USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 -11:sc= -0.255 USER MOD Single : A 701 MET CE :methyl 134:sc= -0.154 (180deg=-0.915) USER MOD Single : A 720 THR OG1 : rot -64:sc= -0.517 USER MOD Single : A 722 HIS : no HE2:sc= 0.46 K(o=0.46,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.593 -15.514 -2.705 1.00 1.00 N ATOM 132 CA LEU A 694 41.898 -14.621 -1.605 1.00 1.00 C ATOM 133 C LEU A 694 42.291 -13.261 -2.155 1.00 1.00 C ATOM 134 O LEU A 694 41.896 -12.226 -1.621 1.00 1.00 O ATOM 135 CB LEU A 694 43.046 -15.191 -0.765 1.00 1.00 C ATOM 136 CG LEU A 694 42.567 -16.443 -0.022 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.763 -17.129 0.641 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.537 -16.066 1.052 1.00 1.00 C ATOM 0 HA LEU A 694 41.017 -14.519 -0.972 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.892 -15.438 -1.407 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.394 -14.444 -0.052 1.00 1.00 H new ATOM 0 HG LEU A 694 42.100 -17.120 -0.737 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.424 -18.020 1.170 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.488 -17.414 -0.122 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.230 -16.443 1.348 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.206 -16.966 1.571 1.00 1.00 H new ATOM 0 HD22 LEU A 694 41.992 -15.381 1.768 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.681 -15.583 0.581 1.00 1.00 H new ATOM 150 N VAL A 695 43.057 -13.268 -3.240 1.00 1.00 N ATOM 151 CA VAL A 695 43.481 -12.018 -3.868 1.00 1.00 C ATOM 152 C VAL A 695 42.265 -11.291 -4.404 1.00 1.00 C ATOM 153 O VAL A 695 42.110 -10.082 -4.229 1.00 1.00 O ATOM 154 CB VAL A 695 44.472 -12.286 -5.002 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.704 -10.994 -5.789 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.802 -12.757 -4.409 1.00 1.00 C ATOM 0 H VAL A 695 43.395 -14.113 -3.700 1.00 1.00 H new ATOM 0 HA VAL A 695 43.980 -11.400 -3.121 1.00 1.00 H new ATOM 0 HB VAL A 695 44.070 -13.053 -5.664 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.410 -11.182 -6.598 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.759 -10.647 -6.206 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.109 -10.231 -5.124 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.511 -12.949 -5.214 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.201 -11.985 -3.751 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.643 -13.673 -3.840 1.00 1.00 H new ATOM 166 N VAL A 696 41.395 -12.055 -5.044 1.00 1.00 N ATOM 167 CA VAL A 696 40.170 -11.512 -5.594 1.00 1.00 C ATOM 168 C VAL A 696 39.305 -10.983 -4.463 1.00 1.00 C ATOM 169 O VAL A 696 38.706 -9.914 -4.569 1.00 1.00 O ATOM 170 CB VAL A 696 39.412 -12.595 -6.364 1.00 1.00 C ATOM 171 CG1 VAL A 696 38.038 -12.062 -6.773 1.00 1.00 C ATOM 172 CG2 VAL A 696 40.203 -12.976 -7.618 1.00 1.00 C ATOM 0 H VAL A 696 41.518 -13.056 -5.194 1.00 1.00 H new ATOM 0 HA VAL A 696 40.412 -10.700 -6.280 1.00 1.00 H new ATOM 0 HB VAL A 696 39.288 -13.473 -5.730 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.497 -12.833 -7.322 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.474 -11.788 -5.881 1.00 1.00 H new ATOM 0 HG13 VAL A 696 38.162 -11.185 -7.408 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.664 -13.748 -8.168 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.326 -12.098 -8.252 1.00 1.00 H new ATOM 0 HG23 VAL A 696 41.183 -13.354 -7.329 1.00 1.00 H new ATOM 182 N LEU A 697 39.226 -11.747 -3.381 1.00 1.00 N ATOM 183 CA LEU A 697 38.407 -11.346 -2.242 1.00 1.00 C ATOM 184 C LEU A 697 38.912 -10.041 -1.624 1.00 1.00 C ATOM 185 O LEU A 697 38.121 -9.164 -1.283 1.00 1.00 O ATOM 186 CB LEU A 697 38.421 -12.460 -1.185 1.00 1.00 C ATOM 187 CG LEU A 697 37.583 -12.059 0.038 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.150 -11.736 -0.392 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.561 -13.220 1.034 1.00 1.00 C ATOM 0 H LEU A 697 39.712 -12.637 -3.267 1.00 1.00 H new ATOM 0 HA LEU A 697 37.389 -11.180 -2.594 1.00 1.00 H new ATOM 0 HB2 LEU A 697 38.028 -13.381 -1.615 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.447 -12.664 -0.878 1.00 1.00 H new ATOM 0 HG LEU A 697 38.024 -11.177 0.503 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.563 -11.453 0.482 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.161 -10.911 -1.105 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.704 -12.614 -0.860 1.00 1.00 H new ATOM 0 HD21 LEU A 697 36.967 -12.941 1.905 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.121 -14.097 0.560 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.579 -13.450 1.348 1.00 1.00 H new ATOM 201 N LEU A 698 40.227 -9.910 -1.480 1.00 1.00 N ATOM 202 CA LEU A 698 40.803 -8.699 -0.904 1.00 1.00 C ATOM 203 C LEU A 698 40.510 -7.517 -1.805 1.00 1.00 C ATOM 204 O LEU A 698 40.131 -6.440 -1.345 1.00 1.00 O ATOM 205 CB LEU A 698 42.316 -8.858 -0.729 1.00 1.00 C ATOM 206 CG LEU A 698 42.605 -9.869 0.388 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.097 -10.205 0.401 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.205 -9.286 1.751 1.00 1.00 C ATOM 0 H LEU A 698 40.908 -10.619 -1.751 1.00 1.00 H new ATOM 0 HA LEU A 698 40.356 -8.527 0.075 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.766 -9.195 -1.663 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.767 -7.896 -0.487 1.00 1.00 H new ATOM 0 HG LEU A 698 42.024 -10.772 0.203 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.301 -10.923 1.195 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.382 -10.635 -0.559 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.673 -9.296 0.577 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.416 -10.014 2.534 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.775 -8.376 1.939 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.140 -9.053 1.749 1.00 1.00 H new ATOM 220 N SER A 699 40.669 -7.739 -3.100 1.00 1.00 N ATOM 221 CA SER A 699 40.403 -6.707 -4.081 1.00 1.00 C ATOM 222 C SER A 699 38.931 -6.328 -4.044 1.00 1.00 C ATOM 223 O SER A 699 38.571 -5.167 -4.238 1.00 1.00 O ATOM 224 CB SER A 699 40.784 -7.214 -5.468 1.00 1.00 C ATOM 225 OG SER A 699 40.034 -8.386 -5.753 1.00 1.00 O ATOM 0 H SER A 699 40.981 -8.627 -3.493 1.00 1.00 H new ATOM 0 HA SER A 699 40.997 -5.823 -3.850 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.585 -6.448 -6.217 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.851 -7.430 -5.510 1.00 1.00 H new ATOM 0 HG SER A 699 39.581 -8.690 -4.939 1.00 1.00 H new ATOM 231 N VAL A 700 38.085 -7.319 -3.776 1.00 1.00 N ATOM 232 CA VAL A 700 36.647 -7.079 -3.695 1.00 1.00 C ATOM 233 C VAL A 700 36.361 -6.177 -2.509 1.00 1.00 C ATOM 234 O VAL A 700 35.590 -5.222 -2.602 1.00 1.00 O ATOM 235 CB VAL A 700 35.888 -8.398 -3.546 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.411 -8.108 -3.276 1.00 1.00 C ATOM 237 CG2 VAL A 700 36.019 -9.208 -4.837 1.00 1.00 C ATOM 0 H VAL A 700 38.366 -8.286 -3.613 1.00 1.00 H new ATOM 0 HA VAL A 700 36.313 -6.597 -4.613 1.00 1.00 H new ATOM 0 HB VAL A 700 36.305 -8.966 -2.715 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.869 -9.048 -3.170 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.316 -7.528 -2.358 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.994 -7.541 -4.108 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.479 -10.149 -4.733 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.601 -8.639 -5.667 1.00 1.00 H new ATOM 0 HG23 VAL A 700 37.071 -9.414 -5.032 1.00 1.00 H new ATOM 247 N MET A 701 37.000 -6.492 -1.393 1.00 1.00 N ATOM 248 CA MET A 701 36.827 -5.714 -0.183 1.00 1.00 C ATOM 249 C MET A 701 37.337 -4.303 -0.413 1.00 1.00 C ATOM 250 O MET A 701 36.739 -3.332 0.053 1.00 1.00 O ATOM 251 CB MET A 701 37.594 -6.360 0.972 1.00 1.00 C ATOM 252 CG MET A 701 36.841 -7.601 1.456 1.00 1.00 C ATOM 253 SD MET A 701 37.800 -8.425 2.753 1.00 1.00 S ATOM 254 CE MET A 701 37.607 -7.165 4.038 1.00 1.00 C ATOM 0 H MET A 701 37.641 -7.280 -1.303 1.00 1.00 H new ATOM 0 HA MET A 701 35.768 -5.681 0.073 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.598 -6.635 0.647 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.707 -5.649 1.790 1.00 1.00 H new ATOM 0 HG2 MET A 701 35.861 -7.318 1.839 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.673 -8.285 0.624 1.00 1.00 H new ATOM 0 HE1 MET A 701 37.347 -7.645 4.982 1.00 1.00 H new ATOM 0 HE2 MET A 701 38.542 -6.618 4.154 1.00 1.00 H new ATOM 0 HE3 MET A 701 36.815 -6.473 3.753 1.00 1.00 H new ATOM 264 N GLY A 702 38.445 -4.190 -1.141 1.00 1.00 N ATOM 265 CA GLY A 702 39.019 -2.882 -1.429 1.00 1.00 C ATOM 266 C GLY A 702 38.056 -2.042 -2.262 1.00 1.00 C ATOM 267 O GLY A 702 37.896 -0.844 -2.027 1.00 1.00 O ATOM 0 H GLY A 702 38.957 -4.978 -1.537 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.246 -2.366 -0.496 1.00 1.00 H new ATOM 0 HA3 GLY A 702 39.961 -3.003 -1.964 1.00 1.00 H new ATOM 271 N ALA A 703 37.422 -2.677 -3.244 1.00 1.00 N ATOM 272 CA ALA A 703 36.483 -1.978 -4.112 1.00 1.00 C ATOM 273 C ALA A 703 35.284 -1.468 -3.318 1.00 1.00 C ATOM 274 O ALA A 703 34.785 -0.374 -3.569 1.00 1.00 O ATOM 275 CB ALA A 703 35.998 -2.916 -5.220 1.00 1.00 C ATOM 0 H ALA A 703 37.541 -3.667 -3.457 1.00 1.00 H new ATOM 0 HA ALA A 703 36.999 -1.125 -4.553 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.297 -2.386 -5.864 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.850 -3.253 -5.811 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.501 -3.778 -4.775 1.00 1.00 H new ATOM 281 N ILE A 704 34.827 -2.267 -2.360 1.00 1.00 N ATOM 282 CA ILE A 704 33.683 -1.875 -1.543 1.00 1.00 C ATOM 283 C ILE A 704 34.011 -0.623 -0.738 1.00 1.00 C ATOM 284 O ILE A 704 33.188 0.287 -0.628 1.00 1.00 O ATOM 285 CB ILE A 704 33.302 -3.011 -0.592 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.748 -4.186 -1.401 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.237 -2.521 0.390 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.630 -5.418 -0.500 1.00 1.00 C ATOM 0 H ILE A 704 35.224 -3.178 -2.131 1.00 1.00 H new ATOM 0 HA ILE A 704 32.843 -1.662 -2.204 1.00 1.00 H new ATOM 0 HB ILE A 704 34.184 -3.333 -0.038 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.772 -3.929 -1.813 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.404 -4.401 -2.245 1.00 1.00 H new ATOM 0 HG21 ILE A 704 31.966 -3.331 1.067 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.631 -1.683 0.966 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.354 -2.199 -0.162 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.235 -6.254 -1.077 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.614 -5.679 -0.109 1.00 1.00 H new ATOM 0 HD13 ILE A 704 31.957 -5.199 0.329 1.00 1.00 H new ATOM 300 N LEU A 705 35.205 -0.589 -0.161 1.00 1.00 N ATOM 301 CA LEU A 705 35.622 0.549 0.650 1.00 1.00 C ATOM 302 C LEU A 705 35.658 1.826 -0.189 1.00 1.00 C ATOM 303 O LEU A 705 35.227 2.885 0.262 1.00 1.00 O ATOM 304 CB LEU A 705 37.013 0.272 1.238 1.00 1.00 C ATOM 305 CG LEU A 705 37.450 1.424 2.155 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.481 1.548 3.334 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.856 1.138 2.687 1.00 1.00 C ATOM 0 H LEU A 705 35.899 -1.332 -0.238 1.00 1.00 H new ATOM 0 HA LEU A 705 34.903 0.689 1.457 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.997 -0.662 1.800 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.736 0.147 0.432 1.00 1.00 H new ATOM 0 HG LEU A 705 37.448 2.355 1.589 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.797 2.367 3.980 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.477 1.748 2.960 1.00 1.00 H new ATOM 0 HD13 LEU A 705 36.478 0.618 3.902 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.171 1.953 3.339 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.849 0.205 3.250 1.00 1.00 H new ATOM 0 HD23 LEU A 705 39.551 1.052 1.851 1.00 1.00 H new ATOM 319 N LEU A 706 36.181 1.720 -1.406 1.00 1.00 N ATOM 320 CA LEU A 706 36.272 2.882 -2.291 1.00 1.00 C ATOM 321 C LEU A 706 34.881 3.431 -2.615 1.00 1.00 C ATOM 322 O LEU A 706 34.673 4.642 -2.634 1.00 1.00 O ATOM 323 CB LEU A 706 36.992 2.486 -3.589 1.00 1.00 C ATOM 324 CG LEU A 706 37.084 3.686 -4.543 1.00 1.00 C ATOM 325 CD1 LEU A 706 37.806 4.848 -3.857 1.00 1.00 C ATOM 326 CD2 LEU A 706 37.866 3.275 -5.792 1.00 1.00 C ATOM 0 H LEU A 706 36.545 0.853 -1.801 1.00 1.00 H new ATOM 0 HA LEU A 706 36.838 3.662 -1.782 1.00 1.00 H new ATOM 0 HB2 LEU A 706 37.993 2.120 -3.359 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.457 1.669 -4.074 1.00 1.00 H new ATOM 0 HG LEU A 706 36.078 4.003 -4.819 1.00 1.00 H new ATOM 0 HD11 LEU A 706 37.866 5.694 -4.542 1.00 1.00 H new ATOM 0 HD12 LEU A 706 37.255 5.142 -2.964 1.00 1.00 H new ATOM 0 HD13 LEU A 706 38.812 4.536 -3.576 1.00 1.00 H new ATOM 0 HD21 LEU A 706 37.935 4.123 -6.474 1.00 1.00 H new ATOM 0 HD22 LEU A 706 38.869 2.957 -5.505 1.00 1.00 H new ATOM 0 HD23 LEU A 706 37.352 2.451 -6.288 1.00 1.00 H new ATOM 338 N ILE A 707 33.938 2.534 -2.868 1.00 1.00 N ATOM 339 CA ILE A 707 32.571 2.942 -3.194 1.00 1.00 C ATOM 340 C ILE A 707 31.918 3.685 -2.030 1.00 1.00 C ATOM 341 O ILE A 707 31.236 4.686 -2.235 1.00 1.00 O ATOM 342 CB ILE A 707 31.721 1.719 -3.562 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.205 1.113 -4.895 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.245 2.117 -3.662 1.00 1.00 C ATOM 345 CD1 ILE A 707 32.061 2.111 -6.057 1.00 1.00 C ATOM 0 H ILE A 707 34.089 1.525 -2.855 1.00 1.00 H new ATOM 0 HA ILE A 707 32.625 3.618 -4.048 1.00 1.00 H new ATOM 0 HB ILE A 707 31.829 0.967 -2.781 1.00 1.00 H new ATOM 0 HG12 ILE A 707 33.248 0.812 -4.801 1.00 1.00 H new ATOM 0 HG13 ILE A 707 31.632 0.212 -5.115 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.649 1.242 -3.924 1.00 1.00 H new ATOM 0 HG22 ILE A 707 29.909 2.511 -2.703 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.125 2.881 -4.431 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.412 1.648 -6.979 1.00 1.00 H new ATOM 0 HD12 ILE A 707 31.014 2.392 -6.168 1.00 1.00 H new ATOM 0 HD13 ILE A 707 32.655 3.001 -5.848 1.00 1.00 H new ATOM 357 N GLY A 708 32.107 3.185 -0.817 1.00 1.00 N ATOM 358 CA GLY A 708 31.512 3.819 0.359 1.00 1.00 C ATOM 359 C GLY A 708 32.115 5.199 0.593 1.00 1.00 C ATOM 360 O GLY A 708 31.397 6.173 0.804 1.00 1.00 O ATOM 0 H GLY A 708 32.661 2.352 -0.619 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.434 3.906 0.224 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.674 3.193 1.236 1.00 1.00 H new ATOM 364 N LEU A 709 33.439 5.270 0.535 1.00 1.00 N ATOM 365 CA LEU A 709 34.171 6.515 0.707 1.00 1.00 C ATOM 366 C LEU A 709 33.931 7.467 -0.458 1.00 1.00 C ATOM 367 O LEU A 709 33.885 8.681 -0.278 1.00 1.00 O ATOM 368 CB LEU A 709 35.673 6.236 0.855 1.00 1.00 C ATOM 369 CG LEU A 709 36.029 5.894 2.315 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.034 7.169 3.170 1.00 1.00 C ATOM 371 CD2 LEU A 709 35.024 4.897 2.904 1.00 1.00 C ATOM 0 H LEU A 709 34.037 4.461 0.366 1.00 1.00 H new ATOM 0 HA LEU A 709 33.804 6.992 1.616 1.00 1.00 H new ATOM 0 HB2 LEU A 709 35.959 5.410 0.204 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.242 7.108 0.533 1.00 1.00 H new ATOM 0 HG LEU A 709 37.021 5.442 2.322 1.00 1.00 H new ATOM 0 HD11 LEU A 709 36.287 6.916 4.200 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.772 7.868 2.777 1.00 1.00 H new ATOM 0 HD13 LEU A 709 35.047 7.630 3.142 1.00 1.00 H new ATOM 0 HD21 LEU A 709 35.297 4.671 3.935 1.00 1.00 H new ATOM 0 HD22 LEU A 709 34.024 5.331 2.880 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.035 3.979 2.317 1.00 1.00 H new ATOM 383 N ALA A 710 33.822 6.909 -1.662 1.00 1.00 N ATOM 384 CA ALA A 710 33.644 7.727 -2.864 1.00 1.00 C ATOM 385 C ALA A 710 32.768 8.954 -2.607 1.00 1.00 C ATOM 386 O ALA A 710 33.226 10.086 -2.774 1.00 1.00 O ATOM 387 CB ALA A 710 33.041 6.890 -3.993 1.00 1.00 C ATOM 0 H ALA A 710 33.853 5.904 -1.833 1.00 1.00 H new ATOM 0 HA ALA A 710 34.632 8.082 -3.157 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.915 7.512 -4.879 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.707 6.058 -4.225 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.071 6.502 -3.681 1.00 1.00 H new ATOM 393 N PRO A 711 31.534 8.775 -2.219 1.00 1.00 N ATOM 394 CA PRO A 711 30.616 9.920 -1.954 1.00 1.00 C ATOM 395 C PRO A 711 31.084 10.819 -0.807 1.00 1.00 C ATOM 396 O PRO A 711 30.850 12.026 -0.833 1.00 1.00 O ATOM 397 CB PRO A 711 29.278 9.254 -1.616 1.00 1.00 C ATOM 398 CG PRO A 711 29.617 7.861 -1.210 1.00 1.00 C ATOM 399 CD PRO A 711 30.872 7.483 -1.990 1.00 1.00 C ATOM 0 HA PRO A 711 30.564 10.588 -2.814 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.768 9.784 -0.811 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.608 9.260 -2.476 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.793 7.801 -0.136 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.798 7.179 -1.437 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.507 6.801 -1.424 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.627 6.985 -2.928 1.00 1.00 H new ATOM 407 N LEU A 712 31.777 10.247 0.180 1.00 1.00 N ATOM 408 CA LEU A 712 32.284 11.054 1.278 1.00 1.00 C ATOM 409 C LEU A 712 33.323 12.029 0.754 1.00 1.00 C ATOM 410 O LEU A 712 33.302 13.210 1.092 1.00 1.00 O ATOM 411 CB LEU A 712 32.898 10.168 2.367 1.00 1.00 C ATOM 412 CG LEU A 712 31.790 9.630 3.276 1.00 1.00 C ATOM 413 CD1 LEU A 712 30.802 8.804 2.451 1.00 1.00 C ATOM 414 CD2 LEU A 712 32.410 8.748 4.361 1.00 1.00 C ATOM 0 H LEU A 712 31.993 9.252 0.238 1.00 1.00 H new ATOM 0 HA LEU A 712 31.454 11.607 1.717 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.443 9.341 1.913 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.617 10.740 2.953 1.00 1.00 H new ATOM 0 HG LEU A 712 31.263 10.465 3.738 1.00 1.00 H new ATOM 0 HD11 LEU A 712 30.015 8.423 3.101 1.00 1.00 H new ATOM 0 HD12 LEU A 712 30.361 9.431 1.677 1.00 1.00 H new ATOM 0 HD13 LEU A 712 31.325 7.968 1.986 1.00 1.00 H new ATOM 0 HD21 LEU A 712 31.624 8.363 5.010 1.00 1.00 H new ATOM 0 HD22 LEU A 712 32.937 7.915 3.896 1.00 1.00 H new ATOM 0 HD23 LEU A 712 33.112 9.337 4.951 1.00 1.00 H new ATOM 426 N LEU A 713 34.215 11.540 -0.110 1.00 1.00 N ATOM 427 CA LEU A 713 35.224 12.407 -0.694 1.00 1.00 C ATOM 428 C LEU A 713 34.568 13.466 -1.559 1.00 1.00 C ATOM 429 O LEU A 713 34.938 14.636 -1.506 1.00 1.00 O ATOM 430 CB LEU A 713 36.227 11.602 -1.529 1.00 1.00 C ATOM 431 CG LEU A 713 37.318 11.018 -0.624 1.00 1.00 C ATOM 432 CD1 LEU A 713 36.699 10.054 0.386 1.00 1.00 C ATOM 433 CD2 LEU A 713 38.337 10.264 -1.483 1.00 1.00 C ATOM 0 H LEU A 713 34.255 10.567 -0.412 1.00 1.00 H new ATOM 0 HA LEU A 713 35.764 12.891 0.120 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.712 10.798 -2.055 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.677 12.242 -2.287 1.00 1.00 H new ATOM 0 HG LEU A 713 37.811 11.829 -0.089 1.00 1.00 H new ATOM 0 HD11 LEU A 713 37.482 9.644 1.025 1.00 1.00 H new ATOM 0 HD12 LEU A 713 35.972 10.587 0.999 1.00 1.00 H new ATOM 0 HD13 LEU A 713 36.201 9.242 -0.144 1.00 1.00 H new ATOM 0 HD21 LEU A 713 39.115 9.847 -0.843 1.00 1.00 H new ATOM 0 HD22 LEU A 713 37.836 9.457 -2.018 1.00 1.00 H new ATOM 0 HD23 LEU A 713 38.787 10.950 -2.200 1.00 1.00 H new ATOM 445 N ILE A 714 33.578 13.054 -2.349 1.00 1.00 N ATOM 446 CA ILE A 714 32.882 13.998 -3.206 1.00 1.00 C ATOM 447 C ILE A 714 32.162 15.023 -2.348 1.00 1.00 C ATOM 448 O ILE A 714 32.245 16.222 -2.602 1.00 1.00 O ATOM 449 CB ILE A 714 31.873 13.264 -4.090 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.624 12.390 -5.097 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.014 14.284 -4.841 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.639 11.451 -5.795 1.00 1.00 C ATOM 0 H ILE A 714 33.248 12.091 -2.410 1.00 1.00 H new ATOM 0 HA ILE A 714 33.607 14.502 -3.845 1.00 1.00 H new ATOM 0 HB ILE A 714 31.232 12.638 -3.469 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.129 13.016 -5.833 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.395 11.812 -4.588 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.295 13.760 -5.471 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.481 14.909 -4.124 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.653 14.910 -5.463 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.175 10.829 -6.512 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.155 10.815 -5.054 1.00 1.00 H new ATOM 0 HD13 ILE A 714 30.884 12.039 -6.317 1.00 1.00 H new ATOM 464 N TRP A 715 31.487 14.553 -1.305 1.00 1.00 N ATOM 465 CA TRP A 715 30.798 15.458 -0.404 1.00 1.00 C ATOM 466 C TRP A 715 31.819 16.323 0.316 1.00 1.00 C ATOM 467 O TRP A 715 31.662 17.538 0.417 1.00 1.00 O ATOM 468 CB TRP A 715 29.978 14.668 0.617 1.00 1.00 C ATOM 469 CG TRP A 715 29.438 15.600 1.655 1.00 1.00 C ATOM 470 CD1 TRP A 715 29.882 15.685 2.930 1.00 1.00 C ATOM 471 CD2 TRP A 715 28.365 16.578 1.528 1.00 1.00 C ATOM 472 NE1 TRP A 715 29.148 16.652 3.595 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.202 17.232 2.773 1.00 1.00 C ATOM 474 CE3 TRP A 715 27.526 16.958 0.465 1.00 1.00 C ATOM 475 CZ2 TRP A 715 27.239 18.225 2.957 1.00 1.00 C ATOM 476 CZ3 TRP A 715 26.557 17.959 0.647 1.00 1.00 C ATOM 477 CH2 TRP A 715 26.414 18.590 1.889 1.00 1.00 C ATOM 0 H TRP A 715 31.405 13.564 -1.068 1.00 1.00 H new ATOM 0 HA TRP A 715 30.122 16.090 -0.980 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.159 14.149 0.118 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.600 13.905 1.086 1.00 1.00 H new ATOM 0 HD1 TRP A 715 30.679 15.095 3.359 1.00 1.00 H new ATOM 0 HE1 TRP A 715 29.289 16.905 4.573 1.00 1.00 H new ATOM 0 HE3 TRP A 715 27.627 16.477 -0.497 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 27.132 18.708 3.917 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 25.918 18.244 -0.176 1.00 1.00 H new ATOM 0 HH2 TRP A 715 25.667 19.358 2.022 1.00 1.00 H new ATOM 488 N ALA A 716 32.869 15.673 0.817 1.00 1.00 N ATOM 489 CA ALA A 716 33.919 16.378 1.532 1.00 1.00 C ATOM 490 C ALA A 716 34.532 17.455 0.646 1.00 1.00 C ATOM 491 O ALA A 716 34.691 18.597 1.065 1.00 1.00 O ATOM 492 CB ALA A 716 35.009 15.397 1.968 1.00 1.00 C ATOM 0 H ALA A 716 33.010 14.666 0.739 1.00 1.00 H new ATOM 0 HA ALA A 716 33.481 16.847 2.413 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.791 15.936 2.503 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.577 14.640 2.623 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.437 14.915 1.089 1.00 1.00 H new ATOM 498 N LEU A 717 34.868 17.093 -0.586 1.00 1.00 N ATOM 499 CA LEU A 717 35.446 18.052 -1.503 1.00 1.00 C ATOM 500 C LEU A 717 34.459 19.164 -1.813 1.00 1.00 C ATOM 501 O LEU A 717 34.819 20.333 -1.802 1.00 1.00 O ATOM 502 CB LEU A 717 35.868 17.360 -2.802 1.00 1.00 C ATOM 503 CG LEU A 717 37.090 16.469 -2.538 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.348 15.581 -3.757 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.333 17.334 -2.274 1.00 1.00 C ATOM 0 H LEU A 717 34.750 16.153 -0.965 1.00 1.00 H new ATOM 0 HA LEU A 717 36.325 18.487 -1.027 1.00 1.00 H new ATOM 0 HB2 LEU A 717 35.045 16.760 -3.190 1.00 1.00 H new ATOM 0 HB3 LEU A 717 36.106 18.105 -3.562 1.00 1.00 H new ATOM 0 HG LEU A 717 36.891 15.851 -1.663 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.216 14.949 -3.569 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.475 14.954 -3.942 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.537 16.207 -4.629 1.00 1.00 H new ATOM 0 HD21 LEU A 717 39.192 16.689 -2.088 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.531 17.961 -3.143 1.00 1.00 H new ATOM 0 HD23 LEU A 717 38.158 17.966 -1.403 1.00 1.00 H new ATOM 517 N LEU A 718 33.202 18.808 -2.067 1.00 1.00 N ATOM 518 CA LEU A 718 32.202 19.821 -2.354 1.00 1.00 C ATOM 519 C LEU A 718 31.955 20.717 -1.147 1.00 1.00 C ATOM 520 O LEU A 718 31.889 21.936 -1.278 1.00 1.00 O ATOM 521 CB LEU A 718 30.888 19.156 -2.778 1.00 1.00 C ATOM 522 CG LEU A 718 31.057 18.525 -4.165 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.842 17.648 -4.474 1.00 1.00 C ATOM 524 CD2 LEU A 718 31.180 19.620 -5.237 1.00 1.00 C ATOM 0 H LEU A 718 32.861 17.847 -2.079 1.00 1.00 H new ATOM 0 HA LEU A 718 32.579 20.441 -3.167 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.603 18.394 -2.053 1.00 1.00 H new ATOM 0 HB3 LEU A 718 30.085 19.893 -2.798 1.00 1.00 H new ATOM 0 HG LEU A 718 31.963 17.920 -4.171 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.959 17.198 -5.460 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.761 16.862 -3.724 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.939 18.259 -4.459 1.00 1.00 H new ATOM 0 HD21 LEU A 718 31.300 19.158 -6.217 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.280 20.236 -5.233 1.00 1.00 H new ATOM 0 HD23 LEU A 718 32.047 20.244 -5.022 1.00 1.00 H new ATOM 536 N ILE A 719 31.821 20.112 0.034 1.00 1.00 N ATOM 537 CA ILE A 719 31.577 20.896 1.237 1.00 1.00 C ATOM 538 C ILE A 719 32.829 21.660 1.624 1.00 1.00 C ATOM 539 O ILE A 719 32.762 22.842 1.970 1.00 1.00 O ATOM 540 CB ILE A 719 31.080 20.012 2.397 1.00 1.00 C ATOM 541 CG1 ILE A 719 30.189 20.841 3.334 1.00 1.00 C ATOM 542 CG2 ILE A 719 32.259 19.478 3.210 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.853 21.169 2.657 1.00 1.00 C ATOM 0 H ILE A 719 31.876 19.104 0.179 1.00 1.00 H new ATOM 0 HA ILE A 719 30.786 21.614 1.022 1.00 1.00 H new ATOM 0 HB ILE A 719 30.520 19.179 1.973 1.00 1.00 H new ATOM 0 HG12 ILE A 719 30.010 20.289 4.257 1.00 1.00 H new ATOM 0 HG13 ILE A 719 30.700 21.764 3.609 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.887 18.856 4.024 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.906 18.883 2.565 1.00 1.00 H new ATOM 0 HG23 ILE A 719 32.826 20.313 3.621 1.00 1.00 H new ATOM 0 HD11 ILE A 719 28.235 21.757 3.336 1.00 1.00 H new ATOM 0 HD12 ILE A 719 29.037 21.741 1.747 1.00 1.00 H new ATOM 0 HD13 ILE A 719 28.336 20.243 2.405 1.00 1.00 H new ATOM 555 N THR A 720 33.984 20.997 1.535 1.00 1.00 N ATOM 556 CA THR A 720 35.230 21.674 1.859 1.00 1.00 C ATOM 557 C THR A 720 35.484 22.764 0.820 1.00 1.00 C ATOM 558 O THR A 720 35.897 23.869 1.158 1.00 1.00 O ATOM 559 CB THR A 720 36.404 20.694 1.875 1.00 1.00 C ATOM 560 OG1 THR A 720 36.497 20.049 0.618 1.00 1.00 O ATOM 561 CG2 THR A 720 36.193 19.651 2.974 1.00 1.00 C ATOM 0 H THR A 720 34.078 20.022 1.250 1.00 1.00 H new ATOM 0 HA THR A 720 35.144 22.111 2.854 1.00 1.00 H new ATOM 0 HB THR A 720 37.327 21.240 2.073 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.693 19.509 0.467 1.00 1.00 H new ATOM 0 HG21 THR A 720 37.032 18.955 2.981 1.00 1.00 H new ATOM 0 HG22 THR A 720 36.127 20.150 3.941 1.00 1.00 H new ATOM 0 HG23 THR A 720 35.270 19.104 2.784 1.00 1.00 H new ATOM 569 N ILE A 721 35.203 22.462 -0.445 1.00 1.00 N ATOM 570 CA ILE A 721 35.370 23.473 -1.510 1.00 1.00 C ATOM 571 C ILE A 721 34.377 24.624 -1.341 1.00 1.00 C ATOM 572 O ILE A 721 34.694 25.797 -1.581 1.00 1.00 O ATOM 573 CB ILE A 721 35.273 22.883 -2.914 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.509 22.018 -3.197 1.00 1.00 C ATOM 575 CG2 ILE A 721 35.191 24.020 -3.936 1.00 1.00 C ATOM 576 CD1 ILE A 721 36.247 21.141 -4.422 1.00 1.00 C ATOM 0 H ILE A 721 34.867 21.553 -0.762 1.00 1.00 H new ATOM 0 HA ILE A 721 36.382 23.863 -1.401 1.00 1.00 H new ATOM 0 HB ILE A 721 34.380 22.263 -2.989 1.00 1.00 H new ATOM 0 HG12 ILE A 721 37.378 22.652 -3.370 1.00 1.00 H new ATOM 0 HG13 ILE A 721 36.736 21.395 -2.332 1.00 1.00 H new ATOM 0 HG21 ILE A 721 35.122 23.602 -4.940 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.309 24.628 -3.734 1.00 1.00 H new ATOM 0 HG23 ILE A 721 36.084 24.641 -3.862 1.00 1.00 H new ATOM 0 HD11 ILE A 721 37.124 20.526 -4.624 1.00 1.00 H new ATOM 0 HD12 ILE A 721 35.389 20.497 -4.231 1.00 1.00 H new ATOM 0 HD13 ILE A 721 36.041 21.774 -5.285 1.00 1.00 H new ATOM 588 N HIS A 722 33.156 24.277 -0.974 1.00 1.00 N ATOM 589 CA HIS A 722 32.121 25.303 -0.813 1.00 1.00 C ATOM 590 C HIS A 722 32.520 26.267 0.312 1.00 1.00 C ATOM 591 O HIS A 722 32.265 27.475 0.243 1.00 1.00 O ATOM 592 CB HIS A 722 30.771 24.670 -0.490 1.00 1.00 C ATOM 593 CG HIS A 722 30.036 24.408 -1.769 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.225 23.250 -2.505 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.109 25.145 -2.458 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.420 23.321 -3.582 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.726 24.461 -3.607 1.00 1.00 N ATOM 0 H HIS A 722 32.854 23.321 -0.784 1.00 1.00 H new ATOM 0 HA HIS A 722 32.030 25.850 -1.752 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.913 23.740 0.060 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.188 25.332 0.150 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.858 22.484 -2.274 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.733 26.111 -2.155 1.00 1.00 H new ATOM 0 HE1 HIS A 722 29.345 22.550 -4.334 1.00 1.00 H new