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 Single : A 11 SER OG : rot 29:sc= 0.00671 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 176:sc= 1.15 (180deg=0.961) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HE2:sc= -2.7! C(o=-2.7!,f=-2.7!) USER MOD Single : A 43 HIS : no HD1:sc= -0.655 X(o=-0.66,f=-0.4) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0932 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 49 TYR OH : rot 171:sc= -2.21! USER MOD Single : A 52 SER OG : rot 36:sc= 0.536 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0562 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+ 172:sc= 1.24 (180deg=0.959) USER MOD Single : A 64 HIS : no HD1:sc= -0.592 K(o=-0.59,f=0.15) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 65.599 -8.404 -5.375 1.00 0.00 N ATOM 164 CA SER A 11 64.305 -7.995 -4.845 1.00 0.00 C ATOM 165 C SER A 11 64.256 -6.479 -4.886 1.00 0.00 C ATOM 166 O SER A 11 63.237 -5.872 -5.210 1.00 0.00 O ATOM 167 CB SER A 11 64.091 -8.487 -3.405 1.00 0.00 C ATOM 168 OG SER A 11 64.058 -9.902 -3.335 1.00 0.00 O ATOM 0 HA SER A 11 63.512 -8.436 -5.449 1.00 0.00 H new ATOM 0 HB2 SER A 11 64.891 -8.110 -2.769 1.00 0.00 H new ATOM 0 HB3 SER A 11 63.157 -8.081 -3.017 1.00 0.00 H new ATOM 0 HG SER A 11 64.610 -10.278 -4.052 1.00 0.00 H new ATOM 174 N TYR A 12 65.399 -5.880 -4.579 1.00 0.00 N ATOM 175 CA TYR A 12 65.560 -4.436 -4.669 1.00 0.00 C ATOM 176 C TYR A 12 66.646 -4.109 -5.690 1.00 0.00 C ATOM 177 O TYR A 12 67.712 -4.725 -5.671 1.00 0.00 O ATOM 178 CB TYR A 12 65.928 -3.833 -3.307 1.00 0.00 C ATOM 179 CG TYR A 12 64.891 -4.055 -2.225 1.00 0.00 C ATOM 180 CD1 TYR A 12 63.534 -4.076 -2.522 1.00 0.00 C ATOM 181 CD2 TYR A 12 65.275 -4.249 -0.905 1.00 0.00 C ATOM 182 CE1 TYR A 12 62.590 -4.283 -1.536 1.00 0.00 C ATOM 183 CE2 TYR A 12 64.337 -4.457 0.088 1.00 0.00 C ATOM 184 CZ TYR A 12 62.996 -4.472 -0.233 1.00 0.00 C ATOM 185 OH TYR A 12 62.059 -4.685 0.751 1.00 0.00 O ATOM 0 H TYR A 12 66.233 -6.376 -4.264 1.00 0.00 H new ATOM 0 HA TYR A 12 64.611 -4.002 -4.985 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.876 -4.259 -2.978 1.00 0.00 H new ATOM 0 HB3 TYR A 12 66.086 -2.761 -3.428 1.00 0.00 H new ATOM 0 HD1 TYR A 12 63.212 -3.928 -3.542 1.00 0.00 H new ATOM 0 HD2 TYR A 12 66.324 -4.237 -0.650 1.00 0.00 H new ATOM 0 HE1 TYR A 12 61.539 -4.297 -1.785 1.00 0.00 H new ATOM 0 HE2 TYR A 12 64.652 -4.607 1.110 1.00 0.00 H new ATOM 0 HH TYR A 12 62.510 -4.801 1.613 1.00 0.00 H new ATOM 195 N PRO A 13 66.386 -3.167 -6.611 1.00 0.00 N ATOM 196 CA PRO A 13 67.346 -2.780 -7.644 1.00 0.00 C ATOM 197 C PRO A 13 68.394 -1.790 -7.140 1.00 0.00 C ATOM 198 O PRO A 13 68.246 -1.196 -6.070 1.00 0.00 O ATOM 199 CB PRO A 13 66.480 -2.117 -8.726 1.00 0.00 C ATOM 200 CG PRO A 13 65.071 -2.136 -8.218 1.00 0.00 C ATOM 201 CD PRO A 13 65.138 -2.409 -6.742 1.00 0.00 C ATOM 0 HA PRO A 13 67.911 -3.643 -7.996 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.810 -1.095 -8.914 1.00 0.00 H new ATOM 0 HB3 PRO A 13 66.559 -2.657 -9.670 1.00 0.00 H new ATOM 0 HG2 PRO A 13 64.579 -1.183 -8.412 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.489 -2.905 -8.726 1.00 0.00 H new ATOM 0 HD2 PRO A 13 65.161 -1.487 -6.160 1.00 0.00 H new ATOM 0 HD3 PRO A 13 64.278 -2.982 -6.397 1.00 0.00 H new ATOM 209 N VAL A 14 69.455 -1.619 -7.921 1.00 0.00 N ATOM 210 CA VAL A 14 70.497 -0.654 -7.602 1.00 0.00 C ATOM 211 C VAL A 14 69.996 0.767 -7.848 1.00 0.00 C ATOM 212 O VAL A 14 69.313 1.031 -8.838 1.00 0.00 O ATOM 213 CB VAL A 14 71.778 -0.913 -8.430 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.791 0.210 -8.258 1.00 0.00 C ATOM 215 CG2 VAL A 14 72.398 -2.239 -8.035 1.00 0.00 C ATOM 0 H VAL A 14 69.615 -2.140 -8.783 1.00 0.00 H new ATOM 0 HA VAL A 14 70.746 -0.770 -6.547 1.00 0.00 H new ATOM 0 HB VAL A 14 71.493 -0.948 -9.481 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.678 -0.006 -8.854 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.351 1.151 -8.589 1.00 0.00 H new ATOM 0 HG13 VAL A 14 73.070 0.290 -7.207 1.00 0.00 H new ATOM 0 HG21 VAL A 14 73.299 -2.410 -8.625 1.00 0.00 H new ATOM 0 HG22 VAL A 14 72.656 -2.219 -6.976 1.00 0.00 H new ATOM 0 HG23 VAL A 14 71.686 -3.043 -8.220 1.00 0.00 H new ATOM 225 N GLY A 15 70.324 1.670 -6.937 1.00 0.00 N ATOM 226 CA GLY A 15 69.873 3.039 -7.058 1.00 0.00 C ATOM 227 C GLY A 15 68.700 3.322 -6.150 1.00 0.00 C ATOM 228 O GLY A 15 68.261 4.465 -6.022 1.00 0.00 O ATOM 0 H GLY A 15 70.896 1.478 -6.114 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.693 3.715 -6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.590 3.239 -8.091 1.00 0.00 H new ATOM 232 N LEU A 16 68.189 2.277 -5.521 1.00 0.00 N ATOM 233 CA LEU A 16 67.087 2.420 -4.589 1.00 0.00 C ATOM 234 C LEU A 16 67.601 2.946 -3.256 1.00 0.00 C ATOM 235 O LEU A 16 68.457 2.323 -2.619 1.00 0.00 O ATOM 236 CB LEU A 16 66.367 1.081 -4.391 1.00 0.00 C ATOM 237 CG LEU A 16 65.134 1.134 -3.483 1.00 0.00 C ATOM 238 CD1 LEU A 16 64.074 2.058 -4.068 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.569 -0.262 -3.271 1.00 0.00 C ATOM 0 H LEU A 16 68.521 1.320 -5.640 1.00 0.00 H new ATOM 0 HA LEU A 16 66.373 3.133 -5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 16 66.064 0.701 -5.367 1.00 0.00 H new ATOM 0 HB3 LEU A 16 67.075 0.364 -3.975 1.00 0.00 H new ATOM 0 HG LEU A 16 65.438 1.534 -2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.207 2.081 -3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.482 3.064 -4.166 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.773 1.691 -5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.694 -0.206 -2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 16 64.283 -0.688 -4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 16 65.325 -0.894 -2.805 1.00 0.00 H new ATOM 251 N ALA A 17 67.099 4.103 -2.856 1.00 0.00 N ATOM 252 CA ALA A 17 67.475 4.694 -1.587 1.00 0.00 C ATOM 253 C ALA A 17 66.661 4.076 -0.461 1.00 0.00 C ATOM 254 O ALA A 17 65.426 4.078 -0.488 1.00 0.00 O ATOM 255 CB ALA A 17 67.299 6.206 -1.629 1.00 0.00 C ATOM 0 H ALA A 17 66.429 4.651 -3.395 1.00 0.00 H new ATOM 0 HA ALA A 17 68.529 4.487 -1.399 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.586 6.633 -0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.929 6.624 -2.414 1.00 0.00 H new ATOM 0 HB3 ALA A 17 66.256 6.445 -1.835 1.00 0.00 H new ATOM 261 N VAL A 18 67.360 3.531 0.517 1.00 0.00 N ATOM 262 CA VAL A 18 66.726 2.837 1.621 1.00 0.00 C ATOM 263 C VAL A 18 67.285 3.341 2.944 1.00 0.00 C ATOM 264 O VAL A 18 68.461 3.687 3.034 1.00 0.00 O ATOM 265 CB VAL A 18 66.942 1.303 1.527 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.312 0.738 0.260 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.425 0.960 1.577 1.00 0.00 C ATOM 0 H VAL A 18 68.378 3.557 0.568 1.00 0.00 H new ATOM 0 HA VAL A 18 65.656 3.040 1.567 1.00 0.00 H new ATOM 0 HB VAL A 18 66.452 0.846 2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.478 -0.338 0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.241 0.940 0.265 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.765 1.208 -0.613 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.551 -0.121 1.510 1.00 0.00 H new ATOM 0 HG22 VAL A 18 68.937 1.438 0.742 1.00 0.00 H new ATOM 0 HG23 VAL A 18 68.850 1.317 2.515 1.00 0.00 H new ATOM 277 N GLU A 19 66.453 3.397 3.963 1.00 0.00 N ATOM 278 CA GLU A 19 66.915 3.772 5.283 1.00 0.00 C ATOM 279 C GLU A 19 67.243 2.521 6.072 1.00 0.00 C ATOM 280 O GLU A 19 66.454 1.572 6.100 1.00 0.00 O ATOM 281 CB GLU A 19 65.872 4.620 6.016 1.00 0.00 C ATOM 282 CG GLU A 19 65.586 5.949 5.335 1.00 0.00 C ATOM 283 CD GLU A 19 64.737 6.884 6.175 1.00 0.00 C ATOM 284 OE1 GLU A 19 65.267 7.458 7.147 1.00 0.00 O ATOM 285 OE2 GLU A 19 63.550 7.083 5.850 1.00 0.00 O ATOM 0 H GLU A 19 65.456 3.188 3.903 1.00 0.00 H new ATOM 0 HA GLU A 19 67.814 4.381 5.182 1.00 0.00 H new ATOM 0 HB2 GLU A 19 64.944 4.053 6.094 1.00 0.00 H new ATOM 0 HB3 GLU A 19 66.217 4.808 7.033 1.00 0.00 H new ATOM 0 HG2 GLU A 19 66.531 6.440 5.100 1.00 0.00 H new ATOM 0 HG3 GLU A 19 65.080 5.762 4.388 1.00 0.00 H new ATOM 292 N ILE A 20 68.421 2.501 6.675 1.00 0.00 N ATOM 293 CA ILE A 20 68.872 1.337 7.424 1.00 0.00 C ATOM 294 C ILE A 20 67.983 1.122 8.641 1.00 0.00 C ATOM 295 O ILE A 20 67.867 1.988 9.511 1.00 0.00 O ATOM 296 CB ILE A 20 70.356 1.450 7.865 1.00 0.00 C ATOM 297 CG1 ILE A 20 71.304 1.387 6.658 1.00 0.00 C ATOM 298 CG2 ILE A 20 70.702 0.343 8.847 1.00 0.00 C ATOM 299 CD1 ILE A 20 71.293 2.619 5.777 1.00 0.00 C ATOM 0 H ILE A 20 69.083 3.277 6.661 1.00 0.00 H new ATOM 0 HA ILE A 20 68.799 0.479 6.756 1.00 0.00 H new ATOM 0 HB ILE A 20 70.484 2.417 8.351 1.00 0.00 H new ATOM 0 HG12 ILE A 20 72.319 1.225 7.019 1.00 0.00 H new ATOM 0 HG13 ILE A 20 71.040 0.521 6.051 1.00 0.00 H new ATOM 0 HG21 ILE A 20 71.746 0.436 9.147 1.00 0.00 H new ATOM 0 HG22 ILE A 20 70.063 0.424 9.726 1.00 0.00 H new ATOM 0 HG23 ILE A 20 70.545 -0.626 8.373 1.00 0.00 H new ATOM 0 HD11 ILE A 20 71.992 2.483 4.952 1.00 0.00 H new ATOM 0 HD12 ILE A 20 70.290 2.774 5.380 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.589 3.489 6.364 1.00 0.00 H new ATOM 499 N ARG A 34 69.737 5.715 9.274 1.00 0.00 N ATOM 500 CA ARG A 34 70.405 6.558 8.297 1.00 0.00 C ATOM 501 C ARG A 34 69.892 6.229 6.907 1.00 0.00 C ATOM 502 O ARG A 34 69.409 5.125 6.663 1.00 0.00 O ATOM 503 CB ARG A 34 71.923 6.382 8.353 1.00 0.00 C ATOM 504 CG ARG A 34 72.504 6.498 9.752 1.00 0.00 C ATOM 505 CD ARG A 34 73.986 6.836 9.715 1.00 0.00 C ATOM 506 NE ARG A 34 74.212 8.196 9.222 1.00 0.00 N ATOM 507 CZ ARG A 34 74.464 9.240 10.013 1.00 0.00 C ATOM 508 NH1 ARG A 34 74.625 9.067 11.318 1.00 0.00 N ATOM 509 NH2 ARG A 34 74.572 10.456 9.498 1.00 0.00 N ATOM 0 HA ARG A 34 70.183 7.599 8.533 1.00 0.00 H new ATOM 0 HB2 ARG A 34 72.181 5.406 7.943 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.390 7.131 7.713 1.00 0.00 H new ATOM 0 HG2 ARG A 34 71.968 7.268 10.307 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.357 5.560 10.287 1.00 0.00 H new ATOM 0 HD2 ARG A 34 74.409 6.735 10.715 1.00 0.00 H new ATOM 0 HD3 ARG A 34 74.507 6.124 9.075 1.00 0.00 H new ATOM 0 HE ARG A 34 74.175 8.354 8.215 1.00 0.00 H new ATOM 0 HH11 ARG A 34 74.556 8.132 11.721 1.00 0.00 H new ATOM 0 HH12 ARG A 34 74.818 9.868 11.919 1.00 0.00 H new ATOM 0 HH21 ARG A 34 74.462 10.596 8.494 1.00 0.00 H new ATOM 0 HH22 ARG A 34 74.765 11.252 10.106 1.00 0.00 H new ATOM 523 N LYS A 35 69.984 7.184 5.999 1.00 0.00 N ATOM 524 CA LYS A 35 69.467 6.993 4.654 1.00 0.00 C ATOM 525 C LYS A 35 70.603 6.640 3.706 1.00 0.00 C ATOM 526 O LYS A 35 71.516 7.436 3.494 1.00 0.00 O ATOM 527 CB LYS A 35 68.730 8.246 4.155 1.00 0.00 C ATOM 528 CG LYS A 35 67.688 8.795 5.126 1.00 0.00 C ATOM 529 CD LYS A 35 68.320 9.728 6.145 1.00 0.00 C ATOM 530 CE LYS A 35 67.314 10.262 7.153 1.00 0.00 C ATOM 531 NZ LYS A 35 66.864 9.226 8.123 1.00 0.00 N ATOM 0 H LYS A 35 70.410 8.096 6.166 1.00 0.00 H new ATOM 0 HA LYS A 35 68.751 6.172 4.680 1.00 0.00 H new ATOM 0 HB2 LYS A 35 69.463 9.026 3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 35 68.240 8.012 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 35 66.916 9.328 4.571 1.00 0.00 H new ATOM 0 HG3 LYS A 35 67.197 7.969 5.641 1.00 0.00 H new ATOM 0 HD2 LYS A 35 69.113 9.199 6.674 1.00 0.00 H new ATOM 0 HD3 LYS A 35 68.787 10.565 5.625 1.00 0.00 H new ATOM 0 HE2 LYS A 35 67.759 11.094 7.698 1.00 0.00 H new ATOM 0 HE3 LYS A 35 66.448 10.656 6.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 66.233 9.660 8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 66.353 8.475 7.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 67.691 8.819 8.604 1.00 0.00 H new ATOM 545 N GLY A 36 70.543 5.443 3.150 1.00 0.00 N ATOM 546 CA GLY A 36 71.571 4.990 2.243 1.00 0.00 C ATOM 547 C GLY A 36 71.011 4.619 0.887 1.00 0.00 C ATOM 548 O GLY A 36 69.835 4.856 0.606 1.00 0.00 O ATOM 0 H GLY A 36 69.793 4.771 3.313 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.319 5.773 2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.079 4.127 2.673 1.00 0.00 H new ATOM 552 N LYS A 37 71.847 4.037 0.048 1.00 0.00 N ATOM 553 CA LYS A 37 71.446 3.660 -1.296 1.00 0.00 C ATOM 554 C LYS A 37 72.104 2.345 -1.696 1.00 0.00 C ATOM 555 O LYS A 37 73.303 2.157 -1.492 1.00 0.00 O ATOM 556 CB LYS A 37 71.831 4.771 -2.276 1.00 0.00 C ATOM 557 CG LYS A 37 71.493 4.474 -3.727 1.00 0.00 C ATOM 558 CD LYS A 37 71.898 5.629 -4.632 1.00 0.00 C ATOM 559 CE LYS A 37 73.377 5.954 -4.490 1.00 0.00 C ATOM 560 NZ LYS A 37 73.782 7.116 -5.323 1.00 0.00 N ATOM 0 H LYS A 37 72.816 3.813 0.275 1.00 0.00 H new ATOM 0 HA LYS A 37 70.365 3.522 -1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 37 71.327 5.691 -1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.902 4.954 -2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 37 72.003 3.564 -4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 37 70.423 4.290 -3.824 1.00 0.00 H new ATOM 0 HD2 LYS A 37 71.678 5.375 -5.669 1.00 0.00 H new ATOM 0 HD3 LYS A 37 71.305 6.510 -4.387 1.00 0.00 H new ATOM 0 HE2 LYS A 37 73.602 6.164 -3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 37 73.967 5.083 -4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 74.797 7.299 -5.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 73.593 6.908 -6.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 73.239 7.955 -5.035 1.00 0.00 H new ATOM 574 N ILE A 38 71.308 1.436 -2.249 1.00 0.00 N ATOM 575 CA ILE A 38 71.813 0.147 -2.707 1.00 0.00 C ATOM 576 C ILE A 38 72.613 0.325 -3.993 1.00 0.00 C ATOM 577 O ILE A 38 72.091 0.818 -4.993 1.00 0.00 O ATOM 578 CB ILE A 38 70.662 -0.851 -2.954 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.825 -1.014 -1.680 1.00 0.00 C ATOM 580 CG2 ILE A 38 71.208 -2.199 -3.415 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.601 -1.886 -1.861 1.00 0.00 C ATOM 0 H ILE A 38 70.307 1.569 -2.391 1.00 0.00 H new ATOM 0 HA ILE A 38 72.457 -0.255 -1.925 1.00 0.00 H new ATOM 0 HB ILE A 38 70.022 -0.457 -3.744 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.451 -1.441 -0.897 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.510 -0.029 -1.335 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.381 -2.888 -3.584 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.766 -2.068 -4.342 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.868 -2.605 -2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.060 -1.954 -0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 38 67.952 -1.449 -2.620 1.00 0.00 H new ATOM 0 HD13 ILE A 38 68.908 -2.883 -2.176 1.00 0.00 H new ATOM 593 N ILE A 39 73.882 -0.063 -3.956 1.00 0.00 N ATOM 594 CA ILE A 39 74.769 0.127 -5.099 1.00 0.00 C ATOM 595 C ILE A 39 75.266 -1.202 -5.672 1.00 0.00 C ATOM 596 O ILE A 39 75.904 -1.229 -6.725 1.00 0.00 O ATOM 597 CB ILE A 39 75.985 1.004 -4.729 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.711 0.426 -3.509 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.544 2.439 -4.468 1.00 0.00 C ATOM 600 CD1 ILE A 39 77.951 1.200 -3.113 1.00 0.00 C ATOM 0 H ILE A 39 74.320 -0.510 -3.150 1.00 0.00 H new ATOM 0 HA ILE A 39 74.176 0.633 -5.861 1.00 0.00 H new ATOM 0 HB ILE A 39 76.681 1.008 -5.568 1.00 0.00 H new ATOM 0 HG12 ILE A 39 76.022 0.404 -2.664 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.990 -0.606 -3.719 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.412 3.045 -4.208 1.00 0.00 H new ATOM 0 HG22 ILE A 39 75.074 2.844 -5.364 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.830 2.456 -3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.410 0.731 -2.243 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.660 1.200 -3.941 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.677 2.227 -2.870 1.00 0.00 H new ATOM 612 N GLU A 40 74.970 -2.302 -4.988 1.00 0.00 N ATOM 613 CA GLU A 40 75.430 -3.612 -5.433 1.00 0.00 C ATOM 614 C GLU A 40 74.532 -4.719 -4.885 1.00 0.00 C ATOM 615 O GLU A 40 73.960 -4.590 -3.798 1.00 0.00 O ATOM 616 CB GLU A 40 76.886 -3.835 -4.993 1.00 0.00 C ATOM 617 CG GLU A 40 77.463 -5.186 -5.390 1.00 0.00 C ATOM 618 CD GLU A 40 77.500 -5.399 -6.889 1.00 0.00 C ATOM 619 OE1 GLU A 40 76.483 -5.851 -7.459 1.00 0.00 O ATOM 620 OE2 GLU A 40 78.547 -5.128 -7.506 1.00 0.00 O ATOM 0 H GLU A 40 74.418 -2.313 -4.130 1.00 0.00 H new ATOM 0 HA GLU A 40 75.380 -3.645 -6.521 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.507 -3.048 -5.422 1.00 0.00 H new ATOM 0 HB3 GLU A 40 76.945 -3.733 -3.909 1.00 0.00 H new ATOM 0 HG2 GLU A 40 78.474 -5.274 -4.992 1.00 0.00 H new ATOM 0 HG3 GLU A 40 76.870 -5.977 -4.931 1.00 0.00 H new ATOM 627 N HIS A 41 74.410 -5.796 -5.650 1.00 0.00 N ATOM 628 CA HIS A 41 73.640 -6.961 -5.234 1.00 0.00 C ATOM 629 C HIS A 41 74.581 -8.023 -4.690 1.00 0.00 C ATOM 630 O HIS A 41 75.364 -8.607 -5.442 1.00 0.00 O ATOM 631 CB HIS A 41 72.850 -7.551 -6.408 1.00 0.00 C ATOM 632 CG HIS A 41 71.876 -6.608 -7.041 1.00 0.00 C ATOM 633 ND1 HIS A 41 70.579 -6.456 -6.603 1.00 0.00 N ATOM 634 CD2 HIS A 41 72.011 -5.781 -8.101 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.960 -5.578 -7.369 1.00 0.00 C ATOM 636 NE2 HIS A 41 70.806 -5.154 -8.285 1.00 0.00 N ATOM 0 H HIS A 41 74.839 -5.887 -6.571 1.00 0.00 H new ATOM 0 HA HIS A 41 72.937 -6.645 -4.463 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.554 -7.890 -7.168 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.309 -8.431 -6.059 1.00 0.00 H new ATOM 0 HD1 HIS A 41 70.162 -6.945 -5.811 1.00 0.00 H new ATOM 0 HD2 HIS A 41 72.903 -5.640 -8.693 1.00 0.00 H new ATOM 0 HE1 HIS A 41 68.933 -5.261 -7.263 1.00 0.00 H new ATOM 645 N LEU A 42 74.512 -8.280 -3.400 1.00 0.00 N ATOM 646 CA LEU A 42 75.431 -9.215 -2.778 1.00 0.00 C ATOM 647 C LEU A 42 74.915 -10.639 -2.883 1.00 0.00 C ATOM 648 O LEU A 42 73.850 -10.966 -2.358 1.00 0.00 O ATOM 649 CB LEU A 42 75.656 -8.856 -1.311 1.00 0.00 C ATOM 650 CG LEU A 42 76.303 -7.496 -1.068 1.00 0.00 C ATOM 651 CD1 LEU A 42 76.446 -7.248 0.420 1.00 0.00 C ATOM 652 CD2 LEU A 42 77.656 -7.413 -1.756 1.00 0.00 C ATOM 0 H LEU A 42 73.835 -7.859 -2.764 1.00 0.00 H new ATOM 0 HA LEU A 42 76.380 -9.148 -3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 42 74.696 -8.881 -0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.282 -9.625 -0.857 1.00 0.00 H new ATOM 0 HG LEU A 42 75.661 -6.724 -1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 42 76.909 -6.275 0.584 1.00 0.00 H new ATOM 0 HD12 LEU A 42 75.462 -7.265 0.888 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.071 -8.025 0.860 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.100 -6.435 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.312 -8.190 -1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.528 -7.555 -2.829 1.00 0.00 H new ATOM 664 N HIS A 43 75.662 -11.480 -3.580 1.00 0.00 N ATOM 665 CA HIS A 43 75.360 -12.901 -3.611 1.00 0.00 C ATOM 666 C HIS A 43 76.022 -13.580 -2.416 1.00 0.00 C ATOM 667 O HIS A 43 77.094 -14.172 -2.519 1.00 0.00 O ATOM 668 CB HIS A 43 75.776 -13.551 -4.946 1.00 0.00 C ATOM 669 CG HIS A 43 77.194 -13.288 -5.371 1.00 0.00 C ATOM 670 ND1 HIS A 43 78.202 -14.216 -5.243 1.00 0.00 N ATOM 671 CD2 HIS A 43 77.758 -12.203 -5.952 1.00 0.00 C ATOM 672 CE1 HIS A 43 79.325 -13.715 -5.724 1.00 0.00 C ATOM 673 NE2 HIS A 43 79.082 -12.496 -6.160 1.00 0.00 N ATOM 0 H HIS A 43 76.477 -11.205 -4.129 1.00 0.00 H new ATOM 0 HA HIS A 43 74.280 -13.033 -3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 43 75.631 -14.628 -4.868 1.00 0.00 H new ATOM 0 HB3 HIS A 43 75.107 -13.195 -5.729 1.00 0.00 H new ATOM 0 HD2 HIS A 43 77.259 -11.279 -6.205 1.00 0.00 H new ATOM 0 HE1 HIS A 43 80.280 -14.219 -5.755 1.00 0.00 H new ATOM 0 HE2 HIS A 43 79.768 -11.871 -6.584 1.00 0.00 H new ATOM 682 N SER A 44 75.380 -13.434 -1.270 1.00 0.00 N ATOM 683 CA SER A 44 75.909 -13.933 -0.015 1.00 0.00 C ATOM 684 C SER A 44 74.844 -14.766 0.694 1.00 0.00 C ATOM 685 O SER A 44 73.766 -15.000 0.147 1.00 0.00 O ATOM 686 CB SER A 44 76.348 -12.745 0.858 1.00 0.00 C ATOM 687 OG SER A 44 76.934 -13.165 2.082 1.00 0.00 O ATOM 0 H SER A 44 74.478 -12.966 -1.184 1.00 0.00 H new ATOM 0 HA SER A 44 76.775 -14.569 -0.201 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.063 -12.135 0.306 1.00 0.00 H new ATOM 0 HB3 SER A 44 75.485 -12.113 1.068 1.00 0.00 H new ATOM 0 HG SER A 44 77.200 -12.379 2.604 1.00 0.00 H new ATOM 693 N ALA A 45 75.144 -15.207 1.905 1.00 0.00 N ATOM 694 CA ALA A 45 74.197 -15.972 2.695 1.00 0.00 C ATOM 695 C ALA A 45 73.906 -15.209 3.969 1.00 0.00 C ATOM 696 O ALA A 45 73.132 -15.638 4.823 1.00 0.00 O ATOM 697 CB ALA A 45 74.751 -17.354 3.006 1.00 0.00 C ATOM 0 H ALA A 45 76.041 -15.046 2.363 1.00 0.00 H new ATOM 0 HA ALA A 45 73.273 -16.110 2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 45 74.026 -17.912 3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 45 74.944 -17.886 2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 45 75.680 -17.256 3.567 1.00 0.00 H new ATOM 703 N THR A 46 74.555 -14.062 4.077 1.00 0.00 N ATOM 704 CA THR A 46 74.448 -13.218 5.243 1.00 0.00 C ATOM 705 C THR A 46 73.864 -11.859 4.864 1.00 0.00 C ATOM 706 O THR A 46 72.942 -11.361 5.510 1.00 0.00 O ATOM 707 CB THR A 46 75.834 -13.025 5.879 1.00 0.00 C ATOM 708 OG1 THR A 46 76.490 -14.292 6.019 1.00 0.00 O ATOM 709 CG2 THR A 46 75.713 -12.373 7.236 1.00 0.00 C ATOM 0 H THR A 46 75.172 -13.693 3.353 1.00 0.00 H new ATOM 0 HA THR A 46 73.785 -13.700 5.961 1.00 0.00 H new ATOM 0 HB THR A 46 76.421 -12.378 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.373 -14.160 6.423 1.00 0.00 H new ATOM 0 HG21 THR A 46 76.705 -12.246 7.668 1.00 0.00 H new ATOM 0 HG22 THR A 46 75.236 -11.399 7.130 1.00 0.00 H new ATOM 0 HG23 THR A 46 75.110 -13.003 7.890 1.00 0.00 H new ATOM 717 N TYR A 47 74.392 -11.282 3.796 1.00 0.00 N ATOM 718 CA TYR A 47 73.971 -9.967 3.345 1.00 0.00 C ATOM 719 C TYR A 47 73.367 -10.073 1.956 1.00 0.00 C ATOM 720 O TYR A 47 73.748 -10.944 1.177 1.00 0.00 O ATOM 721 CB TYR A 47 75.160 -9.005 3.315 1.00 0.00 C ATOM 722 CG TYR A 47 75.954 -8.967 4.601 1.00 0.00 C ATOM 723 CD1 TYR A 47 75.449 -8.352 5.738 1.00 0.00 C ATOM 724 CD2 TYR A 47 77.215 -9.548 4.673 1.00 0.00 C ATOM 725 CE1 TYR A 47 76.177 -8.315 6.912 1.00 0.00 C ATOM 726 CE2 TYR A 47 77.948 -9.516 5.842 1.00 0.00 C ATOM 727 CZ TYR A 47 77.425 -8.900 6.959 1.00 0.00 C ATOM 728 OH TYR A 47 78.151 -8.869 8.125 1.00 0.00 O ATOM 0 H TYR A 47 75.119 -11.709 3.222 1.00 0.00 H new ATOM 0 HA TYR A 47 73.225 -9.581 4.040 1.00 0.00 H new ATOM 0 HB2 TYR A 47 75.824 -9.290 2.499 1.00 0.00 H new ATOM 0 HB3 TYR A 47 74.796 -8.001 3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 47 74.471 -7.895 5.705 1.00 0.00 H new ATOM 0 HD2 TYR A 47 77.628 -10.032 3.800 1.00 0.00 H new ATOM 0 HE1 TYR A 47 75.771 -7.831 7.788 1.00 0.00 H new ATOM 0 HE2 TYR A 47 78.927 -9.971 5.882 1.00 0.00 H new ATOM 0 HH TYR A 47 79.007 -9.326 7.990 1.00 0.00 H new ATOM 738 N ASP A 48 72.437 -9.189 1.650 1.00 0.00 N ATOM 739 CA ASP A 48 71.770 -9.211 0.357 1.00 0.00 C ATOM 740 C ASP A 48 72.142 -7.988 -0.476 1.00 0.00 C ATOM 741 O ASP A 48 72.190 -8.053 -1.706 1.00 0.00 O ATOM 742 CB ASP A 48 70.249 -9.267 0.534 1.00 0.00 C ATOM 743 CG ASP A 48 69.736 -10.644 0.914 1.00 0.00 C ATOM 744 OD1 ASP A 48 69.909 -11.058 2.080 1.00 0.00 O ATOM 745 OD2 ASP A 48 69.124 -11.307 0.052 1.00 0.00 O ATOM 0 H ASP A 48 72.125 -8.447 2.276 1.00 0.00 H new ATOM 0 HA ASP A 48 72.103 -10.106 -0.169 1.00 0.00 H new ATOM 0 HB2 ASP A 48 69.954 -8.553 1.303 1.00 0.00 H new ATOM 0 HB3 ASP A 48 69.771 -8.953 -0.394 1.00 0.00 H new ATOM 750 N TYR A 49 72.419 -6.871 0.189 1.00 0.00 N ATOM 751 CA TYR A 49 72.644 -5.616 -0.523 1.00 0.00 C ATOM 752 C TYR A 49 73.821 -4.845 0.052 1.00 0.00 C ATOM 753 O TYR A 49 74.081 -4.890 1.255 1.00 0.00 O ATOM 754 CB TYR A 49 71.397 -4.731 -0.452 1.00 0.00 C ATOM 755 CG TYR A 49 70.134 -5.430 -0.883 1.00 0.00 C ATOM 756 CD1 TYR A 49 69.785 -5.510 -2.223 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.297 -6.019 0.054 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.636 -6.159 -2.621 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.141 -6.671 -0.336 1.00 0.00 C ATOM 760 CZ TYR A 49 67.815 -6.736 -1.675 1.00 0.00 C ATOM 761 OH TYR A 49 66.673 -7.393 -2.071 1.00 0.00 O ATOM 0 H TYR A 49 72.493 -6.807 1.204 1.00 0.00 H new ATOM 0 HA TYR A 49 72.865 -5.873 -1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.273 -4.374 0.570 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.549 -3.853 -1.080 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.424 -5.057 -2.966 1.00 0.00 H new ATOM 0 HD2 TYR A 49 69.552 -5.968 1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.380 -6.215 -3.669 1.00 0.00 H new ATOM 0 HE2 TYR A 49 67.498 -7.126 0.403 1.00 0.00 H new ATOM 0 HH TYR A 49 66.284 -7.864 -1.305 1.00 0.00 H new ATOM 771 N ALA A 50 74.529 -4.142 -0.817 1.00 0.00 N ATOM 772 CA ALA A 50 75.572 -3.225 -0.388 1.00 0.00 C ATOM 773 C ALA A 50 75.023 -1.804 -0.400 1.00 0.00 C ATOM 774 O ALA A 50 74.687 -1.272 -1.462 1.00 0.00 O ATOM 775 CB ALA A 50 76.794 -3.335 -1.287 1.00 0.00 C ATOM 0 H ALA A 50 74.399 -4.189 -1.828 1.00 0.00 H new ATOM 0 HA ALA A 50 75.883 -3.485 0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.561 -2.639 -0.946 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.184 -4.352 -1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.514 -3.093 -2.312 1.00 0.00 H new ATOM 781 N VAL A 51 74.916 -1.202 0.774 1.00 0.00 N ATOM 782 CA VAL A 51 74.280 0.100 0.913 1.00 0.00 C ATOM 783 C VAL A 51 75.294 1.170 1.305 1.00 0.00 C ATOM 784 O VAL A 51 76.042 1.010 2.270 1.00 0.00 O ATOM 785 CB VAL A 51 73.152 0.049 1.967 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.479 1.405 2.113 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.129 -1.019 1.605 1.00 0.00 C ATOM 0 H VAL A 51 75.263 -1.596 1.649 1.00 0.00 H new ATOM 0 HA VAL A 51 73.854 0.359 -0.056 1.00 0.00 H new ATOM 0 HB VAL A 51 73.599 -0.211 2.926 1.00 0.00 H new ATOM 0 HG11 VAL A 51 71.689 1.340 2.861 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.216 2.145 2.426 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.049 1.703 1.157 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.342 -1.040 2.359 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.693 -0.791 0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.618 -1.992 1.564 1.00 0.00 H new ATOM 797 N SER A 52 75.334 2.247 0.535 1.00 0.00 N ATOM 798 CA SER A 52 76.174 3.387 0.859 1.00 0.00 C ATOM 799 C SER A 52 75.341 4.472 1.536 1.00 0.00 C ATOM 800 O SER A 52 74.430 5.034 0.920 1.00 0.00 O ATOM 801 CB SER A 52 76.824 3.937 -0.412 1.00 0.00 C ATOM 802 OG SER A 52 75.842 4.268 -1.378 1.00 0.00 O ATOM 0 H SER A 52 74.791 2.354 -0.322 1.00 0.00 H new ATOM 0 HA SER A 52 76.959 3.066 1.544 1.00 0.00 H new ATOM 0 HB2 SER A 52 77.415 4.821 -0.170 1.00 0.00 H new ATOM 0 HB3 SER A 52 77.511 3.197 -0.824 1.00 0.00 H new ATOM 0 HG SER A 52 75.050 4.630 -0.929 1.00 0.00 H new ATOM 808 N ASP A 53 75.643 4.750 2.797 1.00 0.00 N ATOM 809 CA ASP A 53 74.915 5.762 3.564 1.00 0.00 C ATOM 810 C ASP A 53 75.229 7.168 3.069 1.00 0.00 C ATOM 811 O ASP A 53 76.168 7.379 2.298 1.00 0.00 O ATOM 812 CB ASP A 53 75.260 5.672 5.055 1.00 0.00 C ATOM 813 CG ASP A 53 74.617 4.490 5.750 1.00 0.00 C ATOM 814 OD1 ASP A 53 74.707 3.365 5.227 1.00 0.00 O ATOM 815 OD2 ASP A 53 74.044 4.678 6.848 1.00 0.00 O ATOM 0 H ASP A 53 76.390 4.289 3.316 1.00 0.00 H new ATOM 0 HA ASP A 53 73.852 5.564 3.423 1.00 0.00 H new ATOM 0 HB2 ASP A 53 76.342 5.605 5.167 1.00 0.00 H new ATOM 0 HB3 ASP A 53 74.945 6.591 5.550 1.00 0.00 H new ATOM 820 N GLU A 54 74.443 8.127 3.540 1.00 0.00 N ATOM 821 CA GLU A 54 74.649 9.541 3.231 1.00 0.00 C ATOM 822 C GLU A 54 75.999 10.035 3.752 1.00 0.00 C ATOM 823 O GLU A 54 76.576 10.986 3.216 1.00 0.00 O ATOM 824 CB GLU A 54 73.506 10.382 3.820 1.00 0.00 C ATOM 825 CG GLU A 54 72.917 9.830 5.116 1.00 0.00 C ATOM 826 CD GLU A 54 73.877 9.861 6.290 1.00 0.00 C ATOM 827 OE1 GLU A 54 74.010 10.926 6.928 1.00 0.00 O ATOM 828 OE2 GLU A 54 74.497 8.817 6.588 1.00 0.00 O ATOM 0 H GLU A 54 73.643 7.949 4.148 1.00 0.00 H new ATOM 0 HA GLU A 54 74.651 9.653 2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.872 11.392 4.003 1.00 0.00 H new ATOM 0 HB3 GLU A 54 72.711 10.461 3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 54 72.027 10.404 5.372 1.00 0.00 H new ATOM 0 HG3 GLU A 54 72.596 8.802 4.949 1.00 0.00 H new ATOM 835 N THR A 55 76.495 9.385 4.794 1.00 0.00 N ATOM 836 CA THR A 55 77.801 9.696 5.354 1.00 0.00 C ATOM 837 C THR A 55 78.919 9.205 4.443 1.00 0.00 C ATOM 838 O THR A 55 80.094 9.472 4.681 1.00 0.00 O ATOM 839 CB THR A 55 77.960 9.078 6.754 1.00 0.00 C ATOM 840 OG1 THR A 55 77.219 7.854 6.828 1.00 0.00 O ATOM 841 CG2 THR A 55 77.478 10.037 7.830 1.00 0.00 C ATOM 0 H THR A 55 76.005 8.630 5.274 1.00 0.00 H new ATOM 0 HA THR A 55 77.871 10.780 5.438 1.00 0.00 H new ATOM 0 HB THR A 55 79.018 8.877 6.924 1.00 0.00 H new ATOM 0 HG1 THR A 55 77.323 7.462 7.720 1.00 0.00 H new ATOM 0 HG21 THR A 55 77.601 9.576 8.810 1.00 0.00 H new ATOM 0 HG22 THR A 55 78.061 10.957 7.786 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.425 10.267 7.667 1.00 0.00 H new ATOM 849 N GLY A 56 78.538 8.483 3.396 1.00 0.00 N ATOM 850 CA GLY A 56 79.502 8.024 2.418 1.00 0.00 C ATOM 851 C GLY A 56 80.188 6.742 2.831 1.00 0.00 C ATOM 852 O GLY A 56 81.218 6.373 2.265 1.00 0.00 O ATOM 0 H GLY A 56 77.574 8.207 3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 56 78.999 7.871 1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.253 8.799 2.263 1.00 0.00 H new ATOM 856 N ASP A 57 79.624 6.062 3.818 1.00 0.00 N ATOM 857 CA ASP A 57 80.183 4.801 4.281 1.00 0.00 C ATOM 858 C ASP A 57 79.390 3.641 3.702 1.00 0.00 C ATOM 859 O ASP A 57 78.173 3.569 3.866 1.00 0.00 O ATOM 860 CB ASP A 57 80.183 4.733 5.811 1.00 0.00 C ATOM 861 CG ASP A 57 80.846 3.473 6.333 1.00 0.00 C ATOM 862 OD1 ASP A 57 82.020 3.224 5.980 1.00 0.00 O ATOM 863 OD2 ASP A 57 80.200 2.725 7.100 1.00 0.00 O ATOM 0 H ASP A 57 78.783 6.361 4.312 1.00 0.00 H new ATOM 0 HA ASP A 57 81.216 4.734 3.939 1.00 0.00 H new ATOM 0 HB2 ASP A 57 80.700 5.605 6.211 1.00 0.00 H new ATOM 0 HB3 ASP A 57 79.156 4.777 6.174 1.00 0.00 H new ATOM 868 N ILE A 58 80.079 2.752 3.008 1.00 0.00 N ATOM 869 CA ILE A 58 79.437 1.613 2.375 1.00 0.00 C ATOM 870 C ILE A 58 79.414 0.432 3.330 1.00 0.00 C ATOM 871 O ILE A 58 80.459 -0.013 3.804 1.00 0.00 O ATOM 872 CB ILE A 58 80.165 1.201 1.076 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.272 2.397 0.126 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.437 0.043 0.401 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.039 2.101 -1.147 1.00 0.00 C ATOM 0 H ILE A 58 81.088 2.798 2.868 1.00 0.00 H new ATOM 0 HA ILE A 58 78.419 1.908 2.121 1.00 0.00 H new ATOM 0 HB ILE A 58 81.172 0.870 1.331 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.268 2.732 -0.135 1.00 0.00 H new ATOM 0 HG13 ILE A 58 80.758 3.221 0.648 1.00 0.00 H new ATOM 0 HG21 ILE A 58 79.963 -0.235 -0.512 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.408 -0.812 1.077 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.419 0.347 0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.072 2.996 -1.768 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.055 1.795 -0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 58 80.543 1.299 -1.693 1.00 0.00 H new ATOM 887 N THR A 59 78.222 -0.054 3.626 1.00 0.00 N ATOM 888 CA THR A 59 78.064 -1.186 4.521 1.00 0.00 C ATOM 889 C THR A 59 77.158 -2.236 3.886 1.00 0.00 C ATOM 890 O THR A 59 76.254 -1.912 3.114 1.00 0.00 O ATOM 891 CB THR A 59 77.484 -0.742 5.877 1.00 0.00 C ATOM 892 OG1 THR A 59 78.165 0.434 6.321 1.00 0.00 O ATOM 893 CG2 THR A 59 77.639 -1.836 6.925 1.00 0.00 C ATOM 0 H THR A 59 77.347 0.319 3.258 1.00 0.00 H new ATOM 0 HA THR A 59 79.049 -1.620 4.695 1.00 0.00 H new ATOM 0 HB THR A 59 76.422 -0.537 5.745 1.00 0.00 H new ATOM 0 HG1 THR A 59 77.797 0.719 7.183 1.00 0.00 H new ATOM 0 HG21 THR A 59 77.221 -1.495 7.872 1.00 0.00 H new ATOM 0 HG22 THR A 59 77.111 -2.731 6.597 1.00 0.00 H new ATOM 0 HG23 THR A 59 78.696 -2.066 7.057 1.00 0.00 H new ATOM 901 N TYR A 60 77.423 -3.493 4.190 1.00 0.00 N ATOM 902 CA TYR A 60 76.644 -4.589 3.647 1.00 0.00 C ATOM 903 C TYR A 60 75.477 -4.894 4.574 1.00 0.00 C ATOM 904 O TYR A 60 75.671 -5.069 5.776 1.00 0.00 O ATOM 905 CB TYR A 60 77.530 -5.826 3.484 1.00 0.00 C ATOM 906 CG TYR A 60 78.876 -5.528 2.857 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.977 -5.086 1.543 1.00 0.00 C ATOM 908 CD2 TYR A 60 80.046 -5.681 3.587 1.00 0.00 C ATOM 909 CE1 TYR A 60 80.204 -4.811 0.977 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.277 -5.404 3.028 1.00 0.00 C ATOM 911 CZ TYR A 60 81.352 -4.970 1.723 1.00 0.00 C ATOM 912 OH TYR A 60 82.577 -4.692 1.162 1.00 0.00 O ATOM 0 H TYR A 60 78.177 -3.781 4.814 1.00 0.00 H new ATOM 0 HA TYR A 60 76.255 -4.307 2.669 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.687 -6.282 4.462 1.00 0.00 H new ATOM 0 HB3 TYR A 60 77.007 -6.559 2.870 1.00 0.00 H new ATOM 0 HD1 TYR A 60 78.080 -4.956 0.956 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.992 -6.023 4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 60 80.265 -4.472 -0.047 1.00 0.00 H new ATOM 0 HE2 TYR A 60 82.178 -5.527 3.611 1.00 0.00 H new ATOM 0 HH TYR A 60 83.283 -4.855 1.822 1.00 0.00 H new ATOM 922 N PHE A 61 74.271 -4.944 4.026 1.00 0.00 N ATOM 923 CA PHE A 61 73.086 -5.178 4.833 1.00 0.00 C ATOM 924 C PHE A 61 72.240 -6.281 4.228 1.00 0.00 C ATOM 925 O PHE A 61 72.490 -6.739 3.109 1.00 0.00 O ATOM 926 CB PHE A 61 72.248 -3.901 4.959 1.00 0.00 C ATOM 927 CG PHE A 61 72.925 -2.795 5.716 1.00 0.00 C ATOM 928 CD1 PHE A 61 73.042 -2.854 7.096 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.436 -1.694 5.052 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.659 -1.837 7.796 1.00 0.00 C ATOM 931 CE2 PHE A 61 74.054 -0.675 5.746 1.00 0.00 C ATOM 932 CZ PHE A 61 74.164 -0.746 7.120 1.00 0.00 C ATOM 0 H PHE A 61 74.089 -4.826 3.029 1.00 0.00 H new ATOM 0 HA PHE A 61 73.415 -5.482 5.827 1.00 0.00 H new ATOM 0 HB2 PHE A 61 71.998 -3.543 3.960 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.308 -4.144 5.455 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.646 -3.705 7.629 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.350 -1.632 3.977 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.746 -1.895 8.871 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.451 0.177 5.215 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.645 0.052 7.665 1.00 0.00 H new ATOM 942 N LYS A 62 71.242 -6.710 4.972 1.00 0.00 N ATOM 943 CA LYS A 62 70.312 -7.699 4.489 1.00 0.00 C ATOM 944 C LYS A 62 68.949 -7.043 4.300 1.00 0.00 C ATOM 945 O LYS A 62 68.715 -5.942 4.796 1.00 0.00 O ATOM 946 CB LYS A 62 70.237 -8.878 5.464 1.00 0.00 C ATOM 947 CG LYS A 62 69.586 -10.110 4.870 1.00 0.00 C ATOM 948 CD LYS A 62 69.537 -11.266 5.852 1.00 0.00 C ATOM 949 CE LYS A 62 68.826 -12.462 5.245 1.00 0.00 C ATOM 950 NZ LYS A 62 69.469 -12.926 3.985 1.00 0.00 N ATOM 0 H LYS A 62 71.057 -6.384 5.920 1.00 0.00 H new ATOM 0 HA LYS A 62 70.649 -8.092 3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 62 71.244 -9.132 5.794 1.00 0.00 H new ATOM 0 HB3 LYS A 62 69.679 -8.573 6.349 1.00 0.00 H new ATOM 0 HG2 LYS A 62 68.573 -9.865 4.550 1.00 0.00 H new ATOM 0 HG3 LYS A 62 70.136 -10.415 3.980 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.550 -11.547 6.140 1.00 0.00 H new ATOM 0 HD3 LYS A 62 69.022 -10.955 6.761 1.00 0.00 H new ATOM 0 HE2 LYS A 62 68.815 -13.279 5.966 1.00 0.00 H new ATOM 0 HE3 LYS A 62 67.787 -12.200 5.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 69.034 -13.821 3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 69.337 -12.209 3.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 70.486 -13.073 4.148 1.00 0.00 H new ATOM 964 N GLU A 63 68.066 -7.715 3.578 1.00 0.00 N ATOM 965 CA GLU A 63 66.764 -7.152 3.219 1.00 0.00 C ATOM 966 C GLU A 63 65.928 -6.793 4.455 1.00 0.00 C ATOM 967 O GLU A 63 65.142 -5.845 4.431 1.00 0.00 O ATOM 968 CB GLU A 63 66.009 -8.151 2.344 1.00 0.00 C ATOM 969 CG GLU A 63 64.748 -7.592 1.712 1.00 0.00 C ATOM 970 CD GLU A 63 64.089 -8.580 0.777 1.00 0.00 C ATOM 971 OE1 GLU A 63 64.744 -9.000 -0.198 1.00 0.00 O ATOM 972 OE2 GLU A 63 62.915 -8.940 1.013 1.00 0.00 O ATOM 0 H GLU A 63 68.225 -8.659 3.225 1.00 0.00 H new ATOM 0 HA GLU A 63 66.936 -6.226 2.669 1.00 0.00 H new ATOM 0 HB2 GLU A 63 66.674 -8.501 1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 63 65.746 -9.020 2.947 1.00 0.00 H new ATOM 0 HG2 GLU A 63 64.044 -7.312 2.496 1.00 0.00 H new ATOM 0 HG3 GLU A 63 64.992 -6.682 1.163 1.00 0.00 H new ATOM 979 N HIS A 64 66.116 -7.540 5.533 1.00 0.00 N ATOM 980 CA HIS A 64 65.336 -7.346 6.752 1.00 0.00 C ATOM 981 C HIS A 64 65.766 -6.071 7.477 1.00 0.00 C ATOM 982 O HIS A 64 64.997 -5.482 8.241 1.00 0.00 O ATOM 983 CB HIS A 64 65.514 -8.564 7.664 1.00 0.00 C ATOM 984 CG HIS A 64 64.616 -8.580 8.863 1.00 0.00 C ATOM 985 ND1 HIS A 64 63.318 -9.036 8.820 1.00 0.00 N ATOM 986 CD2 HIS A 64 64.843 -8.219 10.149 1.00 0.00 C ATOM 987 CE1 HIS A 64 62.786 -8.957 10.026 1.00 0.00 C ATOM 988 NE2 HIS A 64 63.691 -8.465 10.854 1.00 0.00 N ATOM 0 H HIS A 64 66.805 -8.290 5.591 1.00 0.00 H new ATOM 0 HA HIS A 64 64.284 -7.240 6.487 1.00 0.00 H new ATOM 0 HB2 HIS A 64 65.336 -9.468 7.081 1.00 0.00 H new ATOM 0 HB3 HIS A 64 66.550 -8.601 8.001 1.00 0.00 H new ATOM 0 HD2 HIS A 64 65.761 -7.812 10.546 1.00 0.00 H new ATOM 0 HE1 HIS A 64 61.780 -9.246 10.291 1.00 0.00 H new ATOM 0 HE2 HIS A 64 63.556 -8.296 11.851 1.00 0.00 H new ATOM 997 N GLU A 65 66.987 -5.641 7.208 1.00 0.00 N ATOM 998 CA GLU A 65 67.588 -4.521 7.915 1.00 0.00 C ATOM 999 C GLU A 65 67.467 -3.230 7.112 1.00 0.00 C ATOM 1000 O GLU A 65 68.244 -2.295 7.307 1.00 0.00 O ATOM 1001 CB GLU A 65 69.065 -4.813 8.205 1.00 0.00 C ATOM 1002 CG GLU A 65 69.302 -5.855 9.294 1.00 0.00 C ATOM 1003 CD GLU A 65 68.620 -7.183 9.019 1.00 0.00 C ATOM 1004 OE1 GLU A 65 68.922 -7.807 7.982 1.00 0.00 O ATOM 1005 OE2 GLU A 65 67.774 -7.597 9.839 1.00 0.00 O ATOM 0 H GLU A 65 67.588 -6.056 6.496 1.00 0.00 H new ATOM 0 HA GLU A 65 67.051 -4.391 8.855 1.00 0.00 H new ATOM 0 HB2 GLU A 65 69.543 -5.152 7.286 1.00 0.00 H new ATOM 0 HB3 GLU A 65 69.556 -3.884 8.496 1.00 0.00 H new ATOM 0 HG2 GLU A 65 70.374 -6.021 9.400 1.00 0.00 H new ATOM 0 HG3 GLU A 65 68.945 -5.462 10.246 1.00 0.00 H new ATOM 1012 N LEU A 66 66.469 -3.157 6.245 1.00 0.00 N ATOM 1013 CA LEU A 66 66.297 -1.991 5.387 1.00 0.00 C ATOM 1014 C LEU A 66 64.839 -1.544 5.341 1.00 0.00 C ATOM 1015 O LEU A 66 63.926 -2.321 5.622 1.00 0.00 O ATOM 1016 CB LEU A 66 66.783 -2.299 3.966 1.00 0.00 C ATOM 1017 CG LEU A 66 68.274 -2.627 3.837 1.00 0.00 C ATOM 1018 CD1 LEU A 66 68.622 -3.010 2.405 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.120 -1.443 4.280 1.00 0.00 C ATOM 0 H LEU A 66 65.768 -3.887 6.116 1.00 0.00 H new ATOM 0 HA LEU A 66 66.893 -1.181 5.809 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.209 -3.140 3.578 1.00 0.00 H new ATOM 0 HB3 LEU A 66 66.561 -1.442 3.331 1.00 0.00 H new ATOM 0 HG LEU A 66 68.490 -3.477 4.485 1.00 0.00 H new ATOM 0 HD11 LEU A 66 69.686 -3.239 2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 66 68.043 -3.886 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 66 68.386 -2.180 1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.176 -1.694 4.182 1.00 0.00 H new ATOM 0 HD22 LEU A 66 68.892 -0.579 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.898 -1.207 5.321 1.00 0.00 H new ATOM 1031 N THR A 67 64.637 -0.274 5.023 1.00 0.00 N ATOM 1032 CA THR A 67 63.310 0.270 4.781 1.00 0.00 C ATOM 1033 C THR A 67 63.379 1.294 3.647 1.00 0.00 C ATOM 1034 O THR A 67 63.884 2.399 3.828 1.00 0.00 O ATOM 1035 CB THR A 67 62.727 0.916 6.059 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.682 -0.051 7.114 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.330 1.464 5.811 1.00 0.00 C ATOM 0 H THR A 67 65.389 0.408 4.926 1.00 0.00 H new ATOM 0 HA THR A 67 62.646 -0.546 4.493 1.00 0.00 H new ATOM 0 HB THR A 67 63.375 1.745 6.345 1.00 0.00 H new ATOM 0 HG1 THR A 67 62.313 0.363 7.922 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.947 1.912 6.728 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.370 2.220 5.027 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.671 0.653 5.500 1.00 0.00 H new ATOM 1045 N PRO A 68 62.900 0.923 2.448 1.00 0.00 N ATOM 1046 CA PRO A 68 63.009 1.759 1.243 1.00 0.00 C ATOM 1047 C PRO A 68 62.186 3.043 1.315 1.00 0.00 C ATOM 1048 O PRO A 68 61.138 3.089 1.964 1.00 0.00 O ATOM 1049 CB PRO A 68 62.477 0.856 0.119 1.00 0.00 C ATOM 1050 CG PRO A 68 62.436 -0.521 0.697 1.00 0.00 C ATOM 1051 CD PRO A 68 62.211 -0.344 2.168 1.00 0.00 C ATOM 0 HA PRO A 68 64.035 2.096 1.098 1.00 0.00 H new ATOM 0 HB2 PRO A 68 61.486 1.175 -0.205 1.00 0.00 H new ATOM 0 HB3 PRO A 68 63.126 0.895 -0.756 1.00 0.00 H new ATOM 0 HG2 PRO A 68 61.636 -1.109 0.248 1.00 0.00 H new ATOM 0 HG3 PRO A 68 63.368 -1.052 0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 68 61.150 -0.291 2.412 1.00 0.00 H new ATOM 0 HD3 PRO A 68 62.630 -1.169 2.744 1.00 0.00 H new ATOM 1059 N LEU A 69 62.672 4.080 0.639 1.00 0.00 N ATOM 1060 CA LEU A 69 61.964 5.353 0.559 1.00 0.00 C ATOM 1061 C LEU A 69 60.950 5.320 -0.588 1.00 0.00 C ATOM 1062 O LEU A 69 61.215 5.831 -1.677 1.00 0.00 O ATOM 1063 CB LEU A 69 62.953 6.507 0.339 1.00 0.00 C ATOM 1064 CG LEU A 69 64.038 6.676 1.410 1.00 0.00 C ATOM 1065 CD1 LEU A 69 65.075 7.692 0.960 1.00 0.00 C ATOM 1066 CD2 LEU A 69 63.429 7.105 2.733 1.00 0.00 C ATOM 0 H LEU A 69 63.559 4.063 0.136 1.00 0.00 H new ATOM 0 HA LEU A 69 61.439 5.513 1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 69 63.441 6.362 -0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 69 62.387 7.436 0.273 1.00 0.00 H new ATOM 0 HG LEU A 69 64.527 5.712 1.551 1.00 0.00 H new ATOM 0 HD11 LEU A 69 65.837 7.800 1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 69 65.540 7.352 0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 69 64.592 8.654 0.790 1.00 0.00 H new ATOM 0 HD21 LEU A 69 64.218 7.218 3.477 1.00 0.00 H new ATOM 0 HD22 LEU A 69 62.912 8.056 2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 69 62.719 6.349 3.069 1.00 0.00 H new