -4.376 45.995 1.00-10.00 H new ATOM 0 HB2 ALA A 42 86.224 -3.199 44.902 1.00-10.00 H new ATOM 0 HB3 ALA A 42 85.226 -4.144 46.032 1.00-10.00 H new ATOM 647 N ILE A 43 85.661 -7.680 44.218 1.00-10.00 N ATOM 648 CA ILE A 43 85.515 -9.061 44.776 1.00-10.00 C ATOM 649 C ILE A 43 86.228 -10.048 43.839 1.00-10.00 C ATOM 650 O ILE A 43 85.786 -10.290 42.729 1.00-10.00 O ATOM 651 CB ILE A 43 84.020 -9.418 44.880 1.00-10.00 C ATOM 652 CG1 ILE A 43 83.384 -8.652 46.051 1.00-10.00 C ATOM 653 CG2 ILE A 43 83.850 -10.927 45.107 1.00-10.00 C ATOM 654 CD1 ILE A 43 83.998 -9.112 47.378 1.00-10.00 C ATOM 0 H ILE A 43 85.650 -7.630 43.199 1.00-10.00 H new ATOM 0 HA ILE A 43 85.959 -9.114 45.770 1.00-10.00 H new ATOM 0 HB ILE A 43 83.527 -9.139 43.949 1.00-10.00 H new ATOM 0 HG12 ILE A 43 83.539 -7.581 45.922 1.00-10.00 H new ATOM 0 HG13 ILE A 43 82.307 -8.819 46.063 1.00-10.00 H new ATOM 0 HG21 ILE A 43 82.789 -11.167 45.179 1.00-10.00 H new ATOM 0 HG22 ILE A 43 84.290 -11.472 44.272 1.00-10.00 H new ATOM 0 HG23 ILE A 43 84.350 -11.214 46.032 1.00-10.00 H new ATOM 0 HD11 ILE A 43 83.540 -8.563 48.201 1.00-10.00 H new ATOM 0 HD12 ILE A 43 83.820 -10.179 47.511 1.00-10.00 H new ATOM 0 HD13 ILE A 43 85.071 -8.922 47.368 1.00-10.00 H new ATOM 666 N THR A 44 87.330 -10.611 44.276 1.00-10.00 N ATOM 667 CA THR A 44 88.079 -11.576 43.411 1.00-10.00 C ATOM 668 C THR A 44 88.106 -12.956 44.080 1.00-10.00 C ATOM 669 O THR A 44 88.819 -13.177 45.044 1.00-10.00 O ATOM 670 CB THR A 44 89.517 -11.077 43.197 1.00-10.00 C ATOM 671 OG1 THR A 44 89.493 -9.731 42.737 1.00-10.00 O ATOM 672 CG2 THR A 44 90.215 -11.952 42.155 1.00-10.00 C ATOM 0 H THR A 44 87.742 -10.444 45.194 1.00-10.00 H new ATOM 0 HA THR A 44 87.579 -11.653 42.445 1.00-10.00 H new ATOM 0 HB THR A 44 90.058 -11.131 44.142 1.00-10.00 H new ATOM 0 HG1 THR A 44 90.411 -9.415 42.603 1.00-10.00 H new ATOM 0 HG21 THR A 44 91.234 -11.596 42.005 1.00-10.00 H new ATOM 0 HG22 THR A 44 90.239 -12.984 42.504 1.00-10.00 H new ATOM 0 HG23 THR A 44 89.670 -11.900 41.212 1.00-10.00 H new ATOM 680 N SER A 45 87.334 -13.884 43.568 1.00-10.00 N ATOM 681 CA SER A 45 87.305 -15.259 44.154 1.00-10.00 C ATOM 682 C SER A 45 87.450 -16.285 43.023 1.00-10.00 C ATOM 683 O SER A 45 86.550 -16.472 42.223 1.00-10.00 O ATOM 684 CB SER A 45 85.979 -15.474 44.892 1.00-10.00 C ATOM 685 OG SER A 45 86.030 -16.704 45.607 1.00-10.00 O ATOM 0 H SER A 45 86.720 -13.746 42.765 1.00-10.00 H new ATOM 0 HA SER A 45 88.125 -15.380 44.861 1.00-10.00 H new ATOM 0 HB2 SER A 45 85.795 -14.648 45.579 1.00-10.00 H new ATOM 0 HB3 SER A 45 85.153 -15.488 44.181 1.00-10.00 H new ATOM 0 HG SER A 45 85.183 -16.842 46.081 1.00-10.00 H new ATOM 691 N SER A 46 88.586 -16.941 42.947 1.00-10.00 N ATOM 692 CA SER A 46 88.811 -17.952 41.867 1.00-10.00 C ATOM 693 C SER A 46 89.312 -19.263 42.484 1.00-10.00 C ATOM 694 O SER A 46 90.421 -19.341 42.985 1.00-10.00 O ATOM 695 CB SER A 46 89.852 -17.415 40.880 1.00-10.00 C ATOM 696 OG SER A 46 89.204 -16.599 39.913 1.00-10.00 O ATOM 0 H SER A 46 89.368 -16.818 43.590 1.00-10.00 H new ATOM 0 HA SER A 46 87.874 -18.139 41.342 1.00-10.00 H new ATOM 0 HB2 SER A 46 90.610 -16.838 41.411 1.00-10.00 H new ATOM 0 HB3 SER A 46 90.366 -18.242 40.390 1.00-10.00 H new ATOM 0 HG SER A 46 89.867 -16.252 39.280 1.00-10.00 H new ATOM 702 N ASN A 47 88.500 -20.293 42.447 1.00-10.00 N ATOM 703 CA ASN A 47 88.911 -21.610 43.023 1.00-10.00 C ATOM 704 C ASN A 47 88.986 -22.659 41.907 1.00-10.00 C ATOM 705 O ASN A 47 88.128 -22.720 41.044 1.00-10.00 O ATOM 706 CB ASN A 47 87.884 -22.052 44.071 1.00-10.00 C ATOM 707 CG ASN A 47 88.588 -22.834 45.183 1.00-10.00 C ATOM 708 OD1 ASN A 47 88.815 -22.313 46.256 1.00-10.00 O ATOM 709 ND2 ASN A 47 88.946 -24.072 44.973 1.00-10.00 N ATOM 0 H ASN A 47 87.565 -20.276 42.040 1.00-10.00 H new ATOM 0 HA ASN A 47 89.890 -21.510 43.492 1.00-10.00 H new ATOM 0 HB2 ASN A 47 87.378 -21.181 44.489 1.00-10.00 H new ATOM 0 HB3 ASN A 47 87.118 -22.672 43.605 1.00-10.00 H new ATOM 0 HD21 ASN A 47 89.415 -24.599 45.709 1.00-10.00 H new ATOM 0 HD22 ASN A 47 88.756 -24.512 44.073 1.00-10.00 H new