USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 373 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 28 TYR OH : rot 165:sc= 0 USER MOD Single : A 31 THR OG1 : rot 84:sc= 1.17 USER MOD Single : A 35 GLN : amide:sc= -0.209 K(o=-0.21,f=-1.8!) USER MOD Single : A 37 MET CE :methyl -119:sc= -6.03! (180deg=-10.5!) USER MOD Single : A 38 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0587) USER MOD Single : A 39 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.5) USER MOD Single : A 46 LYS NZ :NH3+ -170:sc= -0.0364 (180deg=-0.216) USER MOD Single : A 50 ASN : amide:sc= -0.0331 X(o=-0.033,f=-0.15) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= -0.579 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.545 -4.117 6.166 1.00 0.00 N ATOM 251 CA ARG A 19 -11.584 -5.357 5.401 1.00 0.00 C ATOM 252 C ARG A 19 -10.598 -5.310 4.237 1.00 0.00 C ATOM 253 O ARG A 19 -9.797 -6.226 4.052 1.00 0.00 O ATOM 254 CB ARG A 19 -12.998 -5.612 4.874 1.00 0.00 C ATOM 255 CG ARG A 19 -14.024 -5.843 5.972 1.00 0.00 C ATOM 256 CD ARG A 19 -13.821 -7.190 6.648 1.00 0.00 C ATOM 257 NE ARG A 19 -14.678 -7.348 7.820 1.00 0.00 N ATOM 258 CZ ARG A 19 -14.630 -8.400 8.630 1.00 0.00 C ATOM 259 NH1 ARG A 19 -13.770 -9.382 8.396 1.00 0.00 N ATOM 260 NH2 ARG A 19 -15.442 -8.471 9.677 1.00 0.00 N ATOM 0 HA ARG A 19 -11.298 -6.173 6.065 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.311 -4.761 4.269 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.980 -6.481 4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.951 -5.048 6.714 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -15.028 -5.794 5.550 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -14.030 -7.988 5.936 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.777 -7.293 6.945 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.351 -6.610 8.028 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.143 -9.331 7.593 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.735 -10.189 9.019 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.104 -7.717 9.861 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.404 -9.279 10.298 1.00 0.00 H new ATOM 274 N ARG A 20 -10.663 -4.236 3.457 1.00 0.00 N ATOM 275 CA ARG A 20 -9.777 -4.070 2.311 1.00 0.00 C ATOM 276 C ARG A 20 -8.317 -4.239 2.723 1.00 0.00 C ATOM 277 O ARG A 20 -7.486 -4.685 1.931 1.00 0.00 O ATOM 278 CB ARG A 20 -9.983 -2.694 1.675 1.00 0.00 C ATOM 279 CG ARG A 20 -11.414 -2.435 1.233 1.00 0.00 C ATOM 280 CD ARG A 20 -11.559 -1.063 0.594 1.00 0.00 C ATOM 281 NE ARG A 20 -11.240 -1.086 -0.831 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.373 -0.034 -1.631 1.00 0.00 C ATOM 283 NH1 ARG A 20 -11.815 1.119 -1.148 1.00 0.00 N ATOM 284 NH2 ARG A 20 -11.062 -0.134 -2.917 1.00 0.00 N ATOM 0 H ARG A 20 -11.320 -3.468 3.598 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.022 -4.841 1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.688 -1.925 2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.323 -2.599 0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.721 -3.203 0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.081 -2.510 2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.579 -0.705 0.731 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.902 -0.356 1.101 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.896 -1.958 -1.234 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.054 1.200 -0.160 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.916 1.925 -1.765 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.721 -1.019 -3.292 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.164 0.674 -3.531 1.00 0.00 H new ATOM 298 N ILE A 21 -8.013 -3.879 3.965 1.00 0.00 N ATOM 299 CA ILE A 21 -6.655 -3.992 4.482 1.00 0.00 C ATOM 300 C ILE A 21 -6.328 -5.432 4.860 1.00 0.00 C ATOM 301 O ILE A 21 -5.228 -5.917 4.601 1.00 0.00 O ATOM 302 CB ILE A 21 -6.444 -3.089 5.712 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.741 -1.630 5.358 1.00 0.00 C ATOM 304 CG2 ILE A 21 -5.024 -3.234 6.238 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.633 -0.688 6.537 1.00 0.00 C ATOM 0 H ILE A 21 -8.689 -3.507 4.632 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.986 -3.668 3.685 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.134 -3.400 6.496 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.050 -1.306 4.580 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.746 -1.563 4.941 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.890 -2.590 7.107 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.846 -4.271 6.524 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.317 -2.946 5.460 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.856 0.328 6.212 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.343 -0.987 7.308 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.621 -0.726 6.941 1.00 0.00 H new ATOM 317 N GLU A 22 -7.293 -6.110 5.474 1.00 0.00 N ATOM 318 CA GLU A 22 -7.107 -7.497 5.887 1.00 0.00 C ATOM 319 C GLU A 22 -6.770 -8.381 4.690 1.00 0.00 C ATOM 320 O GLU A 22 -5.700 -8.985 4.632 1.00 0.00 O ATOM 321 CB GLU A 22 -8.367 -8.018 6.581 1.00 0.00 C ATOM 322 CG GLU A 22 -8.485 -7.585 8.033 1.00 0.00 C ATOM 323 CD GLU A 22 -7.494 -8.293 8.936 1.00 0.00 C ATOM 324 OE1 GLU A 22 -7.490 -9.542 8.947 1.00 0.00 O ATOM 325 OE2 GLU A 22 -6.723 -7.600 9.631 1.00 0.00 O ATOM 0 H GLU A 22 -8.210 -5.722 5.696 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.273 -7.532 6.588 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.243 -7.670 6.034 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.374 -9.107 6.534 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.328 -6.509 8.101 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.497 -7.782 8.386 1.00 0.00 H new ATOM 332 N VAL A 23 -7.693 -8.451 3.735 1.00 0.00 N ATOM 333 CA VAL A 23 -7.495 -9.260 2.539 1.00 0.00 C ATOM 334 C VAL A 23 -6.163 -8.936 1.871 1.00 0.00 C ATOM 335 O VAL A 23 -5.373 -9.831 1.573 1.00 0.00 O ATOM 336 CB VAL A 23 -8.632 -9.046 1.522 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.460 -9.970 0.326 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.985 -9.263 2.183 1.00 0.00 C ATOM 0 H VAL A 23 -8.585 -7.957 3.767 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.494 -10.302 2.858 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.588 -8.017 1.165 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.272 -9.804 -0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.507 -9.762 -0.161 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.477 -11.007 0.662 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.777 -9.108 1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.042 -10.281 2.569 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.106 -8.556 3.004 1.00 0.00 H new ATOM 348 N ALA A 24 -5.921 -7.651 1.638 1.00 0.00 N ATOM 349 CA ALA A 24 -4.684 -7.208 1.008 1.00 0.00 C ATOM 350 C ALA A 24 -3.467 -7.779 1.727 1.00 0.00 C ATOM 351 O ALA A 24 -2.576 -8.355 1.100 1.00 0.00 O ATOM 352 CB ALA A 24 -4.619 -5.688 0.982 1.00 0.00 C ATOM 0 H ALA A 24 -6.566 -6.898 1.876 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.675 -7.578 -0.017 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.690 -5.372 0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.465 -5.297 0.417 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.656 -5.305 2.002 1.00 0.00 H new ATOM 358 N LEU A 25 -3.433 -7.616 3.044 1.00 0.00 N ATOM 359 CA LEU A 25 -2.324 -8.115 3.849 1.00 0.00 C ATOM 360 C LEU A 25 -2.126 -9.612 3.636 1.00 0.00 C ATOM 361 O LEU A 25 -1.017 -10.068 3.354 1.00 0.00 O ATOM 362 CB LEU A 25 -2.574 -7.829 5.331 1.00 0.00 C ATOM 363 CG LEU A 25 -2.127 -6.455 5.834 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.487 -6.281 7.301 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.631 -6.271 5.624 1.00 0.00 C ATOM 0 H LEU A 25 -4.161 -7.142 3.578 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.418 -7.598 3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.641 -7.936 5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.064 -8.592 5.919 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.651 -5.691 5.260 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.161 -5.298 7.641 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.567 -6.368 7.424 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.991 -7.052 7.891 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.331 -5.288 5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.089 -7.042 6.172 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.400 -6.351 4.562 1.00 0.00 H new ATOM 377 N ILE A 26 -3.208 -10.372 3.769 1.00 0.00 N ATOM 378 CA ILE A 26 -3.154 -11.817 3.587 1.00 0.00 C ATOM 379 C ILE A 26 -2.502 -12.179 2.257 1.00 0.00 C ATOM 380 O ILE A 26 -1.489 -12.877 2.221 1.00 0.00 O ATOM 381 CB ILE A 26 -4.559 -12.445 3.645 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.228 -12.128 4.984 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.477 -13.949 3.431 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.729 -12.318 4.970 1.00 0.00 C ATOM 0 H ILE A 26 -4.133 -10.011 4.002 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.553 -12.216 4.404 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.165 -12.017 2.847 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.797 -12.765 5.756 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.003 -11.097 5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.478 -14.378 3.475 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.037 -14.154 2.455 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.857 -14.394 4.209 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.136 -12.075 5.952 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.172 -11.661 4.221 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.962 -13.355 4.727 1.00 0.00 H new ATOM 396 N GLU A 27 -3.090 -11.699 1.165 1.00 0.00 N ATOM 397 CA GLU A 27 -2.566 -11.972 -0.167 1.00 0.00 C ATOM 398 C GLU A 27 -1.082 -11.624 -0.249 1.00 0.00 C ATOM 399 O GLU A 27 -0.271 -12.424 -0.718 1.00 0.00 O ATOM 400 CB GLU A 27 -3.345 -11.179 -1.219 1.00 0.00 C ATOM 401 CG GLU A 27 -4.674 -11.813 -1.597 1.00 0.00 C ATOM 402 CD GLU A 27 -4.505 -13.137 -2.316 1.00 0.00 C ATOM 403 OE1 GLU A 27 -3.454 -13.331 -2.961 1.00 0.00 O ATOM 404 OE2 GLU A 27 -5.424 -13.978 -2.234 1.00 0.00 O ATOM 0 H GLU A 27 -3.929 -11.119 1.178 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.684 -13.037 -0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.526 -10.172 -0.843 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.732 -11.079 -2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.268 -11.966 -0.696 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.232 -11.126 -2.234 1.00 0.00 H new ATOM 411 N TYR A 28 -0.735 -10.427 0.208 1.00 0.00 N ATOM 412 CA TYR A 28 0.650 -9.971 0.184 1.00 0.00 C ATOM 413 C TYR A 28 1.562 -10.962 0.902 1.00 0.00 C ATOM 414 O TYR A 28 2.561 -11.418 0.345 1.00 0.00 O ATOM 415 CB TYR A 28 0.766 -8.591 0.834 1.00 0.00 C ATOM 416 CG TYR A 28 2.075 -7.893 0.542 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.603 -7.873 -0.743 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.785 -7.254 1.551 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.799 -7.237 -1.015 1.00 0.00 C ATOM 420 CE2 TYR A 28 3.980 -6.614 1.288 1.00 0.00 C ATOM 421 CZ TYR A 28 4.483 -6.608 0.004 1.00 0.00 C ATOM 422 OH TYR A 28 5.675 -5.973 -0.261 1.00 0.00 O ATOM 0 H TYR A 28 -1.394 -9.754 0.600 1.00 0.00 H new ATOM 0 HA TYR A 28 0.966 -9.903 -0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.056 -7.965 0.487 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.653 -8.696 1.913 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.069 -8.363 -1.544 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.396 -7.258 2.558 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.196 -7.232 -2.019 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.518 -6.121 2.084 1.00 0.00 H new ATOM 0 HH TYR A 28 5.907 -5.387 0.489 1.00 0.00 H new ATOM 432 N ARG A 29 1.209 -11.291 2.140 1.00 0.00 N ATOM 433 CA ARG A 29 1.995 -12.227 2.935 1.00 0.00 C ATOM 434 C ARG A 29 2.249 -13.517 2.161 1.00 0.00 C ATOM 435 O ARG A 29 3.394 -13.941 2.002 1.00 0.00 O ATOM 436 CB ARG A 29 1.277 -12.540 4.249 1.00 0.00 C ATOM 437 CG ARG A 29 2.215 -12.956 5.371 1.00 0.00 C ATOM 438 CD ARG A 29 1.445 -13.387 6.609 1.00 0.00 C ATOM 439 NE ARG A 29 2.276 -14.160 7.529 1.00 0.00 N ATOM 440 CZ ARG A 29 1.784 -14.937 8.487 1.00 0.00 C ATOM 441 NH1 ARG A 29 0.473 -15.046 8.650 1.00 0.00 N ATOM 442 NH2 ARG A 29 2.605 -15.609 9.285 1.00 0.00 N ATOM 0 H ARG A 29 0.384 -10.924 2.614 1.00 0.00 H new ATOM 0 HA ARG A 29 2.955 -11.761 3.156 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.714 -11.661 4.564 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.554 -13.337 4.077 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.849 -13.775 5.032 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.875 -12.125 5.622 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.060 -12.505 7.122 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.583 -13.984 6.310 1.00 0.00 H new ATOM 0 HE ARG A 29 3.289 -14.100 7.430 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.161 -14.532 8.039 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.099 -15.644 9.387 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.614 -15.529 9.163 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.226 -16.206 10.021 1.00 0.00 H new ATOM 456 N GLU A 30 1.174 -14.136 1.684 1.00 0.00 N ATOM 457 CA GLU A 30 1.282 -15.379 0.928 1.00 0.00 C ATOM 458 C GLU A 30 2.259 -15.226 -0.234 1.00 0.00 C ATOM 459 O GLU A 30 3.106 -16.089 -0.467 1.00 0.00 O ATOM 460 CB GLU A 30 -0.091 -15.803 0.402 1.00 0.00 C ATOM 461 CG GLU A 30 -0.938 -16.534 1.430 1.00 0.00 C ATOM 462 CD GLU A 30 -0.587 -18.005 1.535 1.00 0.00 C ATOM 463 OE1 GLU A 30 -0.563 -18.686 0.488 1.00 0.00 O ATOM 464 OE2 GLU A 30 -0.336 -18.476 2.664 1.00 0.00 O ATOM 0 H GLU A 30 0.220 -13.798 1.807 1.00 0.00 H new ATOM 0 HA GLU A 30 1.660 -16.150 1.599 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.630 -14.918 0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.045 -16.446 -0.467 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.807 -16.063 2.404 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.991 -16.433 1.166 1.00 0.00 H new ATOM 471 N THR A 31 2.135 -14.121 -0.963 1.00 0.00 N ATOM 472 CA THR A 31 3.004 -13.854 -2.101 1.00 0.00 C ATOM 473 C THR A 31 4.467 -13.801 -1.676 1.00 0.00 C ATOM 474 O THR A 31 5.335 -14.388 -2.323 1.00 0.00 O ATOM 475 CB THR A 31 2.634 -12.529 -2.793 1.00 0.00 C ATOM 476 OG1 THR A 31 1.211 -12.418 -2.910 1.00 0.00 O ATOM 477 CG2 THR A 31 3.269 -12.442 -4.172 1.00 0.00 C ATOM 0 H THR A 31 1.440 -13.396 -0.785 1.00 0.00 H new ATOM 0 HA THR A 31 2.862 -14.674 -2.805 1.00 0.00 H new ATOM 0 HB THR A 31 3.014 -11.709 -2.184 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.841 -12.059 -2.077 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.993 -11.497 -4.641 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.353 -12.497 -4.077 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.916 -13.269 -4.788 1.00 0.00 H new ATOM 485 N LEU A 32 4.735 -13.094 -0.583 1.00 0.00 N ATOM 486 CA LEU A 32 6.094 -12.964 -0.070 1.00 0.00 C ATOM 487 C LEU A 32 6.659 -14.325 0.325 1.00 0.00 C ATOM 488 O LEU A 32 7.840 -14.601 0.115 1.00 0.00 O ATOM 489 CB LEU A 32 6.118 -12.020 1.134 1.00 0.00 C ATOM 490 CG LEU A 32 5.715 -10.571 0.859 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.923 -9.715 2.099 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.505 -10.012 -0.316 1.00 0.00 C ATOM 0 H LEU A 32 4.029 -12.602 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 32 6.717 -12.548 -0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.453 -12.422 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.124 -12.023 1.553 1.00 0.00 H new ATOM 0 HG LEU A 32 4.656 -10.551 0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.631 -8.687 1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.313 -10.103 2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.974 -9.741 2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.205 -8.980 -0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.570 -10.046 -0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.306 -10.610 -1.206 1.00 0.00 H new ATOM 504 N GLU A 33 5.807 -15.171 0.895 1.00 0.00 N ATOM 505 CA GLU A 33 6.223 -16.503 1.317 1.00 0.00 C ATOM 506 C GLU A 33 6.590 -17.366 0.113 1.00 0.00 C ATOM 507 O GLU A 33 7.603 -18.064 0.123 1.00 0.00 O ATOM 508 CB GLU A 33 5.109 -17.178 2.120 1.00 0.00 C ATOM 509 CG GLU A 33 4.990 -16.665 3.546 1.00 0.00 C ATOM 510 CD GLU A 33 3.695 -17.087 4.212 1.00 0.00 C ATOM 511 OE1 GLU A 33 2.623 -16.892 3.600 1.00 0.00 O ATOM 512 OE2 GLU A 33 3.752 -17.612 5.343 1.00 0.00 O ATOM 0 H GLU A 33 4.826 -14.958 1.075 1.00 0.00 H new ATOM 0 HA GLU A 33 7.105 -16.397 1.949 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.159 -17.025 1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.289 -18.253 2.143 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.832 -17.033 4.132 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.055 -15.577 3.543 1.00 0.00 H new ATOM 519 N GLU A 34 5.758 -17.311 -0.923 1.00 0.00 N ATOM 520 CA GLU A 34 5.995 -18.088 -2.134 1.00 0.00 C ATOM 521 C GLU A 34 7.111 -17.467 -2.969 1.00 0.00 C ATOM 522 O GLU A 34 7.724 -18.137 -3.799 1.00 0.00 O ATOM 523 CB GLU A 34 4.713 -18.184 -2.964 1.00 0.00 C ATOM 524 CG GLU A 34 3.735 -19.230 -2.456 1.00 0.00 C ATOM 525 CD GLU A 34 4.046 -20.620 -2.974 1.00 0.00 C ATOM 526 OE1 GLU A 34 5.049 -20.770 -3.705 1.00 0.00 O ATOM 527 OE2 GLU A 34 3.288 -21.558 -2.651 1.00 0.00 O ATOM 0 H GLU A 34 4.915 -16.737 -0.948 1.00 0.00 H new ATOM 0 HA GLU A 34 6.302 -19.091 -1.838 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.221 -17.211 -2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.975 -18.415 -3.996 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.753 -19.240 -1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.724 -18.953 -2.755 1.00 0.00 H new ATOM 534 N GLN A 35 7.366 -16.182 -2.743 1.00 0.00 N ATOM 535 CA GLN A 35 8.406 -15.470 -3.476 1.00 0.00 C ATOM 536 C GLN A 35 9.781 -16.059 -3.179 1.00 0.00 C ATOM 537 O GLN A 35 10.746 -15.802 -3.898 1.00 0.00 O ATOM 538 CB GLN A 35 8.386 -13.984 -3.117 1.00 0.00 C ATOM 539 CG GLN A 35 7.608 -13.130 -4.106 1.00 0.00 C ATOM 540 CD GLN A 35 8.150 -11.718 -4.210 1.00 0.00 C ATOM 541 OE1 GLN A 35 9.335 -11.477 -3.978 1.00 0.00 O ATOM 542 NE2 GLN A 35 7.284 -10.775 -4.563 1.00 0.00 N ATOM 0 H GLN A 35 6.867 -15.613 -2.059 1.00 0.00 H new ATOM 0 HA GLN A 35 8.206 -15.581 -4.542 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.951 -13.864 -2.125 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.411 -13.618 -3.062 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.639 -13.600 -5.089 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.562 -13.092 -3.803 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.311 -11.019 -4.746 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.592 -9.807 -4.651 1.00 0.00 H new ATOM 551 N GLY A 36 9.864 -16.849 -2.113 1.00 0.00 N ATOM 552 CA GLY A 36 11.125 -17.461 -1.739 1.00 0.00 C ATOM 553 C GLY A 36 11.615 -16.998 -0.381 1.00 0.00 C ATOM 554 O GLY A 36 12.552 -17.568 0.175 1.00 0.00 O ATOM 0 H GLY A 36 9.080 -17.076 -1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.011 -18.545 -1.730 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.877 -17.226 -2.492 1.00 0.00 H new ATOM 558 N MET A 37 10.979 -15.959 0.152 1.00 0.00 N ATOM 559 CA MET A 37 11.357 -15.419 1.453 1.00 0.00 C ATOM 560 C MET A 37 11.007 -16.398 2.570 1.00 0.00 C ATOM 561 O MET A 37 9.834 -16.673 2.824 1.00 0.00 O ATOM 562 CB MET A 37 10.658 -14.080 1.695 1.00 0.00 C ATOM 563 CG MET A 37 10.967 -13.033 0.638 1.00 0.00 C ATOM 564 SD MET A 37 9.743 -11.710 0.591 1.00 0.00 S ATOM 565 CE MET A 37 9.651 -11.273 2.326 1.00 0.00 C ATOM 0 H MET A 37 10.201 -15.475 -0.296 1.00 0.00 H new ATOM 0 HA MET A 37 12.436 -15.263 1.455 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.581 -14.243 1.729 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.954 -13.697 2.672 1.00 0.00 H new ATOM 0 HG2 MET A 37 11.951 -12.606 0.832 1.00 0.00 H new ATOM 0 HG3 MET A 37 11.015 -13.513 -0.340 1.00 0.00 H new ATOM 0 HE1 MET A 37 8.637 -11.438 2.690 1.00 0.00 H new ATOM 0 HE2 MET A 37 10.346 -11.892 2.894 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.915 -10.223 2.451 1.00 0.00 H new ATOM 575 N LYS A 38 12.032 -16.921 3.234 1.00 0.00 N ATOM 576 CA LYS A 38 11.834 -17.869 4.324 1.00 0.00 C ATOM 577 C LYS A 38 12.304 -17.278 5.650 1.00 0.00 C ATOM 578 O LYS A 38 12.560 -18.006 6.608 1.00 0.00 O ATOM 579 CB LYS A 38 12.586 -19.171 4.039 1.00 0.00 C ATOM 580 CG LYS A 38 12.205 -19.816 2.718 1.00 0.00 C ATOM 581 CD LYS A 38 12.484 -21.310 2.727 1.00 0.00 C ATOM 582 CE LYS A 38 11.432 -22.069 3.522 1.00 0.00 C ATOM 583 NZ LYS A 38 10.143 -22.170 2.782 1.00 0.00 N ATOM 0 H LYS A 38 13.009 -16.704 3.036 1.00 0.00 H new ATOM 0 HA LYS A 38 10.768 -18.082 4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.657 -18.970 4.040 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.393 -19.877 4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.147 -19.643 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.762 -19.346 1.908 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.507 -21.683 1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.469 -21.495 3.156 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.800 -23.070 3.749 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.265 -21.567 4.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.504 -22.819 3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.703 -21.230 2.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.321 -22.532 1.823 1.00 0.00 H new ATOM 597 N ASN A 39 12.412 -15.955 5.698 1.00 0.00 N ATOM 598 CA ASN A 39 12.849 -15.266 6.907 1.00 0.00 C ATOM 599 C ASN A 39 11.737 -14.382 7.462 1.00 0.00 C ATOM 600 O ASN A 39 10.934 -13.814 6.721 1.00 0.00 O ATOM 601 CB ASN A 39 14.092 -14.422 6.617 1.00 0.00 C ATOM 602 CG ASN A 39 15.245 -14.753 7.545 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.614 -15.916 7.704 1.00 0.00 O ATOM 604 ND2 ASN A 39 15.820 -13.728 8.163 1.00 0.00 N ATOM 0 H ASN A 39 12.203 -15.338 4.913 1.00 0.00 H new ATOM 0 HA ASN A 39 13.096 -16.019 7.655 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.403 -14.581 5.584 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.842 -13.366 6.715 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.601 -13.889 8.799 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.481 -12.780 8.001 1.00 0.00 H new ATOM 611 N PRO A 40 11.688 -14.260 8.797 1.00 0.00 N ATOM 612 CA PRO A 40 10.680 -13.445 9.481 1.00 0.00 C ATOM 613 C PRO A 40 10.891 -11.952 9.254 1.00 0.00 C ATOM 614 O PRO A 40 9.955 -11.228 8.916 1.00 0.00 O ATOM 615 CB PRO A 40 10.883 -13.796 10.957 1.00 0.00 C ATOM 616 CG PRO A 40 12.302 -14.238 11.050 1.00 0.00 C ATOM 617 CD PRO A 40 12.614 -14.908 9.741 1.00 0.00 C ATOM 0 HA PRO A 40 9.674 -13.648 9.115 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.694 -12.935 11.598 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.201 -14.585 11.274 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.964 -13.390 11.222 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.443 -14.926 11.884 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.654 -14.758 9.451 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.449 -15.984 9.791 1.00 0.00 H new ATOM 625 N GLU A 41 12.126 -11.497 9.443 1.00 0.00 N ATOM 626 CA GLU A 41 12.458 -10.090 9.259 1.00 0.00 C ATOM 627 C GLU A 41 12.035 -9.607 7.874 1.00 0.00 C ATOM 628 O GLU A 41 11.414 -8.554 7.736 1.00 0.00 O ATOM 629 CB GLU A 41 13.959 -9.867 9.452 1.00 0.00 C ATOM 630 CG GLU A 41 14.508 -10.490 10.724 1.00 0.00 C ATOM 631 CD GLU A 41 13.691 -10.129 11.950 1.00 0.00 C ATOM 632 OE1 GLU A 41 12.665 -10.795 12.196 1.00 0.00 O ATOM 633 OE2 GLU A 41 14.080 -9.180 12.663 1.00 0.00 O ATOM 0 H GLU A 41 12.913 -12.083 9.723 1.00 0.00 H new ATOM 0 HA GLU A 41 11.913 -9.515 10.008 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.492 -10.280 8.596 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.160 -8.796 9.466 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.530 -11.574 10.613 1.00 0.00 H new ATOM 0 HG3 GLU A 41 15.538 -10.163 10.869 1.00 0.00 H new ATOM 640 N GLU A 42 12.377 -10.387 6.853 1.00 0.00 N ATOM 641 CA GLU A 42 12.034 -10.038 5.479 1.00 0.00 C ATOM 642 C GLU A 42 10.529 -9.835 5.329 1.00 0.00 C ATOM 643 O GLU A 42 10.066 -8.727 5.057 1.00 0.00 O ATOM 644 CB GLU A 42 12.511 -11.129 4.518 1.00 0.00 C ATOM 645 CG GLU A 42 12.798 -10.622 3.115 1.00 0.00 C ATOM 646 CD GLU A 42 14.125 -9.894 3.019 1.00 0.00 C ATOM 647 OE1 GLU A 42 14.781 -9.715 4.066 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.506 -9.502 1.896 1.00 0.00 O ATOM 0 H GLU A 42 12.890 -11.263 6.951 1.00 0.00 H new ATOM 0 HA GLU A 42 12.536 -9.102 5.233 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.414 -11.587 4.921 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.753 -11.911 4.465 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.798 -11.463 2.422 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.997 -9.952 2.804 1.00 0.00 H new ATOM 655 N ILE A 43 9.772 -10.912 5.507 1.00 0.00 N ATOM 656 CA ILE A 43 8.320 -10.852 5.392 1.00 0.00 C ATOM 657 C ILE A 43 7.743 -9.756 6.281 1.00 0.00 C ATOM 658 O ILE A 43 7.018 -8.880 5.811 1.00 0.00 O ATOM 659 CB ILE A 43 7.670 -12.197 5.766 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.270 -13.329 4.930 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.162 -12.129 5.570 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.649 -14.680 5.208 1.00 0.00 C ATOM 0 H ILE A 43 10.140 -11.837 5.731 1.00 0.00 H new ATOM 0 HA ILE A 43 8.095 -10.627 4.350 1.00 0.00 H new ATOM 0 HB ILE A 43 7.872 -12.401 6.818 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.148 -13.093 3.873 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.341 -13.384 5.123 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.717 -13.087 5.838 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.748 -11.346 6.205 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.940 -11.906 4.526 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.123 -15.434 4.580 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.794 -14.938 6.257 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.582 -14.642 4.987 1.00 0.00 H new ATOM 674 N GLU A 44 8.071 -9.812 7.568 1.00 0.00 N ATOM 675 CA GLU A 44 7.585 -8.822 8.523 1.00 0.00 C ATOM 676 C GLU A 44 7.857 -7.406 8.024 1.00 0.00 C ATOM 677 O GLU A 44 7.011 -6.520 8.148 1.00 0.00 O ATOM 678 CB GLU A 44 8.247 -9.030 9.887 1.00 0.00 C ATOM 679 CG GLU A 44 7.723 -10.242 10.639 1.00 0.00 C ATOM 680 CD GLU A 44 8.599 -10.620 11.818 1.00 0.00 C ATOM 681 OE1 GLU A 44 9.526 -9.848 12.141 1.00 0.00 O ATOM 682 OE2 GLU A 44 8.357 -11.689 12.417 1.00 0.00 O ATOM 0 H GLU A 44 8.670 -10.531 7.973 1.00 0.00 H new ATOM 0 HA GLU A 44 6.508 -8.952 8.626 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.323 -9.137 9.747 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.092 -8.140 10.496 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.713 -10.037 10.993 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.655 -11.088 9.955 1.00 0.00 H new ATOM 689 N ARG A 45 9.042 -7.201 7.460 1.00 0.00 N ATOM 690 CA ARG A 45 9.427 -5.892 6.944 1.00 0.00 C ATOM 691 C ARG A 45 8.492 -5.455 5.820 1.00 0.00 C ATOM 692 O ARG A 45 7.818 -4.430 5.921 1.00 0.00 O ATOM 693 CB ARG A 45 10.870 -5.924 6.439 1.00 0.00 C ATOM 694 CG ARG A 45 11.316 -4.624 5.788 1.00 0.00 C ATOM 695 CD ARG A 45 12.831 -4.495 5.783 1.00 0.00 C ATOM 696 NE ARG A 45 13.264 -3.120 6.020 1.00 0.00 N ATOM 697 CZ ARG A 45 14.475 -2.669 5.717 1.00 0.00 C ATOM 698 NH1 ARG A 45 15.370 -3.478 5.167 1.00 0.00 N ATOM 699 NH2 ARG A 45 14.794 -1.404 5.963 1.00 0.00 N ATOM 0 H ARG A 45 9.753 -7.924 7.348 1.00 0.00 H new ATOM 0 HA ARG A 45 9.351 -5.171 7.758 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.533 -6.149 7.274 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.977 -6.736 5.720 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.943 -4.581 4.765 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.880 -3.780 6.322 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.253 -5.145 6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.221 -4.838 4.825 1.00 0.00 H new ATOM 0 HE ARG A 45 12.599 -2.471 6.441 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.129 -4.450 4.975 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.300 -3.128 4.935 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.108 -0.778 6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 45 15.725 -1.058 5.730 1.00 0.00 H new ATOM 713 N LYS A 46 8.457 -6.240 4.748 1.00 0.00 N ATOM 714 CA LYS A 46 7.606 -5.936 3.604 1.00 0.00 C ATOM 715 C LYS A 46 6.154 -5.756 4.039 1.00 0.00 C ATOM 716 O LYS A 46 5.524 -4.745 3.730 1.00 0.00 O ATOM 717 CB LYS A 46 7.702 -7.050 2.560 1.00 0.00 C ATOM 718 CG LYS A 46 8.921 -6.938 1.661 1.00 0.00 C ATOM 719 CD LYS A 46 8.923 -8.012 0.587 1.00 0.00 C ATOM 720 CE LYS A 46 10.195 -7.965 -0.247 1.00 0.00 C ATOM 721 NZ LYS A 46 10.390 -6.635 -0.886 1.00 0.00 N ATOM 0 H LYS A 46 9.009 -7.092 4.648 1.00 0.00 H new ATOM 0 HA LYS A 46 7.954 -5.002 3.162 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.724 -8.013 3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.804 -7.037 1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.939 -5.954 1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.826 -7.022 2.262 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.828 -8.993 1.052 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.057 -7.881 -0.061 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.053 -8.193 0.386 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.153 -8.735 -1.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.167 -6.692 -1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.515 -6.352 -1.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.624 -5.931 -0.157 1.00 0.00 H new ATOM 735 N VAL A 47 5.630 -6.744 4.758 1.00 0.00 N ATOM 736 CA VAL A 47 4.254 -6.693 5.237 1.00 0.00 C ATOM 737 C VAL A 47 4.008 -5.440 6.070 1.00 0.00 C ATOM 738 O VAL A 47 3.008 -4.747 5.885 1.00 0.00 O ATOM 739 CB VAL A 47 3.908 -7.934 6.082 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.481 -7.846 6.600 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.112 -9.204 5.270 1.00 0.00 C ATOM 0 H VAL A 47 6.137 -7.589 5.021 1.00 0.00 H new ATOM 0 HA VAL A 47 3.613 -6.672 4.356 1.00 0.00 H new ATOM 0 HB VAL A 47 4.579 -7.967 6.940 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.255 -8.731 7.195 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.373 -6.955 7.219 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.791 -7.788 5.758 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.863 -10.071 5.882 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.466 -9.182 4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.153 -9.270 4.953 1.00 0.00 H new ATOM 751 N GLU A 48 4.927 -5.156 6.988 1.00 0.00 N ATOM 752 CA GLU A 48 4.809 -3.986 7.850 1.00 0.00 C ATOM 753 C GLU A 48 4.626 -2.717 7.023 1.00 0.00 C ATOM 754 O GLU A 48 3.664 -1.972 7.215 1.00 0.00 O ATOM 755 CB GLU A 48 6.046 -3.854 8.740 1.00 0.00 C ATOM 756 CG GLU A 48 6.010 -2.643 9.657 1.00 0.00 C ATOM 757 CD GLU A 48 6.755 -2.873 10.958 1.00 0.00 C ATOM 758 OE1 GLU A 48 6.379 -3.803 11.702 1.00 0.00 O ATOM 759 OE2 GLU A 48 7.716 -2.123 11.231 1.00 0.00 O ATOM 0 H GLU A 48 5.761 -5.720 7.154 1.00 0.00 H new ATOM 0 HA GLU A 48 3.929 -4.118 8.480 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.145 -4.755 9.346 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.933 -3.795 8.109 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.445 -1.788 9.140 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.973 -2.389 9.877 1.00 0.00 H new ATOM 766 N ILE A 49 5.555 -2.478 6.103 1.00 0.00 N ATOM 767 CA ILE A 49 5.495 -1.300 5.247 1.00 0.00 C ATOM 768 C ILE A 49 4.176 -1.241 4.484 1.00 0.00 C ATOM 769 O ILE A 49 3.548 -0.187 4.393 1.00 0.00 O ATOM 770 CB ILE A 49 6.659 -1.279 4.238 1.00 0.00 C ATOM 771 CG1 ILE A 49 8.000 -1.346 4.972 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.586 -0.030 3.372 1.00 0.00 C ATOM 773 CD1 ILE A 49 9.171 -1.651 4.065 1.00 0.00 C ATOM 0 H ILE A 49 6.357 -3.084 5.932 1.00 0.00 H new ATOM 0 HA ILE A 49 5.573 -0.431 5.900 1.00 0.00 H new ATOM 0 HB ILE A 49 6.576 -2.152 3.591 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.178 -0.395 5.474 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.943 -2.110 5.747 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.415 -0.029 2.664 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.643 -0.020 2.826 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.648 0.855 4.005 1.00 0.00 H new ATOM 0 HD11 ILE A 49 10.088 -1.683 4.653 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.016 -2.616 3.582 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.254 -0.874 3.305 1.00 0.00 H new ATOM 785 N ASN A 50 3.761 -2.380 3.940 1.00 0.00 N ATOM 786 CA ASN A 50 2.515 -2.458 3.187 1.00 0.00 C ATOM 787 C ASN A 50 1.319 -2.137 4.078 1.00 0.00 C ATOM 788 O ASN A 50 0.375 -1.471 3.652 1.00 0.00 O ATOM 789 CB ASN A 50 2.351 -3.851 2.576 1.00 0.00 C ATOM 790 CG ASN A 50 1.919 -3.797 1.123 1.00 0.00 C ATOM 791 OD1 ASN A 50 2.514 -3.087 0.312 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.878 -4.551 0.787 1.00 0.00 N ATOM 0 H ASN A 50 4.269 -3.262 4.007 1.00 0.00 H new ATOM 0 HA ASN A 50 2.557 -1.720 2.386 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.294 -4.392 2.652 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.615 -4.413 3.151 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.542 -4.557 -0.176 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.415 -5.124 1.492 1.00 0.00 H new ATOM 799 N ARG A 51 1.367 -2.615 5.317 1.00 0.00 N ATOM 800 CA ARG A 51 0.288 -2.380 6.269 1.00 0.00 C ATOM 801 C ARG A 51 0.142 -0.891 6.568 1.00 0.00 C ATOM 802 O ARG A 51 -0.927 -0.310 6.377 1.00 0.00 O ATOM 803 CB ARG A 51 0.546 -3.149 7.566 1.00 0.00 C ATOM 804 CG ARG A 51 -0.685 -3.290 8.446 1.00 0.00 C ATOM 805 CD ARG A 51 -0.636 -4.566 9.272 1.00 0.00 C ATOM 806 NE ARG A 51 0.232 -4.430 10.439 1.00 0.00 N ATOM 807 CZ ARG A 51 0.233 -5.284 11.457 1.00 0.00 C ATOM 808 NH1 ARG A 51 -0.582 -6.329 11.451 1.00 0.00 N ATOM 809 NH2 ARG A 51 1.052 -5.093 12.483 1.00 0.00 N ATOM 0 H ARG A 51 2.141 -3.167 5.685 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.640 -2.736 5.823 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.922 -4.142 7.321 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.329 -2.642 8.130 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.760 -2.428 9.109 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.580 -3.292 7.824 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.643 -4.826 9.598 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.281 -5.387 8.650 1.00 0.00 H new ATOM 0 HE ARG A 51 0.872 -3.637 10.474 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.212 -6.480 10.663 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.579 -6.983 12.234 1.00 0.00 H new ATOM 0 HH21 ARG A 51 1.681 -4.290 12.491 1.00 0.00 H new ATOM 0 HH22 ARG A 51 1.052 -5.749 13.264 1.00 0.00 H new ATOM 823 N LYS A 52 1.222 -0.279 7.040 1.00 0.00 N ATOM 824 CA LYS A 52 1.217 1.142 7.366 1.00 0.00 C ATOM 825 C LYS A 52 0.811 1.976 6.155 1.00 0.00 C ATOM 826 O LYS A 52 0.063 2.946 6.280 1.00 0.00 O ATOM 827 CB LYS A 52 2.598 1.579 7.860 1.00 0.00 C ATOM 828 CG LYS A 52 3.714 1.304 6.867 1.00 0.00 C ATOM 829 CD LYS A 52 5.069 1.699 7.429 1.00 0.00 C ATOM 830 CE LYS A 52 5.139 3.191 7.720 1.00 0.00 C ATOM 831 NZ LYS A 52 6.516 3.620 8.087 1.00 0.00 N ATOM 0 H LYS A 52 2.114 -0.746 7.206 1.00 0.00 H new ATOM 0 HA LYS A 52 0.487 1.305 8.159 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.575 2.646 8.081 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.820 1.064 8.795 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.720 0.245 6.609 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.526 1.855 5.945 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.262 1.139 8.344 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.851 1.429 6.720 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.806 3.748 6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.454 3.435 8.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.522 4.642 8.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.824 3.107 8.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.166 3.410 7.302 1.00 0.00 H new ATOM 845 N ARG A 53 1.308 1.592 4.984 1.00 0.00 N ATOM 846 CA ARG A 53 0.997 2.304 3.751 1.00 0.00 C ATOM 847 C ARG A 53 -0.505 2.294 3.481 1.00 0.00 C ATOM 848 O ARG A 53 -1.110 3.338 3.238 1.00 0.00 O ATOM 849 CB ARG A 53 1.743 1.677 2.572 1.00 0.00 C ATOM 850 CG ARG A 53 2.947 2.483 2.114 1.00 0.00 C ATOM 851 CD ARG A 53 4.041 2.499 3.170 1.00 0.00 C ATOM 852 NE ARG A 53 5.058 3.508 2.889 1.00 0.00 N ATOM 853 CZ ARG A 53 5.966 3.389 1.926 1.00 0.00 C ATOM 854 NH1 ARG A 53 5.983 2.309 1.157 1.00 0.00 N ATOM 855 NH2 ARG A 53 6.859 4.351 1.732 1.00 0.00 N ATOM 0 H ARG A 53 1.928 0.791 4.863 1.00 0.00 H new ATOM 0 HA ARG A 53 1.321 3.338 3.867 1.00 0.00 H new ATOM 0 HB2 ARG A 53 2.072 0.676 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.053 1.563 1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.339 2.060 1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.639 3.505 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.599 2.693 4.147 1.00 0.00 H new ATOM 0 HD3 ARG A 53 4.510 1.516 3.221 1.00 0.00 H new ATOM 0 HE ARG A 53 5.072 4.351 3.463 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.298 1.567 1.304 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.681 2.220 0.418 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.849 5.183 2.322 1.00 0.00 H new ATOM 0 HH22 ARG A 53 7.556 4.259 0.993 1.00 0.00 H new ATOM 869 N LEU A 54 -1.100 1.107 3.525 1.00 0.00 N ATOM 870 CA LEU A 54 -2.531 0.959 3.285 1.00 0.00 C ATOM 871 C LEU A 54 -3.338 1.804 4.266 1.00 0.00 C ATOM 872 O LEU A 54 -4.251 2.528 3.870 1.00 0.00 O ATOM 873 CB LEU A 54 -2.939 -0.510 3.404 1.00 0.00 C ATOM 874 CG LEU A 54 -2.675 -1.382 2.176 1.00 0.00 C ATOM 875 CD1 LEU A 54 -2.703 -2.856 2.551 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.695 -1.089 1.085 1.00 0.00 C ATOM 0 H LEU A 54 -0.613 0.233 3.725 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.743 1.308 2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.412 -0.945 4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -4.004 -0.553 3.633 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.683 -1.144 1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.513 -3.461 1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.935 -3.056 3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.681 -3.109 2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.492 -1.718 0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.697 -1.298 1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.627 -0.040 0.795 1.00 0.00 H new ATOM 888 N GLU A 55 -2.992 1.707 5.546 1.00 0.00 N ATOM 889 CA GLU A 55 -3.684 2.464 6.582 1.00 0.00 C ATOM 890 C GLU A 55 -3.671 3.957 6.267 1.00 0.00 C ATOM 891 O GLU A 55 -4.719 4.600 6.210 1.00 0.00 O ATOM 892 CB GLU A 55 -3.036 2.214 7.946 1.00 0.00 C ATOM 893 CG GLU A 55 -3.627 1.030 8.692 1.00 0.00 C ATOM 894 CD GLU A 55 -3.286 -0.298 8.044 1.00 0.00 C ATOM 895 OE1 GLU A 55 -3.760 -0.547 6.916 1.00 0.00 O ATOM 896 OE2 GLU A 55 -2.543 -1.087 8.664 1.00 0.00 O ATOM 0 H GLU A 55 -2.238 1.113 5.890 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.720 2.126 6.612 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -1.968 2.048 7.807 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.142 3.109 8.559 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -3.261 1.033 9.719 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -4.710 1.139 8.739 1.00 0.00 H new ATOM 903 N VAL A 56 -2.476 4.502 6.062 1.00 0.00 N ATOM 904 CA VAL A 56 -2.324 5.918 5.751 1.00 0.00 C ATOM 905 C VAL A 56 -2.971 6.260 4.414 1.00 0.00 C ATOM 906 O VAL A 56 -3.373 7.400 4.180 1.00 0.00 O ATOM 907 CB VAL A 56 -0.840 6.328 5.711 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.706 7.825 5.476 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.139 5.917 6.997 1.00 0.00 C ATOM 0 H VAL A 56 -1.599 3.984 6.106 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.825 6.472 6.545 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.360 5.810 4.881 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.349 8.096 5.451 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.171 8.087 4.526 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.200 8.366 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.909 6.214 6.951 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.618 6.406 7.845 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.204 4.836 7.117 1.00 0.00 H new ATOM 919 N ASP A 57 -3.069 5.265 3.539 1.00 0.00 N ATOM 920 CA ASP A 57 -3.669 5.459 2.224 1.00 0.00 C ATOM 921 C ASP A 57 -5.179 5.642 2.338 1.00 0.00 C ATOM 922 O ASP A 57 -5.722 6.672 1.937 1.00 0.00 O ATOM 923 CB ASP A 57 -3.354 4.269 1.316 1.00 0.00 C ATOM 924 CG ASP A 57 -2.093 4.480 0.502 1.00 0.00 C ATOM 925 OD1 ASP A 57 -1.341 5.429 0.809 1.00 0.00 O ATOM 926 OD2 ASP A 57 -1.857 3.697 -0.442 1.00 0.00 O ATOM 0 H ASP A 57 -2.741 4.316 3.717 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.243 6.362 1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.245 3.371 1.924 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.193 4.098 0.642 1.00 0.00 H new ATOM 931 N TYR A 58 -5.853 4.637 2.886 1.00 0.00 N ATOM 932 CA TYR A 58 -7.301 4.685 3.049 1.00 0.00 C ATOM 933 C TYR A 58 -7.717 5.911 3.856 1.00 0.00 C ATOM 934 O TYR A 58 -8.828 6.418 3.708 1.00 0.00 O ATOM 935 CB TYR A 58 -7.800 3.414 3.737 1.00 0.00 C ATOM 936 CG TYR A 58 -7.722 2.182 2.864 1.00 0.00 C ATOM 937 CD1 TYR A 58 -8.511 2.061 1.726 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.859 1.139 3.176 1.00 0.00 C ATOM 939 CE1 TYR A 58 -8.443 0.937 0.926 1.00 0.00 C ATOM 940 CE2 TYR A 58 -6.783 0.012 2.381 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.578 -0.084 1.258 1.00 0.00 C ATOM 942 OH TYR A 58 -7.506 -1.205 0.463 1.00 0.00 O ATOM 0 H TYR A 58 -5.419 3.778 3.225 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.751 4.754 2.059 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.214 3.246 4.641 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.833 3.562 4.050 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.189 2.860 1.463 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.237 1.211 4.056 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.064 0.858 0.046 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.105 -0.789 2.637 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.848 -1.828 0.835 1.00 0.00 H new ATOM 952 N GLY A 59 -6.815 6.384 4.711 1.00 0.00 N ATOM 953 CA GLY A 59 -7.105 7.546 5.529 1.00 0.00 C ATOM 954 C GLY A 59 -7.465 7.177 6.954 1.00 0.00 C ATOM 955 O GLY A 59 -8.301 7.830 7.581 1.00 0.00 O ATOM 0 H GLY A 59 -5.888 5.982 4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.238 8.207 5.536 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.928 8.104 5.083 1.00 0.00 H new ATOM 959 N LEU A 60 -6.835 6.126 7.469 1.00 0.00 N ATOM 960 CA LEU A 60 -7.095 5.669 8.829 1.00 0.00 C ATOM 961 C LEU A 60 -6.090 6.270 9.807 1.00 0.00 C ATOM 962 O LEU A 60 -6.459 6.736 10.884 1.00 0.00 O ATOM 963 CB LEU A 60 -7.037 4.142 8.895 1.00 0.00 C ATOM 964 CG LEU A 60 -7.997 3.394 7.969 1.00 0.00 C ATOM 965 CD1 LEU A 60 -7.906 1.894 8.206 1.00 0.00 C ATOM 966 CD2 LEU A 60 -9.424 3.882 8.173 1.00 0.00 C ATOM 0 H LEU A 60 -6.141 5.575 6.965 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.094 6.001 9.113 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.020 3.826 8.663 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.240 3.835 9.921 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.709 3.597 6.938 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.596 1.378 7.539 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.889 1.556 8.009 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.168 1.673 9.241 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.093 3.339 7.506 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.723 3.709 9.207 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.479 4.948 7.953 1.00 0.00 H new ATOM 978 N SER A 61 -4.818 6.257 9.422 1.00 0.00 N ATOM 979 CA SER A 61 -3.758 6.799 10.264 1.00 0.00 C ATOM 980 C SER A 61 -3.263 8.136 9.722 1.00 0.00 C ATOM 981 O SER A 61 -2.510 8.846 10.386 1.00 0.00 O ATOM 982 CB SER A 61 -2.594 5.811 10.357 1.00 0.00 C ATOM 983 OG SER A 61 -1.866 5.991 11.559 1.00 0.00 O ATOM 0 H SER A 61 -4.496 5.877 8.532 1.00 0.00 H new ATOM 0 HA SER A 61 -4.168 6.960 11.261 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.974 4.791 10.308 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.930 5.945 9.503 1.00 0.00 H new ATOM 0 HG SER A 61 -1.129 5.346 11.595 1.00 0.00 H new