USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 169 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.186 X(o=-0.19,f=0) USER MOD Single : A 32 GLN : amide:sc=-0.00102 X(o=-0.001,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.351) USER MOD ----------------------------------------------------------------- ATOM 280 N ALA A 19 22.167 -3.313 8.575 1.00 0.00 N ATOM 281 CA ALA A 19 22.062 -2.880 9.962 1.00 0.00 C ATOM 282 C ALA A 19 23.361 -3.135 10.718 1.00 0.00 C ATOM 283 O ALA A 19 23.922 -2.229 11.333 1.00 0.00 O ATOM 284 CB ALA A 19 20.902 -3.585 10.649 1.00 0.00 C ATOM 0 HA ALA A 19 21.875 -1.806 9.967 1.00 0.00 H new ATOM 0 HB1 ALA A 19 20.836 -3.252 11.685 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.973 -3.347 10.131 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.065 -4.662 10.624 1.00 0.00 H new ATOM 290 N VAL A 20 23.835 -4.376 10.667 1.00 0.00 N ATOM 291 CA VAL A 20 25.070 -4.752 11.347 1.00 0.00 C ATOM 292 C VAL A 20 26.263 -3.991 10.779 1.00 0.00 C ATOM 293 O VAL A 20 27.197 -3.648 11.505 1.00 0.00 O ATOM 294 CB VAL A 20 25.337 -6.264 11.231 1.00 0.00 C ATOM 295 CG1 VAL A 20 24.227 -7.056 11.906 1.00 0.00 C ATOM 296 CG2 VAL A 20 25.480 -6.669 9.771 1.00 0.00 C ATOM 0 H VAL A 20 23.383 -5.138 10.162 1.00 0.00 H new ATOM 0 HA VAL A 20 24.944 -4.493 12.398 1.00 0.00 H new ATOM 0 HB VAL A 20 26.274 -6.490 11.741 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.433 -8.122 11.814 1.00 0.00 H new ATOM 0 HG12 VAL A 20 24.177 -6.786 12.961 1.00 0.00 H new ATOM 0 HG13 VAL A 20 23.275 -6.828 11.428 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.668 -7.741 9.707 1.00 0.00 H new ATOM 0 HG22 VAL A 20 24.561 -6.430 9.235 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.313 -6.127 9.323 1.00 0.00 H new ATOM 306 N LYS A 21 26.225 -3.729 9.477 1.00 0.00 N ATOM 307 CA LYS A 21 27.302 -3.006 8.811 1.00 0.00 C ATOM 308 C LYS A 21 27.273 -1.526 9.178 1.00 0.00 C ATOM 309 O LYS A 21 28.318 -0.900 9.347 1.00 0.00 O ATOM 310 CB LYS A 21 27.189 -3.168 7.293 1.00 0.00 C ATOM 311 CG LYS A 21 28.403 -2.660 6.535 1.00 0.00 C ATOM 312 CD LYS A 21 28.134 -2.577 5.042 1.00 0.00 C ATOM 313 CE LYS A 21 27.248 -1.388 4.701 1.00 0.00 C ATOM 314 NZ LYS A 21 28.022 -0.117 4.649 1.00 0.00 N ATOM 0 H LYS A 21 25.460 -4.007 8.862 1.00 0.00 H new ATOM 0 HA LYS A 21 28.250 -3.426 9.147 1.00 0.00 H new ATOM 0 HB2 LYS A 21 27.040 -4.222 7.059 1.00 0.00 H new ATOM 0 HB3 LYS A 21 26.304 -2.635 6.944 1.00 0.00 H new ATOM 0 HG2 LYS A 21 28.682 -1.675 6.911 1.00 0.00 H new ATOM 0 HG3 LYS A 21 29.250 -3.322 6.717 1.00 0.00 H new ATOM 0 HD2 LYS A 21 29.079 -2.494 4.505 1.00 0.00 H new ATOM 0 HD3 LYS A 21 27.656 -3.497 4.706 1.00 0.00 H new ATOM 0 HE2 LYS A 21 26.765 -1.559 3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 21 26.455 -1.301 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 27.383 0.669 4.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 28.462 0.060 5.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 28.762 -0.191 3.922 1.00 0.00 H new ATOM 328 N GLU A 22 26.070 -0.975 9.302 1.00 0.00 N ATOM 329 CA GLU A 22 25.907 0.432 9.650 1.00 0.00 C ATOM 330 C GLU A 22 26.262 0.674 11.114 1.00 0.00 C ATOM 331 O GLU A 22 27.071 1.547 11.432 1.00 0.00 O ATOM 332 CB GLU A 22 24.470 0.884 9.381 1.00 0.00 C ATOM 333 CG GLU A 22 24.246 1.388 7.965 1.00 0.00 C ATOM 334 CD GLU A 22 24.688 2.826 7.781 1.00 0.00 C ATOM 335 OE1 GLU A 22 24.238 3.690 8.563 1.00 0.00 O ATOM 336 OE2 GLU A 22 25.484 3.089 6.856 1.00 0.00 O ATOM 0 H GLU A 22 25.195 -1.481 9.167 1.00 0.00 H new ATOM 0 HA GLU A 22 26.586 1.015 9.028 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.794 0.051 9.572 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.209 1.674 10.085 1.00 0.00 H new ATOM 0 HG2 GLU A 22 24.790 0.752 7.267 1.00 0.00 H new ATOM 0 HG3 GLU A 22 23.188 1.302 7.716 1.00 0.00 H new ATOM 343 N ILE A 23 25.651 -0.104 12.002 1.00 0.00 N ATOM 344 CA ILE A 23 25.903 0.025 13.432 1.00 0.00 C ATOM 345 C ILE A 23 27.374 -0.211 13.754 1.00 0.00 C ATOM 346 O ILE A 23 27.923 0.395 14.673 1.00 0.00 O ATOM 347 CB ILE A 23 25.045 -0.961 14.246 1.00 0.00 C ATOM 348 CG1 ILE A 23 25.393 -2.403 13.870 1.00 0.00 C ATOM 349 CG2 ILE A 23 23.566 -0.691 14.017 1.00 0.00 C ATOM 350 CD1 ILE A 23 26.439 -3.026 14.768 1.00 0.00 C ATOM 0 H ILE A 23 24.978 -0.830 11.756 1.00 0.00 H new ATOM 0 HA ILE A 23 25.632 1.044 13.710 1.00 0.00 H new ATOM 0 HB ILE A 23 25.260 -0.819 15.305 1.00 0.00 H new ATOM 0 HG12 ILE A 23 24.487 -3.008 13.907 1.00 0.00 H new ATOM 0 HG13 ILE A 23 25.750 -2.425 12.840 1.00 0.00 H new ATOM 0 HG21 ILE A 23 22.973 -1.396 14.599 1.00 0.00 H new ATOM 0 HG22 ILE A 23 23.329 0.326 14.329 1.00 0.00 H new ATOM 0 HG23 ILE A 23 23.334 -0.809 12.959 1.00 0.00 H new ATOM 0 HD11 ILE A 23 26.636 -4.048 14.443 1.00 0.00 H new ATOM 0 HD12 ILE A 23 27.359 -2.444 14.713 1.00 0.00 H new ATOM 0 HD13 ILE A 23 26.077 -3.036 15.796 1.00 0.00 H new ATOM 362 N GLU A 24 28.007 -1.096 12.990 1.00 0.00 N ATOM 363 CA GLU A 24 29.416 -1.412 13.195 1.00 0.00 C ATOM 364 C GLU A 24 30.294 -0.200 12.897 1.00 0.00 C ATOM 365 O GLU A 24 31.247 0.081 13.622 1.00 0.00 O ATOM 366 CB GLU A 24 29.832 -2.588 12.309 1.00 0.00 C ATOM 367 CG GLU A 24 31.313 -2.917 12.390 1.00 0.00 C ATOM 368 CD GLU A 24 31.606 -4.370 12.069 1.00 0.00 C ATOM 369 OE1 GLU A 24 31.210 -5.246 12.865 1.00 0.00 O ATOM 370 OE2 GLU A 24 32.232 -4.630 11.020 1.00 0.00 O ATOM 0 H GLU A 24 27.567 -1.606 12.224 1.00 0.00 H new ATOM 0 HA GLU A 24 29.552 -1.689 14.240 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.257 -3.469 12.595 1.00 0.00 H new ATOM 0 HB3 GLU A 24 29.575 -2.361 11.274 1.00 0.00 H new ATOM 0 HG2 GLU A 24 31.862 -2.278 11.698 1.00 0.00 H new ATOM 0 HG3 GLU A 24 31.678 -2.689 13.392 1.00 0.00 H new ATOM 377 N GLU A 25 29.965 0.512 11.824 1.00 0.00 N ATOM 378 CA GLU A 25 30.725 1.693 11.429 1.00 0.00 C ATOM 379 C GLU A 25 30.826 2.686 12.583 1.00 0.00 C ATOM 380 O GLU A 25 31.784 3.453 12.673 1.00 0.00 O ATOM 381 CB GLU A 25 30.072 2.365 10.219 1.00 0.00 C ATOM 382 CG GLU A 25 31.002 3.305 9.470 1.00 0.00 C ATOM 383 CD GLU A 25 30.287 4.096 8.392 1.00 0.00 C ATOM 384 OE1 GLU A 25 29.139 3.737 8.056 1.00 0.00 O ATOM 385 OE2 GLU A 25 30.875 5.074 7.885 1.00 0.00 O ATOM 0 H GLU A 25 29.178 0.292 11.213 1.00 0.00 H new ATOM 0 HA GLU A 25 31.731 1.373 11.159 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.718 1.595 9.533 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.197 2.922 10.552 1.00 0.00 H new ATOM 0 HG2 GLU A 25 31.462 3.995 10.177 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.809 2.728 9.018 1.00 0.00 H new ATOM 392 N ALA A 26 29.831 2.664 13.464 1.00 0.00 N ATOM 393 CA ALA A 26 29.809 3.560 14.613 1.00 0.00 C ATOM 394 C ALA A 26 30.983 3.286 15.546 1.00 0.00 C ATOM 395 O ALA A 26 31.666 4.210 15.990 1.00 0.00 O ATOM 396 CB ALA A 26 28.492 3.423 15.364 1.00 0.00 C ATOM 0 H ALA A 26 29.030 2.035 13.404 1.00 0.00 H new ATOM 0 HA ALA A 26 29.901 4.582 14.247 1.00 0.00 H new ATOM 0 HB1 ALA A 26 28.489 4.098 16.220 1.00 0.00 H new ATOM 0 HB2 ALA A 26 27.666 3.676 14.699 1.00 0.00 H new ATOM 0 HB3 ALA A 26 28.376 2.396 15.711 1.00 0.00 H new ATOM 402 N LYS A 27 31.213 2.011 15.842 1.00 0.00 N ATOM 403 CA LYS A 27 32.306 1.615 16.722 1.00 0.00 C ATOM 404 C LYS A 27 33.657 1.900 16.074 1.00 0.00 C ATOM 405 O LYS A 27 34.657 2.099 16.764 1.00 0.00 O ATOM 406 CB LYS A 27 32.197 0.127 17.065 1.00 0.00 C ATOM 407 CG LYS A 27 30.885 -0.248 17.732 1.00 0.00 C ATOM 408 CD LYS A 27 30.632 -1.745 17.660 1.00 0.00 C ATOM 409 CE LYS A 27 29.762 -2.219 18.814 1.00 0.00 C ATOM 410 NZ LYS A 27 29.356 -3.643 18.654 1.00 0.00 N ATOM 0 H LYS A 27 30.657 1.234 15.485 1.00 0.00 H new ATOM 0 HA LYS A 27 32.232 2.200 17.639 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.311 -0.457 16.152 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.021 -0.147 17.724 1.00 0.00 H new ATOM 0 HG2 LYS A 27 30.902 0.070 18.775 1.00 0.00 H new ATOM 0 HG3 LYS A 27 30.065 0.284 17.250 1.00 0.00 H new ATOM 0 HD2 LYS A 27 30.148 -1.988 16.714 1.00 0.00 H new ATOM 0 HD3 LYS A 27 31.583 -2.277 17.677 1.00 0.00 H new ATOM 0 HE2 LYS A 27 30.305 -2.099 19.751 1.00 0.00 H new ATOM 0 HE3 LYS A 27 28.872 -1.593 18.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.764 -3.928 19.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.816 -3.753 17.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 30.204 -4.244 18.617 1.00 0.00 H new ATOM 424 N ASN A 28 33.679 1.920 14.746 1.00 0.00 N ATOM 425 CA ASN A 28 34.908 2.182 14.005 1.00 0.00 C ATOM 426 C ASN A 28 35.403 3.603 14.258 1.00 0.00 C ATOM 427 O ASN A 28 36.597 3.884 14.154 1.00 0.00 O ATOM 428 CB ASN A 28 34.682 1.967 12.508 1.00 0.00 C ATOM 429 CG ASN A 28 35.034 0.560 12.066 1.00 0.00 C ATOM 430 OD1 ASN A 28 35.694 0.364 11.045 1.00 0.00 O ATOM 431 ND2 ASN A 28 34.593 -0.429 12.835 1.00 0.00 N ATOM 0 H ASN A 28 32.860 1.758 14.160 1.00 0.00 H new ATOM 0 HA ASN A 28 35.669 1.484 14.354 1.00 0.00 H new ATOM 0 HB2 ASN A 28 33.638 2.170 12.268 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.283 2.682 11.946 1.00 0.00 H new ATOM 0 HD21 ASN A 28 34.798 -1.397 12.588 1.00 0.00 H new ATOM 0 HD22 ASN A 28 34.049 -0.220 13.672 1.00 0.00 H new ATOM 438 N ARG A 29 34.476 4.496 14.590 1.00 0.00 N ATOM 439 CA ARG A 29 34.817 5.888 14.856 1.00 0.00 C ATOM 440 C ARG A 29 35.908 5.987 15.918 1.00 0.00 C ATOM 441 O ARG A 29 36.711 6.919 15.912 1.00 0.00 O ATOM 442 CB ARG A 29 33.577 6.661 15.310 1.00 0.00 C ATOM 443 CG ARG A 29 32.420 6.587 14.327 1.00 0.00 C ATOM 444 CD ARG A 29 31.165 7.231 14.895 1.00 0.00 C ATOM 445 NE ARG A 29 30.249 7.667 13.844 1.00 0.00 N ATOM 446 CZ ARG A 29 30.389 8.805 13.174 1.00 0.00 C ATOM 447 NH1 ARG A 29 31.401 9.618 13.445 1.00 0.00 N ATOM 448 NH2 ARG A 29 29.514 9.133 12.232 1.00 0.00 N ATOM 0 H ARG A 29 33.483 4.280 14.681 1.00 0.00 H new ATOM 0 HA ARG A 29 35.193 6.327 13.932 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.249 6.272 16.274 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.846 7.706 15.463 1.00 0.00 H new ATOM 0 HG2 ARG A 29 32.698 7.085 13.398 1.00 0.00 H new ATOM 0 HG3 ARG A 29 32.216 5.545 14.081 1.00 0.00 H new ATOM 0 HD2 ARG A 29 30.657 6.521 15.547 1.00 0.00 H new ATOM 0 HD3 ARG A 29 31.443 8.086 15.511 1.00 0.00 H new ATOM 0 HE ARG A 29 29.459 7.065 13.612 1.00 0.00 H new ATOM 0 HH11 ARG A 29 32.075 9.370 14.170 1.00 0.00 H new ATOM 0 HH12 ARG A 29 31.506 10.491 12.929 1.00 0.00 H new ATOM 0 HH21 ARG A 29 28.733 8.511 12.022 1.00 0.00 H new ATOM 0 HH22 ARG A 29 29.622 10.007 11.718 1.00 0.00 H new ATOM 462 N ALA A 30 35.929 5.020 16.830 1.00 0.00 N ATOM 463 CA ALA A 30 36.921 4.997 17.897 1.00 0.00 C ATOM 464 C ALA A 30 38.293 4.599 17.362 1.00 0.00 C ATOM 465 O ALA A 30 39.321 5.025 17.888 1.00 0.00 O ATOM 466 CB ALA A 30 36.487 4.045 19.002 1.00 0.00 C ATOM 0 H ALA A 30 35.270 4.242 16.851 1.00 0.00 H new ATOM 0 HA ALA A 30 36.998 6.003 18.309 1.00 0.00 H new ATOM 0 HB1 ALA A 30 37.238 4.038 19.792 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.532 4.374 19.412 1.00 0.00 H new ATOM 0 HB3 ALA A 30 36.380 3.040 18.595 1.00 0.00 H new ATOM 472 N GLU A 31 38.300 3.780 16.315 1.00 0.00 N ATOM 473 CA GLU A 31 39.547 3.323 15.712 1.00 0.00 C ATOM 474 C GLU A 31 40.227 4.455 14.947 1.00 0.00 C ATOM 475 O GLU A 31 41.446 4.458 14.777 1.00 0.00 O ATOM 476 CB GLU A 31 39.283 2.144 14.773 1.00 0.00 C ATOM 477 CG GLU A 31 38.947 0.852 15.498 1.00 0.00 C ATOM 478 CD GLU A 31 39.333 -0.380 14.704 1.00 0.00 C ATOM 479 OE1 GLU A 31 40.544 -0.668 14.605 1.00 0.00 O ATOM 480 OE2 GLU A 31 38.423 -1.057 14.180 1.00 0.00 O ATOM 0 H GLU A 31 37.457 3.420 15.867 1.00 0.00 H new ATOM 0 HA GLU A 31 40.211 2.998 16.513 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.461 2.400 14.104 1.00 0.00 H new ATOM 0 HB3 GLU A 31 40.163 1.983 14.150 1.00 0.00 H new ATOM 0 HG2 GLU A 31 39.460 0.835 16.460 1.00 0.00 H new ATOM 0 HG3 GLU A 31 37.878 0.825 15.707 1.00 0.00 H new ATOM 487 N GLN A 32 39.429 5.414 14.487 1.00 0.00 N ATOM 488 CA GLN A 32 39.954 6.550 13.739 1.00 0.00 C ATOM 489 C GLN A 32 40.990 7.310 14.559 1.00 0.00 C ATOM 490 O GLN A 32 41.871 7.970 14.007 1.00 0.00 O ATOM 491 CB GLN A 32 38.817 7.490 13.335 1.00 0.00 C ATOM 492 CG GLN A 32 37.746 6.821 12.487 1.00 0.00 C ATOM 493 CD GLN A 32 36.751 7.811 11.915 1.00 0.00 C ATOM 494 OE1 GLN A 32 36.547 7.873 10.703 1.00 0.00 O ATOM 495 NE2 GLN A 32 36.126 8.593 12.787 1.00 0.00 N ATOM 0 H GLN A 32 38.418 5.427 14.619 1.00 0.00 H new ATOM 0 HA GLN A 32 40.438 6.168 12.840 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.355 7.896 14.235 1.00 0.00 H new ATOM 0 HB3 GLN A 32 39.232 8.333 12.782 1.00 0.00 H new ATOM 0 HG2 GLN A 32 38.222 6.277 11.671 1.00 0.00 H new ATOM 0 HG3 GLN A 32 37.215 6.087 13.093 1.00 0.00 H new ATOM 0 HE21 GLN A 32 36.326 8.507 13.784 1.00 0.00 H new ATOM 0 HE22 GLN A 32 35.446 9.279 12.460 1.00 0.00 H new ATOM 504 N ILE A 33 40.879 7.214 15.880 1.00 0.00 N ATOM 505 CA ILE A 33 41.808 7.892 16.776 1.00 0.00 C ATOM 506 C ILE A 33 43.031 7.026 17.058 1.00 0.00 C ATOM 507 O ILE A 33 44.169 7.478 16.931 1.00 0.00 O ATOM 508 CB ILE A 33 41.134 8.260 18.111 1.00 0.00 C ATOM 509 CG1 ILE A 33 39.907 9.139 17.862 1.00 0.00 C ATOM 510 CG2 ILE A 33 42.123 8.968 19.025 1.00 0.00 C ATOM 511 CD1 ILE A 33 38.637 8.351 17.628 1.00 0.00 C ATOM 0 H ILE A 33 40.155 6.673 16.353 1.00 0.00 H new ATOM 0 HA ILE A 33 42.122 8.806 16.273 1.00 0.00 H new ATOM 0 HB ILE A 33 40.807 7.343 18.602 1.00 0.00 H new ATOM 0 HG12 ILE A 33 39.763 9.799 18.718 1.00 0.00 H new ATOM 0 HG13 ILE A 33 40.095 9.775 16.997 1.00 0.00 H new ATOM 0 HG21 ILE A 33 41.632 9.222 19.965 1.00 0.00 H new ATOM 0 HG22 ILE A 33 42.970 8.311 19.224 1.00 0.00 H new ATOM 0 HG23 ILE A 33 42.476 9.879 18.542 1.00 0.00 H new ATOM 0 HD11 ILE A 33 37.808 9.038 17.459 1.00 0.00 H new ATOM 0 HD12 ILE A 33 38.762 7.711 16.755 1.00 0.00 H new ATOM 0 HD13 ILE A 33 38.425 7.735 18.502 1.00 0.00 H new ATOM 523 N LYS A 34 42.789 5.777 17.440 1.00 0.00 N ATOM 524 CA LYS A 34 43.869 4.844 17.738 1.00 0.00 C ATOM 525 C LYS A 34 44.723 4.587 16.500 1.00 0.00 C ATOM 526 O LYS A 34 45.900 4.243 16.607 1.00 0.00 O ATOM 527 CB LYS A 34 43.301 3.523 18.262 1.00 0.00 C ATOM 528 CG LYS A 34 42.225 3.701 19.319 1.00 0.00 C ATOM 529 CD LYS A 34 41.871 2.380 19.982 1.00 0.00 C ATOM 530 CE LYS A 34 40.903 1.572 19.131 1.00 0.00 C ATOM 531 NZ LYS A 34 39.512 2.093 19.228 1.00 0.00 N ATOM 0 H LYS A 34 41.853 5.387 17.551 1.00 0.00 H new ATOM 0 HA LYS A 34 44.499 5.291 18.507 1.00 0.00 H new ATOM 0 HB2 LYS A 34 42.888 2.958 17.427 1.00 0.00 H new ATOM 0 HB3 LYS A 34 44.113 2.928 18.679 1.00 0.00 H new ATOM 0 HG2 LYS A 34 42.569 4.408 20.074 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.333 4.131 18.863 1.00 0.00 H new ATOM 0 HD2 LYS A 34 42.779 1.801 20.151 1.00 0.00 H new ATOM 0 HD3 LYS A 34 41.427 2.569 20.959 1.00 0.00 H new ATOM 0 HE2 LYS A 34 41.228 1.595 18.091 1.00 0.00 H new ATOM 0 HE3 LYS A 34 40.923 0.529 19.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 39.041 2.000 18.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 38.986 1.549 19.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 39.535 3.095 19.505 1.00 0.00 H new ATOM 545 N ALA A 35 44.123 4.759 15.327 1.00 0.00 N ATOM 546 CA ALA A 35 44.829 4.549 14.070 1.00 0.00 C ATOM 547 C ALA A 35 46.104 5.384 14.010 1.00 0.00 C ATOM 548 O ALA A 35 47.096 4.976 13.406 1.00 0.00 O ATOM 549 CB ALA A 35 43.923 4.881 12.893 1.00 0.00 C ATOM 0 H ALA A 35 43.149 5.043 15.221 1.00 0.00 H new ATOM 0 HA ALA A 35 45.111 3.498 14.012 1.00 0.00 H new ATOM 0 HB1 ALA A 35 44.464 4.719 11.961 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.043 4.238 12.918 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.612 5.924 12.956 1.00 0.00 H new ATOM 555 N GLU A 36 46.070 6.554 14.640 1.00 0.00 N ATOM 556 CA GLU A 36 47.223 7.446 14.657 1.00 0.00 C ATOM 557 C GLU A 36 48.231 7.013 15.718 1.00 0.00 C ATOM 558 O GLU A 36 49.441 7.077 15.503 1.00 0.00 O ATOM 559 CB GLU A 36 46.778 8.886 14.918 1.00 0.00 C ATOM 560 CG GLU A 36 45.762 9.401 13.912 1.00 0.00 C ATOM 561 CD GLU A 36 46.387 9.738 12.572 1.00 0.00 C ATOM 562 OE1 GLU A 36 47.238 10.650 12.526 1.00 0.00 O ATOM 563 OE2 GLU A 36 46.024 9.087 11.569 1.00 0.00 O ATOM 0 H GLU A 36 45.257 6.906 15.145 1.00 0.00 H new ATOM 0 HA GLU A 36 47.705 7.394 13.681 1.00 0.00 H new ATOM 0 HB2 GLU A 36 46.350 8.949 15.919 1.00 0.00 H new ATOM 0 HB3 GLU A 36 47.653 9.536 14.903 1.00 0.00 H new ATOM 0 HG2 GLU A 36 44.986 8.649 13.768 1.00 0.00 H new ATOM 0 HG3 GLU A 36 45.275 10.289 14.315 1.00 0.00 H new ATOM 570 N ALA A 37 47.722 6.573 16.864 1.00 0.00 N ATOM 571 CA ALA A 37 48.576 6.129 17.958 1.00 0.00 C ATOM 572 C ALA A 37 49.593 5.099 17.478 1.00 0.00 C ATOM 573 O ALA A 37 50.730 5.069 17.950 1.00 0.00 O ATOM 574 CB ALA A 37 47.732 5.553 19.086 1.00 0.00 C ATOM 0 H ALA A 37 46.722 6.515 17.059 1.00 0.00 H new ATOM 0 HA ALA A 37 49.123 6.994 18.333 1.00 0.00 H new ATOM 0 HB1 ALA A 37 48.383 5.225 19.897 1.00 0.00 H new ATOM 0 HB2 ALA A 37 47.049 6.317 19.456 1.00 0.00 H new ATOM 0 HB3 ALA A 37 47.159 4.703 18.714 1.00 0.00 H new ATOM 580 N ILE A 38 49.177 4.258 16.538 1.00 0.00 N ATOM 581 CA ILE A 38 50.053 3.227 15.994 1.00 0.00 C ATOM 582 C ILE A 38 51.215 3.844 15.222 1.00 0.00 C ATOM 583 O ILE A 38 52.362 3.793 15.664 1.00 0.00 O ATOM 584 CB ILE A 38 49.285 2.269 15.064 1.00 0.00 C ATOM 585 CG1 ILE A 38 48.084 1.666 15.795 1.00 0.00 C ATOM 586 CG2 ILE A 38 50.208 1.172 14.555 1.00 0.00 C ATOM 587 CD1 ILE A 38 46.780 1.822 15.046 1.00 0.00 C ATOM 0 H ILE A 38 48.239 4.270 16.137 1.00 0.00 H new ATOM 0 HA ILE A 38 50.442 2.663 16.842 1.00 0.00 H new ATOM 0 HB ILE A 38 48.918 2.835 14.208 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.269 0.606 15.968 1.00 0.00 H new ATOM 0 HG13 ILE A 38 47.990 2.137 16.773 1.00 0.00 H new ATOM 0 HG21 ILE A 38 49.651 0.503 13.899 1.00 0.00 H new ATOM 0 HG22 ILE A 38 51.033 1.619 14.001 1.00 0.00 H new ATOM 0 HG23 ILE A 38 50.602 0.607 15.400 1.00 0.00 H new ATOM 0 HD11 ILE A 38 45.973 1.371 15.623 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.571 2.881 14.896 1.00 0.00 H new ATOM 0 HD13 ILE A 38 46.855 1.326 14.078 1.00 0.00 H new ATOM 599 N GLU A 39 50.908 4.429 14.069 1.00 0.00 N ATOM 600 CA GLU A 39 51.927 5.057 13.236 1.00 0.00 C ATOM 601 C GLU A 39 52.761 6.044 14.049 1.00 0.00 C ATOM 602 O GLU A 39 53.933 6.272 13.754 1.00 0.00 O ATOM 603 CB GLU A 39 51.278 5.776 12.051 1.00 0.00 C ATOM 604 CG GLU A 39 50.714 4.832 11.002 1.00 0.00 C ATOM 605 CD GLU A 39 50.306 5.551 9.731 1.00 0.00 C ATOM 606 OE1 GLU A 39 50.102 6.782 9.785 1.00 0.00 O ATOM 607 OE2 GLU A 39 50.189 4.883 8.682 1.00 0.00 O ATOM 0 H GLU A 39 49.962 4.481 13.690 1.00 0.00 H new ATOM 0 HA GLU A 39 52.585 4.274 12.860 1.00 0.00 H new ATOM 0 HB2 GLU A 39 50.477 6.417 12.420 1.00 0.00 H new ATOM 0 HB3 GLU A 39 52.016 6.427 11.583 1.00 0.00 H new ATOM 0 HG2 GLU A 39 51.459 4.073 10.763 1.00 0.00 H new ATOM 0 HG3 GLU A 39 49.850 4.311 11.414 1.00 0.00 H new