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 77:sc= 0.95 USER MOD Single : A 701 MET CE :methyl 156:sc= -0.127 (180deg=-1.02) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 87:sc= 1.23 USER MOD Single : A 722 HIS : no HE2:sc= 0.562 K(o=0.56,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.019 -7.136 -16.219 1.00 1.00 N ATOM 151 CA VAL A 695 34.252 -5.968 -15.785 1.00 1.00 C ATOM 152 C VAL A 695 33.326 -6.331 -14.628 1.00 1.00 C ATOM 153 O VAL A 695 33.193 -5.572 -13.668 1.00 1.00 O ATOM 154 CB VAL A 695 33.436 -5.371 -16.945 1.00 1.00 C ATOM 155 CG1 VAL A 695 34.236 -5.461 -18.246 1.00 1.00 C ATOM 156 CG2 VAL A 695 32.108 -6.119 -17.109 1.00 1.00 C ATOM 0 HA VAL A 695 34.964 -5.215 -15.446 1.00 1.00 H new ATOM 0 HB VAL A 695 33.227 -4.326 -16.717 1.00 1.00 H new ATOM 0 HG11 VAL A 695 33.652 -5.036 -19.062 1.00 1.00 H new ATOM 0 HG12 VAL A 695 35.168 -4.905 -18.139 1.00 1.00 H new ATOM 0 HG13 VAL A 695 34.459 -6.505 -18.464 1.00 1.00 H new ATOM 0 HG21 VAL A 695 31.544 -5.683 -17.934 1.00 1.00 H new ATOM 0 HG22 VAL A 695 32.306 -7.170 -17.320 1.00 1.00 H new ATOM 0 HG23 VAL A 695 31.528 -6.037 -16.190 1.00 1.00 H new ATOM 166 N VAL A 696 32.690 -7.494 -14.724 1.00 1.00 N ATOM 167 CA VAL A 696 31.776 -7.950 -13.682 1.00 1.00 C ATOM 168 C VAL A 696 32.523 -8.274 -12.394 1.00 1.00 C ATOM 169 O VAL A 696 32.071 -7.910 -11.308 1.00 1.00 O ATOM 170 CB VAL A 696 31.009 -9.190 -14.153 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.188 -9.758 -12.992 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.066 -8.806 -15.295 1.00 1.00 C ATOM 0 H VAL A 696 32.790 -8.136 -15.510 1.00 1.00 H new ATOM 0 HA VAL A 696 31.074 -7.141 -13.481 1.00 1.00 H new ATOM 0 HB VAL A 696 31.719 -9.941 -14.501 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.643 -10.640 -13.329 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.855 -10.034 -12.175 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.480 -9.005 -12.644 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.521 -9.689 -15.629 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.359 -8.054 -14.946 1.00 1.00 H new ATOM 0 HG23 VAL A 696 30.645 -8.402 -16.125 1.00 1.00 H new ATOM 182 N LEU A 697 33.663 -8.946 -12.504 1.00 1.00 N ATOM 183 CA LEU A 697 34.428 -9.282 -11.311 1.00 1.00 C ATOM 184 C LEU A 697 34.854 -8.006 -10.589 1.00 1.00 C ATOM 185 O LEU A 697 34.753 -7.918 -9.365 1.00 1.00 O ATOM 186 CB LEU A 697 35.668 -10.095 -11.702 1.00 1.00 C ATOM 187 CG LEU A 697 35.240 -11.488 -12.184 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.436 -12.205 -12.815 1.00 1.00 C ATOM 189 CD2 LEU A 697 34.716 -12.323 -11.007 1.00 1.00 C ATOM 0 H LEU A 697 34.070 -9.262 -13.384 1.00 1.00 H new ATOM 0 HA LEU A 697 33.804 -9.877 -10.644 1.00 1.00 H new ATOM 0 HB2 LEU A 697 36.219 -9.580 -12.489 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.340 -10.185 -10.849 1.00 1.00 H new ATOM 0 HG LEU A 697 34.446 -11.372 -12.922 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.129 -13.194 -13.156 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.801 -11.626 -13.663 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.231 -12.307 -12.076 1.00 1.00 H new ATOM 0 HD21 LEU A 697 34.416 -13.308 -11.365 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.502 -12.432 -10.260 1.00 1.00 H new ATOM 0 HD23 LEU A 697 33.857 -11.823 -10.560 1.00 1.00 H new ATOM 201 N LEU A 698 35.328 -7.019 -11.344 1.00 1.00 N ATOM 202 CA LEU A 698 35.761 -5.759 -10.752 1.00 1.00 C ATOM 203 C LEU A 698 34.582 -5.037 -10.108 1.00 1.00 C ATOM 204 O LEU A 698 34.699 -4.495 -9.011 1.00 1.00 O ATOM 205 CB LEU A 698 36.381 -4.867 -11.830 1.00 1.00 C ATOM 206 CG LEU A 698 37.684 -5.500 -12.338 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.147 -4.757 -13.592 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.784 -5.419 -11.269 1.00 1.00 C ATOM 0 H LEU A 698 35.421 -7.067 -12.359 1.00 1.00 H new ATOM 0 HA LEU A 698 36.504 -5.973 -9.983 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.682 -4.738 -12.656 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.581 -3.875 -11.424 1.00 1.00 H new ATOM 0 HG LEU A 698 37.496 -6.549 -12.566 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.072 -5.202 -13.958 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.380 -4.830 -14.363 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.319 -3.708 -13.351 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.698 -5.874 -11.652 1.00 1.00 H new ATOM 0 HD22 LEU A 698 38.975 -4.375 -11.021 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.461 -5.951 -10.374 1.00 1.00 H new ATOM 220 N SER A 699 33.446 -5.029 -10.800 1.00 1.00 N ATOM 221 CA SER A 699 32.269 -4.356 -10.262 1.00 1.00 C ATOM 222 C SER A 699 31.879 -4.961 -8.918 1.00 1.00 C ATOM 223 O SER A 699 31.627 -4.235 -7.956 1.00 1.00 O ATOM 224 CB SER A 699 31.092 -4.478 -11.231 1.00 1.00 C ATOM 225 OG SER A 699 31.391 -3.779 -12.432 1.00 1.00 O ATOM 0 H SER A 699 33.316 -5.469 -11.711 1.00 1.00 H new ATOM 0 HA SER A 699 32.514 -3.303 -10.126 1.00 1.00 H new ATOM 0 HB2 SER A 699 30.894 -5.528 -11.448 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.189 -4.071 -10.776 1.00 1.00 H new ATOM 0 HG SER A 699 32.011 -4.310 -12.974 1.00 1.00 H new ATOM 231 N VAL A 700 31.855 -6.289 -8.841 1.00 1.00 N ATOM 232 CA VAL A 700 31.516 -6.954 -7.589 1.00 1.00 C ATOM 233 C VAL A 700 32.561 -6.630 -6.528 1.00 1.00 C ATOM 234 O VAL A 700 32.226 -6.316 -5.385 1.00 1.00 O ATOM 235 CB VAL A 700 31.456 -8.469 -7.787 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.383 -9.153 -6.421 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.214 -8.831 -8.603 1.00 1.00 C ATOM 0 H VAL A 700 32.063 -6.916 -9.618 1.00 1.00 H new ATOM 0 HA VAL A 700 30.539 -6.596 -7.264 1.00 1.00 H new ATOM 0 HB VAL A 700 32.347 -8.802 -8.318 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.340 -10.234 -6.557 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.267 -8.896 -5.837 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.490 -8.818 -5.894 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.173 -9.911 -8.743 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.321 -8.500 -8.073 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.262 -8.341 -9.575 1.00 1.00 H new ATOM 247 N MET A 701 33.832 -6.728 -6.906 1.00 1.00 N ATOM 248 CA MET A 701 34.922 -6.463 -5.975 1.00 1.00 C ATOM 249 C MET A 701 34.875 -5.023 -5.470 1.00 1.00 C ATOM 250 O MET A 701 35.134 -4.760 -4.297 1.00 1.00 O ATOM 251 CB MET A 701 36.259 -6.722 -6.675 1.00 1.00 C ATOM 252 CG MET A 701 36.490 -8.233 -6.791 1.00 1.00 C ATOM 253 SD MET A 701 37.970 -8.550 -7.788 1.00 1.00 S ATOM 254 CE MET A 701 39.181 -7.827 -6.654 1.00 1.00 C ATOM 0 H MET A 701 34.131 -6.988 -7.846 1.00 1.00 H new ATOM 0 HA MET A 701 34.816 -7.127 -5.117 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.258 -6.266 -7.665 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.071 -6.261 -6.113 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.607 -8.670 -5.799 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.623 -8.709 -7.248 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.161 -8.268 -6.838 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.232 -6.750 -6.814 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.881 -8.027 -5.625 1.00 1.00 H new ATOM 264 N GLY A 702 34.542 -4.097 -6.362 1.00 1.00 N ATOM 265 CA GLY A 702 34.464 -2.690 -5.979 1.00 1.00 C ATOM 266 C GLY A 702 33.397 -2.480 -4.907 1.00 1.00 C ATOM 267 O GLY A 702 33.598 -1.736 -3.946 1.00 1.00 O ATOM 0 H GLY A 702 34.325 -4.289 -7.340 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.432 -2.355 -5.606 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.232 -2.082 -6.854 1.00 1.00 H new ATOM 271 N ALA A 703 32.253 -3.126 -5.106 1.00 1.00 N ATOM 272 CA ALA A 703 31.135 -2.994 -4.175 1.00 1.00 C ATOM 273 C ALA A 703 31.520 -3.426 -2.761 1.00 1.00 C ATOM 274 O ALA A 703 31.163 -2.760 -1.788 1.00 1.00 O ATOM 275 CB ALA A 703 29.964 -3.843 -4.663 1.00 1.00 C ATOM 0 H ALA A 703 32.075 -3.743 -5.898 1.00 1.00 H new ATOM 0 HA ALA A 703 30.852 -1.942 -4.139 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.129 -3.745 -3.969 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.655 -3.503 -5.652 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.270 -4.888 -4.717 1.00 1.00 H new ATOM 281 N ILE A 704 32.246 -4.535 -2.649 1.00 1.00 N ATOM 282 CA ILE A 704 32.657 -5.022 -1.333 1.00 1.00 C ATOM 283 C ILE A 704 33.578 -4.013 -0.647 1.00 1.00 C ATOM 284 O ILE A 704 33.440 -3.750 0.547 1.00 1.00 O ATOM 285 CB ILE A 704 33.363 -6.378 -1.468 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.338 -7.445 -1.887 1.00 1.00 C ATOM 287 CG2 ILE A 704 33.999 -6.762 -0.127 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.060 -8.749 -2.237 1.00 1.00 C ATOM 0 H ILE A 704 32.557 -5.105 -3.436 1.00 1.00 H new ATOM 0 HA ILE A 704 31.766 -5.147 -0.718 1.00 1.00 H new ATOM 0 HB ILE A 704 34.144 -6.311 -2.225 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.628 -7.618 -1.078 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.765 -7.094 -2.745 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.500 -7.725 -0.224 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.726 -6.003 0.162 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.224 -6.832 0.636 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.329 -9.501 -2.533 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.752 -8.572 -3.060 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.613 -9.103 -1.367 1.00 1.00 H new ATOM 300 N LEU A 705 34.529 -3.465 -1.392 1.00 1.00 N ATOM 301 CA LEU A 705 35.464 -2.502 -0.815 1.00 1.00 C ATOM 302 C LEU A 705 34.768 -1.220 -0.356 1.00 1.00 C ATOM 303 O LEU A 705 35.077 -0.693 0.710 1.00 1.00 O ATOM 304 CB LEU A 705 36.561 -2.149 -1.829 1.00 1.00 C ATOM 305 CG LEU A 705 37.748 -3.114 -1.691 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.494 -2.847 -0.379 1.00 1.00 C ATOM 307 CD2 LEU A 705 37.252 -4.562 -1.705 1.00 1.00 C ATOM 0 H LEU A 705 34.674 -3.665 -2.382 1.00 1.00 H new ATOM 0 HA LEU A 705 35.905 -2.977 0.061 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.159 -2.199 -2.841 1.00 1.00 H new ATOM 0 HB3 LEU A 705 36.897 -1.124 -1.669 1.00 1.00 H new ATOM 0 HG LEU A 705 38.425 -2.955 -2.531 1.00 1.00 H new ATOM 0 HD11 LEU A 705 39.334 -3.537 -0.291 1.00 1.00 H new ATOM 0 HD12 LEU A 705 38.864 -1.822 -0.373 1.00 1.00 H new ATOM 0 HD13 LEU A 705 37.815 -2.993 0.462 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.101 -5.238 -1.607 1.00 1.00 H new ATOM 0 HD22 LEU A 705 36.565 -4.719 -0.874 1.00 1.00 H new ATOM 0 HD23 LEU A 705 36.737 -4.761 -2.645 1.00 1.00 H new ATOM 319 N LEU A 706 33.847 -0.709 -1.167 1.00 1.00 N ATOM 320 CA LEU A 706 33.144 0.529 -0.833 1.00 1.00 C ATOM 321 C LEU A 706 32.292 0.406 0.431 1.00 1.00 C ATOM 322 O LEU A 706 32.281 1.314 1.263 1.00 1.00 O ATOM 323 CB LEU A 706 32.245 0.938 -2.004 1.00 1.00 C ATOM 324 CG LEU A 706 33.103 1.400 -3.189 1.00 1.00 C ATOM 325 CD1 LEU A 706 32.211 1.574 -4.418 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.782 2.739 -2.868 1.00 1.00 C ATOM 0 H LEU A 706 33.570 -1.128 -2.055 1.00 1.00 H new ATOM 0 HA LEU A 706 33.905 1.286 -0.642 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.619 0.097 -2.304 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.575 1.740 -1.695 1.00 1.00 H new ATOM 0 HG LEU A 706 33.870 0.650 -3.383 1.00 1.00 H new ATOM 0 HD11 LEU A 706 32.816 1.902 -5.263 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.735 0.624 -4.660 1.00 1.00 H new ATOM 0 HD13 LEU A 706 31.445 2.320 -4.209 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.387 3.053 -3.718 1.00 1.00 H new ATOM 0 HD22 LEU A 706 33.022 3.493 -2.665 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.420 2.623 -1.992 1.00 1.00 H new ATOM 338 N ILE A 707 31.588 -0.710 0.585 1.00 1.00 N ATOM 339 CA ILE A 707 30.754 -0.905 1.770 1.00 1.00 C ATOM 340 C ILE A 707 31.612 -1.150 3.009 1.00 1.00 C ATOM 341 O ILE A 707 31.306 -0.656 4.094 1.00 1.00 O ATOM 342 CB ILE A 707 29.765 -2.053 1.547 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.831 -2.179 2.753 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.519 -3.362 1.344 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.645 -3.072 2.378 1.00 1.00 C ATOM 0 H ILE A 707 31.576 -1.482 -0.081 1.00 1.00 H new ATOM 0 HA ILE A 707 30.182 0.007 1.940 1.00 1.00 H new ATOM 0 HB ILE A 707 29.175 -1.840 0.656 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.368 -2.604 3.601 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.478 -1.194 3.060 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.806 -4.172 1.186 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.169 -3.276 0.473 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.121 -3.576 2.227 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.976 -3.166 3.233 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.105 -2.628 1.542 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.009 -4.059 2.092 1.00 1.00 H new ATOM 357 N GLY A 708 32.698 -1.902 2.840 1.00 1.00 N ATOM 358 CA GLY A 708 33.584 -2.175 3.967 1.00 1.00 C ATOM 359 C GLY A 708 34.070 -0.863 4.573 1.00 1.00 C ATOM 360 O GLY A 708 34.111 -0.708 5.793 1.00 1.00 O ATOM 0 H GLY A 708 32.980 -2.324 1.955 1.00 1.00 H new ATOM 0 HA2 GLY A 708 33.058 -2.761 4.721 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.435 -2.770 3.636 1.00 1.00 H new ATOM 364 N LEU A 709 34.430 0.084 3.713 1.00 1.00 N ATOM 365 CA LEU A 709 34.900 1.380 4.182 1.00 1.00 C ATOM 366 C LEU A 709 33.786 2.090 4.955 1.00 1.00 C ATOM 367 O LEU A 709 34.029 2.668 6.015 1.00 1.00 O ATOM 368 CB LEU A 709 35.322 2.235 2.985 1.00 1.00 C ATOM 369 CG LEU A 709 36.567 1.625 2.325 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.819 2.316 0.985 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.799 1.796 3.225 1.00 1.00 C ATOM 0 H LEU A 709 34.406 -0.020 2.699 1.00 1.00 H new ATOM 0 HA LEU A 709 35.754 1.234 4.843 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.508 2.293 2.263 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.533 3.254 3.310 1.00 1.00 H new ATOM 0 HG LEU A 709 36.394 0.560 2.170 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.702 1.885 0.514 1.00 1.00 H new ATOM 0 HD12 LEU A 709 35.956 2.175 0.335 1.00 1.00 H new ATOM 0 HD13 LEU A 709 36.979 3.382 1.150 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.669 1.357 2.738 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.978 2.857 3.399 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.626 1.296 4.178 1.00 1.00 H new ATOM 383 N ALA A 710 32.564 2.042 4.422 1.00 1.00 N ATOM 384 CA ALA A 710 31.437 2.688 5.090 1.00 1.00 C ATOM 385 C ALA A 710 31.230 2.091 6.478 1.00 1.00 C ATOM 386 O ALA A 710 30.956 2.806 7.438 1.00 1.00 O ATOM 387 CB ALA A 710 30.159 2.503 4.269 1.00 1.00 C ATOM 0 H ALA A 710 32.333 1.572 3.547 1.00 1.00 H new ATOM 0 HA ALA A 710 31.659 3.751 5.183 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.326 2.989 4.778 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.292 2.949 3.283 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.947 1.439 4.161 1.00 1.00 H new ATOM 393 N ALA A 711 31.369 0.775 6.575 1.00 1.00 N ATOM 394 CA ALA A 711 31.192 0.099 7.856 1.00 1.00 C ATOM 395 C ALA A 711 32.243 0.569 8.856 1.00 1.00 C ATOM 396 O ALA A 711 31.946 0.771 10.033 1.00 1.00 O ATOM 397 CB ALA A 711 31.306 -1.415 7.663 1.00 1.00 C ATOM 0 H ALA A 711 31.601 0.161 5.794 1.00 1.00 H new ATOM 0 HA ALA A 711 30.203 0.342 8.245 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.173 -1.915 8.622 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.537 -1.752 6.968 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.290 -1.657 7.261 1.00 1.00 H new ATOM 403 N LEU A 712 33.474 0.726 8.382 1.00 1.00 N ATOM 404 CA LEU A 712 34.566 1.158 9.247 1.00 1.00 C ATOM 405 C LEU A 712 34.317 2.562 9.800 1.00 1.00 C ATOM 406 O LEU A 712 34.552 2.818 10.980 1.00 1.00 O ATOM 407 CB LEU A 712 35.887 1.134 8.468 1.00 1.00 C ATOM 408 CG LEU A 712 37.055 1.557 9.375 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.154 0.615 10.578 1.00 1.00 C ATOM 410 CD2 LEU A 712 38.361 1.492 8.580 1.00 1.00 C ATOM 0 H LEU A 712 33.740 0.562 7.411 1.00 1.00 H new ATOM 0 HA LEU A 712 34.623 0.468 10.089 1.00 1.00 H new ATOM 0 HB2 LEU A 712 36.067 0.133 8.077 1.00 1.00 H new ATOM 0 HB3 LEU A 712 35.823 1.805 7.611 1.00 1.00 H new ATOM 0 HG LEU A 712 36.882 2.574 9.728 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.984 0.923 11.214 1.00 1.00 H new ATOM 0 HD12 LEU A 712 36.226 0.654 11.148 1.00 1.00 H new ATOM 0 HD13 LEU A 712 37.323 -0.404 10.229 1.00 1.00 H new ATOM 0 HD21 LEU A 712 39.191 1.791 9.219 1.00 1.00 H new ATOM 0 HD22 LEU A 712 38.523 0.473 8.228 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.300 2.165 7.725 1.00 1.00 H new ATOM 422 N LEU A 713 33.830 3.467 8.952 1.00 1.00 N ATOM 423 CA LEU A 713 33.551 4.831 9.397 1.00 1.00 C ATOM 424 C LEU A 713 32.383 4.847 10.375 1.00 1.00 C ATOM 425 O LEU A 713 32.396 5.567 11.374 1.00 1.00 O ATOM 426 CB LEU A 713 33.218 5.717 8.196 1.00 1.00 C ATOM 427 CG LEU A 713 34.461 5.892 7.316 1.00 1.00 C ATOM 428 CD1 LEU A 713 34.069 6.617 6.028 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.529 6.710 8.055 1.00 1.00 C ATOM 0 H LEU A 713 33.623 3.285 7.970 1.00 1.00 H new ATOM 0 HA LEU A 713 34.439 5.215 9.898 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.411 5.270 7.616 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.864 6.690 8.538 1.00 1.00 H new ATOM 0 HG LEU A 713 34.870 4.909 7.081 1.00 1.00 H new ATOM 0 HD11 LEU A 713 34.950 6.744 5.399 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.323 6.030 5.493 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.654 7.595 6.273 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.405 6.825 7.417 1.00 1.00 H new ATOM 0 HD22 LEU A 713 35.128 7.693 8.302 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.813 6.193 8.972 1.00 1.00 H new ATOM 441 N ILE A 714 31.376 4.035 10.078 1.00 1.00 N ATOM 442 CA ILE A 714 30.202 3.949 10.938 1.00 1.00 C ATOM 443 C ILE A 714 30.596 3.418 12.312 1.00 1.00 C ATOM 444 O ILE A 714 30.158 3.940 13.338 1.00 1.00 O ATOM 445 CB ILE A 714 29.156 3.029 10.310 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.565 3.692 9.064 1.00 1.00 C ATOM 447 CG2 ILE A 714 28.037 2.766 11.317 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.806 2.644 8.248 1.00 1.00 C ATOM 0 H ILE A 714 31.348 3.432 9.256 1.00 1.00 H new ATOM 0 HA ILE A 714 29.778 4.947 11.050 1.00 1.00 H new ATOM 0 HB ILE A 714 29.629 2.088 10.031 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.894 4.502 9.352 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.359 4.134 8.462 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.291 2.110 10.869 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.452 2.290 12.206 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.569 3.710 11.596 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.383 3.112 7.359 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.490 1.850 7.950 1.00 1.00 H new ATOM 0 HD13 ILE A 714 27.003 2.223 8.853 1.00 1.00 H new ATOM 460 N TRP A 715 31.433 2.384 12.327 1.00 1.00 N ATOM 461 CA TRP A 715 31.879 1.811 13.591 1.00 1.00 C ATOM 462 C TRP A 715 32.559 2.900 14.409 1.00 1.00 C ATOM 463 O TRP A 715 32.300 3.051 15.602 1.00 1.00 O ATOM 464 CB TRP A 715 32.874 0.675 13.330 1.00 1.00 C ATOM 465 CG TRP A 715 33.279 -0.012 14.611 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.698 0.139 15.835 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.376 -0.953 14.805 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.360 -0.667 16.745 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.402 -1.354 16.161 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.337 -1.496 13.935 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.351 -2.262 16.638 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.293 -2.407 14.411 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.300 -2.790 15.760 1.00 1.00 C ATOM 0 H TRP A 715 31.810 1.933 11.493 1.00 1.00 H new ATOM 0 HA TRP A 715 31.022 1.413 14.134 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.428 -0.052 12.652 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.759 1.072 12.834 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.859 0.782 16.058 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.107 -0.743 17.730 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.340 -1.210 12.893 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.351 -2.553 17.678 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 37.028 -2.816 13.734 1.00 1.00 H new ATOM 0 HH2 TRP A 715 37.038 -3.492 16.119 1.00 1.00 H new ATOM 484 N LYS A 716 33.447 3.646 13.761 1.00 1.00 N ATOM 485 CA LYS A 716 34.182 4.706 14.438 1.00 1.00 C ATOM 486 C LYS A 716 33.233 5.763 14.991 1.00 1.00 C ATOM 487 O LYS A 716 33.414 6.236 16.112 1.00 1.00 O ATOM 488 CB LYS A 716 35.172 5.360 13.453 1.00 1.00 C ATOM 489 CG LYS A 716 36.090 6.421 14.115 1.00 1.00 C ATOM 490 CD LYS A 716 37.310 5.831 14.877 1.00 1.00 C ATOM 491 CE LYS A 716 36.944 5.134 16.193 1.00 1.00 C ATOM 492 NZ LYS A 716 38.182 4.962 17.005 1.00 1.00 N ATOM 0 H LYS A 716 33.674 3.537 12.773 1.00 1.00 H new ATOM 0 HA LYS A 716 34.729 4.267 15.273 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.792 4.584 13.003 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.612 5.829 12.644 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.453 7.101 13.344 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.496 7.015 14.810 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.820 5.118 14.229 1.00 1.00 H new ATOM 0 HD3 LYS A 716 38.017 6.633 15.087 1.00 1.00 H new ATOM 0 HE2 LYS A 716 36.211 5.725 16.742 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.486 4.165 15.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.947 4.490 17.901 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.866 4.382 16.477 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.599 5.894 17.204 1.00 1.00 H new ATOM 506 N LEU A 717 32.230 6.146 14.210 1.00 1.00 N ATOM 507 CA LEU A 717 31.286 7.161 14.657 1.00 1.00 C ATOM 508 C LEU A 717 30.544 6.693 15.902 1.00 1.00 C ATOM 509 O LEU A 717 30.370 7.455 16.852 1.00 1.00 O ATOM 510 CB LEU A 717 30.283 7.456 13.538 1.00 1.00 C ATOM 511 CG LEU A 717 30.950 8.318 12.457 1.00 1.00 C ATOM 512 CD1 LEU A 717 30.022 8.433 11.245 1.00 1.00 C ATOM 513 CD2 LEU A 717 31.247 9.723 12.998 1.00 1.00 C ATOM 0 H LEU A 717 32.051 5.775 13.277 1.00 1.00 H new ATOM 0 HA LEU A 717 31.838 8.068 14.903 1.00 1.00 H new ATOM 0 HB2 LEU A 717 29.925 6.523 13.103 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.413 7.973 13.943 1.00 1.00 H new ATOM 0 HG LEU A 717 31.887 7.844 12.164 1.00 1.00 H new ATOM 0 HD11 LEU A 717 30.498 9.045 10.479 1.00 1.00 H new ATOM 0 HD12 LEU A 717 29.823 7.439 10.843 1.00 1.00 H new ATOM 0 HD13 LEU A 717 29.083 8.896 11.548 1.00 1.00 H new ATOM 0 HD21 LEU A 717 31.720 10.321 12.219 1.00 1.00 H new ATOM 0 HD22 LEU A 717 30.316 10.199 13.306 1.00 1.00 H new ATOM 0 HD23 LEU A 717 31.917 9.649 13.855 1.00 1.00 H new ATOM 525 N LEU A 718 30.120 5.435 15.904 1.00 1.00 N ATOM 526 CA LEU A 718 29.414 4.894 17.059 1.00 1.00 C ATOM 527 C LEU A 718 30.337 4.895 18.275 1.00 1.00 C ATOM 528 O LEU A 718 29.920 5.231 19.383 1.00 1.00 O ATOM 529 CB LEU A 718 28.933 3.468 16.770 1.00 1.00 C ATOM 530 CG LEU A 718 27.800 3.491 15.733 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.430 2.057 15.350 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.565 4.194 16.312 1.00 1.00 C ATOM 0 H LEU A 718 30.249 4.780 15.133 1.00 1.00 H new ATOM 0 HA LEU A 718 28.546 5.520 17.266 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.762 2.865 16.400 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.584 3.000 17.691 1.00 1.00 H new ATOM 0 HG LEU A 718 28.140 4.034 14.851 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.626 2.073 14.614 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.301 1.558 14.925 1.00 1.00 H new ATOM 0 HD13 LEU A 718 27.099 1.517 16.237 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.769 4.204 15.567 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.225 3.660 17.199 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.822 5.218 16.581 1.00 1.00 H new ATOM 544 N ILE A 719 31.590 4.522 18.059 1.00 1.00 N ATOM 545 CA ILE A 719 32.560 4.491 19.147 1.00 1.00 C ATOM 546 C ILE A 719 32.791 5.890 19.719 1.00 1.00 C ATOM 547 O ILE A 719 32.873 6.071 20.934 1.00 1.00 O ATOM 548 CB ILE A 719 33.883 3.897 18.659 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.682 2.410 18.359 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.948 4.054 19.748 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.897 1.862 17.608 1.00 1.00 C ATOM 0 H ILE A 719 31.958 4.239 17.151 1.00 1.00 H new ATOM 0 HA ILE A 719 32.158 3.862 19.941 1.00 1.00 H new ATOM 0 HB ILE A 719 34.208 4.417 17.758 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.539 1.859 19.288 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.781 2.269 17.762 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.890 3.631 19.399 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.086 5.112 19.972 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.627 3.532 20.649 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.747 0.803 17.398 1.00 1.00 H new ATOM 0 HD12 ILE A 719 35.020 2.404 16.671 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.790 1.988 18.220 1.00 1.00 H new ATOM 563 N THR A 720 32.881 6.880 18.831 1.00 1.00 N ATOM 564 CA THR A 720 33.086 8.268 19.236 1.00 1.00 C ATOM 565 C THR A 720 31.910 8.780 20.073 1.00 1.00 C ATOM 566 O THR A 720 32.103 9.492 21.058 1.00 1.00 O ATOM 567 CB THR A 720 33.254 9.151 17.994 1.00 1.00 C ATOM 568 OG1 THR A 720 34.199 8.553 17.117 1.00 1.00 O ATOM 569 CG2 THR A 720 33.753 10.536 18.407 1.00 1.00 C ATOM 0 H THR A 720 32.815 6.744 17.822 1.00 1.00 H new ATOM 0 HA THR A 720 33.988 8.313 19.847 1.00 1.00 H new ATOM 0 HB THR A 720 32.293 9.250 17.489 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.742 7.918 16.527 1.00 1.00 H new ATOM 0 HG21 THR A 720 33.871 11.160 17.521 1.00 1.00 H new ATOM 0 HG22 THR A 720 33.031 10.997 19.081 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.713 10.441 18.914 1.00 1.00 H new ATOM 577 N ILE A 721 30.690 8.442 19.655 1.00 1.00 N ATOM 578 CA ILE A 721 29.471 8.889 20.336 1.00 1.00 C ATOM 579 C ILE A 721 29.369 8.368 21.764 1.00 1.00 C ATOM 580 O ILE A 721 28.989 9.112 22.669 1.00 1.00 O ATOM 581 CB ILE A 721 28.236 8.430 19.554 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.133 9.213 18.237 1.00 1.00 C ATOM 583 CG2 ILE A 721 26.976 8.651 20.402 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.345 10.511 18.449 1.00 1.00 C ATOM 0 H ILE A 721 30.517 7.854 18.840 1.00 1.00 H new ATOM 0 HA ILE A 721 29.519 9.977 20.379 1.00 1.00 H new ATOM 0 HB ILE A 721 28.327 7.368 19.325 1.00 1.00 H new ATOM 0 HG12 ILE A 721 29.131 9.442 17.864 1.00 1.00 H new ATOM 0 HG13 ILE A 721 27.642 8.601 17.480 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.099 8.324 19.843 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.053 8.076 21.325 1.00 1.00 H new ATOM 0 HG23 ILE A 721 26.879 9.710 20.641 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.280 11.055 17.507 1.00 1.00 H new ATOM 0 HD12 ILE A 721 26.341 10.274 18.801 1.00 1.00 H new ATOM 0 HD13 ILE A 721 27.853 11.128 19.190 1.00 1.00 H new ATOM 596 N HIS A 722 29.711 7.105 21.981 1.00 1.00 N ATOM 597 CA HIS A 722 29.638 6.564 23.330 1.00 1.00 C ATOM 598 C HIS A 722 30.456 7.443 24.268 1.00 1.00 C ATOM 599 O HIS A 722 29.992 7.818 25.345 1.00 1.00 O ATOM 600 CB HIS A 722 30.178 5.132 23.358 1.00 1.00 C ATOM 601 CG HIS A 722 29.185 4.203 22.717 1.00 1.00 C ATOM 602 ND1 HIS A 722 28.947 4.202 21.351 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.375 3.226 23.240 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.029 3.251 21.101 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.646 2.625 22.218 1.00 1.00 N ATOM 0 H HIS A 722 30.032 6.454 21.265 1.00 1.00 H new ATOM 0 HA HIS A 722 28.598 6.549 23.654 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.130 5.082 22.830 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.367 4.824 24.387 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.388 4.811 20.662 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.313 2.964 24.286 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.648 3.021 20.117 1.00 1.00 H new