USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 345 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 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 99:sc= 1.3 USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.296 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= -2.99! C(o=-3!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 228 N ALA A 28 -4.034 -8.471 -3.429 1.00 0.00 N ATOM 229 CA ALA A 28 -3.336 -7.217 -3.138 1.00 0.00 C ATOM 230 C ALA A 28 -3.872 -6.065 -3.997 1.00 0.00 C ATOM 231 O ALA A 28 -4.107 -4.964 -3.491 1.00 0.00 O ATOM 232 CB ALA A 28 -1.836 -7.386 -3.348 1.00 0.00 C ATOM 0 HA ALA A 28 -3.520 -6.965 -2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.330 -6.446 -3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.461 -8.164 -2.683 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.643 -7.669 -4.383 1.00 0.00 H new ATOM 238 N LEU A 29 -4.081 -6.330 -5.292 1.00 0.00 N ATOM 239 CA LEU A 29 -4.605 -5.316 -6.213 1.00 0.00 C ATOM 240 C LEU A 29 -5.857 -4.650 -5.641 1.00 0.00 C ATOM 241 O LEU A 29 -6.013 -3.427 -5.722 1.00 0.00 O ATOM 242 CB LEU A 29 -4.916 -5.941 -7.579 1.00 0.00 C ATOM 243 CG LEU A 29 -4.216 -5.277 -8.767 1.00 0.00 C ATOM 244 CD1 LEU A 29 -3.330 -6.277 -9.491 1.00 0.00 C ATOM 245 CD2 LEU A 29 -5.238 -4.683 -9.723 1.00 0.00 C ATOM 0 H LEU A 29 -3.896 -7.235 -5.724 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.839 -4.551 -6.342 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.635 -6.994 -7.553 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.993 -5.903 -7.743 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.588 -4.471 -8.389 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.841 -5.787 -10.333 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.575 -6.658 -8.804 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.938 -7.104 -9.857 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.723 -4.215 -10.562 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.892 -5.473 -10.094 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.834 -3.935 -9.200 1.00 0.00 H new ATOM 257 N ALA A 30 -6.733 -5.457 -5.036 1.00 0.00 N ATOM 258 CA ALA A 30 -7.954 -4.945 -4.422 1.00 0.00 C ATOM 259 C ALA A 30 -7.614 -3.952 -3.310 1.00 0.00 C ATOM 260 O ALA A 30 -8.281 -2.927 -3.158 1.00 0.00 O ATOM 261 CB ALA A 30 -8.799 -6.091 -3.881 1.00 0.00 C ATOM 0 H ALA A 30 -6.616 -6.467 -4.960 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.534 -4.423 -5.183 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -9.706 -5.692 -3.427 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.067 -6.762 -4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.229 -6.641 -3.132 1.00 0.00 H new ATOM 267 N LEU A 31 -6.548 -4.245 -2.560 1.00 0.00 N ATOM 268 CA LEU A 31 -6.099 -3.362 -1.487 1.00 0.00 C ATOM 269 C LEU A 31 -5.590 -2.050 -2.076 1.00 0.00 C ATOM 270 O LEU A 31 -5.913 -0.970 -1.581 1.00 0.00 O ATOM 271 CB LEU A 31 -5.000 -4.034 -0.656 1.00 0.00 C ATOM 272 CG LEU A 31 -5.496 -5.050 0.372 1.00 0.00 C ATOM 273 CD1 LEU A 31 -4.385 -6.019 0.737 1.00 0.00 C ATOM 274 CD2 LEU A 31 -6.013 -4.344 1.614 1.00 0.00 C ATOM 0 H LEU A 31 -5.983 -5.086 -2.678 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.943 -3.154 -0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.308 -4.534 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.435 -3.261 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.317 -5.614 -0.070 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.754 -6.736 1.470 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.057 -6.550 -0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.545 -5.467 1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.362 -5.084 2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.211 -3.755 2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.838 -3.686 1.342 1.00 0.00 H new ATOM 286 N VAL A 32 -4.816 -2.155 -3.158 1.00 0.00 N ATOM 287 CA VAL A 32 -4.288 -0.977 -3.841 1.00 0.00 C ATOM 288 C VAL A 32 -5.439 -0.107 -4.346 1.00 0.00 C ATOM 289 O VAL A 32 -5.514 1.083 -4.032 1.00 0.00 O ATOM 290 CB VAL A 32 -3.376 -1.367 -5.027 1.00 0.00 C ATOM 291 CG1 VAL A 32 -2.882 -0.129 -5.763 1.00 0.00 C ATOM 292 CG2 VAL A 32 -2.201 -2.205 -4.548 1.00 0.00 C ATOM 0 H VAL A 32 -4.542 -3.043 -3.578 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.689 -0.418 -3.122 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.965 -1.964 -5.723 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.243 -0.430 -6.593 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.735 0.431 -6.147 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.314 0.500 -5.077 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.572 -2.469 -5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.616 -1.633 -3.827 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.572 -3.114 -4.075 1.00 0.00 H new ATOM 302 N VAL A 33 -6.349 -0.720 -5.110 1.00 0.00 N ATOM 303 CA VAL A 33 -7.514 -0.009 -5.638 1.00 0.00 C ATOM 304 C VAL A 33 -8.335 0.589 -4.495 1.00 0.00 C ATOM 305 O VAL A 33 -8.662 1.779 -4.512 1.00 0.00 O ATOM 306 CB VAL A 33 -8.412 -0.937 -6.490 1.00 0.00 C ATOM 307 CG1 VAL A 33 -9.705 -0.237 -6.880 1.00 0.00 C ATOM 308 CG2 VAL A 33 -7.670 -1.408 -7.732 1.00 0.00 C ATOM 0 H VAL A 33 -6.300 -1.704 -5.375 1.00 0.00 H new ATOM 0 HA VAL A 33 -7.144 0.791 -6.280 1.00 0.00 H new ATOM 0 HB VAL A 33 -8.665 -1.807 -5.885 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -10.318 -0.911 -7.478 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -10.251 0.047 -5.980 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -9.474 0.656 -7.461 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.318 -2.059 -8.318 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.383 -0.545 -8.333 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.776 -1.957 -7.436 1.00 0.00 H new ATOM 318 N LEU A 34 -8.647 -0.239 -3.491 1.00 0.00 N ATOM 319 CA LEU A 34 -9.407 0.217 -2.330 1.00 0.00 C ATOM 320 C LEU A 34 -8.712 1.410 -1.680 1.00 0.00 C ATOM 321 O LEU A 34 -9.337 2.441 -1.436 1.00 0.00 O ATOM 322 CB LEU A 34 -9.573 -0.916 -1.314 1.00 0.00 C ATOM 323 CG LEU A 34 -10.773 -0.777 -0.377 1.00 0.00 C ATOM 324 CD1 LEU A 34 -11.926 -1.642 -0.856 1.00 0.00 C ATOM 325 CD2 LEU A 34 -10.386 -1.150 1.043 1.00 0.00 C ATOM 0 H LEU A 34 -8.384 -1.224 -3.462 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.397 0.526 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.662 -1.858 -1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.667 -0.978 -0.712 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.096 0.264 -0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.771 -1.530 -0.177 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.222 -1.331 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.613 -2.686 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.253 -1.045 1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.037 -2.183 1.066 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.590 -0.491 1.388 1.00 0.00 H new ATOM 337 N ALA A 35 -7.407 1.269 -1.427 1.00 0.00 N ATOM 338 CA ALA A 35 -6.617 2.343 -0.832 1.00 0.00 C ATOM 339 C ALA A 35 -6.726 3.612 -1.673 1.00 0.00 C ATOM 340 O ALA A 35 -6.962 4.697 -1.142 1.00 0.00 O ATOM 341 CB ALA A 35 -5.163 1.917 -0.688 1.00 0.00 C ATOM 0 H ALA A 35 -6.878 0.420 -1.626 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.011 2.555 0.162 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.588 2.729 -0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.103 1.037 -0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.755 1.679 -1.670 1.00 0.00 H new ATOM 347 N ILE A 36 -6.581 3.461 -2.993 1.00 0.00 N ATOM 348 CA ILE A 36 -6.693 4.594 -3.913 1.00 0.00 C ATOM 349 C ILE A 36 -8.058 5.267 -3.758 1.00 0.00 C ATOM 350 O ILE A 36 -8.142 6.482 -3.560 1.00 0.00 O ATOM 351 CB ILE A 36 -6.498 4.155 -5.386 1.00 0.00 C ATOM 352 CG1 ILE A 36 -5.071 3.649 -5.610 1.00 0.00 C ATOM 353 CG2 ILE A 36 -6.805 5.305 -6.336 1.00 0.00 C ATOM 354 CD1 ILE A 36 -4.935 2.733 -6.807 1.00 0.00 C ATOM 0 H ILE A 36 -6.387 2.568 -3.446 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.903 5.301 -3.660 1.00 0.00 H new ATOM 0 HB ILE A 36 -7.193 3.341 -5.594 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.407 4.504 -5.740 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.738 3.119 -4.718 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.662 4.975 -7.365 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.838 5.625 -6.198 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.136 6.139 -6.126 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.897 2.413 -6.905 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.573 1.859 -6.671 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.237 3.266 -7.709 1.00 0.00 H new ATOM 366 N VAL A 37 -9.123 4.464 -3.825 1.00 0.00 N ATOM 367 CA VAL A 37 -10.487 4.977 -3.671 1.00 0.00 C ATOM 368 C VAL A 37 -10.639 5.698 -2.330 1.00 0.00 C ATOM 369 O VAL A 37 -11.090 6.845 -2.278 1.00 0.00 O ATOM 370 CB VAL A 37 -11.534 3.842 -3.768 1.00 0.00 C ATOM 371 CG1 VAL A 37 -12.929 4.362 -3.460 1.00 0.00 C ATOM 372 CG2 VAL A 37 -11.501 3.200 -5.146 1.00 0.00 C ATOM 0 H VAL A 37 -9.068 3.458 -3.985 1.00 0.00 H new ATOM 0 HA VAL A 37 -10.665 5.680 -4.485 1.00 0.00 H new ATOM 0 HB VAL A 37 -11.280 3.085 -3.026 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -13.647 3.545 -3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -12.950 4.772 -2.450 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.192 5.143 -4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -12.244 2.404 -5.195 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -11.724 3.952 -5.903 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -10.511 2.783 -5.330 1.00 0.00 H new ATOM 382 N VAL A 38 -10.236 5.024 -1.249 1.00 0.00 N ATOM 383 CA VAL A 38 -10.304 5.604 0.091 1.00 0.00 C ATOM 384 C VAL A 38 -9.554 6.933 0.132 1.00 0.00 C ATOM 385 O VAL A 38 -10.088 7.940 0.594 1.00 0.00 O ATOM 386 CB VAL A 38 -9.721 4.650 1.159 1.00 0.00 C ATOM 387 CG1 VAL A 38 -9.708 5.314 2.528 1.00 0.00 C ATOM 388 CG2 VAL A 38 -10.509 3.349 1.207 1.00 0.00 C ATOM 0 H VAL A 38 -9.860 4.076 -1.278 1.00 0.00 H new ATOM 0 HA VAL A 38 -11.357 5.769 0.320 1.00 0.00 H new ATOM 0 HB VAL A 38 -8.693 4.420 0.880 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.294 4.624 3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.095 6.215 2.490 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -10.726 5.580 2.813 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -10.082 2.693 1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -11.549 3.562 1.456 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -10.462 2.859 0.234 1.00 0.00 H new ATOM 398 N GLN A 39 -8.319 6.932 -0.377 1.00 0.00 N ATOM 399 CA GLN A 39 -7.499 8.142 -0.422 1.00 0.00 C ATOM 400 C GLN A 39 -8.231 9.254 -1.174 1.00 0.00 C ATOM 401 O GLN A 39 -8.249 10.408 -0.731 1.00 0.00 O ATOM 402 CB GLN A 39 -6.152 7.851 -1.090 1.00 0.00 C ATOM 403 CG GLN A 39 -4.997 7.729 -0.104 1.00 0.00 C ATOM 404 CD GLN A 39 -3.786 7.037 -0.698 1.00 0.00 C ATOM 405 OE1 GLN A 39 -3.293 6.051 -0.153 1.00 0.00 O ATOM 406 NE2 GLN A 39 -3.295 7.548 -1.818 1.00 0.00 N ATOM 0 H GLN A 39 -7.866 6.104 -0.764 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.317 8.473 0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.231 6.926 -1.661 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.929 8.646 -1.801 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.710 8.724 0.237 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.332 7.176 0.773 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.733 8.367 -2.240 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.480 7.122 -2.258 1.00 0.00 H new ATOM 415 N MET A 40 -8.851 8.897 -2.302 1.00 0.00 N ATOM 416 CA MET A 40 -9.607 9.861 -3.099 1.00 0.00 C ATOM 417 C MET A 40 -10.755 10.439 -2.273 1.00 0.00 C ATOM 418 O MET A 40 -10.904 11.661 -2.168 1.00 0.00 O ATOM 419 CB MET A 40 -10.147 9.197 -4.371 1.00 0.00 C ATOM 420 CG MET A 40 -10.617 10.187 -5.425 1.00 0.00 C ATOM 421 SD MET A 40 -10.763 9.439 -7.059 1.00 0.00 S ATOM 422 CE MET A 40 -10.763 10.898 -8.100 1.00 0.00 C ATOM 0 H MET A 40 -8.843 7.950 -2.681 1.00 0.00 H new ATOM 0 HA MET A 40 -8.941 10.673 -3.390 1.00 0.00 H new ATOM 0 HB2 MET A 40 -9.368 8.566 -4.799 1.00 0.00 H new ATOM 0 HB3 MET A 40 -10.977 8.542 -4.104 1.00 0.00 H new ATOM 0 HG2 MET A 40 -11.583 10.597 -5.129 1.00 0.00 H new ATOM 0 HG3 MET A 40 -9.918 11.022 -5.472 1.00 0.00 H new ATOM 0 HE1 MET A 40 -10.848 10.599 -9.145 1.00 0.00 H new ATOM 0 HE2 MET A 40 -11.607 11.534 -7.835 1.00 0.00 H new ATOM 0 HE3 MET A 40 -9.834 11.449 -7.954 1.00 0.00 H new ATOM 432 N ALA A 41 -11.548 9.553 -1.666 1.00 0.00 N ATOM 433 CA ALA A 41 -12.669 9.974 -0.825 1.00 0.00 C ATOM 434 C ALA A 41 -12.175 10.870 0.313 1.00 0.00 C ATOM 435 O ALA A 41 -12.657 11.993 0.486 1.00 0.00 O ATOM 436 CB ALA A 41 -13.402 8.758 -0.271 1.00 0.00 C ATOM 0 H ALA A 41 -11.434 8.542 -1.741 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.366 10.548 -1.436 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -14.233 9.087 0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -13.783 8.156 -1.096 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.714 8.160 0.327 1.00 0.00 H new ATOM 442 N VAL A 42 -11.192 10.374 1.069 1.00 0.00 N ATOM 443 CA VAL A 42 -10.608 11.133 2.177 1.00 0.00 C ATOM 444 C VAL A 42 -10.125 12.498 1.690 1.00 0.00 C ATOM 445 O VAL A 42 -10.414 13.521 2.309 1.00 0.00 O ATOM 446 CB VAL A 42 -9.429 10.372 2.827 1.00 0.00 C ATOM 447 CG1 VAL A 42 -8.800 11.194 3.943 1.00 0.00 C ATOM 448 CG2 VAL A 42 -9.885 9.022 3.359 1.00 0.00 C ATOM 0 H VAL A 42 -10.784 9.449 0.933 1.00 0.00 H new ATOM 0 HA VAL A 42 -11.387 11.267 2.928 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.675 10.204 2.058 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -7.973 10.637 4.384 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -8.428 12.134 3.537 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -9.548 11.400 4.709 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.039 8.505 3.812 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -10.663 9.170 4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -10.280 8.422 2.539 1.00 0.00 H new ATOM 458 N THR A 43 -9.404 12.503 0.566 1.00 0.00 N ATOM 459 CA THR A 43 -8.895 13.745 -0.023 1.00 0.00 C ATOM 460 C THR A 43 -10.049 14.697 -0.332 1.00 0.00 C ATOM 461 O THR A 43 -9.990 15.882 -0.009 1.00 0.00 O ATOM 462 CB THR A 43 -8.103 13.454 -1.302 1.00 0.00 C ATOM 463 OG1 THR A 43 -7.052 12.538 -1.046 1.00 0.00 O ATOM 464 CG2 THR A 43 -7.482 14.687 -1.921 1.00 0.00 C ATOM 0 H THR A 43 -9.159 11.661 0.045 1.00 0.00 H new ATOM 0 HA THR A 43 -8.229 14.216 0.700 1.00 0.00 H new ATOM 0 HB THR A 43 -8.833 13.042 -1.999 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.333 11.636 -1.307 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.937 14.406 -2.822 1.00 0.00 H new ATOM 0 HG22 THR A 43 -8.266 15.399 -2.178 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.795 15.145 -1.209 1.00 0.00 H new ATOM 472 N MET A 44 -11.108 14.163 -0.945 1.00 0.00 N ATOM 473 CA MET A 44 -12.286 14.963 -1.278 1.00 0.00 C ATOM 474 C MET A 44 -12.914 15.542 -0.007 1.00 0.00 C ATOM 475 O MET A 44 -13.170 16.746 0.076 1.00 0.00 O ATOM 476 CB MET A 44 -13.310 14.111 -2.036 1.00 0.00 C ATOM 477 CG MET A 44 -14.411 14.924 -2.699 1.00 0.00 C ATOM 478 SD MET A 44 -15.727 13.892 -3.375 1.00 0.00 S ATOM 479 CE MET A 44 -16.995 15.118 -3.684 1.00 0.00 C ATOM 0 H MET A 44 -11.173 13.183 -1.220 1.00 0.00 H new ATOM 0 HA MET A 44 -11.976 15.788 -1.919 1.00 0.00 H new ATOM 0 HB2 MET A 44 -12.792 13.528 -2.798 1.00 0.00 H new ATOM 0 HB3 MET A 44 -13.762 13.401 -1.344 1.00 0.00 H new ATOM 0 HG2 MET A 44 -14.835 15.616 -1.971 1.00 0.00 H new ATOM 0 HG3 MET A 44 -13.981 15.527 -3.499 1.00 0.00 H new ATOM 0 HE1 MET A 44 -17.876 14.633 -4.105 1.00 0.00 H new ATOM 0 HE2 MET A 44 -17.263 15.608 -2.748 1.00 0.00 H new ATOM 0 HE3 MET A 44 -16.619 15.861 -4.388 1.00 0.00 H new ATOM 489 N VAL A 45 -13.146 14.678 0.983 1.00 0.00 N ATOM 490 CA VAL A 45 -13.730 15.102 2.259 1.00 0.00 C ATOM 491 C VAL A 45 -12.852 16.160 2.936 1.00 0.00 C ATOM 492 O VAL A 45 -13.337 17.221 3.335 1.00 0.00 O ATOM 493 CB VAL A 45 -13.921 13.906 3.218 1.00 0.00 C ATOM 494 CG1 VAL A 45 -14.405 14.375 4.580 1.00 0.00 C ATOM 495 CG2 VAL A 45 -14.895 12.895 2.628 1.00 0.00 C ATOM 0 H VAL A 45 -12.939 13.681 0.927 1.00 0.00 H new ATOM 0 HA VAL A 45 -14.707 15.532 2.038 1.00 0.00 H new ATOM 0 HB VAL A 45 -12.954 13.420 3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -14.532 13.515 5.237 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -13.672 15.056 5.012 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -15.359 14.891 4.469 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -15.016 12.060 3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -15.861 13.373 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -14.507 12.527 1.678 1.00 0.00 H new ATOM 505 N LEU A 46 -11.556 15.865 3.047 1.00 0.00 N ATOM 506 CA LEU A 46 -10.604 16.790 3.660 1.00 0.00 C ATOM 507 C LEU A 46 -10.234 17.905 2.678 1.00 0.00 C ATOM 508 O LEU A 46 -9.113 17.954 2.161 1.00 0.00 O ATOM 509 CB LEU A 46 -9.350 16.030 4.114 1.00 0.00 C ATOM 510 CG LEU A 46 -8.896 16.319 5.546 1.00 0.00 C ATOM 511 CD1 LEU A 46 -8.882 15.042 6.370 1.00 0.00 C ATOM 512 CD2 LEU A 46 -7.521 16.966 5.547 1.00 0.00 C ATOM 0 H LEU A 46 -11.142 14.992 2.720 1.00 0.00 H new ATOM 0 HA LEU A 46 -11.069 17.246 4.534 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -9.538 14.961 4.018 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.532 16.272 3.435 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.605 17.012 5.998 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.556 15.268 7.385 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -9.885 14.615 6.397 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -8.195 14.326 5.920 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.213 17.165 6.574 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -6.803 16.295 5.076 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -7.559 17.903 4.992 1.00 0.00 H new ATOM 698 N SER A 58 6.323 15.383 -6.511 1.00 0.00 N ATOM 699 CA SER A 58 6.091 13.989 -6.918 1.00 0.00 C ATOM 700 C SER A 58 7.224 13.071 -6.457 1.00 0.00 C ATOM 701 O SER A 58 6.985 12.091 -5.751 1.00 0.00 O ATOM 702 CB SER A 58 5.924 13.892 -8.441 1.00 0.00 C ATOM 703 OG SER A 58 7.144 14.168 -9.116 1.00 0.00 O ATOM 0 HA SER A 58 5.171 13.658 -6.436 1.00 0.00 H new ATOM 0 HB2 SER A 58 5.577 12.894 -8.707 1.00 0.00 H new ATOM 0 HB3 SER A 58 5.158 14.594 -8.770 1.00 0.00 H new ATOM 0 HG SER A 58 7.006 14.097 -10.084 1.00 0.00 H new ATOM 709 N ILE A 59 8.453 13.393 -6.861 1.00 0.00 N ATOM 710 CA ILE A 59 9.629 12.598 -6.490 1.00 0.00 C ATOM 711 C ILE A 59 9.642 12.271 -4.994 1.00 0.00 C ATOM 712 O ILE A 59 10.022 11.167 -4.597 1.00 0.00 O ATOM 713 CB ILE A 59 10.942 13.326 -6.861 1.00 0.00 C ATOM 714 CG1 ILE A 59 11.007 13.579 -8.370 1.00 0.00 C ATOM 715 CG2 ILE A 59 12.151 12.516 -6.410 1.00 0.00 C ATOM 716 CD1 ILE A 59 11.412 14.991 -8.727 1.00 0.00 C ATOM 0 H ILE A 59 8.663 14.201 -7.447 1.00 0.00 H new ATOM 0 HA ILE A 59 9.564 11.667 -7.054 1.00 0.00 H new ATOM 0 HB ILE A 59 10.957 14.286 -6.346 1.00 0.00 H new ATOM 0 HG12 ILE A 59 11.716 12.882 -8.817 1.00 0.00 H new ATOM 0 HG13 ILE A 59 10.032 13.367 -8.808 1.00 0.00 H new ATOM 0 HG21 ILE A 59 13.065 13.045 -6.680 1.00 0.00 H new ATOM 0 HG22 ILE A 59 12.116 12.381 -5.329 1.00 0.00 H new ATOM 0 HG23 ILE A 59 12.138 11.541 -6.898 1.00 0.00 H new ATOM 0 HD11 ILE A 59 11.437 15.099 -9.811 1.00 0.00 H new ATOM 0 HD12 ILE A 59 10.690 15.693 -8.309 1.00 0.00 H new ATOM 0 HD13 ILE A 59 12.401 15.200 -8.318 1.00 0.00 H new ATOM 728 N PHE A 60 9.213 13.232 -4.171 1.00 0.00 N ATOM 729 CA PHE A 60 9.165 13.042 -2.721 1.00 0.00 C ATOM 730 C PHE A 60 8.393 11.776 -2.356 1.00 0.00 C ATOM 731 O PHE A 60 8.780 11.052 -1.435 1.00 0.00 O ATOM 732 CB PHE A 60 8.533 14.257 -2.040 1.00 0.00 C ATOM 733 CG PHE A 60 9.012 14.466 -0.633 1.00 0.00 C ATOM 734 CD1 PHE A 60 10.199 15.135 -0.384 1.00 0.00 C ATOM 735 CD2 PHE A 60 8.278 13.990 0.440 1.00 0.00 C ATOM 736 CE1 PHE A 60 10.645 15.327 0.908 1.00 0.00 C ATOM 737 CE2 PHE A 60 8.718 14.178 1.737 1.00 0.00 C ATOM 738 CZ PHE A 60 9.903 14.848 1.971 1.00 0.00 C ATOM 0 H PHE A 60 8.894 14.149 -4.485 1.00 0.00 H new ATOM 0 HA PHE A 60 10.190 12.932 -2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 60 8.752 15.149 -2.627 1.00 0.00 H new ATOM 0 HB3 PHE A 60 7.450 14.138 -2.034 1.00 0.00 H new ATOM 0 HD1 PHE A 60 10.783 15.511 -1.211 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.351 13.466 0.262 1.00 0.00 H new ATOM 0 HE1 PHE A 60 11.572 15.851 1.088 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.136 13.802 2.566 1.00 0.00 H new ATOM 0 HZ PHE A 60 10.249 14.997 2.983 1.00 0.00 H new ATOM 748 N PHE A 61 7.314 11.498 -3.098 1.00 0.00 N ATOM 749 CA PHE A 61 6.503 10.304 -2.864 1.00 0.00 C ATOM 750 C PHE A 61 7.394 9.071 -2.707 1.00 0.00 C ATOM 751 O PHE A 61 7.107 8.196 -1.893 1.00 0.00 O ATOM 752 CB PHE A 61 5.502 10.096 -4.006 1.00 0.00 C ATOM 753 CG PHE A 61 4.202 9.491 -3.557 1.00 0.00 C ATOM 754 CD1 PHE A 61 4.162 8.200 -3.054 1.00 0.00 C ATOM 755 CD2 PHE A 61 3.021 10.210 -3.642 1.00 0.00 C ATOM 756 CE1 PHE A 61 2.970 7.641 -2.639 1.00 0.00 C ATOM 757 CE2 PHE A 61 1.825 9.654 -3.229 1.00 0.00 C ATOM 758 CZ PHE A 61 1.799 8.367 -2.726 1.00 0.00 C ATOM 0 H PHE A 61 6.985 12.085 -3.864 1.00 0.00 H new ATOM 0 HA PHE A 61 5.945 10.449 -1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.302 11.055 -4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.952 9.452 -4.761 1.00 0.00 H new ATOM 0 HD1 PHE A 61 5.074 7.625 -2.986 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.035 11.216 -4.035 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.953 6.635 -2.246 1.00 0.00 H new ATOM 0 HE2 PHE A 61 0.911 10.225 -3.299 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.866 7.931 -2.402 1.00 0.00 H new ATOM 768 N GLY A 62 8.492 9.023 -3.474 1.00 0.00 N ATOM 769 CA GLY A 62 9.424 7.907 -3.384 1.00 0.00 C ATOM 770 C GLY A 62 9.788 7.580 -1.947 1.00 0.00 C ATOM 771 O GLY A 62 9.794 6.416 -1.555 1.00 0.00 O ATOM 0 H GLY A 62 8.749 9.738 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 62 8.983 7.028 -3.854 1.00 0.00 H new ATOM 0 HA3 GLY A 62 10.330 8.146 -3.941 1.00 0.00 H new ATOM 775 N LEU A 63 10.061 8.614 -1.149 1.00 0.00 N ATOM 776 CA LEU A 63 10.395 8.429 0.265 1.00 0.00 C ATOM 777 C LEU A 63 9.252 7.709 0.987 1.00 0.00 C ATOM 778 O LEU A 63 9.482 6.839 1.832 1.00 0.00 O ATOM 779 CB LEU A 63 10.670 9.781 0.933 1.00 0.00 C ATOM 780 CG LEU A 63 12.032 10.402 0.615 1.00 0.00 C ATOM 781 CD1 LEU A 63 11.972 11.190 -0.683 1.00 0.00 C ATOM 782 CD2 LEU A 63 12.484 11.297 1.756 1.00 0.00 C ATOM 0 H LEU A 63 10.058 9.586 -1.457 1.00 0.00 H new ATOM 0 HA LEU A 63 11.296 7.819 0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 63 9.891 10.481 0.633 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.589 9.657 2.013 1.00 0.00 H new ATOM 0 HG LEU A 63 12.757 9.597 0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 63 12.950 11.623 -0.891 1.00 0.00 H new ATOM 0 HD12 LEU A 63 11.688 10.526 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.234 11.987 -0.591 1.00 0.00 H new ATOM 0 HD21 LEU A 63 13.454 11.731 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 63 11.756 12.095 1.903 1.00 0.00 H new ATOM 0 HD23 LEU A 63 12.567 10.708 2.669 1.00 0.00 H new ATOM 794 N LEU A 64 8.017 8.060 0.618 1.00 0.00 N ATOM 795 CA LEU A 64 6.826 7.440 1.196 1.00 0.00 C ATOM 796 C LEU A 64 6.824 5.931 0.943 1.00 0.00 C ATOM 797 O LEU A 64 6.220 5.166 1.700 1.00 0.00 O ATOM 798 CB LEU A 64 5.563 8.075 0.605 1.00 0.00 C ATOM 799 CG LEU A 64 4.401 8.246 1.582 1.00 0.00 C ATOM 800 CD1 LEU A 64 4.566 9.523 2.386 1.00 0.00 C ATOM 801 CD2 LEU A 64 3.077 8.257 0.834 1.00 0.00 C ATOM 0 H LEU A 64 7.818 8.774 -0.082 1.00 0.00 H new ATOM 0 HA LEU A 64 6.838 7.608 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 64 5.823 9.053 0.200 1.00 0.00 H new ATOM 0 HB3 LEU A 64 5.226 7.463 -0.232 1.00 0.00 H new ATOM 0 HG LEU A 64 4.403 7.402 2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.729 9.629 3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.498 9.481 2.949 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.589 10.378 1.710 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.259 8.380 1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.067 9.083 0.123 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.954 7.316 0.298 1.00 0.00 H new ATOM 813 N ILE A 65 7.514 5.503 -0.122 1.00 0.00 N ATOM 814 CA ILE A 65 7.598 4.086 -0.460 1.00 0.00 C ATOM 815 C ILE A 65 8.220 3.272 0.678 1.00 0.00 C ATOM 816 O ILE A 65 7.961 2.080 0.791 1.00 0.00 O ATOM 817 CB ILE A 65 8.390 3.857 -1.773 1.00 0.00 C ATOM 818 CG1 ILE A 65 7.719 2.768 -2.611 1.00 0.00 C ATOM 819 CG2 ILE A 65 9.844 3.491 -1.494 1.00 0.00 C ATOM 820 CD1 ILE A 65 6.564 3.275 -3.448 1.00 0.00 C ATOM 0 H ILE A 65 8.019 6.119 -0.759 1.00 0.00 H new ATOM 0 HA ILE A 65 6.576 3.739 -0.612 1.00 0.00 H new ATOM 0 HB ILE A 65 8.386 4.792 -2.333 1.00 0.00 H new ATOM 0 HG12 ILE A 65 8.462 2.316 -3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 65 7.359 1.981 -1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 65 10.368 3.338 -2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 65 10.323 4.298 -0.940 1.00 0.00 H new ATOM 0 HG23 ILE A 65 9.882 2.575 -0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 65 6.136 2.449 -4.016 1.00 0.00 H new ATOM 0 HD12 ILE A 65 5.801 3.701 -2.796 1.00 0.00 H new ATOM 0 HD13 ILE A 65 6.922 4.041 -4.136 1.00 0.00 H new ATOM 832 N THR A 66 9.028 3.917 1.530 1.00 0.00 N ATOM 833 CA THR A 66 9.650 3.216 2.656 1.00 0.00 C ATOM 834 C THR A 66 8.576 2.684 3.610 1.00 0.00 C ATOM 835 O THR A 66 8.401 1.468 3.732 1.00 0.00 O ATOM 836 CB THR A 66 10.640 4.131 3.395 1.00 0.00 C ATOM 837 OG1 THR A 66 11.853 4.235 2.673 1.00 0.00 O ATOM 838 CG2 THR A 66 10.989 3.655 4.791 1.00 0.00 C ATOM 0 H THR A 66 9.262 4.907 1.462 1.00 0.00 H new ATOM 0 HA THR A 66 10.212 2.368 2.265 1.00 0.00 H new ATOM 0 HB THR A 66 10.131 5.091 3.475 1.00 0.00 H new ATOM 0 HG1 THR A 66 12.472 4.822 3.156 1.00 0.00 H new ATOM 0 HG21 THR A 66 11.692 4.352 5.248 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.083 3.604 5.395 1.00 0.00 H new ATOM 0 HG23 THR A 66 11.444 2.666 4.735 1.00 0.00 H new ATOM 846 N PRO A 67 7.813 3.576 4.285 1.00 0.00 N ATOM 847 CA PRO A 67 6.742 3.154 5.197 1.00 0.00 C ATOM 848 C PRO A 67 5.661 2.362 4.460 1.00 0.00 C ATOM 849 O PRO A 67 5.168 1.349 4.965 1.00 0.00 O ATOM 850 CB PRO A 67 6.179 4.474 5.742 1.00 0.00 C ATOM 851 CG PRO A 67 6.594 5.510 4.754 1.00 0.00 C ATOM 852 CD PRO A 67 7.909 5.046 4.196 1.00 0.00 C ATOM 0 HA PRO A 67 7.104 2.492 5.984 1.00 0.00 H new ATOM 0 HB2 PRO A 67 5.094 4.431 5.836 1.00 0.00 H new ATOM 0 HB3 PRO A 67 6.576 4.693 6.733 1.00 0.00 H new ATOM 0 HG2 PRO A 67 5.850 5.616 3.964 1.00 0.00 H new ATOM 0 HG3 PRO A 67 6.694 6.485 5.230 1.00 0.00 H new ATOM 0 HD2 PRO A 67 8.050 5.379 3.168 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.750 5.430 4.774 1.00 0.00 H new ATOM 860 N TRP A 68 5.317 2.822 3.252 1.00 0.00 N ATOM 861 CA TRP A 68 4.313 2.152 2.427 1.00 0.00 C ATOM 862 C TRP A 68 4.736 0.713 2.142 1.00 0.00 C ATOM 863 O TRP A 68 3.967 -0.218 2.363 1.00 0.00 O ATOM 864 CB TRP A 68 4.102 2.914 1.113 1.00 0.00 C ATOM 865 CG TRP A 68 2.689 2.863 0.618 1.00 0.00 C ATOM 866 CD1 TRP A 68 2.227 2.201 -0.485 1.00 0.00 C ATOM 867 CD2 TRP A 68 1.551 3.502 1.207 1.00 0.00 C ATOM 868 NE1 TRP A 68 0.872 2.390 -0.615 1.00 0.00 N ATOM 869 CE2 TRP A 68 0.434 3.185 0.411 1.00 0.00 C ATOM 870 CE3 TRP A 68 1.367 4.311 2.332 1.00 0.00 C ATOM 871 CZ2 TRP A 68 -0.845 3.648 0.704 1.00 0.00 C ATOM 872 CZ3 TRP A 68 0.095 4.770 2.622 1.00 0.00 C ATOM 873 CH2 TRP A 68 -0.996 4.437 1.810 1.00 0.00 C ATOM 0 H TRP A 68 5.721 3.656 2.826 1.00 0.00 H new ATOM 0 HA TRP A 68 3.370 2.138 2.974 1.00 0.00 H new ATOM 0 HB2 TRP A 68 4.393 3.955 1.254 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.762 2.499 0.351 1.00 0.00 H new ATOM 0 HD1 TRP A 68 2.837 1.615 -1.156 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.287 2.001 -1.355 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.203 4.573 2.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -1.689 3.393 0.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.059 5.395 3.489 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.977 4.811 2.063 1.00 0.00 H new ATOM 884 N ALA A 69 5.972 0.535 1.670 1.00 0.00 N ATOM 885 CA ALA A 69 6.500 -0.794 1.380 1.00 0.00 C ATOM 886 C ALA A 69 6.494 -1.661 2.635 1.00 0.00 C ATOM 887 O ALA A 69 6.108 -2.826 2.581 1.00 0.00 O ATOM 888 CB ALA A 69 7.906 -0.701 0.801 1.00 0.00 C ATOM 0 H ALA A 69 6.624 1.297 1.481 1.00 0.00 H new ATOM 0 HA ALA A 69 5.854 -1.262 0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.281 -1.703 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.882 -0.123 -0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.563 -0.210 1.519 1.00 0.00 H new ATOM 894 N VAL A 70 6.911 -1.085 3.763 1.00 0.00 N ATOM 895 CA VAL A 70 6.935 -1.813 5.032 1.00 0.00 C ATOM 896 C VAL A 70 5.526 -2.262 5.428 1.00 0.00 C ATOM 897 O VAL A 70 5.266 -3.460 5.578 1.00 0.00 O ATOM 898 CB VAL A 70 7.541 -0.953 6.168 1.00 0.00 C ATOM 899 CG1 VAL A 70 7.376 -1.639 7.517 1.00 0.00 C ATOM 900 CG2 VAL A 70 9.010 -0.667 5.897 1.00 0.00 C ATOM 0 H VAL A 70 7.236 -0.120 3.824 1.00 0.00 H new ATOM 0 HA VAL A 70 7.565 -2.691 4.888 1.00 0.00 H new ATOM 0 HB VAL A 70 7.002 -0.006 6.198 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.810 -1.015 8.298 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.316 -1.791 7.721 1.00 0.00 H new ATOM 0 HG13 VAL A 70 7.884 -2.603 7.499 1.00 0.00 H new ATOM 0 HG21 VAL A 70 9.418 -0.061 6.706 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.558 -1.607 5.835 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.108 -0.127 4.955 1.00 0.00 H new ATOM 910 N TYR A 71 4.615 -1.297 5.577 1.00 0.00 N ATOM 911 CA TYR A 71 3.228 -1.597 5.939 1.00 0.00 C ATOM 912 C TYR A 71 2.600 -2.555 4.927 1.00 0.00 C ATOM 913 O TYR A 71 1.966 -3.544 5.301 1.00 0.00 O ATOM 914 CB TYR A 71 2.407 -0.301 6.015 1.00 0.00 C ATOM 915 CG TYR A 71 2.495 0.400 7.352 1.00 0.00 C ATOM 916 CD1 TYR A 71 3.636 1.104 7.717 1.00 0.00 C ATOM 917 CD2 TYR A 71 1.434 0.360 8.249 1.00 0.00 C ATOM 918 CE1 TYR A 71 3.716 1.749 8.938 1.00 0.00 C ATOM 919 CE2 TYR A 71 1.510 1.003 9.471 1.00 0.00 C ATOM 920 CZ TYR A 71 2.652 1.694 9.809 1.00 0.00 C ATOM 921 OH TYR A 71 2.730 2.336 11.023 1.00 0.00 O ATOM 0 H TYR A 71 4.812 -0.304 5.453 1.00 0.00 H new ATOM 0 HA TYR A 71 3.226 -2.077 6.918 1.00 0.00 H new ATOM 0 HB2 TYR A 71 2.748 0.380 5.235 1.00 0.00 H new ATOM 0 HB3 TYR A 71 1.363 -0.531 5.804 1.00 0.00 H new ATOM 0 HD1 TYR A 71 4.474 1.148 7.037 1.00 0.00 H new ATOM 0 HD2 TYR A 71 0.537 -0.181 7.988 1.00 0.00 H new ATOM 0 HE1 TYR A 71 4.609 2.293 9.207 1.00 0.00 H new ATOM 0 HE2 TYR A 71 0.677 0.963 10.157 1.00 0.00 H new ATOM 0 HH TYR A 71 1.896 2.201 11.519 1.00 0.00 H new ATOM 931 N PHE A 72 2.797 -2.260 3.641 1.00 0.00 N ATOM 932 CA PHE A 72 2.268 -3.095 2.567 1.00 0.00 C ATOM 933 C PHE A 72 2.812 -4.516 2.667 1.00 0.00 C ATOM 934 O PHE A 72 2.042 -5.470 2.707 1.00 0.00 O ATOM 935 CB PHE A 72 2.603 -2.489 1.199 1.00 0.00 C ATOM 936 CG PHE A 72 1.648 -2.890 0.109 1.00 0.00 C ATOM 937 CD1 PHE A 72 0.278 -2.841 0.314 1.00 0.00 C ATOM 938 CD2 PHE A 72 2.121 -3.318 -1.120 1.00 0.00 C ATOM 939 CE1 PHE A 72 -0.601 -3.210 -0.686 1.00 0.00 C ATOM 940 CE2 PHE A 72 1.248 -3.689 -2.124 1.00 0.00 C ATOM 941 CZ PHE A 72 -0.115 -3.635 -1.906 1.00 0.00 C ATOM 0 H PHE A 72 3.321 -1.446 3.320 1.00 0.00 H new ATOM 0 HA PHE A 72 1.184 -3.136 2.672 1.00 0.00 H new ATOM 0 HB2 PHE A 72 2.607 -1.402 1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 72 3.611 -2.790 0.915 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -0.107 -2.510 1.267 1.00 0.00 H new ATOM 0 HD2 PHE A 72 3.186 -3.362 -1.296 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -1.666 -3.166 -0.513 1.00 0.00 H new ATOM 0 HE2 PHE A 72 1.630 -4.021 -3.078 1.00 0.00 H new ATOM 0 HZ PHE A 72 -0.800 -3.925 -2.689 1.00 0.00 H new ATOM 951 N LEU A 73 4.143 -4.654 2.729 1.00 0.00 N ATOM 952 CA LEU A 73 4.772 -5.971 2.850 1.00 0.00 C ATOM 953 C LEU A 73 4.120 -6.756 3.983 1.00 0.00 C ATOM 954 O LEU A 73 3.731 -7.910 3.801 1.00 0.00 O ATOM 955 CB LEU A 73 6.283 -5.836 3.092 1.00 0.00 C ATOM 956 CG LEU A 73 7.166 -6.224 1.904 1.00 0.00 C ATOM 957 CD1 LEU A 73 7.054 -5.191 0.796 1.00 0.00 C ATOM 958 CD2 LEU A 73 8.614 -6.376 2.342 1.00 0.00 C ATOM 0 H LEU A 73 4.799 -3.874 2.697 1.00 0.00 H new ATOM 0 HA LEU A 73 4.627 -6.511 1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.501 -4.804 3.365 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.556 -6.456 3.946 1.00 0.00 H new ATOM 0 HG LEU A 73 6.819 -7.183 1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 73 7.689 -5.484 -0.040 1.00 0.00 H new ATOM 0 HD12 LEU A 73 6.019 -5.128 0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 73 7.374 -4.219 1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.227 -6.652 1.484 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.971 -5.432 2.754 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.684 -7.153 3.103 1.00 0.00 H new ATOM 970 N SER A 74 3.972 -6.104 5.142 1.00 0.00 N ATOM 971 CA SER A 74 3.327 -6.729 6.298 1.00 0.00 C ATOM 972 C SER A 74 1.938 -7.233 5.908 1.00 0.00 C ATOM 973 O SER A 74 1.606 -8.401 6.121 1.00 0.00 O ATOM 974 CB SER A 74 3.222 -5.738 7.462 1.00 0.00 C ATOM 975 OG SER A 74 3.487 -6.377 8.704 1.00 0.00 O ATOM 0 H SER A 74 4.289 -5.148 5.302 1.00 0.00 H new ATOM 0 HA SER A 74 3.936 -7.573 6.622 1.00 0.00 H new ATOM 0 HB2 SER A 74 3.927 -4.921 7.312 1.00 0.00 H new ATOM 0 HB3 SER A 74 2.225 -5.299 7.481 1.00 0.00 H new ATOM 0 HG SER A 74 3.415 -5.723 9.430 1.00 0.00 H new ATOM 981 N VAL A 75 1.141 -6.349 5.297 1.00 0.00 N ATOM 982 CA VAL A 75 -0.202 -6.709 4.838 1.00 0.00 C ATOM 983 C VAL A 75 -0.129 -7.911 3.895 1.00 0.00 C ATOM 984 O VAL A 75 -0.843 -8.897 4.077 1.00 0.00 O ATOM 985 CB VAL A 75 -0.891 -5.530 4.113 1.00 0.00 C ATOM 986 CG1 VAL A 75 -2.189 -5.976 3.453 1.00 0.00 C ATOM 987 CG2 VAL A 75 -1.157 -4.386 5.080 1.00 0.00 C ATOM 0 H VAL A 75 1.404 -5.381 5.110 1.00 0.00 H new ATOM 0 HA VAL A 75 -0.794 -6.963 5.718 1.00 0.00 H new ATOM 0 HB VAL A 75 -0.216 -5.178 3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -2.652 -5.127 2.951 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -1.976 -6.757 2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -2.869 -6.363 4.212 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -1.642 -3.567 4.550 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -1.806 -4.733 5.884 1.00 0.00 H new ATOM 0 HG23 VAL A 75 -0.213 -4.038 5.500 1.00 0.00 H new ATOM 997 N VAL A 76 0.760 -7.829 2.903 1.00 0.00 N ATOM 998 CA VAL A 76 0.959 -8.916 1.943 1.00 0.00 C ATOM 999 C VAL A 76 1.327 -10.211 2.672 1.00 0.00 C ATOM 1000 O VAL A 76 0.853 -11.290 2.316 1.00 0.00 O ATOM 1001 CB VAL A 76 2.060 -8.563 0.911 1.00 0.00 C ATOM 1002 CG1 VAL A 76 2.198 -9.660 -0.132 1.00 0.00 C ATOM 1003 CG2 VAL A 76 1.762 -7.232 0.238 1.00 0.00 C ATOM 0 H VAL A 76 1.356 -7.017 2.743 1.00 0.00 H new ATOM 0 HA VAL A 76 0.021 -9.059 1.407 1.00 0.00 H new ATOM 0 HB VAL A 76 3.005 -8.477 1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 76 2.977 -9.389 -0.845 1.00 0.00 H new ATOM 0 HG12 VAL A 76 2.465 -10.596 0.358 1.00 0.00 H new ATOM 0 HG13 VAL A 76 1.251 -9.783 -0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 76 2.548 -7.004 -0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 76 0.803 -7.291 -0.277 1.00 0.00 H new ATOM 0 HG23 VAL A 76 1.721 -6.445 0.991 1.00 0.00 H new ATOM 1013 N VAL A 77 2.160 -10.087 3.711 1.00 0.00 N ATOM 1014 CA VAL A 77 2.577 -11.239 4.518 1.00 0.00 C ATOM 1015 C VAL A 77 1.372 -11.860 5.233 1.00 0.00 C ATOM 1016 O VAL A 77 1.288 -13.082 5.380 1.00 0.00 O ATOM 1017 CB VAL A 77 3.651 -10.836 5.558 1.00 0.00 C ATOM 1018 CG1 VAL A 77 3.829 -11.922 6.610 1.00 0.00 C ATOM 1019 CG2 VAL A 77 4.976 -10.543 4.872 1.00 0.00 C ATOM 0 H VAL A 77 2.559 -9.198 4.013 1.00 0.00 H new ATOM 0 HA VAL A 77 3.010 -11.976 3.841 1.00 0.00 H new ATOM 0 HB VAL A 77 3.309 -9.930 6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 77 4.589 -11.613 7.327 1.00 0.00 H new ATOM 0 HG12 VAL A 77 2.884 -12.084 7.129 1.00 0.00 H new ATOM 0 HG13 VAL A 77 4.141 -12.848 6.128 1.00 0.00 H new ATOM 0 HG21 VAL A 77 5.718 -10.262 5.619 1.00 0.00 H new ATOM 0 HG22 VAL A 77 5.315 -11.432 4.341 1.00 0.00 H new ATOM 0 HG23 VAL A 77 4.846 -9.725 4.164 1.00 0.00 H new ATOM 1029 N GLU A 78 0.438 -11.014 5.673 1.00 0.00 N ATOM 1030 CA GLU A 78 -0.765 -11.492 6.353 1.00 0.00 C ATOM 1031 C GLU A 78 -1.830 -11.926 5.336 1.00 0.00 C ATOM 1032 O GLU A 78 -2.556 -12.896 5.567 1.00 0.00 O ATOM 1033 CB GLU A 78 -1.327 -10.408 7.279 1.00 0.00 C ATOM 1034 CG GLU A 78 -1.850 -10.952 8.606 1.00 0.00 C ATOM 1035 CD GLU A 78 -3.225 -10.422 8.969 1.00 0.00 C ATOM 1036 OE1 GLU A 78 -3.413 -9.186 8.938 1.00 0.00 O ATOM 1037 OE2 GLU A 78 -4.111 -11.244 9.293 1.00 0.00 O ATOM 0 H GLU A 78 0.492 -10.001 5.571 1.00 0.00 H new ATOM 0 HA GLU A 78 -0.491 -12.358 6.956 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -0.548 -9.672 7.479 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -2.135 -9.886 6.766 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -1.889 -12.040 8.555 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -1.148 -10.695 9.399 1.00 0.00 H new ATOM 1044 N GLN A 79 -1.908 -11.197 4.216 1.00 0.00 N ATOM 1045 CA GLN A 79 -2.873 -11.481 3.145 1.00 0.00 C ATOM 1046 C GLN A 79 -2.929 -12.974 2.799 1.00 0.00 C ATOM 1047 O GLN A 79 -2.028 -13.507 2.149 1.00 0.00 O ATOM 1048 CB GLN A 79 -2.511 -10.670 1.895 1.00 0.00 C ATOM 1049 CG GLN A 79 -2.976 -9.223 1.953 1.00 0.00 C ATOM 1050 CD GLN A 79 -4.431 -9.055 1.564 1.00 0.00 C ATOM 1051 OE1 GLN A 79 -5.258 -8.657 2.379 1.00 0.00 O ATOM 1052 NE2 GLN A 79 -4.752 -9.363 0.317 1.00 0.00 N ATOM 0 H GLN A 79 -1.306 -10.396 4.026 1.00 0.00 H new ATOM 0 HA GLN A 79 -3.860 -11.191 3.505 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -1.430 -10.690 1.759 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -2.951 -11.150 1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -2.828 -8.839 2.963 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -2.356 -8.620 1.289 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -4.033 -9.690 -0.329 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -5.718 -9.273 0.002 1.00 0.00 H new