USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 402 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 20 THR OG1 : rot 22:sc= 0.0397 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 83:sc= 0.0526 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 44 TYR OH : rot 180:sc= -0.0105 USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -91:sc= 1.93 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.26) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 63 HIS : no HD1:sc= -1.96 K(o=-2,f=-0.58) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot -76:sc= -0.104 USER MOD Single : A 70 SER OG : rot 180:sc= -0.258 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 144:sc= -0.324 (180deg=-2.18!) USER MOD ----------------------------------------------------------------- ATOM 271 N THR A 20 -3.323 -7.226 1.294 1.00 0.00 N ATOM 272 CA THR A 20 -4.147 -6.098 0.879 1.00 0.00 C ATOM 273 C THR A 20 -3.784 -5.642 -0.530 1.00 0.00 C ATOM 274 O THR A 20 -2.739 -5.028 -0.745 1.00 0.00 O ATOM 275 CB THR A 20 -3.998 -4.908 1.846 1.00 0.00 C ATOM 276 OG1 THR A 20 -4.394 -5.297 3.166 1.00 0.00 O ATOM 277 CG2 THR A 20 -4.840 -3.728 1.386 1.00 0.00 C ATOM 0 HA THR A 20 -5.182 -6.440 0.892 1.00 0.00 H new ATOM 0 HB THR A 20 -2.951 -4.605 1.855 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.332 -6.271 3.253 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.718 -2.900 2.084 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.517 -3.416 0.393 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.889 -4.022 1.350 1.00 0.00 H new ATOM 285 N VAL A 21 -4.656 -5.944 -1.487 1.00 0.00 N ATOM 286 CA VAL A 21 -4.428 -5.563 -2.876 1.00 0.00 C ATOM 287 C VAL A 21 -5.473 -4.558 -3.348 1.00 0.00 C ATOM 288 O VAL A 21 -6.667 -4.722 -3.095 1.00 0.00 O ATOM 289 CB VAL A 21 -4.454 -6.790 -3.806 1.00 0.00 C ATOM 290 CG1 VAL A 21 -4.219 -6.372 -5.249 1.00 0.00 C ATOM 291 CG2 VAL A 21 -3.420 -7.815 -3.365 1.00 0.00 C ATOM 0 H VAL A 21 -5.526 -6.451 -1.326 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.440 -5.104 -2.921 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.440 -7.251 -3.742 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.241 -7.253 -5.891 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.000 -5.678 -5.559 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.247 -5.886 -5.333 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.452 -8.675 -4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.427 -7.367 -3.398 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.639 -8.138 -2.347 1.00 0.00 H new ATOM 301 N VAL A 22 -5.016 -3.518 -4.038 1.00 0.00 N ATOM 302 CA VAL A 22 -5.912 -2.486 -4.548 1.00 0.00 C ATOM 303 C VAL A 22 -5.884 -2.439 -6.071 1.00 0.00 C ATOM 304 O VAL A 22 -5.025 -3.052 -6.706 1.00 0.00 O ATOM 305 CB VAL A 22 -5.540 -1.097 -3.996 1.00 0.00 C ATOM 306 CG1 VAL A 22 -5.915 -0.989 -2.525 1.00 0.00 C ATOM 307 CG2 VAL A 22 -4.058 -0.823 -4.198 1.00 0.00 C ATOM 0 H VAL A 22 -4.031 -3.367 -4.257 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.917 -2.745 -4.213 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.104 -0.344 -4.546 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.645 -0.001 -2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.989 -1.139 -2.411 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.380 -1.750 -1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.813 0.163 -3.802 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.473 -1.580 -3.675 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.824 -0.855 -5.262 1.00 0.00 H new ATOM 317 N ILE A 23 -6.829 -1.708 -6.652 1.00 0.00 N ATOM 318 CA ILE A 23 -6.913 -1.580 -8.102 1.00 0.00 C ATOM 319 C ILE A 23 -7.062 -0.120 -8.517 1.00 0.00 C ATOM 320 O ILE A 23 -7.703 0.670 -7.825 1.00 0.00 O ATOM 321 CB ILE A 23 -8.094 -2.387 -8.672 1.00 0.00 C ATOM 322 CG1 ILE A 23 -8.121 -3.791 -8.063 1.00 0.00 C ATOM 323 CG2 ILE A 23 -8.000 -2.464 -10.188 1.00 0.00 C ATOM 324 CD1 ILE A 23 -8.874 -3.866 -6.753 1.00 0.00 C ATOM 0 H ILE A 23 -7.548 -1.195 -6.141 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.983 -1.978 -8.508 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.022 -1.879 -8.410 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.577 -4.479 -8.775 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.097 -4.129 -7.904 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.842 -3.038 -10.576 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.023 -1.457 -10.606 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.067 -2.952 -10.470 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.852 -4.890 -6.379 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.405 -3.204 -6.025 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.908 -3.559 -6.910 1.00 0.00 H new ATOM 336 N ALA A 24 -6.467 0.230 -9.653 1.00 0.00 N ATOM 337 CA ALA A 24 -6.537 1.594 -10.162 1.00 0.00 C ATOM 338 C ALA A 24 -7.764 1.787 -11.047 1.00 0.00 C ATOM 339 O ALA A 24 -7.999 1.014 -11.977 1.00 0.00 O ATOM 340 CB ALA A 24 -5.270 1.936 -10.932 1.00 0.00 C ATOM 0 H ALA A 24 -5.932 -0.412 -10.238 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.625 2.269 -9.311 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.336 2.958 -11.306 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.408 1.847 -10.271 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.157 1.249 -11.771 1.00 0.00 H new ATOM 346 N LEU A 25 -8.544 2.821 -10.753 1.00 0.00 N ATOM 347 CA LEU A 25 -9.748 3.116 -11.522 1.00 0.00 C ATOM 348 C LEU A 25 -9.397 3.777 -12.851 1.00 0.00 C ATOM 349 O LEU A 25 -9.990 3.469 -13.885 1.00 0.00 O ATOM 350 CB LEU A 25 -10.681 4.023 -10.718 1.00 0.00 C ATOM 351 CG LEU A 25 -11.116 3.495 -9.351 1.00 0.00 C ATOM 352 CD1 LEU A 25 -11.420 4.647 -8.406 1.00 0.00 C ATOM 353 CD2 LEU A 25 -12.328 2.585 -9.491 1.00 0.00 C ATOM 0 H LEU A 25 -8.364 3.470 -9.987 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.257 2.175 -11.729 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.186 4.983 -10.574 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.574 4.211 -11.314 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.296 2.913 -8.931 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.728 4.252 -7.438 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.527 5.260 -8.280 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.223 5.256 -8.821 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.623 2.219 -8.508 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.153 3.143 -9.933 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.077 1.740 -10.132 1.00 0.00 H new ATOM 365 N TYR A 26 -8.429 4.686 -12.816 1.00 0.00 N ATOM 366 CA TYR A 26 -7.999 5.392 -14.017 1.00 0.00 C ATOM 367 C TYR A 26 -6.481 5.344 -14.163 1.00 0.00 C ATOM 368 O TYR A 26 -5.762 5.063 -13.204 1.00 0.00 O ATOM 369 CB TYR A 26 -8.473 6.846 -13.977 1.00 0.00 C ATOM 370 CG TYR A 26 -9.831 7.022 -13.337 1.00 0.00 C ATOM 371 CD1 TYR A 26 -9.962 7.138 -11.959 1.00 0.00 C ATOM 372 CD2 TYR A 26 -10.984 7.075 -14.111 1.00 0.00 C ATOM 373 CE1 TYR A 26 -11.201 7.298 -11.370 1.00 0.00 C ATOM 374 CE2 TYR A 26 -12.227 7.237 -13.531 1.00 0.00 C ATOM 375 CZ TYR A 26 -12.331 7.348 -12.160 1.00 0.00 C ATOM 376 OH TYR A 26 -13.567 7.509 -11.577 1.00 0.00 O ATOM 0 H TYR A 26 -7.927 4.951 -11.969 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.445 4.895 -14.879 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.743 7.443 -13.430 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -8.506 7.237 -14.994 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.080 7.102 -11.337 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.907 6.988 -15.185 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.285 7.384 -10.297 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -13.113 7.277 -14.148 1.00 0.00 H new ATOM 0 HH TYR A 26 -14.257 7.525 -12.273 1.00 0.00 H new ATOM 386 N ASP A 27 -6.001 5.620 -15.370 1.00 0.00 N ATOM 387 CA ASP A 27 -4.568 5.611 -15.644 1.00 0.00 C ATOM 388 C ASP A 27 -3.906 6.880 -15.117 1.00 0.00 C ATOM 389 O ASP A 27 -4.170 7.979 -15.606 1.00 0.00 O ATOM 390 CB ASP A 27 -4.315 5.475 -17.146 1.00 0.00 C ATOM 391 CG ASP A 27 -5.166 4.392 -17.781 1.00 0.00 C ATOM 392 OD1 ASP A 27 -6.338 4.674 -18.109 1.00 0.00 O ATOM 393 OD2 ASP A 27 -4.660 3.263 -17.950 1.00 0.00 O ATOM 0 H ASP A 27 -6.583 5.853 -16.175 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.131 4.755 -15.131 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.521 6.428 -17.634 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.262 5.251 -17.315 1.00 0.00 H new ATOM 398 N TYR A 28 -3.047 6.721 -14.116 1.00 0.00 N ATOM 399 CA TYR A 28 -2.350 7.855 -13.520 1.00 0.00 C ATOM 400 C TYR A 28 -0.934 7.977 -14.076 1.00 0.00 C ATOM 401 O TYR A 28 -0.206 6.989 -14.171 1.00 0.00 O ATOM 402 CB TYR A 28 -2.302 7.708 -11.999 1.00 0.00 C ATOM 403 CG TYR A 28 -1.485 8.780 -11.312 1.00 0.00 C ATOM 404 CD1 TYR A 28 -2.041 10.017 -11.010 1.00 0.00 C ATOM 405 CD2 TYR A 28 -0.159 8.555 -10.966 1.00 0.00 C ATOM 406 CE1 TYR A 28 -1.298 10.999 -10.384 1.00 0.00 C ATOM 407 CE2 TYR A 28 0.591 9.531 -10.338 1.00 0.00 C ATOM 408 CZ TYR A 28 0.017 10.751 -10.049 1.00 0.00 C ATOM 409 OH TYR A 28 0.759 11.727 -9.424 1.00 0.00 O ATOM 0 H TYR A 28 -2.817 5.818 -13.700 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.900 8.762 -13.773 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.319 7.732 -11.608 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.887 6.731 -11.750 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.071 10.214 -11.269 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.294 7.601 -11.192 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.744 11.956 -10.158 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.621 9.339 -10.075 1.00 0.00 H new ATOM 0 HH TYR A 28 0.581 11.706 -8.460 1.00 0.00 H new ATOM 507 N GLU A 35 7.091 9.234 -7.937 1.00 0.00 N ATOM 508 CA GLU A 35 5.697 8.837 -8.095 1.00 0.00 C ATOM 509 C GLU A 35 5.550 7.793 -9.198 1.00 0.00 C ATOM 510 O GLU A 35 6.149 7.914 -10.267 1.00 0.00 O ATOM 511 CB GLU A 35 4.829 10.056 -8.413 1.00 0.00 C ATOM 512 CG GLU A 35 4.406 10.840 -7.181 1.00 0.00 C ATOM 513 CD GLU A 35 5.524 11.701 -6.626 1.00 0.00 C ATOM 514 OE1 GLU A 35 6.259 12.311 -7.430 1.00 0.00 O ATOM 515 OE2 GLU A 35 5.662 11.766 -5.387 1.00 0.00 O ATOM 0 HA GLU A 35 5.363 8.397 -7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.378 10.717 -9.084 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.938 9.728 -8.948 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.555 11.473 -7.432 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.070 10.146 -6.411 1.00 0.00 H new ATOM 522 N LEU A 36 4.749 6.767 -8.930 1.00 0.00 N ATOM 523 CA LEU A 36 4.523 5.700 -9.899 1.00 0.00 C ATOM 524 C LEU A 36 3.254 5.957 -10.706 1.00 0.00 C ATOM 525 O LEU A 36 2.277 6.498 -10.189 1.00 0.00 O ATOM 526 CB LEU A 36 4.422 4.350 -9.186 1.00 0.00 C ATOM 527 CG LEU A 36 4.138 3.140 -10.077 1.00 0.00 C ATOM 528 CD1 LEU A 36 5.431 2.588 -10.656 1.00 0.00 C ATOM 529 CD2 LEU A 36 3.399 2.064 -9.295 1.00 0.00 C ATOM 0 H LEU A 36 4.246 6.652 -8.050 1.00 0.00 H new ATOM 0 HA LEU A 36 5.370 5.680 -10.585 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.356 4.172 -8.653 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.634 4.416 -8.435 1.00 0.00 H new ATOM 0 HG LEU A 36 3.503 3.462 -10.903 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.209 1.728 -11.287 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.921 3.358 -11.252 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.092 2.282 -9.845 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.205 1.210 -9.945 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.009 1.745 -8.449 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.453 2.464 -8.930 1.00 0.00 H new ATOM 541 N ALA A 37 3.277 5.565 -11.975 1.00 0.00 N ATOM 542 CA ALA A 37 2.128 5.749 -12.852 1.00 0.00 C ATOM 543 C ALA A 37 1.231 4.515 -12.849 1.00 0.00 C ATOM 544 O ALA A 37 1.555 3.499 -13.465 1.00 0.00 O ATOM 545 CB ALA A 37 2.589 6.065 -14.268 1.00 0.00 C ATOM 0 H ALA A 37 4.079 5.118 -12.419 1.00 0.00 H new ATOM 0 HA ALA A 37 1.546 6.590 -12.475 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.720 6.200 -14.912 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.182 6.980 -14.262 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.196 5.242 -14.645 1.00 0.00 H new ATOM 551 N LEU A 38 0.104 4.611 -12.152 1.00 0.00 N ATOM 552 CA LEU A 38 -0.839 3.502 -12.069 1.00 0.00 C ATOM 553 C LEU A 38 -1.321 3.090 -13.456 1.00 0.00 C ATOM 554 O LEU A 38 -1.042 3.766 -14.447 1.00 0.00 O ATOM 555 CB LEU A 38 -2.035 3.888 -11.196 1.00 0.00 C ATOM 556 CG LEU A 38 -1.755 4.030 -9.699 1.00 0.00 C ATOM 557 CD1 LEU A 38 -2.949 4.649 -8.989 1.00 0.00 C ATOM 558 CD2 LEU A 38 -1.413 2.678 -9.090 1.00 0.00 C ATOM 0 H LEU A 38 -0.178 5.445 -11.637 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.324 2.654 -11.617 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.436 4.833 -11.562 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.814 3.138 -11.330 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.898 4.692 -9.570 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.731 4.742 -7.925 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.149 5.636 -9.406 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.824 4.013 -9.126 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.217 2.798 -8.025 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.250 1.994 -9.230 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.527 2.272 -9.579 1.00 0.00 H new ATOM 570 N ARG A 39 -2.046 1.978 -13.520 1.00 0.00 N ATOM 571 CA ARG A 39 -2.567 1.477 -14.786 1.00 0.00 C ATOM 572 C ARG A 39 -4.038 1.092 -14.654 1.00 0.00 C ATOM 573 O ARG A 39 -4.441 0.468 -13.672 1.00 0.00 O ATOM 574 CB ARG A 39 -1.753 0.270 -15.255 1.00 0.00 C ATOM 575 CG ARG A 39 -1.777 0.067 -16.761 1.00 0.00 C ATOM 576 CD ARG A 39 -2.933 -0.825 -17.185 1.00 0.00 C ATOM 577 NE ARG A 39 -3.414 -0.499 -18.525 1.00 0.00 N ATOM 578 CZ ARG A 39 -2.775 -0.842 -19.638 1.00 0.00 C ATOM 579 NH1 ARG A 39 -1.636 -1.517 -19.572 1.00 0.00 N ATOM 580 NH2 ARG A 39 -3.276 -0.509 -20.821 1.00 0.00 N ATOM 0 H ARG A 39 -2.286 1.407 -12.710 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.482 2.273 -15.526 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.720 0.391 -14.930 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.137 -0.627 -14.770 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.861 1.033 -17.258 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.836 -0.377 -17.084 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.615 -1.867 -17.158 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.751 -0.722 -16.472 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.288 0.020 -18.611 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.248 -1.775 -18.665 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.148 -1.779 -20.429 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.152 0.011 -20.876 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.785 -0.773 -21.675 1.00 0.00 H new ATOM 594 N ARG A 40 -4.834 1.469 -15.649 1.00 0.00 N ATOM 595 CA ARG A 40 -6.260 1.165 -15.644 1.00 0.00 C ATOM 596 C ARG A 40 -6.494 -0.343 -15.621 1.00 0.00 C ATOM 597 O ARG A 40 -5.920 -1.082 -16.419 1.00 0.00 O ATOM 598 CB ARG A 40 -6.939 1.778 -16.870 1.00 0.00 C ATOM 599 CG ARG A 40 -8.439 1.540 -16.919 1.00 0.00 C ATOM 600 CD ARG A 40 -9.130 2.527 -17.845 1.00 0.00 C ATOM 601 NE ARG A 40 -10.394 2.005 -18.357 1.00 0.00 N ATOM 602 CZ ARG A 40 -10.480 1.158 -19.378 1.00 0.00 C ATOM 603 NH1 ARG A 40 -9.381 0.741 -19.991 1.00 0.00 N ATOM 604 NH2 ARG A 40 -11.667 0.728 -19.786 1.00 0.00 N ATOM 0 H ARG A 40 -4.516 1.985 -16.469 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.695 1.597 -14.743 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.750 2.851 -16.881 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.485 1.365 -17.771 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.636 0.523 -17.258 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.855 1.628 -15.916 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.313 3.459 -17.310 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.471 2.763 -18.680 1.00 0.00 H new ATOM 0 HE ARG A 40 -11.258 2.307 -17.907 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.467 1.070 -19.679 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.449 0.091 -20.774 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -12.514 1.047 -19.316 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.732 0.078 -20.569 1.00 0.00 H new ATOM 618 N ASN A 41 -7.340 -0.791 -14.699 1.00 0.00 N ATOM 619 CA ASN A 41 -7.650 -2.210 -14.571 1.00 0.00 C ATOM 620 C ASN A 41 -6.397 -3.011 -14.229 1.00 0.00 C ATOM 621 O ASN A 41 -6.072 -3.990 -14.900 1.00 0.00 O ATOM 622 CB ASN A 41 -8.268 -2.738 -15.867 1.00 0.00 C ATOM 623 CG ASN A 41 -9.604 -2.092 -16.176 1.00 0.00 C ATOM 624 OD1 ASN A 41 -10.262 -1.547 -15.289 1.00 0.00 O ATOM 625 ND2 ASN A 41 -10.013 -2.150 -17.438 1.00 0.00 N ATOM 0 H ASN A 41 -7.823 -0.192 -14.030 1.00 0.00 H new ATOM 0 HA ASN A 41 -8.369 -2.328 -13.760 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.581 -2.558 -16.694 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.399 -3.817 -15.790 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -10.905 -1.733 -17.705 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.435 -2.612 -18.141 1.00 0.00 H new ATOM 632 N GLU A 42 -5.699 -2.588 -13.179 1.00 0.00 N ATOM 633 CA GLU A 42 -4.482 -3.266 -12.748 1.00 0.00 C ATOM 634 C GLU A 42 -4.345 -3.225 -11.229 1.00 0.00 C ATOM 635 O GLU A 42 -4.467 -2.166 -10.614 1.00 0.00 O ATOM 636 CB GLU A 42 -3.256 -2.624 -13.400 1.00 0.00 C ATOM 637 CG GLU A 42 -2.888 -3.237 -14.741 1.00 0.00 C ATOM 638 CD GLU A 42 -2.196 -4.579 -14.599 1.00 0.00 C ATOM 639 OE1 GLU A 42 -1.080 -4.613 -14.039 1.00 0.00 O ATOM 640 OE2 GLU A 42 -2.769 -5.593 -15.047 1.00 0.00 O ATOM 0 H GLU A 42 -5.955 -1.780 -12.612 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.547 -4.308 -13.061 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.443 -1.559 -13.536 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.406 -2.714 -12.723 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.790 -3.359 -15.340 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.236 -2.552 -15.283 1.00 0.00 H new ATOM 647 N GLU A 43 -4.091 -4.385 -10.632 1.00 0.00 N ATOM 648 CA GLU A 43 -3.939 -4.481 -9.185 1.00 0.00 C ATOM 649 C GLU A 43 -2.557 -4.000 -8.750 1.00 0.00 C ATOM 650 O GLU A 43 -1.637 -3.905 -9.562 1.00 0.00 O ATOM 651 CB GLU A 43 -4.158 -5.922 -8.721 1.00 0.00 C ATOM 652 CG GLU A 43 -5.518 -6.484 -9.101 1.00 0.00 C ATOM 653 CD GLU A 43 -5.531 -7.090 -10.491 1.00 0.00 C ATOM 654 OE1 GLU A 43 -4.844 -8.112 -10.699 1.00 0.00 O ATOM 655 OE2 GLU A 43 -6.230 -6.543 -11.369 1.00 0.00 O ATOM 0 H GLU A 43 -3.986 -5.270 -11.127 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.690 -3.840 -8.724 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.380 -6.555 -9.149 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.045 -5.967 -7.638 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.809 -7.243 -8.375 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.263 -5.690 -9.048 1.00 0.00 H new ATOM 662 N TYR A 44 -2.421 -3.697 -7.464 1.00 0.00 N ATOM 663 CA TYR A 44 -1.153 -3.223 -6.921 1.00 0.00 C ATOM 664 C TYR A 44 -1.025 -3.582 -5.443 1.00 0.00 C ATOM 665 O TYR A 44 -1.913 -3.288 -4.642 1.00 0.00 O ATOM 666 CB TYR A 44 -1.031 -1.709 -7.101 1.00 0.00 C ATOM 667 CG TYR A 44 -0.827 -1.286 -8.538 1.00 0.00 C ATOM 668 CD1 TYR A 44 -1.903 -1.185 -9.413 1.00 0.00 C ATOM 669 CD2 TYR A 44 0.440 -0.987 -9.022 1.00 0.00 C ATOM 670 CE1 TYR A 44 -1.721 -0.799 -10.727 1.00 0.00 C ATOM 671 CE2 TYR A 44 0.631 -0.599 -10.334 1.00 0.00 C ATOM 672 CZ TYR A 44 -0.453 -0.506 -11.182 1.00 0.00 C ATOM 673 OH TYR A 44 -0.267 -0.121 -12.490 1.00 0.00 O ATOM 0 H TYR A 44 -3.172 -3.771 -6.778 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.347 -3.714 -7.467 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.932 -1.232 -6.715 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.196 -1.346 -6.502 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.898 -1.412 -9.059 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.291 -1.059 -8.361 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.567 -0.727 -11.394 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.623 -0.370 -10.694 1.00 0.00 H new ATOM 0 HH TYR A 44 0.685 0.050 -12.649 1.00 0.00 H new ATOM 683 N CYS A 45 0.086 -4.219 -5.090 1.00 0.00 N ATOM 684 CA CYS A 45 0.331 -4.620 -3.709 1.00 0.00 C ATOM 685 C CYS A 45 0.681 -3.411 -2.847 1.00 0.00 C ATOM 686 O CYS A 45 1.648 -2.699 -3.119 1.00 0.00 O ATOM 687 CB CYS A 45 1.461 -5.648 -3.648 1.00 0.00 C ATOM 688 SG CYS A 45 0.918 -7.357 -3.883 1.00 0.00 S ATOM 0 H CYS A 45 0.831 -4.469 -5.740 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.582 -5.070 -3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.200 -5.405 -4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.960 -5.566 -2.683 1.00 0.00 H new ATOM 0 HG CYS A 45 1.945 -8.152 -3.817 1.00 0.00 H new ATOM 694 N LEU A 46 -0.114 -3.184 -1.807 1.00 0.00 N ATOM 695 CA LEU A 46 0.110 -2.060 -0.904 1.00 0.00 C ATOM 696 C LEU A 46 1.372 -2.271 -0.074 1.00 0.00 C ATOM 697 O LEU A 46 1.499 -3.265 0.641 1.00 0.00 O ATOM 698 CB LEU A 46 -1.096 -1.874 0.019 1.00 0.00 C ATOM 699 CG LEU A 46 -1.044 -0.665 0.954 1.00 0.00 C ATOM 700 CD1 LEU A 46 -1.182 0.627 0.164 1.00 0.00 C ATOM 701 CD2 LEU A 46 -2.133 -0.764 2.013 1.00 0.00 C ATOM 0 H LEU A 46 -0.919 -3.763 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 46 0.240 -1.162 -1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.991 -1.793 -0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.206 -2.773 0.625 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.076 -0.658 1.455 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.143 1.476 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.367 0.702 -0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.135 0.630 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.082 0.104 2.670 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.109 -0.796 1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.989 -1.672 2.599 1.00 0.00 H new ATOM 713 N LEU A 47 2.303 -1.328 -0.174 1.00 0.00 N ATOM 714 CA LEU A 47 3.556 -1.409 0.570 1.00 0.00 C ATOM 715 C LEU A 47 3.434 -0.709 1.920 1.00 0.00 C ATOM 716 O LEU A 47 3.739 -1.291 2.961 1.00 0.00 O ATOM 717 CB LEU A 47 4.693 -0.784 -0.240 1.00 0.00 C ATOM 718 CG LEU A 47 5.006 -1.449 -1.582 1.00 0.00 C ATOM 719 CD1 LEU A 47 6.064 -0.658 -2.336 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.460 -2.886 -1.372 1.00 0.00 C ATOM 0 H LEU A 47 2.214 -0.499 -0.762 1.00 0.00 H new ATOM 0 HA LEU A 47 3.778 -2.461 0.746 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.449 0.262 -0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.597 -0.798 0.369 1.00 0.00 H new ATOM 0 HG LEU A 47 4.095 -1.461 -2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.274 -1.146 -3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.701 0.353 -2.519 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.977 -0.614 -1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.678 -3.343 -2.337 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.358 -2.897 -0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.670 -3.448 -0.875 1.00 0.00 H new ATOM 732 N ASP A 48 2.985 0.541 1.894 1.00 0.00 N ATOM 733 CA ASP A 48 2.820 1.319 3.116 1.00 0.00 C ATOM 734 C ASP A 48 2.027 2.594 2.845 1.00 0.00 C ATOM 735 O ASP A 48 2.433 3.429 2.037 1.00 0.00 O ATOM 736 CB ASP A 48 4.184 1.669 3.712 1.00 0.00 C ATOM 737 CG ASP A 48 4.102 2.009 5.187 1.00 0.00 C ATOM 738 OD1 ASP A 48 3.097 2.626 5.599 1.00 0.00 O ATOM 739 OD2 ASP A 48 5.042 1.656 5.930 1.00 0.00 O ATOM 0 H ASP A 48 2.729 1.037 1.040 1.00 0.00 H new ATOM 0 HA ASP A 48 2.265 0.712 3.831 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.864 0.829 3.573 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.608 2.515 3.170 1.00 0.00 H new ATOM 744 N SER A 49 0.894 2.737 3.525 1.00 0.00 N ATOM 745 CA SER A 49 0.042 3.907 3.354 1.00 0.00 C ATOM 746 C SER A 49 0.495 5.046 4.262 1.00 0.00 C ATOM 747 O SER A 49 -0.325 5.800 4.787 1.00 0.00 O ATOM 748 CB SER A 49 -1.416 3.551 3.652 1.00 0.00 C ATOM 749 OG SER A 49 -2.080 3.099 2.485 1.00 0.00 O ATOM 0 H SER A 49 0.545 2.056 4.200 1.00 0.00 H new ATOM 0 HA SER A 49 0.123 4.237 2.318 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.455 2.777 4.419 1.00 0.00 H new ATOM 0 HB3 SER A 49 -1.932 4.424 4.053 1.00 0.00 H new ATOM 0 HG SER A 49 -2.492 3.861 2.027 1.00 0.00 H new ATOM 755 N SER A 50 1.806 5.165 4.443 1.00 0.00 N ATOM 756 CA SER A 50 2.370 6.209 5.290 1.00 0.00 C ATOM 757 C SER A 50 1.568 7.501 5.167 1.00 0.00 C ATOM 758 O SER A 50 1.254 8.147 6.166 1.00 0.00 O ATOM 759 CB SER A 50 3.831 6.465 4.917 1.00 0.00 C ATOM 760 OG SER A 50 4.613 5.295 5.084 1.00 0.00 O ATOM 0 H SER A 50 2.498 4.551 4.014 1.00 0.00 H new ATOM 0 HA SER A 50 2.321 5.868 6.324 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.892 6.802 3.882 1.00 0.00 H new ATOM 0 HB3 SER A 50 4.233 7.266 5.537 1.00 0.00 H new ATOM 0 HG SER A 50 5.542 5.485 4.837 1.00 0.00 H new ATOM 766 N GLU A 51 1.241 7.871 3.932 1.00 0.00 N ATOM 767 CA GLU A 51 0.476 9.087 3.678 1.00 0.00 C ATOM 768 C GLU A 51 -0.994 8.763 3.430 1.00 0.00 C ATOM 769 O GLU A 51 -1.355 7.609 3.195 1.00 0.00 O ATOM 770 CB GLU A 51 1.054 9.837 2.475 1.00 0.00 C ATOM 771 CG GLU A 51 2.130 10.843 2.845 1.00 0.00 C ATOM 772 CD GLU A 51 2.486 11.766 1.696 1.00 0.00 C ATOM 773 OE1 GLU A 51 1.806 12.802 1.536 1.00 0.00 O ATOM 774 OE2 GLU A 51 3.443 11.453 0.957 1.00 0.00 O ATOM 0 H GLU A 51 1.493 7.347 3.094 1.00 0.00 H new ATOM 0 HA GLU A 51 0.546 9.721 4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.470 9.115 1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.246 10.355 1.958 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.790 11.438 3.692 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.024 10.310 3.169 1.00 0.00 H new ATOM 781 N ILE A 52 -1.838 9.788 3.485 1.00 0.00 N ATOM 782 CA ILE A 52 -3.268 9.613 3.267 1.00 0.00 C ATOM 783 C ILE A 52 -3.601 9.612 1.779 1.00 0.00 C ATOM 784 O ILE A 52 -3.946 8.577 1.209 1.00 0.00 O ATOM 785 CB ILE A 52 -4.083 10.718 3.964 1.00 0.00 C ATOM 786 CG1 ILE A 52 -3.784 10.734 5.464 1.00 0.00 C ATOM 787 CG2 ILE A 52 -5.571 10.514 3.717 1.00 0.00 C ATOM 788 CD1 ILE A 52 -2.664 11.675 5.847 1.00 0.00 C ATOM 0 H ILE A 52 -1.556 10.749 3.679 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.537 8.649 3.697 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.793 11.682 3.545 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.687 11.019 6.003 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.526 9.725 5.786 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -6.134 11.303 4.216 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.770 10.548 2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -5.876 9.545 4.112 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -2.507 11.634 6.925 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.748 11.378 5.336 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.928 12.692 5.557 1.00 0.00 H new ATOM 800 N HIS A 53 -3.493 10.781 1.154 1.00 0.00 N ATOM 801 CA HIS A 53 -3.781 10.915 -0.270 1.00 0.00 C ATOM 802 C HIS A 53 -2.826 10.063 -1.100 1.00 0.00 C ATOM 803 O HIS A 53 -3.237 9.403 -2.054 1.00 0.00 O ATOM 804 CB HIS A 53 -3.678 12.380 -0.696 1.00 0.00 C ATOM 805 CG HIS A 53 -4.120 13.344 0.361 1.00 0.00 C ATOM 806 ND1 HIS A 53 -5.424 13.432 0.801 1.00 0.00 N ATOM 807 CD2 HIS A 53 -3.423 14.264 1.067 1.00 0.00 C ATOM 808 CE1 HIS A 53 -5.510 14.366 1.732 1.00 0.00 C ATOM 809 NE2 HIS A 53 -4.309 14.886 1.912 1.00 0.00 N ATOM 0 H HIS A 53 -3.209 11.648 1.611 1.00 0.00 H new ATOM 0 HA HIS A 53 -4.798 10.564 -0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -2.645 12.599 -0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.282 12.533 -1.591 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.366 14.471 0.982 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -6.409 14.655 2.256 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -4.077 15.629 2.571 1.00 0.00 H new ATOM 818 N TRP A 54 -1.550 10.082 -0.730 1.00 0.00 N ATOM 819 CA TRP A 54 -0.537 9.311 -1.441 1.00 0.00 C ATOM 820 C TRP A 54 -0.275 7.981 -0.743 1.00 0.00 C ATOM 821 O TRP A 54 0.151 7.949 0.411 1.00 0.00 O ATOM 822 CB TRP A 54 0.763 10.111 -1.545 1.00 0.00 C ATOM 823 CG TRP A 54 0.582 11.459 -2.174 1.00 0.00 C ATOM 824 CD1 TRP A 54 0.622 12.670 -1.545 1.00 0.00 C ATOM 825 CD2 TRP A 54 0.329 11.732 -3.557 1.00 0.00 C ATOM 826 NE1 TRP A 54 0.411 13.680 -2.452 1.00 0.00 N ATOM 827 CE2 TRP A 54 0.229 13.131 -3.694 1.00 0.00 C ATOM 828 CE3 TRP A 54 0.180 10.932 -4.693 1.00 0.00 C ATOM 829 CZ2 TRP A 54 -0.014 13.743 -4.921 1.00 0.00 C ATOM 830 CZ3 TRP A 54 -0.061 11.541 -5.910 1.00 0.00 C ATOM 831 CH2 TRP A 54 -0.156 12.935 -6.016 1.00 0.00 C ATOM 0 H TRP A 54 -1.193 10.623 0.058 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.911 9.106 -2.444 1.00 0.00 H new ATOM 0 HB2 TRP A 54 1.184 10.237 -0.548 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.487 9.541 -2.127 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.794 12.813 -0.488 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.393 14.677 -2.236 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.252 9.857 -4.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -0.088 14.817 -5.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.178 10.932 -6.794 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.345 13.381 -6.981 1.00 0.00 H new ATOM 842 N TRP A 55 -0.532 6.887 -1.450 1.00 0.00 N ATOM 843 CA TRP A 55 -0.324 5.553 -0.897 1.00 0.00 C ATOM 844 C TRP A 55 0.798 4.828 -1.632 1.00 0.00 C ATOM 845 O TRP A 55 0.900 4.903 -2.856 1.00 0.00 O ATOM 846 CB TRP A 55 -1.614 4.737 -0.979 1.00 0.00 C ATOM 847 CG TRP A 55 -2.505 4.913 0.214 1.00 0.00 C ATOM 848 CD1 TRP A 55 -2.357 5.824 1.221 1.00 0.00 C ATOM 849 CD2 TRP A 55 -3.680 4.156 0.525 1.00 0.00 C ATOM 850 NE1 TRP A 55 -3.369 5.679 2.138 1.00 0.00 N ATOM 851 CE2 TRP A 55 -4.195 4.664 1.734 1.00 0.00 C ATOM 852 CE3 TRP A 55 -4.350 3.102 -0.102 1.00 0.00 C ATOM 853 CZ2 TRP A 55 -5.345 4.150 2.327 1.00 0.00 C ATOM 854 CZ3 TRP A 55 -5.491 2.593 0.488 1.00 0.00 C ATOM 855 CH2 TRP A 55 -5.980 3.118 1.692 1.00 0.00 C ATOM 0 H TRP A 55 -0.885 6.897 -2.407 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.037 5.662 0.149 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.161 5.024 -1.877 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.362 3.682 -1.083 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -1.561 6.551 1.286 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.487 6.237 2.984 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -3.982 2.693 -1.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.722 4.552 3.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.015 1.777 0.013 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -6.876 2.700 2.127 1.00 0.00 H new ATOM 866 N ARG A 56 1.638 4.128 -0.877 1.00 0.00 N ATOM 867 CA ARG A 56 2.754 3.390 -1.458 1.00 0.00 C ATOM 868 C ARG A 56 2.314 1.997 -1.898 1.00 0.00 C ATOM 869 O ARG A 56 1.807 1.212 -1.097 1.00 0.00 O ATOM 870 CB ARG A 56 3.900 3.280 -0.451 1.00 0.00 C ATOM 871 CG ARG A 56 5.220 2.857 -1.074 1.00 0.00 C ATOM 872 CD ARG A 56 6.361 2.937 -0.071 1.00 0.00 C ATOM 873 NE ARG A 56 6.509 1.700 0.689 1.00 0.00 N ATOM 874 CZ ARG A 56 7.637 1.337 1.290 1.00 0.00 C ATOM 875 NH1 ARG A 56 8.709 2.114 1.219 1.00 0.00 N ATOM 876 NH2 ARG A 56 7.694 0.195 1.964 1.00 0.00 N ATOM 0 H ARG A 56 1.567 4.056 0.138 1.00 0.00 H new ATOM 0 HA ARG A 56 3.101 3.937 -2.335 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.033 4.243 0.042 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.626 2.562 0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.136 1.837 -1.450 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.441 3.495 -1.930 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.291 3.153 -0.597 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.183 3.765 0.615 1.00 0.00 H new ATOM 0 HE ARG A 56 5.702 1.080 0.763 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.669 2.992 0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.574 1.833 1.681 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.871 -0.405 2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.561 -0.082 2.425 1.00 0.00 H new ATOM 890 N VAL A 57 2.511 1.697 -3.178 1.00 0.00 N ATOM 891 CA VAL A 57 2.135 0.399 -3.726 1.00 0.00 C ATOM 892 C VAL A 57 3.148 -0.074 -4.763 1.00 0.00 C ATOM 893 O VAL A 57 3.963 0.709 -5.250 1.00 0.00 O ATOM 894 CB VAL A 57 0.738 0.446 -4.373 1.00 0.00 C ATOM 895 CG1 VAL A 57 -0.293 0.958 -3.380 1.00 0.00 C ATOM 896 CG2 VAL A 57 0.760 1.309 -5.625 1.00 0.00 C ATOM 0 H VAL A 57 2.929 2.335 -3.855 1.00 0.00 H new ATOM 0 HA VAL A 57 2.118 -0.303 -2.893 1.00 0.00 H new ATOM 0 HB VAL A 57 0.456 -0.566 -4.663 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.274 0.984 -3.855 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.326 0.295 -2.515 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.019 1.962 -3.057 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.235 1.331 -6.069 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.063 2.323 -5.363 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.468 0.893 -6.342 1.00 0.00 H new ATOM 906 N GLN A 58 3.090 -1.360 -5.095 1.00 0.00 N ATOM 907 CA GLN A 58 4.003 -1.937 -6.074 1.00 0.00 C ATOM 908 C GLN A 58 3.234 -2.656 -7.178 1.00 0.00 C ATOM 909 O GLN A 58 2.224 -3.310 -6.919 1.00 0.00 O ATOM 910 CB GLN A 58 4.968 -2.909 -5.392 1.00 0.00 C ATOM 911 CG GLN A 58 5.907 -3.612 -6.359 1.00 0.00 C ATOM 912 CD GLN A 58 6.933 -4.476 -5.652 1.00 0.00 C ATOM 913 OE1 GLN A 58 6.700 -5.659 -5.404 1.00 0.00 O ATOM 914 NE2 GLN A 58 8.077 -3.887 -5.322 1.00 0.00 N ATOM 0 H GLN A 58 2.421 -2.021 -4.701 1.00 0.00 H new ATOM 0 HA GLN A 58 4.574 -1.125 -6.524 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.559 -2.365 -4.656 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.392 -3.658 -4.848 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.324 -4.231 -7.040 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.421 -2.867 -6.966 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.228 -2.904 -5.547 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.805 -4.418 -4.844 1.00 0.00 H new ATOM 923 N ASP A 59 3.718 -2.529 -8.408 1.00 0.00 N ATOM 924 CA ASP A 59 3.077 -3.167 -9.552 1.00 0.00 C ATOM 925 C ASP A 59 3.367 -4.665 -9.572 1.00 0.00 C ATOM 926 O ASP A 59 4.183 -5.159 -8.795 1.00 0.00 O ATOM 927 CB ASP A 59 3.554 -2.525 -10.855 1.00 0.00 C ATOM 928 CG ASP A 59 2.654 -2.858 -12.029 1.00 0.00 C ATOM 929 OD1 ASP A 59 1.460 -3.143 -11.798 1.00 0.00 O ATOM 930 OD2 ASP A 59 3.143 -2.836 -13.178 1.00 0.00 O ATOM 0 H ASP A 59 4.553 -1.990 -8.639 1.00 0.00 H new ATOM 0 HA ASP A 59 2.000 -3.025 -9.460 1.00 0.00 H new ATOM 0 HB2 ASP A 59 3.596 -1.443 -10.729 1.00 0.00 H new ATOM 0 HB3 ASP A 59 4.568 -2.861 -11.072 1.00 0.00 H new ATOM 935 N ARG A 60 2.691 -5.381 -10.465 1.00 0.00 N ATOM 936 CA ARG A 60 2.875 -6.822 -10.584 1.00 0.00 C ATOM 937 C ARG A 60 4.271 -7.151 -11.104 1.00 0.00 C ATOM 938 O ARG A 60 4.881 -8.137 -10.692 1.00 0.00 O ATOM 939 CB ARG A 60 1.819 -7.417 -11.518 1.00 0.00 C ATOM 940 CG ARG A 60 2.096 -8.858 -11.912 1.00 0.00 C ATOM 941 CD ARG A 60 0.852 -9.531 -12.472 1.00 0.00 C ATOM 942 NE ARG A 60 1.122 -10.897 -12.915 1.00 0.00 N ATOM 943 CZ ARG A 60 1.356 -11.906 -12.083 1.00 0.00 C ATOM 944 NH1 ARG A 60 1.354 -11.704 -10.773 1.00 0.00 N ATOM 945 NH2 ARG A 60 1.593 -13.121 -12.563 1.00 0.00 N ATOM 0 H ARG A 60 2.012 -4.987 -11.116 1.00 0.00 H new ATOM 0 HA ARG A 60 2.762 -7.260 -9.592 1.00 0.00 H new ATOM 0 HB2 ARG A 60 0.845 -7.363 -11.032 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.759 -6.808 -12.420 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.892 -8.886 -12.656 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.451 -9.412 -11.043 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.073 -9.544 -11.710 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.469 -8.947 -13.309 1.00 0.00 H new ATOM 0 HE ARG A 60 1.131 -11.086 -13.917 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.172 -10.772 -10.401 1.00 0.00 H new ATOM 0 HH12 ARG A 60 1.534 -12.481 -10.137 1.00 0.00 H new ATOM 0 HH21 ARG A 60 1.595 -13.280 -13.571 1.00 0.00 H new ATOM 0 HH22 ARG A 60 1.773 -13.896 -11.924 1.00 0.00 H new ATOM 959 N ASN A 61 4.771 -6.319 -12.011 1.00 0.00 N ATOM 960 CA ASN A 61 6.095 -6.522 -12.588 1.00 0.00 C ATOM 961 C ASN A 61 7.186 -6.217 -11.565 1.00 0.00 C ATOM 962 O ASN A 61 8.075 -7.034 -11.329 1.00 0.00 O ATOM 963 CB ASN A 61 6.277 -5.638 -13.823 1.00 0.00 C ATOM 964 CG ASN A 61 5.374 -6.052 -14.968 1.00 0.00 C ATOM 965 OD1 ASN A 61 4.157 -5.874 -14.909 1.00 0.00 O ATOM 966 ND2 ASN A 61 5.967 -6.607 -16.019 1.00 0.00 N ATOM 0 H ASN A 61 4.279 -5.497 -12.363 1.00 0.00 H new ATOM 0 HA ASN A 61 6.179 -7.568 -12.883 1.00 0.00 H new ATOM 0 HB2 ASN A 61 6.071 -4.601 -13.558 1.00 0.00 H new ATOM 0 HB3 ASN A 61 7.316 -5.683 -14.149 1.00 0.00 H new ATOM 0 HD21 ASN A 61 5.410 -6.905 -16.820 1.00 0.00 H new ATOM 0 HD22 ASN A 61 6.979 -6.735 -16.025 1.00 0.00 H new ATOM 973 N GLY A 62 7.111 -5.035 -10.962 1.00 0.00 N ATOM 974 CA GLY A 62 8.097 -4.644 -9.972 1.00 0.00 C ATOM 975 C GLY A 62 8.332 -3.146 -9.947 1.00 0.00 C ATOM 976 O GLY A 62 9.457 -2.690 -9.740 1.00 0.00 O ATOM 0 H GLY A 62 6.385 -4.341 -11.141 1.00 0.00 H new ATOM 0 HA2 GLY A 62 7.768 -4.973 -8.986 1.00 0.00 H new ATOM 0 HA3 GLY A 62 9.038 -5.153 -10.181 1.00 0.00 H new ATOM 980 N HIS A 63 7.268 -2.379 -10.162 1.00 0.00 N ATOM 981 CA HIS A 63 7.364 -0.923 -10.165 1.00 0.00 C ATOM 982 C HIS A 63 6.497 -0.319 -9.064 1.00 0.00 C ATOM 983 O HIS A 63 5.269 -0.373 -9.129 1.00 0.00 O ATOM 984 CB HIS A 63 6.942 -0.366 -11.525 1.00 0.00 C ATOM 985 CG HIS A 63 7.398 -1.201 -12.682 1.00 0.00 C ATOM 986 ND1 HIS A 63 6.748 -1.222 -13.898 1.00 0.00 N ATOM 987 CD2 HIS A 63 8.448 -2.047 -12.804 1.00 0.00 C ATOM 988 CE1 HIS A 63 7.377 -2.046 -14.717 1.00 0.00 C ATOM 989 NE2 HIS A 63 8.412 -2.560 -14.077 1.00 0.00 N ATOM 0 H HIS A 63 6.330 -2.741 -10.336 1.00 0.00 H new ATOM 0 HA HIS A 63 8.403 -0.652 -9.976 1.00 0.00 H new ATOM 0 HB2 HIS A 63 5.856 -0.283 -11.553 1.00 0.00 H new ATOM 0 HB3 HIS A 63 7.341 0.642 -11.635 1.00 0.00 H new ATOM 0 HD2 HIS A 63 9.178 -2.276 -12.042 1.00 0.00 H new ATOM 0 HE1 HIS A 63 7.093 -2.263 -15.736 1.00 0.00 H new ATOM 0 HE2 HIS A 63 9.076 -3.229 -14.465 1.00 0.00 H new ATOM 998 N GLU A 64 7.145 0.254 -8.055 1.00 0.00 N ATOM 999 CA GLU A 64 6.432 0.866 -6.940 1.00 0.00 C ATOM 1000 C GLU A 64 6.617 2.380 -6.941 1.00 0.00 C ATOM 1001 O GLU A 64 7.368 2.924 -7.749 1.00 0.00 O ATOM 1002 CB GLU A 64 6.920 0.282 -5.612 1.00 0.00 C ATOM 1003 CG GLU A 64 8.430 0.318 -5.449 1.00 0.00 C ATOM 1004 CD GLU A 64 8.960 1.723 -5.234 1.00 0.00 C ATOM 1005 OE1 GLU A 64 9.032 2.158 -4.066 1.00 0.00 O ATOM 1006 OE2 GLU A 64 9.303 2.386 -6.235 1.00 0.00 O ATOM 0 H GLU A 64 8.161 0.307 -7.987 1.00 0.00 H new ATOM 0 HA GLU A 64 5.371 0.647 -7.057 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.461 0.834 -4.792 1.00 0.00 H new ATOM 0 HB3 GLU A 64 6.579 -0.750 -5.532 1.00 0.00 H new ATOM 0 HG2 GLU A 64 8.715 -0.307 -4.603 1.00 0.00 H new ATOM 0 HG3 GLU A 64 8.898 -0.111 -6.335 1.00 0.00 H new ATOM 1013 N GLY A 65 5.925 3.056 -6.028 1.00 0.00 N ATOM 1014 CA GLY A 65 6.026 4.501 -5.941 1.00 0.00 C ATOM 1015 C GLY A 65 4.864 5.119 -5.191 1.00 0.00 C ATOM 1016 O GLY A 65 4.086 4.414 -4.548 1.00 0.00 O ATOM 0 H GLY A 65 5.297 2.629 -5.348 1.00 0.00 H new ATOM 0 HA2 GLY A 65 6.958 4.768 -5.444 1.00 0.00 H new ATOM 0 HA3 GLY A 65 6.070 4.920 -6.946 1.00 0.00 H new ATOM 1020 N TYR A 66 4.745 6.440 -5.271 1.00 0.00 N ATOM 1021 CA TYR A 66 3.671 7.154 -4.590 1.00 0.00 C ATOM 1022 C TYR A 66 2.526 7.459 -5.551 1.00 0.00 C ATOM 1023 O TYR A 66 2.675 8.249 -6.483 1.00 0.00 O ATOM 1024 CB TYR A 66 4.200 8.453 -3.980 1.00 0.00 C ATOM 1025 CG TYR A 66 5.138 8.236 -2.814 1.00 0.00 C ATOM 1026 CD1 TYR A 66 4.683 7.677 -1.626 1.00 0.00 C ATOM 1027 CD2 TYR A 66 6.478 8.592 -2.900 1.00 0.00 C ATOM 1028 CE1 TYR A 66 5.536 7.478 -0.558 1.00 0.00 C ATOM 1029 CE2 TYR A 66 7.339 8.395 -1.837 1.00 0.00 C ATOM 1030 CZ TYR A 66 6.863 7.838 -0.669 1.00 0.00 C ATOM 1031 OH TYR A 66 7.716 7.642 0.393 1.00 0.00 O ATOM 0 H TYR A 66 5.379 7.038 -5.801 1.00 0.00 H new ATOM 0 HA TYR A 66 3.292 6.515 -3.793 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.718 9.022 -4.752 1.00 0.00 H new ATOM 0 HB3 TYR A 66 3.357 9.059 -3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 66 3.645 7.393 -1.536 1.00 0.00 H new ATOM 0 HD2 TYR A 66 6.853 9.030 -3.813 1.00 0.00 H new ATOM 0 HE1 TYR A 66 5.166 7.043 0.359 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.379 8.676 -1.921 1.00 0.00 H new ATOM 0 HH TYR A 66 8.615 7.948 0.151 1.00 0.00 H new ATOM 1041 N VAL A 67 1.380 6.827 -5.316 1.00 0.00 N ATOM 1042 CA VAL A 67 0.207 7.031 -6.158 1.00 0.00 C ATOM 1043 C VAL A 67 -0.974 7.540 -5.340 1.00 0.00 C ATOM 1044 O VAL A 67 -1.079 7.298 -4.137 1.00 0.00 O ATOM 1045 CB VAL A 67 -0.201 5.731 -6.876 1.00 0.00 C ATOM 1046 CG1 VAL A 67 0.802 5.385 -7.966 1.00 0.00 C ATOM 1047 CG2 VAL A 67 -0.332 4.590 -5.878 1.00 0.00 C ATOM 0 H VAL A 67 1.239 6.169 -4.549 1.00 0.00 H new ATOM 0 HA VAL A 67 0.478 7.779 -6.903 1.00 0.00 H new ATOM 0 HB VAL A 67 -1.172 5.885 -7.346 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.497 4.464 -8.462 1.00 0.00 H new ATOM 0 HG12 VAL A 67 0.840 6.194 -8.695 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.788 5.249 -7.523 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -0.621 3.679 -6.403 1.00 0.00 H new ATOM 0 HG22 VAL A 67 0.623 4.433 -5.377 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -1.093 4.839 -5.138 1.00 0.00 H new ATOM 1057 N PRO A 68 -1.888 8.262 -6.006 1.00 0.00 N ATOM 1058 CA PRO A 68 -3.080 8.819 -5.361 1.00 0.00 C ATOM 1059 C PRO A 68 -4.081 7.740 -4.961 1.00 0.00 C ATOM 1060 O PRO A 68 -4.778 7.182 -5.808 1.00 0.00 O ATOM 1061 CB PRO A 68 -3.676 9.727 -6.440 1.00 0.00 C ATOM 1062 CG PRO A 68 -3.191 9.155 -7.727 1.00 0.00 C ATOM 1063 CD PRO A 68 -1.827 8.589 -7.441 1.00 0.00 C ATOM 0 HA PRO A 68 -2.836 9.338 -4.434 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -4.765 9.733 -6.395 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -3.346 10.758 -6.316 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -3.867 8.380 -8.089 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -3.141 9.921 -8.500 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.623 7.706 -8.046 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.039 9.311 -7.656 1.00 0.00 H new ATOM 1071 N SER A 69 -4.147 7.452 -3.665 1.00 0.00 N ATOM 1072 CA SER A 69 -5.061 6.437 -3.154 1.00 0.00 C ATOM 1073 C SER A 69 -6.395 6.486 -3.891 1.00 0.00 C ATOM 1074 O SER A 69 -6.928 5.455 -4.303 1.00 0.00 O ATOM 1075 CB SER A 69 -5.287 6.634 -1.653 1.00 0.00 C ATOM 1076 OG SER A 69 -5.992 7.836 -1.397 1.00 0.00 O ATOM 0 H SER A 69 -3.579 7.907 -2.950 1.00 0.00 H new ATOM 0 HA SER A 69 -4.609 5.459 -3.322 1.00 0.00 H new ATOM 0 HB2 SER A 69 -5.846 5.788 -1.252 1.00 0.00 H new ATOM 0 HB3 SER A 69 -4.327 6.655 -1.137 1.00 0.00 H new ATOM 0 HG SER A 69 -5.386 8.599 -1.501 1.00 0.00 H new ATOM 1082 N SER A 70 -6.930 7.692 -4.055 1.00 0.00 N ATOM 1083 CA SER A 70 -8.204 7.877 -4.740 1.00 0.00 C ATOM 1084 C SER A 70 -8.353 6.883 -5.888 1.00 0.00 C ATOM 1085 O SER A 70 -9.367 6.193 -5.999 1.00 0.00 O ATOM 1086 CB SER A 70 -8.320 9.307 -5.270 1.00 0.00 C ATOM 1087 OG SER A 70 -7.231 9.625 -6.119 1.00 0.00 O ATOM 0 H SER A 70 -6.501 8.556 -3.723 1.00 0.00 H new ATOM 0 HA SER A 70 -9.004 7.698 -4.021 1.00 0.00 H new ATOM 0 HB2 SER A 70 -9.256 9.421 -5.816 1.00 0.00 H new ATOM 0 HB3 SER A 70 -8.351 10.007 -4.435 1.00 0.00 H new ATOM 0 HG SER A 70 -7.329 10.544 -6.446 1.00 0.00 H new ATOM 1093 N TYR A 71 -7.336 6.816 -6.739 1.00 0.00 N ATOM 1094 CA TYR A 71 -7.353 5.910 -7.881 1.00 0.00 C ATOM 1095 C TYR A 71 -7.417 4.456 -7.422 1.00 0.00 C ATOM 1096 O TYR A 71 -8.127 3.638 -8.008 1.00 0.00 O ATOM 1097 CB TYR A 71 -6.114 6.128 -8.751 1.00 0.00 C ATOM 1098 CG TYR A 71 -6.220 7.326 -9.667 1.00 0.00 C ATOM 1099 CD1 TYR A 71 -6.677 8.549 -9.192 1.00 0.00 C ATOM 1100 CD2 TYR A 71 -5.864 7.235 -11.007 1.00 0.00 C ATOM 1101 CE1 TYR A 71 -6.776 9.647 -10.025 1.00 0.00 C ATOM 1102 CE2 TYR A 71 -5.959 8.327 -11.847 1.00 0.00 C ATOM 1103 CZ TYR A 71 -6.416 9.531 -11.352 1.00 0.00 C ATOM 1104 OH TYR A 71 -6.513 10.621 -12.186 1.00 0.00 O ATOM 0 H TYR A 71 -6.489 7.379 -6.660 1.00 0.00 H new ATOM 0 HA TYR A 71 -8.244 6.126 -8.470 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -5.244 6.251 -8.106 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -5.941 5.236 -9.352 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -6.960 8.643 -8.154 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -5.507 6.294 -11.398 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -7.133 10.591 -9.640 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -5.677 8.239 -12.886 1.00 0.00 H new ATOM 0 HH TYR A 71 -6.220 10.371 -13.087 1.00 0.00 H new ATOM 1114 N LEU A 72 -6.670 4.143 -6.369 1.00 0.00 N ATOM 1115 CA LEU A 72 -6.641 2.788 -5.828 1.00 0.00 C ATOM 1116 C LEU A 72 -7.948 2.457 -5.116 1.00 0.00 C ATOM 1117 O LEU A 72 -8.549 3.315 -4.468 1.00 0.00 O ATOM 1118 CB LEU A 72 -5.466 2.629 -4.861 1.00 0.00 C ATOM 1119 CG LEU A 72 -4.076 2.875 -5.448 1.00 0.00 C ATOM 1120 CD1 LEU A 72 -3.018 2.823 -4.356 1.00 0.00 C ATOM 1121 CD2 LEU A 72 -3.769 1.858 -6.538 1.00 0.00 C ATOM 0 H LEU A 72 -6.077 4.808 -5.873 1.00 0.00 H new ATOM 0 HA LEU A 72 -6.516 2.094 -6.660 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -5.613 3.315 -4.027 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.492 1.619 -4.452 1.00 0.00 H new ATOM 0 HG LEU A 72 -4.062 3.870 -5.893 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.035 3.000 -4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -3.227 3.590 -3.610 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -3.033 1.842 -3.882 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -2.776 2.049 -6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -3.802 0.853 -6.118 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -4.509 1.943 -7.334 1.00 0.00 H new ATOM 1133 N VAL A 73 -8.383 1.208 -5.239 1.00 0.00 N ATOM 1134 CA VAL A 73 -9.618 0.762 -4.604 1.00 0.00 C ATOM 1135 C VAL A 73 -9.412 -0.554 -3.863 1.00 0.00 C ATOM 1136 O VAL A 73 -8.696 -1.437 -4.335 1.00 0.00 O ATOM 1137 CB VAL A 73 -10.748 0.585 -5.636 1.00 0.00 C ATOM 1138 CG1 VAL A 73 -10.898 1.839 -6.484 1.00 0.00 C ATOM 1139 CG2 VAL A 73 -10.484 -0.631 -6.511 1.00 0.00 C ATOM 0 H VAL A 73 -7.899 0.486 -5.773 1.00 0.00 H new ATOM 0 HA VAL A 73 -9.904 1.536 -3.892 1.00 0.00 H new ATOM 0 HB VAL A 73 -11.684 0.423 -5.101 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -11.701 1.695 -7.207 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -11.136 2.687 -5.841 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -9.965 2.035 -7.012 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -11.292 -0.741 -7.234 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -9.539 -0.501 -7.039 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -10.431 -1.523 -5.887 1.00 0.00 H new ATOM 1149 N GLU A 74 -10.043 -0.677 -2.700 1.00 0.00 N ATOM 1150 CA GLU A 74 -9.928 -1.887 -1.893 1.00 0.00 C ATOM 1151 C GLU A 74 -10.694 -3.042 -2.532 1.00 0.00 C ATOM 1152 O GLU A 74 -11.922 -3.098 -2.469 1.00 0.00 O ATOM 1153 CB GLU A 74 -10.451 -1.634 -0.478 1.00 0.00 C ATOM 1154 CG GLU A 74 -9.828 -2.539 0.572 1.00 0.00 C ATOM 1155 CD GLU A 74 -10.704 -2.696 1.800 1.00 0.00 C ATOM 1156 OE1 GLU A 74 -11.218 -1.672 2.297 1.00 0.00 O ATOM 1157 OE2 GLU A 74 -10.874 -3.843 2.265 1.00 0.00 O ATOM 0 H GLU A 74 -10.639 0.045 -2.295 1.00 0.00 H new ATOM 0 HA GLU A 74 -8.874 -2.159 -1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -10.260 -0.595 -0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -11.532 -1.772 -0.469 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -9.641 -3.520 0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -8.861 -2.133 0.869 1.00 0.00 H new ATOM 1164 N LYS A 75 -9.959 -3.963 -3.146 1.00 0.00 N ATOM 1165 CA LYS A 75 -10.566 -5.118 -3.796 1.00 0.00 C ATOM 1166 C LYS A 75 -11.738 -5.650 -2.977 1.00 0.00 C ATOM 1167 O LYS A 75 -11.562 -6.097 -1.844 1.00 0.00 O ATOM 1168 CB LYS A 75 -9.526 -6.222 -3.995 1.00 0.00 C ATOM 1169 CG LYS A 75 -9.888 -7.209 -5.092 1.00 0.00 C ATOM 1170 CD LYS A 75 -8.652 -7.871 -5.677 1.00 0.00 C ATOM 1171 CE LYS A 75 -8.060 -8.893 -4.719 1.00 0.00 C ATOM 1172 NZ LYS A 75 -6.614 -9.129 -4.983 1.00 0.00 N ATOM 0 H LYS A 75 -8.941 -3.932 -3.207 1.00 0.00 H new ATOM 0 HA LYS A 75 -10.940 -4.801 -4.769 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -8.565 -5.766 -4.231 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -9.400 -6.764 -3.058 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -10.555 -7.972 -4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -10.433 -6.693 -5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -8.910 -8.359 -6.617 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -7.905 -7.111 -5.907 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -8.190 -8.547 -3.694 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -8.604 -9.833 -4.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -6.118 -9.285 -4.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -6.504 -9.967 -5.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -6.209 -8.300 -5.462 1.00 0.00 H new