USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 505 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 93 THR OG1 : rot 180:sc= 0.0424 USER MOD Set 1.2: A 106 GLN : amide:sc= -1.63! K(o=-1.6!,f=-0.58) USER MOD Single : A 64 ASN : amide:sc= -1.35 K(o=-1.3,f=0.44) USER MOD Single : A 65 THR OG1 : rot 174:sc= -0.0733 USER MOD Single : A 68 MET CE :methyl -134:sc= -0.181 (180deg=-0.829) USER MOD Single : A 70 ASN : amide:sc= -0.939! X(o=-0.94!,f=-1) USER MOD Single : A 74 HIS : no HD1:sc= -0.105 X(o=-0.11,f=0) USER MOD Single : A 78 TYR OH : rot 27:sc= -0.99 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= -0.0944 USER MOD Single : A 83 GLN : amide:sc= -0.747 K(o=-0.75,f=-1.7) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=-0.2) USER MOD Single : A 95 SER OG : rot 160:sc= -0.129 USER MOD Single : A 101 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.034) USER MOD Single : A 102 LYS NZ :NH3+ 174:sc= 0.926 (180deg=0.882) USER MOD Single : A 103 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 SER OG : rot -11:sc= 0.901 USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 THR OG1 : rot 82:sc= 1.25 USER MOD Single : A 124 SER OG : rot 78:sc= 0.706 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.216 2.303 11.660 1.00 14.23 N ATOM 280 CA ASN A 64 2.134 1.969 10.252 1.00 13.21 C ATOM 281 C ASN A 64 0.880 2.583 9.675 1.00 12.33 C ATOM 282 O ASN A 64 -0.177 2.608 10.311 1.00 41.35 O ATOM 283 CB ASN A 64 2.153 0.455 10.020 1.00 45.01 C ATOM 284 CG ASN A 64 0.991 -0.280 10.664 1.00 3.25 C ATOM 285 OD1 ASN A 64 0.492 0.110 11.718 1.00 31.31 O ATOM 286 ND2 ASN A 64 0.555 -1.354 10.028 1.00 70.23 N ATOM 0 HA ASN A 64 3.011 2.374 9.747 1.00 13.21 H new ATOM 0 HB2 ASN A 64 2.143 0.261 8.947 1.00 45.01 H new ATOM 0 HB3 ASN A 64 3.087 0.049 10.409 1.00 45.01 H new ATOM 0 HD21 ASN A 64 -0.223 -1.892 10.410 1.00 70.23 H new ATOM 0 HD22 ASN A 64 0.996 -1.644 9.156 1.00 70.23 H new ATOM 293 N THR A 65 1.013 3.087 8.472 1.00 64.35 N ATOM 294 CA THR A 65 -0.054 3.799 7.801 1.00 74.31 C ATOM 295 C THR A 65 -1.249 2.887 7.529 1.00 60.13 C ATOM 296 O THR A 65 -2.376 3.354 7.354 1.00 52.51 O ATOM 297 CB THR A 65 0.488 4.356 6.487 1.00 33.30 C ATOM 298 OG1 THR A 65 1.057 3.278 5.749 1.00 42.02 O ATOM 299 CG2 THR A 65 1.555 5.407 6.754 1.00 43.33 C ATOM 0 H THR A 65 1.871 3.015 7.925 1.00 64.35 H new ATOM 0 HA THR A 65 -0.400 4.608 8.444 1.00 74.31 H new ATOM 0 HB THR A 65 -0.321 4.823 5.925 1.00 33.30 H new ATOM 0 HG1 THR A 65 1.328 3.596 4.862 1.00 42.02 H new ATOM 0 HG21 THR A 65 1.930 5.793 5.806 1.00 43.33 H new ATOM 0 HG22 THR A 65 1.124 6.223 7.334 1.00 43.33 H new ATOM 0 HG23 THR A 65 2.376 4.958 7.313 1.00 43.33 H new ATOM 307 N VAL A 66 -0.985 1.584 7.505 1.00 13.14 N ATOM 308 CA VAL A 66 -2.021 0.579 7.305 1.00 4.23 C ATOM 309 C VAL A 66 -3.084 0.684 8.395 1.00 31.41 C ATOM 310 O VAL A 66 -4.283 0.684 8.119 1.00 25.24 O ATOM 311 CB VAL A 66 -1.422 -0.841 7.320 1.00 73.35 C ATOM 312 CG1 VAL A 66 -2.479 -1.879 6.981 1.00 63.23 C ATOM 313 CG2 VAL A 66 -0.248 -0.933 6.361 1.00 21.31 C ATOM 0 H VAL A 66 -0.049 1.197 7.623 1.00 13.14 H new ATOM 0 HA VAL A 66 -2.476 0.763 6.332 1.00 4.23 H new ATOM 0 HB VAL A 66 -1.060 -1.048 8.327 1.00 73.35 H new ATOM 0 HG11 VAL A 66 -2.032 -2.873 6.998 1.00 63.23 H new ATOM 0 HG12 VAL A 66 -3.284 -1.831 7.714 1.00 63.23 H new ATOM 0 HG13 VAL A 66 -2.880 -1.679 5.987 1.00 63.23 H new ATOM 0 HG21 VAL A 66 0.163 -1.942 6.384 1.00 21.31 H new ATOM 0 HG22 VAL A 66 -0.585 -0.702 5.350 1.00 21.31 H new ATOM 0 HG23 VAL A 66 0.522 -0.221 6.659 1.00 21.31 H new ATOM 323 N ALA A 67 -2.628 0.788 9.636 1.00 11.44 N ATOM 324 CA ALA A 67 -3.529 0.930 10.770 1.00 43.54 C ATOM 325 C ALA A 67 -4.249 2.271 10.707 1.00 41.41 C ATOM 326 O ALA A 67 -5.439 2.365 10.998 1.00 14.34 O ATOM 327 CB ALA A 67 -2.760 0.793 12.073 1.00 15.43 C ATOM 0 H ALA A 67 -1.638 0.777 9.882 1.00 11.44 H new ATOM 0 HA ALA A 67 -4.276 0.137 10.728 1.00 43.54 H new ATOM 0 HB1 ALA A 67 -3.446 0.901 12.913 1.00 15.43 H new ATOM 0 HB2 ALA A 67 -2.287 -0.188 12.115 1.00 15.43 H new ATOM 0 HB3 ALA A 67 -1.995 1.567 12.127 1.00 15.43 H new ATOM 333 N MET A 68 -3.515 3.297 10.291 1.00 64.43 N ATOM 334 CA MET A 68 -4.060 4.643 10.147 1.00 73.53 C ATOM 335 C MET A 68 -5.234 4.658 9.170 1.00 54.31 C ATOM 336 O MET A 68 -6.263 5.280 9.431 1.00 23.21 O ATOM 337 CB MET A 68 -2.972 5.591 9.645 1.00 33.33 C ATOM 338 CG MET A 68 -1.779 5.708 10.572 1.00 10.42 C ATOM 339 SD MET A 68 -2.143 6.659 12.060 1.00 30.23 S ATOM 340 CE MET A 68 -2.422 8.277 11.347 1.00 43.14 C ATOM 0 H MET A 68 -2.528 3.220 10.045 1.00 64.43 H new ATOM 0 HA MET A 68 -4.416 4.971 11.124 1.00 73.53 H new ATOM 0 HB2 MET A 68 -2.628 5.248 8.669 1.00 33.33 H new ATOM 0 HB3 MET A 68 -3.405 6.581 9.501 1.00 33.33 H new ATOM 0 HG2 MET A 68 -1.446 4.710 10.856 1.00 10.42 H new ATOM 0 HG3 MET A 68 -0.954 6.179 10.038 1.00 10.42 H new ATOM 0 HE1 MET A 68 -1.887 9.028 11.928 1.00 43.14 H new ATOM 0 HE2 MET A 68 -2.061 8.289 10.319 1.00 43.14 H new ATOM 0 HE3 MET A 68 -3.489 8.501 11.360 1.00 43.14 H new ATOM 350 N LEU A 69 -5.068 3.963 8.050 1.00 65.00 N ATOM 351 CA LEU A 69 -6.098 3.900 7.024 1.00 73.52 C ATOM 352 C LEU A 69 -7.371 3.252 7.558 1.00 55.24 C ATOM 353 O LEU A 69 -8.473 3.670 7.207 1.00 34.15 O ATOM 354 CB LEU A 69 -5.589 3.124 5.809 1.00 10.33 C ATOM 355 CG LEU A 69 -5.548 3.918 4.503 1.00 20.25 C ATOM 356 CD1 LEU A 69 -5.107 3.029 3.353 1.00 14.15 C ATOM 357 CD2 LEU A 69 -6.907 4.534 4.210 1.00 20.55 C ATOM 0 H LEU A 69 -4.224 3.433 7.831 1.00 65.00 H new ATOM 0 HA LEU A 69 -6.335 4.921 6.725 1.00 73.52 H new ATOM 0 HB2 LEU A 69 -4.585 2.758 6.025 1.00 10.33 H new ATOM 0 HB3 LEU A 69 -6.223 2.249 5.664 1.00 10.33 H new ATOM 0 HG LEU A 69 -4.822 4.724 4.613 1.00 20.25 H new ATOM 0 HD11 LEU A 69 -5.084 3.611 2.432 1.00 14.15 H new ATOM 0 HD12 LEU A 69 -4.112 2.635 3.559 1.00 14.15 H new ATOM 0 HD13 LEU A 69 -5.809 2.202 3.242 1.00 14.15 H new ATOM 0 HD21 LEU A 69 -6.859 5.095 3.277 1.00 20.55 H new ATOM 0 HD22 LEU A 69 -7.653 3.744 4.120 1.00 20.55 H new ATOM 0 HD23 LEU A 69 -7.185 5.205 5.023 1.00 20.55 H new ATOM 369 N ASN A 70 -7.208 2.263 8.432 1.00 12.30 N ATOM 370 CA ASN A 70 -8.346 1.539 9.001 1.00 13.33 C ATOM 371 C ASN A 70 -9.119 2.435 9.956 1.00 41.31 C ATOM 372 O ASN A 70 -10.297 2.207 10.235 1.00 33.33 O ATOM 373 CB ASN A 70 -7.883 0.275 9.737 1.00 23.02 C ATOM 374 CG ASN A 70 -7.675 -0.910 8.812 1.00 63.32 C ATOM 375 OD1 ASN A 70 -8.595 -1.690 8.571 1.00 25.21 O ATOM 376 ND2 ASN A 70 -6.467 -1.063 8.290 1.00 43.23 N ATOM 0 H ASN A 70 -6.298 1.942 8.764 1.00 12.30 H new ATOM 0 HA ASN A 70 -8.998 1.242 8.180 1.00 13.33 H new ATOM 0 HB2 ASN A 70 -6.951 0.488 10.261 1.00 23.02 H new ATOM 0 HB3 ASN A 70 -8.621 0.012 10.494 1.00 23.02 H new ATOM 0 HD21 ASN A 70 -6.277 -1.847 7.666 1.00 43.23 H new ATOM 0 HD22 ASN A 70 -5.727 -0.397 8.512 1.00 43.23 H new ATOM 383 N GLU A 71 -8.441 3.448 10.462 1.00 62.25 N ATOM 384 CA GLU A 71 -9.050 4.411 11.356 1.00 22.03 C ATOM 385 C GLU A 71 -9.828 5.451 10.563 1.00 35.13 C ATOM 386 O GLU A 71 -10.872 5.931 11.006 1.00 41.32 O ATOM 387 CB GLU A 71 -7.968 5.086 12.189 1.00 33.23 C ATOM 388 CG GLU A 71 -7.155 4.108 13.014 1.00 22.00 C ATOM 389 CD GLU A 71 -7.904 3.609 14.231 1.00 61.51 C ATOM 390 OE1 GLU A 71 -8.686 2.644 14.099 1.00 53.02 O ATOM 391 OE2 GLU A 71 -7.716 4.183 15.326 1.00 24.55 O ATOM 0 H GLU A 71 -7.456 3.625 10.265 1.00 62.25 H new ATOM 0 HA GLU A 71 -9.744 3.894 12.019 1.00 22.03 H new ATOM 0 HB2 GLU A 71 -7.300 5.637 11.528 1.00 33.23 H new ATOM 0 HB3 GLU A 71 -8.432 5.815 12.854 1.00 33.23 H new ATOM 0 HG2 GLU A 71 -6.874 3.259 12.391 1.00 22.00 H new ATOM 0 HG3 GLU A 71 -6.230 4.589 13.333 1.00 22.00 H new ATOM 398 N LEU A 72 -9.316 5.784 9.385 1.00 25.34 N ATOM 399 CA LEU A 72 -9.929 6.804 8.545 1.00 24.44 C ATOM 400 C LEU A 72 -11.101 6.244 7.749 1.00 25.41 C ATOM 401 O LEU A 72 -12.234 6.706 7.892 1.00 32.44 O ATOM 402 CB LEU A 72 -8.892 7.405 7.587 1.00 42.32 C ATOM 403 CG LEU A 72 -7.781 8.216 8.255 1.00 42.45 C ATOM 404 CD1 LEU A 72 -6.858 8.809 7.207 1.00 11.22 C ATOM 405 CD2 LEU A 72 -8.370 9.317 9.125 1.00 53.43 C ATOM 0 H LEU A 72 -8.476 5.361 8.989 1.00 25.34 H new ATOM 0 HA LEU A 72 -10.307 7.585 9.204 1.00 24.44 H new ATOM 0 HB2 LEU A 72 -8.436 6.596 7.016 1.00 42.32 H new ATOM 0 HB3 LEU A 72 -9.409 8.046 6.873 1.00 42.32 H new ATOM 0 HG LEU A 72 -7.202 7.547 8.892 1.00 42.45 H new ATOM 0 HD11 LEU A 72 -6.072 9.384 7.697 1.00 11.22 H new ATOM 0 HD12 LEU A 72 -6.409 8.007 6.621 1.00 11.22 H new ATOM 0 HD13 LEU A 72 -7.429 9.464 6.548 1.00 11.22 H new ATOM 0 HD21 LEU A 72 -7.564 9.883 9.592 1.00 53.43 H new ATOM 0 HD22 LEU A 72 -8.972 9.985 8.509 1.00 53.43 H new ATOM 0 HD23 LEU A 72 -8.997 8.873 9.899 1.00 53.43 H new ATOM 417 N ARG A 73 -10.834 5.247 6.920 1.00 44.21 N ATOM 418 CA ARG A 73 -11.849 4.716 6.019 1.00 74.00 C ATOM 419 C ARG A 73 -11.915 3.199 6.136 1.00 5.11 C ATOM 420 O ARG A 73 -11.016 2.575 6.694 1.00 32.02 O ATOM 421 CB ARG A 73 -11.529 5.108 4.569 1.00 0.45 C ATOM 422 CG ARG A 73 -11.317 6.602 4.363 1.00 34.33 C ATOM 423 CD ARG A 73 -12.580 7.396 4.655 1.00 55.32 C ATOM 424 NE ARG A 73 -13.552 7.323 3.564 1.00 13.35 N ATOM 425 CZ ARG A 73 -14.825 7.706 3.678 1.00 34.41 C ATOM 426 NH1 ARG A 73 -15.276 8.178 4.834 1.00 73.02 N ATOM 427 NH2 ARG A 73 -15.640 7.634 2.634 1.00 72.41 N ATOM 0 H ARG A 73 -9.925 4.789 6.851 1.00 44.21 H new ATOM 0 HA ARG A 73 -12.814 5.138 6.298 1.00 74.00 H new ATOM 0 HB2 ARG A 73 -10.632 4.577 4.249 1.00 0.45 H new ATOM 0 HB3 ARG A 73 -12.343 4.775 3.925 1.00 0.45 H new ATOM 0 HG2 ARG A 73 -10.512 6.948 5.011 1.00 34.33 H new ATOM 0 HG3 ARG A 73 -11.001 6.786 3.336 1.00 34.33 H new ATOM 0 HD2 ARG A 73 -13.037 7.021 5.571 1.00 55.32 H new ATOM 0 HD3 ARG A 73 -12.317 8.439 4.834 1.00 55.32 H new ATOM 0 HE ARG A 73 -13.238 6.958 2.664 1.00 13.35 H new ATOM 0 HH11 ARG A 73 -14.649 8.248 5.636 1.00 73.02 H new ATOM 0 HH12 ARG A 73 -16.249 8.471 4.920 1.00 73.02 H new ATOM 0 HH21 ARG A 73 -15.294 7.285 1.740 1.00 72.41 H new ATOM 0 HH22 ARG A 73 -16.613 7.928 2.725 1.00 72.41 H new ATOM 441 N HIS A 74 -12.982 2.613 5.617 1.00 72.11 N ATOM 442 CA HIS A 74 -13.109 1.163 5.576 1.00 43.22 C ATOM 443 C HIS A 74 -13.237 0.704 4.131 1.00 15.21 C ATOM 444 O HIS A 74 -13.499 1.518 3.242 1.00 11.12 O ATOM 445 CB HIS A 74 -14.307 0.683 6.413 1.00 43.33 C ATOM 446 CG HIS A 74 -15.640 1.218 5.973 1.00 51.32 C ATOM 447 ND1 HIS A 74 -16.323 2.211 6.637 1.00 63.31 N ATOM 448 CD2 HIS A 74 -16.428 0.858 4.927 1.00 53.02 C ATOM 449 CE1 HIS A 74 -17.478 2.420 5.993 1.00 64.45 C ATOM 450 NE2 HIS A 74 -17.590 1.625 4.945 1.00 74.43 N ATOM 0 H HIS A 74 -13.773 3.118 5.218 1.00 72.11 H new ATOM 0 HA HIS A 74 -12.213 0.722 6.012 1.00 43.22 H new ATOM 0 HB2 HIS A 74 -14.341 -0.406 6.382 1.00 43.33 H new ATOM 0 HB3 HIS A 74 -14.143 0.967 7.452 1.00 43.33 H new ATOM 0 HD2 HIS A 74 -16.191 0.098 4.197 1.00 53.02 H new ATOM 0 HE1 HIS A 74 -18.221 3.144 6.292 1.00 64.45 H new ATOM 0 HE2 HIS A 74 -18.367 1.582 4.285 1.00 74.43 H new ATOM 458 N GLY A 75 -13.042 -0.584 3.893 1.00 35.53 N ATOM 459 CA GLY A 75 -13.097 -1.093 2.545 1.00 63.44 C ATOM 460 C GLY A 75 -11.760 -0.954 1.857 1.00 70.12 C ATOM 461 O GLY A 75 -11.689 -0.758 0.648 1.00 24.44 O ATOM 0 H GLY A 75 -12.847 -1.283 4.610 1.00 35.53 H new ATOM 0 HA2 GLY A 75 -13.394 -2.142 2.561 1.00 63.44 H new ATOM 0 HA3 GLY A 75 -13.858 -0.554 1.980 1.00 63.44 H new ATOM 465 N LEU A 76 -10.700 -1.046 2.646 1.00 52.52 N ATOM 466 CA LEU A 76 -9.344 -0.923 2.136 1.00 10.44 C ATOM 467 C LEU A 76 -8.732 -2.304 1.913 1.00 12.34 C ATOM 468 O LEU A 76 -8.319 -2.979 2.857 1.00 23.22 O ATOM 469 CB LEU A 76 -8.466 -0.087 3.089 1.00 53.00 C ATOM 470 CG LEU A 76 -8.372 -0.577 4.541 1.00 22.45 C ATOM 471 CD1 LEU A 76 -7.157 0.028 5.218 1.00 72.33 C ATOM 472 CD2 LEU A 76 -9.625 -0.215 5.325 1.00 75.33 C ATOM 0 H LEU A 76 -10.755 -1.207 3.652 1.00 52.52 H new ATOM 0 HA LEU A 76 -9.388 -0.403 1.179 1.00 10.44 H new ATOM 0 HB2 LEU A 76 -7.458 -0.047 2.677 1.00 53.00 H new ATOM 0 HB3 LEU A 76 -8.848 0.934 3.098 1.00 53.00 H new ATOM 0 HG LEU A 76 -8.277 -1.663 4.523 1.00 22.45 H new ATOM 0 HD11 LEU A 76 -7.100 -0.326 6.247 1.00 72.33 H new ATOM 0 HD12 LEU A 76 -6.256 -0.269 4.682 1.00 72.33 H new ATOM 0 HD13 LEU A 76 -7.241 1.115 5.212 1.00 72.33 H new ATOM 0 HD21 LEU A 76 -9.530 -0.575 6.350 1.00 75.33 H new ATOM 0 HD22 LEU A 76 -9.751 0.868 5.331 1.00 75.33 H new ATOM 0 HD23 LEU A 76 -10.494 -0.678 4.857 1.00 75.33 H new ATOM 484 N ILE A 77 -8.703 -2.736 0.664 1.00 74.21 N ATOM 485 CA ILE A 77 -8.177 -4.050 0.332 1.00 44.12 C ATOM 486 C ILE A 77 -6.768 -3.934 -0.238 1.00 11.01 C ATOM 487 O ILE A 77 -6.581 -3.412 -1.338 1.00 71.21 O ATOM 488 CB ILE A 77 -9.077 -4.795 -0.683 1.00 4.14 C ATOM 489 CG1 ILE A 77 -10.532 -4.842 -0.199 1.00 60.22 C ATOM 490 CG2 ILE A 77 -8.553 -6.205 -0.924 1.00 71.21 C ATOM 491 CD1 ILE A 77 -11.366 -3.670 -0.674 1.00 33.21 C ATOM 0 H ILE A 77 -9.037 -2.198 -0.136 1.00 74.21 H new ATOM 0 HA ILE A 77 -8.155 -4.626 1.257 1.00 44.12 H new ATOM 0 HB ILE A 77 -9.050 -4.246 -1.624 1.00 4.14 H new ATOM 0 HG12 ILE A 77 -10.992 -5.768 -0.544 1.00 60.22 H new ATOM 0 HG13 ILE A 77 -10.543 -4.868 0.891 1.00 60.22 H new ATOM 0 HG21 ILE A 77 -9.197 -6.715 -1.640 1.00 71.21 H new ATOM 0 HG22 ILE A 77 -7.539 -6.153 -1.321 1.00 71.21 H new ATOM 0 HG23 ILE A 77 -8.547 -6.757 0.016 1.00 71.21 H new ATOM 0 HD11 ILE A 77 -12.383 -3.769 -0.294 1.00 33.21 H new ATOM 0 HD12 ILE A 77 -10.930 -2.741 -0.307 1.00 33.21 H new ATOM 0 HD13 ILE A 77 -11.386 -3.655 -1.764 1.00 33.21 H new ATOM 503 N TYR A 78 -5.784 -4.400 0.525 1.00 11.34 N ATOM 504 CA TYR A 78 -4.402 -4.424 0.061 1.00 65.10 C ATOM 505 C TYR A 78 -4.141 -5.701 -0.722 1.00 73.15 C ATOM 506 O TYR A 78 -4.453 -6.794 -0.252 1.00 51.52 O ATOM 507 CB TYR A 78 -3.418 -4.346 1.236 1.00 12.42 C ATOM 508 CG TYR A 78 -3.569 -3.118 2.099 1.00 13.12 C ATOM 509 CD1 TYR A 78 -4.464 -3.101 3.161 1.00 33.32 C ATOM 510 CD2 TYR A 78 -2.800 -1.987 1.867 1.00 71.31 C ATOM 511 CE1 TYR A 78 -4.592 -1.988 3.964 1.00 31.42 C ATOM 512 CE2 TYR A 78 -2.917 -0.871 2.672 1.00 21.44 C ATOM 513 CZ TYR A 78 -3.818 -0.875 3.719 1.00 51.31 C ATOM 514 OH TYR A 78 -3.938 0.229 4.528 1.00 30.14 O ATOM 0 H TYR A 78 -5.919 -4.766 1.467 1.00 11.34 H new ATOM 0 HA TYR A 78 -4.250 -3.555 -0.579 1.00 65.10 H new ATOM 0 HB2 TYR A 78 -3.546 -5.231 1.860 1.00 12.42 H new ATOM 0 HB3 TYR A 78 -2.401 -4.376 0.844 1.00 12.42 H new ATOM 0 HD1 TYR A 78 -5.069 -3.973 3.361 1.00 33.32 H new ATOM 0 HD2 TYR A 78 -2.100 -1.979 1.045 1.00 71.31 H new ATOM 0 HE1 TYR A 78 -5.297 -1.988 4.782 1.00 31.42 H new ATOM 0 HE2 TYR A 78 -2.307 0.000 2.484 1.00 21.44 H new ATOM 0 HH TYR A 78 -4.242 -0.049 5.417 1.00 30.14 H new ATOM 524 N LYS A 79 -3.584 -5.561 -1.910 1.00 24.34 N ATOM 525 CA LYS A 79 -3.271 -6.708 -2.744 1.00 62.31 C ATOM 526 C LYS A 79 -1.924 -6.503 -3.429 1.00 23.42 C ATOM 527 O LYS A 79 -1.537 -5.374 -3.724 1.00 20.34 O ATOM 528 CB LYS A 79 -4.377 -6.909 -3.788 1.00 65.10 C ATOM 529 CG LYS A 79 -4.465 -5.771 -4.791 1.00 34.02 C ATOM 530 CD LYS A 79 -5.775 -5.774 -5.561 1.00 15.33 C ATOM 531 CE LYS A 79 -6.944 -5.386 -4.669 1.00 34.30 C ATOM 532 NZ LYS A 79 -8.168 -5.096 -5.461 1.00 75.23 N ATOM 0 H LYS A 79 -3.338 -4.661 -2.321 1.00 24.34 H new ATOM 0 HA LYS A 79 -3.211 -7.600 -2.120 1.00 62.31 H new ATOM 0 HB2 LYS A 79 -4.199 -7.843 -4.322 1.00 65.10 H new ATOM 0 HB3 LYS A 79 -5.335 -7.011 -3.278 1.00 65.10 H new ATOM 0 HG2 LYS A 79 -4.357 -4.821 -4.268 1.00 34.02 H new ATOM 0 HG3 LYS A 79 -3.634 -5.845 -5.493 1.00 34.02 H new ATOM 0 HD2 LYS A 79 -5.708 -5.079 -6.398 1.00 15.33 H new ATOM 0 HD3 LYS A 79 -5.949 -6.764 -5.982 1.00 15.33 H new ATOM 0 HE2 LYS A 79 -7.149 -6.193 -3.966 1.00 34.30 H new ATOM 0 HE3 LYS A 79 -6.676 -4.509 -4.079 1.00 34.30 H new ATOM 0 HZ1 LYS A 79 -8.943 -4.835 -4.819 1.00 75.23 H new ATOM 0 HZ2 LYS A 79 -7.980 -4.309 -6.115 1.00 75.23 H new ATOM 0 HZ3 LYS A 79 -8.438 -5.941 -6.005 1.00 75.23 H new ATOM 546 N LEU A 80 -1.197 -7.582 -3.646 1.00 22.02 N ATOM 547 CA LEU A 80 0.059 -7.507 -4.375 1.00 51.11 C ATOM 548 C LEU A 80 -0.218 -7.608 -5.866 1.00 52.14 C ATOM 549 O LEU A 80 -0.519 -8.691 -6.371 1.00 43.31 O ATOM 550 CB LEU A 80 1.008 -8.630 -3.945 1.00 60.34 C ATOM 551 CG LEU A 80 2.403 -8.585 -4.576 1.00 65.41 C ATOM 552 CD1 LEU A 80 3.168 -7.356 -4.105 1.00 2.14 C ATOM 553 CD2 LEU A 80 3.176 -9.855 -4.248 1.00 71.15 C ATOM 0 H LEU A 80 -1.451 -8.518 -3.330 1.00 22.02 H new ATOM 0 HA LEU A 80 0.537 -6.553 -4.152 1.00 51.11 H new ATOM 0 HB2 LEU A 80 1.116 -8.597 -2.861 1.00 60.34 H new ATOM 0 HB3 LEU A 80 0.547 -9.587 -4.190 1.00 60.34 H new ATOM 0 HG LEU A 80 2.288 -8.520 -5.658 1.00 65.41 H new ATOM 0 HD11 LEU A 80 4.156 -7.344 -4.565 1.00 2.14 H new ATOM 0 HD12 LEU A 80 2.623 -6.456 -4.391 1.00 2.14 H new ATOM 0 HD13 LEU A 80 3.273 -7.386 -3.021 1.00 2.14 H new ATOM 0 HD21 LEU A 80 4.165 -9.807 -4.704 1.00 71.15 H new ATOM 0 HD22 LEU A 80 3.279 -9.949 -3.167 1.00 71.15 H new ATOM 0 HD23 LEU A 80 2.638 -10.719 -4.638 1.00 71.15 H new ATOM 565 N GLU A 81 -0.137 -6.488 -6.569 1.00 41.55 N ATOM 566 CA GLU A 81 -0.468 -6.488 -7.986 1.00 21.34 C ATOM 567 C GLU A 81 0.755 -6.774 -8.851 1.00 32.30 C ATOM 568 O GLU A 81 0.624 -7.222 -9.989 1.00 72.22 O ATOM 569 CB GLU A 81 -1.129 -5.175 -8.425 1.00 74.30 C ATOM 570 CG GLU A 81 -0.281 -3.928 -8.226 1.00 71.12 C ATOM 571 CD GLU A 81 -0.779 -2.766 -9.073 1.00 25.02 C ATOM 572 OE1 GLU A 81 -1.838 -2.185 -8.747 1.00 20.12 O ATOM 573 OE2 GLU A 81 -0.126 -2.441 -10.087 1.00 40.11 O ATOM 0 H GLU A 81 0.149 -5.585 -6.191 1.00 41.55 H new ATOM 0 HA GLU A 81 -1.189 -7.293 -8.131 1.00 21.34 H new ATOM 0 HB2 GLU A 81 -1.391 -5.253 -9.480 1.00 74.30 H new ATOM 0 HB3 GLU A 81 -2.061 -5.053 -7.874 1.00 74.30 H new ATOM 0 HG2 GLU A 81 -0.294 -3.643 -7.174 1.00 71.12 H new ATOM 0 HG3 GLU A 81 0.755 -4.148 -8.483 1.00 71.12 H new ATOM 580 N SER A 82 1.943 -6.511 -8.323 1.00 10.12 N ATOM 581 CA SER A 82 3.172 -6.752 -9.070 1.00 61.22 C ATOM 582 C SER A 82 4.339 -7.007 -8.125 1.00 14.43 C ATOM 583 O SER A 82 4.416 -6.417 -7.046 1.00 63.40 O ATOM 584 CB SER A 82 3.483 -5.561 -9.983 1.00 73.51 C ATOM 585 OG SER A 82 2.427 -5.340 -10.902 1.00 24.33 O ATOM 0 H SER A 82 2.083 -6.133 -7.386 1.00 10.12 H new ATOM 0 HA SER A 82 3.027 -7.640 -9.685 1.00 61.22 H new ATOM 0 HB2 SER A 82 3.639 -4.666 -9.380 1.00 73.51 H new ATOM 0 HB3 SER A 82 4.410 -5.746 -10.526 1.00 73.51 H new ATOM 0 HG SER A 82 2.646 -4.575 -11.474 1.00 24.33 H new ATOM 591 N GLN A 83 5.231 -7.899 -8.525 1.00 40.03 N ATOM 592 CA GLN A 83 6.422 -8.194 -7.748 1.00 61.44 C ATOM 593 C GLN A 83 7.573 -8.524 -8.691 1.00 12.12 C ATOM 594 O GLN A 83 7.555 -9.549 -9.371 1.00 21.21 O ATOM 595 CB GLN A 83 6.154 -9.356 -6.780 1.00 10.22 C ATOM 596 CG GLN A 83 7.203 -9.507 -5.684 1.00 72.21 C ATOM 597 CD GLN A 83 8.487 -10.158 -6.163 1.00 62.31 C ATOM 598 OE1 GLN A 83 8.474 -11.020 -7.043 1.00 40.12 O ATOM 599 NE2 GLN A 83 9.606 -9.735 -5.601 1.00 52.41 N ATOM 0 H GLN A 83 5.151 -8.434 -9.390 1.00 40.03 H new ATOM 0 HA GLN A 83 6.693 -7.321 -7.154 1.00 61.44 H new ATOM 0 HB2 GLN A 83 5.178 -9.211 -6.317 1.00 10.22 H new ATOM 0 HB3 GLN A 83 6.102 -10.284 -7.349 1.00 10.22 H new ATOM 0 HG2 GLN A 83 7.434 -8.524 -5.275 1.00 72.21 H new ATOM 0 HG3 GLN A 83 6.785 -10.101 -4.871 1.00 72.21 H new ATOM 0 HE21 GLN A 83 9.573 -9.019 -4.875 1.00 52.41 H new ATOM 0 HE22 GLN A 83 10.502 -10.124 -5.893 1.00 52.41 H new ATOM 608 N THR A 84 8.557 -7.641 -8.743 1.00 3.41 N ATOM 609 CA THR A 84 9.703 -7.813 -9.627 1.00 32.15 C ATOM 610 C THR A 84 10.975 -7.294 -8.969 1.00 35.00 C ATOM 611 O THR A 84 10.930 -6.339 -8.196 1.00 25.24 O ATOM 612 CB THR A 84 9.495 -7.063 -10.961 1.00 14.10 C ATOM 613 OG1 THR A 84 9.040 -5.727 -10.701 1.00 12.33 O ATOM 614 CG2 THR A 84 8.494 -7.776 -11.855 1.00 1.04 C ATOM 0 H THR A 84 8.586 -6.791 -8.180 1.00 3.41 H new ATOM 0 HA THR A 84 9.800 -8.881 -9.825 1.00 32.15 H new ATOM 0 HB THR A 84 10.453 -7.036 -11.481 1.00 14.10 H new ATOM 0 HG1 THR A 84 8.911 -5.254 -11.550 1.00 12.33 H new ATOM 0 HG21 THR A 84 8.374 -7.218 -12.784 1.00 1.04 H new ATOM 0 HG22 THR A 84 8.856 -8.780 -12.078 1.00 1.04 H new ATOM 0 HG23 THR A 84 7.533 -7.842 -11.345 1.00 1.04 H new ATOM 622 N GLY A 85 12.100 -7.929 -9.255 1.00 41.55 N ATOM 623 CA GLY A 85 13.368 -7.411 -8.785 1.00 61.42 C ATOM 624 C GLY A 85 14.288 -8.482 -8.244 1.00 24.23 C ATOM 625 O GLY A 85 13.937 -9.664 -8.246 1.00 22.05 O ATOM 0 H GLY A 85 12.159 -8.789 -9.801 1.00 41.55 H new ATOM 0 HA2 GLY A 85 13.867 -6.893 -9.604 1.00 61.42 H new ATOM 0 HA3 GLY A 85 13.184 -6.672 -8.005 1.00 61.42 H new ATOM 629 N PRO A 86 15.485 -8.087 -7.787 1.00 51.54 N ATOM 630 CA PRO A 86 16.458 -9.005 -7.185 1.00 73.10 C ATOM 631 C PRO A 86 15.984 -9.554 -5.845 1.00 44.44 C ATOM 632 O PRO A 86 14.886 -9.246 -5.395 1.00 54.42 O ATOM 633 CB PRO A 86 17.698 -8.132 -6.991 1.00 51.14 C ATOM 634 CG PRO A 86 17.184 -6.737 -6.929 1.00 71.20 C ATOM 635 CD PRO A 86 15.986 -6.701 -7.829 1.00 63.50 C ATOM 0 HA PRO A 86 16.629 -9.882 -7.810 1.00 73.10 H new ATOM 0 HB2 PRO A 86 18.228 -8.398 -6.076 1.00 51.14 H new ATOM 0 HB3 PRO A 86 18.401 -8.257 -7.815 1.00 51.14 H new ATOM 0 HG2 PRO A 86 16.914 -6.465 -5.909 1.00 71.20 H new ATOM 0 HG3 PRO A 86 17.942 -6.026 -7.259 1.00 71.20 H new ATOM 0 HD2 PRO A 86 15.238 -5.992 -7.474 1.00 63.50 H new ATOM 0 HD3 PRO A 86 16.253 -6.401 -8.842 1.00 63.50 H new ATOM 643 N VAL A 87 16.815 -10.364 -5.209 1.00 32.44 N ATOM 644 CA VAL A 87 16.457 -10.943 -3.921 1.00 35.40 C ATOM 645 C VAL A 87 16.889 -10.035 -2.770 1.00 13.24 C ATOM 646 O VAL A 87 16.241 -9.991 -1.723 1.00 64.53 O ATOM 647 CB VAL A 87 17.064 -12.353 -3.741 1.00 53.20 C ATOM 648 CG1 VAL A 87 18.583 -12.317 -3.839 1.00 22.22 C ATOM 649 CG2 VAL A 87 16.617 -12.972 -2.423 1.00 15.45 C ATOM 0 H VAL A 87 17.734 -10.635 -5.558 1.00 32.44 H new ATOM 0 HA VAL A 87 15.371 -11.036 -3.904 1.00 35.40 H new ATOM 0 HB VAL A 87 16.695 -12.981 -4.552 1.00 53.20 H new ATOM 0 HG11 VAL A 87 18.980 -13.324 -3.708 1.00 22.22 H new ATOM 0 HG12 VAL A 87 18.876 -11.936 -4.817 1.00 22.22 H new ATOM 0 HG13 VAL A 87 18.982 -11.666 -3.062 1.00 22.22 H new ATOM 0 HG21 VAL A 87 17.057 -13.964 -2.319 1.00 15.45 H new ATOM 0 HG22 VAL A 87 16.943 -12.342 -1.596 1.00 15.45 H new ATOM 0 HG23 VAL A 87 15.530 -13.054 -2.410 1.00 15.45 H new ATOM 659 N HIS A 88 17.977 -9.299 -2.969 1.00 33.31 N ATOM 660 CA HIS A 88 18.465 -8.390 -1.939 1.00 32.04 C ATOM 661 C HIS A 88 17.552 -7.174 -1.833 1.00 31.10 C ATOM 662 O HIS A 88 17.420 -6.569 -0.767 1.00 62.33 O ATOM 663 CB HIS A 88 19.916 -7.962 -2.218 1.00 65.41 C ATOM 664 CG HIS A 88 20.112 -7.167 -3.478 1.00 22.30 C ATOM 665 ND1 HIS A 88 20.482 -7.715 -4.688 1.00 14.24 N ATOM 666 CD2 HIS A 88 19.984 -5.835 -3.699 1.00 42.41 C ATOM 667 CE1 HIS A 88 20.563 -6.721 -5.581 1.00 62.12 C ATOM 668 NE2 HIS A 88 20.270 -5.560 -5.031 1.00 71.12 N ATOM 0 H HIS A 88 18.532 -9.313 -3.824 1.00 33.31 H new ATOM 0 HA HIS A 88 18.454 -8.917 -0.985 1.00 32.04 H new ATOM 0 HB2 HIS A 88 20.273 -7.372 -1.374 1.00 65.41 H new ATOM 0 HB3 HIS A 88 20.539 -8.855 -2.269 1.00 65.41 H new ATOM 0 HD2 HIS A 88 19.704 -5.103 -2.956 1.00 42.41 H new ATOM 0 HE1 HIS A 88 20.834 -6.854 -6.618 1.00 62.12 H new ATOM 0 HE2 HIS A 88 20.256 -4.648 -5.488 1.00 71.12 H new ATOM 676 N ALA A 89 16.908 -6.835 -2.944 1.00 22.22 N ATOM 677 CA ALA A 89 15.979 -5.717 -2.973 1.00 45.23 C ATOM 678 C ALA A 89 14.866 -5.971 -3.982 1.00 53.15 C ATOM 679 O ALA A 89 14.871 -5.414 -5.081 1.00 21.12 O ATOM 680 CB ALA A 89 16.709 -4.420 -3.292 1.00 1.33 C ATOM 0 H ALA A 89 17.014 -7.320 -3.835 1.00 22.22 H new ATOM 0 HA ALA A 89 15.529 -5.620 -1.985 1.00 45.23 H new ATOM 0 HB1 ALA A 89 15.996 -3.596 -3.309 1.00 1.33 H new ATOM 0 HB2 ALA A 89 17.464 -4.231 -2.529 1.00 1.33 H new ATOM 0 HB3 ALA A 89 17.190 -4.504 -4.266 1.00 1.33 H new ATOM 686 N PRO A 90 13.912 -6.849 -3.637 1.00 52.42 N ATOM 687 CA PRO A 90 12.775 -7.143 -4.495 1.00 74.53 C ATOM 688 C PRO A 90 11.724 -6.049 -4.404 1.00 65.52 C ATOM 689 O PRO A 90 11.385 -5.595 -3.315 1.00 52.32 O ATOM 690 CB PRO A 90 12.218 -8.465 -3.950 1.00 2.22 C ATOM 691 CG PRO A 90 13.055 -8.831 -2.763 1.00 65.32 C ATOM 692 CD PRO A 90 13.857 -7.615 -2.388 1.00 3.41 C ATOM 0 HA PRO A 90 13.060 -7.206 -5.545 1.00 74.53 H new ATOM 0 HB2 PRO A 90 11.171 -8.356 -3.666 1.00 2.22 H new ATOM 0 HB3 PRO A 90 12.262 -9.245 -4.710 1.00 2.22 H new ATOM 0 HG2 PRO A 90 12.425 -9.147 -1.932 1.00 65.32 H new ATOM 0 HG3 PRO A 90 13.713 -9.667 -3.000 1.00 65.32 H new ATOM 0 HD2 PRO A 90 13.379 -7.048 -1.589 1.00 3.41 H new ATOM 0 HD3 PRO A 90 14.853 -7.883 -2.036 1.00 3.41 H new ATOM 700 N LEU A 91 11.211 -5.619 -5.536 1.00 53.21 N ATOM 701 CA LEU A 91 10.230 -4.554 -5.545 1.00 53.13 C ATOM 702 C LEU A 91 8.827 -5.139 -5.505 1.00 42.32 C ATOM 703 O LEU A 91 8.383 -5.814 -6.437 1.00 33.41 O ATOM 704 CB LEU A 91 10.420 -3.645 -6.768 1.00 42.14 C ATOM 705 CG LEU A 91 9.647 -2.316 -6.746 1.00 4.53 C ATOM 706 CD1 LEU A 91 8.183 -2.519 -7.092 1.00 2.21 C ATOM 707 CD2 LEU A 91 9.778 -1.642 -5.388 1.00 60.15 C ATOM 0 H LEU A 91 11.454 -5.986 -6.456 1.00 53.21 H new ATOM 0 HA LEU A 91 10.371 -3.939 -4.656 1.00 53.13 H new ATOM 0 HB2 LEU A 91 11.482 -3.423 -6.869 1.00 42.14 H new ATOM 0 HB3 LEU A 91 10.124 -4.200 -7.658 1.00 42.14 H new ATOM 0 HG LEU A 91 10.085 -1.668 -7.505 1.00 4.53 H new ATOM 0 HD11 LEU A 91 7.667 -1.559 -7.067 1.00 2.21 H new ATOM 0 HD12 LEU A 91 8.101 -2.949 -8.090 1.00 2.21 H new ATOM 0 HD13 LEU A 91 7.728 -3.195 -6.368 1.00 2.21 H new ATOM 0 HD21 LEU A 91 9.224 -0.703 -5.393 1.00 60.15 H new ATOM 0 HD22 LEU A 91 9.375 -2.297 -4.616 1.00 60.15 H new ATOM 0 HD23 LEU A 91 10.829 -1.442 -5.181 1.00 60.15 H new ATOM 719 N PHE A 92 8.148 -4.880 -4.409 1.00 60.24 N ATOM 720 CA PHE A 92 6.780 -5.322 -4.224 1.00 41.42 C ATOM 721 C PHE A 92 5.840 -4.162 -4.487 1.00 33.22 C ATOM 722 O PHE A 92 6.077 -3.048 -4.020 1.00 11.43 O ATOM 723 CB PHE A 92 6.567 -5.859 -2.805 1.00 63.23 C ATOM 724 CG PHE A 92 7.243 -7.173 -2.541 1.00 13.22 C ATOM 725 CD1 PHE A 92 8.621 -7.257 -2.462 1.00 10.43 C ATOM 726 CD2 PHE A 92 6.494 -8.325 -2.357 1.00 2.12 C ATOM 727 CE1 PHE A 92 9.242 -8.461 -2.205 1.00 20.11 C ATOM 728 CE2 PHE A 92 7.108 -9.534 -2.102 1.00 32.24 C ATOM 729 CZ PHE A 92 8.483 -9.602 -2.025 1.00 74.15 C ATOM 0 H PHE A 92 8.527 -4.357 -3.620 1.00 60.24 H new ATOM 0 HA PHE A 92 6.573 -6.130 -4.926 1.00 41.42 H new ATOM 0 HB2 PHE A 92 6.935 -5.123 -2.090 1.00 63.23 H new ATOM 0 HB3 PHE A 92 5.497 -5.970 -2.626 1.00 63.23 H new ATOM 0 HD1 PHE A 92 9.218 -6.368 -2.603 1.00 10.43 H new ATOM 0 HD2 PHE A 92 5.417 -8.275 -2.414 1.00 2.12 H new ATOM 0 HE1 PHE A 92 10.319 -8.512 -2.144 1.00 20.11 H new ATOM 0 HE2 PHE A 92 6.513 -10.425 -1.963 1.00 32.24 H new ATOM 0 HZ PHE A 92 8.967 -10.546 -1.824 1.00 74.15 H new ATOM 739 N THR A 93 4.790 -4.417 -5.242 1.00 21.34 N ATOM 740 CA THR A 93 3.843 -3.387 -5.593 1.00 34.30 C ATOM 741 C THR A 93 2.471 -3.730 -5.028 1.00 0.40 C ATOM 742 O THR A 93 1.743 -4.553 -5.587 1.00 24.33 O ATOM 743 CB THR A 93 3.761 -3.219 -7.121 1.00 21.50 C ATOM 744 OG1 THR A 93 5.086 -3.137 -7.666 1.00 52.43 O ATOM 745 CG2 THR A 93 2.990 -1.967 -7.491 1.00 52.14 C ATOM 0 H THR A 93 4.573 -5.337 -5.625 1.00 21.34 H new ATOM 0 HA THR A 93 4.181 -2.444 -5.163 1.00 34.30 H new ATOM 0 HB THR A 93 3.239 -4.083 -7.533 1.00 21.50 H new ATOM 0 HG1 THR A 93 5.034 -3.032 -8.639 1.00 52.43 H new ATOM 0 HG21 THR A 93 2.948 -1.873 -8.576 1.00 52.14 H new ATOM 0 HG22 THR A 93 1.978 -2.032 -7.093 1.00 52.14 H new ATOM 0 HG23 THR A 93 3.490 -1.094 -7.071 1.00 52.14 H new ATOM 753 N ILE A 94 2.152 -3.130 -3.898 1.00 21.42 N ATOM 754 CA ILE A 94 0.886 -3.370 -3.232 1.00 43.54 C ATOM 755 C ILE A 94 -0.111 -2.291 -3.612 1.00 13.14 C ATOM 756 O ILE A 94 0.185 -1.099 -3.539 1.00 14.12 O ATOM 757 CB ILE A 94 1.059 -3.396 -1.696 1.00 12.51 C ATOM 758 CG1 ILE A 94 1.898 -4.609 -1.274 1.00 24.10 C ATOM 759 CG2 ILE A 94 -0.296 -3.405 -0.991 1.00 63.42 C ATOM 760 CD1 ILE A 94 1.122 -5.904 -1.186 1.00 20.31 C ATOM 0 H ILE A 94 2.759 -2.466 -3.417 1.00 21.42 H new ATOM 0 HA ILE A 94 0.515 -4.343 -3.553 1.00 43.54 H new ATOM 0 HB ILE A 94 1.585 -2.489 -1.397 1.00 12.51 H new ATOM 0 HG12 ILE A 94 2.714 -4.736 -1.985 1.00 24.10 H new ATOM 0 HG13 ILE A 94 2.350 -4.403 -0.304 1.00 24.10 H new ATOM 0 HG21 ILE A 94 -0.144 -3.423 0.088 1.00 63.42 H new ATOM 0 HG22 ILE A 94 -0.854 -2.509 -1.264 1.00 63.42 H new ATOM 0 HG23 ILE A 94 -0.858 -4.289 -1.294 1.00 63.42 H new ATOM 0 HD11 ILE A 94 1.791 -6.709 -0.882 1.00 20.31 H new ATOM 0 HD12 ILE A 94 0.322 -5.800 -0.453 1.00 20.31 H new ATOM 0 HD13 ILE A 94 0.693 -6.138 -2.160 1.00 20.31 H new ATOM 772 N SER A 95 -1.274 -2.718 -4.040 1.00 73.45 N ATOM 773 CA SER A 95 -2.333 -1.809 -4.392 1.00 23.52 C ATOM 774 C SER A 95 -3.450 -1.878 -3.369 1.00 64.34 C ATOM 775 O SER A 95 -3.911 -2.962 -3.008 1.00 51.12 O ATOM 776 CB SER A 95 -2.857 -2.146 -5.782 1.00 35.41 C ATOM 777 OG SER A 95 -2.829 -3.543 -6.013 1.00 21.33 O ATOM 0 H SER A 95 -1.511 -3.704 -4.153 1.00 73.45 H new ATOM 0 HA SER A 95 -1.942 -0.791 -4.400 1.00 23.52 H new ATOM 0 HB2 SER A 95 -3.877 -1.777 -5.889 1.00 35.41 H new ATOM 0 HB3 SER A 95 -2.254 -1.638 -6.534 1.00 35.41 H new ATOM 0 HG SER A 95 -3.443 -3.766 -6.744 1.00 21.33 H new ATOM 783 N VAL A 96 -3.866 -0.726 -2.886 1.00 60.31 N ATOM 784 CA VAL A 96 -4.973 -0.658 -1.959 1.00 3.25 C ATOM 785 C VAL A 96 -6.057 0.248 -2.513 1.00 51.44 C ATOM 786 O VAL A 96 -5.805 1.398 -2.879 1.00 4.13 O ATOM 787 CB VAL A 96 -4.538 -0.181 -0.554 1.00 45.22 C ATOM 788 CG1 VAL A 96 -3.898 1.201 -0.606 1.00 64.02 C ATOM 789 CG2 VAL A 96 -5.723 -0.197 0.398 1.00 65.33 C ATOM 0 H VAL A 96 -3.453 0.176 -3.121 1.00 60.31 H new ATOM 0 HA VAL A 96 -5.365 -1.669 -1.844 1.00 3.25 H new ATOM 0 HB VAL A 96 -3.783 -0.873 -0.181 1.00 45.22 H new ATOM 0 HG11 VAL A 96 -3.605 1.504 0.399 1.00 64.02 H new ATOM 0 HG12 VAL A 96 -3.017 1.170 -1.247 1.00 64.02 H new ATOM 0 HG13 VAL A 96 -4.614 1.919 -1.007 1.00 64.02 H new ATOM 0 HG21 VAL A 96 -5.403 0.141 1.383 1.00 65.33 H new ATOM 0 HG22 VAL A 96 -6.501 0.467 0.022 1.00 65.33 H new ATOM 0 HG23 VAL A 96 -6.116 -1.211 0.472 1.00 65.33 H new ATOM 799 N GLU A 97 -7.255 -0.282 -2.608 1.00 13.34 N ATOM 800 CA GLU A 97 -8.364 0.472 -3.143 1.00 75.52 C ATOM 801 C GLU A 97 -9.173 1.062 -2.002 1.00 73.13 C ATOM 802 O GLU A 97 -9.803 0.339 -1.234 1.00 63.23 O ATOM 803 CB GLU A 97 -9.219 -0.430 -4.021 1.00 71.04 C ATOM 804 CG GLU A 97 -9.949 0.310 -5.124 1.00 34.15 C ATOM 805 CD GLU A 97 -10.342 -0.607 -6.263 1.00 63.31 C ATOM 806 OE1 GLU A 97 -9.463 -0.964 -7.075 1.00 34.25 O ATOM 807 OE2 GLU A 97 -11.528 -0.991 -6.346 1.00 21.24 O ATOM 0 H GLU A 97 -7.486 -1.233 -2.321 1.00 13.34 H new ATOM 0 HA GLU A 97 -7.995 1.292 -3.759 1.00 75.52 H new ATOM 0 HB2 GLU A 97 -8.584 -1.196 -4.467 1.00 71.04 H new ATOM 0 HB3 GLU A 97 -9.949 -0.945 -3.396 1.00 71.04 H new ATOM 0 HG2 GLU A 97 -10.842 0.781 -4.714 1.00 34.15 H new ATOM 0 HG3 GLU A 97 -9.314 1.109 -5.506 1.00 34.15 H new ATOM 814 N VAL A 98 -9.128 2.378 -1.881 1.00 13.23 N ATOM 815 CA VAL A 98 -9.764 3.066 -0.771 1.00 5.33 C ATOM 816 C VAL A 98 -10.734 4.120 -1.280 1.00 64.14 C ATOM 817 O VAL A 98 -10.364 4.977 -2.081 1.00 63.31 O ATOM 818 CB VAL A 98 -8.730 3.745 0.152 1.00 33.42 C ATOM 819 CG1 VAL A 98 -9.413 4.340 1.374 1.00 34.20 C ATOM 820 CG2 VAL A 98 -7.644 2.770 0.573 1.00 12.34 C ATOM 0 H VAL A 98 -8.655 2.994 -2.542 1.00 13.23 H new ATOM 0 HA VAL A 98 -10.302 2.311 -0.198 1.00 5.33 H new ATOM 0 HB VAL A 98 -8.259 4.551 -0.411 1.00 33.42 H new ATOM 0 HG11 VAL A 98 -8.668 4.814 2.013 1.00 34.20 H new ATOM 0 HG12 VAL A 98 -10.144 5.083 1.056 1.00 34.20 H new ATOM 0 HG13 VAL A 98 -9.917 3.550 1.930 1.00 34.20 H new ATOM 0 HG21 VAL A 98 -6.931 3.278 1.222 1.00 12.34 H new ATOM 0 HG22 VAL A 98 -8.093 1.935 1.110 1.00 12.34 H new ATOM 0 HG23 VAL A 98 -7.127 2.397 -0.311 1.00 12.34 H new ATOM 830 N ASP A 99 -11.979 4.027 -0.820 1.00 43.34 N ATOM 831 CA ASP A 99 -13.045 4.973 -1.179 1.00 13.42 C ATOM 832 C ASP A 99 -13.326 4.973 -2.688 1.00 51.11 C ATOM 833 O ASP A 99 -14.110 5.778 -3.189 1.00 33.11 O ATOM 834 CB ASP A 99 -12.682 6.385 -0.698 1.00 45.30 C ATOM 835 CG ASP A 99 -13.873 7.321 -0.677 1.00 1.51 C ATOM 836 OD1 ASP A 99 -14.727 7.180 0.223 1.00 32.24 O ATOM 837 OD2 ASP A 99 -13.959 8.208 -1.549 1.00 42.25 O ATOM 0 H ASP A 99 -12.284 3.291 -0.184 1.00 43.34 H new ATOM 0 HA ASP A 99 -13.958 4.649 -0.680 1.00 13.42 H new ATOM 0 HB2 ASP A 99 -12.255 6.325 0.303 1.00 45.30 H new ATOM 0 HB3 ASP A 99 -11.912 6.799 -1.349 1.00 45.30 H new ATOM 842 N GLY A 100 -12.707 4.046 -3.407 1.00 52.02 N ATOM 843 CA GLY A 100 -12.891 3.977 -4.841 1.00 74.13 C ATOM 844 C GLY A 100 -11.622 4.304 -5.600 1.00 11.42 C ATOM 845 O GLY A 100 -11.530 4.060 -6.801 1.00 30.14 O ATOM 0 H GLY A 100 -12.080 3.340 -3.021 1.00 52.02 H new ATOM 0 HA2 GLY A 100 -13.227 2.977 -5.114 1.00 74.13 H new ATOM 0 HA3 GLY A 100 -13.678 4.670 -5.138 1.00 74.13 H new ATOM 849 N GLN A 101 -10.642 4.853 -4.897 1.00 64.52 N ATOM 850 CA GLN A 101 -9.367 5.204 -5.505 1.00 25.31 C ATOM 851 C GLN A 101 -8.366 4.084 -5.252 1.00 4.21 C ATOM 852 O GLN A 101 -8.262 3.588 -4.131 1.00 62.24 O ATOM 853 CB GLN A 101 -8.835 6.505 -4.903 1.00 4.13 C ATOM 854 CG GLN A 101 -7.892 7.282 -5.813 1.00 35.24 C ATOM 855 CD GLN A 101 -8.611 7.960 -6.966 1.00 41.22 C ATOM 856 OE1 GLN A 101 -9.068 9.097 -6.845 1.00 63.30 O ATOM 857 NE2 GLN A 101 -8.703 7.282 -8.098 1.00 2.24 N ATOM 0 H GLN A 101 -10.706 5.066 -3.901 1.00 64.52 H new ATOM 0 HA GLN A 101 -9.509 5.342 -6.577 1.00 25.31 H new ATOM 0 HB2 GLN A 101 -9.680 7.144 -4.646 1.00 4.13 H new ATOM 0 HB3 GLN A 101 -8.315 6.275 -3.973 1.00 4.13 H new ATOM 0 HG2 GLN A 101 -7.366 8.035 -5.226 1.00 35.24 H new ATOM 0 HG3 GLN A 101 -7.137 6.604 -6.210 1.00 35.24 H new ATOM 0 HE21 GLN A 101 -8.313 6.342 -8.162 1.00 2.24 H new ATOM 0 HE22 GLN A 101 -9.164 7.699 -8.906 1.00 2.24 H new ATOM 866 N LYS A 102 -7.641 3.679 -6.280 1.00 43.24 N ATOM 867 CA LYS A 102 -6.657 2.619 -6.131 1.00 25.52 C ATOM 868 C LYS A 102 -5.272 3.222 -5.918 1.00 4.34 C ATOM 869 O LYS A 102 -4.662 3.765 -6.843 1.00 74.01 O ATOM 870 CB LYS A 102 -6.678 1.695 -7.354 1.00 60.14 C ATOM 871 CG LYS A 102 -5.983 0.359 -7.130 1.00 64.23 C ATOM 872 CD LYS A 102 -4.496 0.416 -7.449 1.00 11.52 C ATOM 873 CE LYS A 102 -4.242 0.410 -8.947 1.00 21.22 C ATOM 874 NZ LYS A 102 -2.794 0.290 -9.263 1.00 61.23 N ATOM 0 H LYS A 102 -7.713 4.065 -7.222 1.00 43.24 H new ATOM 0 HA LYS A 102 -6.907 2.019 -5.256 1.00 25.52 H new ATOM 0 HB2 LYS A 102 -7.713 1.511 -7.640 1.00 60.14 H new ATOM 0 HB3 LYS A 102 -6.202 2.205 -8.191 1.00 60.14 H new ATOM 0 HG2 LYS A 102 -6.117 0.052 -6.093 1.00 64.23 H new ATOM 0 HG3 LYS A 102 -6.456 -0.402 -7.751 1.00 64.23 H new ATOM 0 HD2 LYS A 102 -4.064 1.315 -7.010 1.00 11.52 H new ATOM 0 HD3 LYS A 102 -3.993 -0.436 -6.991 1.00 11.52 H new ATOM 0 HE2 LYS A 102 -4.783 -0.419 -9.404 1.00 21.22 H new ATOM 0 HE3 LYS A 102 -4.635 1.327 -9.386 1.00 21.22 H new ATOM 0 HZ1 LYS A 102 -2.670 0.187 -10.290 1.00 61.23 H new ATOM 0 HZ2 LYS A 102 -2.296 1.143 -8.938 1.00 61.23 H new ATOM 0 HZ3 LYS A 102 -2.402 -0.544 -8.782 1.00 61.23 H new ATOM 888 N TYR A 103 -4.797 3.140 -4.686 1.00 1.41 N ATOM 889 CA TYR A 103 -3.502 3.690 -4.314 1.00 34.03 C ATOM 890 C TYR A 103 -2.424 2.629 -4.445 1.00 51.21 C ATOM 891 O TYR A 103 -2.699 1.438 -4.306 1.00 43.24 O ATOM 892 CB TYR A 103 -3.550 4.225 -2.883 1.00 3.12 C ATOM 893 CG TYR A 103 -4.587 5.307 -2.684 1.00 73.05 C ATOM 894 CD1 TYR A 103 -4.268 6.639 -2.885 1.00 32.04 C ATOM 895 CD2 TYR A 103 -5.887 4.994 -2.303 1.00 23.44 C ATOM 896 CE1 TYR A 103 -5.210 7.633 -2.714 1.00 75.54 C ATOM 897 CE2 TYR A 103 -6.837 5.983 -2.129 1.00 43.04 C ATOM 898 CZ TYR A 103 -6.492 7.301 -2.333 1.00 3.32 C ATOM 899 OH TYR A 103 -7.434 8.292 -2.163 1.00 24.32 O ATOM 0 H TYR A 103 -5.296 2.692 -3.917 1.00 1.41 H new ATOM 0 HA TYR A 103 -3.263 4.513 -4.987 1.00 34.03 H new ATOM 0 HB2 TYR A 103 -3.759 3.401 -2.201 1.00 3.12 H new ATOM 0 HB3 TYR A 103 -2.569 4.618 -2.616 1.00 3.12 H new ATOM 0 HD1 TYR A 103 -3.264 6.905 -3.181 1.00 32.04 H new ATOM 0 HD2 TYR A 103 -6.159 3.962 -2.140 1.00 23.44 H new ATOM 0 HE1 TYR A 103 -4.944 8.667 -2.878 1.00 75.54 H new ATOM 0 HE2 TYR A 103 -7.843 5.724 -1.835 1.00 43.04 H new ATOM 0 HH TYR A 103 -8.287 7.890 -1.895 1.00 24.32 H new ATOM 909 N LEU A 104 -1.202 3.055 -4.713 1.00 30.24 N ATOM 910 CA LEU A 104 -0.120 2.120 -4.964 1.00 71.04 C ATOM 911 C LEU A 104 1.036 2.348 -4.003 1.00 45.11 C ATOM 912 O LEU A 104 1.393 3.489 -3.702 1.00 62.01 O ATOM 913 CB LEU A 104 0.368 2.261 -6.403 1.00 12.54 C ATOM 914 CG LEU A 104 1.018 1.011 -6.982 1.00 41.23 C ATOM 915 CD1 LEU A 104 0.011 -0.127 -7.017 1.00 33.21 C ATOM 916 CD2 LEU A 104 1.565 1.293 -8.372 1.00 24.34 C ATOM 0 H LEU A 104 -0.935 4.038 -4.762 1.00 30.24 H new ATOM 0 HA LEU A 104 -0.501 1.111 -4.807 1.00 71.04 H new ATOM 0 HB2 LEU A 104 -0.477 2.539 -7.033 1.00 12.54 H new ATOM 0 HB3 LEU A 104 1.084 3.081 -6.450 1.00 12.54 H new ATOM 0 HG LEU A 104 1.852 0.717 -6.345 1.00 41.23 H new ATOM 0 HD11 LEU A 104 0.483 -1.018 -7.432 1.00 33.21 H new ATOM 0 HD12 LEU A 104 -0.335 -0.338 -6.005 1.00 33.21 H new ATOM 0 HD13 LEU A 104 -0.838 0.157 -7.639 1.00 33.21 H new ATOM 0 HD21 LEU A 104 2.026 0.390 -8.772 1.00 24.34 H new ATOM 0 HD22 LEU A 104 0.751 1.605 -9.027 1.00 24.34 H new ATOM 0 HD23 LEU A 104 2.310 2.086 -8.316 1.00 24.34 H new ATOM 928 N GLY A 105 1.612 1.259 -3.523 1.00 73.34 N ATOM 929 CA GLY A 105 2.756 1.338 -2.644 1.00 70.42 C ATOM 930 C GLY A 105 3.841 0.369 -3.056 1.00 31.11 C ATOM 931 O GLY A 105 3.565 -0.798 -3.340 1.00 4.52 O ATOM 0 H GLY A 105 1.302 0.310 -3.730 1.00 73.34 H new ATOM 0 HA2 GLY A 105 3.152 2.353 -2.651 1.00 70.42 H new ATOM 0 HA3 GLY A 105 2.445 1.124 -1.621 1.00 70.42 H new ATOM 935 N GLN A 106 5.071 0.850 -3.105 1.00 30.11 N ATOM 936 CA GLN A 106 6.186 0.039 -3.570 1.00 60.44 C ATOM 937 C GLN A 106 7.292 -0.022 -2.520 1.00 21.31 C ATOM 938 O GLN A 106 7.795 1.005 -2.072 1.00 52.03 O ATOM 939 CB GLN A 106 6.716 0.603 -4.886 1.00 24.40 C ATOM 940 CG GLN A 106 5.615 0.843 -5.907 1.00 25.20 C ATOM 941 CD GLN A 106 6.144 0.993 -7.311 1.00 73.42 C ATOM 942 OE1 GLN A 106 6.490 2.090 -7.746 1.00 22.22 O ATOM 943 NE2 GLN A 106 6.183 -0.109 -8.039 1.00 40.24 N ATOM 0 H GLN A 106 5.324 1.799 -2.829 1.00 30.11 H new ATOM 0 HA GLN A 106 5.835 -0.979 -3.737 1.00 60.44 H new ATOM 0 HB2 GLN A 106 7.236 1.541 -4.691 1.00 24.40 H new ATOM 0 HB3 GLN A 106 7.449 -0.087 -5.304 1.00 24.40 H new ATOM 0 HG2 GLN A 106 4.910 0.013 -5.876 1.00 25.20 H new ATOM 0 HG3 GLN A 106 5.062 1.742 -5.634 1.00 25.20 H new ATOM 0 HE21 GLN A 106 5.886 -0.997 -7.636 1.00 40.24 H new ATOM 0 HE22 GLN A 106 6.510 -0.071 -9.004 1.00 40.24 H new ATOM 952 N GLY A 107 7.659 -1.233 -2.128 1.00 72.42 N ATOM 953 CA GLY A 107 8.697 -1.420 -1.130 1.00 1.21 C ATOM 954 C GLY A 107 9.522 -2.654 -1.429 1.00 50.42 C ATOM 955 O GLY A 107 9.258 -3.340 -2.412 1.00 31.24 O ATOM 0 H GLY A 107 7.254 -2.098 -2.486 1.00 72.42 H new ATOM 0 HA2 GLY A 107 9.344 -0.543 -1.105 1.00 1.21 H new ATOM 0 HA3 GLY A 107 8.245 -1.511 -0.142 1.00 1.21 H new ATOM 959 N ARG A 108 10.512 -2.952 -0.588 1.00 20.45 N ATOM 960 CA ARG A 108 11.371 -4.117 -0.816 1.00 13.24 C ATOM 961 C ARG A 108 10.719 -5.382 -0.268 1.00 61.33 C ATOM 962 O ARG A 108 11.317 -6.458 -0.276 1.00 50.03 O ATOM 963 CB ARG A 108 12.747 -3.931 -0.171 1.00 12.44 C ATOM 964 CG ARG A 108 13.398 -2.590 -0.464 1.00 61.15 C ATOM 965 CD ARG A 108 13.483 -2.300 -1.953 1.00 32.14 C ATOM 966 NE ARG A 108 13.866 -0.909 -2.191 1.00 13.15 N ATOM 967 CZ ARG A 108 13.025 0.029 -2.626 1.00 12.11 C ATOM 968 NH1 ARG A 108 11.789 -0.298 -2.980 1.00 65.44 N ATOM 969 NH2 ARG A 108 13.419 1.291 -2.727 1.00 33.43 N ATOM 0 H ARG A 108 10.739 -2.412 0.247 1.00 20.45 H new ATOM 0 HA ARG A 108 11.503 -4.217 -1.893 1.00 13.24 H new ATOM 0 HB2 ARG A 108 12.648 -4.046 0.908 1.00 12.44 H new ATOM 0 HB3 ARG A 108 13.408 -4.726 -0.517 1.00 12.44 H new ATOM 0 HG2 ARG A 108 12.830 -1.799 0.026 1.00 61.15 H new ATOM 0 HG3 ARG A 108 14.400 -2.575 -0.036 1.00 61.15 H new ATOM 0 HD2 ARG A 108 14.210 -2.966 -2.417 1.00 32.14 H new ATOM 0 HD3 ARG A 108 12.520 -2.502 -2.423 1.00 32.14 H new ATOM 0 HE ARG A 108 14.834 -0.641 -2.014 1.00 13.15 H new ATOM 0 HH11 ARG A 108 11.481 -1.269 -2.919 1.00 65.44 H new ATOM 0 HH12 ARG A 108 11.147 0.421 -3.313 1.00 65.44 H new ATOM 0 HH21 ARG A 108 14.372 1.550 -2.471 1.00 33.43 H new ATOM 0 HH22 ARG A 108 12.769 2.003 -3.061 1.00 33.43 H new ATOM 983 N SER A 109 9.492 -5.242 0.217 1.00 14.03 N ATOM 984 CA SER A 109 8.740 -6.356 0.777 1.00 62.22 C ATOM 985 C SER A 109 7.258 -6.005 0.801 1.00 13.15 C ATOM 986 O SER A 109 6.905 -4.825 0.707 1.00 62.10 O ATOM 987 CB SER A 109 9.228 -6.678 2.195 1.00 60.02 C ATOM 988 OG SER A 109 10.593 -7.070 2.195 1.00 65.34 O ATOM 0 H SER A 109 8.991 -4.354 0.233 1.00 14.03 H new ATOM 0 HA SER A 109 8.895 -7.237 0.154 1.00 62.22 H new ATOM 0 HB2 SER A 109 9.099 -5.804 2.834 1.00 60.02 H new ATOM 0 HB3 SER A 109 8.618 -7.476 2.619 1.00 60.02 H new ATOM 0 HG SER A 109 10.888 -7.228 1.274 1.00 65.34 H new ATOM 994 N LYS A 110 6.397 -7.017 0.915 1.00 2.41 N ATOM 995 CA LYS A 110 4.954 -6.796 1.012 1.00 3.13 C ATOM 996 C LYS A 110 4.638 -5.831 2.148 1.00 71.32 C ATOM 997 O LYS A 110 3.788 -4.956 2.011 1.00 54.21 O ATOM 998 CB LYS A 110 4.208 -8.104 1.269 1.00 22.03 C ATOM 999 CG LYS A 110 4.116 -9.027 0.070 1.00 43.32 C ATOM 1000 CD LYS A 110 3.301 -10.262 0.406 1.00 31.50 C ATOM 1001 CE LYS A 110 3.117 -11.155 -0.806 1.00 2.44 C ATOM 1002 NZ LYS A 110 2.323 -12.366 -0.481 1.00 50.51 N ATOM 0 H LYS A 110 6.674 -7.998 0.942 1.00 2.41 H new ATOM 0 HA LYS A 110 4.628 -6.376 0.060 1.00 3.13 H new ATOM 0 HB2 LYS A 110 4.703 -8.635 2.082 1.00 22.03 H new ATOM 0 HB3 LYS A 110 3.199 -7.870 1.609 1.00 22.03 H new ATOM 0 HG2 LYS A 110 3.658 -8.500 -0.767 1.00 43.32 H new ATOM 0 HG3 LYS A 110 5.117 -9.321 -0.247 1.00 43.32 H new ATOM 0 HD2 LYS A 110 3.797 -10.821 1.199 1.00 31.50 H new ATOM 0 HD3 LYS A 110 2.326 -9.962 0.789 1.00 31.50 H new ATOM 0 HE2 LYS A 110 2.619 -10.595 -1.598 1.00 2.44 H new ATOM 0 HE3 LYS A 110 4.093 -11.452 -1.190 1.00 2.44 H new ATOM 0 HZ1 LYS A 110 2.218 -12.952 -1.334 1.00 50.51 H new ATOM 0 HZ2 LYS A 110 2.811 -12.913 0.257 1.00 50.51 H new ATOM 0 HZ3 LYS A 110 1.383 -12.083 -0.138 1.00 50.51 H new ATOM 1016 N LYS A 111 5.334 -6.013 3.265 1.00 33.23 N ATOM 1017 CA LYS A 111 5.157 -5.186 4.449 1.00 12.44 C ATOM 1018 C LYS A 111 5.326 -3.707 4.116 1.00 63.50 C ATOM 1019 O LYS A 111 4.431 -2.897 4.357 1.00 75.42 O ATOM 1020 CB LYS A 111 6.181 -5.605 5.507 1.00 4.42 C ATOM 1021 CG LYS A 111 6.193 -4.725 6.739 1.00 15.25 C ATOM 1022 CD LYS A 111 7.371 -5.052 7.633 1.00 74.21 C ATOM 1023 CE LYS A 111 7.463 -4.069 8.778 1.00 31.24 C ATOM 1024 NZ LYS A 111 8.633 -4.337 9.653 1.00 42.11 N ATOM 0 H LYS A 111 6.039 -6.742 3.373 1.00 33.23 H new ATOM 0 HA LYS A 111 4.146 -5.329 4.831 1.00 12.44 H new ATOM 0 HB2 LYS A 111 5.976 -6.632 5.809 1.00 4.42 H new ATOM 0 HB3 LYS A 111 7.174 -5.597 5.059 1.00 4.42 H new ATOM 0 HG2 LYS A 111 6.239 -3.678 6.441 1.00 15.25 H new ATOM 0 HG3 LYS A 111 5.264 -4.858 7.293 1.00 15.25 H new ATOM 0 HD2 LYS A 111 7.267 -6.064 8.024 1.00 74.21 H new ATOM 0 HD3 LYS A 111 8.293 -5.028 7.052 1.00 74.21 H new ATOM 0 HE2 LYS A 111 7.533 -3.056 8.381 1.00 31.24 H new ATOM 0 HE3 LYS A 111 6.549 -4.117 9.371 1.00 31.24 H new ATOM 0 HZ1 LYS A 111 8.657 -3.640 10.424 1.00 42.11 H new ATOM 0 HZ2 LYS A 111 8.555 -5.294 10.054 1.00 42.11 H new ATOM 0 HZ3 LYS A 111 9.508 -4.266 9.095 1.00 42.11 H new ATOM 1038 N VAL A 112 6.477 -3.368 3.547 1.00 1.40 N ATOM 1039 CA VAL A 112 6.790 -1.988 3.213 1.00 53.14 C ATOM 1040 C VAL A 112 5.848 -1.461 2.136 1.00 72.23 C ATOM 1041 O VAL A 112 5.318 -0.360 2.251 1.00 42.14 O ATOM 1042 CB VAL A 112 8.251 -1.842 2.740 1.00 41.15 C ATOM 1043 CG1 VAL A 112 8.586 -0.382 2.461 1.00 5.11 C ATOM 1044 CG2 VAL A 112 9.206 -2.430 3.772 1.00 12.54 C ATOM 0 H VAL A 112 7.211 -4.035 3.307 1.00 1.40 H new ATOM 0 HA VAL A 112 6.658 -1.399 4.120 1.00 53.14 H new ATOM 0 HB VAL A 112 8.368 -2.397 1.809 1.00 41.15 H new ATOM 0 HG11 VAL A 112 9.621 -0.303 2.129 1.00 5.11 H new ATOM 0 HG12 VAL A 112 7.925 0.001 1.683 1.00 5.11 H new ATOM 0 HG13 VAL A 112 8.452 0.202 3.371 1.00 5.11 H new ATOM 0 HG21 VAL A 112 10.233 -2.319 3.423 1.00 12.54 H new ATOM 0 HG22 VAL A 112 9.086 -1.905 4.720 1.00 12.54 H new ATOM 0 HG23 VAL A 112 8.983 -3.488 3.913 1.00 12.54 H new ATOM 1054 N ALA A 113 5.621 -2.271 1.109 1.00 71.25 N ATOM 1055 CA ALA A 113 4.767 -1.876 -0.003 1.00 24.34 C ATOM 1056 C ALA A 113 3.344 -1.600 0.470 1.00 73.13 C ATOM 1057 O ALA A 113 2.685 -0.681 -0.015 1.00 74.11 O ATOM 1058 CB ALA A 113 4.780 -2.953 -1.073 1.00 24.15 C ATOM 0 H ALA A 113 6.017 -3.207 1.024 1.00 71.25 H new ATOM 0 HA ALA A 113 5.158 -0.952 -0.429 1.00 24.34 H new ATOM 0 HB1 ALA A 113 4.139 -2.651 -1.901 1.00 24.15 H new ATOM 0 HB2 ALA A 113 5.798 -3.094 -1.435 1.00 24.15 H new ATOM 0 HB3 ALA A 113 4.412 -3.889 -0.652 1.00 24.15 H new ATOM 1064 N ARG A 114 2.887 -2.393 1.428 1.00 12.30 N ATOM 1065 CA ARG A 114 1.558 -2.232 2.000 1.00 25.43 C ATOM 1066 C ARG A 114 1.455 -0.896 2.733 1.00 52.34 C ATOM 1067 O ARG A 114 0.486 -0.154 2.572 1.00 45.23 O ATOM 1068 CB ARG A 114 1.277 -3.384 2.960 1.00 20.41 C ATOM 1069 CG ARG A 114 -0.143 -3.435 3.482 1.00 41.34 C ATOM 1070 CD ARG A 114 -0.285 -4.497 4.556 1.00 1.24 C ATOM 1071 NE ARG A 114 0.083 -5.825 4.060 1.00 30.15 N ATOM 1072 CZ ARG A 114 -0.178 -6.966 4.700 1.00 70.33 C ATOM 1073 NH1 ARG A 114 -0.900 -6.963 5.816 1.00 72.31 N ATOM 1074 NH2 ARG A 114 0.265 -8.115 4.208 1.00 52.40 N ATOM 0 H ARG A 114 3.423 -3.162 1.829 1.00 12.30 H new ATOM 0 HA ARG A 114 0.819 -2.242 1.199 1.00 25.43 H new ATOM 0 HB2 ARG A 114 1.499 -4.324 2.454 1.00 20.41 H new ATOM 0 HB3 ARG A 114 1.959 -3.309 3.807 1.00 20.41 H new ATOM 0 HG2 ARG A 114 -0.421 -2.462 3.887 1.00 41.34 H new ATOM 0 HG3 ARG A 114 -0.829 -3.647 2.662 1.00 41.34 H new ATOM 0 HD2 ARG A 114 0.345 -4.240 5.407 1.00 1.24 H new ATOM 0 HD3 ARG A 114 -1.314 -4.515 4.915 1.00 1.24 H new ATOM 0 HE ARG A 114 0.571 -5.881 3.166 1.00 30.15 H new ATOM 0 HH11 ARG A 114 -1.259 -6.084 6.189 1.00 72.31 H new ATOM 0 HH12 ARG A 114 -1.095 -7.840 6.299 1.00 72.31 H new ATOM 0 HH21 ARG A 114 0.804 -8.125 3.342 1.00 52.40 H new ATOM 0 HH22 ARG A 114 0.067 -8.989 4.695 1.00 52.40 H new ATOM 1088 N ILE A 115 2.468 -0.605 3.537 1.00 34.32 N ATOM 1089 CA ILE A 115 2.552 0.660 4.259 1.00 24.20 C ATOM 1090 C ILE A 115 2.610 1.841 3.286 1.00 74.22 C ATOM 1091 O ILE A 115 1.855 2.799 3.414 1.00 3.33 O ATOM 1092 CB ILE A 115 3.775 0.664 5.204 1.00 52.02 C ATOM 1093 CG1 ILE A 115 3.535 -0.331 6.343 1.00 63.11 C ATOM 1094 CG2 ILE A 115 4.051 2.061 5.750 1.00 74.22 C ATOM 1095 CD1 ILE A 115 4.726 -0.531 7.251 1.00 72.31 C ATOM 0 H ILE A 115 3.252 -1.235 3.708 1.00 34.32 H new ATOM 0 HA ILE A 115 1.652 0.769 4.864 1.00 24.20 H new ATOM 0 HB ILE A 115 4.657 0.361 4.640 1.00 52.02 H new ATOM 0 HG12 ILE A 115 2.691 0.014 6.940 1.00 63.11 H new ATOM 0 HG13 ILE A 115 3.252 -1.293 5.916 1.00 63.11 H new ATOM 0 HG21 ILE A 115 4.917 2.029 6.411 1.00 74.22 H new ATOM 0 HG22 ILE A 115 4.251 2.742 4.923 1.00 74.22 H new ATOM 0 HG23 ILE A 115 3.182 2.412 6.307 1.00 74.22 H new ATOM 0 HD11 ILE A 115 4.473 -1.250 8.030 1.00 72.31 H new ATOM 0 HD12 ILE A 115 5.568 -0.907 6.670 1.00 72.31 H new ATOM 0 HD13 ILE A 115 4.998 0.420 7.709 1.00 72.31 H new ATOM 1107 N GLU A 116 3.480 1.758 2.295 1.00 45.33 N ATOM 1108 CA GLU A 116 3.601 2.814 1.298 1.00 72.43 C ATOM 1109 C GLU A 116 2.288 3.027 0.549 1.00 12.41 C ATOM 1110 O GLU A 116 1.925 4.160 0.226 1.00 70.44 O ATOM 1111 CB GLU A 116 4.724 2.465 0.338 1.00 73.12 C ATOM 1112 CG GLU A 116 6.065 2.385 1.038 1.00 15.30 C ATOM 1113 CD GLU A 116 6.630 3.754 1.367 1.00 51.43 C ATOM 1114 OE1 GLU A 116 7.273 4.366 0.486 1.00 20.01 O ATOM 1115 OE2 GLU A 116 6.431 4.230 2.507 1.00 71.35 O ATOM 0 H GLU A 116 4.114 0.971 2.157 1.00 45.33 H new ATOM 0 HA GLU A 116 3.835 3.751 1.803 1.00 72.43 H new ATOM 0 HB2 GLU A 116 4.508 1.510 -0.141 1.00 73.12 H new ATOM 0 HB3 GLU A 116 4.772 3.214 -0.452 1.00 73.12 H new ATOM 0 HG2 GLU A 116 5.958 1.809 1.957 1.00 15.30 H new ATOM 0 HG3 GLU A 116 6.770 1.847 0.405 1.00 15.30 H new ATOM 1122 N ALA A 117 1.573 1.941 0.290 1.00 11.42 N ATOM 1123 CA ALA A 117 0.265 2.027 -0.342 1.00 54.32 C ATOM 1124 C ALA A 117 -0.693 2.823 0.534 1.00 33.11 C ATOM 1125 O ALA A 117 -1.363 3.747 0.069 1.00 64.42 O ATOM 1126 CB ALA A 117 -0.293 0.637 -0.606 1.00 3.31 C ATOM 0 H ALA A 117 1.876 0.992 0.508 1.00 11.42 H new ATOM 0 HA ALA A 117 0.376 2.541 -1.297 1.00 54.32 H new ATOM 0 HB1 ALA A 117 -1.271 0.721 -1.079 1.00 3.31 H new ATOM 0 HB2 ALA A 117 0.383 0.093 -1.266 1.00 3.31 H new ATOM 0 HB3 ALA A 117 -0.391 0.099 0.337 1.00 3.31 H new ATOM 1132 N ALA A 118 -0.727 2.470 1.813 1.00 43.43 N ATOM 1133 CA ALA A 118 -1.589 3.142 2.775 1.00 4.42 C ATOM 1134 C ALA A 118 -1.158 4.590 2.992 1.00 3.01 C ATOM 1135 O ALA A 118 -1.994 5.476 3.166 1.00 3.52 O ATOM 1136 CB ALA A 118 -1.588 2.384 4.090 1.00 72.32 C ATOM 0 H ALA A 118 -0.164 1.718 2.209 1.00 43.43 H new ATOM 0 HA ALA A 118 -2.602 3.156 2.372 1.00 4.42 H new ATOM 0 HB1 ALA A 118 -2.235 2.893 4.804 1.00 72.32 H new ATOM 0 HB2 ALA A 118 -1.955 1.371 3.926 1.00 72.32 H new ATOM 0 HB3 ALA A 118 -0.573 2.343 4.485 1.00 72.32 H new ATOM 1142 N ALA A 119 0.150 4.822 2.971 1.00 3.20 N ATOM 1143 CA ALA A 119 0.699 6.163 3.135 1.00 4.41 C ATOM 1144 C ALA A 119 0.227 7.071 2.011 1.00 74.04 C ATOM 1145 O ALA A 119 -0.084 8.243 2.231 1.00 3.41 O ATOM 1146 CB ALA A 119 2.220 6.121 3.176 1.00 21.15 C ATOM 0 H ALA A 119 0.853 4.094 2.841 1.00 3.20 H new ATOM 0 HA ALA A 119 0.340 6.565 4.083 1.00 4.41 H new ATOM 0 HB1 ALA A 119 2.609 7.132 3.299 1.00 21.15 H new ATOM 0 HB2 ALA A 119 2.544 5.503 4.013 1.00 21.15 H new ATOM 0 HB3 ALA A 119 2.598 5.698 2.245 1.00 21.15 H new ATOM 1152 N THR A 120 0.155 6.512 0.810 1.00 60.45 N ATOM 1153 CA THR A 120 -0.312 7.245 -0.351 1.00 1.12 C ATOM 1154 C THR A 120 -1.777 7.647 -0.172 1.00 71.25 C ATOM 1155 O THR A 120 -2.184 8.755 -0.534 1.00 20.12 O ATOM 1156 CB THR A 120 -0.150 6.398 -1.627 1.00 64.50 C ATOM 1157 OG1 THR A 120 1.188 5.879 -1.695 1.00 15.15 O ATOM 1158 CG2 THR A 120 -0.436 7.220 -2.873 1.00 14.03 C ATOM 0 H THR A 120 0.417 5.545 0.618 1.00 60.45 H new ATOM 0 HA THR A 120 0.292 8.147 -0.452 1.00 1.12 H new ATOM 0 HB THR A 120 -0.867 5.578 -1.584 1.00 64.50 H new ATOM 0 HG1 THR A 120 1.255 5.073 -1.141 1.00 15.15 H new ATOM 0 HG21 THR A 120 -0.313 6.595 -3.757 1.00 14.03 H new ATOM 0 HG22 THR A 120 -1.458 7.597 -2.834 1.00 14.03 H new ATOM 0 HG23 THR A 120 0.258 8.059 -2.923 1.00 14.03 H new ATOM 1166 N ALA A 121 -2.559 6.753 0.417 1.00 62.44 N ATOM 1167 CA ALA A 121 -3.960 7.029 0.687 1.00 60.32 C ATOM 1168 C ALA A 121 -4.101 8.126 1.735 1.00 55.43 C ATOM 1169 O ALA A 121 -4.858 9.077 1.547 1.00 72.40 O ATOM 1170 CB ALA A 121 -4.673 5.766 1.135 1.00 21.53 C ATOM 0 H ALA A 121 -2.245 5.830 0.717 1.00 62.44 H new ATOM 0 HA ALA A 121 -4.425 7.378 -0.235 1.00 60.32 H new ATOM 0 HB1 ALA A 121 -5.721 5.991 1.333 1.00 21.53 H new ATOM 0 HB2 ALA A 121 -4.605 5.012 0.351 1.00 21.53 H new ATOM 0 HB3 ALA A 121 -4.205 5.387 2.044 1.00 21.53 H new ATOM 1176 N LEU A 122 -3.346 7.998 2.825 1.00 21.50 N ATOM 1177 CA LEU A 122 -3.388 8.977 3.912 1.00 53.21 C ATOM 1178 C LEU A 122 -3.099 10.380 3.397 1.00 1.31 C ATOM 1179 O LEU A 122 -3.846 11.320 3.669 1.00 31.21 O ATOM 1180 CB LEU A 122 -2.369 8.634 5.004 1.00 60.34 C ATOM 1181 CG LEU A 122 -2.544 7.280 5.691 1.00 43.20 C ATOM 1182 CD1 LEU A 122 -1.600 7.175 6.873 1.00 31.15 C ATOM 1183 CD2 LEU A 122 -3.984 7.076 6.136 1.00 35.30 C ATOM 0 H LEU A 122 -2.697 7.226 2.980 1.00 21.50 H new ATOM 0 HA LEU A 122 -4.394 8.944 4.331 1.00 53.21 H new ATOM 0 HB2 LEU A 122 -1.372 8.669 4.565 1.00 60.34 H new ATOM 0 HB3 LEU A 122 -2.409 9.412 5.766 1.00 60.34 H new ATOM 0 HG LEU A 122 -2.303 6.495 4.975 1.00 43.20 H new ATOM 0 HD11 LEU A 122 -1.730 6.207 7.358 1.00 31.15 H new ATOM 0 HD12 LEU A 122 -0.571 7.272 6.527 1.00 31.15 H new ATOM 0 HD13 LEU A 122 -1.819 7.970 7.585 1.00 31.15 H new ATOM 0 HD21 LEU A 122 -4.081 6.105 6.622 1.00 35.30 H new ATOM 0 HD22 LEU A 122 -4.263 7.862 6.838 1.00 35.30 H new ATOM 0 HD23 LEU A 122 -4.642 7.115 5.268 1.00 35.30 H new ATOM 1195 N ARG A 123 -2.020 10.507 2.634 1.00 54.43 N ATOM 1196 CA ARG A 123 -1.564 11.809 2.153 1.00 31.34 C ATOM 1197 C ARG A 123 -2.491 12.364 1.076 1.00 23.43 C ATOM 1198 O ARG A 123 -2.404 13.539 0.710 1.00 63.15 O ATOM 1199 CB ARG A 123 -0.135 11.703 1.621 1.00 2.42 C ATOM 1200 CG ARG A 123 -0.008 10.877 0.353 1.00 14.51 C ATOM 1201 CD ARG A 123 1.446 10.645 -0.020 1.00 34.35 C ATOM 1202 NE ARG A 123 2.171 11.899 -0.201 1.00 3.35 N ATOM 1203 CZ ARG A 123 3.396 12.130 0.268 1.00 1.32 C ATOM 1204 NH1 ARG A 123 4.064 11.173 0.903 1.00 34.52 N ATOM 1205 NH2 ARG A 123 3.956 13.318 0.082 1.00 15.10 N ATOM 0 H ARG A 123 -1.442 9.722 2.333 1.00 54.43 H new ATOM 0 HA ARG A 123 -1.582 12.502 2.994 1.00 31.34 H new ATOM 0 HB2 ARG A 123 0.246 12.706 1.429 1.00 2.42 H new ATOM 0 HB3 ARG A 123 0.498 11.265 2.393 1.00 2.42 H new ATOM 0 HG2 ARG A 123 -0.506 9.917 0.492 1.00 14.51 H new ATOM 0 HG3 ARG A 123 -0.518 11.385 -0.466 1.00 14.51 H new ATOM 0 HD2 ARG A 123 1.930 10.055 0.758 1.00 34.35 H new ATOM 0 HD3 ARG A 123 1.496 10.062 -0.939 1.00 34.35 H new ATOM 0 HE ARG A 123 1.710 12.646 -0.720 1.00 3.35 H new ATOM 0 HH11 ARG A 123 3.639 10.255 1.034 1.00 34.52 H new ATOM 0 HH12 ARG A 123 5.002 11.356 1.260 1.00 34.52 H new ATOM 0 HH21 ARG A 123 3.449 14.048 -0.418 1.00 15.10 H new ATOM 0 HH22 ARG A 123 4.894 13.501 0.439 1.00 15.10 H new ATOM 1219 N SER A 124 -3.365 11.513 0.559 1.00 72.32 N ATOM 1220 CA SER A 124 -4.367 11.932 -0.383 1.00 20.10 C ATOM 1221 C SER A 124 -5.553 12.560 0.341 1.00 25.10 C ATOM 1222 O SER A 124 -6.222 13.449 -0.188 1.00 2.41 O ATOM 1223 CB SER A 124 -4.817 10.728 -1.191 1.00 1.11 C ATOM 1224 OG SER A 124 -3.792 10.297 -2.073 1.00 42.21 O ATOM 0 H SER A 124 -3.392 10.519 0.786 1.00 72.32 H new ATOM 0 HA SER A 124 -3.946 12.683 -1.051 1.00 20.10 H new ATOM 0 HB2 SER A 124 -5.089 9.915 -0.518 1.00 1.11 H new ATOM 0 HB3 SER A 124 -5.710 10.982 -1.762 1.00 1.11 H new ATOM 0 HG SER A 124 -3.117 9.795 -1.570 1.00 42.21 H new ATOM 1230 N PHE A 125 -5.793 12.101 1.562 1.00 62.34 N ATOM 1231 CA PHE A 125 -6.907 12.600 2.350 1.00 13.32 C ATOM 1232 C PHE A 125 -6.526 13.915 3.020 1.00 32.02 C ATOM 1233 O PHE A 125 -7.200 14.932 2.846 1.00 13.43 O ATOM 1234 CB PHE A 125 -7.319 11.592 3.430 1.00 54.03 C ATOM 1235 CG PHE A 125 -7.663 10.217 2.925 1.00 11.42 C ATOM 1236 CD1 PHE A 125 -8.449 10.036 1.795 1.00 61.31 C ATOM 1237 CD2 PHE A 125 -7.215 9.099 3.608 1.00 3.12 C ATOM 1238 CE1 PHE A 125 -8.779 8.764 1.361 1.00 70.53 C ATOM 1239 CE2 PHE A 125 -7.539 7.828 3.176 1.00 54.04 C ATOM 1240 CZ PHE A 125 -8.322 7.661 2.053 1.00 70.05 C ATOM 0 H PHE A 125 -5.232 11.386 2.025 1.00 62.34 H new ATOM 0 HA PHE A 125 -7.748 12.755 1.674 1.00 13.32 H new ATOM 0 HB2 PHE A 125 -6.506 11.504 4.151 1.00 54.03 H new ATOM 0 HB3 PHE A 125 -8.180 11.990 3.967 1.00 54.03 H new ATOM 0 HD1 PHE A 125 -8.807 10.897 1.249 1.00 61.31 H new ATOM 0 HD2 PHE A 125 -6.604 9.223 4.490 1.00 3.12 H new ATOM 0 HE1 PHE A 125 -9.393 8.635 0.482 1.00 70.53 H new ATOM 0 HE2 PHE A 125 -7.179 6.965 3.717 1.00 54.04 H new ATOM 0 HZ PHE A 125 -8.577 6.667 1.715 1.00 70.05 H new ATOM 1250 N ILE A 126 -5.437 13.887 3.780 1.00 45.01 N ATOM 1251 CA ILE A 126 -4.979 15.058 4.520 1.00 12.20 C ATOM 1252 C ILE A 126 -3.506 15.311 4.276 1.00 71.12 C ATOM 1253 O ILE A 126 -2.763 14.420 3.862 1.00 25.35 O ATOM 1254 CB ILE A 126 -5.221 14.941 6.052 1.00 42.02 C ATOM 1255 CG1 ILE A 126 -4.389 13.803 6.679 1.00 60.23 C ATOM 1256 CG2 ILE A 126 -6.702 14.747 6.344 1.00 4.21 C ATOM 1257 CD1 ILE A 126 -4.946 12.406 6.468 1.00 22.41 C ATOM 0 H ILE A 126 -4.851 13.061 3.900 1.00 45.01 H new ATOM 0 HA ILE A 126 -5.571 15.894 4.148 1.00 12.20 H new ATOM 0 HB ILE A 126 -4.892 15.874 6.509 1.00 42.02 H new ATOM 0 HG12 ILE A 126 -3.381 13.841 6.267 1.00 60.23 H new ATOM 0 HG13 ILE A 126 -4.302 13.985 7.750 1.00 60.23 H new ATOM 0 HG21 ILE A 126 -6.853 14.667 7.420 1.00 4.21 H new ATOM 0 HG22 ILE A 126 -7.263 15.599 5.961 1.00 4.21 H new ATOM 0 HG23 ILE A 126 -7.052 13.835 5.860 1.00 4.21 H new ATOM 0 HD11 ILE A 126 -4.291 11.677 6.945 1.00 22.41 H new ATOM 0 HD12 ILE A 126 -5.942 12.341 6.907 1.00 22.41 H new ATOM 0 HD13 ILE A 126 -5.006 12.196 5.400 1.00 22.41 H new