USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 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 44 SER OG : rot 180:sc= 0.0684 USER MOD Set 1.2: A 46 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 11 SER OG : rot -11:sc= 0.684 USER MOD Set 2.2: A 49 TYR OH : rot 37:sc= 1.45 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 151:sc= 0.395 (180deg=-1.35!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0.908 K(o=0.91,f=-3.7!) USER MOD Single : A 43 HIS : no HD1:sc= -0.092 X(o=-0.092,f=-0.44) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -56:sc= 0.434 USER MOD Single : A 55 THR OG1 : rot -76:sc= 1.1 USER MOD Single : A 59 THR OG1 : rot -30:sc= 0.155 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 168:sc= 1.23 (180deg=1.15) USER MOD Single : A 64 HIS : no HE2:sc= 1.11 K(o=1.1,f=-6.1!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 65.439 -8.475 -4.301 1.00 0.00 N ATOM 164 CA SER A 11 64.143 -7.927 -4.647 1.00 0.00 C ATOM 165 C SER A 11 64.269 -6.455 -5.022 1.00 0.00 C ATOM 166 O SER A 11 63.596 -5.971 -5.934 1.00 0.00 O ATOM 167 CB SER A 11 63.182 -8.100 -3.468 1.00 0.00 C ATOM 168 OG SER A 11 63.809 -7.739 -2.245 1.00 0.00 O ATOM 0 HA SER A 11 63.748 -8.464 -5.510 1.00 0.00 H new ATOM 0 HB2 SER A 11 62.296 -7.484 -3.623 1.00 0.00 H new ATOM 0 HB3 SER A 11 62.846 -9.136 -3.417 1.00 0.00 H new ATOM 0 HG SER A 11 64.772 -7.631 -2.390 1.00 0.00 H new ATOM 174 N TYR A 12 65.165 -5.760 -4.335 1.00 0.00 N ATOM 175 CA TYR A 12 65.326 -4.326 -4.514 1.00 0.00 C ATOM 176 C TYR A 12 66.435 -4.021 -5.517 1.00 0.00 C ATOM 177 O TYR A 12 67.568 -4.484 -5.364 1.00 0.00 O ATOM 178 CB TYR A 12 65.617 -3.663 -3.168 1.00 0.00 C ATOM 179 CG TYR A 12 64.563 -3.965 -2.128 1.00 0.00 C ATOM 180 CD1 TYR A 12 63.249 -3.556 -2.310 1.00 0.00 C ATOM 181 CD2 TYR A 12 64.875 -4.674 -0.975 1.00 0.00 C ATOM 182 CE1 TYR A 12 62.275 -3.842 -1.373 1.00 0.00 C ATOM 183 CE2 TYR A 12 63.906 -4.969 -0.034 1.00 0.00 C ATOM 184 CZ TYR A 12 62.607 -4.549 -0.236 1.00 0.00 C ATOM 185 OH TYR A 12 61.636 -4.838 0.695 1.00 0.00 O ATOM 0 H TYR A 12 65.794 -6.170 -3.645 1.00 0.00 H new ATOM 0 HA TYR A 12 64.397 -3.920 -4.913 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.588 -4.000 -2.804 1.00 0.00 H new ATOM 0 HB3 TYR A 12 65.686 -2.584 -3.307 1.00 0.00 H new ATOM 0 HD1 TYR A 12 62.983 -3.004 -3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 12 65.891 -5.000 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 12 61.258 -3.514 -1.530 1.00 0.00 H new ATOM 0 HE2 TYR A 12 64.164 -5.525 0.855 1.00 0.00 H new ATOM 0 HH TYR A 12 62.033 -5.342 1.436 1.00 0.00 H new ATOM 195 N PRO A 13 66.114 -3.247 -6.568 1.00 0.00 N ATOM 196 CA PRO A 13 67.074 -2.883 -7.617 1.00 0.00 C ATOM 197 C PRO A 13 68.170 -1.948 -7.109 1.00 0.00 C ATOM 198 O PRO A 13 68.056 -1.360 -6.030 1.00 0.00 O ATOM 199 CB PRO A 13 66.217 -2.163 -8.670 1.00 0.00 C ATOM 200 CG PRO A 13 64.802 -2.456 -8.307 1.00 0.00 C ATOM 201 CD PRO A 13 64.790 -2.668 -6.824 1.00 0.00 C ATOM 0 HA PRO A 13 67.595 -3.761 -7.999 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.409 -1.090 -8.664 1.00 0.00 H new ATOM 0 HB3 PRO A 13 66.446 -2.522 -9.673 1.00 0.00 H new ATOM 0 HG2 PRO A 13 64.148 -1.630 -8.588 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.440 -3.341 -8.830 1.00 0.00 H new ATOM 0 HD2 PRO A 13 64.646 -1.733 -6.283 1.00 0.00 H new ATOM 0 HD3 PRO A 13 63.988 -3.340 -6.518 1.00 0.00 H new ATOM 209 N VAL A 14 69.227 -1.820 -7.897 1.00 0.00 N ATOM 210 CA VAL A 14 70.333 -0.928 -7.578 1.00 0.00 C ATOM 211 C VAL A 14 69.929 0.524 -7.823 1.00 0.00 C ATOM 212 O VAL A 14 69.258 0.831 -8.812 1.00 0.00 O ATOM 213 CB VAL A 14 71.576 -1.273 -8.428 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.708 -0.289 -8.178 1.00 0.00 C ATOM 215 CG2 VAL A 14 72.037 -2.693 -8.143 1.00 0.00 C ATOM 0 H VAL A 14 69.343 -2.330 -8.773 1.00 0.00 H new ATOM 0 HA VAL A 14 70.582 -1.058 -6.525 1.00 0.00 H new ATOM 0 HB VAL A 14 71.293 -1.199 -9.478 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.568 -0.560 -8.791 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.379 0.717 -8.438 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.990 -0.318 -7.125 1.00 0.00 H new ATOM 0 HG21 VAL A 14 72.913 -2.920 -8.750 1.00 0.00 H new ATOM 0 HG22 VAL A 14 72.292 -2.788 -7.088 1.00 0.00 H new ATOM 0 HG23 VAL A 14 71.236 -3.391 -8.387 1.00 0.00 H new ATOM 225 N GLY A 15 70.326 1.410 -6.916 1.00 0.00 N ATOM 226 CA GLY A 15 69.993 2.815 -7.048 1.00 0.00 C ATOM 227 C GLY A 15 68.831 3.212 -6.162 1.00 0.00 C ATOM 228 O GLY A 15 68.405 4.368 -6.160 1.00 0.00 O ATOM 0 H GLY A 15 70.875 1.178 -6.088 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.864 3.419 -6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.746 3.032 -8.087 1.00 0.00 H new ATOM 232 N LEU A 16 68.321 2.254 -5.401 1.00 0.00 N ATOM 233 CA LEU A 16 67.193 2.497 -4.520 1.00 0.00 C ATOM 234 C LEU A 16 67.674 2.976 -3.155 1.00 0.00 C ATOM 235 O LEU A 16 68.554 2.365 -2.541 1.00 0.00 O ATOM 236 CB LEU A 16 66.360 1.220 -4.371 1.00 0.00 C ATOM 237 CG LEU A 16 65.089 1.360 -3.527 1.00 0.00 C ATOM 238 CD1 LEU A 16 64.143 2.379 -4.142 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.399 0.013 -3.383 1.00 0.00 C ATOM 0 H LEU A 16 68.674 1.297 -5.378 1.00 0.00 H new ATOM 0 HA LEU A 16 66.570 3.277 -4.958 1.00 0.00 H new ATOM 0 HB2 LEU A 16 66.079 0.871 -5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 16 66.987 0.447 -3.927 1.00 0.00 H new ATOM 0 HG LEU A 16 65.373 1.714 -2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.247 2.462 -3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.638 3.349 -4.196 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.865 2.058 -5.146 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.498 0.128 -2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 16 64.131 -0.366 -4.369 1.00 0.00 H new ATOM 0 HD23 LEU A 16 65.073 -0.691 -2.895 1.00 0.00 H new ATOM 251 N ALA A 17 67.107 4.083 -2.696 1.00 0.00 N ATOM 252 CA ALA A 17 67.421 4.618 -1.383 1.00 0.00 C ATOM 253 C ALA A 17 66.595 3.915 -0.311 1.00 0.00 C ATOM 254 O ALA A 17 65.373 3.783 -0.436 1.00 0.00 O ATOM 255 CB ALA A 17 67.191 6.123 -1.345 1.00 0.00 C ATOM 0 H ALA A 17 66.423 4.630 -3.219 1.00 0.00 H new ATOM 0 HA ALA A 17 68.476 4.434 -1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.432 6.503 -0.352 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.829 6.607 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 17 66.147 6.337 -1.571 1.00 0.00 H new ATOM 261 N VAL A 18 67.269 3.462 0.732 1.00 0.00 N ATOM 262 CA VAL A 18 66.635 2.696 1.795 1.00 0.00 C ATOM 263 C VAL A 18 67.118 3.177 3.162 1.00 0.00 C ATOM 264 O VAL A 18 68.271 3.570 3.315 1.00 0.00 O ATOM 265 CB VAL A 18 66.932 1.183 1.653 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.261 0.605 0.415 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.433 0.934 1.603 1.00 0.00 C ATOM 0 H VAL A 18 68.269 3.613 0.867 1.00 0.00 H new ATOM 0 HA VAL A 18 65.559 2.851 1.712 1.00 0.00 H new ATOM 0 HB VAL A 18 66.522 0.680 2.528 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.487 -0.459 0.342 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.182 0.742 0.488 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.632 1.117 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.621 -0.135 1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 18 68.861 1.459 0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 18 68.893 1.299 2.521 1.00 0.00 H new ATOM 277 N GLU A 19 66.232 3.166 4.149 1.00 0.00 N ATOM 278 CA GLU A 19 66.598 3.564 5.503 1.00 0.00 C ATOM 279 C GLU A 19 66.808 2.341 6.389 1.00 0.00 C ATOM 280 O GLU A 19 66.142 1.312 6.214 1.00 0.00 O ATOM 281 CB GLU A 19 65.523 4.467 6.121 1.00 0.00 C ATOM 282 CG GLU A 19 64.147 3.825 6.189 1.00 0.00 C ATOM 283 CD GLU A 19 63.193 4.582 7.091 1.00 0.00 C ATOM 284 OE1 GLU A 19 63.169 5.831 7.028 1.00 0.00 O ATOM 285 OE2 GLU A 19 62.451 3.929 7.863 1.00 0.00 O ATOM 0 H GLU A 19 65.257 2.887 4.039 1.00 0.00 H new ATOM 0 HA GLU A 19 67.532 4.122 5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 19 65.833 4.748 7.128 1.00 0.00 H new ATOM 0 HB3 GLU A 19 65.456 5.387 5.540 1.00 0.00 H new ATOM 0 HG2 GLU A 19 63.726 3.771 5.185 1.00 0.00 H new ATOM 0 HG3 GLU A 19 64.246 2.801 6.549 1.00 0.00 H new ATOM 292 N ILE A 20 67.743 2.447 7.325 1.00 0.00 N ATOM 293 CA ILE A 20 67.941 1.403 8.321 1.00 0.00 C ATOM 294 C ILE A 20 66.940 1.599 9.452 1.00 0.00 C ATOM 295 O ILE A 20 66.833 2.693 10.009 1.00 0.00 O ATOM 296 CB ILE A 20 69.385 1.394 8.892 1.00 0.00 C ATOM 297 CG1 ILE A 20 70.387 0.870 7.852 1.00 0.00 C ATOM 298 CG2 ILE A 20 69.457 0.554 10.161 1.00 0.00 C ATOM 299 CD1 ILE A 20 70.671 1.830 6.716 1.00 0.00 C ATOM 0 H ILE A 20 68.374 3.243 7.415 1.00 0.00 H new ATOM 0 HA ILE A 20 67.784 0.441 7.833 1.00 0.00 H new ATOM 0 HB ILE A 20 69.652 2.422 9.137 1.00 0.00 H new ATOM 0 HG12 ILE A 20 71.325 0.635 8.356 1.00 0.00 H new ATOM 0 HG13 ILE A 20 70.006 -0.063 7.436 1.00 0.00 H new ATOM 0 HG21 ILE A 20 70.477 0.561 10.545 1.00 0.00 H new ATOM 0 HG22 ILE A 20 68.784 0.970 10.911 1.00 0.00 H new ATOM 0 HG23 ILE A 20 69.161 -0.471 9.936 1.00 0.00 H new ATOM 0 HD11 ILE A 20 71.388 1.379 6.029 1.00 0.00 H new ATOM 0 HD12 ILE A 20 69.745 2.047 6.183 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.085 2.755 7.117 1.00 0.00 H new ATOM 499 N ARG A 34 69.880 6.627 9.718 1.00 0.00 N ATOM 500 CA ARG A 34 70.863 6.696 8.659 1.00 0.00 C ATOM 501 C ARG A 34 70.283 6.096 7.390 1.00 0.00 C ATOM 502 O ARG A 34 69.882 4.928 7.364 1.00 0.00 O ATOM 503 CB ARG A 34 72.143 5.968 9.067 1.00 0.00 C ATOM 504 CG ARG A 34 72.828 6.598 10.271 1.00 0.00 C ATOM 505 CD ARG A 34 74.020 5.783 10.743 1.00 0.00 C ATOM 506 NE ARG A 34 75.080 5.712 9.739 1.00 0.00 N ATOM 507 CZ ARG A 34 76.333 6.104 9.955 1.00 0.00 C ATOM 508 NH1 ARG A 34 76.666 6.698 11.092 1.00 0.00 N ATOM 509 NH2 ARG A 34 77.253 5.934 9.021 1.00 0.00 N ATOM 0 HA ARG A 34 71.117 7.740 8.473 1.00 0.00 H new ATOM 0 HB2 ARG A 34 71.907 4.928 9.293 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.835 5.961 8.225 1.00 0.00 H new ATOM 0 HG2 ARG A 34 73.157 7.605 10.014 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.111 6.695 11.086 1.00 0.00 H new ATOM 0 HD2 ARG A 34 74.418 6.223 11.657 1.00 0.00 H new ATOM 0 HD3 ARG A 34 73.691 4.774 10.992 1.00 0.00 H new ATOM 0 HE ARG A 34 74.845 5.340 8.819 1.00 0.00 H new ATOM 0 HH11 ARG A 34 75.959 6.858 11.810 1.00 0.00 H new ATOM 0 HH12 ARG A 34 77.629 6.995 11.249 1.00 0.00 H new ATOM 0 HH21 ARG A 34 77.003 5.501 8.132 1.00 0.00 H new ATOM 0 HH22 ARG A 34 78.213 6.236 9.190 1.00 0.00 H new ATOM 523 N LYS A 35 70.206 6.909 6.353 1.00 0.00 N ATOM 524 CA LYS A 35 69.633 6.480 5.095 1.00 0.00 C ATOM 525 C LYS A 35 70.735 6.191 4.091 1.00 0.00 C ATOM 526 O LYS A 35 71.751 6.883 4.050 1.00 0.00 O ATOM 527 CB LYS A 35 68.670 7.547 4.572 1.00 0.00 C ATOM 528 CG LYS A 35 67.430 7.701 5.444 1.00 0.00 C ATOM 529 CD LYS A 35 66.511 8.825 4.972 1.00 0.00 C ATOM 530 CE LYS A 35 66.929 10.185 5.516 1.00 0.00 C ATOM 531 NZ LYS A 35 68.187 10.689 4.906 1.00 0.00 N ATOM 0 H LYS A 35 70.535 7.874 6.360 1.00 0.00 H new ATOM 0 HA LYS A 35 69.070 5.560 5.248 1.00 0.00 H new ATOM 0 HB2 LYS A 35 69.190 8.503 4.516 1.00 0.00 H new ATOM 0 HB3 LYS A 35 68.366 7.289 3.558 1.00 0.00 H new ATOM 0 HG2 LYS A 35 66.876 6.762 5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 35 67.736 7.896 6.472 1.00 0.00 H new ATOM 0 HD2 LYS A 35 66.511 8.857 3.882 1.00 0.00 H new ATOM 0 HD3 LYS A 35 65.489 8.610 5.285 1.00 0.00 H new ATOM 0 HE2 LYS A 35 66.130 10.904 5.336 1.00 0.00 H new ATOM 0 HE3 LYS A 35 67.057 10.115 6.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 68.179 11.729 4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 69.001 10.351 5.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 68.263 10.340 3.929 1.00 0.00 H new ATOM 545 N GLY A 36 70.545 5.156 3.301 1.00 0.00 N ATOM 546 CA GLY A 36 71.553 4.768 2.350 1.00 0.00 C ATOM 547 C GLY A 36 70.972 4.456 0.993 1.00 0.00 C ATOM 548 O GLY A 36 69.770 4.587 0.778 1.00 0.00 O ATOM 0 H GLY A 36 69.707 4.575 3.301 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.285 5.569 2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.085 3.893 2.725 1.00 0.00 H new ATOM 552 N LYS A 37 71.829 4.044 0.083 1.00 0.00 N ATOM 553 CA LYS A 37 71.416 3.722 -1.274 1.00 0.00 C ATOM 554 C LYS A 37 72.087 2.435 -1.739 1.00 0.00 C ATOM 555 O LYS A 37 73.317 2.336 -1.749 1.00 0.00 O ATOM 556 CB LYS A 37 71.771 4.888 -2.198 1.00 0.00 C ATOM 557 CG LYS A 37 71.544 4.625 -3.677 1.00 0.00 C ATOM 558 CD LYS A 37 71.954 5.834 -4.504 1.00 0.00 C ATOM 559 CE LYS A 37 73.378 6.262 -4.181 1.00 0.00 C ATOM 560 NZ LYS A 37 73.771 7.521 -4.869 1.00 0.00 N ATOM 0 H LYS A 37 72.827 3.922 0.257 1.00 0.00 H new ATOM 0 HA LYS A 37 70.338 3.565 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 37 71.183 5.757 -1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.819 5.146 -2.047 1.00 0.00 H new ATOM 0 HG2 LYS A 37 72.118 3.752 -3.989 1.00 0.00 H new ATOM 0 HG3 LYS A 37 70.493 4.396 -3.854 1.00 0.00 H new ATOM 0 HD2 LYS A 37 71.874 5.597 -5.565 1.00 0.00 H new ATOM 0 HD3 LYS A 37 71.270 6.660 -4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 37 73.477 6.396 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 37 74.066 5.466 -4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 74.749 7.766 -4.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 73.705 7.389 -5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 73.134 8.290 -4.577 1.00 0.00 H new ATOM 574 N ILE A 38 71.276 1.449 -2.104 1.00 0.00 N ATOM 575 CA ILE A 38 71.786 0.160 -2.560 1.00 0.00 C ATOM 576 C ILE A 38 72.572 0.338 -3.851 1.00 0.00 C ATOM 577 O ILE A 38 72.043 0.845 -4.841 1.00 0.00 O ATOM 578 CB ILE A 38 70.640 -0.850 -2.789 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.832 -1.032 -1.504 1.00 0.00 C ATOM 580 CG2 ILE A 38 71.192 -2.186 -3.272 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.613 -1.914 -1.666 1.00 0.00 C ATOM 0 H ILE A 38 70.258 1.518 -2.093 1.00 0.00 H new ATOM 0 HA ILE A 38 72.440 -0.234 -1.782 1.00 0.00 H new ATOM 0 HB ILE A 38 69.978 -0.457 -3.561 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.478 -1.459 -0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.515 -0.053 -1.144 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.370 -2.884 -3.428 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.727 -2.041 -4.210 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.874 -2.590 -2.524 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.093 -1.995 -0.712 1.00 0.00 H new ATOM 0 HD12 ILE A 38 67.944 -1.478 -2.408 1.00 0.00 H new ATOM 0 HD13 ILE A 38 68.923 -2.906 -1.995 1.00 0.00 H new ATOM 593 N ILE A 39 73.834 -0.074 -3.840 1.00 0.00 N ATOM 594 CA ILE A 39 74.711 0.148 -4.987 1.00 0.00 C ATOM 595 C ILE A 39 75.165 -1.164 -5.613 1.00 0.00 C ATOM 596 O ILE A 39 75.594 -1.192 -6.767 1.00 0.00 O ATOM 597 CB ILE A 39 75.955 0.983 -4.609 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.686 0.355 -3.417 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.558 2.421 -4.310 1.00 0.00 C ATOM 600 CD1 ILE A 39 77.947 1.089 -3.019 1.00 0.00 C ATOM 0 H ILE A 39 74.272 -0.560 -3.057 1.00 0.00 H new ATOM 0 HA ILE A 39 74.120 0.704 -5.714 1.00 0.00 H new ATOM 0 HB ILE A 39 76.640 0.989 -5.457 1.00 0.00 H new ATOM 0 HG12 ILE A 39 76.010 0.325 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.939 -0.677 -3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.445 2.996 -4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 39 75.091 2.860 -5.191 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.853 2.439 -3.479 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.408 0.586 -2.169 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.643 1.097 -3.858 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.700 2.114 -2.743 1.00 0.00 H new ATOM 612 N GLU A 40 75.069 -2.249 -4.861 1.00 0.00 N ATOM 613 CA GLU A 40 75.527 -3.539 -5.350 1.00 0.00 C ATOM 614 C GLU A 40 74.701 -4.671 -4.754 1.00 0.00 C ATOM 615 O GLU A 40 74.340 -4.641 -3.576 1.00 0.00 O ATOM 616 CB GLU A 40 77.010 -3.725 -5.016 1.00 0.00 C ATOM 617 CG GLU A 40 77.633 -4.974 -5.621 1.00 0.00 C ATOM 618 CD GLU A 40 79.133 -5.023 -5.428 1.00 0.00 C ATOM 619 OE1 GLU A 40 79.856 -4.361 -6.203 1.00 0.00 O ATOM 620 OE2 GLU A 40 79.603 -5.716 -4.504 1.00 0.00 O ATOM 0 H GLU A 40 74.681 -2.263 -3.918 1.00 0.00 H new ATOM 0 HA GLU A 40 75.400 -3.565 -6.432 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.562 -2.852 -5.364 1.00 0.00 H new ATOM 0 HB3 GLU A 40 77.125 -3.763 -3.933 1.00 0.00 H new ATOM 0 HG2 GLU A 40 77.182 -5.857 -5.168 1.00 0.00 H new ATOM 0 HG3 GLU A 40 77.405 -5.011 -6.686 1.00 0.00 H new ATOM 627 N HIS A 41 74.381 -5.649 -5.588 1.00 0.00 N ATOM 628 CA HIS A 41 73.701 -6.853 -5.142 1.00 0.00 C ATOM 629 C HIS A 41 74.737 -7.882 -4.715 1.00 0.00 C ATOM 630 O HIS A 41 75.549 -8.317 -5.531 1.00 0.00 O ATOM 631 CB HIS A 41 72.825 -7.425 -6.261 1.00 0.00 C ATOM 632 CG HIS A 41 71.619 -6.598 -6.577 1.00 0.00 C ATOM 633 ND1 HIS A 41 71.041 -6.561 -7.825 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.861 -5.798 -5.792 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.983 -5.776 -7.796 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.847 -5.298 -6.571 1.00 0.00 N ATOM 0 H HIS A 41 74.585 -5.630 -6.587 1.00 0.00 H new ATOM 0 HA HIS A 41 73.057 -6.606 -4.298 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.428 -7.528 -7.163 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.501 -8.427 -5.978 1.00 0.00 H new ATOM 0 HD2 HIS A 41 71.024 -5.591 -4.745 1.00 0.00 H new ATOM 0 HE1 HIS A 41 69.335 -5.559 -8.633 1.00 0.00 H new ATOM 0 HE2 HIS A 41 69.112 -4.664 -6.257 1.00 0.00 H new ATOM 645 N LEU A 42 74.725 -8.259 -3.447 1.00 0.00 N ATOM 646 CA LEU A 42 75.721 -9.185 -2.930 1.00 0.00 C ATOM 647 C LEU A 42 75.294 -10.621 -3.177 1.00 0.00 C ATOM 648 O LEU A 42 74.143 -10.980 -2.953 1.00 0.00 O ATOM 649 CB LEU A 42 75.944 -8.959 -1.433 1.00 0.00 C ATOM 650 CG LEU A 42 76.432 -7.562 -1.046 1.00 0.00 C ATOM 651 CD1 LEU A 42 76.665 -7.484 0.450 1.00 0.00 C ATOM 652 CD2 LEU A 42 77.704 -7.208 -1.798 1.00 0.00 C ATOM 0 H LEU A 42 74.042 -7.941 -2.760 1.00 0.00 H new ATOM 0 HA LEU A 42 76.658 -9.000 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 42 75.008 -9.156 -0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.669 -9.690 -1.076 1.00 0.00 H new ATOM 0 HG LEU A 42 75.662 -6.841 -1.320 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.012 -6.485 0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 42 75.733 -7.694 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.418 -8.217 0.740 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.033 -6.210 -1.507 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.483 -7.932 -1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.510 -7.228 -2.870 1.00 0.00 H new ATOM 664 N HIS A 43 76.227 -11.443 -3.633 1.00 0.00 N ATOM 665 CA HIS A 43 75.935 -12.848 -3.920 1.00 0.00 C ATOM 666 C HIS A 43 76.122 -13.697 -2.669 1.00 0.00 C ATOM 667 O HIS A 43 76.222 -14.923 -2.742 1.00 0.00 O ATOM 668 CB HIS A 43 76.813 -13.378 -5.065 1.00 0.00 C ATOM 669 CG HIS A 43 78.291 -13.262 -4.827 1.00 0.00 C ATOM 670 ND1 HIS A 43 78.999 -14.125 -4.018 1.00 0.00 N ATOM 671 CD2 HIS A 43 79.199 -12.377 -5.309 1.00 0.00 C ATOM 672 CE1 HIS A 43 80.271 -13.775 -4.009 1.00 0.00 C ATOM 673 NE2 HIS A 43 80.420 -12.719 -4.782 1.00 0.00 N ATOM 0 H HIS A 43 77.192 -11.167 -3.813 1.00 0.00 H new ATOM 0 HA HIS A 43 74.894 -12.916 -4.237 1.00 0.00 H new ATOM 0 HB2 HIS A 43 76.568 -14.426 -5.238 1.00 0.00 H new ATOM 0 HB3 HIS A 43 76.562 -12.837 -5.977 1.00 0.00 H new ATOM 0 HD2 HIS A 43 78.999 -11.556 -5.982 1.00 0.00 H new ATOM 0 HE1 HIS A 43 81.058 -14.271 -3.460 1.00 0.00 H new ATOM 0 HE2 HIS A 43 81.299 -12.234 -4.960 1.00 0.00 H new ATOM 682 N SER A 44 76.149 -13.036 -1.527 1.00 0.00 N ATOM 683 CA SER A 44 76.339 -13.704 -0.254 1.00 0.00 C ATOM 684 C SER A 44 75.005 -14.223 0.270 1.00 0.00 C ATOM 685 O SER A 44 73.955 -13.967 -0.315 1.00 0.00 O ATOM 686 CB SER A 44 76.964 -12.730 0.751 1.00 0.00 C ATOM 687 OG SER A 44 77.284 -13.373 1.975 1.00 0.00 O ATOM 0 H SER A 44 76.040 -12.024 -1.456 1.00 0.00 H new ATOM 0 HA SER A 44 77.010 -14.552 -0.390 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.866 -12.294 0.322 1.00 0.00 H new ATOM 0 HB3 SER A 44 76.272 -11.909 0.941 1.00 0.00 H new ATOM 0 HG SER A 44 77.682 -12.723 2.592 1.00 0.00 H new ATOM 693 N ALA A 45 75.055 -14.959 1.365 1.00 0.00 N ATOM 694 CA ALA A 45 73.851 -15.427 2.019 1.00 0.00 C ATOM 695 C ALA A 45 73.728 -14.738 3.364 1.00 0.00 C ATOM 696 O ALA A 45 72.701 -14.817 4.037 1.00 0.00 O ATOM 697 CB ALA A 45 73.881 -16.941 2.183 1.00 0.00 C ATOM 0 H ALA A 45 75.922 -15.246 1.820 1.00 0.00 H new ATOM 0 HA ALA A 45 72.983 -15.183 1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 45 72.967 -17.272 2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 45 73.955 -17.412 1.203 1.00 0.00 H new ATOM 0 HB3 ALA A 45 74.743 -17.225 2.787 1.00 0.00 H new ATOM 703 N THR A 46 74.796 -14.050 3.738 1.00 0.00 N ATOM 704 CA THR A 46 74.868 -13.359 5.007 1.00 0.00 C ATOM 705 C THR A 46 74.361 -11.927 4.867 1.00 0.00 C ATOM 706 O THR A 46 73.677 -11.413 5.749 1.00 0.00 O ATOM 707 CB THR A 46 76.321 -13.346 5.510 1.00 0.00 C ATOM 708 OG1 THR A 46 76.984 -14.542 5.078 1.00 0.00 O ATOM 709 CG2 THR A 46 76.367 -13.265 7.024 1.00 0.00 C ATOM 0 H THR A 46 75.636 -13.958 3.166 1.00 0.00 H new ATOM 0 HA THR A 46 74.238 -13.884 5.725 1.00 0.00 H new ATOM 0 HB THR A 46 76.823 -12.470 5.099 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.911 -14.535 5.396 1.00 0.00 H new ATOM 0 HG21 THR A 46 77.405 -13.257 7.357 1.00 0.00 H new ATOM 0 HG22 THR A 46 75.873 -12.351 7.355 1.00 0.00 H new ATOM 0 HG23 THR A 46 75.856 -14.128 7.450 1.00 0.00 H new ATOM 717 N TYR A 47 74.705 -11.292 3.753 1.00 0.00 N ATOM 718 CA TYR A 47 74.254 -9.937 3.461 1.00 0.00 C ATOM 719 C TYR A 47 73.729 -9.879 2.036 1.00 0.00 C ATOM 720 O TYR A 47 74.418 -10.299 1.105 1.00 0.00 O ATOM 721 CB TYR A 47 75.398 -8.932 3.636 1.00 0.00 C ATOM 722 CG TYR A 47 76.021 -8.941 5.014 1.00 0.00 C ATOM 723 CD1 TYR A 47 75.440 -8.243 6.064 1.00 0.00 C ATOM 724 CD2 TYR A 47 77.190 -9.648 5.263 1.00 0.00 C ATOM 725 CE1 TYR A 47 76.005 -8.251 7.324 1.00 0.00 C ATOM 726 CE2 TYR A 47 77.760 -9.662 6.519 1.00 0.00 C ATOM 727 CZ TYR A 47 77.163 -8.962 7.546 1.00 0.00 C ATOM 728 OH TYR A 47 77.725 -8.976 8.801 1.00 0.00 O ATOM 0 H TYR A 47 75.300 -11.698 3.031 1.00 0.00 H new ATOM 0 HA TYR A 47 73.459 -9.673 4.158 1.00 0.00 H new ATOM 0 HB2 TYR A 47 76.171 -9.145 2.898 1.00 0.00 H new ATOM 0 HB3 TYR A 47 75.023 -7.930 3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 47 74.531 -7.685 5.893 1.00 0.00 H new ATOM 0 HD2 TYR A 47 77.661 -10.196 4.460 1.00 0.00 H new ATOM 0 HE1 TYR A 47 75.541 -7.703 8.131 1.00 0.00 H new ATOM 0 HE2 TYR A 47 78.669 -10.218 6.697 1.00 0.00 H new ATOM 0 HH TYR A 47 78.537 -9.524 8.790 1.00 0.00 H new ATOM 738 N ASP A 48 72.515 -9.378 1.862 1.00 0.00 N ATOM 739 CA ASP A 48 71.873 -9.395 0.556 1.00 0.00 C ATOM 740 C ASP A 48 72.270 -8.180 -0.292 1.00 0.00 C ATOM 741 O ASP A 48 72.344 -8.267 -1.521 1.00 0.00 O ATOM 742 CB ASP A 48 70.349 -9.445 0.724 1.00 0.00 C ATOM 743 CG ASP A 48 69.881 -10.621 1.568 1.00 0.00 C ATOM 744 OD1 ASP A 48 69.964 -10.538 2.812 1.00 0.00 O ATOM 745 OD2 ASP A 48 69.417 -11.632 0.998 1.00 0.00 O ATOM 0 H ASP A 48 71.957 -8.957 2.605 1.00 0.00 H new ATOM 0 HA ASP A 48 72.213 -10.288 0.031 1.00 0.00 H new ATOM 0 HB2 ASP A 48 70.009 -8.517 1.184 1.00 0.00 H new ATOM 0 HB3 ASP A 48 69.883 -9.503 -0.259 1.00 0.00 H new ATOM 750 N TYR A 49 72.537 -7.044 0.353 1.00 0.00 N ATOM 751 CA TYR A 49 72.794 -5.806 -0.382 1.00 0.00 C ATOM 752 C TYR A 49 74.014 -5.061 0.145 1.00 0.00 C ATOM 753 O TYR A 49 74.386 -5.188 1.312 1.00 0.00 O ATOM 754 CB TYR A 49 71.581 -4.875 -0.296 1.00 0.00 C ATOM 755 CG TYR A 49 70.295 -5.484 -0.801 1.00 0.00 C ATOM 756 CD1 TYR A 49 69.998 -5.512 -2.158 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.379 -6.030 0.083 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.821 -6.070 -2.619 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.198 -6.591 -0.369 1.00 0.00 C ATOM 760 CZ TYR A 49 67.925 -6.608 -1.721 1.00 0.00 C ATOM 761 OH TYR A 49 66.748 -7.163 -2.177 1.00 0.00 O ATOM 0 H TYR A 49 72.581 -6.955 1.368 1.00 0.00 H new ATOM 0 HA TYR A 49 72.985 -6.092 -1.416 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.443 -4.572 0.742 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.790 -3.971 -0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.698 -5.091 -2.864 1.00 0.00 H new ATOM 0 HD2 TYR A 49 69.590 -6.018 1.142 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.605 -6.084 -3.677 1.00 0.00 H new ATOM 0 HE2 TYR A 49 67.494 -7.013 0.333 1.00 0.00 H new ATOM 0 HH TYR A 49 66.911 -7.623 -3.027 1.00 0.00 H new ATOM 771 N ALA A 50 74.622 -4.278 -0.735 1.00 0.00 N ATOM 772 CA ALA A 50 75.675 -3.356 -0.351 1.00 0.00 C ATOM 773 C ALA A 50 75.131 -1.943 -0.455 1.00 0.00 C ATOM 774 O ALA A 50 74.757 -1.488 -1.542 1.00 0.00 O ATOM 775 CB ALA A 50 76.903 -3.531 -1.230 1.00 0.00 C ATOM 0 H ALA A 50 74.399 -4.266 -1.730 1.00 0.00 H new ATOM 0 HA ALA A 50 75.986 -3.559 0.674 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.676 -2.828 -0.920 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.279 -4.549 -1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.636 -3.342 -2.270 1.00 0.00 H new ATOM 781 N VAL A 51 75.055 -1.267 0.672 1.00 0.00 N ATOM 782 CA VAL A 51 74.384 0.018 0.735 1.00 0.00 C ATOM 783 C VAL A 51 75.367 1.146 1.012 1.00 0.00 C ATOM 784 O VAL A 51 76.197 1.059 1.919 1.00 0.00 O ATOM 785 CB VAL A 51 73.281 0.001 1.817 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.599 1.354 1.936 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.259 -1.084 1.513 1.00 0.00 C ATOM 0 H VAL A 51 75.449 -1.584 1.558 1.00 0.00 H new ATOM 0 HA VAL A 51 73.926 0.198 -0.238 1.00 0.00 H new ATOM 0 HB VAL A 51 73.755 -0.218 2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 51 71.829 1.307 2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.336 2.110 2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.142 1.617 0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.488 -1.084 2.284 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.802 -0.891 0.542 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.754 -2.055 1.495 1.00 0.00 H new ATOM 797 N SER A 52 75.277 2.196 0.210 1.00 0.00 N ATOM 798 CA SER A 52 76.077 3.385 0.428 1.00 0.00 C ATOM 799 C SER A 52 75.392 4.279 1.453 1.00 0.00 C ATOM 800 O SER A 52 74.399 4.947 1.154 1.00 0.00 O ATOM 801 CB SER A 52 76.304 4.134 -0.891 1.00 0.00 C ATOM 802 OG SER A 52 75.079 4.413 -1.547 1.00 0.00 O ATOM 0 H SER A 52 74.656 2.246 -0.598 1.00 0.00 H new ATOM 0 HA SER A 52 77.054 3.093 0.814 1.00 0.00 H new ATOM 0 HB2 SER A 52 76.834 5.066 -0.695 1.00 0.00 H new ATOM 0 HB3 SER A 52 76.940 3.537 -1.545 1.00 0.00 H new ATOM 0 HG SER A 52 74.588 3.577 -1.693 1.00 0.00 H new ATOM 808 N ASP A 53 75.913 4.248 2.668 1.00 0.00 N ATOM 809 CA ASP A 53 75.364 5.005 3.785 1.00 0.00 C ATOM 810 C ASP A 53 75.365 6.502 3.474 1.00 0.00 C ATOM 811 O ASP A 53 76.100 6.959 2.594 1.00 0.00 O ATOM 812 CB ASP A 53 76.195 4.706 5.044 1.00 0.00 C ATOM 813 CG ASP A 53 75.671 5.360 6.308 1.00 0.00 C ATOM 814 OD1 ASP A 53 75.927 6.562 6.505 1.00 0.00 O ATOM 815 OD2 ASP A 53 75.039 4.664 7.128 1.00 0.00 O ATOM 0 H ASP A 53 76.734 3.694 2.911 1.00 0.00 H new ATOM 0 HA ASP A 53 74.330 4.706 3.956 1.00 0.00 H new ATOM 0 HB2 ASP A 53 76.229 3.627 5.195 1.00 0.00 H new ATOM 0 HB3 ASP A 53 77.220 5.037 4.876 1.00 0.00 H new ATOM 820 N GLU A 54 74.526 7.249 4.178 1.00 0.00 N ATOM 821 CA GLU A 54 74.427 8.696 4.013 1.00 0.00 C ATOM 822 C GLU A 54 75.772 9.384 4.256 1.00 0.00 C ATOM 823 O GLU A 54 76.026 10.473 3.743 1.00 0.00 O ATOM 824 CB GLU A 54 73.373 9.238 4.979 1.00 0.00 C ATOM 825 CG GLU A 54 72.838 10.609 4.608 1.00 0.00 C ATOM 826 CD GLU A 54 71.656 11.008 5.467 1.00 0.00 C ATOM 827 OE1 GLU A 54 70.685 10.226 5.551 1.00 0.00 O ATOM 828 OE2 GLU A 54 71.681 12.113 6.052 1.00 0.00 O ATOM 0 H GLU A 54 73.893 6.870 4.882 1.00 0.00 H new ATOM 0 HA GLU A 54 74.134 8.909 2.985 1.00 0.00 H new ATOM 0 HB2 GLU A 54 72.541 8.535 5.024 1.00 0.00 H new ATOM 0 HB3 GLU A 54 73.803 9.286 5.979 1.00 0.00 H new ATOM 0 HG2 GLU A 54 73.631 11.349 4.716 1.00 0.00 H new ATOM 0 HG3 GLU A 54 72.541 10.611 3.559 1.00 0.00 H new ATOM 835 N THR A 55 76.631 8.746 5.042 1.00 0.00 N ATOM 836 CA THR A 55 77.962 9.275 5.311 1.00 0.00 C ATOM 837 C THR A 55 78.922 8.979 4.158 1.00 0.00 C ATOM 838 O THR A 55 80.043 9.487 4.119 1.00 0.00 O ATOM 839 CB THR A 55 78.538 8.694 6.615 1.00 0.00 C ATOM 840 OG1 THR A 55 78.411 7.265 6.608 1.00 0.00 O ATOM 841 CG2 THR A 55 77.820 9.264 7.829 1.00 0.00 C ATOM 0 H THR A 55 76.429 7.860 5.505 1.00 0.00 H new ATOM 0 HA THR A 55 77.860 10.355 5.417 1.00 0.00 H new ATOM 0 HB THR A 55 79.591 8.969 6.676 1.00 0.00 H new ATOM 0 HG1 THR A 55 77.481 7.018 6.794 1.00 0.00 H new ATOM 0 HG21 THR A 55 78.246 8.837 8.737 1.00 0.00 H new ATOM 0 HG22 THR A 55 77.939 10.347 7.847 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.760 9.016 7.774 1.00 0.00 H new ATOM 849 N GLY A 56 78.475 8.155 3.222 1.00 0.00 N ATOM 850 CA GLY A 56 79.306 7.789 2.089 1.00 0.00 C ATOM 851 C GLY A 56 80.003 6.460 2.293 1.00 0.00 C ATOM 852 O GLY A 56 80.694 5.969 1.398 1.00 0.00 O ATOM 0 H GLY A 56 77.548 7.730 3.225 1.00 0.00 H new ATOM 0 HA2 GLY A 56 78.691 7.740 1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.052 8.566 1.922 1.00 0.00 H new ATOM 856 N ASP A 57 79.818 5.880 3.467 1.00 0.00 N ATOM 857 CA ASP A 57 80.446 4.607 3.810 1.00 0.00 C ATOM 858 C ASP A 57 79.667 3.445 3.205 1.00 0.00 C ATOM 859 O ASP A 57 78.439 3.428 3.248 1.00 0.00 O ATOM 860 CB ASP A 57 80.508 4.458 5.332 1.00 0.00 C ATOM 861 CG ASP A 57 81.259 3.220 5.773 1.00 0.00 C ATOM 862 OD1 ASP A 57 82.498 3.290 5.908 1.00 0.00 O ATOM 863 OD2 ASP A 57 80.617 2.173 6.001 1.00 0.00 O ATOM 0 H ASP A 57 79.234 6.271 4.206 1.00 0.00 H new ATOM 0 HA ASP A 57 81.457 4.594 3.403 1.00 0.00 H new ATOM 0 HB2 ASP A 57 80.987 5.339 5.759 1.00 0.00 H new ATOM 0 HB3 ASP A 57 79.494 4.423 5.730 1.00 0.00 H new ATOM 868 N ILE A 58 80.368 2.479 2.634 1.00 0.00 N ATOM 869 CA ILE A 58 79.713 1.312 2.063 1.00 0.00 C ATOM 870 C ILE A 58 79.536 0.237 3.125 1.00 0.00 C ATOM 871 O ILE A 58 80.505 -0.365 3.582 1.00 0.00 O ATOM 872 CB ILE A 58 80.500 0.728 0.870 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.665 1.784 -0.226 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.789 -0.503 0.319 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.417 1.285 -1.437 1.00 0.00 C ATOM 0 H ILE A 58 81.385 2.479 2.553 1.00 0.00 H new ATOM 0 HA ILE A 58 78.740 1.638 1.696 1.00 0.00 H new ATOM 0 HB ILE A 58 81.490 0.431 1.217 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.679 2.130 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.189 2.646 0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 58 80.355 -0.904 -0.522 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.714 -1.260 1.100 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.789 -0.226 -0.016 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.496 2.086 -2.172 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.416 0.966 -1.139 1.00 0.00 H new ATOM 0 HD13 ILE A 58 80.883 0.442 -1.875 1.00 0.00 H new ATOM 887 N THR A 59 78.300 0.013 3.528 1.00 0.00 N ATOM 888 CA THR A 59 78.003 -0.971 4.548 1.00 0.00 C ATOM 889 C THR A 59 77.136 -2.078 3.956 1.00 0.00 C ATOM 890 O THR A 59 76.312 -1.825 3.075 1.00 0.00 O ATOM 891 CB THR A 59 77.278 -0.326 5.748 1.00 0.00 C ATOM 892 OG1 THR A 59 77.910 0.916 6.097 1.00 0.00 O ATOM 893 CG2 THR A 59 77.295 -1.256 6.954 1.00 0.00 C ATOM 0 H THR A 59 77.483 0.502 3.162 1.00 0.00 H new ATOM 0 HA THR A 59 78.944 -1.391 4.904 1.00 0.00 H new ATOM 0 HB THR A 59 76.243 -0.142 5.459 1.00 0.00 H new ATOM 0 HG1 THR A 59 78.863 0.872 5.874 1.00 0.00 H new ATOM 0 HG21 THR A 59 76.778 -0.780 7.788 1.00 0.00 H new ATOM 0 HG22 THR A 59 76.792 -2.189 6.701 1.00 0.00 H new ATOM 0 HG23 THR A 59 78.326 -1.465 7.238 1.00 0.00 H new ATOM 901 N TYR A 60 77.338 -3.300 4.416 1.00 0.00 N ATOM 902 CA TYR A 60 76.577 -4.429 3.910 1.00 0.00 C ATOM 903 C TYR A 60 75.346 -4.657 4.776 1.00 0.00 C ATOM 904 O TYR A 60 75.435 -4.651 6.002 1.00 0.00 O ATOM 905 CB TYR A 60 77.448 -5.685 3.889 1.00 0.00 C ATOM 906 CG TYR A 60 78.789 -5.481 3.218 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.870 -5.074 1.893 1.00 0.00 C ATOM 908 CD2 TYR A 60 79.974 -5.687 3.915 1.00 0.00 C ATOM 909 CE1 TYR A 60 80.092 -4.881 1.280 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.200 -5.498 3.309 1.00 0.00 C ATOM 911 CZ TYR A 60 81.255 -5.093 1.991 1.00 0.00 C ATOM 912 OH TYR A 60 82.473 -4.901 1.384 1.00 0.00 O ATOM 0 H TYR A 60 78.020 -3.536 5.137 1.00 0.00 H new ATOM 0 HA TYR A 60 76.256 -4.210 2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.611 -6.021 4.913 1.00 0.00 H new ATOM 0 HB3 TYR A 60 76.911 -6.481 3.374 1.00 0.00 H new ATOM 0 HD1 TYR A 60 77.962 -4.906 1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.935 -6.000 4.948 1.00 0.00 H new ATOM 0 HE1 TYR A 60 80.137 -4.565 0.248 1.00 0.00 H new ATOM 0 HE2 TYR A 60 82.111 -5.666 3.864 1.00 0.00 H new ATOM 0 HH TYR A 60 83.191 -5.092 2.023 1.00 0.00 H new ATOM 922 N PHE A 61 74.202 -4.848 4.139 1.00 0.00 N ATOM 923 CA PHE A 61 72.956 -5.047 4.860 1.00 0.00 C ATOM 924 C PHE A 61 72.162 -6.178 4.235 1.00 0.00 C ATOM 925 O PHE A 61 72.517 -6.690 3.170 1.00 0.00 O ATOM 926 CB PHE A 61 72.105 -3.773 4.844 1.00 0.00 C ATOM 927 CG PHE A 61 72.706 -2.607 5.576 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.668 -2.544 6.957 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.297 -1.565 4.879 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.210 -1.467 7.629 1.00 0.00 C ATOM 931 CE2 PHE A 61 73.840 -0.486 5.546 1.00 0.00 C ATOM 932 CZ PHE A 61 73.796 -0.438 6.925 1.00 0.00 C ATOM 0 H PHE A 61 74.111 -4.869 3.123 1.00 0.00 H new ATOM 0 HA PHE A 61 73.205 -5.297 5.891 1.00 0.00 H new ATOM 0 HB2 PHE A 61 71.929 -3.483 3.808 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.132 -3.997 5.282 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.209 -3.346 7.516 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.333 -1.598 3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.175 -1.431 8.708 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.298 0.319 4.991 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.220 0.405 7.451 1.00 0.00 H new ATOM 942 N LYS A 62 71.095 -6.567 4.900 1.00 0.00 N ATOM 943 CA LYS A 62 70.160 -7.520 4.345 1.00 0.00 C ATOM 944 C LYS A 62 68.888 -6.797 3.937 1.00 0.00 C ATOM 945 O LYS A 62 68.779 -5.578 4.071 1.00 0.00 O ATOM 946 CB LYS A 62 69.830 -8.610 5.366 1.00 0.00 C ATOM 947 CG LYS A 62 70.981 -9.556 5.660 1.00 0.00 C ATOM 948 CD LYS A 62 70.584 -10.601 6.687 1.00 0.00 C ATOM 949 CE LYS A 62 69.274 -11.280 6.317 1.00 0.00 C ATOM 950 NZ LYS A 62 69.341 -11.965 4.999 1.00 0.00 N ATOM 0 H LYS A 62 70.853 -6.234 5.833 1.00 0.00 H new ATOM 0 HA LYS A 62 70.613 -7.991 3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 62 69.516 -8.137 6.297 1.00 0.00 H new ATOM 0 HB3 LYS A 62 68.982 -9.190 5.001 1.00 0.00 H new ATOM 0 HG2 LYS A 62 71.295 -10.048 4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 62 71.837 -8.989 6.026 1.00 0.00 H new ATOM 0 HD2 LYS A 62 71.372 -11.350 6.769 1.00 0.00 H new ATOM 0 HD3 LYS A 62 70.487 -10.132 7.666 1.00 0.00 H new ATOM 0 HE2 LYS A 62 69.014 -12.006 7.088 1.00 0.00 H new ATOM 0 HE3 LYS A 62 68.476 -10.537 6.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 68.508 -12.576 4.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 69.359 -11.255 4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 70.204 -12.544 4.952 1.00 0.00 H new ATOM 964 N GLU A 63 67.925 -7.550 3.448 1.00 0.00 N ATOM 965 CA GLU A 63 66.620 -6.994 3.085 1.00 0.00 C ATOM 966 C GLU A 63 65.731 -6.824 4.319 1.00 0.00 C ATOM 967 O GLU A 63 64.573 -6.418 4.216 1.00 0.00 O ATOM 968 CB GLU A 63 65.922 -7.870 2.034 1.00 0.00 C ATOM 969 CG GLU A 63 66.605 -9.207 1.765 1.00 0.00 C ATOM 970 CD GLU A 63 66.380 -10.235 2.857 1.00 0.00 C ATOM 971 OE1 GLU A 63 67.017 -10.137 3.923 1.00 0.00 O ATOM 972 OE2 GLU A 63 65.576 -11.165 2.643 1.00 0.00 O ATOM 0 H GLU A 63 68.013 -8.554 3.289 1.00 0.00 H new ATOM 0 HA GLU A 63 66.789 -6.009 2.650 1.00 0.00 H new ATOM 0 HB2 GLU A 63 64.899 -8.059 2.359 1.00 0.00 H new ATOM 0 HB3 GLU A 63 65.862 -7.313 1.099 1.00 0.00 H new ATOM 0 HG2 GLU A 63 66.240 -9.608 0.819 1.00 0.00 H new ATOM 0 HG3 GLU A 63 67.676 -9.041 1.649 1.00 0.00 H new ATOM 979 N HIS A 64 66.288 -7.118 5.482 1.00 0.00 N ATOM 980 CA HIS A 64 65.555 -7.013 6.735 1.00 0.00 C ATOM 981 C HIS A 64 65.742 -5.638 7.377 1.00 0.00 C ATOM 982 O HIS A 64 64.795 -5.055 7.905 1.00 0.00 O ATOM 983 CB HIS A 64 66.013 -8.126 7.688 1.00 0.00 C ATOM 984 CG HIS A 64 65.517 -7.978 9.094 1.00 0.00 C ATOM 985 ND1 HIS A 64 66.321 -7.552 10.126 1.00 0.00 N ATOM 986 CD2 HIS A 64 64.301 -8.208 9.640 1.00 0.00 C ATOM 987 CE1 HIS A 64 65.625 -7.523 11.244 1.00 0.00 C ATOM 988 NE2 HIS A 64 64.393 -7.919 10.980 1.00 0.00 N ATOM 0 H HIS A 64 67.252 -7.434 5.586 1.00 0.00 H new ATOM 0 HA HIS A 64 64.491 -7.131 6.528 1.00 0.00 H new ATOM 0 HB2 HIS A 64 65.676 -9.085 7.296 1.00 0.00 H new ATOM 0 HB3 HIS A 64 67.103 -8.152 7.701 1.00 0.00 H new ATOM 0 HD1 HIS A 64 67.305 -7.298 10.039 1.00 0.00 H new ATOM 0 HD2 HIS A 64 63.421 -8.555 9.119 1.00 0.00 H new ATOM 0 HE1 HIS A 64 65.999 -7.226 12.213 1.00 0.00 H new ATOM 997 N GLU A 65 66.957 -5.123 7.317 1.00 0.00 N ATOM 998 CA GLU A 65 67.304 -3.875 7.993 1.00 0.00 C ATOM 999 C GLU A 65 66.892 -2.663 7.168 1.00 0.00 C ATOM 1000 O GLU A 65 66.864 -1.539 7.670 1.00 0.00 O ATOM 1001 CB GLU A 65 68.817 -3.798 8.263 1.00 0.00 C ATOM 1002 CG GLU A 65 69.360 -4.875 9.196 1.00 0.00 C ATOM 1003 CD GLU A 65 69.227 -6.263 8.617 1.00 0.00 C ATOM 1004 OE1 GLU A 65 69.596 -6.448 7.441 1.00 0.00 O ATOM 1005 OE2 GLU A 65 68.703 -7.151 9.318 1.00 0.00 O ATOM 0 H GLU A 65 67.729 -5.550 6.804 1.00 0.00 H new ATOM 0 HA GLU A 65 66.762 -3.866 8.939 1.00 0.00 H new ATOM 0 HB2 GLU A 65 69.345 -3.863 7.311 1.00 0.00 H new ATOM 0 HB3 GLU A 65 69.046 -2.821 8.688 1.00 0.00 H new ATOM 0 HG2 GLU A 65 70.410 -4.672 9.407 1.00 0.00 H new ATOM 0 HG3 GLU A 65 68.829 -4.829 10.147 1.00 0.00 H new ATOM 1012 N LEU A 66 66.562 -2.892 5.909 1.00 0.00 N ATOM 1013 CA LEU A 66 66.339 -1.797 4.977 1.00 0.00 C ATOM 1014 C LEU A 66 64.863 -1.616 4.647 1.00 0.00 C ATOM 1015 O LEU A 66 64.130 -2.585 4.455 1.00 0.00 O ATOM 1016 CB LEU A 66 67.119 -2.050 3.688 1.00 0.00 C ATOM 1017 CG LEU A 66 68.613 -2.304 3.872 1.00 0.00 C ATOM 1018 CD1 LEU A 66 69.254 -2.664 2.545 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.293 -1.088 4.479 1.00 0.00 C ATOM 0 H LEU A 66 66.442 -3.822 5.508 1.00 0.00 H new ATOM 0 HA LEU A 66 66.688 -0.883 5.457 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.681 -2.909 3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 66 66.991 -1.190 3.030 1.00 0.00 H new ATOM 0 HG LEU A 66 68.738 -3.143 4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 66 70.319 -2.842 2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 66 68.787 -3.565 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 66 69.117 -1.844 1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.357 -1.290 4.602 1.00 0.00 H new ATOM 0 HD22 LEU A 66 69.160 -0.230 3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.850 -0.871 5.451 1.00 0.00 H new ATOM 1031 N THR A 67 64.431 -0.363 4.603 1.00 0.00 N ATOM 1032 CA THR A 67 63.102 -0.022 4.113 1.00 0.00 C ATOM 1033 C THR A 67 63.213 0.979 2.964 1.00 0.00 C ATOM 1034 O THR A 67 63.845 2.025 3.113 1.00 0.00 O ATOM 1035 CB THR A 67 62.216 0.570 5.230 1.00 0.00 C ATOM 1036 OG1 THR A 67 61.997 -0.417 6.243 1.00 0.00 O ATOM 1037 CG2 THR A 67 60.872 1.051 4.688 1.00 0.00 C ATOM 0 H THR A 67 64.986 0.439 4.903 1.00 0.00 H new ATOM 0 HA THR A 67 62.633 -0.941 3.761 1.00 0.00 H new ATOM 0 HB THR A 67 62.737 1.430 5.651 1.00 0.00 H new ATOM 0 HG1 THR A 67 61.436 -0.039 6.952 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.276 1.461 5.504 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.038 1.823 3.936 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.341 0.213 4.237 1.00 0.00 H new ATOM 1045 N PRO A 68 62.627 0.654 1.801 1.00 0.00 N ATOM 1046 CA PRO A 68 62.668 1.515 0.613 1.00 0.00 C ATOM 1047 C PRO A 68 61.942 2.839 0.825 1.00 0.00 C ATOM 1048 O PRO A 68 60.807 2.868 1.298 1.00 0.00 O ATOM 1049 CB PRO A 68 61.956 0.690 -0.468 1.00 0.00 C ATOM 1050 CG PRO A 68 61.927 -0.704 0.059 1.00 0.00 C ATOM 1051 CD PRO A 68 61.875 -0.580 1.553 1.00 0.00 C ATOM 0 HA PRO A 68 63.692 1.786 0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 68 60.948 1.064 -0.648 1.00 0.00 H new ATOM 0 HB3 PRO A 68 62.489 0.741 -1.417 1.00 0.00 H new ATOM 0 HG2 PRO A 68 61.060 -1.246 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 68 62.811 -1.259 -0.256 1.00 0.00 H new ATOM 0 HD2 PRO A 68 60.850 -0.510 1.918 1.00 0.00 H new ATOM 0 HD3 PRO A 68 62.331 -1.438 2.047 1.00 0.00 H new ATOM 1059 N LEU A 69 62.598 3.927 0.455 1.00 0.00 N ATOM 1060 CA LEU A 69 62.019 5.259 0.579 1.00 0.00 C ATOM 1061 C LEU A 69 61.305 5.652 -0.709 1.00 0.00 C ATOM 1062 O LEU A 69 61.168 6.833 -1.027 1.00 0.00 O ATOM 1063 CB LEU A 69 63.117 6.275 0.896 1.00 0.00 C ATOM 1064 CG LEU A 69 63.887 6.012 2.187 1.00 0.00 C ATOM 1065 CD1 LEU A 69 65.035 6.996 2.325 1.00 0.00 C ATOM 1066 CD2 LEU A 69 62.961 6.106 3.390 1.00 0.00 C ATOM 0 H LEU A 69 63.540 3.915 0.063 1.00 0.00 H new ATOM 0 HA LEU A 69 61.292 5.249 1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 69 63.824 6.294 0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 69 62.668 7.266 0.954 1.00 0.00 H new ATOM 0 HG LEU A 69 64.296 5.002 2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 69 65.576 6.797 3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 69 65.712 6.886 1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 69 64.642 8.013 2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 69 63.528 5.916 4.301 1.00 0.00 H new ATOM 0 HD22 LEU A 69 62.524 7.104 3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 69 62.166 5.366 3.296 1.00 0.00 H new