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 -128:sc= 0.568 USER MOD Set 1.2: A 46 THR OG1 : rot 99:sc= 0.605 USER MOD Single : A 11 SER OG : rot 111:sc= 1.25 USER MOD Single : A 12 TYR OH : rot -121:sc= 0.314 USER MOD Single : A 35 LYS NZ :NH3+ -168:sc= 0.358 (180deg=0.237) USER MOD Single : A 37 LYS NZ :NH3+ -126:sc= 1.19 (180deg=-0.121) USER MOD Single : A 41 HIS : no HD1:sc= 1.18 K(o=1.2,f=-3.6!) USER MOD Single : A 43 HIS : no HD1:sc= -0.226 X(o=-0.23,f=-0.012) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot -138:sc= 0.567 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00219 USER MOD Single : A 59 THR OG1 : rot 100:sc= 1.28 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -119:sc= 0.193 (180deg=-1.63!) USER MOD Single : A 64 HIS : no HD1:sc= -0.773 K(o=-0.77,f=-0.031) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 65.133 -8.244 -3.991 1.00 0.00 N ATOM 164 CA SER A 11 63.835 -7.621 -4.177 1.00 0.00 C ATOM 165 C SER A 11 63.996 -6.112 -4.354 1.00 0.00 C ATOM 166 O SER A 11 63.140 -5.441 -4.944 1.00 0.00 O ATOM 167 CB SER A 11 62.945 -7.921 -2.974 1.00 0.00 C ATOM 168 OG SER A 11 63.085 -9.275 -2.569 1.00 0.00 O ATOM 0 HA SER A 11 63.368 -8.027 -5.075 1.00 0.00 H new ATOM 0 HB2 SER A 11 63.208 -7.260 -2.148 1.00 0.00 H new ATOM 0 HB3 SER A 11 61.904 -7.718 -3.226 1.00 0.00 H new ATOM 0 HG SER A 11 63.539 -9.312 -1.702 1.00 0.00 H new ATOM 174 N TYR A 12 65.095 -5.581 -3.834 1.00 0.00 N ATOM 175 CA TYR A 12 65.394 -4.163 -3.967 1.00 0.00 C ATOM 176 C TYR A 12 66.388 -3.930 -5.100 1.00 0.00 C ATOM 177 O TYR A 12 67.446 -4.566 -5.150 1.00 0.00 O ATOM 178 CB TYR A 12 65.957 -3.592 -2.666 1.00 0.00 C ATOM 179 CG TYR A 12 64.982 -3.590 -1.509 1.00 0.00 C ATOM 180 CD1 TYR A 12 63.780 -2.893 -1.585 1.00 0.00 C ATOM 181 CD2 TYR A 12 65.275 -4.263 -0.334 1.00 0.00 C ATOM 182 CE1 TYR A 12 62.897 -2.873 -0.520 1.00 0.00 C ATOM 183 CE2 TYR A 12 64.395 -4.251 0.734 1.00 0.00 C ATOM 184 CZ TYR A 12 63.211 -3.552 0.638 1.00 0.00 C ATOM 185 OH TYR A 12 62.336 -3.532 1.705 1.00 0.00 O ATOM 0 H TYR A 12 65.794 -6.113 -3.316 1.00 0.00 H new ATOM 0 HA TYR A 12 64.460 -3.650 -4.196 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.837 -4.168 -2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 12 66.290 -2.570 -2.846 1.00 0.00 H new ATOM 0 HD1 TYR A 12 63.532 -2.359 -2.490 1.00 0.00 H new ATOM 0 HD2 TYR A 12 66.205 -4.806 -0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 12 61.967 -2.329 -0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 12 64.635 -4.788 1.640 1.00 0.00 H new ATOM 0 HH TYR A 12 62.785 -3.152 2.489 1.00 0.00 H new ATOM 195 N PRO A 13 66.057 -3.019 -6.025 1.00 0.00 N ATOM 196 CA PRO A 13 66.908 -2.706 -7.172 1.00 0.00 C ATOM 197 C PRO A 13 68.082 -1.793 -6.809 1.00 0.00 C ATOM 198 O PRO A 13 68.192 -1.320 -5.677 1.00 0.00 O ATOM 199 CB PRO A 13 65.949 -1.987 -8.119 1.00 0.00 C ATOM 200 CG PRO A 13 64.974 -1.314 -7.221 1.00 0.00 C ATOM 201 CD PRO A 13 64.810 -2.222 -6.033 1.00 0.00 C ATOM 0 HA PRO A 13 67.371 -3.599 -7.592 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.475 -1.266 -8.745 1.00 0.00 H new ATOM 0 HB3 PRO A 13 65.453 -2.689 -8.789 1.00 0.00 H new ATOM 0 HG2 PRO A 13 65.338 -0.333 -6.915 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.021 -1.157 -7.727 1.00 0.00 H new ATOM 0 HD2 PRO A 13 64.691 -1.655 -5.109 1.00 0.00 H new ATOM 0 HD3 PRO A 13 63.930 -2.857 -6.133 1.00 0.00 H new ATOM 209 N VAL A 14 68.946 -1.543 -7.779 1.00 0.00 N ATOM 210 CA VAL A 14 70.103 -0.682 -7.574 1.00 0.00 C ATOM 211 C VAL A 14 69.726 0.766 -7.872 1.00 0.00 C ATOM 212 O VAL A 14 68.986 1.039 -8.818 1.00 0.00 O ATOM 213 CB VAL A 14 71.286 -1.112 -8.470 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.499 -0.220 -8.243 1.00 0.00 C ATOM 215 CG2 VAL A 14 71.643 -2.570 -8.223 1.00 0.00 C ATOM 0 H VAL A 14 68.869 -1.925 -8.721 1.00 0.00 H new ATOM 0 HA VAL A 14 70.416 -0.773 -6.534 1.00 0.00 H new ATOM 0 HB VAL A 14 70.976 -1.002 -9.509 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.316 -0.546 -8.887 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.241 0.812 -8.479 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.810 -0.287 -7.200 1.00 0.00 H new ATOM 0 HG21 VAL A 14 72.478 -2.854 -8.863 1.00 0.00 H new ATOM 0 HG22 VAL A 14 71.925 -2.704 -7.179 1.00 0.00 H new ATOM 0 HG23 VAL A 14 70.782 -3.199 -8.450 1.00 0.00 H new ATOM 225 N GLY A 15 70.215 1.684 -7.055 1.00 0.00 N ATOM 226 CA GLY A 15 69.899 3.084 -7.248 1.00 0.00 C ATOM 227 C GLY A 15 68.716 3.514 -6.410 1.00 0.00 C ATOM 228 O GLY A 15 68.314 4.679 -6.434 1.00 0.00 O ATOM 0 H GLY A 15 70.825 1.486 -6.262 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.767 3.691 -6.990 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.684 3.266 -8.301 1.00 0.00 H new ATOM 232 N LEU A 16 68.167 2.579 -5.654 1.00 0.00 N ATOM 233 CA LEU A 16 67.033 2.863 -4.793 1.00 0.00 C ATOM 234 C LEU A 16 67.505 3.403 -3.451 1.00 0.00 C ATOM 235 O LEU A 16 68.385 2.821 -2.810 1.00 0.00 O ATOM 236 CB LEU A 16 66.188 1.600 -4.584 1.00 0.00 C ATOM 237 CG LEU A 16 64.941 1.785 -3.715 1.00 0.00 C ATOM 238 CD1 LEU A 16 63.956 2.730 -4.384 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.288 0.443 -3.427 1.00 0.00 C ATOM 0 H LEU A 16 68.490 1.612 -5.619 1.00 0.00 H new ATOM 0 HA LEU A 16 66.417 3.620 -5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 16 65.879 1.224 -5.559 1.00 0.00 H new ATOM 0 HB3 LEU A 16 66.816 0.833 -4.131 1.00 0.00 H new ATOM 0 HG LEU A 16 65.246 2.228 -2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.077 2.848 -3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.428 3.701 -4.534 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.656 2.320 -5.348 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.403 0.594 -2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 16 63.998 -0.029 -4.366 1.00 0.00 H new ATOM 0 HD23 LEU A 16 64.994 -0.199 -2.900 1.00 0.00 H new ATOM 251 N ALA A 17 66.938 4.529 -3.047 1.00 0.00 N ATOM 252 CA ALA A 17 67.218 5.095 -1.740 1.00 0.00 C ATOM 253 C ALA A 17 66.440 4.339 -0.674 1.00 0.00 C ATOM 254 O ALA A 17 65.230 4.135 -0.804 1.00 0.00 O ATOM 255 CB ALA A 17 66.859 6.571 -1.704 1.00 0.00 C ATOM 0 H ALA A 17 66.280 5.069 -3.608 1.00 0.00 H new ATOM 0 HA ALA A 17 68.285 4.999 -1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.077 6.974 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.445 7.106 -2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 17 65.797 6.693 -1.919 1.00 0.00 H new ATOM 261 N VAL A 18 67.131 3.916 0.367 1.00 0.00 N ATOM 262 CA VAL A 18 66.504 3.165 1.442 1.00 0.00 C ATOM 263 C VAL A 18 66.978 3.672 2.792 1.00 0.00 C ATOM 264 O VAL A 18 68.052 4.259 2.906 1.00 0.00 O ATOM 265 CB VAL A 18 66.805 1.650 1.349 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.184 1.046 0.101 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.304 1.392 1.379 1.00 0.00 C ATOM 0 H VAL A 18 68.130 4.079 0.493 1.00 0.00 H new ATOM 0 HA VAL A 18 65.429 3.312 1.339 1.00 0.00 H new ATOM 0 HB VAL A 18 66.357 1.167 2.218 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.411 -0.019 0.061 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.103 1.186 0.128 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.591 1.537 -0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.490 0.320 1.312 1.00 0.00 H new ATOM 0 HG22 VAL A 18 68.777 1.895 0.536 1.00 0.00 H new ATOM 0 HG23 VAL A 18 68.721 1.775 2.310 1.00 0.00 H new ATOM 277 N GLU A 19 66.168 3.461 3.809 1.00 0.00 N ATOM 278 CA GLU A 19 66.574 3.759 5.165 1.00 0.00 C ATOM 279 C GLU A 19 66.700 2.466 5.945 1.00 0.00 C ATOM 280 O GLU A 19 65.758 1.675 6.025 1.00 0.00 O ATOM 281 CB GLU A 19 65.593 4.709 5.851 1.00 0.00 C ATOM 282 CG GLU A 19 65.522 6.072 5.185 1.00 0.00 C ATOM 283 CD GLU A 19 64.846 7.112 6.049 1.00 0.00 C ATOM 284 OE1 GLU A 19 63.601 7.203 6.024 1.00 0.00 O ATOM 285 OE2 GLU A 19 65.563 7.856 6.751 1.00 0.00 O ATOM 0 H GLU A 19 65.224 3.084 3.721 1.00 0.00 H new ATOM 0 HA GLU A 19 67.540 4.263 5.135 1.00 0.00 H new ATOM 0 HB2 GLU A 19 64.600 4.259 5.851 1.00 0.00 H new ATOM 0 HB3 GLU A 19 65.886 4.835 6.893 1.00 0.00 H new ATOM 0 HG2 GLU A 19 66.531 6.407 4.944 1.00 0.00 H new ATOM 0 HG3 GLU A 19 64.982 5.983 4.242 1.00 0.00 H new ATOM 292 N ILE A 20 67.876 2.249 6.489 1.00 0.00 N ATOM 293 CA ILE A 20 68.185 1.017 7.191 1.00 0.00 C ATOM 294 C ILE A 20 67.436 0.950 8.518 1.00 0.00 C ATOM 295 O ILE A 20 67.105 1.975 9.108 1.00 0.00 O ATOM 296 CB ILE A 20 69.712 0.889 7.454 1.00 0.00 C ATOM 297 CG1 ILE A 20 70.496 0.778 6.139 1.00 0.00 C ATOM 298 CG2 ILE A 20 70.019 -0.307 8.344 1.00 0.00 C ATOM 299 CD1 ILE A 20 70.717 2.098 5.429 1.00 0.00 C ATOM 0 H ILE A 20 68.646 2.918 6.459 1.00 0.00 H new ATOM 0 HA ILE A 20 67.867 0.190 6.556 1.00 0.00 H new ATOM 0 HB ILE A 20 70.027 1.796 7.970 1.00 0.00 H new ATOM 0 HG12 ILE A 20 71.465 0.323 6.345 1.00 0.00 H new ATOM 0 HG13 ILE A 20 69.964 0.103 5.469 1.00 0.00 H new ATOM 0 HG21 ILE A 20 71.094 -0.370 8.510 1.00 0.00 H new ATOM 0 HG22 ILE A 20 69.510 -0.189 9.301 1.00 0.00 H new ATOM 0 HG23 ILE A 20 69.672 -1.220 7.859 1.00 0.00 H new ATOM 0 HD11 ILE A 20 71.278 1.927 4.510 1.00 0.00 H new ATOM 0 HD12 ILE A 20 69.754 2.547 5.188 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.278 2.771 6.078 1.00 0.00 H new ATOM 499 N ARG A 34 70.344 4.863 9.088 1.00 0.00 N ATOM 500 CA ARG A 34 70.756 5.997 8.282 1.00 0.00 C ATOM 501 C ARG A 34 70.112 5.921 6.904 1.00 0.00 C ATOM 502 O ARG A 34 69.522 4.900 6.547 1.00 0.00 O ATOM 503 CB ARG A 34 72.282 6.005 8.159 1.00 0.00 C ATOM 504 CG ARG A 34 72.988 6.009 9.506 1.00 0.00 C ATOM 505 CD ARG A 34 74.457 5.632 9.377 1.00 0.00 C ATOM 506 NE ARG A 34 74.631 4.318 8.755 1.00 0.00 N ATOM 507 CZ ARG A 34 75.267 3.284 9.313 1.00 0.00 C ATOM 508 NH1 ARG A 34 75.821 3.398 10.514 1.00 0.00 N ATOM 509 NH2 ARG A 34 75.368 2.140 8.645 1.00 0.00 N ATOM 0 HA ARG A 34 70.432 6.920 8.762 1.00 0.00 H new ATOM 0 HB2 ARG A 34 72.600 5.130 7.591 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.590 6.883 7.591 1.00 0.00 H new ATOM 0 HG2 ARG A 34 72.905 6.998 9.957 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.491 5.310 10.179 1.00 0.00 H new ATOM 0 HD2 ARG A 34 74.974 6.386 8.784 1.00 0.00 H new ATOM 0 HD3 ARG A 34 74.919 5.631 10.364 1.00 0.00 H new ATOM 0 HE ARG A 34 74.236 4.182 7.824 1.00 0.00 H new ATOM 0 HH11 ARG A 34 75.764 4.282 11.020 1.00 0.00 H new ATOM 0 HH12 ARG A 34 76.304 2.602 10.930 1.00 0.00 H new ATOM 0 HH21 ARG A 34 74.962 2.056 7.713 1.00 0.00 H new ATOM 0 HH22 ARG A 34 75.852 1.346 9.064 1.00 0.00 H new ATOM 523 N LYS A 35 70.205 6.999 6.144 1.00 0.00 N ATOM 524 CA LYS A 35 69.673 7.015 4.791 1.00 0.00 C ATOM 525 C LYS A 35 70.762 6.588 3.821 1.00 0.00 C ATOM 526 O LYS A 35 71.815 7.221 3.747 1.00 0.00 O ATOM 527 CB LYS A 35 69.166 8.413 4.436 1.00 0.00 C ATOM 528 CG LYS A 35 68.096 8.416 3.356 1.00 0.00 C ATOM 529 CD LYS A 35 67.653 9.829 2.998 1.00 0.00 C ATOM 530 CE LYS A 35 67.238 10.631 4.225 1.00 0.00 C ATOM 531 NZ LYS A 35 66.158 9.973 5.005 1.00 0.00 N ATOM 0 H LYS A 35 70.642 7.872 6.439 1.00 0.00 H new ATOM 0 HA LYS A 35 68.835 6.321 4.724 1.00 0.00 H new ATOM 0 HB2 LYS A 35 68.766 8.884 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 35 70.007 9.022 4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 35 68.479 7.919 2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 35 67.235 7.841 3.697 1.00 0.00 H new ATOM 0 HD2 LYS A 35 68.466 10.344 2.487 1.00 0.00 H new ATOM 0 HD3 LYS A 35 66.818 9.780 2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 35 68.106 10.778 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 35 66.903 11.619 3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 65.775 10.643 5.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 65.399 9.672 4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 66.543 9.142 5.499 1.00 0.00 H new ATOM 545 N GLY A 36 70.518 5.516 3.086 1.00 0.00 N ATOM 546 CA GLY A 36 71.550 4.971 2.237 1.00 0.00 C ATOM 547 C GLY A 36 71.069 4.657 0.838 1.00 0.00 C ATOM 548 O GLY A 36 69.866 4.599 0.572 1.00 0.00 O ATOM 0 H GLY A 36 69.629 5.017 3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.376 5.680 2.179 1.00 0.00 H new ATOM 0 HA3 GLY A 36 71.942 4.061 2.692 1.00 0.00 H new ATOM 552 N LYS A 37 72.023 4.449 -0.053 1.00 0.00 N ATOM 553 CA LYS A 37 71.741 4.113 -1.438 1.00 0.00 C ATOM 554 C LYS A 37 72.220 2.698 -1.744 1.00 0.00 C ATOM 555 O LYS A 37 73.399 2.387 -1.564 1.00 0.00 O ATOM 556 CB LYS A 37 72.454 5.113 -2.359 1.00 0.00 C ATOM 557 CG LYS A 37 72.340 4.796 -3.844 1.00 0.00 C ATOM 558 CD LYS A 37 70.960 5.109 -4.398 1.00 0.00 C ATOM 559 CE LYS A 37 70.689 6.603 -4.407 1.00 0.00 C ATOM 560 NZ LYS A 37 69.451 6.939 -5.159 1.00 0.00 N ATOM 0 H LYS A 37 73.018 4.509 0.164 1.00 0.00 H new ATOM 0 HA LYS A 37 70.665 4.163 -1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 37 72.045 6.107 -2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 37 73.509 5.149 -2.088 1.00 0.00 H new ATOM 0 HG2 LYS A 37 73.088 5.368 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 37 72.563 3.741 -4.006 1.00 0.00 H new ATOM 0 HD2 LYS A 37 70.876 4.717 -5.412 1.00 0.00 H new ATOM 0 HD3 LYS A 37 70.203 4.605 -3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 37 70.599 6.962 -3.382 1.00 0.00 H new ATOM 0 HE3 LYS A 37 71.537 7.123 -4.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 69.669 7.649 -5.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 69.077 6.081 -5.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 68.740 7.322 -4.504 1.00 0.00 H new ATOM 574 N ILE A 38 71.309 1.840 -2.185 1.00 0.00 N ATOM 575 CA ILE A 38 71.678 0.493 -2.613 1.00 0.00 C ATOM 576 C ILE A 38 72.446 0.576 -3.923 1.00 0.00 C ATOM 577 O ILE A 38 71.898 1.004 -4.943 1.00 0.00 O ATOM 578 CB ILE A 38 70.441 -0.412 -2.797 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.650 -0.492 -1.492 1.00 0.00 C ATOM 580 CG2 ILE A 38 70.862 -1.803 -3.256 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.377 -1.299 -1.600 1.00 0.00 C ATOM 0 H ILE A 38 70.313 2.049 -2.256 1.00 0.00 H new ATOM 0 HA ILE A 38 72.300 0.051 -1.834 1.00 0.00 H new ATOM 0 HB ILE A 38 69.801 0.021 -3.565 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.283 -0.930 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.402 0.518 -1.165 1.00 0.00 H new ATOM 0 HG21 ILE A 38 69.978 -2.428 -3.381 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.391 -1.728 -4.206 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.519 -2.249 -2.510 1.00 0.00 H new ATOM 0 HD11 ILE A 38 67.871 -1.310 -0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 38 67.723 -0.849 -2.347 1.00 0.00 H new ATOM 0 HD13 ILE A 38 68.618 -2.320 -1.896 1.00 0.00 H new ATOM 593 N ILE A 39 73.708 0.172 -3.903 1.00 0.00 N ATOM 594 CA ILE A 39 74.581 0.396 -5.050 1.00 0.00 C ATOM 595 C ILE A 39 75.082 -0.905 -5.661 1.00 0.00 C ATOM 596 O ILE A 39 75.599 -0.912 -6.781 1.00 0.00 O ATOM 597 CB ILE A 39 75.800 1.270 -4.677 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.587 0.640 -3.521 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.349 2.678 -4.315 1.00 0.00 C ATOM 600 CD1 ILE A 39 77.844 1.399 -3.152 1.00 0.00 C ATOM 0 H ILE A 39 74.148 -0.307 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 39 73.970 0.917 -5.787 1.00 0.00 H new ATOM 0 HB ILE A 39 76.460 1.329 -5.543 1.00 0.00 H new ATOM 0 HG12 ILE A 39 75.941 0.578 -2.645 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.856 -0.381 -3.791 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.218 3.283 -4.054 1.00 0.00 H new ATOM 0 HG22 ILE A 39 74.837 3.126 -5.167 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.669 2.635 -3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.346 0.893 -2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.511 1.439 -4.013 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.581 2.413 -2.849 1.00 0.00 H new ATOM 612 N GLU A 40 74.928 -2.001 -4.939 1.00 0.00 N ATOM 613 CA GLU A 40 75.465 -3.271 -5.393 1.00 0.00 C ATOM 614 C GLU A 40 74.706 -4.434 -4.760 1.00 0.00 C ATOM 615 O GLU A 40 74.288 -4.359 -3.601 1.00 0.00 O ATOM 616 CB GLU A 40 76.957 -3.341 -5.047 1.00 0.00 C ATOM 617 CG GLU A 40 77.681 -4.546 -5.622 1.00 0.00 C ATOM 618 CD GLU A 40 79.174 -4.493 -5.364 1.00 0.00 C ATOM 619 OE1 GLU A 40 79.619 -4.988 -4.312 1.00 0.00 O ATOM 620 OE2 GLU A 40 79.912 -3.952 -6.217 1.00 0.00 O ATOM 0 H GLU A 40 74.440 -2.038 -4.044 1.00 0.00 H new ATOM 0 HA GLU A 40 75.345 -3.347 -6.474 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.444 -2.435 -5.407 1.00 0.00 H new ATOM 0 HB3 GLU A 40 77.065 -3.351 -3.962 1.00 0.00 H new ATOM 0 HG2 GLU A 40 77.271 -5.457 -5.186 1.00 0.00 H new ATOM 0 HG3 GLU A 40 77.501 -4.598 -6.696 1.00 0.00 H new ATOM 627 N HIS A 41 74.495 -5.483 -5.541 1.00 0.00 N ATOM 628 CA HIS A 41 73.880 -6.704 -5.042 1.00 0.00 C ATOM 629 C HIS A 41 74.955 -7.714 -4.669 1.00 0.00 C ATOM 630 O HIS A 41 75.952 -7.861 -5.381 1.00 0.00 O ATOM 631 CB HIS A 41 72.943 -7.320 -6.088 1.00 0.00 C ATOM 632 CG HIS A 41 71.668 -6.559 -6.309 1.00 0.00 C ATOM 633 ND1 HIS A 41 70.974 -6.599 -7.494 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.946 -5.769 -5.478 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.882 -5.864 -7.390 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.837 -5.349 -6.175 1.00 0.00 N ATOM 0 H HIS A 41 74.743 -5.513 -6.530 1.00 0.00 H new ATOM 0 HA HIS A 41 73.294 -6.448 -4.160 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.476 -7.393 -7.036 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.696 -8.336 -5.782 1.00 0.00 H new ATOM 0 HD2 HIS A 41 71.195 -5.516 -4.458 1.00 0.00 H new ATOM 0 HE1 HIS A 41 69.149 -5.710 -8.168 1.00 0.00 H new ATOM 0 HE2 HIS A 41 69.102 -4.741 -5.813 1.00 0.00 H new ATOM 645 N LEU A 42 74.754 -8.396 -3.553 1.00 0.00 N ATOM 646 CA LEU A 42 75.681 -9.425 -3.104 1.00 0.00 C ATOM 647 C LEU A 42 74.985 -10.776 -3.097 1.00 0.00 C ATOM 648 O LEU A 42 73.761 -10.845 -3.149 1.00 0.00 O ATOM 649 CB LEU A 42 76.196 -9.108 -1.698 1.00 0.00 C ATOM 650 CG LEU A 42 76.926 -7.771 -1.552 1.00 0.00 C ATOM 651 CD1 LEU A 42 77.278 -7.520 -0.097 1.00 0.00 C ATOM 652 CD2 LEU A 42 78.180 -7.743 -2.411 1.00 0.00 C ATOM 0 H LEU A 42 73.953 -8.255 -2.938 1.00 0.00 H new ATOM 0 HA LEU A 42 76.527 -9.453 -3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 42 75.351 -9.118 -1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.870 -9.906 -1.388 1.00 0.00 H new ATOM 0 HG LEU A 42 76.260 -6.979 -1.894 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.797 -6.566 -0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 42 76.366 -7.494 0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.925 -8.320 0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.682 -6.783 -2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.851 -8.545 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.907 -7.881 -3.457 1.00 0.00 H new ATOM 664 N HIS A 43 75.758 -11.845 -3.029 1.00 0.00 N ATOM 665 CA HIS A 43 75.191 -13.186 -2.967 1.00 0.00 C ATOM 666 C HIS A 43 75.676 -13.892 -1.711 1.00 0.00 C ATOM 667 O HIS A 43 75.734 -15.122 -1.649 1.00 0.00 O ATOM 668 CB HIS A 43 75.532 -14.000 -4.227 1.00 0.00 C ATOM 669 CG HIS A 43 76.999 -14.162 -4.507 1.00 0.00 C ATOM 670 ND1 HIS A 43 77.601 -13.678 -5.648 1.00 0.00 N ATOM 671 CD2 HIS A 43 77.977 -14.789 -3.808 1.00 0.00 C ATOM 672 CE1 HIS A 43 78.881 -14.000 -5.639 1.00 0.00 C ATOM 673 NE2 HIS A 43 79.136 -14.675 -4.534 1.00 0.00 N ATOM 0 H HIS A 43 76.777 -11.814 -3.015 1.00 0.00 H new ATOM 0 HA HIS A 43 74.105 -13.100 -2.926 1.00 0.00 H new ATOM 0 HB2 HIS A 43 75.085 -14.990 -4.133 1.00 0.00 H new ATOM 0 HB3 HIS A 43 75.065 -13.520 -5.087 1.00 0.00 H new ATOM 0 HD2 HIS A 43 77.865 -15.286 -2.856 1.00 0.00 H new ATOM 0 HE1 HIS A 43 79.599 -13.753 -6.407 1.00 0.00 H new ATOM 0 HE2 HIS A 43 80.045 -15.050 -4.264 1.00 0.00 H new ATOM 682 N SER A 44 76.019 -13.094 -0.712 1.00 0.00 N ATOM 683 CA SER A 44 76.511 -13.607 0.551 1.00 0.00 C ATOM 684 C SER A 44 75.351 -14.135 1.390 1.00 0.00 C ATOM 685 O SER A 44 74.186 -13.856 1.110 1.00 0.00 O ATOM 686 CB SER A 44 77.257 -12.499 1.306 1.00 0.00 C ATOM 687 OG SER A 44 77.854 -12.982 2.500 1.00 0.00 O ATOM 0 H SER A 44 75.963 -12.076 -0.756 1.00 0.00 H new ATOM 0 HA SER A 44 77.201 -14.428 0.359 1.00 0.00 H new ATOM 0 HB2 SER A 44 78.027 -12.075 0.661 1.00 0.00 H new ATOM 0 HB3 SER A 44 76.563 -11.693 1.547 1.00 0.00 H new ATOM 0 HG SER A 44 77.586 -12.414 3.253 1.00 0.00 H new ATOM 693 N ALA A 45 75.677 -14.897 2.420 1.00 0.00 N ATOM 694 CA ALA A 45 74.670 -15.465 3.299 1.00 0.00 C ATOM 695 C ALA A 45 74.404 -14.523 4.457 1.00 0.00 C ATOM 696 O ALA A 45 73.372 -14.608 5.122 1.00 0.00 O ATOM 697 CB ALA A 45 75.114 -16.828 3.808 1.00 0.00 C ATOM 0 H ALA A 45 76.637 -15.137 2.669 1.00 0.00 H new ATOM 0 HA ALA A 45 73.746 -15.598 2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 45 74.347 -17.238 4.465 1.00 0.00 H new ATOM 0 HB2 ALA A 45 75.266 -17.500 2.963 1.00 0.00 H new ATOM 0 HB3 ALA A 45 76.048 -16.724 4.361 1.00 0.00 H new ATOM 703 N THR A 46 75.340 -13.613 4.683 1.00 0.00 N ATOM 704 CA THR A 46 75.222 -12.655 5.765 1.00 0.00 C ATOM 705 C THR A 46 74.440 -11.422 5.326 1.00 0.00 C ATOM 706 O THR A 46 73.563 -10.951 6.047 1.00 0.00 O ATOM 707 CB THR A 46 76.610 -12.236 6.281 1.00 0.00 C ATOM 708 OG1 THR A 46 77.479 -11.958 5.172 1.00 0.00 O ATOM 709 CG2 THR A 46 77.222 -13.325 7.153 1.00 0.00 C ATOM 0 H THR A 46 76.191 -13.520 4.128 1.00 0.00 H new ATOM 0 HA THR A 46 74.677 -13.142 6.574 1.00 0.00 H new ATOM 0 HB THR A 46 76.491 -11.338 6.887 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.512 -10.991 5.017 1.00 0.00 H new ATOM 0 HG21 THR A 46 78.202 -13.002 7.504 1.00 0.00 H new ATOM 0 HG22 THR A 46 76.574 -13.513 8.009 1.00 0.00 H new ATOM 0 HG23 THR A 46 77.328 -14.240 6.571 1.00 0.00 H new ATOM 717 N TYR A 47 74.751 -10.911 4.136 1.00 0.00 N ATOM 718 CA TYR A 47 74.109 -9.703 3.619 1.00 0.00 C ATOM 719 C TYR A 47 73.903 -9.826 2.112 1.00 0.00 C ATOM 720 O TYR A 47 74.793 -10.305 1.409 1.00 0.00 O ATOM 721 CB TYR A 47 74.960 -8.462 3.923 1.00 0.00 C ATOM 722 CG TYR A 47 75.383 -8.349 5.375 1.00 0.00 C ATOM 723 CD1 TYR A 47 74.463 -8.027 6.366 1.00 0.00 C ATOM 724 CD2 TYR A 47 76.699 -8.586 5.750 1.00 0.00 C ATOM 725 CE1 TYR A 47 74.845 -7.940 7.691 1.00 0.00 C ATOM 726 CE2 TYR A 47 77.088 -8.505 7.072 1.00 0.00 C ATOM 727 CZ TYR A 47 76.158 -8.182 8.039 1.00 0.00 C ATOM 728 OH TYR A 47 76.542 -8.109 9.360 1.00 0.00 O ATOM 0 H TYR A 47 75.446 -11.316 3.509 1.00 0.00 H new ATOM 0 HA TYR A 47 73.142 -9.592 4.110 1.00 0.00 H new ATOM 0 HB2 TYR A 47 75.851 -8.482 3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 47 74.396 -7.570 3.648 1.00 0.00 H new ATOM 0 HD1 TYR A 47 73.434 -7.842 6.096 1.00 0.00 H new ATOM 0 HD2 TYR A 47 77.430 -8.838 4.995 1.00 0.00 H new ATOM 0 HE1 TYR A 47 74.120 -7.684 8.450 1.00 0.00 H new ATOM 0 HE2 TYR A 47 78.115 -8.693 7.348 1.00 0.00 H new ATOM 0 HH TYR A 47 77.499 -8.308 9.434 1.00 0.00 H new ATOM 738 N ASP A 48 72.740 -9.401 1.616 1.00 0.00 N ATOM 739 CA ASP A 48 72.419 -9.565 0.198 1.00 0.00 C ATOM 740 C ASP A 48 72.604 -8.254 -0.565 1.00 0.00 C ATOM 741 O ASP A 48 72.613 -8.235 -1.797 1.00 0.00 O ATOM 742 CB ASP A 48 70.972 -10.045 0.033 1.00 0.00 C ATOM 743 CG ASP A 48 70.572 -11.060 1.083 1.00 0.00 C ATOM 744 OD1 ASP A 48 70.833 -12.268 0.903 1.00 0.00 O ATOM 745 OD2 ASP A 48 70.020 -10.643 2.126 1.00 0.00 O ATOM 0 H ASP A 48 72.013 -8.946 2.168 1.00 0.00 H new ATOM 0 HA ASP A 48 73.102 -10.309 -0.212 1.00 0.00 H new ATOM 0 HB2 ASP A 48 70.300 -9.188 0.087 1.00 0.00 H new ATOM 0 HB3 ASP A 48 70.849 -10.484 -0.957 1.00 0.00 H new ATOM 750 N TYR A 49 72.756 -7.155 0.164 1.00 0.00 N ATOM 751 CA TYR A 49 72.819 -5.834 -0.455 1.00 0.00 C ATOM 752 C TYR A 49 74.007 -5.034 0.064 1.00 0.00 C ATOM 753 O TYR A 49 74.458 -5.236 1.192 1.00 0.00 O ATOM 754 CB TYR A 49 71.533 -5.048 -0.178 1.00 0.00 C ATOM 755 CG TYR A 49 70.271 -5.713 -0.676 1.00 0.00 C ATOM 756 CD1 TYR A 49 69.670 -6.728 0.055 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.676 -5.321 -1.867 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.517 -7.338 -0.387 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.516 -5.922 -2.312 1.00 0.00 C ATOM 760 CZ TYR A 49 67.941 -6.929 -1.567 1.00 0.00 C ATOM 761 OH TYR A 49 66.783 -7.526 -2.007 1.00 0.00 O ATOM 0 H TYR A 49 72.838 -7.150 1.181 1.00 0.00 H new ATOM 0 HA TYR A 49 72.935 -5.985 -1.528 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.444 -4.888 0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.617 -4.065 -0.640 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.114 -7.045 0.987 1.00 0.00 H new ATOM 0 HD2 TYR A 49 70.127 -4.535 -2.454 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.068 -8.133 0.190 1.00 0.00 H new ATOM 0 HE2 TYR A 49 68.061 -5.605 -3.239 1.00 0.00 H new ATOM 0 HH TYR A 49 66.838 -7.674 -2.974 1.00 0.00 H new ATOM 771 N ALA A 50 74.501 -4.119 -0.761 1.00 0.00 N ATOM 772 CA ALA A 50 75.551 -3.204 -0.354 1.00 0.00 C ATOM 773 C ALA A 50 75.017 -1.784 -0.412 1.00 0.00 C ATOM 774 O ALA A 50 74.746 -1.254 -1.495 1.00 0.00 O ATOM 775 CB ALA A 50 76.774 -3.359 -1.245 1.00 0.00 C ATOM 0 H ALA A 50 74.186 -3.994 -1.723 1.00 0.00 H new ATOM 0 HA ALA A 50 75.857 -3.433 0.667 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.549 -2.664 -0.923 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.149 -4.380 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.501 -3.144 -2.278 1.00 0.00 H new ATOM 781 N VAL A 51 74.834 -1.184 0.748 1.00 0.00 N ATOM 782 CA VAL A 51 74.226 0.129 0.839 1.00 0.00 C ATOM 783 C VAL A 51 75.269 1.180 1.200 1.00 0.00 C ATOM 784 O VAL A 51 76.017 1.024 2.159 1.00 0.00 O ATOM 785 CB VAL A 51 73.095 0.141 1.892 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.441 1.511 1.976 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.062 -0.934 1.582 1.00 0.00 C ATOM 0 H VAL A 51 75.100 -1.588 1.646 1.00 0.00 H new ATOM 0 HA VAL A 51 73.802 0.367 -0.137 1.00 0.00 H new ATOM 0 HB VAL A 51 73.536 -0.079 2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 51 71.649 1.491 2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.187 2.254 2.258 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.017 1.772 1.006 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.274 -0.909 2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.630 -0.751 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.542 -1.913 1.591 1.00 0.00 H new ATOM 797 N SER A 52 75.331 2.236 0.412 1.00 0.00 N ATOM 798 CA SER A 52 76.209 3.345 0.711 1.00 0.00 C ATOM 799 C SER A 52 75.454 4.350 1.569 1.00 0.00 C ATOM 800 O SER A 52 74.520 5.000 1.096 1.00 0.00 O ATOM 801 CB SER A 52 76.708 4.000 -0.581 1.00 0.00 C ATOM 802 OG SER A 52 77.697 4.980 -0.313 1.00 0.00 O ATOM 0 H SER A 52 74.782 2.347 -0.441 1.00 0.00 H new ATOM 0 HA SER A 52 77.081 2.985 1.257 1.00 0.00 H new ATOM 0 HB2 SER A 52 77.119 3.237 -1.243 1.00 0.00 H new ATOM 0 HB3 SER A 52 75.870 4.460 -1.105 1.00 0.00 H new ATOM 0 HG SER A 52 77.998 5.380 -1.156 1.00 0.00 H new ATOM 808 N ASP A 53 75.841 4.449 2.831 1.00 0.00 N ATOM 809 CA ASP A 53 75.147 5.314 3.779 1.00 0.00 C ATOM 810 C ASP A 53 75.371 6.783 3.460 1.00 0.00 C ATOM 811 O ASP A 53 76.234 7.137 2.651 1.00 0.00 O ATOM 812 CB ASP A 53 75.610 5.038 5.208 1.00 0.00 C ATOM 813 CG ASP A 53 75.137 3.703 5.742 1.00 0.00 C ATOM 814 OD1 ASP A 53 74.016 3.644 6.292 1.00 0.00 O ATOM 815 OD2 ASP A 53 75.897 2.718 5.651 1.00 0.00 O ATOM 0 H ASP A 53 76.633 3.941 3.225 1.00 0.00 H new ATOM 0 HA ASP A 53 74.083 5.092 3.692 1.00 0.00 H new ATOM 0 HB2 ASP A 53 76.699 5.070 5.243 1.00 0.00 H new ATOM 0 HB3 ASP A 53 75.247 5.832 5.860 1.00 0.00 H new ATOM 820 N GLU A 54 74.602 7.637 4.126 1.00 0.00 N ATOM 821 CA GLU A 54 74.729 9.086 3.977 1.00 0.00 C ATOM 822 C GLU A 54 76.108 9.579 4.430 1.00 0.00 C ATOM 823 O GLU A 54 76.485 10.726 4.182 1.00 0.00 O ATOM 824 CB GLU A 54 73.625 9.788 4.773 1.00 0.00 C ATOM 825 CG GLU A 54 73.551 9.350 6.227 1.00 0.00 C ATOM 826 CD GLU A 54 72.397 9.988 6.967 1.00 0.00 C ATOM 827 OE1 GLU A 54 72.475 11.197 7.265 1.00 0.00 O ATOM 828 OE2 GLU A 54 71.402 9.284 7.250 1.00 0.00 O ATOM 0 H GLU A 54 73.876 7.349 4.782 1.00 0.00 H new ATOM 0 HA GLU A 54 74.623 9.329 2.920 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.789 10.865 4.735 1.00 0.00 H new ATOM 0 HB3 GLU A 54 72.665 9.595 4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 54 73.452 8.265 6.272 1.00 0.00 H new ATOM 0 HG3 GLU A 54 74.485 9.605 6.728 1.00 0.00 H new ATOM 835 N THR A 55 76.853 8.704 5.091 1.00 0.00 N ATOM 836 CA THR A 55 78.208 9.010 5.522 1.00 0.00 C ATOM 837 C THR A 55 79.180 8.932 4.348 1.00 0.00 C ATOM 838 O THR A 55 80.254 9.535 4.367 1.00 0.00 O ATOM 839 CB THR A 55 78.658 8.028 6.616 1.00 0.00 C ATOM 840 OG1 THR A 55 78.437 6.683 6.171 1.00 0.00 O ATOM 841 CG2 THR A 55 77.899 8.269 7.911 1.00 0.00 C ATOM 0 H THR A 55 76.537 7.767 5.342 1.00 0.00 H new ATOM 0 HA THR A 55 78.210 10.024 5.921 1.00 0.00 H new ATOM 0 HB THR A 55 79.719 8.186 6.807 1.00 0.00 H new ATOM 0 HG1 THR A 55 78.725 6.057 6.867 1.00 0.00 H new ATOM 0 HG21 THR A 55 78.237 7.561 8.668 1.00 0.00 H new ATOM 0 HG22 THR A 55 78.084 9.286 8.257 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.831 8.133 7.738 1.00 0.00 H new ATOM 849 N GLY A 56 78.787 8.186 3.321 1.00 0.00 N ATOM 850 CA GLY A 56 79.641 7.987 2.168 1.00 0.00 C ATOM 851 C GLY A 56 80.315 6.631 2.193 1.00 0.00 C ATOM 852 O GLY A 56 80.955 6.223 1.220 1.00 0.00 O ATOM 0 H GLY A 56 77.885 7.713 3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 56 79.050 8.082 1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.400 8.769 2.138 1.00 0.00 H new ATOM 856 N ASP A 57 80.160 5.931 3.311 1.00 0.00 N ATOM 857 CA ASP A 57 80.773 4.620 3.494 1.00 0.00 C ATOM 858 C ASP A 57 79.807 3.528 3.042 1.00 0.00 C ATOM 859 O ASP A 57 78.591 3.729 3.041 1.00 0.00 O ATOM 860 CB ASP A 57 81.168 4.425 4.966 1.00 0.00 C ATOM 861 CG ASP A 57 81.866 3.102 5.222 1.00 0.00 C ATOM 862 OD1 ASP A 57 82.968 2.888 4.680 1.00 0.00 O ATOM 863 OD2 ASP A 57 81.326 2.280 5.987 1.00 0.00 O ATOM 0 H ASP A 57 79.612 6.252 4.109 1.00 0.00 H new ATOM 0 HA ASP A 57 81.675 4.556 2.886 1.00 0.00 H new ATOM 0 HB2 ASP A 57 81.823 5.240 5.272 1.00 0.00 H new ATOM 0 HB3 ASP A 57 80.274 4.484 5.587 1.00 0.00 H new ATOM 868 N ILE A 58 80.348 2.392 2.629 1.00 0.00 N ATOM 869 CA ILE A 58 79.533 1.288 2.147 1.00 0.00 C ATOM 870 C ILE A 58 79.350 0.238 3.238 1.00 0.00 C ATOM 871 O ILE A 58 80.325 -0.344 3.722 1.00 0.00 O ATOM 872 CB ILE A 58 80.165 0.618 0.906 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.444 1.660 -0.183 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.255 -0.480 0.371 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.153 1.100 -1.399 1.00 0.00 C ATOM 0 H ILE A 58 81.352 2.210 2.618 1.00 0.00 H new ATOM 0 HA ILE A 58 78.564 1.702 1.869 1.00 0.00 H new ATOM 0 HB ILE A 58 81.112 0.167 1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.500 2.105 -0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.048 2.462 0.241 1.00 0.00 H new ATOM 0 HG21 ILE A 58 79.716 -0.941 -0.503 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.104 -1.235 1.142 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.293 -0.051 0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.315 1.897 -2.125 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.114 0.681 -1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 58 80.541 0.318 -1.849 1.00 0.00 H new ATOM 887 N THR A 59 78.105 0.011 3.623 1.00 0.00 N ATOM 888 CA THR A 59 77.780 -0.997 4.614 1.00 0.00 C ATOM 889 C THR A 59 76.914 -2.087 3.984 1.00 0.00 C ATOM 890 O THR A 59 76.034 -1.802 3.170 1.00 0.00 O ATOM 891 CB THR A 59 77.036 -0.375 5.810 1.00 0.00 C ATOM 892 OG1 THR A 59 77.650 0.869 6.175 1.00 0.00 O ATOM 893 CG2 THR A 59 77.052 -1.311 7.010 1.00 0.00 C ATOM 0 H THR A 59 77.298 0.517 3.259 1.00 0.00 H new ATOM 0 HA THR A 59 78.712 -1.432 4.974 1.00 0.00 H new ATOM 0 HB THR A 59 76.002 -0.205 5.511 1.00 0.00 H new ATOM 0 HG1 THR A 59 77.135 1.612 5.796 1.00 0.00 H new ATOM 0 HG21 THR A 59 76.520 -0.847 7.840 1.00 0.00 H new ATOM 0 HG22 THR A 59 76.565 -2.250 6.746 1.00 0.00 H new ATOM 0 HG23 THR A 59 78.083 -1.508 7.304 1.00 0.00 H new ATOM 901 N TYR A 60 77.175 -3.331 4.341 1.00 0.00 N ATOM 902 CA TYR A 60 76.427 -4.448 3.788 1.00 0.00 C ATOM 903 C TYR A 60 75.229 -4.768 4.674 1.00 0.00 C ATOM 904 O TYR A 60 75.349 -4.807 5.897 1.00 0.00 O ATOM 905 CB TYR A 60 77.331 -5.675 3.651 1.00 0.00 C ATOM 906 CG TYR A 60 78.648 -5.381 2.970 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.689 -4.809 1.704 1.00 0.00 C ATOM 908 CD2 TYR A 60 79.852 -5.668 3.600 1.00 0.00 C ATOM 909 CE1 TYR A 60 79.893 -4.534 1.086 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.059 -5.394 2.989 1.00 0.00 C ATOM 911 CZ TYR A 60 81.074 -4.827 1.732 1.00 0.00 C ATOM 912 OH TYR A 60 82.277 -4.551 1.123 1.00 0.00 O ATOM 0 H TYR A 60 77.898 -3.595 5.010 1.00 0.00 H new ATOM 0 HA TYR A 60 76.065 -4.172 2.798 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.527 -6.084 4.642 1.00 0.00 H new ATOM 0 HB3 TYR A 60 76.803 -6.444 3.087 1.00 0.00 H new ATOM 0 HD1 TYR A 60 77.765 -4.576 1.196 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.844 -6.113 4.584 1.00 0.00 H new ATOM 0 HE1 TYR A 60 79.909 -4.091 0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 60 81.987 -5.622 3.493 1.00 0.00 H new ATOM 0 HH TYR A 60 83.012 -4.818 1.714 1.00 0.00 H new ATOM 922 N PHE A 61 74.076 -4.984 4.053 1.00 0.00 N ATOM 923 CA PHE A 61 72.847 -5.255 4.793 1.00 0.00 C ATOM 924 C PHE A 61 72.020 -6.333 4.107 1.00 0.00 C ATOM 925 O PHE A 61 72.287 -6.711 2.964 1.00 0.00 O ATOM 926 CB PHE A 61 71.991 -3.988 4.914 1.00 0.00 C ATOM 927 CG PHE A 61 72.596 -2.895 5.747 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.646 -3.007 7.128 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.098 -1.749 5.151 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.190 -2.000 7.897 1.00 0.00 C ATOM 931 CE2 PHE A 61 73.641 -0.738 5.917 1.00 0.00 C ATOM 932 CZ PHE A 61 73.687 -0.863 7.292 1.00 0.00 C ATOM 0 H PHE A 61 73.965 -4.977 3.039 1.00 0.00 H new ATOM 0 HA PHE A 61 73.140 -5.598 5.785 1.00 0.00 H new ATOM 0 HB2 PHE A 61 71.800 -3.599 3.914 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.025 -4.259 5.341 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.255 -3.893 7.607 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.064 -1.646 4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.227 -2.101 8.972 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.030 0.151 5.442 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.111 -0.072 7.893 1.00 0.00 H new ATOM 942 N LYS A 62 71.020 -6.830 4.818 1.00 0.00 N ATOM 943 CA LYS A 62 70.016 -7.701 4.229 1.00 0.00 C ATOM 944 C LYS A 62 68.732 -6.921 4.041 1.00 0.00 C ATOM 945 O LYS A 62 68.488 -5.955 4.766 1.00 0.00 O ATOM 946 CB LYS A 62 69.746 -8.923 5.108 1.00 0.00 C ATOM 947 CG LYS A 62 70.753 -10.041 4.919 1.00 0.00 C ATOM 948 CD LYS A 62 70.290 -11.331 5.578 1.00 0.00 C ATOM 949 CE LYS A 62 71.016 -12.538 5.003 1.00 0.00 C ATOM 950 NZ LYS A 62 70.643 -12.784 3.584 1.00 0.00 N ATOM 0 H LYS A 62 70.882 -6.643 5.811 1.00 0.00 H new ATOM 0 HA LYS A 62 70.391 -8.055 3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 62 69.749 -8.616 6.154 1.00 0.00 H new ATOM 0 HB3 LYS A 62 68.748 -9.303 4.890 1.00 0.00 H new ATOM 0 HG2 LYS A 62 70.911 -10.212 3.854 1.00 0.00 H new ATOM 0 HG3 LYS A 62 71.713 -9.741 5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.466 -11.276 6.652 1.00 0.00 H new ATOM 0 HD3 LYS A 62 69.216 -11.449 5.436 1.00 0.00 H new ATOM 0 HE2 LYS A 62 72.092 -12.382 5.074 1.00 0.00 H new ATOM 0 HE3 LYS A 62 70.782 -13.420 5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 70.207 -13.724 3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 69.966 -12.058 3.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 71.495 -12.742 2.989 1.00 0.00 H new ATOM 964 N GLU A 63 67.907 -7.335 3.087 1.00 0.00 N ATOM 965 CA GLU A 63 66.649 -6.623 2.821 1.00 0.00 C ATOM 966 C GLU A 63 65.715 -6.656 4.032 1.00 0.00 C ATOM 967 O GLU A 63 64.789 -5.851 4.133 1.00 0.00 O ATOM 968 CB GLU A 63 65.927 -7.167 1.583 1.00 0.00 C ATOM 969 CG GLU A 63 65.355 -8.567 1.724 1.00 0.00 C ATOM 970 CD GLU A 63 64.362 -8.877 0.620 1.00 0.00 C ATOM 971 OE1 GLU A 63 64.772 -8.916 -0.560 1.00 0.00 O ATOM 972 OE2 GLU A 63 63.158 -9.048 0.922 1.00 0.00 O ATOM 0 H GLU A 63 68.076 -8.145 2.490 1.00 0.00 H new ATOM 0 HA GLU A 63 66.921 -5.586 2.622 1.00 0.00 H new ATOM 0 HB2 GLU A 63 65.115 -6.485 1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 63 66.624 -7.160 0.745 1.00 0.00 H new ATOM 0 HG2 GLU A 63 66.165 -9.296 1.701 1.00 0.00 H new ATOM 0 HG3 GLU A 63 64.865 -8.665 2.693 1.00 0.00 H new ATOM 979 N HIS A 64 65.975 -7.582 4.951 1.00 0.00 N ATOM 980 CA HIS A 64 65.234 -7.666 6.209 1.00 0.00 C ATOM 981 C HIS A 64 65.292 -6.333 6.958 1.00 0.00 C ATOM 982 O HIS A 64 64.331 -5.932 7.608 1.00 0.00 O ATOM 983 CB HIS A 64 65.819 -8.797 7.078 1.00 0.00 C ATOM 984 CG HIS A 64 65.173 -8.964 8.430 1.00 0.00 C ATOM 985 ND1 HIS A 64 64.390 -10.048 8.765 1.00 0.00 N ATOM 986 CD2 HIS A 64 65.220 -8.186 9.541 1.00 0.00 C ATOM 987 CE1 HIS A 64 63.986 -9.928 10.015 1.00 0.00 C ATOM 988 NE2 HIS A 64 64.475 -8.808 10.510 1.00 0.00 N ATOM 0 H HIS A 64 66.700 -8.292 4.847 1.00 0.00 H new ATOM 0 HA HIS A 64 64.189 -7.886 5.991 1.00 0.00 H new ATOM 0 HB2 HIS A 64 65.731 -9.736 6.532 1.00 0.00 H new ATOM 0 HB3 HIS A 64 66.883 -8.610 7.222 1.00 0.00 H new ATOM 0 HD2 HIS A 64 65.747 -7.249 9.643 1.00 0.00 H new ATOM 0 HE1 HIS A 64 63.359 -10.630 10.545 1.00 0.00 H new ATOM 0 HE2 HIS A 64 64.324 -8.461 11.457 1.00 0.00 H new ATOM 997 N GLU A 65 66.418 -5.644 6.841 1.00 0.00 N ATOM 998 CA GLU A 65 66.654 -4.425 7.602 1.00 0.00 C ATOM 999 C GLU A 65 66.734 -3.202 6.689 1.00 0.00 C ATOM 1000 O GLU A 65 67.389 -2.213 7.018 1.00 0.00 O ATOM 1001 CB GLU A 65 67.943 -4.574 8.412 1.00 0.00 C ATOM 1002 CG GLU A 65 67.881 -5.711 9.420 1.00 0.00 C ATOM 1003 CD GLU A 65 69.233 -6.069 9.995 1.00 0.00 C ATOM 1004 OE1 GLU A 65 69.812 -5.246 10.733 1.00 0.00 O ATOM 1005 OE2 GLU A 65 69.711 -7.190 9.727 1.00 0.00 O ATOM 0 H GLU A 65 67.185 -5.910 6.224 1.00 0.00 H new ATOM 0 HA GLU A 65 65.814 -4.271 8.279 1.00 0.00 H new ATOM 0 HB2 GLU A 65 68.777 -4.744 7.731 1.00 0.00 H new ATOM 0 HB3 GLU A 65 68.146 -3.641 8.937 1.00 0.00 H new ATOM 0 HG2 GLU A 65 67.210 -5.432 10.232 1.00 0.00 H new ATOM 0 HG3 GLU A 65 67.452 -6.591 8.940 1.00 0.00 H new ATOM 1012 N LEU A 66 66.049 -3.263 5.551 1.00 0.00 N ATOM 1013 CA LEU A 66 66.048 -2.158 4.598 1.00 0.00 C ATOM 1014 C LEU A 66 64.628 -1.665 4.331 1.00 0.00 C ATOM 1015 O LEU A 66 63.778 -2.419 3.852 1.00 0.00 O ATOM 1016 CB LEU A 66 66.701 -2.584 3.280 1.00 0.00 C ATOM 1017 CG LEU A 66 68.188 -2.922 3.368 1.00 0.00 C ATOM 1018 CD1 LEU A 66 68.702 -3.400 2.020 1.00 0.00 C ATOM 1019 CD2 LEU A 66 68.982 -1.716 3.848 1.00 0.00 C ATOM 0 H LEU A 66 65.488 -4.066 5.266 1.00 0.00 H new ATOM 0 HA LEU A 66 66.624 -1.342 5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.170 -3.454 2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 66 66.570 -1.783 2.553 1.00 0.00 H new ATOM 0 HG LEU A 66 68.319 -3.727 4.092 1.00 0.00 H new ATOM 0 HD11 LEU A 66 69.763 -3.637 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 66 68.153 -4.291 1.716 1.00 0.00 H new ATOM 0 HD13 LEU A 66 68.560 -2.615 1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.039 -1.975 3.905 1.00 0.00 H new ATOM 0 HD22 LEU A 66 68.848 -0.890 3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.629 -1.417 4.835 1.00 0.00 H new ATOM 1031 N THR A 67 64.374 -0.404 4.655 1.00 0.00 N ATOM 1032 CA THR A 67 63.084 0.218 4.385 1.00 0.00 C ATOM 1033 C THR A 67 63.162 1.064 3.113 1.00 0.00 C ATOM 1034 O THR A 67 63.951 2.006 3.037 1.00 0.00 O ATOM 1035 CB THR A 67 62.640 1.109 5.563 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.601 0.339 6.772 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.266 1.714 5.301 1.00 0.00 C ATOM 0 H THR A 67 65.049 0.212 5.108 1.00 0.00 H new ATOM 0 HA THR A 67 62.351 -0.578 4.252 1.00 0.00 H new ATOM 0 HB THR A 67 63.363 1.918 5.667 1.00 0.00 H new ATOM 0 HG1 THR A 67 62.320 0.912 7.516 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.976 2.338 6.146 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.303 2.322 4.397 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.535 0.915 5.172 1.00 0.00 H new ATOM 1045 N PRO A 68 62.353 0.730 2.096 1.00 0.00 N ATOM 1046 CA PRO A 68 62.363 1.444 0.819 1.00 0.00 C ATOM 1047 C PRO A 68 61.738 2.833 0.918 1.00 0.00 C ATOM 1048 O PRO A 68 60.722 3.026 1.593 1.00 0.00 O ATOM 1049 CB PRO A 68 61.528 0.546 -0.094 1.00 0.00 C ATOM 1050 CG PRO A 68 60.603 -0.172 0.827 1.00 0.00 C ATOM 1051 CD PRO A 68 61.361 -0.362 2.114 1.00 0.00 C ATOM 0 HA PRO A 68 63.377 1.618 0.460 1.00 0.00 H new ATOM 0 HB2 PRO A 68 60.978 1.132 -0.831 1.00 0.00 H new ATOM 0 HB3 PRO A 68 62.157 -0.152 -0.647 1.00 0.00 H new ATOM 0 HG2 PRO A 68 59.692 0.404 0.992 1.00 0.00 H new ATOM 0 HG3 PRO A 68 60.301 -1.131 0.407 1.00 0.00 H new ATOM 0 HD2 PRO A 68 60.704 -0.292 2.981 1.00 0.00 H new ATOM 0 HD3 PRO A 68 61.841 -1.340 2.156 1.00 0.00 H new ATOM 1059 N LEU A 69 62.358 3.797 0.252 1.00 0.00 N ATOM 1060 CA LEU A 69 61.822 5.147 0.186 1.00 0.00 C ATOM 1061 C LEU A 69 61.072 5.346 -1.125 1.00 0.00 C ATOM 1062 O LEU A 69 61.227 4.563 -2.062 1.00 0.00 O ATOM 1063 CB LEU A 69 62.945 6.182 0.303 1.00 0.00 C ATOM 1064 CG LEU A 69 63.701 6.174 1.633 1.00 0.00 C ATOM 1065 CD1 LEU A 69 64.858 7.161 1.596 1.00 0.00 C ATOM 1066 CD2 LEU A 69 62.762 6.500 2.783 1.00 0.00 C ATOM 0 H LEU A 69 63.236 3.667 -0.251 1.00 0.00 H new ATOM 0 HA LEU A 69 61.134 5.285 1.020 1.00 0.00 H new ATOM 0 HB2 LEU A 69 63.659 6.013 -0.503 1.00 0.00 H new ATOM 0 HB3 LEU A 69 62.520 7.174 0.150 1.00 0.00 H new ATOM 0 HG LEU A 69 64.105 5.174 1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 69 65.384 7.141 2.551 1.00 0.00 H new ATOM 0 HD12 LEU A 69 65.546 6.885 0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 69 64.474 8.165 1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 69 63.318 6.490 3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 69 62.328 7.488 2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 69 61.966 5.757 2.825 1.00 0.00 H new