USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=13 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 103 TYR OH : rot 12:sc= 0.0266 USER MOD Set 1.2: A 124 SER OG : rot -35:sc= 0.0298 USER MOD Set 2.1: A 93 THR OG1 : rot 180:sc= 0.117 USER MOD Set 2.2: A 106 GLN : amide:sc= -0.896 K(o=-0.78,f=-0.051) USER MOD Single : A 64 ASN : amide:sc= -2.33! C(o=-2.3!,f=-11!) USER MOD Single : A 65 THR OG1 : rot 169:sc= -0.281 USER MOD Single : A 68 MET CE :methyl -154:sc= -0.274 (180deg=-1.15) USER MOD Single : A 70 ASN : amide:sc= -0.51 X(o=-0.51,f=-0.63) USER MOD Single : A 74 HIS : no HD1:sc= -0.185 X(o=-0.18,f=-0.52) USER MOD Single : A 78 TYR OH : rot -166:sc= -1.55 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot -10:sc= 0.739 USER MOD Single : A 83 GLN : amide:sc= -2 X(o=-2,f=-1.8) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.497 K(o=-0.5,f=-1.3) USER MOD Single : A 95 SER OG : rot 160:sc= -0.0272 USER MOD Single : A 101 GLN : amide:sc= -1.85! K(o=-1.8!,f=-0.94) USER MOD Single : A 102 LYS NZ :NH3+ 171:sc= 0.195 (180deg=0.0567) USER MOD Single : A 109 SER OG : rot -15:sc= 0.886 USER MOD Single : A 110 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00865) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 THR OG1 : rot 73:sc= 0.503 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.372 1.998 11.560 1.00 61.34 N ATOM 280 CA ASN A 64 2.168 1.902 10.118 1.00 43.33 C ATOM 281 C ASN A 64 0.936 2.667 9.674 1.00 24.02 C ATOM 282 O ASN A 64 -0.035 2.840 10.418 1.00 42.31 O ATOM 283 CB ASN A 64 2.061 0.448 9.665 1.00 32.00 C ATOM 284 CG ASN A 64 0.949 -0.301 10.356 1.00 34.42 C ATOM 285 OD1 ASN A 64 -0.197 -0.283 9.921 1.00 23.44 O ATOM 286 ND2 ASN A 64 1.285 -0.971 11.432 1.00 50.42 N ATOM 0 HA ASN A 64 3.043 2.352 9.649 1.00 43.33 H new ATOM 0 HB2 ASN A 64 1.897 0.419 8.588 1.00 32.00 H new ATOM 0 HB3 ASN A 64 3.007 -0.058 9.857 1.00 32.00 H new ATOM 0 HD21 ASN A 64 0.580 -1.504 11.941 1.00 50.42 H new ATOM 0 HD22 ASN A 64 2.251 -0.959 11.760 1.00 50.42 H new ATOM 293 N THR A 65 0.992 3.106 8.438 1.00 61.45 N ATOM 294 CA THR A 65 -0.073 3.860 7.824 1.00 21.02 C ATOM 295 C THR A 65 -1.266 2.960 7.515 1.00 73.24 C ATOM 296 O THR A 65 -2.376 3.437 7.286 1.00 3.32 O ATOM 297 CB THR A 65 0.457 4.497 6.541 1.00 12.15 C ATOM 298 OG1 THR A 65 1.100 3.484 5.770 1.00 42.12 O ATOM 299 CG2 THR A 65 1.463 5.592 6.860 1.00 45.42 C ATOM 0 H THR A 65 1.790 2.947 7.823 1.00 61.45 H new ATOM 0 HA THR A 65 -0.412 4.635 8.511 1.00 21.02 H new ATOM 0 HB THR A 65 -0.373 4.939 5.989 1.00 12.15 H new ATOM 0 HG1 THR A 65 1.285 3.826 4.870 1.00 42.12 H new ATOM 0 HG21 THR A 65 1.828 6.032 5.932 1.00 45.42 H new ATOM 0 HG22 THR A 65 0.983 6.363 7.463 1.00 45.42 H new ATOM 0 HG23 THR A 65 2.300 5.167 7.414 1.00 45.42 H new ATOM 307 N VAL A 66 -1.017 1.656 7.520 1.00 52.50 N ATOM 308 CA VAL A 66 -2.055 0.660 7.303 1.00 71.32 C ATOM 309 C VAL A 66 -3.127 0.772 8.385 1.00 31.21 C ATOM 310 O VAL A 66 -4.325 0.822 8.096 1.00 21.32 O ATOM 311 CB VAL A 66 -1.454 -0.762 7.318 1.00 2.12 C ATOM 312 CG1 VAL A 66 -2.523 -1.816 7.099 1.00 65.01 C ATOM 313 CG2 VAL A 66 -0.351 -0.882 6.279 1.00 63.43 C ATOM 0 H VAL A 66 -0.089 1.261 7.675 1.00 52.50 H new ATOM 0 HA VAL A 66 -2.506 0.843 6.328 1.00 71.32 H new ATOM 0 HB VAL A 66 -1.021 -0.935 8.303 1.00 2.12 H new ATOM 0 HG11 VAL A 66 -2.067 -2.806 7.115 1.00 65.01 H new ATOM 0 HG12 VAL A 66 -3.269 -1.747 7.891 1.00 65.01 H new ATOM 0 HG13 VAL A 66 -3.002 -1.653 6.134 1.00 65.01 H new ATOM 0 HG21 VAL A 66 0.063 -1.890 6.302 1.00 63.43 H new ATOM 0 HG22 VAL A 66 -0.760 -0.680 5.289 1.00 63.43 H new ATOM 0 HG23 VAL A 66 0.437 -0.162 6.500 1.00 63.43 H new ATOM 323 N ALA A 67 -2.683 0.824 9.635 1.00 61.21 N ATOM 324 CA ALA A 67 -3.585 0.996 10.760 1.00 23.41 C ATOM 325 C ALA A 67 -4.278 2.347 10.668 1.00 64.12 C ATOM 326 O ALA A 67 -5.475 2.463 10.927 1.00 11.23 O ATOM 327 CB ALA A 67 -2.824 0.866 12.074 1.00 21.55 C ATOM 0 H ALA A 67 -1.699 0.749 9.893 1.00 61.21 H new ATOM 0 HA ALA A 67 -4.344 0.215 10.729 1.00 23.41 H new ATOM 0 HB1 ALA A 67 -3.513 0.997 12.908 1.00 21.55 H new ATOM 0 HB2 ALA A 67 -2.366 -0.122 12.133 1.00 21.55 H new ATOM 0 HB3 ALA A 67 -2.047 1.629 12.122 1.00 21.55 H new ATOM 333 N MET A 68 -3.512 3.358 10.268 1.00 40.43 N ATOM 334 CA MET A 68 -4.042 4.709 10.078 1.00 52.44 C ATOM 335 C MET A 68 -5.205 4.717 9.086 1.00 62.12 C ATOM 336 O MET A 68 -6.209 5.395 9.300 1.00 75.21 O ATOM 337 CB MET A 68 -2.941 5.634 9.566 1.00 22.43 C ATOM 338 CG MET A 68 -1.765 5.779 10.513 1.00 70.11 C ATOM 339 SD MET A 68 -2.133 6.818 11.938 1.00 10.40 S ATOM 340 CE MET A 68 -2.497 8.370 11.126 1.00 44.12 C ATOM 0 H MET A 68 -2.516 3.268 10.068 1.00 40.43 H new ATOM 0 HA MET A 68 -4.406 5.061 11.043 1.00 52.44 H new ATOM 0 HB2 MET A 68 -2.579 5.256 8.610 1.00 22.43 H new ATOM 0 HB3 MET A 68 -3.367 6.620 9.379 1.00 22.43 H new ATOM 0 HG2 MET A 68 -1.461 4.791 10.859 1.00 70.11 H new ATOM 0 HG3 MET A 68 -0.919 6.202 9.971 1.00 70.11 H new ATOM 0 HE1 MET A 68 -2.294 9.195 11.809 1.00 44.12 H new ATOM 0 HE2 MET A 68 -1.872 8.472 10.238 1.00 44.12 H new ATOM 0 HE3 MET A 68 -3.547 8.391 10.835 1.00 44.12 H new ATOM 350 N LEU A 69 -5.062 3.963 7.997 1.00 20.54 N ATOM 351 CA LEU A 69 -6.100 3.890 6.973 1.00 61.24 C ATOM 352 C LEU A 69 -7.381 3.294 7.536 1.00 62.52 C ATOM 353 O LEU A 69 -8.479 3.734 7.194 1.00 53.22 O ATOM 354 CB LEU A 69 -5.632 3.063 5.773 1.00 25.43 C ATOM 355 CG LEU A 69 -5.374 3.861 4.491 1.00 75.51 C ATOM 356 CD1 LEU A 69 -5.071 2.924 3.334 1.00 63.31 C ATOM 357 CD2 LEU A 69 -6.566 4.748 4.159 1.00 64.32 C ATOM 0 H LEU A 69 -4.238 3.395 7.802 1.00 20.54 H new ATOM 0 HA LEU A 69 -6.301 4.908 6.641 1.00 61.24 H new ATOM 0 HB2 LEU A 69 -4.715 2.541 6.047 1.00 25.43 H new ATOM 0 HB3 LEU A 69 -6.382 2.301 5.563 1.00 25.43 H new ATOM 0 HG LEU A 69 -4.507 4.501 4.656 1.00 75.51 H new ATOM 0 HD11 LEU A 69 -4.890 3.507 2.431 1.00 63.31 H new ATOM 0 HD12 LEU A 69 -4.186 2.332 3.567 1.00 63.31 H new ATOM 0 HD13 LEU A 69 -5.919 2.259 3.173 1.00 63.31 H new ATOM 0 HD21 LEU A 69 -6.361 5.306 3.245 1.00 64.32 H new ATOM 0 HD22 LEU A 69 -7.452 4.129 4.016 1.00 64.32 H new ATOM 0 HD23 LEU A 69 -6.740 5.446 4.978 1.00 64.32 H new ATOM 369 N ASN A 70 -7.234 2.311 8.417 1.00 50.40 N ATOM 370 CA ASN A 70 -8.379 1.663 9.050 1.00 44.44 C ATOM 371 C ASN A 70 -9.133 2.651 9.927 1.00 70.11 C ATOM 372 O ASN A 70 -10.324 2.489 10.187 1.00 73.24 O ATOM 373 CB ASN A 70 -7.929 0.461 9.893 1.00 14.54 C ATOM 374 CG ASN A 70 -7.658 -0.780 9.060 1.00 65.21 C ATOM 375 OD1 ASN A 70 -8.546 -1.605 8.851 1.00 11.21 O ATOM 376 ND2 ASN A 70 -6.431 -0.928 8.580 1.00 35.43 N ATOM 0 H ASN A 70 -6.329 1.943 8.711 1.00 50.40 H new ATOM 0 HA ASN A 70 -9.042 1.309 8.261 1.00 44.44 H new ATOM 0 HB2 ASN A 70 -7.026 0.727 10.443 1.00 14.54 H new ATOM 0 HB3 ASN A 70 -8.697 0.235 10.632 1.00 14.54 H new ATOM 0 HD21 ASN A 70 -6.199 -1.746 8.017 1.00 35.43 H new ATOM 0 HD22 ASN A 70 -5.719 -0.223 8.773 1.00 35.43 H new ATOM 383 N GLU A 71 -8.428 3.680 10.373 1.00 71.32 N ATOM 384 CA GLU A 71 -9.020 4.706 11.217 1.00 2.43 C ATOM 385 C GLU A 71 -9.676 5.794 10.371 1.00 44.53 C ATOM 386 O GLU A 71 -10.510 6.555 10.860 1.00 60.35 O ATOM 387 CB GLU A 71 -7.947 5.323 12.112 1.00 12.21 C ATOM 388 CG GLU A 71 -7.104 4.294 12.844 1.00 25.13 C ATOM 389 CD GLU A 71 -6.103 4.923 13.785 1.00 11.20 C ATOM 390 OE1 GLU A 71 -5.068 5.431 13.309 1.00 32.53 O ATOM 391 OE2 GLU A 71 -6.344 4.918 15.010 1.00 31.14 O ATOM 0 H GLU A 71 -7.441 3.826 10.163 1.00 71.32 H new ATOM 0 HA GLU A 71 -9.787 4.242 11.836 1.00 2.43 H new ATOM 0 HB2 GLU A 71 -7.294 5.950 11.504 1.00 12.21 H new ATOM 0 HB3 GLU A 71 -8.425 5.975 12.843 1.00 12.21 H new ATOM 0 HG2 GLU A 71 -7.758 3.629 13.408 1.00 25.13 H new ATOM 0 HG3 GLU A 71 -6.575 3.679 12.116 1.00 25.13 H new ATOM 398 N LEU A 72 -9.296 5.866 9.101 1.00 63.33 N ATOM 399 CA LEU A 72 -9.821 6.891 8.203 1.00 43.10 C ATOM 400 C LEU A 72 -10.984 6.366 7.372 1.00 2.45 C ATOM 401 O LEU A 72 -12.118 6.827 7.510 1.00 52.11 O ATOM 402 CB LEU A 72 -8.730 7.408 7.265 1.00 52.22 C ATOM 403 CG LEU A 72 -7.605 8.204 7.928 1.00 23.31 C ATOM 404 CD1 LEU A 72 -6.657 8.737 6.870 1.00 13.25 C ATOM 405 CD2 LEU A 72 -8.171 9.346 8.762 1.00 5.44 C ATOM 0 H LEU A 72 -8.627 5.228 8.669 1.00 63.33 H new ATOM 0 HA LEU A 72 -10.178 7.708 8.831 1.00 43.10 H new ATOM 0 HB2 LEU A 72 -8.290 6.557 6.746 1.00 52.22 H new ATOM 0 HB3 LEU A 72 -9.197 8.037 6.507 1.00 52.22 H new ATOM 0 HG LEU A 72 -7.054 7.541 8.594 1.00 23.31 H new ATOM 0 HD11 LEU A 72 -5.858 9.303 7.349 1.00 13.25 H new ATOM 0 HD12 LEU A 72 -6.228 7.904 6.313 1.00 13.25 H new ATOM 0 HD13 LEU A 72 -7.203 9.387 6.187 1.00 13.25 H new ATOM 0 HD21 LEU A 72 -7.353 9.899 9.224 1.00 5.44 H new ATOM 0 HD22 LEU A 72 -8.745 10.015 8.121 1.00 5.44 H new ATOM 0 HD23 LEU A 72 -8.821 8.942 9.538 1.00 5.44 H new ATOM 417 N ARG A 73 -10.705 5.403 6.511 1.00 44.22 N ATOM 418 CA ARG A 73 -11.698 4.925 5.571 1.00 32.31 C ATOM 419 C ARG A 73 -11.714 3.404 5.517 1.00 54.11 C ATOM 420 O ARG A 73 -10.727 2.776 5.141 1.00 72.44 O ATOM 421 CB ARG A 73 -11.412 5.488 4.178 1.00 53.44 C ATOM 422 CG ARG A 73 -12.478 5.135 3.157 1.00 21.32 C ATOM 423 CD ARG A 73 -13.768 5.904 3.406 1.00 4.24 C ATOM 424 NE ARG A 73 -13.751 7.221 2.767 1.00 62.32 N ATOM 425 CZ ARG A 73 -13.407 8.358 3.373 1.00 23.42 C ATOM 426 NH1 ARG A 73 -13.059 8.361 4.658 1.00 53.44 N ATOM 427 NH2 ARG A 73 -13.420 9.495 2.689 1.00 2.31 N ATOM 0 H ARG A 73 -9.799 4.938 6.445 1.00 44.22 H new ATOM 0 HA ARG A 73 -12.676 5.267 5.908 1.00 32.31 H new ATOM 0 HB2 ARG A 73 -11.326 6.573 4.243 1.00 53.44 H new ATOM 0 HB3 ARG A 73 -10.449 5.112 3.832 1.00 53.44 H new ATOM 0 HG2 ARG A 73 -12.110 5.355 2.155 1.00 21.32 H new ATOM 0 HG3 ARG A 73 -12.679 4.064 3.195 1.00 21.32 H new ATOM 0 HD2 ARG A 73 -14.613 5.328 3.028 1.00 4.24 H new ATOM 0 HD3 ARG A 73 -13.918 6.023 4.479 1.00 4.24 H new ATOM 0 HE ARG A 73 -14.022 7.273 1.785 1.00 62.32 H new ATOM 0 HH11 ARG A 73 -13.054 7.489 5.187 1.00 53.44 H new ATOM 0 HH12 ARG A 73 -12.797 9.235 5.113 1.00 53.44 H new ATOM 0 HH21 ARG A 73 -13.692 9.496 1.706 1.00 2.31 H new ATOM 0 HH22 ARG A 73 -13.158 10.368 3.146 1.00 2.31 H new ATOM 441 N HIS A 74 -12.841 2.823 5.902 1.00 43.11 N ATOM 442 CA HIS A 74 -13.041 1.382 5.786 1.00 65.23 C ATOM 443 C HIS A 74 -13.266 0.998 4.324 1.00 31.44 C ATOM 444 O HIS A 74 -13.628 1.844 3.501 1.00 74.32 O ATOM 445 CB HIS A 74 -14.227 0.940 6.653 1.00 64.51 C ATOM 446 CG HIS A 74 -15.458 1.781 6.469 1.00 31.53 C ATOM 447 ND1 HIS A 74 -15.812 2.816 7.306 1.00 33.14 N ATOM 448 CD2 HIS A 74 -16.413 1.737 5.508 1.00 44.14 C ATOM 449 CE1 HIS A 74 -16.941 3.358 6.837 1.00 31.14 C ATOM 450 NE2 HIS A 74 -17.349 2.740 5.748 1.00 22.22 N ATOM 0 H HIS A 74 -13.634 3.327 6.299 1.00 43.11 H new ATOM 0 HA HIS A 74 -12.147 0.871 6.142 1.00 65.23 H new ATOM 0 HB2 HIS A 74 -14.469 -0.097 6.421 1.00 64.51 H new ATOM 0 HB3 HIS A 74 -13.930 0.971 7.701 1.00 64.51 H new ATOM 0 HD2 HIS A 74 -16.443 1.036 4.687 1.00 44.14 H new ATOM 0 HE1 HIS A 74 -17.452 4.194 7.292 1.00 31.14 H new ATOM 0 HE2 HIS A 74 -18.179 2.952 5.195 1.00 22.22 H new ATOM 458 N GLY A 75 -13.053 -0.270 4.003 1.00 11.13 N ATOM 459 CA GLY A 75 -13.150 -0.702 2.626 1.00 43.40 C ATOM 460 C GLY A 75 -11.801 -0.659 1.945 1.00 11.41 C ATOM 461 O GLY A 75 -11.707 -0.424 0.743 1.00 12.41 O ATOM 0 H GLY A 75 -12.816 -1.004 4.670 1.00 11.13 H new ATOM 0 HA2 GLY A 75 -13.548 -1.716 2.587 1.00 43.40 H new ATOM 0 HA3 GLY A 75 -13.852 -0.063 2.090 1.00 43.40 H new ATOM 465 N LEU A 76 -10.756 -0.874 2.732 1.00 42.40 N ATOM 466 CA LEU A 76 -9.391 -0.857 2.233 1.00 75.23 C ATOM 467 C LEU A 76 -8.902 -2.279 1.968 1.00 70.33 C ATOM 468 O LEU A 76 -8.777 -3.091 2.890 1.00 12.51 O ATOM 469 CB LEU A 76 -8.446 -0.142 3.218 1.00 41.21 C ATOM 470 CG LEU A 76 -8.403 -0.694 4.652 1.00 34.24 C ATOM 471 CD1 LEU A 76 -7.156 -0.197 5.362 1.00 44.43 C ATOM 472 CD2 LEU A 76 -9.638 -0.281 5.440 1.00 14.33 C ATOM 0 H LEU A 76 -10.832 -1.064 3.731 1.00 42.40 H new ATOM 0 HA LEU A 76 -9.384 -0.302 1.295 1.00 75.23 H new ATOM 0 HB2 LEU A 76 -7.436 -0.178 2.809 1.00 41.21 H new ATOM 0 HB3 LEU A 76 -8.734 0.908 3.265 1.00 41.21 H new ATOM 0 HG LEU A 76 -8.382 -1.782 4.592 1.00 34.24 H new ATOM 0 HD11 LEU A 76 -7.133 -0.593 6.377 1.00 44.43 H new ATOM 0 HD12 LEU A 76 -6.271 -0.533 4.822 1.00 44.43 H new ATOM 0 HD13 LEU A 76 -7.167 0.892 5.397 1.00 44.43 H new ATOM 0 HD21 LEU A 76 -9.578 -0.687 6.450 1.00 14.33 H new ATOM 0 HD22 LEU A 76 -9.692 0.807 5.489 1.00 14.33 H new ATOM 0 HD23 LEU A 76 -10.530 -0.667 4.947 1.00 14.33 H new ATOM 484 N ILE A 77 -8.645 -2.582 0.704 1.00 71.41 N ATOM 485 CA ILE A 77 -8.201 -3.915 0.317 1.00 54.12 C ATOM 486 C ILE A 77 -6.778 -3.868 -0.234 1.00 5.05 C ATOM 487 O ILE A 77 -6.546 -3.326 -1.312 1.00 63.10 O ATOM 488 CB ILE A 77 -9.129 -4.543 -0.752 1.00 12.54 C ATOM 489 CG1 ILE A 77 -10.597 -4.477 -0.312 1.00 31.55 C ATOM 490 CG2 ILE A 77 -8.719 -5.983 -1.040 1.00 23.34 C ATOM 491 CD1 ILE A 77 -11.334 -3.265 -0.846 1.00 44.01 C ATOM 0 H ILE A 77 -8.736 -1.925 -0.071 1.00 71.41 H new ATOM 0 HA ILE A 77 -8.233 -4.532 1.215 1.00 54.12 H new ATOM 0 HB ILE A 77 -9.025 -3.965 -1.670 1.00 12.54 H new ATOM 0 HG12 ILE A 77 -11.109 -5.380 -0.645 1.00 31.55 H new ATOM 0 HG13 ILE A 77 -10.642 -4.469 0.777 1.00 31.55 H new ATOM 0 HG21 ILE A 77 -9.383 -6.407 -1.793 1.00 23.34 H new ATOM 0 HG22 ILE A 77 -7.693 -6.003 -1.408 1.00 23.34 H new ATOM 0 HG23 ILE A 77 -8.787 -6.571 -0.125 1.00 23.34 H new ATOM 0 HD11 ILE A 77 -12.366 -3.283 -0.495 1.00 44.01 H new ATOM 0 HD12 ILE A 77 -10.846 -2.357 -0.491 1.00 44.01 H new ATOM 0 HD13 ILE A 77 -11.321 -3.282 -1.936 1.00 44.01 H new ATOM 503 N TYR A 78 -5.831 -4.422 0.515 1.00 44.31 N ATOM 504 CA TYR A 78 -4.443 -4.482 0.069 1.00 43.21 C ATOM 505 C TYR A 78 -4.193 -5.767 -0.703 1.00 74.00 C ATOM 506 O TYR A 78 -4.404 -6.864 -0.182 1.00 13.01 O ATOM 507 CB TYR A 78 -3.474 -4.419 1.250 1.00 1.24 C ATOM 508 CG TYR A 78 -3.575 -3.171 2.088 1.00 51.42 C ATOM 509 CD1 TYR A 78 -2.847 -2.035 1.766 1.00 3.33 C ATOM 510 CD2 TYR A 78 -4.378 -3.140 3.218 1.00 2.01 C ATOM 511 CE1 TYR A 78 -2.916 -0.902 2.549 1.00 35.45 C ATOM 512 CE2 TYR A 78 -4.458 -2.010 4.002 1.00 50.04 C ATOM 513 CZ TYR A 78 -3.723 -0.895 3.667 1.00 35.41 C ATOM 514 OH TYR A 78 -3.794 0.226 4.455 1.00 52.02 O ATOM 0 H TYR A 78 -5.998 -4.835 1.432 1.00 44.31 H new ATOM 0 HA TYR A 78 -4.270 -3.620 -0.575 1.00 43.21 H new ATOM 0 HB2 TYR A 78 -3.648 -5.284 1.890 1.00 1.24 H new ATOM 0 HB3 TYR A 78 -2.456 -4.503 0.870 1.00 1.24 H new ATOM 0 HD1 TYR A 78 -2.217 -2.038 0.889 1.00 3.33 H new ATOM 0 HD2 TYR A 78 -4.950 -4.016 3.488 1.00 2.01 H new ATOM 0 HE1 TYR A 78 -2.341 -0.025 2.288 1.00 35.45 H new ATOM 0 HE2 TYR A 78 -5.094 -1.999 4.875 1.00 50.04 H new ATOM 0 HH TYR A 78 -4.218 -0.001 5.309 1.00 52.02 H new ATOM 524 N LYS A 79 -3.733 -5.627 -1.930 1.00 51.42 N ATOM 525 CA LYS A 79 -3.433 -6.772 -2.770 1.00 52.55 C ATOM 526 C LYS A 79 -2.061 -6.610 -3.414 1.00 3.51 C ATOM 527 O LYS A 79 -1.652 -5.500 -3.749 1.00 15.14 O ATOM 528 CB LYS A 79 -4.518 -6.931 -3.841 1.00 75.31 C ATOM 529 CG LYS A 79 -4.693 -5.703 -4.725 1.00 22.05 C ATOM 530 CD LYS A 79 -5.906 -5.826 -5.633 1.00 1.32 C ATOM 531 CE LYS A 79 -7.202 -5.848 -4.841 1.00 31.42 C ATOM 532 NZ LYS A 79 -8.393 -5.969 -5.722 1.00 70.25 N ATOM 0 H LYS A 79 -3.557 -4.724 -2.371 1.00 51.42 H new ATOM 0 HA LYS A 79 -3.417 -7.671 -2.154 1.00 52.55 H new ATOM 0 HB2 LYS A 79 -4.273 -7.787 -4.469 1.00 75.31 H new ATOM 0 HB3 LYS A 79 -5.467 -7.155 -3.353 1.00 75.31 H new ATOM 0 HG2 LYS A 79 -4.797 -4.817 -4.099 1.00 22.05 H new ATOM 0 HG3 LYS A 79 -3.798 -5.562 -5.332 1.00 22.05 H new ATOM 0 HD2 LYS A 79 -5.922 -4.991 -6.334 1.00 1.32 H new ATOM 0 HD3 LYS A 79 -5.826 -6.738 -6.225 1.00 1.32 H new ATOM 0 HE2 LYS A 79 -7.184 -6.682 -4.140 1.00 31.42 H new ATOM 0 HE3 LYS A 79 -7.280 -4.936 -4.249 1.00 31.42 H new ATOM 0 HZ1 LYS A 79 -9.255 -5.980 -5.141 1.00 70.25 H new ATOM 0 HZ2 LYS A 79 -8.426 -5.160 -6.374 1.00 70.25 H new ATOM 0 HZ3 LYS A 79 -8.332 -6.852 -6.268 1.00 70.25 H new ATOM 546 N LEU A 80 -1.345 -7.713 -3.563 1.00 21.41 N ATOM 547 CA LEU A 80 -0.041 -7.690 -4.209 1.00 1.35 C ATOM 548 C LEU A 80 -0.226 -7.854 -5.709 1.00 72.21 C ATOM 549 O LEU A 80 -0.449 -8.963 -6.196 1.00 4.50 O ATOM 550 CB LEU A 80 0.855 -8.804 -3.656 1.00 12.34 C ATOM 551 CG LEU A 80 2.286 -8.826 -4.201 1.00 33.51 C ATOM 552 CD1 LEU A 80 3.046 -7.580 -3.775 1.00 53.13 C ATOM 553 CD2 LEU A 80 3.011 -10.081 -3.739 1.00 20.10 C ATOM 0 H LEU A 80 -1.644 -8.635 -3.246 1.00 21.41 H new ATOM 0 HA LEU A 80 0.445 -6.736 -4.005 1.00 1.35 H new ATOM 0 HB2 LEU A 80 0.899 -8.707 -2.571 1.00 12.34 H new ATOM 0 HB3 LEU A 80 0.387 -9.764 -3.872 1.00 12.34 H new ATOM 0 HG LEU A 80 2.237 -8.836 -5.290 1.00 33.51 H new ATOM 0 HD11 LEU A 80 4.060 -7.618 -4.174 1.00 53.13 H new ATOM 0 HD12 LEU A 80 2.538 -6.695 -4.159 1.00 53.13 H new ATOM 0 HD13 LEU A 80 3.086 -7.532 -2.687 1.00 53.13 H new ATOM 0 HD21 LEU A 80 4.027 -10.081 -4.135 1.00 20.10 H new ATOM 0 HD22 LEU A 80 3.046 -10.101 -2.650 1.00 20.10 H new ATOM 0 HD23 LEU A 80 2.480 -10.962 -4.101 1.00 20.10 H new ATOM 565 N GLU A 81 -0.160 -6.749 -6.437 1.00 52.43 N ATOM 566 CA GLU A 81 -0.469 -6.781 -7.857 1.00 72.23 C ATOM 567 C GLU A 81 0.745 -7.165 -8.688 1.00 33.33 C ATOM 568 O GLU A 81 0.604 -7.713 -9.780 1.00 40.14 O ATOM 569 CB GLU A 81 -1.035 -5.443 -8.339 1.00 21.04 C ATOM 570 CG GLU A 81 -0.123 -4.251 -8.111 1.00 51.30 C ATOM 571 CD GLU A 81 -0.550 -3.048 -8.925 1.00 43.13 C ATOM 572 OE1 GLU A 81 -1.676 -2.546 -8.708 1.00 14.23 O ATOM 573 OE2 GLU A 81 0.222 -2.613 -9.804 1.00 52.00 O ATOM 0 H GLU A 81 0.101 -5.832 -6.074 1.00 52.43 H new ATOM 0 HA GLU A 81 -1.232 -7.547 -7.994 1.00 72.23 H new ATOM 0 HB2 GLU A 81 -1.253 -5.518 -9.404 1.00 21.04 H new ATOM 0 HB3 GLU A 81 -1.983 -5.261 -7.832 1.00 21.04 H new ATOM 0 HG2 GLU A 81 -0.123 -3.991 -7.052 1.00 51.30 H new ATOM 0 HG3 GLU A 81 0.900 -4.522 -8.373 1.00 51.30 H new ATOM 580 N SER A 82 1.933 -6.875 -8.180 1.00 72.13 N ATOM 581 CA SER A 82 3.156 -7.176 -8.905 1.00 45.31 C ATOM 582 C SER A 82 4.341 -7.294 -7.955 1.00 40.34 C ATOM 583 O SER A 82 4.344 -6.709 -6.869 1.00 43.32 O ATOM 584 CB SER A 82 3.428 -6.093 -9.957 1.00 75.33 C ATOM 585 OG SER A 82 2.388 -6.050 -10.925 1.00 34.21 O ATOM 0 H SER A 82 2.075 -6.433 -7.272 1.00 72.13 H new ATOM 0 HA SER A 82 3.026 -8.135 -9.406 1.00 45.31 H new ATOM 0 HB2 SER A 82 3.516 -5.122 -9.470 1.00 75.33 H new ATOM 0 HB3 SER A 82 4.380 -6.290 -10.450 1.00 75.33 H new ATOM 0 HG SER A 82 1.801 -6.826 -10.809 1.00 34.21 H new ATOM 591 N GLN A 83 5.330 -8.063 -8.371 1.00 10.00 N ATOM 592 CA GLN A 83 6.545 -8.252 -7.604 1.00 13.14 C ATOM 593 C GLN A 83 7.694 -8.509 -8.570 1.00 33.12 C ATOM 594 O GLN A 83 7.685 -9.495 -9.306 1.00 22.52 O ATOM 595 CB GLN A 83 6.370 -9.417 -6.620 1.00 22.55 C ATOM 596 CG GLN A 83 7.475 -9.532 -5.584 1.00 70.50 C ATOM 597 CD GLN A 83 8.740 -10.169 -6.121 1.00 21.40 C ATOM 598 OE1 GLN A 83 8.700 -11.029 -6.999 1.00 11.41 O ATOM 599 NE2 GLN A 83 9.876 -9.737 -5.606 1.00 44.11 N ATOM 0 H GLN A 83 5.312 -8.575 -9.253 1.00 10.00 H new ATOM 0 HA GLN A 83 6.767 -7.359 -7.019 1.00 13.14 H new ATOM 0 HB2 GLN A 83 5.416 -9.302 -6.105 1.00 22.55 H new ATOM 0 HB3 GLN A 83 6.318 -10.349 -7.184 1.00 22.55 H new ATOM 0 HG2 GLN A 83 7.711 -8.538 -5.204 1.00 70.50 H new ATOM 0 HG3 GLN A 83 7.112 -10.118 -4.740 1.00 70.50 H new ATOM 0 HE21 GLN A 83 9.867 -9.022 -4.879 1.00 44.11 H new ATOM 0 HE22 GLN A 83 10.763 -10.118 -5.935 1.00 44.11 H new ATOM 608 N THR A 84 8.667 -7.606 -8.581 1.00 3.43 N ATOM 609 CA THR A 84 9.761 -7.663 -9.546 1.00 62.22 C ATOM 610 C THR A 84 11.052 -7.120 -8.937 1.00 51.21 C ATOM 611 O THR A 84 11.011 -6.364 -7.971 1.00 23.41 O ATOM 612 CB THR A 84 9.426 -6.834 -10.808 1.00 33.42 C ATOM 613 OG1 THR A 84 8.965 -5.529 -10.421 1.00 63.55 O ATOM 614 CG2 THR A 84 8.371 -7.515 -11.669 1.00 23.22 C ATOM 0 H THR A 84 8.722 -6.822 -7.930 1.00 3.43 H new ATOM 0 HA THR A 84 9.897 -8.709 -9.820 1.00 62.22 H new ATOM 0 HB THR A 84 10.336 -6.748 -11.401 1.00 33.42 H new ATOM 0 HG1 THR A 84 8.755 -5.005 -11.222 1.00 63.55 H new ATOM 0 HG21 THR A 84 8.164 -6.900 -12.545 1.00 23.22 H new ATOM 0 HG22 THR A 84 8.737 -8.491 -11.988 1.00 23.22 H new ATOM 0 HG23 THR A 84 7.456 -7.642 -11.091 1.00 23.22 H new ATOM 622 N GLY A 85 12.192 -7.513 -9.485 1.00 2.40 N ATOM 623 CA GLY A 85 13.448 -6.924 -9.061 1.00 14.24 C ATOM 624 C GLY A 85 14.490 -7.959 -8.704 1.00 43.12 C ATOM 625 O GLY A 85 14.353 -9.134 -9.049 1.00 53.25 O ATOM 0 H GLY A 85 12.272 -8.225 -10.211 1.00 2.40 H new ATOM 0 HA2 GLY A 85 13.833 -6.288 -9.858 1.00 14.24 H new ATOM 0 HA3 GLY A 85 13.270 -6.282 -8.198 1.00 14.24 H new ATOM 629 N PRO A 86 15.560 -7.537 -8.018 1.00 2.13 N ATOM 630 CA PRO A 86 16.615 -8.438 -7.558 1.00 64.24 C ATOM 631 C PRO A 86 16.173 -9.263 -6.352 1.00 43.44 C ATOM 632 O PRO A 86 15.068 -9.087 -5.844 1.00 23.25 O ATOM 633 CB PRO A 86 17.742 -7.481 -7.178 1.00 3.12 C ATOM 634 CG PRO A 86 17.054 -6.223 -6.785 1.00 22.33 C ATOM 635 CD PRO A 86 15.825 -6.136 -7.642 1.00 10.12 C ATOM 0 HA PRO A 86 16.900 -9.171 -8.313 1.00 64.24 H new ATOM 0 HB2 PRO A 86 18.339 -7.879 -6.357 1.00 3.12 H new ATOM 0 HB3 PRO A 86 18.420 -7.316 -8.015 1.00 3.12 H new ATOM 0 HG2 PRO A 86 16.791 -6.236 -5.727 1.00 22.33 H new ATOM 0 HG3 PRO A 86 17.701 -5.360 -6.942 1.00 22.33 H new ATOM 0 HD2 PRO A 86 14.987 -5.703 -7.097 1.00 10.12 H new ATOM 0 HD3 PRO A 86 15.992 -5.511 -8.519 1.00 10.12 H new ATOM 643 N VAL A 87 17.033 -10.157 -5.891 1.00 73.31 N ATOM 644 CA VAL A 87 16.697 -11.000 -4.756 1.00 53.30 C ATOM 645 C VAL A 87 17.166 -10.352 -3.458 1.00 35.33 C ATOM 646 O VAL A 87 16.580 -10.566 -2.397 1.00 42.41 O ATOM 647 CB VAL A 87 17.299 -12.417 -4.897 1.00 4.50 C ATOM 648 CG1 VAL A 87 18.819 -12.383 -4.862 1.00 34.43 C ATOM 649 CG2 VAL A 87 16.746 -13.348 -3.827 1.00 42.01 C ATOM 0 H VAL A 87 17.962 -10.317 -6.282 1.00 73.31 H new ATOM 0 HA VAL A 87 15.612 -11.103 -4.732 1.00 53.30 H new ATOM 0 HB VAL A 87 17.005 -12.807 -5.871 1.00 4.50 H new ATOM 0 HG11 VAL A 87 19.208 -13.396 -4.964 1.00 34.43 H new ATOM 0 HG12 VAL A 87 19.188 -11.768 -5.683 1.00 34.43 H new ATOM 0 HG13 VAL A 87 19.152 -11.960 -3.914 1.00 34.43 H new ATOM 0 HG21 VAL A 87 17.183 -14.339 -3.946 1.00 42.01 H new ATOM 0 HG22 VAL A 87 16.995 -12.957 -2.840 1.00 42.01 H new ATOM 0 HG23 VAL A 87 15.663 -13.415 -3.928 1.00 42.01 H new ATOM 659 N HIS A 88 18.207 -9.533 -3.553 1.00 21.32 N ATOM 660 CA HIS A 88 18.748 -8.862 -2.380 1.00 70.30 C ATOM 661 C HIS A 88 17.846 -7.705 -1.968 1.00 1.10 C ATOM 662 O HIS A 88 17.840 -7.294 -0.806 1.00 64.50 O ATOM 663 CB HIS A 88 20.182 -8.369 -2.634 1.00 32.35 C ATOM 664 CG HIS A 88 20.303 -7.308 -3.686 1.00 34.22 C ATOM 665 ND1 HIS A 88 20.458 -7.565 -5.031 1.00 73.44 N ATOM 666 CD2 HIS A 88 20.302 -5.958 -3.561 1.00 62.31 C ATOM 667 CE1 HIS A 88 20.545 -6.389 -5.666 1.00 63.24 C ATOM 668 NE2 HIS A 88 20.454 -5.382 -4.817 1.00 4.33 N ATOM 0 H HIS A 88 18.690 -9.319 -4.426 1.00 21.32 H new ATOM 0 HA HIS A 88 18.784 -9.583 -1.564 1.00 70.30 H new ATOM 0 HB2 HIS A 88 20.590 -7.983 -1.700 1.00 32.35 H new ATOM 0 HB3 HIS A 88 20.798 -9.220 -2.923 1.00 32.35 H new ATOM 0 HD2 HIS A 88 20.199 -5.416 -2.633 1.00 62.31 H new ATOM 0 HE1 HIS A 88 20.673 -6.279 -6.733 1.00 63.24 H new ATOM 0 HE2 HIS A 88 20.488 -4.387 -5.037 1.00 4.33 H new ATOM 676 N ALA A 89 17.077 -7.190 -2.920 1.00 41.10 N ATOM 677 CA ALA A 89 16.150 -6.102 -2.648 1.00 54.51 C ATOM 678 C ALA A 89 15.016 -6.101 -3.662 1.00 20.21 C ATOM 679 O ALA A 89 14.966 -5.247 -4.546 1.00 64.51 O ATOM 680 CB ALA A 89 16.876 -4.760 -2.657 1.00 60.50 C ATOM 0 H ALA A 89 17.078 -7.510 -3.888 1.00 41.10 H new ATOM 0 HA ALA A 89 15.726 -6.255 -1.656 1.00 54.51 H new ATOM 0 HB1 ALA A 89 16.165 -3.960 -2.452 1.00 60.50 H new ATOM 0 HB2 ALA A 89 17.652 -4.761 -1.892 1.00 60.50 H new ATOM 0 HB3 ALA A 89 17.331 -4.599 -3.634 1.00 60.50 H new ATOM 686 N PRO A 90 14.094 -7.067 -3.560 1.00 12.03 N ATOM 687 CA PRO A 90 12.989 -7.180 -4.499 1.00 64.23 C ATOM 688 C PRO A 90 11.967 -6.073 -4.303 1.00 12.34 C ATOM 689 O PRO A 90 11.735 -5.620 -3.183 1.00 40.25 O ATOM 690 CB PRO A 90 12.355 -8.543 -4.199 1.00 23.30 C ATOM 691 CG PRO A 90 13.170 -9.173 -3.116 1.00 64.11 C ATOM 692 CD PRO A 90 14.044 -8.102 -2.520 1.00 34.43 C ATOM 0 HA PRO A 90 13.336 -7.092 -5.529 1.00 64.23 H new ATOM 0 HB2 PRO A 90 11.318 -8.425 -3.883 1.00 23.30 H new ATOM 0 HB3 PRO A 90 12.347 -9.170 -5.091 1.00 23.30 H new ATOM 0 HG2 PRO A 90 12.523 -9.607 -2.354 1.00 64.11 H new ATOM 0 HG3 PRO A 90 13.778 -9.984 -3.517 1.00 64.11 H new ATOM 0 HD2 PRO A 90 13.625 -7.715 -1.591 1.00 34.43 H new ATOM 0 HD3 PRO A 90 15.039 -8.482 -2.287 1.00 34.43 H new ATOM 700 N LEU A 91 11.361 -5.642 -5.391 1.00 31.42 N ATOM 701 CA LEU A 91 10.373 -4.585 -5.342 1.00 33.31 C ATOM 702 C LEU A 91 8.974 -5.193 -5.340 1.00 63.01 C ATOM 703 O LEU A 91 8.556 -5.845 -6.300 1.00 11.04 O ATOM 704 CB LEU A 91 10.569 -3.629 -6.530 1.00 62.12 C ATOM 705 CG LEU A 91 9.842 -2.279 -6.442 1.00 21.13 C ATOM 706 CD1 LEU A 91 8.351 -2.442 -6.677 1.00 64.41 C ATOM 707 CD2 LEU A 91 10.106 -1.620 -5.097 1.00 61.44 C ATOM 0 H LEU A 91 11.538 -6.011 -6.325 1.00 31.42 H new ATOM 0 HA LEU A 91 10.495 -4.008 -4.425 1.00 33.31 H new ATOM 0 HB2 LEU A 91 11.636 -3.437 -6.642 1.00 62.12 H new ATOM 0 HB3 LEU A 91 10.239 -4.137 -7.436 1.00 62.12 H new ATOM 0 HG LEU A 91 10.234 -1.633 -7.228 1.00 21.13 H new ATOM 0 HD11 LEU A 91 7.863 -1.470 -6.608 1.00 64.41 H new ATOM 0 HD12 LEU A 91 8.183 -2.863 -7.668 1.00 64.41 H new ATOM 0 HD13 LEU A 91 7.935 -3.110 -5.923 1.00 64.41 H new ATOM 0 HD21 LEU A 91 9.584 -0.664 -5.051 1.00 61.44 H new ATOM 0 HD22 LEU A 91 9.747 -2.268 -4.298 1.00 61.44 H new ATOM 0 HD23 LEU A 91 11.177 -1.454 -4.977 1.00 61.44 H new ATOM 719 N PHE A 92 8.267 -4.974 -4.249 1.00 63.42 N ATOM 720 CA PHE A 92 6.910 -5.466 -4.086 1.00 31.31 C ATOM 721 C PHE A 92 5.935 -4.332 -4.348 1.00 0.33 C ATOM 722 O PHE A 92 6.151 -3.209 -3.894 1.00 10.52 O ATOM 723 CB PHE A 92 6.702 -6.035 -2.673 1.00 53.52 C ATOM 724 CG PHE A 92 7.468 -7.302 -2.405 1.00 72.12 C ATOM 725 CD1 PHE A 92 8.851 -7.294 -2.311 1.00 22.41 C ATOM 726 CD2 PHE A 92 6.798 -8.502 -2.242 1.00 52.31 C ATOM 727 CE1 PHE A 92 9.551 -8.461 -2.063 1.00 23.31 C ATOM 728 CE2 PHE A 92 7.491 -9.670 -1.994 1.00 74.12 C ATOM 729 CZ PHE A 92 8.868 -9.650 -1.904 1.00 72.44 C ATOM 0 H PHE A 92 8.617 -4.449 -3.448 1.00 63.42 H new ATOM 0 HA PHE A 92 6.734 -6.271 -4.800 1.00 31.31 H new ATOM 0 HB2 PHE A 92 6.998 -5.282 -1.942 1.00 53.52 H new ATOM 0 HB3 PHE A 92 5.640 -6.226 -2.522 1.00 53.52 H new ATOM 0 HD1 PHE A 92 9.389 -6.365 -2.433 1.00 22.41 H new ATOM 0 HD2 PHE A 92 5.720 -8.525 -2.310 1.00 52.31 H new ATOM 0 HE1 PHE A 92 10.629 -8.442 -1.994 1.00 23.31 H new ATOM 0 HE2 PHE A 92 6.955 -10.600 -1.870 1.00 74.12 H new ATOM 0 HZ PHE A 92 9.410 -10.563 -1.709 1.00 72.44 H new ATOM 739 N THR A 93 4.879 -4.616 -5.090 1.00 43.20 N ATOM 740 CA THR A 93 3.923 -3.593 -5.459 1.00 2.33 C ATOM 741 C THR A 93 2.539 -3.931 -4.915 1.00 23.13 C ATOM 742 O THR A 93 1.843 -4.805 -5.443 1.00 24.21 O ATOM 743 CB THR A 93 3.860 -3.431 -6.987 1.00 42.13 C ATOM 744 OG1 THR A 93 5.192 -3.329 -7.509 1.00 33.20 O ATOM 745 CG2 THR A 93 3.068 -2.193 -7.370 1.00 43.21 C ATOM 0 H THR A 93 4.664 -5.547 -5.448 1.00 43.20 H new ATOM 0 HA THR A 93 4.253 -2.651 -5.022 1.00 2.33 H new ATOM 0 HB THR A 93 3.360 -4.303 -7.408 1.00 42.13 H new ATOM 0 HG1 THR A 93 5.155 -3.227 -8.483 1.00 33.20 H new ATOM 0 HG21 THR A 93 3.039 -2.101 -8.456 1.00 43.21 H new ATOM 0 HG22 THR A 93 2.052 -2.278 -6.985 1.00 43.21 H new ATOM 0 HG23 THR A 93 3.545 -1.310 -6.944 1.00 43.21 H new ATOM 753 N ILE A 94 2.164 -3.254 -3.844 1.00 55.42 N ATOM 754 CA ILE A 94 0.875 -3.461 -3.206 1.00 3.23 C ATOM 755 C ILE A 94 -0.088 -2.367 -3.628 1.00 24.35 C ATOM 756 O ILE A 94 0.234 -1.182 -3.561 1.00 63.25 O ATOM 757 CB ILE A 94 1.004 -3.466 -1.665 1.00 1.14 C ATOM 758 CG1 ILE A 94 1.772 -4.708 -1.200 1.00 52.03 C ATOM 759 CG2 ILE A 94 -0.368 -3.397 -0.996 1.00 40.12 C ATOM 760 CD1 ILE A 94 0.930 -5.963 -1.112 1.00 44.13 C ATOM 0 H ILE A 94 2.743 -2.546 -3.392 1.00 55.42 H new ATOM 0 HA ILE A 94 0.496 -4.433 -3.522 1.00 3.23 H new ATOM 0 HB ILE A 94 1.563 -2.579 -1.368 1.00 1.14 H new ATOM 0 HG12 ILE A 94 2.600 -4.887 -1.886 1.00 52.03 H new ATOM 0 HG13 ILE A 94 2.207 -4.507 -0.221 1.00 52.03 H new ATOM 0 HG21 ILE A 94 -0.245 -3.402 0.087 1.00 40.12 H new ATOM 0 HG22 ILE A 94 -0.875 -2.481 -1.299 1.00 40.12 H new ATOM 0 HG23 ILE A 94 -0.964 -4.259 -1.298 1.00 40.12 H new ATOM 0 HD11 ILE A 94 1.550 -6.794 -0.776 1.00 44.13 H new ATOM 0 HD12 ILE A 94 0.117 -5.807 -0.403 1.00 44.13 H new ATOM 0 HD13 ILE A 94 0.516 -6.193 -2.094 1.00 44.13 H new ATOM 772 N SER A 95 -1.252 -2.769 -4.086 1.00 44.41 N ATOM 773 CA SER A 95 -2.290 -1.830 -4.433 1.00 32.42 C ATOM 774 C SER A 95 -3.433 -1.915 -3.442 1.00 11.42 C ATOM 775 O SER A 95 -3.826 -3.003 -3.019 1.00 44.12 O ATOM 776 CB SER A 95 -2.789 -2.096 -5.847 1.00 45.22 C ATOM 777 OG SER A 95 -2.669 -3.464 -6.190 1.00 1.52 O ATOM 0 H SER A 95 -1.503 -3.748 -4.227 1.00 44.41 H new ATOM 0 HA SER A 95 -1.876 -0.822 -4.394 1.00 32.42 H new ATOM 0 HB2 SER A 95 -3.832 -1.789 -5.930 1.00 45.22 H new ATOM 0 HB3 SER A 95 -2.221 -1.491 -6.554 1.00 45.22 H new ATOM 0 HG SER A 95 -3.267 -3.667 -6.939 1.00 1.52 H new ATOM 783 N VAL A 96 -3.941 -0.764 -3.052 1.00 54.44 N ATOM 784 CA VAL A 96 -5.087 -0.711 -2.174 1.00 64.52 C ATOM 785 C VAL A 96 -6.104 0.287 -2.701 1.00 1.51 C ATOM 786 O VAL A 96 -5.769 1.429 -3.019 1.00 72.24 O ATOM 787 CB VAL A 96 -4.694 -0.343 -0.724 1.00 11.25 C ATOM 788 CG1 VAL A 96 -3.985 1.004 -0.669 1.00 61.20 C ATOM 789 CG2 VAL A 96 -5.922 -0.345 0.177 1.00 41.14 C ATOM 0 H VAL A 96 -3.577 0.147 -3.331 1.00 54.44 H new ATOM 0 HA VAL A 96 -5.526 -1.708 -2.154 1.00 64.52 H new ATOM 0 HB VAL A 96 -3.997 -1.099 -0.361 1.00 11.25 H new ATOM 0 HG11 VAL A 96 -3.722 1.235 0.363 1.00 61.20 H new ATOM 0 HG12 VAL A 96 -3.079 0.963 -1.274 1.00 61.20 H new ATOM 0 HG13 VAL A 96 -4.646 1.779 -1.057 1.00 61.20 H new ATOM 0 HG21 VAL A 96 -5.628 -0.084 1.194 1.00 41.14 H new ATOM 0 HG22 VAL A 96 -6.644 0.384 -0.190 1.00 41.14 H new ATOM 0 HG23 VAL A 96 -6.374 -1.337 0.173 1.00 41.14 H new ATOM 799 N GLU A 97 -7.337 -0.155 -2.829 1.00 52.20 N ATOM 800 CA GLU A 97 -8.398 0.729 -3.249 1.00 21.02 C ATOM 801 C GLU A 97 -9.136 1.243 -2.029 1.00 32.21 C ATOM 802 O GLU A 97 -9.740 0.474 -1.284 1.00 71.33 O ATOM 803 CB GLU A 97 -9.359 0.018 -4.189 1.00 53.15 C ATOM 804 CG GLU A 97 -10.220 0.979 -4.991 1.00 14.44 C ATOM 805 CD GLU A 97 -11.099 0.278 -6.003 1.00 73.10 C ATOM 806 OE1 GLU A 97 -10.637 0.041 -7.138 1.00 45.43 O ATOM 807 OE2 GLU A 97 -12.259 -0.038 -5.674 1.00 35.42 O ATOM 0 H GLU A 97 -7.626 -1.116 -2.649 1.00 52.20 H new ATOM 0 HA GLU A 97 -7.963 1.569 -3.791 1.00 21.02 H new ATOM 0 HB2 GLU A 97 -8.791 -0.611 -4.874 1.00 53.15 H new ATOM 0 HB3 GLU A 97 -10.004 -0.643 -3.610 1.00 53.15 H new ATOM 0 HG2 GLU A 97 -10.847 1.553 -4.309 1.00 14.44 H new ATOM 0 HG3 GLU A 97 -9.576 1.691 -5.508 1.00 14.44 H new ATOM 814 N VAL A 98 -9.059 2.541 -1.815 1.00 14.43 N ATOM 815 CA VAL A 98 -9.662 3.159 -0.650 1.00 10.13 C ATOM 816 C VAL A 98 -10.615 4.258 -1.087 1.00 44.54 C ATOM 817 O VAL A 98 -10.216 5.186 -1.793 1.00 15.23 O ATOM 818 CB VAL A 98 -8.600 3.756 0.296 1.00 43.14 C ATOM 819 CG1 VAL A 98 -9.237 4.190 1.603 1.00 64.23 C ATOM 820 CG2 VAL A 98 -7.480 2.764 0.556 1.00 74.13 C ATOM 0 H VAL A 98 -8.581 3.193 -2.437 1.00 14.43 H new ATOM 0 HA VAL A 98 -10.203 2.383 -0.108 1.00 10.13 H new ATOM 0 HB VAL A 98 -8.170 4.631 -0.191 1.00 43.14 H new ATOM 0 HG11 VAL A 98 -8.473 4.609 2.258 1.00 64.23 H new ATOM 0 HG12 VAL A 98 -9.998 4.945 1.404 1.00 64.23 H new ATOM 0 HG13 VAL A 98 -9.698 3.329 2.087 1.00 64.23 H new ATOM 0 HG21 VAL A 98 -6.746 3.212 1.226 1.00 74.13 H new ATOM 0 HG22 VAL A 98 -7.890 1.865 1.016 1.00 74.13 H new ATOM 0 HG23 VAL A 98 -6.999 2.503 -0.387 1.00 74.13 H new ATOM 830 N ASP A 99 -11.883 4.114 -0.700 1.00 41.03 N ATOM 831 CA ASP A 99 -12.932 5.089 -1.032 1.00 41.44 C ATOM 832 C ASP A 99 -13.219 5.101 -2.537 1.00 60.34 C ATOM 833 O ASP A 99 -14.065 5.852 -3.020 1.00 62.31 O ATOM 834 CB ASP A 99 -12.544 6.492 -0.543 1.00 41.43 C ATOM 835 CG ASP A 99 -13.698 7.478 -0.598 1.00 10.51 C ATOM 836 OD1 ASP A 99 -14.628 7.350 0.229 1.00 43.14 O ATOM 837 OD2 ASP A 99 -13.682 8.383 -1.458 1.00 64.14 O ATOM 0 H ASP A 99 -12.215 3.322 -0.149 1.00 41.03 H new ATOM 0 HA ASP A 99 -13.845 4.786 -0.519 1.00 41.44 H new ATOM 0 HB2 ASP A 99 -12.178 6.426 0.482 1.00 41.43 H new ATOM 0 HB3 ASP A 99 -11.722 6.869 -1.151 1.00 41.43 H new ATOM 842 N GLY A 100 -12.532 4.241 -3.267 1.00 22.41 N ATOM 843 CA GLY A 100 -12.700 4.183 -4.702 1.00 24.02 C ATOM 844 C GLY A 100 -11.409 4.458 -5.443 1.00 2.43 C ATOM 845 O GLY A 100 -11.271 4.114 -6.617 1.00 74.22 O ATOM 0 H GLY A 100 -11.856 3.577 -2.889 1.00 22.41 H new ATOM 0 HA2 GLY A 100 -13.075 3.198 -4.982 1.00 24.02 H new ATOM 0 HA3 GLY A 100 -13.453 4.909 -5.007 1.00 24.02 H new ATOM 849 N GLN A 101 -10.457 5.075 -4.760 1.00 63.52 N ATOM 850 CA GLN A 101 -9.174 5.395 -5.367 1.00 22.52 C ATOM 851 C GLN A 101 -8.166 4.288 -5.136 1.00 24.10 C ATOM 852 O GLN A 101 -8.024 3.783 -4.024 1.00 13.50 O ATOM 853 CB GLN A 101 -8.645 6.728 -4.845 1.00 10.43 C ATOM 854 CG GLN A 101 -9.294 7.919 -5.525 1.00 52.40 C ATOM 855 CD GLN A 101 -9.167 7.856 -7.035 1.00 51.02 C ATOM 856 OE1 GLN A 101 -8.222 8.386 -7.617 1.00 53.23 O ATOM 857 NE2 GLN A 101 -10.098 7.170 -7.679 1.00 15.31 N ATOM 0 H GLN A 101 -10.548 5.364 -3.786 1.00 63.52 H new ATOM 0 HA GLN A 101 -9.328 5.486 -6.442 1.00 22.52 H new ATOM 0 HB2 GLN A 101 -8.819 6.788 -3.771 1.00 10.43 H new ATOM 0 HB3 GLN A 101 -7.566 6.771 -4.996 1.00 10.43 H new ATOM 0 HG2 GLN A 101 -10.348 7.961 -5.252 1.00 52.40 H new ATOM 0 HG3 GLN A 101 -8.834 8.838 -5.161 1.00 52.40 H new ATOM 0 HE21 GLN A 101 -10.867 6.744 -7.162 1.00 15.31 H new ATOM 0 HE22 GLN A 101 -10.046 7.067 -8.692 1.00 15.31 H new ATOM 866 N LYS A 102 -7.471 3.913 -6.194 1.00 73.12 N ATOM 867 CA LYS A 102 -6.534 2.811 -6.128 1.00 21.53 C ATOM 868 C LYS A 102 -5.123 3.345 -5.938 1.00 14.35 C ATOM 869 O LYS A 102 -4.484 3.809 -6.883 1.00 62.12 O ATOM 870 CB LYS A 102 -6.637 1.957 -7.393 1.00 15.04 C ATOM 871 CG LYS A 102 -6.152 0.524 -7.205 1.00 3.22 C ATOM 872 CD LYS A 102 -4.653 0.372 -7.435 1.00 21.00 C ATOM 873 CE LYS A 102 -4.286 0.465 -8.910 1.00 13.14 C ATOM 874 NZ LYS A 102 -2.853 0.129 -9.150 1.00 3.33 N ATOM 0 H LYS A 102 -7.539 4.357 -7.110 1.00 73.12 H new ATOM 0 HA LYS A 102 -6.778 2.178 -5.274 1.00 21.53 H new ATOM 0 HB2 LYS A 102 -7.675 1.939 -7.726 1.00 15.04 H new ATOM 0 HB3 LYS A 102 -6.056 2.427 -8.187 1.00 15.04 H new ATOM 0 HG2 LYS A 102 -6.395 0.193 -6.196 1.00 3.22 H new ATOM 0 HG3 LYS A 102 -6.688 -0.129 -7.893 1.00 3.22 H new ATOM 0 HD2 LYS A 102 -4.122 1.145 -6.880 1.00 21.00 H new ATOM 0 HD3 LYS A 102 -4.322 -0.588 -7.040 1.00 21.00 H new ATOM 0 HE2 LYS A 102 -4.918 -0.212 -9.485 1.00 13.14 H new ATOM 0 HE3 LYS A 102 -4.488 1.473 -9.271 1.00 13.14 H new ATOM 0 HZ1 LYS A 102 -2.680 0.055 -10.173 1.00 3.33 H new ATOM 0 HZ2 LYS A 102 -2.250 0.876 -8.750 1.00 3.33 H new ATOM 0 HZ3 LYS A 102 -2.628 -0.778 -8.694 1.00 3.33 H new ATOM 888 N TYR A 103 -4.658 3.298 -4.704 1.00 4.04 N ATOM 889 CA TYR A 103 -3.339 3.794 -4.363 1.00 74.54 C ATOM 890 C TYR A 103 -2.314 2.681 -4.502 1.00 11.12 C ATOM 891 O TYR A 103 -2.628 1.508 -4.284 1.00 41.45 O ATOM 892 CB TYR A 103 -3.336 4.343 -2.937 1.00 12.02 C ATOM 893 CG TYR A 103 -4.395 5.391 -2.692 1.00 12.14 C ATOM 894 CD1 TYR A 103 -4.177 6.719 -3.031 1.00 12.30 C ATOM 895 CD2 TYR A 103 -5.614 5.047 -2.123 1.00 43.14 C ATOM 896 CE1 TYR A 103 -5.142 7.679 -2.805 1.00 32.20 C ATOM 897 CE2 TYR A 103 -6.583 6.001 -1.893 1.00 3.15 C ATOM 898 CZ TYR A 103 -6.345 7.314 -2.236 1.00 72.11 C ATOM 899 OH TYR A 103 -7.311 8.263 -2.004 1.00 63.42 O ATOM 0 H TYR A 103 -5.180 2.918 -3.915 1.00 4.04 H new ATOM 0 HA TYR A 103 -3.076 4.601 -5.047 1.00 74.54 H new ATOM 0 HB2 TYR A 103 -3.483 3.519 -2.239 1.00 12.02 H new ATOM 0 HB3 TYR A 103 -2.357 4.771 -2.723 1.00 12.02 H new ATOM 0 HD1 TYR A 103 -3.237 7.006 -3.479 1.00 12.30 H new ATOM 0 HD2 TYR A 103 -5.806 4.018 -1.857 1.00 43.14 H new ATOM 0 HE1 TYR A 103 -4.957 8.709 -3.072 1.00 32.20 H new ATOM 0 HE2 TYR A 103 -7.525 5.720 -1.446 1.00 3.15 H new ATOM 0 HH TYR A 103 -7.071 9.094 -2.465 1.00 63.42 H new ATOM 909 N LEU A 104 -1.099 3.043 -4.875 1.00 62.24 N ATOM 910 CA LEU A 104 -0.056 2.063 -5.099 1.00 23.12 C ATOM 911 C LEU A 104 1.109 2.283 -4.143 1.00 65.33 C ATOM 912 O LEU A 104 1.528 3.418 -3.907 1.00 63.32 O ATOM 913 CB LEU A 104 0.438 2.136 -6.544 1.00 52.13 C ATOM 914 CG LEU A 104 1.098 0.861 -7.055 1.00 14.53 C ATOM 915 CD1 LEU A 104 0.092 -0.275 -7.058 1.00 54.24 C ATOM 916 CD2 LEU A 104 1.674 1.077 -8.443 1.00 10.44 C ATOM 0 H LEU A 104 -0.812 4.010 -5.029 1.00 62.24 H new ATOM 0 HA LEU A 104 -0.475 1.074 -4.914 1.00 23.12 H new ATOM 0 HB2 LEU A 104 -0.406 2.377 -7.191 1.00 52.13 H new ATOM 0 HB3 LEU A 104 1.150 2.957 -6.630 1.00 52.13 H new ATOM 0 HG LEU A 104 1.920 0.597 -6.389 1.00 14.53 H new ATOM 0 HD11 LEU A 104 0.570 -1.183 -7.424 1.00 54.24 H new ATOM 0 HD12 LEU A 104 -0.273 -0.440 -6.044 1.00 54.24 H new ATOM 0 HD13 LEU A 104 -0.745 -0.018 -7.708 1.00 54.24 H new ATOM 0 HD21 LEU A 104 2.141 0.155 -8.791 1.00 10.44 H new ATOM 0 HD22 LEU A 104 0.875 1.360 -9.128 1.00 10.44 H new ATOM 0 HD23 LEU A 104 2.420 1.871 -8.408 1.00 10.44 H new ATOM 928 N GLY A 105 1.620 1.194 -3.595 1.00 64.25 N ATOM 929 CA GLY A 105 2.744 1.272 -2.689 1.00 72.23 C ATOM 930 C GLY A 105 3.823 0.288 -3.063 1.00 3.22 C ATOM 931 O GLY A 105 3.542 -0.888 -3.299 1.00 31.11 O ATOM 0 H GLY A 105 1.273 0.250 -3.763 1.00 64.25 H new ATOM 0 HA2 GLY A 105 3.152 2.283 -2.700 1.00 72.23 H new ATOM 0 HA3 GLY A 105 2.407 1.075 -1.671 1.00 72.23 H new ATOM 935 N GLN A 106 5.054 0.761 -3.132 1.00 22.15 N ATOM 936 CA GLN A 106 6.158 -0.071 -3.579 1.00 65.42 C ATOM 937 C GLN A 106 7.248 -0.136 -2.516 1.00 52.01 C ATOM 938 O GLN A 106 7.743 0.894 -2.054 1.00 15.24 O ATOM 939 CB GLN A 106 6.719 0.468 -4.892 1.00 61.03 C ATOM 940 CG GLN A 106 5.651 0.686 -5.952 1.00 45.24 C ATOM 941 CD GLN A 106 6.223 0.750 -7.348 1.00 61.35 C ATOM 942 OE1 GLN A 106 6.602 1.817 -7.832 1.00 73.04 O ATOM 943 NE2 GLN A 106 6.268 -0.393 -8.009 1.00 64.44 N ATOM 0 H GLN A 106 5.315 1.716 -2.885 1.00 22.15 H new ATOM 0 HA GLN A 106 5.788 -1.083 -3.745 1.00 65.42 H new ATOM 0 HB2 GLN A 106 7.231 1.411 -4.701 1.00 61.03 H new ATOM 0 HB3 GLN A 106 7.465 -0.228 -5.274 1.00 61.03 H new ATOM 0 HG2 GLN A 106 4.921 -0.122 -5.899 1.00 45.24 H new ATOM 0 HG3 GLN A 106 5.117 1.612 -5.739 1.00 45.24 H new ATOM 0 HE21 GLN A 106 5.942 -1.252 -7.565 1.00 64.44 H new ATOM 0 HE22 GLN A 106 6.628 -0.417 -8.963 1.00 64.44 H new ATOM 952 N GLY A 107 7.607 -1.347 -2.126 1.00 61.12 N ATOM 953 CA GLY A 107 8.605 -1.528 -1.092 1.00 13.32 C ATOM 954 C GLY A 107 9.464 -2.752 -1.334 1.00 30.44 C ATOM 955 O GLY A 107 9.259 -3.469 -2.307 1.00 20.42 O ATOM 0 H GLY A 107 7.224 -2.212 -2.508 1.00 61.12 H new ATOM 0 HA2 GLY A 107 9.241 -0.644 -1.044 1.00 13.32 H new ATOM 0 HA3 GLY A 107 8.111 -1.618 -0.125 1.00 13.32 H new ATOM 959 N ARG A 108 10.416 -3.004 -0.444 1.00 32.44 N ATOM 960 CA ARG A 108 11.343 -4.125 -0.606 1.00 62.31 C ATOM 961 C ARG A 108 10.787 -5.400 0.023 1.00 71.21 C ATOM 962 O ARG A 108 11.469 -6.422 0.101 1.00 4.13 O ATOM 963 CB ARG A 108 12.702 -3.779 0.003 1.00 4.15 C ATOM 964 CG ARG A 108 13.342 -2.558 -0.632 1.00 50.43 C ATOM 965 CD ARG A 108 13.551 -2.766 -2.124 1.00 61.45 C ATOM 966 NE ARG A 108 13.902 -1.527 -2.815 1.00 72.52 N ATOM 967 CZ ARG A 108 14.173 -1.456 -4.119 1.00 23.34 C ATOM 968 NH1 ARG A 108 14.224 -2.563 -4.854 1.00 14.53 N ATOM 969 NH2 ARG A 108 14.411 -0.278 -4.684 1.00 53.32 N ATOM 0 H ARG A 108 10.569 -2.449 0.398 1.00 32.44 H new ATOM 0 HA ARG A 108 11.469 -4.307 -1.673 1.00 62.31 H new ATOM 0 HB2 ARG A 108 12.581 -3.605 1.072 1.00 4.15 H new ATOM 0 HB3 ARG A 108 13.371 -4.632 -0.107 1.00 4.15 H new ATOM 0 HG2 ARG A 108 12.710 -1.685 -0.468 1.00 50.43 H new ATOM 0 HG3 ARG A 108 14.299 -2.354 -0.152 1.00 50.43 H new ATOM 0 HD2 ARG A 108 14.341 -3.501 -2.279 1.00 61.45 H new ATOM 0 HD3 ARG A 108 12.642 -3.178 -2.562 1.00 61.45 H new ATOM 0 HE ARG A 108 13.942 -0.667 -2.268 1.00 72.52 H new ATOM 0 HH11 ARG A 108 14.056 -3.471 -4.421 1.00 14.53 H new ATOM 0 HH12 ARG A 108 14.432 -2.504 -5.851 1.00 14.53 H new ATOM 0 HH21 ARG A 108 14.387 0.572 -4.121 1.00 53.32 H new ATOM 0 HH22 ARG A 108 14.618 -0.223 -5.681 1.00 53.32 H new ATOM 983 N SER A 109 9.544 -5.329 0.466 1.00 51.23 N ATOM 984 CA SER A 109 8.856 -6.466 1.058 1.00 42.24 C ATOM 985 C SER A 109 7.356 -6.207 1.010 1.00 13.31 C ATOM 986 O SER A 109 6.936 -5.071 0.765 1.00 45.53 O ATOM 987 CB SER A 109 9.315 -6.690 2.507 1.00 52.11 C ATOM 988 OG SER A 109 10.713 -6.936 2.582 1.00 43.12 O ATOM 0 H SER A 109 8.981 -4.480 0.426 1.00 51.23 H new ATOM 0 HA SER A 109 9.095 -7.367 0.493 1.00 42.24 H new ATOM 0 HB2 SER A 109 9.067 -5.815 3.107 1.00 52.11 H new ATOM 0 HB3 SER A 109 8.773 -7.534 2.934 1.00 52.11 H new ATOM 0 HG SER A 109 11.055 -7.157 1.690 1.00 43.12 H new ATOM 994 N LYS A 110 6.553 -7.242 1.238 1.00 52.25 N ATOM 995 CA LYS A 110 5.100 -7.101 1.199 1.00 35.04 C ATOM 996 C LYS A 110 4.640 -6.068 2.222 1.00 10.53 C ATOM 997 O LYS A 110 3.746 -5.261 1.957 1.00 2.15 O ATOM 998 CB LYS A 110 4.423 -8.438 1.488 1.00 11.20 C ATOM 999 CG LYS A 110 4.835 -9.537 0.532 1.00 30.21 C ATOM 1000 CD LYS A 110 3.941 -10.753 0.661 1.00 44.25 C ATOM 1001 CE LYS A 110 4.334 -11.820 -0.341 1.00 34.32 C ATOM 1002 NZ LYS A 110 5.605 -12.498 0.028 1.00 51.33 N ATOM 0 H LYS A 110 6.881 -8.184 1.451 1.00 52.25 H new ATOM 0 HA LYS A 110 4.819 -6.769 0.200 1.00 35.04 H new ATOM 0 HB2 LYS A 110 4.660 -8.745 2.507 1.00 11.20 H new ATOM 0 HB3 LYS A 110 3.342 -8.308 1.437 1.00 11.20 H new ATOM 0 HG2 LYS A 110 4.796 -9.163 -0.491 1.00 30.21 H new ATOM 0 HG3 LYS A 110 5.869 -9.822 0.728 1.00 30.21 H new ATOM 0 HD2 LYS A 110 4.010 -11.155 1.672 1.00 44.25 H new ATOM 0 HD3 LYS A 110 2.902 -10.464 0.503 1.00 44.25 H new ATOM 0 HE2 LYS A 110 3.537 -12.560 -0.412 1.00 34.32 H new ATOM 0 HE3 LYS A 110 4.438 -11.368 -1.328 1.00 34.32 H new ATOM 0 HZ1 LYS A 110 5.799 -13.264 -0.648 1.00 51.33 H new ATOM 0 HZ2 LYS A 110 6.385 -11.810 0.005 1.00 51.33 H new ATOM 0 HZ3 LYS A 110 5.522 -12.894 0.986 1.00 51.33 H new ATOM 1016 N LYS A 111 5.279 -6.099 3.384 1.00 31.24 N ATOM 1017 CA LYS A 111 4.962 -5.193 4.477 1.00 23.53 C ATOM 1018 C LYS A 111 5.220 -3.745 4.080 1.00 34.51 C ATOM 1019 O LYS A 111 4.338 -2.894 4.198 1.00 51.50 O ATOM 1020 CB LYS A 111 5.796 -5.555 5.707 1.00 53.24 C ATOM 1021 CG LYS A 111 5.692 -4.538 6.826 1.00 22.40 C ATOM 1022 CD LYS A 111 6.595 -4.885 7.994 1.00 53.15 C ATOM 1023 CE LYS A 111 6.582 -3.769 9.015 1.00 61.21 C ATOM 1024 NZ LYS A 111 7.397 -4.090 10.216 1.00 23.11 N ATOM 0 H LYS A 111 6.032 -6.754 3.594 1.00 31.24 H new ATOM 0 HA LYS A 111 3.903 -5.296 4.713 1.00 23.53 H new ATOM 0 HB2 LYS A 111 5.476 -6.528 6.080 1.00 53.24 H new ATOM 0 HB3 LYS A 111 6.841 -5.654 5.412 1.00 53.24 H new ATOM 0 HG2 LYS A 111 5.955 -3.551 6.445 1.00 22.40 H new ATOM 0 HG3 LYS A 111 4.659 -4.482 7.170 1.00 22.40 H new ATOM 0 HD2 LYS A 111 6.262 -5.814 8.456 1.00 53.15 H new ATOM 0 HD3 LYS A 111 7.612 -5.051 7.640 1.00 53.15 H new ATOM 0 HE2 LYS A 111 6.961 -2.856 8.556 1.00 61.21 H new ATOM 0 HE3 LYS A 111 5.554 -3.570 9.319 1.00 61.21 H new ATOM 0 HZ1 LYS A 111 7.357 -3.295 10.886 1.00 23.11 H new ATOM 0 HZ2 LYS A 111 7.021 -4.946 10.672 1.00 23.11 H new ATOM 0 HZ3 LYS A 111 8.384 -4.254 9.932 1.00 23.11 H new ATOM 1038 N VAL A 112 6.437 -3.478 3.612 1.00 31.13 N ATOM 1039 CA VAL A 112 6.819 -2.138 3.185 1.00 32.43 C ATOM 1040 C VAL A 112 5.828 -1.610 2.158 1.00 1.20 C ATOM 1041 O VAL A 112 5.285 -0.519 2.314 1.00 1.14 O ATOM 1042 CB VAL A 112 8.232 -2.116 2.563 1.00 45.54 C ATOM 1043 CG1 VAL A 112 8.680 -0.688 2.293 1.00 63.04 C ATOM 1044 CG2 VAL A 112 9.237 -2.830 3.452 1.00 11.23 C ATOM 0 H VAL A 112 7.176 -4.175 3.519 1.00 31.13 H new ATOM 0 HA VAL A 112 6.817 -1.506 4.073 1.00 32.43 H new ATOM 0 HB VAL A 112 8.184 -2.649 1.614 1.00 45.54 H new ATOM 0 HG11 VAL A 112 9.678 -0.696 1.855 1.00 63.04 H new ATOM 0 HG12 VAL A 112 7.984 -0.213 1.601 1.00 63.04 H new ATOM 0 HG13 VAL A 112 8.699 -0.130 3.229 1.00 63.04 H new ATOM 0 HG21 VAL A 112 10.222 -2.797 2.987 1.00 11.23 H new ATOM 0 HG22 VAL A 112 9.278 -2.337 4.423 1.00 11.23 H new ATOM 0 HG23 VAL A 112 8.933 -3.868 3.584 1.00 11.23 H new ATOM 1054 N ALA A 113 5.573 -2.415 1.132 1.00 11.02 N ATOM 1055 CA ALA A 113 4.695 -2.022 0.037 1.00 1.41 C ATOM 1056 C ALA A 113 3.279 -1.729 0.525 1.00 51.31 C ATOM 1057 O ALA A 113 2.657 -0.759 0.090 1.00 11.23 O ATOM 1058 CB ALA A 113 4.679 -3.102 -1.031 1.00 42.23 C ATOM 0 H ALA A 113 5.966 -3.351 1.036 1.00 11.02 H new ATOM 0 HA ALA A 113 5.088 -1.101 -0.393 1.00 1.41 H new ATOM 0 HB1 ALA A 113 4.020 -2.799 -1.845 1.00 42.23 H new ATOM 0 HB2 ALA A 113 5.688 -3.248 -1.416 1.00 42.23 H new ATOM 0 HB3 ALA A 113 4.317 -4.035 -0.599 1.00 42.23 H new ATOM 1064 N ARG A 114 2.783 -2.561 1.433 1.00 62.14 N ATOM 1065 CA ARG A 114 1.444 -2.385 1.985 1.00 52.41 C ATOM 1066 C ARG A 114 1.347 -1.063 2.749 1.00 20.14 C ATOM 1067 O ARG A 114 0.360 -0.336 2.632 1.00 71.23 O ATOM 1068 CB ARG A 114 1.090 -3.571 2.892 1.00 44.11 C ATOM 1069 CG ARG A 114 -0.330 -3.523 3.429 1.00 51.41 C ATOM 1070 CD ARG A 114 -0.660 -4.744 4.270 1.00 0.10 C ATOM 1071 NE ARG A 114 -1.339 -5.779 3.486 1.00 61.15 N ATOM 1072 CZ ARG A 114 -1.668 -6.991 3.951 1.00 5.31 C ATOM 1073 NH1 ARG A 114 -1.263 -7.391 5.152 1.00 54.33 N ATOM 1074 NH2 ARG A 114 -2.389 -7.816 3.194 1.00 64.35 N ATOM 0 H ARG A 114 3.288 -3.366 1.804 1.00 62.14 H new ATOM 0 HA ARG A 114 0.726 -2.351 1.165 1.00 52.41 H new ATOM 0 HB2 ARG A 114 1.228 -4.498 2.335 1.00 44.11 H new ATOM 0 HB3 ARG A 114 1.786 -3.597 3.730 1.00 44.11 H new ATOM 0 HG2 ARG A 114 -0.461 -2.623 4.029 1.00 51.41 H new ATOM 0 HG3 ARG A 114 -1.031 -3.455 2.597 1.00 51.41 H new ATOM 0 HD2 ARG A 114 0.258 -5.152 4.693 1.00 0.10 H new ATOM 0 HD3 ARG A 114 -1.293 -4.448 5.107 1.00 0.10 H new ATOM 0 HE ARG A 114 -1.578 -5.561 2.519 1.00 61.15 H new ATOM 0 HH11 ARG A 114 -0.695 -6.772 5.731 1.00 54.33 H new ATOM 0 HH12 ARG A 114 -1.520 -8.317 5.495 1.00 54.33 H new ATOM 0 HH21 ARG A 114 -2.689 -7.524 2.264 1.00 64.35 H new ATOM 0 HH22 ARG A 114 -2.642 -8.740 3.544 1.00 64.35 H new ATOM 1088 N ILE A 115 2.384 -0.757 3.516 1.00 51.32 N ATOM 1089 CA ILE A 115 2.466 0.504 4.246 1.00 13.54 C ATOM 1090 C ILE A 115 2.567 1.693 3.282 1.00 60.44 C ATOM 1091 O ILE A 115 1.836 2.675 3.414 1.00 2.33 O ATOM 1092 CB ILE A 115 3.662 0.494 5.220 1.00 21.10 C ATOM 1093 CG1 ILE A 115 3.362 -0.454 6.386 1.00 31.44 C ATOM 1094 CG2 ILE A 115 3.970 1.900 5.724 1.00 24.55 C ATOM 1095 CD1 ILE A 115 4.546 -0.713 7.286 1.00 44.35 C ATOM 0 H ILE A 115 3.188 -1.370 3.651 1.00 51.32 H new ATOM 0 HA ILE A 115 1.550 0.615 4.826 1.00 13.54 H new ATOM 0 HB ILE A 115 4.546 0.138 4.691 1.00 21.10 H new ATOM 0 HG12 ILE A 115 2.550 -0.036 6.981 1.00 31.44 H new ATOM 0 HG13 ILE A 115 3.007 -1.404 5.987 1.00 31.44 H new ATOM 0 HG21 ILE A 115 4.817 1.864 6.409 1.00 24.55 H new ATOM 0 HG22 ILE A 115 4.214 2.544 4.879 1.00 24.55 H new ATOM 0 HG23 ILE A 115 3.099 2.299 6.245 1.00 24.55 H new ATOM 0 HD11 ILE A 115 4.253 -1.393 8.086 1.00 44.35 H new ATOM 0 HD12 ILE A 115 5.353 -1.162 6.706 1.00 44.35 H new ATOM 0 HD13 ILE A 115 4.889 0.228 7.716 1.00 44.35 H new ATOM 1107 N GLU A 116 3.456 1.595 2.300 1.00 10.43 N ATOM 1108 CA GLU A 116 3.644 2.660 1.320 1.00 63.32 C ATOM 1109 C GLU A 116 2.346 2.979 0.578 1.00 13.24 C ATOM 1110 O GLU A 116 2.045 4.144 0.297 1.00 12.10 O ATOM 1111 CB GLU A 116 4.725 2.246 0.338 1.00 51.01 C ATOM 1112 CG GLU A 116 6.071 2.031 1.001 1.00 54.20 C ATOM 1113 CD GLU A 116 6.740 3.329 1.398 1.00 55.33 C ATOM 1114 OE1 GLU A 116 7.056 4.137 0.499 1.00 43.31 O ATOM 1115 OE2 GLU A 116 6.956 3.548 2.608 1.00 32.15 O ATOM 0 H GLU A 116 4.061 0.785 2.161 1.00 10.43 H new ATOM 0 HA GLU A 116 3.947 3.566 1.846 1.00 63.32 H new ATOM 0 HB2 GLU A 116 4.421 1.327 -0.163 1.00 51.01 H new ATOM 0 HB3 GLU A 116 4.823 3.012 -0.432 1.00 51.01 H new ATOM 0 HG2 GLU A 116 5.940 1.409 1.886 1.00 54.20 H new ATOM 0 HG3 GLU A 116 6.723 1.484 0.320 1.00 54.20 H new ATOM 1122 N ALA A 117 1.576 1.943 0.270 1.00 63.20 N ATOM 1123 CA ALA A 117 0.287 2.117 -0.385 1.00 73.03 C ATOM 1124 C ALA A 117 -0.657 2.917 0.505 1.00 74.31 C ATOM 1125 O ALA A 117 -1.320 3.851 0.047 1.00 65.50 O ATOM 1126 CB ALA A 117 -0.323 0.764 -0.723 1.00 44.43 C ATOM 0 H ALA A 117 1.823 0.972 0.464 1.00 63.20 H new ATOM 0 HA ALA A 117 0.441 2.669 -1.312 1.00 73.03 H new ATOM 0 HB1 ALA A 117 -1.286 0.911 -1.212 1.00 44.43 H new ATOM 0 HB2 ALA A 117 0.345 0.221 -1.392 1.00 44.43 H new ATOM 0 HB3 ALA A 117 -0.465 0.190 0.193 1.00 44.43 H new ATOM 1132 N ALA A 118 -0.684 2.560 1.784 1.00 51.04 N ATOM 1133 CA ALA A 118 -1.538 3.228 2.756 1.00 61.32 C ATOM 1134 C ALA A 118 -1.092 4.669 2.987 1.00 42.34 C ATOM 1135 O ALA A 118 -1.919 5.560 3.176 1.00 62.25 O ATOM 1136 CB ALA A 118 -1.538 2.457 4.065 1.00 73.31 C ATOM 0 H ALA A 118 -0.119 1.805 2.173 1.00 51.04 H new ATOM 0 HA ALA A 118 -2.552 3.253 2.357 1.00 61.32 H new ATOM 0 HB1 ALA A 118 -2.179 2.964 4.786 1.00 73.31 H new ATOM 0 HB2 ALA A 118 -1.912 1.448 3.893 1.00 73.31 H new ATOM 0 HB3 ALA A 118 -0.522 2.405 4.457 1.00 73.31 H new ATOM 1142 N ALA A 119 0.219 4.889 2.953 1.00 23.11 N ATOM 1143 CA ALA A 119 0.785 6.218 3.155 1.00 3.53 C ATOM 1144 C ALA A 119 0.302 7.175 2.075 1.00 72.32 C ATOM 1145 O ALA A 119 0.009 8.341 2.342 1.00 1.32 O ATOM 1146 CB ALA A 119 2.305 6.155 3.165 1.00 50.04 C ATOM 0 H ALA A 119 0.912 4.159 2.787 1.00 23.11 H new ATOM 0 HA ALA A 119 0.447 6.590 4.122 1.00 3.53 H new ATOM 0 HB1 ALA A 119 2.710 7.156 3.317 1.00 50.04 H new ATOM 0 HB2 ALA A 119 2.637 5.503 3.973 1.00 50.04 H new ATOM 0 HB3 ALA A 119 2.659 5.761 2.212 1.00 50.04 H new ATOM 1152 N THR A 120 0.205 6.663 0.855 1.00 35.12 N ATOM 1153 CA THR A 120 -0.272 7.453 -0.267 1.00 70.32 C ATOM 1154 C THR A 120 -1.751 7.793 -0.085 1.00 42.30 C ATOM 1155 O THR A 120 -2.181 8.923 -0.332 1.00 10.41 O ATOM 1156 CB THR A 120 -0.070 6.695 -1.593 1.00 24.11 C ATOM 1157 OG1 THR A 120 1.281 6.213 -1.677 1.00 61.04 O ATOM 1158 CG2 THR A 120 -0.360 7.598 -2.783 1.00 33.42 C ATOM 0 H THR A 120 0.451 5.702 0.619 1.00 35.12 H new ATOM 0 HA THR A 120 0.305 8.377 -0.302 1.00 70.32 H new ATOM 0 HB THR A 120 -0.763 5.854 -1.616 1.00 24.11 H new ATOM 0 HG1 THR A 120 1.399 5.461 -1.060 1.00 61.04 H new ATOM 0 HG21 THR A 120 -0.211 7.041 -3.708 1.00 33.42 H new ATOM 0 HG22 THR A 120 -1.391 7.947 -2.732 1.00 33.42 H new ATOM 0 HG23 THR A 120 0.314 8.454 -2.763 1.00 33.42 H new ATOM 1166 N ALA A 121 -2.517 6.810 0.370 1.00 14.53 N ATOM 1167 CA ALA A 121 -3.937 6.995 0.627 1.00 31.51 C ATOM 1168 C ALA A 121 -4.160 8.093 1.662 1.00 33.54 C ATOM 1169 O ALA A 121 -4.980 8.987 1.460 1.00 70.11 O ATOM 1170 CB ALA A 121 -4.556 5.693 1.101 1.00 0.05 C ATOM 0 H ALA A 121 -2.174 5.870 0.570 1.00 14.53 H new ATOM 0 HA ALA A 121 -4.419 7.298 -0.303 1.00 31.51 H new ATOM 0 HB1 ALA A 121 -5.619 5.843 1.290 1.00 0.05 H new ATOM 0 HB2 ALA A 121 -4.428 4.929 0.334 1.00 0.05 H new ATOM 0 HB3 ALA A 121 -4.066 5.370 2.020 1.00 0.05 H new ATOM 1176 N LEU A 122 -3.400 8.027 2.757 1.00 11.53 N ATOM 1177 CA LEU A 122 -3.538 8.979 3.858 1.00 21.12 C ATOM 1178 C LEU A 122 -3.445 10.418 3.368 1.00 53.34 C ATOM 1179 O LEU A 122 -4.301 11.244 3.682 1.00 23.42 O ATOM 1180 CB LEU A 122 -2.463 8.751 4.927 1.00 25.31 C ATOM 1181 CG LEU A 122 -2.468 7.384 5.612 1.00 65.35 C ATOM 1182 CD1 LEU A 122 -1.513 7.393 6.791 1.00 31.11 C ATOM 1183 CD2 LEU A 122 -3.868 7.003 6.061 1.00 55.31 C ATOM 0 H LEU A 122 -2.680 7.320 2.904 1.00 11.53 H new ATOM 0 HA LEU A 122 -4.524 8.812 4.292 1.00 21.12 H new ATOM 0 HB2 LEU A 122 -1.486 8.900 4.467 1.00 25.31 H new ATOM 0 HB3 LEU A 122 -2.574 9.518 5.693 1.00 25.31 H new ATOM 0 HG LEU A 122 -2.135 6.636 4.892 1.00 65.35 H new ATOM 0 HD11 LEU A 122 -1.522 6.416 7.274 1.00 31.11 H new ATOM 0 HD12 LEU A 122 -0.505 7.616 6.441 1.00 31.11 H new ATOM 0 HD13 LEU A 122 -1.825 8.154 7.506 1.00 31.11 H new ATOM 0 HD21 LEU A 122 -3.842 6.027 6.545 1.00 55.31 H new ATOM 0 HD22 LEU A 122 -4.239 7.747 6.766 1.00 55.31 H new ATOM 0 HD23 LEU A 122 -4.529 6.961 5.195 1.00 55.31 H new ATOM 1195 N ARG A 123 -2.416 10.710 2.583 1.00 24.35 N ATOM 1196 CA ARG A 123 -2.169 12.077 2.135 1.00 4.34 C ATOM 1197 C ARG A 123 -3.280 12.557 1.202 1.00 53.40 C ATOM 1198 O ARG A 123 -3.520 13.758 1.074 1.00 43.34 O ATOM 1199 CB ARG A 123 -0.813 12.191 1.431 1.00 71.13 C ATOM 1200 CG ARG A 123 -0.823 11.697 -0.008 1.00 21.15 C ATOM 1201 CD ARG A 123 0.495 11.967 -0.715 1.00 20.33 C ATOM 1202 NE ARG A 123 0.349 11.881 -2.167 1.00 32.02 N ATOM 1203 CZ ARG A 123 1.323 12.164 -3.030 1.00 23.43 C ATOM 1204 NH1 ARG A 123 2.545 12.432 -2.591 1.00 61.21 N ATOM 1205 NH2 ARG A 123 1.081 12.152 -4.336 1.00 64.52 N ATOM 0 H ARG A 123 -1.742 10.024 2.244 1.00 24.35 H new ATOM 0 HA ARG A 123 -2.156 12.713 3.020 1.00 4.34 H new ATOM 0 HB2 ARG A 123 -0.494 13.233 1.445 1.00 71.13 H new ATOM 0 HB3 ARG A 123 -0.073 11.623 1.995 1.00 71.13 H new ATOM 0 HG2 ARG A 123 -1.029 10.627 -0.022 1.00 21.15 H new ATOM 0 HG3 ARG A 123 -1.632 12.184 -0.552 1.00 21.15 H new ATOM 0 HD2 ARG A 123 0.859 12.957 -0.443 1.00 20.33 H new ATOM 0 HD3 ARG A 123 1.243 11.249 -0.380 1.00 20.33 H new ATOM 0 HE ARG A 123 -0.553 11.587 -2.542 1.00 32.02 H new ATOM 0 HH11 ARG A 123 2.741 12.422 -1.590 1.00 61.21 H new ATOM 0 HH12 ARG A 123 3.289 12.648 -3.254 1.00 61.21 H new ATOM 0 HH21 ARG A 123 0.148 11.926 -4.680 1.00 64.52 H new ATOM 0 HH22 ARG A 123 1.828 12.369 -4.995 1.00 64.52 H new ATOM 1219 N SER A 124 -3.952 11.615 0.548 1.00 53.22 N ATOM 1220 CA SER A 124 -5.034 11.952 -0.361 1.00 43.03 C ATOM 1221 C SER A 124 -6.267 12.392 0.428 1.00 1.23 C ATOM 1222 O SER A 124 -7.119 13.126 -0.078 1.00 11.31 O ATOM 1223 CB SER A 124 -5.355 10.757 -1.261 1.00 3.14 C ATOM 1224 OG SER A 124 -6.044 11.158 -2.435 1.00 42.25 O ATOM 0 H SER A 124 -3.765 10.616 0.632 1.00 53.22 H new ATOM 0 HA SER A 124 -4.723 12.782 -0.995 1.00 43.03 H new ATOM 0 HB2 SER A 124 -4.431 10.249 -1.536 1.00 3.14 H new ATOM 0 HB3 SER A 124 -5.961 10.038 -0.710 1.00 3.14 H new ATOM 0 HG SER A 124 -6.645 11.902 -2.223 1.00 42.25 H new ATOM 1230 N PHE A 125 -6.351 11.945 1.676 1.00 31.32 N ATOM 1231 CA PHE A 125 -7.426 12.365 2.560 1.00 64.33 C ATOM 1232 C PHE A 125 -7.045 13.649 3.283 1.00 70.34 C ATOM 1233 O PHE A 125 -7.771 14.641 3.227 1.00 20.32 O ATOM 1234 CB PHE A 125 -7.750 11.283 3.589 1.00 51.11 C ATOM 1235 CG PHE A 125 -8.242 10.000 2.990 1.00 70.35 C ATOM 1236 CD1 PHE A 125 -9.441 9.957 2.295 1.00 55.24 C ATOM 1237 CD2 PHE A 125 -7.509 8.837 3.131 1.00 35.31 C ATOM 1238 CE1 PHE A 125 -9.898 8.773 1.755 1.00 51.13 C ATOM 1239 CE2 PHE A 125 -7.959 7.652 2.592 1.00 13.43 C ATOM 1240 CZ PHE A 125 -9.154 7.620 1.903 1.00 74.34 C ATOM 0 H PHE A 125 -5.688 11.293 2.096 1.00 31.32 H new ATOM 0 HA PHE A 125 -8.310 12.539 1.946 1.00 64.33 H new ATOM 0 HB2 PHE A 125 -6.857 11.078 4.179 1.00 51.11 H new ATOM 0 HB3 PHE A 125 -8.505 11.664 4.276 1.00 51.11 H new ATOM 0 HD1 PHE A 125 -10.023 10.859 2.175 1.00 55.24 H new ATOM 0 HD2 PHE A 125 -6.573 8.857 3.670 1.00 35.31 H new ATOM 0 HE1 PHE A 125 -10.835 8.748 1.218 1.00 51.13 H new ATOM 0 HE2 PHE A 125 -7.377 6.749 2.708 1.00 13.43 H new ATOM 0 HZ PHE A 125 -9.508 6.692 1.479 1.00 74.34 H new ATOM 1250 N ILE A 126 -5.900 13.623 3.959 1.00 74.43 N ATOM 1251 CA ILE A 126 -5.427 14.771 4.722 1.00 54.01 C ATOM 1252 C ILE A 126 -3.933 14.971 4.518 1.00 43.43 C ATOM 1253 O ILE A 126 -3.193 14.014 4.293 1.00 61.31 O ATOM 1254 CB ILE A 126 -5.698 14.643 6.250 1.00 72.33 C ATOM 1255 CG1 ILE A 126 -4.852 13.523 6.887 1.00 2.14 C ATOM 1256 CG2 ILE A 126 -7.181 14.423 6.529 1.00 31.32 C ATOM 1257 CD1 ILE A 126 -5.309 12.116 6.567 1.00 32.53 C ATOM 0 H ILE A 126 -5.280 12.814 3.993 1.00 74.43 H new ATOM 0 HA ILE A 126 -5.988 15.627 4.347 1.00 54.01 H new ATOM 0 HB ILE A 126 -5.400 15.585 6.710 1.00 72.33 H new ATOM 0 HG12 ILE A 126 -3.819 13.637 6.558 1.00 2.14 H new ATOM 0 HG13 ILE A 126 -4.859 13.654 7.969 1.00 2.14 H new ATOM 0 HG21 ILE A 126 -7.340 14.337 7.604 1.00 31.32 H new ATOM 0 HG22 ILE A 126 -7.753 15.267 6.144 1.00 31.32 H new ATOM 0 HG23 ILE A 126 -7.511 13.507 6.039 1.00 31.32 H new ATOM 0 HD11 ILE A 126 -4.652 11.399 7.060 1.00 32.53 H new ATOM 0 HD12 ILE A 126 -6.330 11.976 6.921 1.00 32.53 H new ATOM 0 HD13 ILE A 126 -5.274 11.958 5.489 1.00 32.53 H new