USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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 699 SER OG : rot 70:sc= 1.24 USER MOD Single : A 701 MET CE :methyl 156:sc= -0.189 (180deg=-1.22) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 75:sc= 0.269 USER MOD Single : A 722 HIS : no HE2:sc= 0.839 K(o=0.84,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.260 -7.399 -16.282 1.00 1.00 N ATOM 151 CA VAL A 695 34.566 -6.161 -15.953 1.00 1.00 C ATOM 152 C VAL A 695 33.630 -6.373 -14.771 1.00 1.00 C ATOM 153 O VAL A 695 33.574 -5.552 -13.856 1.00 1.00 O ATOM 154 CB VAL A 695 33.758 -5.670 -17.156 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.909 -4.470 -16.737 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.701 -5.249 -18.290 1.00 1.00 C ATOM 0 HA VAL A 695 35.313 -5.412 -15.689 1.00 1.00 H new ATOM 0 HB VAL A 695 33.116 -6.478 -17.507 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.332 -4.117 -17.591 1.00 1.00 H new ATOM 0 HG12 VAL A 695 32.230 -4.766 -15.937 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.559 -3.670 -16.383 1.00 1.00 H new ATOM 0 HG21 VAL A 695 34.115 -4.901 -19.141 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.350 -4.445 -17.944 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.309 -6.101 -18.593 1.00 1.00 H new ATOM 166 N VAL A 696 32.898 -7.482 -14.799 1.00 1.00 N ATOM 167 CA VAL A 696 31.959 -7.809 -13.731 1.00 1.00 C ATOM 168 C VAL A 696 32.689 -8.153 -12.439 1.00 1.00 C ATOM 169 O VAL A 696 32.280 -7.712 -11.364 1.00 1.00 O ATOM 170 CB VAL A 696 31.071 -8.984 -14.153 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.206 -9.430 -12.971 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.158 -8.548 -15.301 1.00 1.00 C ATOM 0 H VAL A 696 32.937 -8.170 -15.551 1.00 1.00 H new ATOM 0 HA VAL A 696 31.339 -6.931 -13.549 1.00 1.00 H new ATOM 0 HB VAL A 696 31.704 -9.811 -14.476 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.576 -10.266 -13.276 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.848 -9.741 -12.147 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.577 -8.601 -12.647 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.526 -9.384 -15.601 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.531 -7.719 -14.973 1.00 1.00 H new ATOM 0 HG23 VAL A 696 30.765 -8.230 -16.148 1.00 1.00 H new ATOM 182 N LEU A 697 33.770 -8.926 -12.528 1.00 1.00 N ATOM 183 CA LEU A 697 34.512 -9.281 -11.326 1.00 1.00 C ATOM 184 C LEU A 697 35.007 -8.011 -10.641 1.00 1.00 C ATOM 185 O LEU A 697 34.897 -7.875 -9.424 1.00 1.00 O ATOM 186 CB LEU A 697 35.711 -10.173 -11.687 1.00 1.00 C ATOM 187 CG LEU A 697 36.457 -10.593 -10.410 1.00 1.00 C ATOM 188 CD1 LEU A 697 35.556 -11.487 -9.549 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.731 -11.362 -10.782 1.00 1.00 C ATOM 0 H LEU A 697 34.142 -9.309 -13.397 1.00 1.00 H new ATOM 0 HA LEU A 697 33.855 -9.829 -10.651 1.00 1.00 H new ATOM 0 HB2 LEU A 697 35.368 -11.057 -12.225 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.387 -9.636 -12.353 1.00 1.00 H new ATOM 0 HG LEU A 697 36.724 -9.699 -9.846 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.091 -11.781 -8.646 1.00 1.00 H new ATOM 0 HD12 LEU A 697 34.655 -10.939 -9.275 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.281 -12.378 -10.114 1.00 1.00 H new ATOM 0 HD21 LEU A 697 38.256 -11.657 -9.874 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.465 -12.252 -11.353 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.378 -10.724 -11.384 1.00 1.00 H new ATOM 201 N LEU A 698 35.554 -7.080 -11.418 1.00 1.00 N ATOM 202 CA LEU A 698 36.053 -5.831 -10.846 1.00 1.00 C ATOM 203 C LEU A 698 34.911 -5.033 -10.218 1.00 1.00 C ATOM 204 O LEU A 698 35.050 -4.483 -9.127 1.00 1.00 O ATOM 205 CB LEU A 698 36.747 -4.991 -11.927 1.00 1.00 C ATOM 206 CG LEU A 698 38.086 -5.639 -12.314 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.688 -4.898 -13.513 1.00 1.00 C ATOM 208 CD2 LEU A 698 39.072 -5.567 -11.138 1.00 1.00 C ATOM 0 H LEU A 698 35.663 -7.163 -12.429 1.00 1.00 H new ATOM 0 HA LEU A 698 36.776 -6.075 -10.068 1.00 1.00 H new ATOM 0 HB2 LEU A 698 36.105 -4.910 -12.804 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.916 -3.978 -11.561 1.00 1.00 H new ATOM 0 HG LEU A 698 37.907 -6.683 -12.572 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.637 -5.359 -13.786 1.00 1.00 H new ATOM 0 HD12 LEU A 698 38.001 -4.954 -14.358 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.854 -3.854 -13.249 1.00 1.00 H new ATOM 0 HD21 LEU A 698 40.016 -6.030 -11.426 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.245 -4.524 -10.872 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.655 -6.096 -10.281 1.00 1.00 H new ATOM 220 N SER A 699 33.784 -4.981 -10.915 1.00 1.00 N ATOM 221 CA SER A 699 32.629 -4.247 -10.405 1.00 1.00 C ATOM 222 C SER A 699 32.185 -4.817 -9.059 1.00 1.00 C ATOM 223 O SER A 699 31.914 -4.071 -8.115 1.00 1.00 O ATOM 224 CB SER A 699 31.477 -4.345 -11.401 1.00 1.00 C ATOM 225 OG SER A 699 31.888 -3.809 -12.652 1.00 1.00 O ATOM 0 H SER A 699 33.643 -5.429 -11.820 1.00 1.00 H new ATOM 0 HA SER A 699 32.912 -3.203 -10.271 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.173 -5.385 -11.521 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.610 -3.800 -11.026 1.00 1.00 H new ATOM 0 HG SER A 699 32.549 -4.405 -13.062 1.00 1.00 H new ATOM 231 N VAL A 700 32.124 -6.139 -8.976 1.00 1.00 N ATOM 232 CA VAL A 700 31.724 -6.808 -7.741 1.00 1.00 C ATOM 233 C VAL A 700 32.737 -6.514 -6.636 1.00 1.00 C ATOM 234 O VAL A 700 32.364 -6.222 -5.498 1.00 1.00 O ATOM 235 CB VAL A 700 31.627 -8.314 -7.988 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.396 -9.037 -6.665 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.462 -8.594 -8.938 1.00 1.00 C ATOM 0 H VAL A 700 32.345 -6.770 -9.746 1.00 1.00 H new ATOM 0 HA VAL A 700 30.750 -6.435 -7.424 1.00 1.00 H new ATOM 0 HB VAL A 700 32.555 -8.672 -8.433 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.327 -10.110 -6.844 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.227 -8.834 -5.990 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.468 -8.684 -6.215 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.389 -9.667 -9.117 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.534 -8.236 -8.491 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.632 -8.079 -9.883 1.00 1.00 H new ATOM 247 N MET A 701 34.018 -6.600 -6.976 1.00 1.00 N ATOM 248 CA MET A 701 35.077 -6.343 -6.006 1.00 1.00 C ATOM 249 C MET A 701 35.002 -4.900 -5.495 1.00 1.00 C ATOM 250 O MET A 701 35.228 -4.634 -4.313 1.00 1.00 O ATOM 251 CB MET A 701 36.438 -6.593 -6.666 1.00 1.00 C ATOM 252 CG MET A 701 36.691 -8.101 -6.774 1.00 1.00 C ATOM 253 SD MET A 701 38.236 -8.394 -7.674 1.00 1.00 S ATOM 254 CE MET A 701 39.361 -7.654 -6.465 1.00 1.00 C ATOM 0 H MET A 701 34.348 -6.844 -7.910 1.00 1.00 H new ATOM 0 HA MET A 701 34.951 -7.014 -5.157 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.461 -6.139 -7.657 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.228 -6.123 -6.081 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.748 -8.543 -5.779 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.861 -8.583 -7.290 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.357 -8.080 -6.586 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.406 -6.576 -6.622 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.999 -7.860 -5.458 1.00 1.00 H new ATOM 264 N GLY A 702 34.670 -3.975 -6.396 1.00 1.00 N ATOM 265 CA GLY A 702 34.556 -2.566 -6.019 1.00 1.00 C ATOM 266 C GLY A 702 33.460 -2.371 -4.972 1.00 1.00 C ATOM 267 O GLY A 702 33.631 -1.623 -4.008 1.00 1.00 O ATOM 0 H GLY A 702 34.478 -4.171 -7.378 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.509 -2.212 -5.625 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.333 -1.966 -6.901 1.00 1.00 H new ATOM 271 N ALA A 703 32.326 -3.034 -5.183 1.00 1.00 N ATOM 272 CA ALA A 703 31.201 -2.912 -4.258 1.00 1.00 C ATOM 273 C ALA A 703 31.606 -3.332 -2.848 1.00 1.00 C ATOM 274 O ALA A 703 31.187 -2.719 -1.866 1.00 1.00 O ATOM 275 CB ALA A 703 30.034 -3.784 -4.726 1.00 1.00 C ATOM 0 H ALA A 703 32.162 -3.654 -5.976 1.00 1.00 H new ATOM 0 HA ALA A 703 30.894 -1.866 -4.241 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.203 -3.684 -4.028 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.716 -3.464 -5.718 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.351 -4.826 -4.765 1.00 1.00 H new ATOM 281 N ILE A 704 32.419 -4.382 -2.759 1.00 1.00 N ATOM 282 CA ILE A 704 32.862 -4.877 -1.457 1.00 1.00 C ATOM 283 C ILE A 704 33.694 -3.822 -0.726 1.00 1.00 C ATOM 284 O ILE A 704 33.532 -3.621 0.476 1.00 1.00 O ATOM 285 CB ILE A 704 33.688 -6.161 -1.630 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.773 -7.288 -2.130 1.00 1.00 C ATOM 287 CG2 ILE A 704 34.293 -6.558 -0.280 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.613 -8.496 -2.551 1.00 1.00 C ATOM 0 H ILE A 704 32.780 -4.900 -3.560 1.00 1.00 H new ATOM 0 HA ILE A 704 31.977 -5.096 -0.860 1.00 1.00 H new ATOM 0 HB ILE A 704 34.486 -5.991 -2.352 1.00 1.00 H new ATOM 0 HG12 ILE A 704 32.075 -7.576 -1.344 1.00 1.00 H new ATOM 0 HG13 ILE A 704 32.177 -6.937 -2.973 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.880 -7.469 -0.398 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.937 -5.756 0.080 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.493 -6.733 0.440 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.956 -9.291 -2.904 1.00 1.00 H new ATOM 0 HD12 ILE A 704 34.293 -8.205 -3.351 1.00 1.00 H new ATOM 0 HD13 ILE A 704 34.189 -8.854 -1.698 1.00 1.00 H new ATOM 300 N LEU A 705 34.601 -3.174 -1.446 1.00 1.00 N ATOM 301 CA LEU A 705 35.466 -2.163 -0.839 1.00 1.00 C ATOM 302 C LEU A 705 34.684 -0.954 -0.319 1.00 1.00 C ATOM 303 O LEU A 705 34.953 -0.464 0.780 1.00 1.00 O ATOM 304 CB LEU A 705 36.489 -1.688 -1.870 1.00 1.00 C ATOM 305 CG LEU A 705 37.490 -2.811 -2.159 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.325 -2.441 -3.386 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.418 -3.025 -0.953 1.00 1.00 C ATOM 0 H LEU A 705 34.758 -3.326 -2.442 1.00 1.00 H new ATOM 0 HA LEU A 705 35.959 -2.629 0.015 1.00 1.00 H new ATOM 0 HB2 LEU A 705 35.983 -1.393 -2.789 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.013 -0.808 -1.498 1.00 1.00 H new ATOM 0 HG LEU A 705 36.942 -3.734 -2.348 1.00 1.00 H new ATOM 0 HD11 LEU A 705 39.039 -3.238 -3.594 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.669 -2.307 -4.246 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.864 -1.513 -3.193 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.123 -3.826 -1.174 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.966 -2.105 -0.748 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.824 -3.296 -0.080 1.00 1.00 H new ATOM 319 N LEU A 706 33.737 -0.460 -1.118 1.00 1.00 N ATOM 320 CA LEU A 706 32.950 0.714 -0.728 1.00 1.00 C ATOM 321 C LEU A 706 32.079 0.456 0.502 1.00 1.00 C ATOM 322 O LEU A 706 31.993 1.307 1.389 1.00 1.00 O ATOM 323 CB LEU A 706 32.064 1.168 -1.896 1.00 1.00 C ATOM 324 CG LEU A 706 32.816 2.158 -2.804 1.00 1.00 C ATOM 325 CD1 LEU A 706 32.950 3.518 -2.114 1.00 1.00 C ATOM 326 CD2 LEU A 706 34.212 1.620 -3.143 1.00 1.00 C ATOM 0 H LEU A 706 33.497 -0.849 -2.030 1.00 1.00 H new ATOM 0 HA LEU A 706 33.661 1.499 -0.469 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.750 0.301 -2.478 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.159 1.638 -1.510 1.00 1.00 H new ATOM 0 HG LEU A 706 32.244 2.276 -3.724 1.00 1.00 H new ATOM 0 HD11 LEU A 706 33.484 4.207 -2.768 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.958 3.916 -1.899 1.00 1.00 H new ATOM 0 HD13 LEU A 706 33.503 3.400 -1.182 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.730 2.332 -3.786 1.00 1.00 H new ATOM 0 HD22 LEU A 706 34.781 1.480 -2.224 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.118 0.665 -3.661 1.00 1.00 H new ATOM 338 N ILE A 707 31.452 -0.712 0.578 1.00 1.00 N ATOM 339 CA ILE A 707 30.621 -1.021 1.738 1.00 1.00 C ATOM 340 C ILE A 707 31.490 -1.257 2.973 1.00 1.00 C ATOM 341 O ILE A 707 31.152 -0.817 4.070 1.00 1.00 O ATOM 342 CB ILE A 707 29.723 -2.232 1.467 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.821 -2.474 2.682 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.572 -3.469 1.198 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.709 -3.463 2.315 1.00 1.00 C ATOM 0 H ILE A 707 31.499 -1.445 -0.130 1.00 1.00 H new ATOM 0 HA ILE A 707 29.976 -0.163 1.929 1.00 1.00 H new ATOM 0 HB ILE A 707 29.109 -2.034 0.589 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.410 -2.866 3.511 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.386 -1.532 3.017 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.921 -4.322 1.007 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.205 -3.294 0.328 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.197 -3.677 2.066 1.00 1.00 H new ATOM 0 HD11 ILE A 707 27.071 -3.631 3.183 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.113 -3.054 1.500 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.152 -4.408 2.001 1.00 1.00 H new ATOM 357 N GLY A 708 32.615 -1.945 2.784 1.00 1.00 N ATOM 358 CA GLY A 708 33.513 -2.211 3.906 1.00 1.00 C ATOM 359 C GLY A 708 34.006 -0.905 4.520 1.00 1.00 C ATOM 360 O GLY A 708 34.027 -0.753 5.743 1.00 1.00 O ATOM 0 H GLY A 708 32.922 -2.321 1.887 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.995 -2.802 4.662 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.363 -2.803 3.566 1.00 1.00 H new ATOM 364 N LEU A 709 34.391 0.045 3.671 1.00 1.00 N ATOM 365 CA LEU A 709 34.866 1.329 4.165 1.00 1.00 C ATOM 366 C LEU A 709 33.746 2.005 4.938 1.00 1.00 C ATOM 367 O LEU A 709 33.964 2.562 6.013 1.00 1.00 O ATOM 368 CB LEU A 709 35.298 2.214 2.991 1.00 1.00 C ATOM 369 CG LEU A 709 35.704 3.607 3.495 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.855 3.480 4.495 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.158 4.459 2.310 1.00 1.00 C ATOM 0 H LEU A 709 34.383 -0.049 2.655 1.00 1.00 H new ATOM 0 HA LEU A 709 35.724 1.175 4.820 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.134 1.752 2.467 1.00 1.00 H new ATOM 0 HB3 LEU A 709 34.482 2.303 2.274 1.00 1.00 H new ATOM 0 HG LEU A 709 34.851 4.077 3.984 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.140 4.471 4.850 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.537 2.869 5.340 1.00 1.00 H new ATOM 0 HD13 LEU A 709 37.709 3.009 4.008 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.447 5.449 2.663 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.011 3.983 1.825 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.340 4.553 1.595 1.00 1.00 H new ATOM 383 N ALA A 710 32.545 1.951 4.380 1.00 1.00 N ATOM 384 CA ALA A 710 31.397 2.557 5.023 1.00 1.00 C ATOM 385 C ALA A 710 31.177 1.951 6.407 1.00 1.00 C ATOM 386 O ALA A 710 30.888 2.663 7.363 1.00 1.00 O ATOM 387 CB ALA A 710 30.162 2.330 4.156 1.00 1.00 C ATOM 0 H ALA A 710 32.345 1.496 3.489 1.00 1.00 H new ATOM 0 HA ALA A 710 31.575 3.626 5.140 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.294 2.784 4.634 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.316 2.784 3.177 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.993 1.260 4.037 1.00 1.00 H new ATOM 393 N ALA A 711 31.318 0.631 6.507 1.00 1.00 N ATOM 394 CA ALA A 711 31.121 -0.039 7.794 1.00 1.00 C ATOM 395 C ALA A 711 32.159 0.434 8.805 1.00 1.00 C ATOM 396 O ALA A 711 31.852 0.634 9.982 1.00 1.00 O ATOM 397 CB ALA A 711 31.228 -1.557 7.630 1.00 1.00 C ATOM 0 H ALA A 711 31.562 0.014 5.732 1.00 1.00 H new ATOM 0 HA ALA A 711 30.125 0.213 8.157 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.079 -2.039 8.596 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.466 -1.902 6.931 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.215 -1.813 7.246 1.00 1.00 H new ATOM 403 N LEU A 712 33.391 0.601 8.343 1.00 1.00 N ATOM 404 CA LEU A 712 34.472 1.040 9.219 1.00 1.00 C ATOM 405 C LEU A 712 34.182 2.428 9.780 1.00 1.00 C ATOM 406 O LEU A 712 34.410 2.685 10.962 1.00 1.00 O ATOM 407 CB LEU A 712 35.800 1.062 8.447 1.00 1.00 C ATOM 408 CG LEU A 712 36.944 1.521 9.368 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.125 0.526 10.519 1.00 1.00 C ATOM 410 CD2 LEU A 712 38.243 1.598 8.562 1.00 1.00 C ATOM 0 H LEU A 712 33.667 0.441 7.374 1.00 1.00 H new ATOM 0 HA LEU A 712 34.547 0.336 10.048 1.00 1.00 H new ATOM 0 HB2 LEU A 712 36.017 0.069 8.054 1.00 1.00 H new ATOM 0 HB3 LEU A 712 35.721 1.733 7.592 1.00 1.00 H new ATOM 0 HG LEU A 712 36.700 2.502 9.777 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.937 0.860 11.165 1.00 1.00 H new ATOM 0 HD12 LEU A 712 36.203 0.467 11.097 1.00 1.00 H new ATOM 0 HD13 LEU A 712 37.364 -0.458 10.115 1.00 1.00 H new ATOM 0 HD21 LEU A 712 39.056 1.923 9.212 1.00 1.00 H new ATOM 0 HD22 LEU A 712 38.476 0.615 8.153 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.123 2.311 7.746 1.00 1.00 H new ATOM 422 N LEU A 713 33.679 3.320 8.932 1.00 1.00 N ATOM 423 CA LEU A 713 33.368 4.675 9.370 1.00 1.00 C ATOM 424 C LEU A 713 32.196 4.685 10.346 1.00 1.00 C ATOM 425 O LEU A 713 32.197 5.425 11.328 1.00 1.00 O ATOM 426 CB LEU A 713 33.025 5.554 8.162 1.00 1.00 C ATOM 427 CG LEU A 713 34.279 5.789 7.310 1.00 1.00 C ATOM 428 CD1 LEU A 713 33.883 6.498 6.015 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.291 6.660 8.070 1.00 1.00 C ATOM 0 H LEU A 713 33.480 3.132 7.949 1.00 1.00 H new ATOM 0 HA LEU A 713 34.248 5.070 9.877 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.252 5.075 7.561 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.621 6.508 8.500 1.00 1.00 H new ATOM 0 HG LEU A 713 34.738 4.826 7.087 1.00 1.00 H new ATOM 0 HD11 LEU A 713 34.771 6.667 5.406 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.177 5.878 5.462 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.418 7.455 6.252 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.174 6.816 7.450 1.00 1.00 H new ATOM 0 HD22 LEU A 713 34.838 7.623 8.305 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.580 6.160 8.994 1.00 1.00 H new ATOM 441 N ILE A 714 31.200 3.859 10.067 1.00 1.00 N ATOM 442 CA ILE A 714 30.030 3.792 10.934 1.00 1.00 C ATOM 443 C ILE A 714 30.441 3.312 12.324 1.00 1.00 C ATOM 444 O ILE A 714 30.012 3.871 13.333 1.00 1.00 O ATOM 445 CB ILE A 714 28.995 2.837 10.336 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.443 3.435 9.041 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.837 2.649 11.319 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.719 2.353 8.237 1.00 1.00 C ATOM 0 H ILE A 714 31.175 3.234 9.261 1.00 1.00 H new ATOM 0 HA ILE A 714 29.590 4.786 11.018 1.00 1.00 H new ATOM 0 HB ILE A 714 29.470 1.877 10.135 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.757 4.251 9.270 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.255 3.858 8.450 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.102 1.968 10.889 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.216 2.232 12.252 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.367 3.613 11.516 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.328 2.785 7.316 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.417 1.552 7.995 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.896 1.951 8.827 1.00 1.00 H new ATOM 460 N TRP A 715 31.284 2.283 12.364 1.00 1.00 N ATOM 461 CA TRP A 715 31.753 1.752 13.644 1.00 1.00 C ATOM 462 C TRP A 715 32.469 2.864 14.416 1.00 1.00 C ATOM 463 O TRP A 715 32.215 3.085 15.596 1.00 1.00 O ATOM 464 CB TRP A 715 32.716 0.584 13.396 1.00 1.00 C ATOM 465 CG TRP A 715 33.179 -0.028 14.689 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.673 0.219 15.929 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.250 -0.998 14.879 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.370 -0.537 16.852 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.349 -1.304 16.256 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.138 -1.640 13.993 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.296 -2.207 16.740 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.091 -2.551 14.477 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.169 -2.835 15.848 1.00 1.00 C ATOM 0 H TRP A 715 31.652 1.806 11.541 1.00 1.00 H new ATOM 0 HA TRP A 715 30.905 1.393 14.227 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.222 -0.175 12.789 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.578 0.935 12.828 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.861 0.894 16.154 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.183 -0.529 17.855 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.085 -1.430 12.935 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.354 -2.419 17.797 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.768 -3.036 13.789 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.903 -3.538 16.214 1.00 1.00 H new ATOM 484 N LYS A 716 33.369 3.558 13.737 1.00 1.00 N ATOM 485 CA LYS A 716 34.133 4.639 14.361 1.00 1.00 C ATOM 486 C LYS A 716 33.203 5.722 14.920 1.00 1.00 C ATOM 487 O LYS A 716 33.421 6.220 16.023 1.00 1.00 O ATOM 488 CB LYS A 716 35.055 5.267 13.298 1.00 1.00 C ATOM 489 CG LYS A 716 36.006 6.350 13.872 1.00 1.00 C ATOM 490 CD LYS A 716 37.304 5.787 14.522 1.00 1.00 C ATOM 491 CE LYS A 716 37.064 5.044 15.841 1.00 1.00 C ATOM 492 NZ LYS A 716 38.369 4.893 16.552 1.00 1.00 N ATOM 0 H LYS A 716 33.592 3.396 12.755 1.00 1.00 H new ATOM 0 HA LYS A 716 34.715 4.227 15.186 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.650 4.481 12.833 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.443 5.710 12.513 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.283 7.035 13.070 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.465 6.934 14.617 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.788 5.110 13.818 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.996 6.610 14.700 1.00 1.00 H new ATOM 0 HE2 LYS A 716 36.358 5.595 16.462 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.624 4.066 15.649 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 38.219 4.390 17.450 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 39.028 4.351 15.957 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.770 5.833 16.745 1.00 1.00 H new ATOM 506 N LEU A 717 32.186 6.099 14.149 1.00 1.00 N ATOM 507 CA LEU A 717 31.262 7.146 14.578 1.00 1.00 C ATOM 508 C LEU A 717 30.539 6.756 15.868 1.00 1.00 C ATOM 509 O LEU A 717 30.399 7.576 16.775 1.00 1.00 O ATOM 510 CB LEU A 717 30.246 7.403 13.455 1.00 1.00 C ATOM 511 CG LEU A 717 29.271 8.525 13.844 1.00 1.00 C ATOM 512 CD1 LEU A 717 30.043 9.829 14.080 1.00 1.00 C ATOM 513 CD2 LEU A 717 28.259 8.729 12.709 1.00 1.00 C ATOM 0 H LEU A 717 31.982 5.700 13.233 1.00 1.00 H new ATOM 0 HA LEU A 717 31.829 8.054 14.783 1.00 1.00 H new ATOM 0 HB2 LEU A 717 30.771 7.673 12.539 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.690 6.489 13.246 1.00 1.00 H new ATOM 0 HG LEU A 717 28.749 8.249 14.760 1.00 1.00 H new ATOM 0 HD11 LEU A 717 29.345 10.620 14.355 1.00 1.00 H new ATOM 0 HD12 LEU A 717 30.764 9.685 14.885 1.00 1.00 H new ATOM 0 HD13 LEU A 717 30.569 10.111 13.168 1.00 1.00 H new ATOM 0 HD21 LEU A 717 27.564 9.524 12.979 1.00 1.00 H new ATOM 0 HD22 LEU A 717 28.787 9.003 11.796 1.00 1.00 H new ATOM 0 HD23 LEU A 717 27.706 7.804 12.544 1.00 1.00 H new ATOM 525 N LEU A 718 30.087 5.509 15.950 1.00 1.00 N ATOM 526 CA LEU A 718 29.387 5.034 17.143 1.00 1.00 C ATOM 527 C LEU A 718 30.322 5.023 18.348 1.00 1.00 C ATOM 528 O LEU A 718 29.914 5.351 19.463 1.00 1.00 O ATOM 529 CB LEU A 718 28.847 3.626 16.891 1.00 1.00 C ATOM 530 CG LEU A 718 27.760 3.683 15.812 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.360 2.265 15.407 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.526 4.432 16.336 1.00 1.00 C ATOM 0 H LEU A 718 30.190 4.812 15.212 1.00 1.00 H new ATOM 0 HA LEU A 718 28.559 5.710 17.357 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.655 2.966 16.574 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.439 3.211 17.812 1.00 1.00 H new ATOM 0 HG LEU A 718 28.155 4.213 14.946 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.587 2.310 14.640 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.231 1.739 15.015 1.00 1.00 H new ATOM 0 HD13 LEU A 718 26.977 1.732 16.277 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.763 4.464 15.559 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.131 3.915 17.211 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.807 5.449 16.611 1.00 1.00 H new ATOM 544 N ILE A 719 31.566 4.633 18.126 1.00 1.00 N ATOM 545 CA ILE A 719 32.542 4.574 19.206 1.00 1.00 C ATOM 546 C ILE A 719 32.806 5.958 19.791 1.00 1.00 C ATOM 547 O ILE A 719 32.893 6.127 21.007 1.00 1.00 O ATOM 548 CB ILE A 719 33.851 3.981 18.687 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.635 2.500 18.358 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.934 4.119 19.757 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.842 1.967 17.585 1.00 1.00 C ATOM 0 H ILE A 719 31.925 4.353 17.213 1.00 1.00 H new ATOM 0 HA ILE A 719 32.135 3.941 19.995 1.00 1.00 H new ATOM 0 HB ILE A 719 34.166 4.512 17.789 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.497 1.929 19.276 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.728 2.377 17.767 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.868 3.696 19.386 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.081 5.173 19.992 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.626 3.586 20.657 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.688 0.914 17.351 1.00 1.00 H new ATOM 0 HD12 ILE A 719 34.959 2.531 16.660 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.740 2.076 18.193 1.00 1.00 H new ATOM 563 N THR A 720 32.923 6.945 18.909 1.00 1.00 N ATOM 564 CA THR A 720 33.164 8.321 19.323 1.00 1.00 C ATOM 565 C THR A 720 32.006 8.828 20.170 1.00 1.00 C ATOM 566 O THR A 720 32.205 9.525 21.162 1.00 1.00 O ATOM 567 CB THR A 720 33.323 9.212 18.091 1.00 1.00 C ATOM 568 OG1 THR A 720 34.464 8.796 17.355 1.00 1.00 O ATOM 569 CG2 THR A 720 33.498 10.669 18.525 1.00 1.00 C ATOM 0 H THR A 720 32.854 6.816 17.900 1.00 1.00 H new ATOM 0 HA THR A 720 34.078 8.353 19.916 1.00 1.00 H new ATOM 0 HB THR A 720 32.433 9.129 17.467 1.00 1.00 H new ATOM 0 HG1 THR A 720 34.259 7.966 16.876 1.00 1.00 H new ATOM 0 HG21 THR A 720 33.611 11.300 17.644 1.00 1.00 H new ATOM 0 HG22 THR A 720 32.622 10.988 19.090 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.386 10.758 19.151 1.00 1.00 H new ATOM 577 N ILE A 721 30.793 8.498 19.747 1.00 1.00 N ATOM 578 CA ILE A 721 29.581 8.935 20.432 1.00 1.00 C ATOM 579 C ILE A 721 29.470 8.389 21.852 1.00 1.00 C ATOM 580 O ILE A 721 29.090 9.122 22.765 1.00 1.00 O ATOM 581 CB ILE A 721 28.350 8.512 19.635 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.287 9.310 18.330 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.102 8.787 20.467 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.272 8.671 17.385 1.00 1.00 C ATOM 0 H ILE A 721 30.620 7.922 18.923 1.00 1.00 H new ATOM 0 HA ILE A 721 29.638 10.021 20.503 1.00 1.00 H new ATOM 0 HB ILE A 721 28.408 7.449 19.401 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.006 10.343 18.537 1.00 1.00 H new ATOM 0 HG13 ILE A 721 29.270 9.335 17.860 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.217 8.488 19.905 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.152 8.219 21.396 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.044 9.851 20.695 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.229 9.241 16.457 1.00 1.00 H new ATOM 0 HD12 ILE A 721 27.572 7.646 17.168 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.288 8.669 17.855 1.00 1.00 H new ATOM 596 N HIS A 722 29.804 7.118 22.056 1.00 1.00 N ATOM 597 CA HIS A 722 29.720 6.562 23.403 1.00 1.00 C ATOM 598 C HIS A 722 30.519 7.432 24.363 1.00 1.00 C ATOM 599 O HIS A 722 30.039 7.781 25.440 1.00 1.00 O ATOM 600 CB HIS A 722 30.268 5.135 23.437 1.00 1.00 C ATOM 601 CG HIS A 722 29.271 4.193 22.822 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.081 4.104 21.454 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.395 3.298 23.382 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.125 3.183 21.237 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.672 2.662 22.380 1.00 1.00 N ATOM 0 H HIS A 722 30.125 6.473 21.334 1.00 1.00 H new ATOM 0 HA HIS A 722 28.672 6.541 23.703 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.212 5.085 22.895 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.475 4.839 24.465 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.576 4.639 20.740 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.284 3.115 24.441 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.768 2.900 20.258 1.00 1.00 H new