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 11 SER OG : rot -129:sc= 1.25 USER MOD Set 1.2: A 49 TYR OH : rot 47:sc= 1.41 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -136:sc= -0.404 (180deg=-3.02!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.298 K(o=-0.3,f=-4.9!) USER MOD Single : A 43 HIS : no HE2:sc= -0.24 X(o=-0.24,f=-0.72) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0434 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 117:sc= 1.2 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -178:sc= 1.74 (180deg=1.57) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 65.532 -8.519 -3.756 1.00 0.00 N ATOM 164 CA SER A 11 64.191 -8.027 -4.006 1.00 0.00 C ATOM 165 C SER A 11 64.220 -6.527 -4.294 1.00 0.00 C ATOM 166 O SER A 11 63.391 -6.008 -5.041 1.00 0.00 O ATOM 167 CB SER A 11 63.302 -8.323 -2.796 1.00 0.00 C ATOM 168 OG SER A 11 63.935 -7.921 -1.590 1.00 0.00 O ATOM 0 HA SER A 11 63.782 -8.534 -4.880 1.00 0.00 H new ATOM 0 HB2 SER A 11 62.351 -7.802 -2.903 1.00 0.00 H new ATOM 0 HB3 SER A 11 63.079 -9.389 -2.756 1.00 0.00 H new ATOM 0 HG SER A 11 63.920 -8.663 -0.950 1.00 0.00 H new ATOM 174 N TYR A 12 65.193 -5.839 -3.709 1.00 0.00 N ATOM 175 CA TYR A 12 65.326 -4.399 -3.892 1.00 0.00 C ATOM 176 C TYR A 12 66.354 -4.098 -4.984 1.00 0.00 C ATOM 177 O TYR A 12 67.447 -4.671 -4.986 1.00 0.00 O ATOM 178 CB TYR A 12 65.740 -3.724 -2.580 1.00 0.00 C ATOM 179 CG TYR A 12 64.880 -4.102 -1.392 1.00 0.00 C ATOM 180 CD1 TYR A 12 63.496 -3.998 -1.443 1.00 0.00 C ATOM 181 CD2 TYR A 12 65.458 -4.578 -0.221 1.00 0.00 C ATOM 182 CE1 TYR A 12 62.713 -4.354 -0.360 1.00 0.00 C ATOM 183 CE2 TYR A 12 64.683 -4.936 0.865 1.00 0.00 C ATOM 184 CZ TYR A 12 63.312 -4.824 0.791 1.00 0.00 C ATOM 185 OH TYR A 12 62.535 -5.185 1.870 1.00 0.00 O ATOM 0 H TYR A 12 65.901 -6.255 -3.104 1.00 0.00 H new ATOM 0 HA TYR A 12 64.358 -4.000 -4.197 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.776 -3.983 -2.362 1.00 0.00 H new ATOM 0 HB3 TYR A 12 65.703 -2.643 -2.713 1.00 0.00 H new ATOM 0 HD1 TYR A 12 63.024 -3.633 -2.343 1.00 0.00 H new ATOM 0 HD2 TYR A 12 66.532 -4.670 -0.159 1.00 0.00 H new ATOM 0 HE1 TYR A 12 61.638 -4.265 -0.415 1.00 0.00 H new ATOM 0 HE2 TYR A 12 65.150 -5.302 1.768 1.00 0.00 H new ATOM 0 HH TYR A 12 63.112 -5.496 2.599 1.00 0.00 H new ATOM 195 N PRO A 13 66.018 -3.212 -5.936 1.00 0.00 N ATOM 196 CA PRO A 13 66.907 -2.858 -7.046 1.00 0.00 C ATOM 197 C PRO A 13 68.050 -1.929 -6.630 1.00 0.00 C ATOM 198 O PRO A 13 68.022 -1.321 -5.559 1.00 0.00 O ATOM 199 CB PRO A 13 65.989 -2.138 -8.047 1.00 0.00 C ATOM 200 CG PRO A 13 64.602 -2.257 -7.501 1.00 0.00 C ATOM 201 CD PRO A 13 64.743 -2.490 -6.025 1.00 0.00 C ATOM 0 HA PRO A 13 67.394 -3.746 -7.449 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.276 -1.092 -8.156 1.00 0.00 H new ATOM 0 HB3 PRO A 13 66.059 -2.592 -9.035 1.00 0.00 H new ATOM 0 HG2 PRO A 13 64.029 -1.351 -7.698 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.068 -3.081 -7.974 1.00 0.00 H new ATOM 0 HD2 PRO A 13 64.767 -1.554 -5.467 1.00 0.00 H new ATOM 0 HD3 PRO A 13 63.916 -3.077 -5.626 1.00 0.00 H new ATOM 209 N VAL A 14 69.054 -1.835 -7.493 1.00 0.00 N ATOM 210 CA VAL A 14 70.180 -0.935 -7.285 1.00 0.00 C ATOM 211 C VAL A 14 69.820 0.467 -7.771 1.00 0.00 C ATOM 212 O VAL A 14 69.114 0.619 -8.768 1.00 0.00 O ATOM 213 CB VAL A 14 71.440 -1.438 -8.030 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.574 -0.426 -7.952 1.00 0.00 C ATOM 215 CG2 VAL A 14 71.893 -2.774 -7.466 1.00 0.00 C ATOM 0 H VAL A 14 69.110 -2.379 -8.354 1.00 0.00 H new ATOM 0 HA VAL A 14 70.401 -0.907 -6.218 1.00 0.00 H new ATOM 0 HB VAL A 14 71.174 -1.566 -9.079 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.443 -0.811 -8.485 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.256 0.512 -8.406 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.836 -0.253 -6.908 1.00 0.00 H new ATOM 0 HG21 VAL A 14 72.780 -3.113 -8.001 1.00 0.00 H new ATOM 0 HG22 VAL A 14 72.129 -2.661 -6.408 1.00 0.00 H new ATOM 0 HG23 VAL A 14 71.096 -3.508 -7.584 1.00 0.00 H new ATOM 225 N GLY A 15 70.290 1.485 -7.062 1.00 0.00 N ATOM 226 CA GLY A 15 69.996 2.852 -7.443 1.00 0.00 C ATOM 227 C GLY A 15 68.811 3.407 -6.686 1.00 0.00 C ATOM 228 O GLY A 15 68.377 4.535 -6.928 1.00 0.00 O ATOM 0 H GLY A 15 70.870 1.388 -6.229 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.870 3.476 -7.257 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.795 2.895 -8.513 1.00 0.00 H new ATOM 232 N LEU A 16 68.287 2.610 -5.769 1.00 0.00 N ATOM 233 CA LEU A 16 67.174 3.027 -4.939 1.00 0.00 C ATOM 234 C LEU A 16 67.660 3.295 -3.520 1.00 0.00 C ATOM 235 O LEU A 16 68.536 2.589 -3.010 1.00 0.00 O ATOM 236 CB LEU A 16 66.082 1.952 -4.937 1.00 0.00 C ATOM 237 CG LEU A 16 64.801 2.321 -4.185 1.00 0.00 C ATOM 238 CD1 LEU A 16 64.138 3.537 -4.816 1.00 0.00 C ATOM 239 CD2 LEU A 16 63.842 1.143 -4.168 1.00 0.00 C ATOM 0 H LEU A 16 68.619 1.664 -5.582 1.00 0.00 H new ATOM 0 HA LEU A 16 66.751 3.946 -5.346 1.00 0.00 H new ATOM 0 HB2 LEU A 16 65.823 1.719 -5.970 1.00 0.00 H new ATOM 0 HB3 LEU A 16 66.492 1.042 -4.498 1.00 0.00 H new ATOM 0 HG LEU A 16 65.065 2.571 -3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.229 3.782 -4.266 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.823 4.384 -4.781 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.886 3.317 -5.853 1.00 0.00 H new ATOM 0 HD21 LEU A 16 62.935 1.420 -3.630 1.00 0.00 H new ATOM 0 HD22 LEU A 16 63.587 0.867 -5.191 1.00 0.00 H new ATOM 0 HD23 LEU A 16 64.315 0.296 -3.671 1.00 0.00 H new ATOM 251 N ALA A 17 67.110 4.326 -2.896 1.00 0.00 N ATOM 252 CA ALA A 17 67.504 4.699 -1.549 1.00 0.00 C ATOM 253 C ALA A 17 66.766 3.857 -0.519 1.00 0.00 C ATOM 254 O ALA A 17 65.590 3.534 -0.691 1.00 0.00 O ATOM 255 CB ALA A 17 67.248 6.182 -1.314 1.00 0.00 C ATOM 0 H ALA A 17 66.388 4.920 -3.304 1.00 0.00 H new ATOM 0 HA ALA A 17 68.572 4.510 -1.438 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.548 6.447 -0.300 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.826 6.769 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 17 66.187 6.393 -1.445 1.00 0.00 H new ATOM 261 N VAL A 18 67.465 3.503 0.547 1.00 0.00 N ATOM 262 CA VAL A 18 66.903 2.689 1.615 1.00 0.00 C ATOM 263 C VAL A 18 67.284 3.265 2.972 1.00 0.00 C ATOM 264 O VAL A 18 68.345 3.869 3.121 1.00 0.00 O ATOM 265 CB VAL A 18 67.392 1.221 1.539 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.877 0.531 0.286 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.915 1.149 1.599 1.00 0.00 C ATOM 0 H VAL A 18 68.438 3.771 0.697 1.00 0.00 H new ATOM 0 HA VAL A 18 65.820 2.701 1.492 1.00 0.00 H new ATOM 0 HB VAL A 18 66.988 0.696 2.404 1.00 0.00 H new ATOM 0 HG11 VAL A 18 67.238 -0.497 0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.787 0.533 0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 18 67.236 1.062 -0.596 1.00 0.00 H new ATOM 0 HG21 VAL A 18 69.232 0.108 1.544 1.00 0.00 H new ATOM 0 HG22 VAL A 18 69.339 1.702 0.761 1.00 0.00 H new ATOM 0 HG23 VAL A 18 69.263 1.585 2.535 1.00 0.00 H new ATOM 277 N GLU A 19 66.420 3.094 3.954 1.00 0.00 N ATOM 278 CA GLU A 19 66.733 3.509 5.309 1.00 0.00 C ATOM 279 C GLU A 19 66.940 2.287 6.189 1.00 0.00 C ATOM 280 O GLU A 19 66.283 1.257 6.003 1.00 0.00 O ATOM 281 CB GLU A 19 65.627 4.396 5.885 1.00 0.00 C ATOM 282 CG GLU A 19 65.486 5.731 5.172 1.00 0.00 C ATOM 283 CD GLU A 19 64.526 6.669 5.871 1.00 0.00 C ATOM 284 OE1 GLU A 19 63.301 6.521 5.688 1.00 0.00 O ATOM 285 OE2 GLU A 19 64.991 7.566 6.605 1.00 0.00 O ATOM 0 H GLU A 19 65.498 2.672 3.840 1.00 0.00 H new ATOM 0 HA GLU A 19 67.652 4.094 5.284 1.00 0.00 H new ATOM 0 HB2 GLU A 19 64.678 3.862 5.830 1.00 0.00 H new ATOM 0 HB3 GLU A 19 65.830 4.577 6.941 1.00 0.00 H new ATOM 0 HG2 GLU A 19 66.465 6.206 5.102 1.00 0.00 H new ATOM 0 HG3 GLU A 19 65.141 5.559 4.152 1.00 0.00 H new ATOM 292 N ILE A 20 67.869 2.400 7.123 1.00 0.00 N ATOM 293 CA ILE A 20 68.172 1.313 8.038 1.00 0.00 C ATOM 294 C ILE A 20 67.214 1.348 9.227 1.00 0.00 C ATOM 295 O ILE A 20 67.076 2.375 9.899 1.00 0.00 O ATOM 296 CB ILE A 20 69.642 1.368 8.535 1.00 0.00 C ATOM 297 CG1 ILE A 20 70.624 1.008 7.409 1.00 0.00 C ATOM 298 CG2 ILE A 20 69.852 0.438 9.718 1.00 0.00 C ATOM 299 CD1 ILE A 20 70.790 2.077 6.350 1.00 0.00 C ATOM 0 H ILE A 20 68.430 3.240 7.268 1.00 0.00 H new ATOM 0 HA ILE A 20 68.043 0.377 7.494 1.00 0.00 H new ATOM 0 HB ILE A 20 69.839 2.392 8.853 1.00 0.00 H new ATOM 0 HG12 ILE A 20 71.599 0.797 7.849 1.00 0.00 H new ATOM 0 HG13 ILE A 20 70.285 0.090 6.929 1.00 0.00 H new ATOM 0 HG21 ILE A 20 70.890 0.496 10.046 1.00 0.00 H new ATOM 0 HG22 ILE A 20 69.196 0.735 10.536 1.00 0.00 H new ATOM 0 HG23 ILE A 20 69.622 -0.585 9.422 1.00 0.00 H new ATOM 0 HD11 ILE A 20 71.501 1.736 5.597 1.00 0.00 H new ATOM 0 HD12 ILE A 20 69.828 2.274 5.878 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.162 2.992 6.812 1.00 0.00 H new ATOM 499 N ARG A 34 69.857 6.001 9.861 1.00 0.00 N ATOM 500 CA ARG A 34 70.816 6.099 8.774 1.00 0.00 C ATOM 501 C ARG A 34 70.136 5.775 7.454 1.00 0.00 C ATOM 502 O ARG A 34 69.331 4.844 7.371 1.00 0.00 O ATOM 503 CB ARG A 34 72.006 5.163 9.010 1.00 0.00 C ATOM 504 CG ARG A 34 72.854 5.556 10.211 1.00 0.00 C ATOM 505 CD ARG A 34 74.017 4.599 10.423 1.00 0.00 C ATOM 506 NE ARG A 34 74.923 4.566 9.278 1.00 0.00 N ATOM 507 CZ ARG A 34 76.211 4.237 9.355 1.00 0.00 C ATOM 508 NH1 ARG A 34 76.759 3.927 10.523 1.00 0.00 N ATOM 509 NH2 ARG A 34 76.952 4.227 8.257 1.00 0.00 N ATOM 0 HA ARG A 34 71.195 7.120 8.735 1.00 0.00 H new ATOM 0 HB2 ARG A 34 71.637 4.147 9.152 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.634 5.153 8.119 1.00 0.00 H new ATOM 0 HG2 ARG A 34 73.237 6.567 10.070 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.231 5.573 11.105 1.00 0.00 H new ATOM 0 HD2 ARG A 34 74.571 4.896 11.314 1.00 0.00 H new ATOM 0 HD3 ARG A 34 73.631 3.596 10.607 1.00 0.00 H new ATOM 0 HE ARG A 34 74.546 4.810 8.362 1.00 0.00 H new ATOM 0 HH11 ARG A 34 76.193 3.939 11.371 1.00 0.00 H new ATOM 0 HH12 ARG A 34 77.746 3.676 10.573 1.00 0.00 H new ATOM 0 HH21 ARG A 34 76.535 4.471 7.358 1.00 0.00 H new ATOM 0 HH22 ARG A 34 77.939 3.976 8.310 1.00 0.00 H new ATOM 523 N LYS A 35 70.448 6.553 6.434 1.00 0.00 N ATOM 524 CA LYS A 35 69.827 6.390 5.134 1.00 0.00 C ATOM 525 C LYS A 35 70.893 6.239 4.059 1.00 0.00 C ATOM 526 O LYS A 35 71.826 7.032 3.985 1.00 0.00 O ATOM 527 CB LYS A 35 68.915 7.583 4.833 1.00 0.00 C ATOM 528 CG LYS A 35 68.327 7.581 3.433 1.00 0.00 C ATOM 529 CD LYS A 35 67.324 8.711 3.231 1.00 0.00 C ATOM 530 CE LYS A 35 67.969 10.095 3.272 1.00 0.00 C ATOM 531 NZ LYS A 35 68.313 10.536 4.655 1.00 0.00 N ATOM 0 H LYS A 35 71.132 7.308 6.482 1.00 0.00 H new ATOM 0 HA LYS A 35 69.218 5.486 5.141 1.00 0.00 H new ATOM 0 HB2 LYS A 35 68.100 7.594 5.557 1.00 0.00 H new ATOM 0 HB3 LYS A 35 69.481 8.504 4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 35 69.131 7.675 2.703 1.00 0.00 H new ATOM 0 HG3 LYS A 35 67.838 6.625 3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 35 66.823 8.578 2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 35 66.557 8.651 4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 35 68.873 10.087 2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 35 67.290 10.820 2.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 68.032 11.529 4.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 67.809 9.942 5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 69.338 10.444 4.804 1.00 0.00 H new ATOM 545 N GLY A 36 70.749 5.217 3.237 1.00 0.00 N ATOM 546 CA GLY A 36 71.727 4.950 2.210 1.00 0.00 C ATOM 547 C GLY A 36 71.086 4.608 0.886 1.00 0.00 C ATOM 548 O GLY A 36 69.889 4.817 0.689 1.00 0.00 O ATOM 0 H GLY A 36 69.967 4.563 3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.369 5.822 2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.367 4.126 2.526 1.00 0.00 H new ATOM 552 N LYS A 37 71.884 4.084 -0.024 1.00 0.00 N ATOM 553 CA LYS A 37 71.401 3.685 -1.333 1.00 0.00 C ATOM 554 C LYS A 37 72.075 2.390 -1.760 1.00 0.00 C ATOM 555 O LYS A 37 73.284 2.234 -1.603 1.00 0.00 O ATOM 556 CB LYS A 37 71.676 4.798 -2.350 1.00 0.00 C ATOM 557 CG LYS A 37 71.304 4.444 -3.781 1.00 0.00 C ATOM 558 CD LYS A 37 71.578 5.604 -4.724 1.00 0.00 C ATOM 559 CE LYS A 37 73.029 6.050 -4.656 1.00 0.00 C ATOM 560 NZ LYS A 37 73.273 7.267 -5.471 1.00 0.00 N ATOM 0 H LYS A 37 72.881 3.923 0.121 1.00 0.00 H new ATOM 0 HA LYS A 37 70.325 3.516 -1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 37 71.124 5.690 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.735 5.053 -2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 37 71.871 3.570 -4.101 1.00 0.00 H new ATOM 0 HG3 LYS A 37 70.249 4.174 -3.829 1.00 0.00 H new ATOM 0 HD2 LYS A 37 71.335 5.309 -5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 37 70.927 6.441 -4.471 1.00 0.00 H new ATOM 0 HE2 LYS A 37 73.300 6.247 -3.619 1.00 0.00 H new ATOM 0 HE3 LYS A 37 73.673 5.244 -5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 74.274 7.539 -5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 73.039 7.072 -6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 72.677 8.044 -5.121 1.00 0.00 H new ATOM 574 N ILE A 38 71.290 1.457 -2.276 1.00 0.00 N ATOM 575 CA ILE A 38 71.826 0.185 -2.737 1.00 0.00 C ATOM 576 C ILE A 38 72.632 0.398 -4.008 1.00 0.00 C ATOM 577 O ILE A 38 72.102 0.876 -5.013 1.00 0.00 O ATOM 578 CB ILE A 38 70.704 -0.840 -3.006 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.858 -1.036 -1.744 1.00 0.00 C ATOM 580 CG2 ILE A 38 71.291 -2.169 -3.475 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.672 -1.951 -1.948 1.00 0.00 C ATOM 0 H ILE A 38 70.281 1.556 -2.386 1.00 0.00 H new ATOM 0 HA ILE A 38 72.467 -0.212 -1.950 1.00 0.00 H new ATOM 0 HB ILE A 38 70.062 -0.456 -3.799 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.488 -1.443 -0.953 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.502 -0.065 -1.400 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.484 -2.878 -3.659 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.855 -2.013 -4.395 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.954 -2.566 -2.706 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.119 -2.044 -1.013 1.00 0.00 H new ATOM 0 HD12 ILE A 38 68.020 -1.535 -2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 38 69.021 -2.935 -2.262 1.00 0.00 H new ATOM 593 N ILE A 39 73.913 0.061 -3.956 1.00 0.00 N ATOM 594 CA ILE A 39 74.807 0.304 -5.083 1.00 0.00 C ATOM 595 C ILE A 39 75.308 -1.000 -5.692 1.00 0.00 C ATOM 596 O ILE A 39 75.876 -1.010 -6.784 1.00 0.00 O ATOM 597 CB ILE A 39 76.021 1.166 -4.674 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.784 0.508 -3.514 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.568 2.571 -4.299 1.00 0.00 C ATOM 600 CD1 ILE A 39 78.063 1.228 -3.139 1.00 0.00 C ATOM 0 H ILE A 39 74.357 -0.380 -3.150 1.00 0.00 H new ATOM 0 HA ILE A 39 74.222 0.845 -5.826 1.00 0.00 H new ATOM 0 HB ILE A 39 76.699 1.240 -5.524 1.00 0.00 H new ATOM 0 HG12 ILE A 39 76.133 0.465 -2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 39 77.023 -0.520 -3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.434 3.168 -4.013 1.00 0.00 H new ATOM 0 HG22 ILE A 39 75.074 3.034 -5.153 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.871 2.518 -3.462 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.546 0.705 -2.313 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.734 1.249 -3.998 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.830 2.249 -2.836 1.00 0.00 H new ATOM 612 N GLU A 40 75.091 -2.100 -4.988 1.00 0.00 N ATOM 613 CA GLU A 40 75.557 -3.395 -5.450 1.00 0.00 C ATOM 614 C GLU A 40 74.703 -4.506 -4.855 1.00 0.00 C ATOM 615 O GLU A 40 74.160 -4.365 -3.756 1.00 0.00 O ATOM 616 CB GLU A 40 77.034 -3.586 -5.075 1.00 0.00 C ATOM 617 CG GLU A 40 77.636 -4.904 -5.540 1.00 0.00 C ATOM 618 CD GLU A 40 77.522 -5.105 -7.037 1.00 0.00 C ATOM 619 OE1 GLU A 40 78.407 -4.624 -7.775 1.00 0.00 O ATOM 620 OE2 GLU A 40 76.549 -5.748 -7.484 1.00 0.00 O ATOM 0 H GLU A 40 74.596 -2.121 -4.096 1.00 0.00 H new ATOM 0 HA GLU A 40 75.466 -3.438 -6.535 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.613 -2.766 -5.500 1.00 0.00 H new ATOM 0 HB3 GLU A 40 77.133 -3.518 -3.992 1.00 0.00 H new ATOM 0 HG2 GLU A 40 78.687 -4.940 -5.252 1.00 0.00 H new ATOM 0 HG3 GLU A 40 77.137 -5.727 -5.028 1.00 0.00 H new ATOM 627 N HIS A 41 74.577 -5.594 -5.596 1.00 0.00 N ATOM 628 CA HIS A 41 73.852 -6.764 -5.135 1.00 0.00 C ATOM 629 C HIS A 41 74.834 -7.847 -4.719 1.00 0.00 C ATOM 630 O HIS A 41 75.494 -8.457 -5.562 1.00 0.00 O ATOM 631 CB HIS A 41 72.922 -7.296 -6.228 1.00 0.00 C ATOM 632 CG HIS A 41 71.644 -6.531 -6.374 1.00 0.00 C ATOM 633 ND1 HIS A 41 71.008 -6.353 -7.581 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.860 -5.933 -5.447 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.887 -5.684 -7.392 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.772 -5.415 -6.106 1.00 0.00 N ATOM 0 H HIS A 41 74.973 -5.690 -6.531 1.00 0.00 H new ATOM 0 HA HIS A 41 73.244 -6.477 -4.278 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.453 -7.280 -7.180 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.686 -8.338 -6.013 1.00 0.00 H new ATOM 0 HD2 HIS A 41 71.054 -5.874 -4.386 1.00 0.00 H new ATOM 0 HE1 HIS A 41 69.182 -5.404 -8.161 1.00 0.00 H new ATOM 0 HE2 HIS A 41 69.002 -4.906 -5.672 1.00 0.00 H new ATOM 645 N LEU A 42 74.931 -8.079 -3.424 1.00 0.00 N ATOM 646 CA LEU A 42 75.877 -9.045 -2.890 1.00 0.00 C ATOM 647 C LEU A 42 75.328 -10.454 -3.024 1.00 0.00 C ATOM 648 O LEU A 42 74.229 -10.743 -2.558 1.00 0.00 O ATOM 649 CB LEU A 42 76.174 -8.745 -1.419 1.00 0.00 C ATOM 650 CG LEU A 42 76.879 -7.416 -1.154 1.00 0.00 C ATOM 651 CD1 LEU A 42 76.982 -7.165 0.340 1.00 0.00 C ATOM 652 CD2 LEU A 42 78.262 -7.413 -1.783 1.00 0.00 C ATOM 0 H LEU A 42 74.364 -7.610 -2.718 1.00 0.00 H new ATOM 0 HA LEU A 42 76.802 -8.969 -3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 42 75.235 -8.756 -0.866 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.789 -9.550 -1.018 1.00 0.00 H new ATOM 0 HG LEU A 42 76.291 -6.616 -1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.486 -6.215 0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 42 75.982 -7.130 0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.551 -7.969 0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.750 -6.459 -1.584 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.857 -8.221 -1.357 1.00 0.00 H new ATOM 0 HD23 LEU A 42 78.172 -7.558 -2.860 1.00 0.00 H new ATOM 664 N HIS A 43 76.083 -11.327 -3.672 1.00 0.00 N ATOM 665 CA HIS A 43 75.672 -12.719 -3.788 1.00 0.00 C ATOM 666 C HIS A 43 76.108 -13.499 -2.554 1.00 0.00 C ATOM 667 O HIS A 43 77.145 -14.162 -2.543 1.00 0.00 O ATOM 668 CB HIS A 43 76.178 -13.380 -5.085 1.00 0.00 C ATOM 669 CG HIS A 43 77.625 -13.142 -5.409 1.00 0.00 C ATOM 670 ND1 HIS A 43 78.645 -13.961 -4.976 1.00 0.00 N ATOM 671 CD2 HIS A 43 78.213 -12.182 -6.157 1.00 0.00 C ATOM 672 CE1 HIS A 43 79.795 -13.513 -5.442 1.00 0.00 C ATOM 673 NE2 HIS A 43 79.561 -12.435 -6.161 1.00 0.00 N ATOM 0 H HIS A 43 76.971 -11.102 -4.120 1.00 0.00 H new ATOM 0 HA HIS A 43 74.584 -12.737 -3.846 1.00 0.00 H new ATOM 0 HB2 HIS A 43 76.012 -14.455 -5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 43 75.573 -13.018 -5.917 1.00 0.00 H new ATOM 0 HD1 HIS A 43 78.529 -14.785 -4.387 1.00 0.00 H new ATOM 0 HD2 HIS A 43 77.714 -11.366 -6.659 1.00 0.00 H new ATOM 0 HE1 HIS A 43 80.764 -13.955 -5.264 1.00 0.00 H new ATOM 682 N SER A 44 75.317 -13.362 -1.504 1.00 0.00 N ATOM 683 CA SER A 44 75.557 -14.032 -0.243 1.00 0.00 C ATOM 684 C SER A 44 74.212 -14.354 0.395 1.00 0.00 C ATOM 685 O SER A 44 73.169 -13.996 -0.150 1.00 0.00 O ATOM 686 CB SER A 44 76.407 -13.137 0.675 1.00 0.00 C ATOM 687 OG SER A 44 76.661 -13.757 1.930 1.00 0.00 O ATOM 0 H SER A 44 74.482 -12.776 -1.506 1.00 0.00 H new ATOM 0 HA SER A 44 76.109 -14.958 -0.404 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.353 -12.908 0.185 1.00 0.00 H new ATOM 0 HB3 SER A 44 75.893 -12.189 0.835 1.00 0.00 H new ATOM 0 HG SER A 44 77.205 -13.160 2.486 1.00 0.00 H new ATOM 693 N ALA A 45 74.226 -15.024 1.536 1.00 0.00 N ATOM 694 CA ALA A 45 72.992 -15.356 2.222 1.00 0.00 C ATOM 695 C ALA A 45 72.949 -14.615 3.541 1.00 0.00 C ATOM 696 O ALA A 45 71.928 -14.579 4.229 1.00 0.00 O ATOM 697 CB ALA A 45 72.884 -16.859 2.440 1.00 0.00 C ATOM 0 H ALA A 45 75.074 -15.346 2.003 1.00 0.00 H new ATOM 0 HA ALA A 45 72.143 -15.052 1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 45 71.951 -17.086 2.956 1.00 0.00 H new ATOM 0 HB2 ALA A 45 72.899 -17.368 1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 45 73.725 -17.200 3.044 1.00 0.00 H new ATOM 703 N THR A 46 74.074 -14.007 3.872 1.00 0.00 N ATOM 704 CA THR A 46 74.225 -13.299 5.123 1.00 0.00 C ATOM 705 C THR A 46 73.946 -11.810 4.925 1.00 0.00 C ATOM 706 O THR A 46 73.227 -11.190 5.708 1.00 0.00 O ATOM 707 CB THR A 46 75.648 -13.501 5.665 1.00 0.00 C ATOM 708 OG1 THR A 46 76.086 -14.835 5.374 1.00 0.00 O ATOM 709 CG2 THR A 46 75.687 -13.280 7.159 1.00 0.00 C ATOM 0 H THR A 46 74.905 -13.992 3.280 1.00 0.00 H new ATOM 0 HA THR A 46 73.509 -13.695 5.843 1.00 0.00 H new ATOM 0 HB THR A 46 76.307 -12.778 5.185 1.00 0.00 H new ATOM 0 HG1 THR A 46 76.995 -14.963 5.718 1.00 0.00 H new ATOM 0 HG21 THR A 46 76.704 -13.428 7.522 1.00 0.00 H new ATOM 0 HG22 THR A 46 75.365 -12.263 7.385 1.00 0.00 H new ATOM 0 HG23 THR A 46 75.020 -13.989 7.649 1.00 0.00 H new ATOM 717 N TYR A 47 74.517 -11.255 3.865 1.00 0.00 N ATOM 718 CA TYR A 47 74.295 -9.865 3.491 1.00 0.00 C ATOM 719 C TYR A 47 74.106 -9.795 1.987 1.00 0.00 C ATOM 720 O TYR A 47 74.973 -10.227 1.228 1.00 0.00 O ATOM 721 CB TYR A 47 75.471 -8.978 3.918 1.00 0.00 C ATOM 722 CG TYR A 47 75.708 -8.952 5.414 1.00 0.00 C ATOM 723 CD1 TYR A 47 74.887 -8.210 6.254 1.00 0.00 C ATOM 724 CD2 TYR A 47 76.758 -9.665 5.984 1.00 0.00 C ATOM 725 CE1 TYR A 47 75.100 -8.179 7.618 1.00 0.00 C ATOM 726 CE2 TYR A 47 76.977 -9.640 7.348 1.00 0.00 C ATOM 727 CZ TYR A 47 76.147 -8.896 8.159 1.00 0.00 C ATOM 728 OH TYR A 47 76.365 -8.871 9.518 1.00 0.00 O ATOM 0 H TYR A 47 75.148 -11.756 3.239 1.00 0.00 H new ATOM 0 HA TYR A 47 73.405 -9.496 4.001 1.00 0.00 H new ATOM 0 HB2 TYR A 47 76.376 -9.328 3.423 1.00 0.00 H new ATOM 0 HB3 TYR A 47 75.291 -7.961 3.571 1.00 0.00 H new ATOM 0 HD1 TYR A 47 74.067 -7.647 5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 47 77.412 -10.247 5.351 1.00 0.00 H new ATOM 0 HE1 TYR A 47 74.452 -7.598 8.257 1.00 0.00 H new ATOM 0 HE2 TYR A 47 77.795 -10.201 7.777 1.00 0.00 H new ATOM 0 HH TYR A 47 77.141 -9.429 9.735 1.00 0.00 H new ATOM 738 N ASP A 48 72.972 -9.272 1.562 1.00 0.00 N ATOM 739 CA ASP A 48 72.598 -9.321 0.155 1.00 0.00 C ATOM 740 C ASP A 48 72.660 -7.948 -0.505 1.00 0.00 C ATOM 741 O ASP A 48 72.601 -7.836 -1.732 1.00 0.00 O ATOM 742 CB ASP A 48 71.195 -9.928 -0.009 1.00 0.00 C ATOM 743 CG ASP A 48 70.428 -10.023 1.299 1.00 0.00 C ATOM 744 OD1 ASP A 48 69.773 -9.035 1.688 1.00 0.00 O ATOM 745 OD2 ASP A 48 70.491 -11.085 1.960 1.00 0.00 O ATOM 0 H ASP A 48 72.293 -8.809 2.166 1.00 0.00 H new ATOM 0 HA ASP A 48 73.325 -9.958 -0.349 1.00 0.00 H new ATOM 0 HB2 ASP A 48 70.625 -9.323 -0.714 1.00 0.00 H new ATOM 0 HB3 ASP A 48 71.285 -10.924 -0.443 1.00 0.00 H new ATOM 750 N TYR A 49 72.805 -6.897 0.291 1.00 0.00 N ATOM 751 CA TYR A 49 72.821 -5.547 -0.256 1.00 0.00 C ATOM 752 C TYR A 49 74.033 -4.756 0.216 1.00 0.00 C ATOM 753 O TYR A 49 74.416 -4.814 1.387 1.00 0.00 O ATOM 754 CB TYR A 49 71.545 -4.794 0.124 1.00 0.00 C ATOM 755 CG TYR A 49 70.283 -5.449 -0.385 1.00 0.00 C ATOM 756 CD1 TYR A 49 69.909 -5.335 -1.716 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.471 -6.183 0.465 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.758 -5.937 -2.183 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.320 -6.786 0.004 1.00 0.00 C ATOM 760 CZ TYR A 49 67.968 -6.660 -1.319 1.00 0.00 C ATOM 761 OH TYR A 49 66.819 -7.253 -1.777 1.00 0.00 O ATOM 0 H TYR A 49 72.912 -6.951 1.304 1.00 0.00 H new ATOM 0 HA TYR A 49 72.878 -5.646 -1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.490 -4.713 1.210 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.601 -3.779 -0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.527 -4.767 -2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 49 69.744 -6.284 1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.479 -5.841 -3.222 1.00 0.00 H new ATOM 0 HE2 TYR A 49 67.698 -7.355 0.679 1.00 0.00 H new ATOM 0 HH TYR A 49 67.007 -7.729 -2.612 1.00 0.00 H new ATOM 771 N ALA A 50 74.635 -4.018 -0.707 1.00 0.00 N ATOM 772 CA ALA A 50 75.706 -3.099 -0.374 1.00 0.00 C ATOM 773 C ALA A 50 75.150 -1.688 -0.371 1.00 0.00 C ATOM 774 O ALA A 50 74.827 -1.133 -1.425 1.00 0.00 O ATOM 775 CB ALA A 50 76.856 -3.225 -1.361 1.00 0.00 C ATOM 0 H ALA A 50 74.395 -4.041 -1.698 1.00 0.00 H new ATOM 0 HA ALA A 50 76.099 -3.340 0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.647 -2.525 -1.090 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.247 -4.242 -1.336 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.500 -2.998 -2.366 1.00 0.00 H new ATOM 781 N VAL A 51 75.006 -1.126 0.815 1.00 0.00 N ATOM 782 CA VAL A 51 74.357 0.159 0.971 1.00 0.00 C ATOM 783 C VAL A 51 75.376 1.273 1.152 1.00 0.00 C ATOM 784 O VAL A 51 76.211 1.231 2.058 1.00 0.00 O ATOM 785 CB VAL A 51 73.384 0.147 2.171 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.707 1.497 2.337 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.347 -0.952 1.999 1.00 0.00 C ATOM 0 H VAL A 51 75.332 -1.543 1.687 1.00 0.00 H new ATOM 0 HA VAL A 51 73.791 0.347 0.059 1.00 0.00 H new ATOM 0 HB VAL A 51 73.960 -0.054 3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 51 72.028 1.461 3.189 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.462 2.264 2.508 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.145 1.736 1.434 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.668 -0.949 2.852 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.781 -0.778 1.084 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.848 -1.918 1.938 1.00 0.00 H new ATOM 797 N SER A 52 75.313 2.256 0.275 1.00 0.00 N ATOM 798 CA SER A 52 76.142 3.433 0.391 1.00 0.00 C ATOM 799 C SER A 52 75.404 4.465 1.231 1.00 0.00 C ATOM 800 O SER A 52 74.450 5.088 0.762 1.00 0.00 O ATOM 801 CB SER A 52 76.472 3.993 -0.996 1.00 0.00 C ATOM 802 OG SER A 52 77.385 5.075 -0.914 1.00 0.00 O ATOM 0 H SER A 52 74.689 2.259 -0.532 1.00 0.00 H new ATOM 0 HA SER A 52 77.084 3.177 0.876 1.00 0.00 H new ATOM 0 HB2 SER A 52 76.896 3.204 -1.617 1.00 0.00 H new ATOM 0 HB3 SER A 52 75.555 4.325 -1.484 1.00 0.00 H new ATOM 0 HG SER A 52 77.577 5.410 -1.815 1.00 0.00 H new ATOM 808 N ASP A 53 75.822 4.600 2.478 1.00 0.00 N ATOM 809 CA ASP A 53 75.170 5.493 3.430 1.00 0.00 C ATOM 810 C ASP A 53 75.352 6.943 2.998 1.00 0.00 C ATOM 811 O ASP A 53 76.240 7.256 2.200 1.00 0.00 O ATOM 812 CB ASP A 53 75.772 5.278 4.825 1.00 0.00 C ATOM 813 CG ASP A 53 74.928 5.857 5.950 1.00 0.00 C ATOM 814 OD1 ASP A 53 74.860 7.094 6.080 1.00 0.00 O ATOM 815 OD2 ASP A 53 74.359 5.064 6.727 1.00 0.00 O ATOM 0 H ASP A 53 76.621 4.096 2.862 1.00 0.00 H new ATOM 0 HA ASP A 53 74.103 5.271 3.460 1.00 0.00 H new ATOM 0 HB2 ASP A 53 75.903 4.209 4.994 1.00 0.00 H new ATOM 0 HB3 ASP A 53 76.764 5.730 4.857 1.00 0.00 H new ATOM 820 N GLU A 54 74.523 7.827 3.527 1.00 0.00 N ATOM 821 CA GLU A 54 74.625 9.240 3.213 1.00 0.00 C ATOM 822 C GLU A 54 75.829 9.860 3.918 1.00 0.00 C ATOM 823 O GLU A 54 76.175 11.021 3.682 1.00 0.00 O ATOM 824 CB GLU A 54 73.336 9.971 3.586 1.00 0.00 C ATOM 825 CG GLU A 54 72.958 9.867 5.053 1.00 0.00 C ATOM 826 CD GLU A 54 71.690 10.629 5.367 1.00 0.00 C ATOM 827 OE1 GLU A 54 71.701 11.874 5.253 1.00 0.00 O ATOM 828 OE2 GLU A 54 70.675 9.996 5.722 1.00 0.00 O ATOM 0 H GLU A 54 73.772 7.590 4.176 1.00 0.00 H new ATOM 0 HA GLU A 54 74.771 9.344 2.138 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.441 11.024 3.324 1.00 0.00 H new ATOM 0 HB3 GLU A 54 72.519 9.573 2.984 1.00 0.00 H new ATOM 0 HG2 GLU A 54 72.826 8.818 5.320 1.00 0.00 H new ATOM 0 HG3 GLU A 54 73.773 10.252 5.666 1.00 0.00 H new ATOM 835 N THR A 55 76.457 9.083 4.797 1.00 0.00 N ATOM 836 CA THR A 55 77.735 9.466 5.376 1.00 0.00 C ATOM 837 C THR A 55 78.850 9.264 4.354 1.00 0.00 C ATOM 838 O THR A 55 79.926 9.856 4.457 1.00 0.00 O ATOM 839 CB THR A 55 78.062 8.646 6.642 1.00 0.00 C ATOM 840 OG1 THR A 55 78.115 7.248 6.326 1.00 0.00 O ATOM 841 CG2 THR A 55 77.032 8.888 7.735 1.00 0.00 C ATOM 0 H THR A 55 76.099 8.185 5.122 1.00 0.00 H new ATOM 0 HA THR A 55 77.663 10.517 5.657 1.00 0.00 H new ATOM 0 HB THR A 55 79.035 8.971 7.010 1.00 0.00 H new ATOM 0 HG1 THR A 55 79.020 6.909 6.491 1.00 0.00 H new ATOM 0 HG21 THR A 55 77.289 8.297 8.614 1.00 0.00 H new ATOM 0 HG22 THR A 55 77.023 9.946 7.999 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.045 8.595 7.376 1.00 0.00 H new ATOM 849 N GLY A 56 78.576 8.423 3.362 1.00 0.00 N ATOM 850 CA GLY A 56 79.554 8.123 2.338 1.00 0.00 C ATOM 851 C GLY A 56 80.163 6.748 2.511 1.00 0.00 C ATOM 852 O GLY A 56 80.964 6.309 1.686 1.00 0.00 O ATOM 0 H GLY A 56 77.684 7.941 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 56 79.082 8.188 1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.344 8.874 2.362 1.00 0.00 H new ATOM 856 N ASP A 57 79.777 6.059 3.576 1.00 0.00 N ATOM 857 CA ASP A 57 80.344 4.749 3.886 1.00 0.00 C ATOM 858 C ASP A 57 79.565 3.642 3.190 1.00 0.00 C ATOM 859 O ASP A 57 78.351 3.737 3.022 1.00 0.00 O ATOM 860 CB ASP A 57 80.346 4.501 5.397 1.00 0.00 C ATOM 861 CG ASP A 57 81.186 5.510 6.152 1.00 0.00 C ATOM 862 OD1 ASP A 57 82.432 5.452 6.051 1.00 0.00 O ATOM 863 OD2 ASP A 57 80.608 6.371 6.847 1.00 0.00 O ATOM 0 H ASP A 57 79.074 6.383 4.241 1.00 0.00 H new ATOM 0 HA ASP A 57 81.372 4.740 3.523 1.00 0.00 H new ATOM 0 HB2 ASP A 57 79.322 4.536 5.768 1.00 0.00 H new ATOM 0 HB3 ASP A 57 80.723 3.498 5.596 1.00 0.00 H new ATOM 868 N ILE A 58 80.265 2.588 2.796 1.00 0.00 N ATOM 869 CA ILE A 58 79.636 1.460 2.129 1.00 0.00 C ATOM 870 C ILE A 58 79.515 0.291 3.095 1.00 0.00 C ATOM 871 O ILE A 58 80.496 -0.395 3.385 1.00 0.00 O ATOM 872 CB ILE A 58 80.432 1.019 0.884 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.634 2.205 -0.065 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.714 -0.119 0.170 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.515 1.887 -1.256 1.00 0.00 C ATOM 0 H ILE A 58 81.272 2.492 2.928 1.00 0.00 H new ATOM 0 HA ILE A 58 78.646 1.777 1.803 1.00 0.00 H new ATOM 0 HB ILE A 58 81.410 0.661 1.205 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.661 2.542 -0.423 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.074 3.033 0.491 1.00 0.00 H new ATOM 0 HG21 ILE A 58 80.289 -0.419 -0.706 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.615 -0.968 0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.724 0.214 -0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.613 2.773 -1.883 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.501 1.578 -0.907 1.00 0.00 H new ATOM 0 HD13 ILE A 58 81.066 1.080 -1.835 1.00 0.00 H new ATOM 887 N THR A 59 78.315 0.076 3.604 1.00 0.00 N ATOM 888 CA THR A 59 78.090 -0.961 4.595 1.00 0.00 C ATOM 889 C THR A 59 77.173 -2.047 4.037 1.00 0.00 C ATOM 890 O THR A 59 76.266 -1.770 3.250 1.00 0.00 O ATOM 891 CB THR A 59 77.492 -0.360 5.886 1.00 0.00 C ATOM 892 OG1 THR A 59 78.249 0.798 6.267 1.00 0.00 O ATOM 893 CG2 THR A 59 77.513 -1.371 7.024 1.00 0.00 C ATOM 0 H THR A 59 77.482 0.605 3.348 1.00 0.00 H new ATOM 0 HA THR A 59 79.051 -1.414 4.840 1.00 0.00 H new ATOM 0 HB THR A 59 76.456 -0.085 5.688 1.00 0.00 H new ATOM 0 HG1 THR A 59 77.870 1.182 7.085 1.00 0.00 H new ATOM 0 HG21 THR A 59 77.086 -0.920 7.920 1.00 0.00 H new ATOM 0 HG22 THR A 59 76.927 -2.246 6.744 1.00 0.00 H new ATOM 0 HG23 THR A 59 78.541 -1.672 7.224 1.00 0.00 H new ATOM 901 N TYR A 60 77.431 -3.285 4.427 1.00 0.00 N ATOM 902 CA TYR A 60 76.669 -4.416 3.927 1.00 0.00 C ATOM 903 C TYR A 60 75.466 -4.667 4.822 1.00 0.00 C ATOM 904 O TYR A 60 75.596 -4.702 6.043 1.00 0.00 O ATOM 905 CB TYR A 60 77.551 -5.664 3.877 1.00 0.00 C ATOM 906 CG TYR A 60 78.964 -5.383 3.417 1.00 0.00 C ATOM 907 CD1 TYR A 60 79.224 -4.938 2.127 1.00 0.00 C ATOM 908 CD2 TYR A 60 80.036 -5.545 4.284 1.00 0.00 C ATOM 909 CE1 TYR A 60 80.515 -4.667 1.713 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.328 -5.274 3.880 1.00 0.00 C ATOM 911 CZ TYR A 60 81.562 -4.837 2.595 1.00 0.00 C ATOM 912 OH TYR A 60 82.847 -4.564 2.191 1.00 0.00 O ATOM 0 H TYR A 60 78.165 -3.532 5.091 1.00 0.00 H new ATOM 0 HA TYR A 60 76.322 -4.189 2.919 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.583 -6.117 4.868 1.00 0.00 H new ATOM 0 HB3 TYR A 60 77.097 -6.394 3.207 1.00 0.00 H new ATOM 0 HD1 TYR A 60 78.405 -4.802 1.437 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.856 -5.889 5.292 1.00 0.00 H new ATOM 0 HE1 TYR A 60 80.702 -4.325 0.706 1.00 0.00 H new ATOM 0 HE2 TYR A 60 82.151 -5.404 4.568 1.00 0.00 H new ATOM 0 HH TYR A 60 83.466 -4.734 2.932 1.00 0.00 H new ATOM 922 N PHE A 61 74.303 -4.829 4.213 1.00 0.00 N ATOM 923 CA PHE A 61 73.076 -5.069 4.960 1.00 0.00 C ATOM 924 C PHE A 61 72.265 -6.172 4.302 1.00 0.00 C ATOM 925 O PHE A 61 72.654 -6.708 3.261 1.00 0.00 O ATOM 926 CB PHE A 61 72.230 -3.796 5.055 1.00 0.00 C ATOM 927 CG PHE A 61 72.813 -2.740 5.951 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.725 -2.856 7.327 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.437 -1.626 5.414 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.255 -1.884 8.154 1.00 0.00 C ATOM 931 CE2 PHE A 61 73.968 -0.650 6.234 1.00 0.00 C ATOM 932 CZ PHE A 61 73.876 -0.778 7.607 1.00 0.00 C ATOM 0 H PHE A 61 74.181 -4.799 3.201 1.00 0.00 H new ATOM 0 HA PHE A 61 73.354 -5.377 5.968 1.00 0.00 H new ATOM 0 HB2 PHE A 61 72.104 -3.380 4.055 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.237 -4.059 5.419 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.236 -3.716 7.760 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.509 -1.520 4.342 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.184 -1.989 9.227 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.455 0.212 5.803 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.289 -0.015 8.251 1.00 0.00 H new ATOM 942 N LYS A 62 71.144 -6.511 4.912 1.00 0.00 N ATOM 943 CA LYS A 62 70.274 -7.540 4.386 1.00 0.00 C ATOM 944 C LYS A 62 68.870 -6.979 4.165 1.00 0.00 C ATOM 945 O LYS A 62 68.524 -5.928 4.706 1.00 0.00 O ATOM 946 CB LYS A 62 70.243 -8.735 5.343 1.00 0.00 C ATOM 947 CG LYS A 62 69.663 -9.990 4.724 1.00 0.00 C ATOM 948 CD LYS A 62 69.713 -11.173 5.671 1.00 0.00 C ATOM 949 CE LYS A 62 69.088 -12.400 5.036 1.00 0.00 C ATOM 950 NZ LYS A 62 69.798 -12.814 3.796 1.00 0.00 N ATOM 0 H LYS A 62 70.815 -6.084 5.778 1.00 0.00 H new ATOM 0 HA LYS A 62 70.659 -7.880 3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 62 71.257 -8.943 5.685 1.00 0.00 H new ATOM 0 HB3 LYS A 62 69.658 -8.470 6.224 1.00 0.00 H new ATOM 0 HG2 LYS A 62 68.629 -9.804 4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 62 70.213 -10.232 3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.748 -11.385 5.941 1.00 0.00 H new ATOM 0 HD3 LYS A 62 69.187 -10.928 6.594 1.00 0.00 H new ATOM 0 HE2 LYS A 62 69.099 -13.223 5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 62 68.043 -12.194 4.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 69.316 -13.635 3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 69.795 -12.028 3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 70.780 -13.069 4.027 1.00 0.00 H new ATOM 964 N GLU A 63 68.084 -7.682 3.357 1.00 0.00 N ATOM 965 CA GLU A 63 66.700 -7.303 3.054 1.00 0.00 C ATOM 966 C GLU A 63 65.880 -6.978 4.307 1.00 0.00 C ATOM 967 O GLU A 63 65.032 -6.083 4.290 1.00 0.00 O ATOM 968 CB GLU A 63 66.010 -8.438 2.287 1.00 0.00 C ATOM 969 CG GLU A 63 64.527 -8.198 2.044 1.00 0.00 C ATOM 970 CD GLU A 63 63.790 -9.428 1.554 1.00 0.00 C ATOM 971 OE1 GLU A 63 63.802 -10.456 2.266 1.00 0.00 O ATOM 972 OE2 GLU A 63 63.162 -9.352 0.477 1.00 0.00 O ATOM 0 H GLU A 63 68.387 -8.536 2.889 1.00 0.00 H new ATOM 0 HA GLU A 63 66.748 -6.397 2.450 1.00 0.00 H new ATOM 0 HB2 GLU A 63 66.509 -8.572 1.327 1.00 0.00 H new ATOM 0 HB3 GLU A 63 66.132 -9.367 2.843 1.00 0.00 H new ATOM 0 HG2 GLU A 63 64.066 -7.852 2.969 1.00 0.00 H new ATOM 0 HG3 GLU A 63 64.411 -7.399 1.312 1.00 0.00 H new ATOM 979 N HIS A 64 66.144 -7.698 5.391 1.00 0.00 N ATOM 980 CA HIS A 64 65.296 -7.631 6.575 1.00 0.00 C ATOM 981 C HIS A 64 65.331 -6.259 7.241 1.00 0.00 C ATOM 982 O HIS A 64 64.292 -5.707 7.609 1.00 0.00 O ATOM 983 CB HIS A 64 65.717 -8.716 7.576 1.00 0.00 C ATOM 984 CG HIS A 64 64.831 -8.800 8.784 1.00 0.00 C ATOM 985 ND1 HIS A 64 63.593 -9.403 8.763 1.00 0.00 N ATOM 986 CD2 HIS A 64 65.009 -8.355 10.052 1.00 0.00 C ATOM 987 CE1 HIS A 64 63.049 -9.324 9.964 1.00 0.00 C ATOM 988 NE2 HIS A 64 63.887 -8.693 10.764 1.00 0.00 N ATOM 0 H HIS A 64 66.937 -8.334 5.475 1.00 0.00 H new ATOM 0 HA HIS A 64 64.269 -7.802 6.252 1.00 0.00 H new ATOM 0 HB2 HIS A 64 65.720 -9.682 7.071 1.00 0.00 H new ATOM 0 HB3 HIS A 64 66.740 -8.522 7.899 1.00 0.00 H new ATOM 0 HD2 HIS A 64 65.874 -7.831 10.431 1.00 0.00 H new ATOM 0 HE1 HIS A 64 62.080 -9.711 10.244 1.00 0.00 H new ATOM 0 HE2 HIS A 64 63.727 -8.490 11.751 1.00 0.00 H new ATOM 997 N GLU A 65 66.519 -5.715 7.383 1.00 0.00 N ATOM 998 CA GLU A 65 66.707 -4.459 8.107 1.00 0.00 C ATOM 999 C GLU A 65 66.637 -3.238 7.189 1.00 0.00 C ATOM 1000 O GLU A 65 66.790 -2.104 7.651 1.00 0.00 O ATOM 1001 CB GLU A 65 68.039 -4.466 8.874 1.00 0.00 C ATOM 1002 CG GLU A 65 69.234 -4.955 8.067 1.00 0.00 C ATOM 1003 CD GLU A 65 69.443 -6.455 8.169 1.00 0.00 C ATOM 1004 OE1 GLU A 65 68.676 -7.217 7.539 1.00 0.00 O ATOM 1005 OE2 GLU A 65 70.375 -6.881 8.875 1.00 0.00 O ATOM 0 H GLU A 65 67.378 -6.118 7.008 1.00 0.00 H new ATOM 0 HA GLU A 65 65.883 -4.381 8.817 1.00 0.00 H new ATOM 0 HB2 GLU A 65 68.245 -3.456 9.227 1.00 0.00 H new ATOM 0 HB3 GLU A 65 67.931 -5.096 9.757 1.00 0.00 H new ATOM 0 HG2 GLU A 65 69.095 -4.683 7.021 1.00 0.00 H new ATOM 0 HG3 GLU A 65 70.133 -4.444 8.412 1.00 0.00 H new ATOM 1012 N LEU A 66 66.384 -3.456 5.904 1.00 0.00 N ATOM 1013 CA LEU A 66 66.342 -2.354 4.946 1.00 0.00 C ATOM 1014 C LEU A 66 64.919 -2.050 4.490 1.00 0.00 C ATOM 1015 O LEU A 66 64.150 -2.958 4.161 1.00 0.00 O ATOM 1016 CB LEU A 66 67.207 -2.670 3.726 1.00 0.00 C ATOM 1017 CG LEU A 66 68.706 -2.781 3.997 1.00 0.00 C ATOM 1018 CD1 LEU A 66 69.451 -3.123 2.717 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.238 -1.487 4.598 1.00 0.00 C ATOM 0 H LEU A 66 66.206 -4.377 5.502 1.00 0.00 H new ATOM 0 HA LEU A 66 66.733 -1.474 5.456 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.863 -3.608 3.291 1.00 0.00 H new ATOM 0 HB3 LEU A 66 67.047 -1.894 2.977 1.00 0.00 H new ATOM 0 HG LEU A 66 68.869 -3.584 4.716 1.00 0.00 H new ATOM 0 HD11 LEU A 66 70.518 -3.199 2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 66 69.089 -4.075 2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 66 69.281 -2.341 1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.307 -1.585 4.784 1.00 0.00 H new ATOM 0 HD22 LEU A 66 69.064 -0.665 3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.723 -1.283 5.537 1.00 0.00 H new ATOM 1031 N THR A 67 64.575 -0.770 4.473 1.00 0.00 N ATOM 1032 CA THR A 67 63.300 -0.322 3.941 1.00 0.00 C ATOM 1033 C THR A 67 63.531 0.676 2.805 1.00 0.00 C ATOM 1034 O THR A 67 64.110 1.744 3.016 1.00 0.00 O ATOM 1035 CB THR A 67 62.428 0.325 5.038 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.231 -0.606 6.110 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.077 0.754 4.485 1.00 0.00 C ATOM 0 H THR A 67 65.169 -0.019 4.825 1.00 0.00 H new ATOM 0 HA THR A 67 62.770 -1.194 3.559 1.00 0.00 H new ATOM 0 HB THR A 67 62.946 1.211 5.405 1.00 0.00 H new ATOM 0 HG1 THR A 67 61.679 -0.192 6.806 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.485 1.206 5.281 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.225 1.480 3.686 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.552 -0.116 4.092 1.00 0.00 H new ATOM 1045 N PRO A 68 63.103 0.326 1.584 1.00 0.00 N ATOM 1046 CA PRO A 68 63.291 1.174 0.403 1.00 0.00 C ATOM 1047 C PRO A 68 62.398 2.410 0.417 1.00 0.00 C ATOM 1048 O PRO A 68 61.243 2.354 0.849 1.00 0.00 O ATOM 1049 CB PRO A 68 62.913 0.251 -0.757 1.00 0.00 C ATOM 1050 CG PRO A 68 61.959 -0.726 -0.165 1.00 0.00 C ATOM 1051 CD PRO A 68 62.401 -0.929 1.257 1.00 0.00 C ATOM 0 HA PRO A 68 64.306 1.566 0.343 1.00 0.00 H new ATOM 0 HB2 PRO A 68 62.454 0.808 -1.573 1.00 0.00 H new ATOM 0 HB3 PRO A 68 63.790 -0.250 -1.167 1.00 0.00 H new ATOM 0 HG2 PRO A 68 60.938 -0.347 -0.206 1.00 0.00 H new ATOM 0 HG3 PRO A 68 61.972 -1.667 -0.716 1.00 0.00 H new ATOM 0 HD2 PRO A 68 61.553 -1.099 1.920 1.00 0.00 H new ATOM 0 HD3 PRO A 68 63.058 -1.793 1.353 1.00 0.00 H new ATOM 1059 N LEU A 69 62.946 3.524 -0.045 1.00 0.00 N ATOM 1060 CA LEU A 69 62.201 4.769 -0.130 1.00 0.00 C ATOM 1061 C LEU A 69 61.442 4.852 -1.445 1.00 0.00 C ATOM 1062 O LEU A 69 61.949 5.370 -2.441 1.00 0.00 O ATOM 1063 CB LEU A 69 63.139 5.968 0.010 1.00 0.00 C ATOM 1064 CG LEU A 69 63.847 6.084 1.355 1.00 0.00 C ATOM 1065 CD1 LEU A 69 64.792 7.270 1.349 1.00 0.00 C ATOM 1066 CD2 LEU A 69 62.832 6.214 2.478 1.00 0.00 C ATOM 0 H LEU A 69 63.911 3.590 -0.369 1.00 0.00 H new ATOM 0 HA LEU A 69 61.482 4.789 0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 69 63.892 5.913 -0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 69 62.566 6.879 -0.161 1.00 0.00 H new ATOM 0 HG LEU A 69 64.430 5.178 1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 69 65.292 7.342 2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 69 65.537 7.138 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 69 64.228 8.184 1.163 1.00 0.00 H new ATOM 0 HD21 LEU A 69 63.353 6.296 3.432 1.00 0.00 H new ATOM 0 HD22 LEU A 69 62.225 7.105 2.318 1.00 0.00 H new ATOM 0 HD23 LEU A 69 62.189 5.334 2.490 1.00 0.00 H new