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 93 THR OG1 : rot 180:sc= 0.273 USER MOD Set 1.2: A 106 GLN : amide:sc= 0.202 X(o=0.47,f=0.64) USER MOD Single : A 64 ASN :FLIP amide:sc= 0.882 F(o=-1.1,f=0.88) USER MOD Single : A 65 THR OG1 : rot -171:sc= -0.324 USER MOD Single : A 68 MET CE :methyl -153:sc= -0.251 (180deg=-1.03) USER MOD Single : A 70 ASN : amide:sc= -0.807! X(o=-0.81!,f=-0.81) USER MOD Single : A 74 HIS : no HD1:sc= -0.0236 X(o=-0.024,f=0) USER MOD Single : A 78 TYR OH : rot -166:sc= -1.49 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot -8:sc= 0.865 USER MOD Single : A 83 GLN : amide:sc= -1.41 X(o=-1.4,f=-1.7) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.427 K(o=-0.43,f=-0.98) USER MOD Single : A 95 SER OG : rot 170:sc= -0.316 USER MOD Single : A 101 GLN : amide:sc= -0.467 X(o=-0.47,f=-0.19) USER MOD Single : A 102 LYS NZ :NH3+ 178:sc= 0.493 (180deg=0.479) USER MOD Single : A 103 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 SER OG : rot -18:sc= 0.743 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 169:sc= 0.805 USER MOD Single : A 124 SER OG : rot 82:sc= 0.436 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 1.977 2.013 11.879 1.00 5.34 N ATOM 280 CA ASN A 64 1.833 1.707 10.467 1.00 43.34 C ATOM 281 C ASN A 64 0.624 2.427 9.895 1.00 5.25 C ATOM 282 O ASN A 64 -0.426 2.533 10.534 1.00 74.54 O ATOM 283 CB ASN A 64 1.720 0.196 10.238 1.00 31.12 C ATOM 284 CG ASN A 64 0.561 -0.449 10.981 1.00 34.21 C ATOM 285 OD1 ASN A 64 0.036 -1.526 10.421 1.00 14.02 O flip ATOM 286 ND2 ASN A 64 0.146 0.008 12.044 1.00 4.44 N flip ATOM 0 HA ASN A 64 2.726 2.056 9.949 1.00 43.34 H new ATOM 0 HB2 ASN A 64 1.606 0.007 9.171 1.00 31.12 H new ATOM 0 HB3 ASN A 64 2.650 -0.280 10.549 1.00 31.12 H new ATOM 0 HD21 ASN A 64 0.578 0.841 12.444 1.00 4.44 H new ATOM 0 HD22 ASN A 64 -0.630 -0.446 12.526 1.00 4.44 H new ATOM 293 N THR A 65 0.792 2.917 8.685 1.00 12.14 N ATOM 294 CA THR A 65 -0.226 3.684 7.998 1.00 52.03 C ATOM 295 C THR A 65 -1.476 2.845 7.736 1.00 32.31 C ATOM 296 O THR A 65 -2.571 3.375 7.556 1.00 4.30 O ATOM 297 CB THR A 65 0.355 4.177 6.676 1.00 51.24 C ATOM 298 OG1 THR A 65 0.866 3.050 5.965 1.00 21.11 O ATOM 299 CG2 THR A 65 1.481 5.167 6.921 1.00 22.44 C ATOM 0 H THR A 65 1.648 2.793 8.145 1.00 12.14 H new ATOM 0 HA THR A 65 -0.522 4.525 8.625 1.00 52.03 H new ATOM 0 HB THR A 65 -0.425 4.677 6.102 1.00 51.24 H new ATOM 0 HG1 THR A 65 1.362 3.357 5.178 1.00 21.11 H new ATOM 0 HG21 THR A 65 1.881 5.506 5.966 1.00 22.44 H new ATOM 0 HG22 THR A 65 1.099 6.022 7.478 1.00 22.44 H new ATOM 0 HG23 THR A 65 2.272 4.684 7.495 1.00 22.44 H new ATOM 307 N VAL A 66 -1.289 1.528 7.718 1.00 1.03 N ATOM 308 CA VAL A 66 -2.382 0.580 7.535 1.00 54.12 C ATOM 309 C VAL A 66 -3.432 0.749 8.631 1.00 22.13 C ATOM 310 O VAL A 66 -4.635 0.702 8.374 1.00 63.32 O ATOM 311 CB VAL A 66 -1.850 -0.870 7.546 1.00 70.21 C ATOM 312 CG1 VAL A 66 -2.968 -1.867 7.284 1.00 33.22 C ATOM 313 CG2 VAL A 66 -0.727 -1.035 6.529 1.00 45.23 C ATOM 0 H VAL A 66 -0.375 1.089 7.830 1.00 1.03 H new ATOM 0 HA VAL A 66 -2.844 0.782 6.569 1.00 54.12 H new ATOM 0 HB VAL A 66 -1.448 -1.075 8.538 1.00 70.21 H new ATOM 0 HG11 VAL A 66 -2.564 -2.879 7.298 1.00 33.22 H new ATOM 0 HG12 VAL A 66 -3.730 -1.770 8.057 1.00 33.22 H new ATOM 0 HG13 VAL A 66 -3.413 -1.667 6.309 1.00 33.22 H new ATOM 0 HG21 VAL A 66 -0.364 -2.063 6.551 1.00 45.23 H new ATOM 0 HG22 VAL A 66 -1.102 -0.804 5.532 1.00 45.23 H new ATOM 0 HG23 VAL A 66 0.090 -0.357 6.776 1.00 45.23 H new ATOM 323 N ALA A 67 -2.964 0.961 9.854 1.00 52.31 N ATOM 324 CA ALA A 67 -3.854 1.186 10.981 1.00 0.03 C ATOM 325 C ALA A 67 -4.512 2.553 10.861 1.00 52.35 C ATOM 326 O ALA A 67 -5.699 2.711 11.142 1.00 1.53 O ATOM 327 CB ALA A 67 -3.087 1.069 12.287 1.00 60.15 C ATOM 0 H ALA A 67 -1.972 0.982 10.089 1.00 52.31 H new ATOM 0 HA ALA A 67 -4.635 0.426 10.975 1.00 0.03 H new ATOM 0 HB1 ALA A 67 -3.765 1.240 13.123 1.00 60.15 H new ATOM 0 HB2 ALA A 67 -2.655 0.071 12.367 1.00 60.15 H new ATOM 0 HB3 ALA A 67 -2.290 1.812 12.309 1.00 60.15 H new ATOM 333 N MET A 68 -3.726 3.526 10.414 1.00 14.42 N ATOM 334 CA MET A 68 -4.209 4.887 10.204 1.00 13.11 C ATOM 335 C MET A 68 -5.356 4.903 9.203 1.00 43.33 C ATOM 336 O MET A 68 -6.365 5.577 9.406 1.00 40.31 O ATOM 337 CB MET A 68 -3.080 5.768 9.679 1.00 11.43 C ATOM 338 CG MET A 68 -1.874 5.849 10.597 1.00 75.31 C ATOM 339 SD MET A 68 -2.175 6.881 12.042 1.00 5.51 S ATOM 340 CE MET A 68 -2.380 8.476 11.258 1.00 44.52 C ATOM 0 H MET A 68 -2.740 3.395 10.188 1.00 14.42 H new ATOM 0 HA MET A 68 -4.563 5.271 11.161 1.00 13.11 H new ATOM 0 HB2 MET A 68 -2.759 5.388 8.709 1.00 11.43 H new ATOM 0 HB3 MET A 68 -3.466 6.774 9.515 1.00 11.43 H new ATOM 0 HG2 MET A 68 -1.601 4.845 10.922 1.00 75.31 H new ATOM 0 HG3 MET A 68 -1.025 6.246 10.041 1.00 75.31 H new ATOM 0 HE1 MET A 68 -2.100 9.264 11.957 1.00 44.52 H new ATOM 0 HE2 MET A 68 -1.744 8.532 10.375 1.00 44.52 H new ATOM 0 HE3 MET A 68 -3.421 8.606 10.964 1.00 44.52 H new ATOM 350 N LEU A 69 -5.188 4.153 8.118 1.00 72.54 N ATOM 351 CA LEU A 69 -6.197 4.070 7.073 1.00 23.14 C ATOM 352 C LEU A 69 -7.513 3.534 7.623 1.00 34.34 C ATOM 353 O LEU A 69 -8.583 4.000 7.242 1.00 3.23 O ATOM 354 CB LEU A 69 -5.712 3.179 5.929 1.00 24.01 C ATOM 355 CG LEU A 69 -5.623 3.869 4.566 1.00 44.15 C ATOM 356 CD1 LEU A 69 -5.219 2.875 3.489 1.00 53.43 C ATOM 357 CD2 LEU A 69 -6.949 4.527 4.216 1.00 35.43 C ATOM 0 H LEU A 69 -4.355 3.591 7.941 1.00 72.54 H new ATOM 0 HA LEU A 69 -6.366 5.078 6.693 1.00 23.14 H new ATOM 0 HB2 LEU A 69 -4.728 2.787 6.186 1.00 24.01 H new ATOM 0 HB3 LEU A 69 -6.384 2.325 5.844 1.00 24.01 H new ATOM 0 HG LEU A 69 -4.858 4.643 4.621 1.00 44.15 H new ATOM 0 HD11 LEU A 69 -5.161 3.384 2.527 1.00 53.43 H new ATOM 0 HD12 LEU A 69 -4.246 2.449 3.733 1.00 53.43 H new ATOM 0 HD13 LEU A 69 -5.960 2.078 3.433 1.00 53.43 H new ATOM 0 HD21 LEU A 69 -6.869 5.013 3.244 1.00 35.43 H new ATOM 0 HD22 LEU A 69 -7.732 3.770 4.179 1.00 35.43 H new ATOM 0 HD23 LEU A 69 -7.198 5.270 4.974 1.00 35.43 H new ATOM 369 N ASN A 70 -7.427 2.572 8.537 1.00 75.11 N ATOM 370 CA ASN A 70 -8.617 1.990 9.156 1.00 3.43 C ATOM 371 C ASN A 70 -9.352 3.027 9.996 1.00 11.51 C ATOM 372 O ASN A 70 -10.564 2.935 10.198 1.00 42.15 O ATOM 373 CB ASN A 70 -8.250 0.778 10.024 1.00 33.51 C ATOM 374 CG ASN A 70 -8.150 -0.515 9.231 1.00 51.01 C ATOM 375 OD1 ASN A 70 -9.136 -1.235 9.069 1.00 54.54 O ATOM 376 ND2 ASN A 70 -6.959 -0.827 8.737 1.00 51.14 N ATOM 0 H ASN A 70 -6.546 2.178 8.867 1.00 75.11 H new ATOM 0 HA ASN A 70 -9.276 1.656 8.355 1.00 3.43 H new ATOM 0 HB2 ASN A 70 -7.298 0.968 10.519 1.00 33.51 H new ATOM 0 HB3 ASN A 70 -8.998 0.660 10.807 1.00 33.51 H new ATOM 0 HD21 ASN A 70 -6.838 -1.688 8.203 1.00 51.14 H new ATOM 0 HD22 ASN A 70 -6.164 -0.206 8.891 1.00 51.14 H new ATOM 383 N GLU A 71 -8.615 4.016 10.482 1.00 62.32 N ATOM 384 CA GLU A 71 -9.204 5.081 11.281 1.00 73.23 C ATOM 385 C GLU A 71 -9.870 6.122 10.387 1.00 11.20 C ATOM 386 O GLU A 71 -10.778 6.834 10.812 1.00 3.42 O ATOM 387 CB GLU A 71 -8.144 5.760 12.151 1.00 30.12 C ATOM 388 CG GLU A 71 -7.362 4.800 13.032 1.00 22.43 C ATOM 389 CD GLU A 71 -6.649 5.504 14.169 1.00 52.21 C ATOM 390 OE1 GLU A 71 -7.284 5.709 15.228 1.00 11.42 O ATOM 391 OE2 GLU A 71 -5.463 5.857 14.023 1.00 13.21 O ATOM 0 H GLU A 71 -7.609 4.103 10.337 1.00 62.32 H new ATOM 0 HA GLU A 71 -9.958 4.631 11.927 1.00 73.23 H new ATOM 0 HB2 GLU A 71 -7.447 6.295 11.506 1.00 30.12 H new ATOM 0 HB3 GLU A 71 -8.629 6.504 12.783 1.00 30.12 H new ATOM 0 HG2 GLU A 71 -8.041 4.052 13.441 1.00 22.43 H new ATOM 0 HG3 GLU A 71 -6.631 4.267 12.424 1.00 22.43 H new ATOM 398 N LEU A 72 -9.421 6.203 9.143 1.00 23.21 N ATOM 399 CA LEU A 72 -9.906 7.222 8.222 1.00 53.40 C ATOM 400 C LEU A 72 -11.003 6.687 7.311 1.00 74.21 C ATOM 401 O LEU A 72 -12.072 7.284 7.198 1.00 1.41 O ATOM 402 CB LEU A 72 -8.758 7.763 7.367 1.00 54.21 C ATOM 403 CG LEU A 72 -7.649 8.486 8.132 1.00 4.40 C ATOM 404 CD1 LEU A 72 -6.615 9.032 7.162 1.00 15.31 C ATOM 405 CD2 LEU A 72 -8.226 9.609 8.983 1.00 62.22 C ATOM 0 H LEU A 72 -8.721 5.575 8.747 1.00 23.21 H new ATOM 0 HA LEU A 72 -10.325 8.026 8.827 1.00 53.40 H new ATOM 0 HB2 LEU A 72 -8.314 6.932 6.818 1.00 54.21 H new ATOM 0 HB3 LEU A 72 -9.171 8.449 6.627 1.00 54.21 H new ATOM 0 HG LEU A 72 -7.164 7.771 8.796 1.00 4.40 H new ATOM 0 HD11 LEU A 72 -5.830 9.545 7.718 1.00 15.31 H new ATOM 0 HD12 LEU A 72 -6.180 8.210 6.594 1.00 15.31 H new ATOM 0 HD13 LEU A 72 -7.093 9.733 6.478 1.00 15.31 H new ATOM 0 HD21 LEU A 72 -7.420 10.110 9.519 1.00 62.22 H new ATOM 0 HD22 LEU A 72 -8.736 10.327 8.341 1.00 62.22 H new ATOM 0 HD23 LEU A 72 -8.935 9.195 9.699 1.00 62.22 H new ATOM 417 N ARG A 73 -10.736 5.567 6.658 1.00 44.25 N ATOM 418 CA ARG A 73 -11.638 5.041 5.655 1.00 4.10 C ATOM 419 C ARG A 73 -11.928 3.565 5.907 1.00 53.44 C ATOM 420 O ARG A 73 -11.343 2.953 6.799 1.00 33.32 O ATOM 421 CB ARG A 73 -11.002 5.214 4.279 1.00 22.52 C ATOM 422 CG ARG A 73 -11.952 5.739 3.224 1.00 22.21 C ATOM 423 CD ARG A 73 -12.382 7.166 3.512 1.00 24.00 C ATOM 424 NE ARG A 73 -13.136 7.738 2.402 1.00 62.32 N ATOM 425 CZ ARG A 73 -13.070 9.019 2.035 1.00 52.42 C ATOM 426 NH1 ARG A 73 -12.322 9.876 2.723 1.00 14.33 N ATOM 427 NH2 ARG A 73 -13.763 9.444 0.985 1.00 2.24 N ATOM 0 H ARG A 73 -9.898 5.005 6.808 1.00 44.25 H new ATOM 0 HA ARG A 73 -12.581 5.586 5.704 1.00 4.10 H new ATOM 0 HB2 ARG A 73 -10.156 5.897 4.364 1.00 22.52 H new ATOM 0 HB3 ARG A 73 -10.605 4.254 3.950 1.00 22.52 H new ATOM 0 HG2 ARG A 73 -11.471 5.695 2.247 1.00 22.21 H new ATOM 0 HG3 ARG A 73 -12.832 5.097 3.175 1.00 22.21 H new ATOM 0 HD2 ARG A 73 -12.992 7.187 4.415 1.00 24.00 H new ATOM 0 HD3 ARG A 73 -11.502 7.779 3.708 1.00 24.00 H new ATOM 0 HE ARG A 73 -13.752 7.120 1.874 1.00 62.32 H new ATOM 0 HH11 ARG A 73 -11.795 9.555 3.535 1.00 14.33 H new ATOM 0 HH12 ARG A 73 -12.275 10.854 2.438 1.00 14.33 H new ATOM 0 HH21 ARG A 73 -14.345 8.791 0.460 1.00 2.24 H new ATOM 0 HH22 ARG A 73 -13.713 10.423 0.704 1.00 2.24 H new ATOM 441 N HIS A 74 -12.835 3.005 5.118 1.00 31.11 N ATOM 442 CA HIS A 74 -13.153 1.585 5.186 1.00 73.14 C ATOM 443 C HIS A 74 -13.058 0.958 3.800 1.00 23.41 C ATOM 444 O HIS A 74 -12.986 1.668 2.799 1.00 41.13 O ATOM 445 CB HIS A 74 -14.555 1.374 5.776 1.00 73.03 C ATOM 446 CG HIS A 74 -15.652 2.106 5.054 1.00 12.22 C ATOM 447 ND1 HIS A 74 -16.221 3.272 5.514 1.00 54.32 N ATOM 448 CD2 HIS A 74 -16.290 1.814 3.889 1.00 62.13 C ATOM 449 CE1 HIS A 74 -17.164 3.645 4.642 1.00 54.14 C ATOM 450 NE2 HIS A 74 -17.246 2.793 3.635 1.00 41.31 N ATOM 0 H HIS A 74 -13.368 3.519 4.417 1.00 31.11 H new ATOM 0 HA HIS A 74 -12.430 1.098 5.840 1.00 73.14 H new ATOM 0 HB2 HIS A 74 -14.781 0.308 5.769 1.00 73.03 H new ATOM 0 HB3 HIS A 74 -14.548 1.692 6.819 1.00 73.03 H new ATOM 0 HD2 HIS A 74 -16.087 0.959 3.261 1.00 62.13 H new ATOM 0 HE1 HIS A 74 -17.778 4.527 4.747 1.00 54.14 H new ATOM 0 HE2 HIS A 74 -17.879 2.843 2.837 1.00 41.31 H new ATOM 458 N GLY A 75 -13.053 -0.370 3.749 1.00 5.24 N ATOM 459 CA GLY A 75 -12.984 -1.068 2.476 1.00 73.22 C ATOM 460 C GLY A 75 -11.596 -1.038 1.871 1.00 72.42 C ATOM 461 O GLY A 75 -11.439 -1.083 0.652 1.00 65.10 O ATOM 0 H GLY A 75 -13.096 -0.977 4.567 1.00 5.24 H new ATOM 0 HA2 GLY A 75 -13.293 -2.104 2.616 1.00 73.22 H new ATOM 0 HA3 GLY A 75 -13.690 -0.616 1.779 1.00 73.22 H new ATOM 465 N LEU A 76 -10.587 -0.959 2.725 1.00 64.34 N ATOM 466 CA LEU A 76 -9.207 -0.904 2.271 1.00 74.12 C ATOM 467 C LEU A 76 -8.645 -2.306 2.049 1.00 35.43 C ATOM 468 O LEU A 76 -8.247 -2.995 2.988 1.00 41.44 O ATOM 469 CB LEU A 76 -8.330 -0.112 3.259 1.00 35.30 C ATOM 470 CG LEU A 76 -8.429 -0.522 4.736 1.00 32.25 C ATOM 471 CD1 LEU A 76 -7.174 -0.108 5.481 1.00 13.15 C ATOM 472 CD2 LEU A 76 -9.648 0.108 5.398 1.00 0.34 C ATOM 0 H LEU A 76 -10.699 -0.932 3.738 1.00 64.34 H new ATOM 0 HA LEU A 76 -9.193 -0.381 1.315 1.00 74.12 H new ATOM 0 HB2 LEU A 76 -7.290 -0.208 2.946 1.00 35.30 H new ATOM 0 HB3 LEU A 76 -8.591 0.943 3.179 1.00 35.30 H new ATOM 0 HG LEU A 76 -8.533 -1.606 4.777 1.00 32.25 H new ATOM 0 HD11 LEU A 76 -7.257 -0.404 6.527 1.00 13.15 H new ATOM 0 HD12 LEU A 76 -6.308 -0.595 5.033 1.00 13.15 H new ATOM 0 HD13 LEU A 76 -7.054 0.974 5.419 1.00 13.15 H new ATOM 0 HD21 LEU A 76 -9.694 -0.199 6.443 1.00 0.34 H new ATOM 0 HD22 LEU A 76 -9.572 1.194 5.342 1.00 0.34 H new ATOM 0 HD23 LEU A 76 -10.551 -0.220 4.884 1.00 0.34 H new ATOM 484 N ILE A 77 -8.641 -2.730 0.795 1.00 62.11 N ATOM 485 CA ILE A 77 -8.142 -4.050 0.431 1.00 1.20 C ATOM 486 C ILE A 77 -6.708 -3.963 -0.087 1.00 2.05 C ATOM 487 O ILE A 77 -6.459 -3.358 -1.130 1.00 2.24 O ATOM 488 CB ILE A 77 -9.020 -4.690 -0.663 1.00 54.24 C ATOM 489 CG1 ILE A 77 -10.495 -4.617 -0.271 1.00 11.43 C ATOM 490 CG2 ILE A 77 -8.610 -6.135 -0.900 1.00 42.22 C ATOM 491 CD1 ILE A 77 -11.391 -4.157 -1.398 1.00 42.20 C ATOM 0 H ILE A 77 -8.979 -2.177 0.007 1.00 62.11 H new ATOM 0 HA ILE A 77 -8.173 -4.666 1.330 1.00 1.20 H new ATOM 0 HB ILE A 77 -8.876 -4.133 -1.589 1.00 54.24 H new ATOM 0 HG12 ILE A 77 -10.823 -5.600 0.067 1.00 11.43 H new ATOM 0 HG13 ILE A 77 -10.606 -3.937 0.573 1.00 11.43 H new ATOM 0 HG21 ILE A 77 -9.241 -6.570 -1.675 1.00 42.22 H new ATOM 0 HG22 ILE A 77 -7.568 -6.170 -1.218 1.00 42.22 H new ATOM 0 HG23 ILE A 77 -8.727 -6.702 0.023 1.00 42.22 H new ATOM 0 HD11 ILE A 77 -12.424 -4.128 -1.052 1.00 42.20 H new ATOM 0 HD12 ILE A 77 -11.088 -3.161 -1.721 1.00 42.20 H new ATOM 0 HD13 ILE A 77 -11.308 -4.850 -2.235 1.00 42.20 H new ATOM 503 N TYR A 78 -5.776 -4.561 0.642 1.00 12.12 N ATOM 504 CA TYR A 78 -4.380 -4.593 0.218 1.00 54.14 C ATOM 505 C TYR A 78 -4.089 -5.870 -0.552 1.00 33.12 C ATOM 506 O TYR A 78 -4.253 -6.972 -0.023 1.00 35.43 O ATOM 507 CB TYR A 78 -3.433 -4.512 1.415 1.00 40.14 C ATOM 508 CG TYR A 78 -3.580 -3.260 2.240 1.00 12.33 C ATOM 509 CD1 TYR A 78 -2.865 -2.113 1.928 1.00 51.14 C ATOM 510 CD2 TYR A 78 -4.417 -3.235 3.344 1.00 15.55 C ATOM 511 CE1 TYR A 78 -2.982 -0.972 2.696 1.00 11.22 C ATOM 512 CE2 TYR A 78 -4.545 -2.098 4.114 1.00 22.25 C ATOM 513 CZ TYR A 78 -3.825 -0.971 3.788 1.00 32.15 C ATOM 514 OH TYR A 78 -3.945 0.157 4.564 1.00 21.41 O ATOM 0 H TYR A 78 -5.959 -5.030 1.529 1.00 12.12 H new ATOM 0 HA TYR A 78 -4.215 -3.727 -0.423 1.00 54.14 H new ATOM 0 HB2 TYR A 78 -3.602 -5.377 2.056 1.00 40.14 H new ATOM 0 HB3 TYR A 78 -2.406 -4.578 1.056 1.00 40.14 H new ATOM 0 HD1 TYR A 78 -2.207 -2.113 1.072 1.00 51.14 H new ATOM 0 HD2 TYR A 78 -4.978 -4.120 3.606 1.00 15.55 H new ATOM 0 HE1 TYR A 78 -2.418 -0.086 2.444 1.00 11.22 H new ATOM 0 HE2 TYR A 78 -5.206 -2.092 4.968 1.00 22.25 H new ATOM 0 HH TYR A 78 -4.389 -0.072 5.407 1.00 21.41 H new ATOM 524 N LYS A 79 -3.657 -5.725 -1.790 1.00 41.23 N ATOM 525 CA LYS A 79 -3.319 -6.873 -2.611 1.00 62.13 C ATOM 526 C LYS A 79 -1.987 -6.653 -3.317 1.00 73.23 C ATOM 527 O LYS A 79 -1.673 -5.542 -3.743 1.00 4.55 O ATOM 528 CB LYS A 79 -4.433 -7.137 -3.631 1.00 74.24 C ATOM 529 CG LYS A 79 -4.665 -5.983 -4.593 1.00 33.31 C ATOM 530 CD LYS A 79 -5.888 -6.206 -5.463 1.00 21.10 C ATOM 531 CE LYS A 79 -7.168 -6.162 -4.645 1.00 1.30 C ATOM 532 NZ LYS A 79 -8.368 -6.353 -5.496 1.00 73.15 N ATOM 0 H LYS A 79 -3.532 -4.823 -2.250 1.00 41.23 H new ATOM 0 HA LYS A 79 -3.222 -7.747 -1.967 1.00 62.13 H new ATOM 0 HB2 LYS A 79 -4.186 -8.031 -4.203 1.00 74.24 H new ATOM 0 HB3 LYS A 79 -5.360 -7.346 -3.098 1.00 74.24 H new ATOM 0 HG2 LYS A 79 -4.786 -5.059 -4.028 1.00 33.31 H new ATOM 0 HG3 LYS A 79 -3.787 -5.857 -5.227 1.00 33.31 H new ATOM 0 HD2 LYS A 79 -5.926 -5.444 -6.242 1.00 21.10 H new ATOM 0 HD3 LYS A 79 -5.808 -7.170 -5.965 1.00 21.10 H new ATOM 0 HE2 LYS A 79 -7.138 -6.937 -3.879 1.00 1.30 H new ATOM 0 HE3 LYS A 79 -7.237 -5.205 -4.128 1.00 1.30 H new ATOM 0 HZ1 LYS A 79 -9.223 -6.317 -4.904 1.00 73.15 H new ATOM 0 HZ2 LYS A 79 -8.410 -5.599 -6.211 1.00 73.15 H new ATOM 0 HZ3 LYS A 79 -8.314 -7.277 -5.970 1.00 73.15 H new ATOM 546 N LEU A 80 -1.192 -7.706 -3.405 1.00 51.44 N ATOM 547 CA LEU A 80 0.062 -7.648 -4.140 1.00 42.42 C ATOM 548 C LEU A 80 -0.218 -7.786 -5.629 1.00 64.00 C ATOM 549 O LEU A 80 -0.417 -8.896 -6.127 1.00 72.01 O ATOM 550 CB LEU A 80 1.009 -8.759 -3.673 1.00 4.20 C ATOM 551 CG LEU A 80 2.402 -8.746 -4.307 1.00 12.13 C ATOM 552 CD1 LEU A 80 3.168 -7.499 -3.889 1.00 52.25 C ATOM 553 CD2 LEU A 80 3.176 -9.999 -3.930 1.00 3.10 C ATOM 0 H LEU A 80 -1.391 -8.610 -2.978 1.00 51.44 H new ATOM 0 HA LEU A 80 0.543 -6.688 -3.951 1.00 42.42 H new ATOM 0 HB2 LEU A 80 1.120 -8.687 -2.591 1.00 4.20 H new ATOM 0 HB3 LEU A 80 0.543 -9.722 -3.882 1.00 4.20 H new ATOM 0 HG LEU A 80 2.284 -8.731 -5.390 1.00 12.13 H new ATOM 0 HD11 LEU A 80 4.156 -7.507 -4.349 1.00 52.25 H new ATOM 0 HD12 LEU A 80 2.624 -6.612 -4.213 1.00 52.25 H new ATOM 0 HD13 LEU A 80 3.273 -7.483 -2.804 1.00 52.25 H new ATOM 0 HD21 LEU A 80 4.163 -9.969 -4.391 1.00 3.10 H new ATOM 0 HD22 LEU A 80 3.283 -10.048 -2.846 1.00 3.10 H new ATOM 0 HD23 LEU A 80 2.637 -10.879 -4.282 1.00 3.10 H new ATOM 565 N GLU A 81 -0.257 -6.665 -6.339 1.00 30.23 N ATOM 566 CA GLU A 81 -0.612 -6.696 -7.754 1.00 73.12 C ATOM 567 C GLU A 81 0.593 -7.022 -8.624 1.00 13.31 C ATOM 568 O GLU A 81 0.442 -7.531 -9.734 1.00 64.14 O ATOM 569 CB GLU A 81 -1.258 -5.384 -8.212 1.00 35.42 C ATOM 570 CG GLU A 81 -0.390 -4.145 -8.050 1.00 34.01 C ATOM 571 CD GLU A 81 -0.812 -3.045 -9.009 1.00 51.12 C ATOM 572 OE1 GLU A 81 -1.868 -2.410 -8.779 1.00 65.53 O ATOM 573 OE2 GLU A 81 -0.112 -2.840 -10.022 1.00 73.35 O ATOM 0 H GLU A 81 -0.051 -5.738 -5.967 1.00 30.23 H new ATOM 0 HA GLU A 81 -1.348 -7.491 -7.873 1.00 73.12 H new ATOM 0 HB2 GLU A 81 -1.534 -5.480 -9.262 1.00 35.42 H new ATOM 0 HB3 GLU A 81 -2.182 -5.237 -7.652 1.00 35.42 H new ATOM 0 HG2 GLU A 81 -0.459 -3.782 -7.024 1.00 34.01 H new ATOM 0 HG3 GLU A 81 0.654 -4.404 -8.227 1.00 34.01 H new ATOM 580 N SER A 82 1.788 -6.731 -8.126 1.00 41.43 N ATOM 581 CA SER A 82 3.012 -7.030 -8.859 1.00 74.21 C ATOM 582 C SER A 82 4.207 -7.122 -7.920 1.00 51.22 C ATOM 583 O SER A 82 4.281 -6.409 -6.922 1.00 3.04 O ATOM 584 CB SER A 82 3.281 -5.960 -9.924 1.00 10.35 C ATOM 585 OG SER A 82 2.245 -5.927 -10.888 1.00 1.53 O ATOM 0 H SER A 82 1.936 -6.289 -7.219 1.00 41.43 H new ATOM 0 HA SER A 82 2.874 -7.995 -9.346 1.00 74.21 H new ATOM 0 HB2 SER A 82 3.370 -4.983 -9.448 1.00 10.35 H new ATOM 0 HB3 SER A 82 4.233 -6.163 -10.415 1.00 10.35 H new ATOM 0 HG SER A 82 1.641 -6.685 -10.745 1.00 1.53 H new ATOM 591 N GLN A 83 5.123 -8.024 -8.230 1.00 45.12 N ATOM 592 CA GLN A 83 6.382 -8.121 -7.511 1.00 2.33 C ATOM 593 C GLN A 83 7.521 -8.216 -8.517 1.00 71.35 C ATOM 594 O GLN A 83 7.649 -9.209 -9.233 1.00 60.24 O ATOM 595 CB GLN A 83 6.370 -9.333 -6.569 1.00 54.42 C ATOM 596 CG GLN A 83 7.505 -9.337 -5.549 1.00 63.13 C ATOM 597 CD GLN A 83 8.827 -9.816 -6.116 1.00 41.10 C ATOM 598 OE1 GLN A 83 8.868 -10.679 -6.991 1.00 23.21 O ATOM 599 NE2 GLN A 83 9.917 -9.241 -5.636 1.00 32.13 N ATOM 0 H GLN A 83 5.016 -8.705 -8.982 1.00 45.12 H new ATOM 0 HA GLN A 83 6.525 -7.232 -6.897 1.00 2.33 H new ATOM 0 HB2 GLN A 83 5.418 -9.358 -6.038 1.00 54.42 H new ATOM 0 HB3 GLN A 83 6.427 -10.244 -7.165 1.00 54.42 H new ATOM 0 HG2 GLN A 83 7.632 -8.329 -5.155 1.00 63.13 H new ATOM 0 HG3 GLN A 83 7.226 -9.975 -4.710 1.00 63.13 H new ATOM 0 HE21 GLN A 83 9.840 -8.529 -4.910 1.00 32.13 H new ATOM 0 HE22 GLN A 83 10.834 -9.510 -5.992 1.00 32.13 H new ATOM 608 N THR A 84 8.331 -7.174 -8.581 1.00 15.01 N ATOM 609 CA THR A 84 9.397 -7.092 -9.563 1.00 0.21 C ATOM 610 C THR A 84 10.619 -6.392 -8.983 1.00 5.32 C ATOM 611 O THR A 84 10.510 -5.312 -8.410 1.00 44.54 O ATOM 612 CB THR A 84 8.927 -6.334 -10.822 1.00 35.44 C ATOM 613 OG1 THR A 84 8.138 -5.194 -10.446 1.00 51.22 O ATOM 614 CG2 THR A 84 8.123 -7.236 -11.747 1.00 34.41 C ATOM 0 H THR A 84 8.269 -6.368 -7.959 1.00 15.01 H new ATOM 0 HA THR A 84 9.667 -8.112 -9.838 1.00 0.21 H new ATOM 0 HB THR A 84 9.814 -6.001 -11.361 1.00 35.44 H new ATOM 0 HG1 THR A 84 7.846 -4.718 -11.251 1.00 51.22 H new ATOM 0 HG21 THR A 84 7.808 -6.670 -12.624 1.00 34.41 H new ATOM 0 HG22 THR A 84 8.740 -8.078 -12.061 1.00 34.41 H new ATOM 0 HG23 THR A 84 7.244 -7.607 -11.220 1.00 34.41 H new ATOM 622 N GLY A 85 11.781 -7.013 -9.121 1.00 35.33 N ATOM 623 CA GLY A 85 13.002 -6.409 -8.630 1.00 74.43 C ATOM 624 C GLY A 85 14.132 -7.408 -8.529 1.00 31.32 C ATOM 625 O GLY A 85 13.937 -8.592 -8.810 1.00 33.44 O ATOM 0 H GLY A 85 11.900 -7.924 -9.564 1.00 35.33 H new ATOM 0 HA2 GLY A 85 13.296 -5.596 -9.294 1.00 74.43 H new ATOM 0 HA3 GLY A 85 12.819 -5.969 -7.650 1.00 74.43 H new ATOM 629 N PRO A 86 15.336 -6.958 -8.143 1.00 61.42 N ATOM 630 CA PRO A 86 16.494 -7.843 -7.976 1.00 24.23 C ATOM 631 C PRO A 86 16.345 -8.763 -6.769 1.00 43.43 C ATOM 632 O PRO A 86 15.481 -8.554 -5.923 1.00 11.41 O ATOM 633 CB PRO A 86 17.657 -6.874 -7.768 1.00 53.14 C ATOM 634 CG PRO A 86 17.034 -5.632 -7.233 1.00 42.22 C ATOM 635 CD PRO A 86 15.668 -5.552 -7.854 1.00 20.30 C ATOM 0 HA PRO A 86 16.626 -8.508 -8.829 1.00 24.23 H new ATOM 0 HB2 PRO A 86 18.389 -7.280 -7.070 1.00 53.14 H new ATOM 0 HB3 PRO A 86 18.182 -6.681 -8.704 1.00 53.14 H new ATOM 0 HG2 PRO A 86 16.967 -5.667 -6.146 1.00 42.22 H new ATOM 0 HG3 PRO A 86 17.630 -4.756 -7.488 1.00 42.22 H new ATOM 0 HD2 PRO A 86 14.945 -5.101 -7.175 1.00 20.30 H new ATOM 0 HD3 PRO A 86 15.675 -4.947 -8.761 1.00 20.30 H new ATOM 643 N VAL A 87 17.187 -9.784 -6.690 1.00 33.44 N ATOM 644 CA VAL A 87 17.110 -10.744 -5.597 1.00 62.23 C ATOM 645 C VAL A 87 17.685 -10.163 -4.299 1.00 2.12 C ATOM 646 O VAL A 87 17.292 -10.561 -3.202 1.00 2.13 O ATOM 647 CB VAL A 87 17.827 -12.071 -5.959 1.00 25.42 C ATOM 648 CG1 VAL A 87 19.322 -11.861 -6.144 1.00 11.24 C ATOM 649 CG2 VAL A 87 17.560 -13.141 -4.909 1.00 63.33 C ATOM 0 H VAL A 87 17.928 -9.969 -7.366 1.00 33.44 H new ATOM 0 HA VAL A 87 16.054 -10.960 -5.434 1.00 62.23 H new ATOM 0 HB VAL A 87 17.418 -12.416 -6.909 1.00 25.42 H new ATOM 0 HG11 VAL A 87 19.794 -12.810 -6.397 1.00 11.24 H new ATOM 0 HG12 VAL A 87 19.492 -11.145 -6.948 1.00 11.24 H new ATOM 0 HG13 VAL A 87 19.753 -11.476 -5.219 1.00 11.24 H new ATOM 0 HG21 VAL A 87 18.074 -14.061 -5.188 1.00 63.33 H new ATOM 0 HG22 VAL A 87 17.926 -12.800 -3.941 1.00 63.33 H new ATOM 0 HG23 VAL A 87 16.488 -13.330 -4.846 1.00 63.33 H new ATOM 659 N HIS A 88 18.600 -9.204 -4.423 1.00 50.03 N ATOM 660 CA HIS A 88 19.226 -8.595 -3.248 1.00 73.21 C ATOM 661 C HIS A 88 18.309 -7.542 -2.620 1.00 73.32 C ATOM 662 O HIS A 88 18.359 -7.300 -1.413 1.00 4.24 O ATOM 663 CB HIS A 88 20.596 -7.983 -3.605 1.00 15.54 C ATOM 664 CG HIS A 88 20.543 -6.834 -4.573 1.00 0.01 C ATOM 665 ND1 HIS A 88 20.659 -6.972 -5.936 1.00 3.22 N ATOM 666 CD2 HIS A 88 20.404 -5.504 -4.343 1.00 73.34 C ATOM 667 CE1 HIS A 88 20.579 -5.753 -6.483 1.00 53.14 C ATOM 668 NE2 HIS A 88 20.425 -4.826 -5.560 1.00 64.31 N ATOM 0 H HIS A 88 18.923 -8.833 -5.316 1.00 50.03 H new ATOM 0 HA HIS A 88 19.389 -9.383 -2.513 1.00 73.21 H new ATOM 0 HB2 HIS A 88 21.076 -7.644 -2.687 1.00 15.54 H new ATOM 0 HB3 HIS A 88 21.228 -8.765 -4.026 1.00 15.54 H new ATOM 0 HD2 HIS A 88 20.295 -5.044 -3.372 1.00 73.34 H new ATOM 0 HE1 HIS A 88 20.634 -5.555 -7.543 1.00 53.14 H new ATOM 0 HE2 HIS A 88 20.339 -3.820 -5.706 1.00 64.31 H new ATOM 676 N ALA A 89 17.466 -6.930 -3.443 1.00 42.01 N ATOM 677 CA ALA A 89 16.524 -5.924 -2.972 1.00 51.13 C ATOM 678 C ALA A 89 15.251 -5.942 -3.812 1.00 12.10 C ATOM 679 O ALA A 89 15.014 -5.041 -4.616 1.00 0.12 O ATOM 680 CB ALA A 89 17.167 -4.544 -3.005 1.00 30.24 C ATOM 0 H ALA A 89 17.416 -7.115 -4.445 1.00 42.01 H new ATOM 0 HA ALA A 89 16.254 -6.158 -1.942 1.00 51.13 H new ATOM 0 HB1 ALA A 89 16.452 -3.801 -2.651 1.00 30.24 H new ATOM 0 HB2 ALA A 89 18.047 -4.537 -2.362 1.00 30.24 H new ATOM 0 HB3 ALA A 89 17.463 -4.305 -4.026 1.00 30.24 H new ATOM 686 N PRO A 90 14.424 -6.985 -3.654 1.00 23.53 N ATOM 687 CA PRO A 90 13.203 -7.150 -4.444 1.00 44.01 C ATOM 688 C PRO A 90 12.166 -6.088 -4.120 1.00 44.55 C ATOM 689 O PRO A 90 12.034 -5.663 -2.973 1.00 3.51 O ATOM 690 CB PRO A 90 12.695 -8.539 -4.048 1.00 43.44 C ATOM 691 CG PRO A 90 13.291 -8.798 -2.708 1.00 0.41 C ATOM 692 CD PRO A 90 14.611 -8.083 -2.690 1.00 52.32 C ATOM 0 HA PRO A 90 13.393 -7.049 -5.513 1.00 44.01 H new ATOM 0 HB2 PRO A 90 11.606 -8.565 -4.008 1.00 43.44 H new ATOM 0 HB3 PRO A 90 13.005 -9.294 -4.771 1.00 43.44 H new ATOM 0 HG2 PRO A 90 12.639 -8.432 -1.915 1.00 0.41 H new ATOM 0 HG3 PRO A 90 13.425 -9.867 -2.542 1.00 0.41 H new ATOM 0 HD2 PRO A 90 14.849 -7.707 -1.695 1.00 52.32 H new ATOM 0 HD3 PRO A 90 15.428 -8.742 -2.986 1.00 52.32 H new ATOM 700 N LEU A 91 11.434 -5.654 -5.133 1.00 65.44 N ATOM 701 CA LEU A 91 10.409 -4.648 -4.940 1.00 42.32 C ATOM 702 C LEU A 91 9.023 -5.270 -5.029 1.00 41.10 C ATOM 703 O LEU A 91 8.740 -6.082 -5.911 1.00 75.22 O ATOM 704 CB LEU A 91 10.548 -3.532 -5.971 1.00 73.14 C ATOM 705 CG LEU A 91 9.606 -2.344 -5.769 1.00 64.45 C ATOM 706 CD1 LEU A 91 10.033 -1.525 -4.563 1.00 23.22 C ATOM 707 CD2 LEU A 91 9.564 -1.480 -7.015 1.00 14.42 C ATOM 0 H LEU A 91 11.532 -5.983 -6.094 1.00 65.44 H new ATOM 0 HA LEU A 91 10.538 -4.222 -3.945 1.00 42.32 H new ATOM 0 HB2 LEU A 91 11.575 -3.169 -5.954 1.00 73.14 H new ATOM 0 HB3 LEU A 91 10.374 -3.950 -6.962 1.00 73.14 H new ATOM 0 HG LEU A 91 8.602 -2.727 -5.585 1.00 64.45 H new ATOM 0 HD11 LEU A 91 9.352 -0.684 -4.435 1.00 23.22 H new ATOM 0 HD12 LEU A 91 10.009 -2.151 -3.671 1.00 23.22 H new ATOM 0 HD13 LEU A 91 11.045 -1.151 -4.717 1.00 23.22 H new ATOM 0 HD21 LEU A 91 8.889 -0.640 -6.853 1.00 14.42 H new ATOM 0 HD22 LEU A 91 10.564 -1.105 -7.232 1.00 14.42 H new ATOM 0 HD23 LEU A 91 9.209 -2.073 -7.857 1.00 14.42 H new ATOM 719 N PHE A 92 8.172 -4.888 -4.101 1.00 11.14 N ATOM 720 CA PHE A 92 6.811 -5.382 -4.036 1.00 20.13 C ATOM 721 C PHE A 92 5.851 -4.238 -4.313 1.00 42.41 C ATOM 722 O PHE A 92 6.095 -3.109 -3.894 1.00 52.44 O ATOM 723 CB PHE A 92 6.536 -5.998 -2.655 1.00 34.40 C ATOM 724 CG PHE A 92 7.325 -7.247 -2.380 1.00 15.44 C ATOM 725 CD1 PHE A 92 8.705 -7.207 -2.287 1.00 72.03 C ATOM 726 CD2 PHE A 92 6.681 -8.460 -2.205 1.00 0.23 C ATOM 727 CE1 PHE A 92 9.430 -8.352 -2.028 1.00 72.42 C ATOM 728 CE2 PHE A 92 7.403 -9.610 -1.946 1.00 73.42 C ATOM 729 CZ PHE A 92 8.779 -9.555 -1.858 1.00 1.34 C ATOM 0 H PHE A 92 8.405 -4.222 -3.365 1.00 11.14 H new ATOM 0 HA PHE A 92 6.668 -6.158 -4.788 1.00 20.13 H new ATOM 0 HB2 PHE A 92 6.763 -5.259 -1.886 1.00 34.40 H new ATOM 0 HB3 PHE A 92 5.473 -6.226 -2.574 1.00 34.40 H new ATOM 0 HD1 PHE A 92 9.221 -6.268 -2.419 1.00 72.03 H new ATOM 0 HD2 PHE A 92 5.604 -8.508 -2.271 1.00 0.23 H new ATOM 0 HE1 PHE A 92 10.507 -8.306 -1.959 1.00 72.42 H new ATOM 0 HE2 PHE A 92 6.890 -10.551 -1.813 1.00 73.42 H new ATOM 0 HZ PHE A 92 9.345 -10.453 -1.656 1.00 1.34 H new ATOM 739 N THR A 93 4.777 -4.520 -5.027 1.00 61.51 N ATOM 740 CA THR A 93 3.816 -3.499 -5.381 1.00 63.12 C ATOM 741 C THR A 93 2.443 -3.864 -4.839 1.00 51.53 C ATOM 742 O THR A 93 1.752 -4.729 -5.387 1.00 34.33 O ATOM 743 CB THR A 93 3.750 -3.323 -6.906 1.00 74.31 C ATOM 744 OG1 THR A 93 5.082 -3.232 -7.436 1.00 62.33 O ATOM 745 CG2 THR A 93 2.969 -2.075 -7.283 1.00 15.21 C ATOM 0 H THR A 93 4.550 -5.452 -5.373 1.00 61.51 H new ATOM 0 HA THR A 93 4.135 -2.556 -4.937 1.00 63.12 H new ATOM 0 HB THR A 93 3.238 -4.188 -7.328 1.00 74.31 H new ATOM 0 HG1 THR A 93 5.040 -3.121 -8.409 1.00 62.33 H new ATOM 0 HG21 THR A 93 2.940 -1.978 -8.368 1.00 15.21 H new ATOM 0 HG22 THR A 93 1.952 -2.152 -6.898 1.00 15.21 H new ATOM 0 HG23 THR A 93 3.454 -1.199 -6.853 1.00 15.21 H new ATOM 753 N ILE A 94 2.077 -3.225 -3.745 1.00 61.45 N ATOM 754 CA ILE A 94 0.799 -3.466 -3.104 1.00 54.31 C ATOM 755 C ILE A 94 -0.192 -2.391 -3.512 1.00 32.35 C ATOM 756 O ILE A 94 0.093 -1.196 -3.420 1.00 63.33 O ATOM 757 CB ILE A 94 0.937 -3.484 -1.563 1.00 4.23 C ATOM 758 CG1 ILE A 94 1.754 -4.701 -1.117 1.00 75.05 C ATOM 759 CG2 ILE A 94 -0.429 -3.470 -0.877 1.00 23.03 C ATOM 760 CD1 ILE A 94 0.961 -5.988 -1.041 1.00 52.21 C ATOM 0 H ILE A 94 2.655 -2.527 -3.277 1.00 61.45 H new ATOM 0 HA ILE A 94 0.439 -4.443 -3.427 1.00 54.31 H new ATOM 0 HB ILE A 94 1.464 -2.578 -1.263 1.00 4.23 H new ATOM 0 HG12 ILE A 94 2.585 -4.840 -1.809 1.00 75.05 H new ATOM 0 HG13 ILE A 94 2.186 -4.495 -0.138 1.00 75.05 H new ATOM 0 HG21 ILE A 94 -0.293 -3.483 0.204 1.00 23.03 H new ATOM 0 HG22 ILE A 94 -0.971 -2.569 -1.164 1.00 23.03 H new ATOM 0 HG23 ILE A 94 -0.998 -4.348 -1.182 1.00 23.03 H new ATOM 0 HD11 ILE A 94 1.614 -6.799 -0.718 1.00 52.21 H new ATOM 0 HD12 ILE A 94 0.146 -5.872 -0.327 1.00 52.21 H new ATOM 0 HD13 ILE A 94 0.551 -6.222 -2.024 1.00 52.21 H new ATOM 772 N SER A 95 -1.339 -2.824 -3.985 1.00 1.41 N ATOM 773 CA SER A 95 -2.396 -1.917 -4.360 1.00 61.33 C ATOM 774 C SER A 95 -3.514 -1.964 -3.335 1.00 53.33 C ATOM 775 O SER A 95 -3.950 -3.041 -2.918 1.00 10.13 O ATOM 776 CB SER A 95 -2.927 -2.274 -5.747 1.00 32.55 C ATOM 777 OG SER A 95 -3.078 -3.674 -5.899 1.00 63.52 O ATOM 0 H SER A 95 -1.563 -3.810 -4.119 1.00 1.41 H new ATOM 0 HA SER A 95 -1.997 -0.903 -4.391 1.00 61.33 H new ATOM 0 HB2 SER A 95 -3.887 -1.784 -5.908 1.00 32.55 H new ATOM 0 HB3 SER A 95 -2.244 -1.896 -6.508 1.00 32.55 H new ATOM 0 HG SER A 95 -3.566 -3.862 -6.728 1.00 63.52 H new ATOM 783 N VAL A 96 -3.952 -0.797 -2.903 1.00 61.03 N ATOM 784 CA VAL A 96 -5.075 -0.708 -2.001 1.00 44.20 C ATOM 785 C VAL A 96 -6.117 0.246 -2.560 1.00 14.45 C ATOM 786 O VAL A 96 -5.827 1.404 -2.865 1.00 3.22 O ATOM 787 CB VAL A 96 -4.655 -0.275 -0.580 1.00 25.34 C ATOM 788 CG1 VAL A 96 -3.941 1.071 -0.593 1.00 41.14 C ATOM 789 CG2 VAL A 96 -5.869 -0.245 0.338 1.00 22.11 C ATOM 0 H VAL A 96 -3.544 0.101 -3.164 1.00 61.03 H new ATOM 0 HA VAL A 96 -5.505 -1.706 -1.916 1.00 44.20 H new ATOM 0 HB VAL A 96 -3.947 -1.009 -0.196 1.00 25.34 H new ATOM 0 HG11 VAL A 96 -3.660 1.344 0.424 1.00 41.14 H new ATOM 0 HG12 VAL A 96 -3.045 1.002 -1.211 1.00 41.14 H new ATOM 0 HG13 VAL A 96 -4.606 1.832 -1.002 1.00 41.14 H new ATOM 0 HG21 VAL A 96 -5.562 0.062 1.338 1.00 22.11 H new ATOM 0 HG22 VAL A 96 -6.601 0.463 -0.050 1.00 22.11 H new ATOM 0 HG23 VAL A 96 -6.315 -1.239 0.384 1.00 22.11 H new ATOM 799 N GLU A 97 -7.323 -0.251 -2.721 1.00 41.51 N ATOM 800 CA GLU A 97 -8.387 0.547 -3.278 1.00 71.02 C ATOM 801 C GLU A 97 -9.221 1.143 -2.157 1.00 64.21 C ATOM 802 O GLU A 97 -9.924 0.431 -1.441 1.00 14.43 O ATOM 803 CB GLU A 97 -9.241 -0.303 -4.201 1.00 21.33 C ATOM 804 CG GLU A 97 -10.007 0.508 -5.230 1.00 52.23 C ATOM 805 CD GLU A 97 -10.497 -0.338 -6.383 1.00 22.13 C ATOM 806 OE1 GLU A 97 -11.501 -1.064 -6.213 1.00 61.32 O ATOM 807 OE2 GLU A 97 -9.876 -0.288 -7.467 1.00 22.22 O ATOM 0 H GLU A 97 -7.589 -1.204 -2.474 1.00 41.51 H new ATOM 0 HA GLU A 97 -7.964 1.364 -3.863 1.00 71.02 H new ATOM 0 HB2 GLU A 97 -8.602 -1.020 -4.717 1.00 21.33 H new ATOM 0 HB3 GLU A 97 -9.948 -0.878 -3.603 1.00 21.33 H new ATOM 0 HG2 GLU A 97 -10.858 0.989 -4.749 1.00 52.23 H new ATOM 0 HG3 GLU A 97 -9.366 1.302 -5.613 1.00 52.23 H new ATOM 814 N VAL A 98 -9.117 2.446 -1.999 1.00 54.21 N ATOM 815 CA VAL A 98 -9.777 3.147 -0.912 1.00 22.41 C ATOM 816 C VAL A 98 -10.732 4.198 -1.462 1.00 63.04 C ATOM 817 O VAL A 98 -10.338 5.051 -2.257 1.00 15.31 O ATOM 818 CB VAL A 98 -8.757 3.817 0.032 1.00 14.42 C ATOM 819 CG1 VAL A 98 -9.455 4.438 1.227 1.00 50.22 C ATOM 820 CG2 VAL A 98 -7.705 2.821 0.491 1.00 73.33 C ATOM 0 H VAL A 98 -8.575 3.050 -2.617 1.00 54.21 H new ATOM 0 HA VAL A 98 -10.339 2.409 -0.339 1.00 22.41 H new ATOM 0 HB VAL A 98 -8.257 4.610 -0.525 1.00 14.42 H new ATOM 0 HG11 VAL A 98 -8.716 4.904 1.878 1.00 50.22 H new ATOM 0 HG12 VAL A 98 -10.163 5.192 0.883 1.00 50.22 H new ATOM 0 HG13 VAL A 98 -9.989 3.664 1.779 1.00 50.22 H new ATOM 0 HG21 VAL A 98 -6.998 3.318 1.155 1.00 73.33 H new ATOM 0 HG22 VAL A 98 -8.188 2.001 1.023 1.00 73.33 H new ATOM 0 HG23 VAL A 98 -7.173 2.428 -0.376 1.00 73.33 H new ATOM 830 N ASP A 99 -11.988 4.105 -1.039 1.00 55.51 N ATOM 831 CA ASP A 99 -13.071 4.974 -1.514 1.00 71.21 C ATOM 832 C ASP A 99 -13.294 4.812 -3.025 1.00 1.20 C ATOM 833 O ASP A 99 -14.075 5.538 -3.635 1.00 1.22 O ATOM 834 CB ASP A 99 -12.781 6.439 -1.161 1.00 64.02 C ATOM 835 CG ASP A 99 -14.002 7.332 -1.283 1.00 22.34 C ATOM 836 OD1 ASP A 99 -14.902 7.236 -0.419 1.00 4.14 O ATOM 837 OD2 ASP A 99 -14.062 8.149 -2.224 1.00 55.02 O ATOM 0 H ASP A 99 -12.291 3.418 -0.349 1.00 55.51 H new ATOM 0 HA ASP A 99 -13.989 4.672 -1.009 1.00 71.21 H new ATOM 0 HB2 ASP A 99 -12.399 6.492 -0.141 1.00 64.02 H new ATOM 0 HB3 ASP A 99 -11.995 6.816 -1.816 1.00 64.02 H new ATOM 842 N GLY A 100 -12.638 3.823 -3.617 1.00 23.34 N ATOM 843 CA GLY A 100 -12.730 3.620 -5.052 1.00 2.11 C ATOM 844 C GLY A 100 -11.466 4.059 -5.764 1.00 40.21 C ATOM 845 O GLY A 100 -11.256 3.748 -6.936 1.00 32.13 O ATOM 0 H GLY A 100 -12.042 3.155 -3.129 1.00 23.34 H new ATOM 0 HA2 GLY A 100 -12.917 2.566 -5.259 1.00 2.11 H new ATOM 0 HA3 GLY A 100 -13.581 4.177 -5.444 1.00 2.11 H new ATOM 849 N GLN A 101 -10.626 4.792 -5.047 1.00 13.33 N ATOM 850 CA GLN A 101 -9.345 5.233 -5.575 1.00 2.22 C ATOM 851 C GLN A 101 -8.317 4.139 -5.338 1.00 34.12 C ATOM 852 O GLN A 101 -8.199 3.631 -4.226 1.00 65.33 O ATOM 853 CB GLN A 101 -8.891 6.511 -4.868 1.00 55.52 C ATOM 854 CG GLN A 101 -7.932 7.369 -5.677 1.00 45.22 C ATOM 855 CD GLN A 101 -8.593 7.981 -6.894 1.00 53.13 C ATOM 856 OE1 GLN A 101 -9.177 9.060 -6.820 1.00 3.25 O ATOM 857 NE2 GLN A 101 -8.492 7.308 -8.028 1.00 55.03 N ATOM 0 H GLN A 101 -10.812 5.095 -4.091 1.00 13.33 H new ATOM 0 HA GLN A 101 -9.445 5.437 -6.641 1.00 2.22 H new ATOM 0 HB2 GLN A 101 -9.770 7.106 -4.619 1.00 55.52 H new ATOM 0 HB3 GLN A 101 -8.412 6.241 -3.927 1.00 55.52 H new ATOM 0 HG2 GLN A 101 -7.536 8.163 -5.044 1.00 45.22 H new ATOM 0 HG3 GLN A 101 -7.084 6.762 -5.994 1.00 45.22 H new ATOM 0 HE21 GLN A 101 -7.999 6.415 -8.049 1.00 55.03 H new ATOM 0 HE22 GLN A 101 -8.907 7.682 -8.882 1.00 55.03 H new ATOM 866 N LYS A 102 -7.578 3.762 -6.362 1.00 61.44 N ATOM 867 CA LYS A 102 -6.593 2.706 -6.200 1.00 31.42 C ATOM 868 C LYS A 102 -5.226 3.308 -5.908 1.00 50.52 C ATOM 869 O LYS A 102 -4.583 3.883 -6.786 1.00 34.40 O ATOM 870 CB LYS A 102 -6.542 1.797 -7.433 1.00 61.14 C ATOM 871 CG LYS A 102 -5.839 0.470 -7.174 1.00 21.30 C ATOM 872 CD LYS A 102 -4.323 0.589 -7.264 1.00 61.23 C ATOM 873 CE LYS A 102 -3.843 0.729 -8.702 1.00 25.30 C ATOM 874 NZ LYS A 102 -4.022 -0.528 -9.478 1.00 41.53 N ATOM 0 H LYS A 102 -7.636 4.161 -7.299 1.00 61.44 H new ATOM 0 HA LYS A 102 -6.890 2.087 -5.353 1.00 31.42 H new ATOM 0 HB2 LYS A 102 -7.559 1.601 -7.774 1.00 61.14 H new ATOM 0 HB3 LYS A 102 -6.030 2.320 -8.241 1.00 61.14 H new ATOM 0 HG2 LYS A 102 -6.114 0.103 -6.185 1.00 21.30 H new ATOM 0 HG3 LYS A 102 -6.186 -0.269 -7.896 1.00 21.30 H new ATOM 0 HD2 LYS A 102 -3.993 1.453 -6.687 1.00 61.23 H new ATOM 0 HD3 LYS A 102 -3.864 -0.291 -6.813 1.00 61.23 H new ATOM 0 HE2 LYS A 102 -4.390 1.536 -9.189 1.00 25.30 H new ATOM 0 HE3 LYS A 102 -2.790 1.010 -8.706 1.00 25.30 H new ATOM 0 HZ1 LYS A 102 -3.714 -0.377 -10.460 1.00 41.53 H new ATOM 0 HZ2 LYS A 102 -3.453 -1.285 -9.049 1.00 41.53 H new ATOM 0 HZ3 LYS A 102 -5.025 -0.802 -9.469 1.00 41.53 H new ATOM 888 N TYR A 103 -4.802 3.178 -4.667 1.00 72.34 N ATOM 889 CA TYR A 103 -3.520 3.695 -4.236 1.00 20.43 C ATOM 890 C TYR A 103 -2.456 2.618 -4.363 1.00 51.13 C ATOM 891 O TYR A 103 -2.728 1.440 -4.133 1.00 60.53 O ATOM 892 CB TYR A 103 -3.618 4.186 -2.797 1.00 4.24 C ATOM 893 CG TYR A 103 -4.648 5.275 -2.619 1.00 22.23 C ATOM 894 CD1 TYR A 103 -4.312 6.602 -2.823 1.00 51.34 C ATOM 895 CD2 TYR A 103 -5.957 4.977 -2.257 1.00 70.23 C ATOM 896 CE1 TYR A 103 -5.244 7.602 -2.667 1.00 55.42 C ATOM 897 CE2 TYR A 103 -6.896 5.976 -2.102 1.00 5.23 C ATOM 898 CZ TYR A 103 -6.532 7.286 -2.306 1.00 65.23 C ATOM 899 OH TYR A 103 -7.461 8.284 -2.151 1.00 63.15 O ATOM 0 H TYR A 103 -5.334 2.713 -3.932 1.00 72.34 H new ATOM 0 HA TYR A 103 -3.239 4.534 -4.872 1.00 20.43 H new ATOM 0 HB2 TYR A 103 -3.868 3.347 -2.148 1.00 4.24 H new ATOM 0 HB3 TYR A 103 -2.644 4.558 -2.478 1.00 4.24 H new ATOM 0 HD1 TYR A 103 -3.302 6.857 -3.109 1.00 51.34 H new ATOM 0 HD2 TYR A 103 -6.243 3.948 -2.095 1.00 70.23 H new ATOM 0 HE1 TYR A 103 -4.964 8.633 -2.828 1.00 55.42 H new ATOM 0 HE2 TYR A 103 -7.910 5.731 -1.822 1.00 5.23 H new ATOM 0 HH TYR A 103 -8.322 7.892 -1.895 1.00 63.15 H new ATOM 909 N LEU A 104 -1.254 3.020 -4.734 1.00 71.44 N ATOM 910 CA LEU A 104 -0.187 2.070 -4.975 1.00 21.34 C ATOM 911 C LEU A 104 0.976 2.315 -4.027 1.00 63.23 C ATOM 912 O LEU A 104 1.353 3.462 -3.769 1.00 32.11 O ATOM 913 CB LEU A 104 0.286 2.165 -6.425 1.00 2.01 C ATOM 914 CG LEU A 104 0.956 0.907 -6.965 1.00 61.31 C ATOM 915 CD1 LEU A 104 -0.044 -0.235 -7.021 1.00 72.25 C ATOM 916 CD2 LEU A 104 1.550 1.169 -8.339 1.00 12.12 C ATOM 0 H LEU A 104 -0.994 3.996 -4.874 1.00 71.44 H new ATOM 0 HA LEU A 104 -0.573 1.067 -4.794 1.00 21.34 H new ATOM 0 HB2 LEU A 104 -0.570 2.403 -7.056 1.00 2.01 H new ATOM 0 HB3 LEU A 104 0.985 2.997 -6.510 1.00 2.01 H new ATOM 0 HG LEU A 104 1.766 0.625 -6.293 1.00 61.31 H new ATOM 0 HD11 LEU A 104 0.445 -1.129 -7.408 1.00 72.25 H new ATOM 0 HD12 LEU A 104 -0.424 -0.435 -6.019 1.00 72.25 H new ATOM 0 HD13 LEU A 104 -0.872 0.038 -7.676 1.00 72.25 H new ATOM 0 HD21 LEU A 104 2.024 0.260 -8.710 1.00 12.12 H new ATOM 0 HD22 LEU A 104 0.759 1.472 -9.026 1.00 12.12 H new ATOM 0 HD23 LEU A 104 2.293 1.963 -8.269 1.00 12.12 H new ATOM 928 N GLY A 105 1.526 1.236 -3.504 1.00 12.13 N ATOM 929 CA GLY A 105 2.661 1.334 -2.619 1.00 52.43 C ATOM 930 C GLY A 105 3.724 0.323 -2.970 1.00 10.15 C ATOM 931 O GLY A 105 3.415 -0.836 -3.250 1.00 3.44 O ATOM 0 H GLY A 105 1.203 0.284 -3.679 1.00 12.13 H new ATOM 0 HA2 GLY A 105 3.081 2.339 -2.673 1.00 52.43 H new ATOM 0 HA3 GLY A 105 2.336 1.180 -1.590 1.00 52.43 H new ATOM 935 N GLN A 106 4.973 0.753 -2.963 1.00 25.10 N ATOM 936 CA GLN A 106 6.069 -0.114 -3.360 1.00 3.32 C ATOM 937 C GLN A 106 7.115 -0.181 -2.258 1.00 70.22 C ATOM 938 O GLN A 106 7.496 0.842 -1.697 1.00 71.23 O ATOM 939 CB GLN A 106 6.696 0.379 -4.661 1.00 2.51 C ATOM 940 CG GLN A 106 5.681 0.557 -5.779 1.00 21.43 C ATOM 941 CD GLN A 106 6.328 0.618 -7.141 1.00 12.21 C ATOM 942 OE1 GLN A 106 6.713 1.686 -7.619 1.00 35.53 O ATOM 943 NE2 GLN A 106 6.435 -0.531 -7.785 1.00 32.14 N ATOM 0 H GLN A 106 5.254 1.694 -2.688 1.00 25.10 H new ATOM 0 HA GLN A 106 5.675 -1.117 -3.526 1.00 3.32 H new ATOM 0 HB2 GLN A 106 7.198 1.329 -4.479 1.00 2.51 H new ATOM 0 HB3 GLN A 106 7.460 -0.329 -4.981 1.00 2.51 H new ATOM 0 HG2 GLN A 106 4.970 -0.269 -5.755 1.00 21.43 H new ATOM 0 HG3 GLN A 106 5.114 1.472 -5.608 1.00 21.43 H new ATOM 0 HE21 GLN A 106 6.103 -1.392 -7.351 1.00 32.14 H new ATOM 0 HE22 GLN A 106 6.850 -0.557 -8.716 1.00 32.14 H new ATOM 952 N GLY A 107 7.556 -1.387 -1.941 1.00 13.45 N ATOM 953 CA GLY A 107 8.536 -1.569 -0.893 1.00 65.45 C ATOM 954 C GLY A 107 9.357 -2.819 -1.106 1.00 11.42 C ATOM 955 O GLY A 107 9.073 -3.594 -2.010 1.00 73.54 O ATOM 0 H GLY A 107 7.250 -2.248 -2.394 1.00 13.45 H new ATOM 0 HA2 GLY A 107 9.196 -0.702 -0.857 1.00 65.45 H new ATOM 0 HA3 GLY A 107 8.031 -1.625 0.071 1.00 65.45 H new ATOM 959 N ARG A 108 10.365 -3.026 -0.273 1.00 12.15 N ATOM 960 CA ARG A 108 11.259 -4.174 -0.423 1.00 31.24 C ATOM 961 C ARG A 108 10.649 -5.449 0.161 1.00 35.34 C ATOM 962 O ARG A 108 11.321 -6.476 0.268 1.00 14.21 O ATOM 963 CB ARG A 108 12.604 -3.890 0.249 1.00 75.35 C ATOM 964 CG ARG A 108 13.273 -2.619 -0.243 1.00 71.42 C ATOM 965 CD ARG A 108 13.525 -2.656 -1.739 1.00 4.01 C ATOM 966 NE ARG A 108 14.033 -1.378 -2.233 1.00 3.42 N ATOM 967 CZ ARG A 108 14.478 -1.178 -3.474 1.00 51.54 C ATOM 968 NH1 ARG A 108 14.531 -2.184 -4.342 1.00 30.22 N ATOM 969 NH2 ARG A 108 14.875 0.033 -3.849 1.00 52.53 N ATOM 0 H ARG A 108 10.588 -2.417 0.515 1.00 12.15 H new ATOM 0 HA ARG A 108 11.410 -4.332 -1.491 1.00 31.24 H new ATOM 0 HB2 ARG A 108 12.454 -3.818 1.326 1.00 75.35 H new ATOM 0 HB3 ARG A 108 13.273 -4.733 0.075 1.00 75.35 H new ATOM 0 HG2 ARG A 108 12.645 -1.761 -0.002 1.00 71.42 H new ATOM 0 HG3 ARG A 108 14.218 -2.480 0.281 1.00 71.42 H new ATOM 0 HD2 ARG A 108 14.241 -3.445 -1.968 1.00 4.01 H new ATOM 0 HD3 ARG A 108 12.599 -2.905 -2.258 1.00 4.01 H new ATOM 0 HE ARG A 108 14.048 -0.589 -1.587 1.00 3.42 H new ATOM 0 HH11 ARG A 108 14.230 -3.117 -4.060 1.00 30.22 H new ATOM 0 HH12 ARG A 108 14.873 -2.023 -5.289 1.00 30.22 H new ATOM 0 HH21 ARG A 108 14.839 0.809 -3.188 1.00 52.53 H new ATOM 0 HH22 ARG A 108 15.216 0.187 -4.798 1.00 52.53 H new ATOM 983 N SER A 109 9.378 -5.376 0.533 1.00 50.55 N ATOM 984 CA SER A 109 8.657 -6.508 1.103 1.00 63.23 C ATOM 985 C SER A 109 7.160 -6.236 1.017 1.00 73.33 C ATOM 986 O SER A 109 6.758 -5.096 0.764 1.00 71.01 O ATOM 987 CB SER A 109 9.053 -6.730 2.567 1.00 53.53 C ATOM 988 OG SER A 109 10.451 -6.934 2.709 1.00 73.11 O ATOM 0 H SER A 109 8.816 -4.529 0.448 1.00 50.55 H new ATOM 0 HA SER A 109 8.911 -7.406 0.540 1.00 63.23 H new ATOM 0 HB2 SER A 109 8.749 -5.868 3.161 1.00 53.53 H new ATOM 0 HB3 SER A 109 8.518 -7.593 2.962 1.00 53.53 H new ATOM 0 HG SER A 109 10.837 -7.170 1.840 1.00 73.11 H new ATOM 994 N LYS A 110 6.343 -7.267 1.221 1.00 4.25 N ATOM 995 CA LYS A 110 4.890 -7.102 1.228 1.00 43.20 C ATOM 996 C LYS A 110 4.481 -6.093 2.294 1.00 5.21 C ATOM 997 O LYS A 110 3.636 -5.231 2.060 1.00 41.23 O ATOM 998 CB LYS A 110 4.182 -8.429 1.503 1.00 42.42 C ATOM 999 CG LYS A 110 4.277 -9.433 0.376 1.00 53.12 C ATOM 1000 CD LYS A 110 3.484 -10.685 0.700 1.00 51.44 C ATOM 1001 CE LYS A 110 3.460 -11.648 -0.469 1.00 31.14 C ATOM 1002 NZ LYS A 110 2.628 -12.847 -0.183 1.00 14.10 N ATOM 0 H LYS A 110 6.660 -8.223 1.383 1.00 4.25 H new ATOM 0 HA LYS A 110 4.595 -6.743 0.242 1.00 43.20 H new ATOM 0 HB2 LYS A 110 4.605 -8.872 2.405 1.00 42.42 H new ATOM 0 HB3 LYS A 110 3.130 -8.230 1.708 1.00 42.42 H new ATOM 0 HG2 LYS A 110 3.902 -8.988 -0.546 1.00 53.12 H new ATOM 0 HG3 LYS A 110 5.321 -9.693 0.202 1.00 53.12 H new ATOM 0 HD2 LYS A 110 3.920 -11.178 1.569 1.00 51.44 H new ATOM 0 HD3 LYS A 110 2.463 -10.411 0.967 1.00 51.44 H new ATOM 0 HE2 LYS A 110 3.072 -11.139 -1.351 1.00 31.14 H new ATOM 0 HE3 LYS A 110 4.478 -11.960 -0.703 1.00 31.14 H new ATOM 0 HZ1 LYS A 110 2.638 -13.481 -1.007 1.00 14.10 H new ATOM 0 HZ2 LYS A 110 3.013 -13.348 0.643 1.00 14.10 H new ATOM 0 HZ3 LYS A 110 1.651 -12.552 0.016 1.00 14.10 H new ATOM 1016 N LYS A 111 5.112 -6.211 3.457 1.00 42.22 N ATOM 1017 CA LYS A 111 4.839 -5.343 4.589 1.00 74.25 C ATOM 1018 C LYS A 111 5.076 -3.887 4.220 1.00 2.11 C ATOM 1019 O LYS A 111 4.198 -3.038 4.384 1.00 60.11 O ATOM 1020 CB LYS A 111 5.749 -5.721 5.758 1.00 30.21 C ATOM 1021 CG LYS A 111 5.624 -4.778 6.935 1.00 61.43 C ATOM 1022 CD LYS A 111 6.912 -4.711 7.729 1.00 72.22 C ATOM 1023 CE LYS A 111 6.832 -3.636 8.794 1.00 22.01 C ATOM 1024 NZ LYS A 111 8.134 -3.435 9.483 1.00 10.45 N ATOM 0 H LYS A 111 5.828 -6.914 3.638 1.00 42.22 H new ATOM 0 HA LYS A 111 3.795 -5.468 4.875 1.00 74.25 H new ATOM 0 HB2 LYS A 111 5.511 -6.733 6.084 1.00 30.21 H new ATOM 0 HB3 LYS A 111 6.784 -5.732 5.417 1.00 30.21 H new ATOM 0 HG2 LYS A 111 5.362 -3.782 6.579 1.00 61.43 H new ATOM 0 HG3 LYS A 111 4.812 -5.108 7.583 1.00 61.43 H new ATOM 0 HD2 LYS A 111 7.108 -5.677 8.195 1.00 72.22 H new ATOM 0 HD3 LYS A 111 7.747 -4.505 7.059 1.00 72.22 H new ATOM 0 HE2 LYS A 111 6.514 -2.698 8.339 1.00 22.01 H new ATOM 0 HE3 LYS A 111 6.072 -3.908 9.527 1.00 22.01 H new ATOM 0 HZ1 LYS A 111 8.034 -2.691 10.203 1.00 10.45 H new ATOM 0 HZ2 LYS A 111 8.426 -4.323 9.940 1.00 10.45 H new ATOM 0 HZ3 LYS A 111 8.854 -3.150 8.789 1.00 10.45 H new ATOM 1038 N VAL A 112 6.272 -3.614 3.710 1.00 10.54 N ATOM 1039 CA VAL A 112 6.661 -2.263 3.344 1.00 70.11 C ATOM 1040 C VAL A 112 5.712 -1.708 2.294 1.00 64.34 C ATOM 1041 O VAL A 112 5.137 -0.641 2.475 1.00 42.12 O ATOM 1042 CB VAL A 112 8.105 -2.207 2.799 1.00 35.51 C ATOM 1043 CG1 VAL A 112 8.549 -0.765 2.600 1.00 35.53 C ATOM 1044 CG2 VAL A 112 9.063 -2.942 3.724 1.00 65.34 C ATOM 0 H VAL A 112 6.991 -4.318 3.541 1.00 10.54 H new ATOM 0 HA VAL A 112 6.612 -1.658 4.250 1.00 70.11 H new ATOM 0 HB VAL A 112 8.121 -2.706 1.830 1.00 35.51 H new ATOM 0 HG11 VAL A 112 9.569 -0.748 2.216 1.00 35.53 H new ATOM 0 HG12 VAL A 112 7.885 -0.275 1.888 1.00 35.53 H new ATOM 0 HG13 VAL A 112 8.512 -0.238 3.553 1.00 35.53 H new ATOM 0 HG21 VAL A 112 10.073 -2.888 3.319 1.00 65.34 H new ATOM 0 HG22 VAL A 112 9.043 -2.479 4.711 1.00 65.34 H new ATOM 0 HG23 VAL A 112 8.760 -3.986 3.807 1.00 65.34 H new ATOM 1054 N ALA A 113 5.526 -2.464 1.219 1.00 2.13 N ATOM 1055 CA ALA A 113 4.678 -2.039 0.113 1.00 44.33 C ATOM 1056 C ALA A 113 3.254 -1.757 0.580 1.00 63.43 C ATOM 1057 O ALA A 113 2.612 -0.820 0.110 1.00 34.25 O ATOM 1058 CB ALA A 113 4.683 -3.094 -0.975 1.00 11.12 C ATOM 0 H ALA A 113 5.954 -3.381 1.090 1.00 2.13 H new ATOM 0 HA ALA A 113 5.081 -1.110 -0.289 1.00 44.33 H new ATOM 0 HB1 ALA A 113 4.047 -2.770 -1.799 1.00 11.12 H new ATOM 0 HB2 ALA A 113 5.701 -3.238 -1.337 1.00 11.12 H new ATOM 0 HB3 ALA A 113 4.305 -4.034 -0.572 1.00 11.12 H new ATOM 1064 N ARG A 114 2.776 -2.567 1.515 1.00 11.43 N ATOM 1065 CA ARG A 114 1.440 -2.405 2.070 1.00 64.34 C ATOM 1066 C ARG A 114 1.337 -1.096 2.855 1.00 71.12 C ATOM 1067 O ARG A 114 0.378 -0.338 2.701 1.00 62.25 O ATOM 1068 CB ARG A 114 1.107 -3.597 2.970 1.00 64.34 C ATOM 1069 CG ARG A 114 -0.305 -3.576 3.519 1.00 15.10 C ATOM 1070 CD ARG A 114 -0.581 -4.800 4.372 1.00 24.44 C ATOM 1071 NE ARG A 114 -0.756 -6.007 3.558 1.00 34.20 N ATOM 1072 CZ ARG A 114 -0.748 -7.253 4.048 1.00 71.24 C ATOM 1073 NH1 ARG A 114 -0.562 -7.462 5.346 1.00 32.12 N ATOM 1074 NH2 ARG A 114 -0.932 -8.293 3.238 1.00 3.31 N ATOM 0 H ARG A 114 3.299 -3.349 1.908 1.00 11.43 H new ATOM 0 HA ARG A 114 0.721 -2.366 1.252 1.00 64.34 H new ATOM 0 HB2 ARG A 114 1.253 -4.518 2.406 1.00 64.34 H new ATOM 0 HB3 ARG A 114 1.810 -3.619 3.803 1.00 64.34 H new ATOM 0 HG2 ARG A 114 -0.453 -2.674 4.113 1.00 15.10 H new ATOM 0 HG3 ARG A 114 -1.018 -3.536 2.695 1.00 15.10 H new ATOM 0 HD2 ARG A 114 0.243 -4.949 5.070 1.00 24.44 H new ATOM 0 HD3 ARG A 114 -1.477 -4.632 4.969 1.00 24.44 H new ATOM 0 HE ARG A 114 -0.893 -5.890 2.554 1.00 34.20 H new ATOM 0 HH11 ARG A 114 -0.424 -6.671 5.975 1.00 32.12 H new ATOM 0 HH12 ARG A 114 -0.557 -8.413 5.714 1.00 32.12 H new ATOM 0 HH21 ARG A 114 -1.080 -8.142 2.240 1.00 3.31 H new ATOM 0 HH22 ARG A 114 -0.925 -9.241 3.615 1.00 3.31 H new ATOM 1088 N ILE A 115 2.334 -0.839 3.692 1.00 13.52 N ATOM 1089 CA ILE A 115 2.411 0.404 4.449 1.00 42.23 C ATOM 1090 C ILE A 115 2.555 1.608 3.514 1.00 41.25 C ATOM 1091 O ILE A 115 1.868 2.613 3.678 1.00 30.23 O ATOM 1092 CB ILE A 115 3.575 0.354 5.462 1.00 75.35 C ATOM 1093 CG1 ILE A 115 3.197 -0.596 6.604 1.00 45.12 C ATOM 1094 CG2 ILE A 115 3.907 1.743 5.994 1.00 11.22 C ATOM 1095 CD1 ILE A 115 4.309 -0.851 7.592 1.00 73.13 C ATOM 0 H ILE A 115 3.107 -1.481 3.865 1.00 13.52 H new ATOM 0 HA ILE A 115 1.480 0.520 5.004 1.00 42.23 H new ATOM 0 HB ILE A 115 4.470 -0.016 4.961 1.00 75.35 H new ATOM 0 HG12 ILE A 115 2.341 -0.182 7.137 1.00 45.12 H new ATOM 0 HG13 ILE A 115 2.879 -1.548 6.179 1.00 45.12 H new ATOM 0 HG21 ILE A 115 4.730 1.673 6.705 1.00 11.22 H new ATOM 0 HG22 ILE A 115 4.196 2.390 5.166 1.00 11.22 H new ATOM 0 HG23 ILE A 115 3.032 2.160 6.492 1.00 11.22 H new ATOM 0 HD11 ILE A 115 3.958 -1.533 8.367 1.00 73.13 H new ATOM 0 HD12 ILE A 115 5.160 -1.296 7.076 1.00 73.13 H new ATOM 0 HD13 ILE A 115 4.613 0.091 8.048 1.00 73.13 H new ATOM 1107 N GLU A 116 3.426 1.500 2.523 1.00 43.12 N ATOM 1108 CA GLU A 116 3.607 2.570 1.554 1.00 52.13 C ATOM 1109 C GLU A 116 2.315 2.831 0.787 1.00 61.42 C ATOM 1110 O GLU A 116 1.969 3.979 0.514 1.00 55.42 O ATOM 1111 CB GLU A 116 4.737 2.209 0.605 1.00 33.05 C ATOM 1112 CG GLU A 116 6.035 1.922 1.334 1.00 5.23 C ATOM 1113 CD GLU A 116 6.636 3.152 1.985 1.00 30.11 C ATOM 1114 OE1 GLU A 116 6.958 4.122 1.263 1.00 21.11 O ATOM 1115 OE2 GLU A 116 6.789 3.159 3.224 1.00 33.42 O ATOM 0 H GLU A 116 4.018 0.684 2.368 1.00 43.12 H new ATOM 0 HA GLU A 116 3.868 3.487 2.082 1.00 52.13 H new ATOM 0 HB2 GLU A 116 4.451 1.335 0.020 1.00 33.05 H new ATOM 0 HB3 GLU A 116 4.892 3.027 -0.099 1.00 33.05 H new ATOM 0 HG2 GLU A 116 5.856 1.165 2.097 1.00 5.23 H new ATOM 0 HG3 GLU A 116 6.754 1.502 0.631 1.00 5.23 H new ATOM 1122 N ALA A 117 1.595 1.758 0.462 1.00 72.11 N ATOM 1123 CA ALA A 117 0.308 1.874 -0.213 1.00 22.14 C ATOM 1124 C ALA A 117 -0.679 2.648 0.647 1.00 44.01 C ATOM 1125 O ALA A 117 -1.344 3.574 0.175 1.00 55.40 O ATOM 1126 CB ALA A 117 -0.255 0.502 -0.547 1.00 15.23 C ATOM 0 H ALA A 117 1.883 0.799 0.656 1.00 72.11 H new ATOM 0 HA ALA A 117 0.465 2.419 -1.144 1.00 22.14 H new ATOM 0 HB1 ALA A 117 -1.215 0.615 -1.050 1.00 15.23 H new ATOM 0 HB2 ALA A 117 0.438 -0.026 -1.202 1.00 15.23 H new ATOM 0 HB3 ALA A 117 -0.392 -0.069 0.372 1.00 15.23 H new ATOM 1132 N ALA A 118 -0.759 2.271 1.920 1.00 40.23 N ATOM 1133 CA ALA A 118 -1.626 2.955 2.867 1.00 11.32 C ATOM 1134 C ALA A 118 -1.181 4.399 3.053 1.00 33.05 C ATOM 1135 O ALA A 118 -2.004 5.301 3.211 1.00 60.21 O ATOM 1136 CB ALA A 118 -1.631 2.227 4.200 1.00 22.11 C ATOM 0 H ALA A 118 -0.232 1.494 2.318 1.00 40.23 H new ATOM 0 HA ALA A 118 -2.640 2.956 2.467 1.00 11.32 H new ATOM 0 HB1 ALA A 118 -2.284 2.751 4.898 1.00 22.11 H new ATOM 0 HB2 ALA A 118 -1.994 1.209 4.057 1.00 22.11 H new ATOM 0 HB3 ALA A 118 -0.618 2.198 4.603 1.00 22.11 H new ATOM 1142 N ALA A 119 0.129 4.609 3.021 1.00 34.50 N ATOM 1143 CA ALA A 119 0.696 5.943 3.142 1.00 25.24 C ATOM 1144 C ALA A 119 0.284 6.809 1.960 1.00 62.23 C ATOM 1145 O ALA A 119 0.070 8.013 2.107 1.00 23.31 O ATOM 1146 CB ALA A 119 2.210 5.874 3.240 1.00 2.01 C ATOM 0 H ALA A 119 0.821 3.867 2.912 1.00 34.50 H new ATOM 0 HA ALA A 119 0.310 6.395 4.055 1.00 25.24 H new ATOM 0 HB1 ALA A 119 2.615 6.882 3.330 1.00 2.01 H new ATOM 0 HB2 ALA A 119 2.492 5.290 4.116 1.00 2.01 H new ATOM 0 HB3 ALA A 119 2.611 5.400 2.344 1.00 2.01 H new ATOM 1152 N THR A 120 0.192 6.200 0.785 1.00 2.45 N ATOM 1153 CA THR A 120 -0.268 6.904 -0.402 1.00 72.42 C ATOM 1154 C THR A 120 -1.714 7.355 -0.222 1.00 63.12 C ATOM 1155 O THR A 120 -2.082 8.477 -0.582 1.00 21.44 O ATOM 1156 CB THR A 120 -0.147 6.022 -1.661 1.00 62.03 C ATOM 1157 OG1 THR A 120 1.201 5.556 -1.794 1.00 32.43 O ATOM 1158 CG2 THR A 120 -0.544 6.796 -2.912 1.00 13.45 C ATOM 0 H THR A 120 0.430 5.220 0.630 1.00 2.45 H new ATOM 0 HA THR A 120 0.368 7.779 -0.537 1.00 72.42 H new ATOM 0 HB THR A 120 -0.823 5.174 -1.552 1.00 62.03 H new ATOM 0 HG1 THR A 120 1.239 4.855 -2.478 1.00 32.43 H new ATOM 0 HG21 THR A 120 -0.449 6.150 -3.785 1.00 13.45 H new ATOM 0 HG22 THR A 120 -1.577 7.132 -2.820 1.00 13.45 H new ATOM 0 HG23 THR A 120 0.110 7.660 -3.028 1.00 13.45 H new ATOM 1166 N ALA A 121 -2.526 6.483 0.357 1.00 62.24 N ATOM 1167 CA ALA A 121 -3.916 6.805 0.634 1.00 61.13 C ATOM 1168 C ALA A 121 -4.008 7.933 1.649 1.00 32.42 C ATOM 1169 O ALA A 121 -4.725 8.908 1.433 1.00 54.34 O ATOM 1170 CB ALA A 121 -4.663 5.579 1.129 1.00 41.34 C ATOM 0 H ALA A 121 -2.245 5.546 0.644 1.00 62.24 H new ATOM 0 HA ALA A 121 -4.383 7.136 -0.294 1.00 61.13 H new ATOM 0 HB1 ALA A 121 -5.701 5.842 1.330 1.00 41.34 H new ATOM 0 HB2 ALA A 121 -4.627 4.799 0.368 1.00 41.34 H new ATOM 0 HB3 ALA A 121 -4.197 5.214 2.044 1.00 41.34 H new ATOM 1176 N LEU A 122 -3.260 7.807 2.744 1.00 1.23 N ATOM 1177 CA LEU A 122 -3.247 8.830 3.784 1.00 63.15 C ATOM 1178 C LEU A 122 -2.882 10.187 3.203 1.00 34.03 C ATOM 1179 O LEU A 122 -3.610 11.160 3.375 1.00 53.22 O ATOM 1180 CB LEU A 122 -2.253 8.483 4.898 1.00 41.25 C ATOM 1181 CG LEU A 122 -2.508 7.175 5.649 1.00 1.31 C ATOM 1182 CD1 LEU A 122 -1.558 7.061 6.825 1.00 44.42 C ATOM 1183 CD2 LEU A 122 -3.953 7.086 6.118 1.00 44.14 C ATOM 0 H LEU A 122 -2.656 7.007 2.932 1.00 1.23 H new ATOM 0 HA LEU A 122 -4.252 8.870 4.205 1.00 63.15 H new ATOM 0 HB2 LEU A 122 -1.254 8.439 4.464 1.00 41.25 H new ATOM 0 HB3 LEU A 122 -2.251 9.298 5.621 1.00 41.25 H new ATOM 0 HG LEU A 122 -2.328 6.344 4.966 1.00 1.31 H new ATOM 0 HD11 LEU A 122 -1.745 6.127 7.355 1.00 44.42 H new ATOM 0 HD12 LEU A 122 -0.529 7.073 6.464 1.00 44.42 H new ATOM 0 HD13 LEU A 122 -1.715 7.900 7.502 1.00 44.42 H new ATOM 0 HD21 LEU A 122 -4.106 6.146 6.649 1.00 44.14 H new ATOM 0 HD22 LEU A 122 -4.171 7.920 6.786 1.00 44.14 H new ATOM 0 HD23 LEU A 122 -4.619 7.128 5.256 1.00 44.14 H new ATOM 1195 N ARG A 123 -1.765 10.231 2.484 1.00 12.02 N ATOM 1196 CA ARG A 123 -1.236 11.487 1.952 1.00 72.41 C ATOM 1197 C ARG A 123 -2.187 12.094 0.913 1.00 44.23 C ATOM 1198 O ARG A 123 -2.050 13.253 0.527 1.00 52.44 O ATOM 1199 CB ARG A 123 0.164 11.266 1.352 1.00 13.04 C ATOM 1200 CG ARG A 123 0.163 10.630 -0.031 1.00 21.33 C ATOM 1201 CD ARG A 123 1.570 10.254 -0.484 1.00 12.13 C ATOM 1202 NE ARG A 123 2.034 9.016 0.146 1.00 70.14 N ATOM 1203 CZ ARG A 123 3.183 8.399 -0.160 1.00 60.01 C ATOM 1204 NH1 ARG A 123 4.058 8.970 -0.977 1.00 23.22 N ATOM 1205 NH2 ARG A 123 3.468 7.218 0.378 1.00 74.42 N ATOM 0 H ARG A 123 -1.205 9.410 2.254 1.00 12.02 H new ATOM 0 HA ARG A 123 -1.152 12.196 2.775 1.00 72.41 H new ATOM 0 HB2 ARG A 123 0.678 12.226 1.297 1.00 13.04 H new ATOM 0 HB3 ARG A 123 0.740 10.635 2.028 1.00 13.04 H new ATOM 0 HG2 ARG A 123 -0.465 9.739 -0.021 1.00 21.33 H new ATOM 0 HG3 ARG A 123 -0.277 11.322 -0.749 1.00 21.33 H new ATOM 0 HD2 ARG A 123 1.583 10.137 -1.568 1.00 12.13 H new ATOM 0 HD3 ARG A 123 2.258 11.064 -0.242 1.00 12.13 H new ATOM 0 HE ARG A 123 1.444 8.596 0.864 1.00 70.14 H new ATOM 0 HH11 ARG A 123 3.859 9.886 -1.378 1.00 23.22 H new ATOM 0 HH12 ARG A 123 4.930 8.493 -1.204 1.00 23.22 H new ATOM 0 HH21 ARG A 123 2.812 6.780 1.025 1.00 74.42 H new ATOM 0 HH22 ARG A 123 4.343 6.749 0.144 1.00 74.42 H new ATOM 1219 N SER A 124 -3.147 11.301 0.458 1.00 54.40 N ATOM 1220 CA SER A 124 -4.171 11.773 -0.436 1.00 32.33 C ATOM 1221 C SER A 124 -5.320 12.432 0.330 1.00 35.35 C ATOM 1222 O SER A 124 -5.998 13.318 -0.192 1.00 50.13 O ATOM 1223 CB SER A 124 -4.679 10.592 -1.245 1.00 60.24 C ATOM 1224 OG SER A 124 -3.676 10.117 -2.130 1.00 21.24 O ATOM 0 H SER A 124 -3.230 10.314 0.704 1.00 54.40 H new ATOM 0 HA SER A 124 -3.751 12.531 -1.098 1.00 32.33 H new ATOM 0 HB2 SER A 124 -4.986 9.791 -0.573 1.00 60.24 H new ATOM 0 HB3 SER A 124 -5.561 10.887 -1.813 1.00 60.24 H new ATOM 0 HG SER A 124 -3.066 9.523 -1.645 1.00 21.24 H new ATOM 1230 N PHE A 125 -5.520 12.006 1.573 1.00 4.15 N ATOM 1231 CA PHE A 125 -6.622 12.507 2.382 1.00 54.42 C ATOM 1232 C PHE A 125 -6.256 13.827 3.054 1.00 4.13 C ATOM 1233 O PHE A 125 -7.016 14.795 2.989 1.00 43.34 O ATOM 1234 CB PHE A 125 -7.026 11.488 3.447 1.00 45.00 C ATOM 1235 CG PHE A 125 -7.449 10.147 2.906 1.00 65.31 C ATOM 1236 CD1 PHE A 125 -8.282 10.044 1.799 1.00 62.35 C ATOM 1237 CD2 PHE A 125 -7.027 8.985 3.532 1.00 2.12 C ATOM 1238 CE1 PHE A 125 -8.679 8.803 1.329 1.00 2.12 C ATOM 1239 CE2 PHE A 125 -7.419 7.749 3.062 1.00 1.43 C ATOM 1240 CZ PHE A 125 -8.245 7.658 1.964 1.00 3.12 C ATOM 0 H PHE A 125 -4.933 11.315 2.041 1.00 4.15 H new ATOM 0 HA PHE A 125 -7.465 12.675 1.712 1.00 54.42 H new ATOM 0 HB2 PHE A 125 -6.187 11.342 4.128 1.00 45.00 H new ATOM 0 HB3 PHE A 125 -7.845 11.902 4.035 1.00 45.00 H new ATOM 0 HD1 PHE A 125 -8.623 10.939 1.301 1.00 62.35 H new ATOM 0 HD2 PHE A 125 -6.384 9.048 4.397 1.00 2.12 H new ATOM 0 HE1 PHE A 125 -9.327 8.732 0.468 1.00 2.12 H new ATOM 0 HE2 PHE A 125 -7.078 6.851 3.556 1.00 1.43 H new ATOM 0 HZ PHE A 125 -8.553 6.689 1.600 1.00 3.12 H new ATOM 1250 N ILE A 126 -5.091 13.870 3.697 1.00 15.32 N ATOM 1251 CA ILE A 126 -4.656 15.070 4.386 1.00 74.23 C ATOM 1252 C ILE A 126 -3.371 15.586 3.757 1.00 52.24 C ATOM 1253 O ILE A 126 -3.004 15.179 2.655 1.00 32.44 O ATOM 1254 CB ILE A 126 -4.467 14.872 5.920 1.00 3.20 C ATOM 1255 CG1 ILE A 126 -3.220 14.035 6.266 1.00 63.24 C ATOM 1256 CG2 ILE A 126 -5.714 14.248 6.531 1.00 53.44 C ATOM 1257 CD1 ILE A 126 -3.345 12.557 5.977 1.00 1.31 C ATOM 0 H ILE A 126 -4.438 13.088 3.752 1.00 15.32 H new ATOM 0 HA ILE A 126 -5.452 15.805 4.271 1.00 74.23 H new ATOM 0 HB ILE A 126 -4.310 15.861 6.350 1.00 3.20 H new ATOM 0 HG12 ILE A 126 -2.370 14.429 5.709 1.00 63.24 H new ATOM 0 HG13 ILE A 126 -2.995 14.166 7.325 1.00 63.24 H new ATOM 0 HG21 ILE A 126 -5.567 14.116 7.603 1.00 53.44 H new ATOM 0 HG22 ILE A 126 -6.569 14.902 6.360 1.00 53.44 H new ATOM 0 HG23 ILE A 126 -5.900 13.279 6.068 1.00 53.44 H new ATOM 0 HD11 ILE A 126 -2.419 12.053 6.253 1.00 1.31 H new ATOM 0 HD12 ILE A 126 -4.171 12.142 6.555 1.00 1.31 H new ATOM 0 HD13 ILE A 126 -3.536 12.409 4.914 1.00 1.31 H new