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 73:sc= 0.845 USER MOD Single : A 701 MET CE :methyl 163:sc= -0.0125 (180deg=-0.341) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 75:sc= 0.462 USER MOD Single : A 722 HIS : no HE2:sc= 0.746 K(o=0.75,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.494 -7.143 -16.237 1.00 1.00 N ATOM 151 CA VAL A 695 34.719 -5.964 -15.857 1.00 1.00 C ATOM 152 C VAL A 695 33.745 -6.299 -14.730 1.00 1.00 C ATOM 153 O VAL A 695 33.583 -5.529 -13.785 1.00 1.00 O ATOM 154 CB VAL A 695 33.949 -5.432 -17.067 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.942 -4.373 -16.609 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.936 -4.803 -18.054 1.00 1.00 C ATOM 0 HA VAL A 695 35.409 -5.198 -15.504 1.00 1.00 H new ATOM 0 HB VAL A 695 33.417 -6.251 -17.550 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.394 -3.995 -17.472 1.00 1.00 H new ATOM 0 HG12 VAL A 695 32.242 -4.818 -15.902 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.472 -3.551 -16.127 1.00 1.00 H new ATOM 0 HG21 VAL A 695 34.393 -4.422 -18.919 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.465 -3.983 -17.567 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.654 -5.555 -18.379 1.00 1.00 H new ATOM 166 N VAL A 696 33.085 -7.446 -14.848 1.00 1.00 N ATOM 167 CA VAL A 696 32.107 -7.882 -13.855 1.00 1.00 C ATOM 168 C VAL A 696 32.767 -8.244 -12.527 1.00 1.00 C ATOM 169 O VAL A 696 32.260 -7.885 -11.463 1.00 1.00 O ATOM 170 CB VAL A 696 31.342 -9.096 -14.387 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.410 -9.625 -13.296 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.518 -8.691 -15.615 1.00 1.00 C ATOM 0 H VAL A 696 33.210 -8.094 -15.625 1.00 1.00 H new ATOM 0 HA VAL A 696 31.424 -7.052 -13.676 1.00 1.00 H new ATOM 0 HB VAL A 696 32.050 -9.874 -14.672 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.864 -10.490 -13.672 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.998 -9.917 -12.426 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.704 -8.845 -13.011 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.975 -9.558 -15.991 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.809 -7.911 -15.336 1.00 1.00 H new ATOM 0 HG23 VAL A 696 31.184 -8.315 -16.392 1.00 1.00 H new ATOM 182 N LEU A 697 33.893 -8.950 -12.588 1.00 1.00 N ATOM 183 CA LEU A 697 34.591 -9.338 -11.364 1.00 1.00 C ATOM 184 C LEU A 697 34.986 -8.086 -10.587 1.00 1.00 C ATOM 185 O LEU A 697 34.857 -8.038 -9.364 1.00 1.00 O ATOM 186 CB LEU A 697 35.846 -10.153 -11.714 1.00 1.00 C ATOM 187 CG LEU A 697 36.574 -10.589 -10.434 1.00 1.00 C ATOM 188 CD1 LEU A 697 35.661 -11.485 -9.591 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.834 -11.371 -10.812 1.00 1.00 C ATOM 0 H LEU A 697 34.335 -9.260 -13.453 1.00 1.00 H new ATOM 0 HA LEU A 697 33.931 -9.951 -10.751 1.00 1.00 H new ATOM 0 HB2 LEU A 697 35.567 -11.030 -12.298 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.514 -9.556 -12.335 1.00 1.00 H new ATOM 0 HG LEU A 697 36.843 -9.705 -9.856 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.186 -11.789 -8.685 1.00 1.00 H new ATOM 0 HD12 LEU A 697 34.760 -10.935 -9.321 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.387 -12.369 -10.166 1.00 1.00 H new ATOM 0 HD21 LEU A 697 38.354 -11.683 -9.906 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.556 -12.251 -11.392 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.491 -10.737 -11.408 1.00 1.00 H new ATOM 201 N LEU A 698 35.471 -7.077 -11.295 1.00 1.00 N ATOM 202 CA LEU A 698 35.880 -5.835 -10.654 1.00 1.00 C ATOM 203 C LEU A 698 34.677 -5.134 -10.020 1.00 1.00 C ATOM 204 O LEU A 698 34.772 -4.591 -8.919 1.00 1.00 O ATOM 205 CB LEU A 698 36.519 -4.910 -11.694 1.00 1.00 C ATOM 206 CG LEU A 698 37.858 -5.497 -12.161 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.299 -4.791 -13.443 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.942 -5.300 -11.093 1.00 1.00 C ATOM 0 H LEU A 698 35.591 -7.092 -12.308 1.00 1.00 H new ATOM 0 HA LEU A 698 36.602 -6.067 -9.871 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.849 -4.787 -12.545 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.675 -3.920 -11.266 1.00 1.00 H new ATOM 0 HG LEU A 698 37.724 -6.564 -12.338 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.250 -5.205 -13.778 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.546 -4.939 -14.217 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.416 -3.725 -13.249 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.882 -5.724 -11.446 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.074 -4.235 -10.900 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.641 -5.801 -10.173 1.00 1.00 H new ATOM 220 N SER A 699 33.555 -5.130 -10.736 1.00 1.00 N ATOM 221 CA SER A 699 32.354 -4.463 -10.237 1.00 1.00 C ATOM 222 C SER A 699 31.911 -5.031 -8.887 1.00 1.00 C ATOM 223 O SER A 699 31.639 -4.274 -7.954 1.00 1.00 O ATOM 224 CB SER A 699 31.221 -4.620 -11.253 1.00 1.00 C ATOM 225 OG SER A 699 31.576 -3.958 -12.459 1.00 1.00 O ATOM 0 H SER A 699 33.452 -5.573 -11.649 1.00 1.00 H new ATOM 0 HA SER A 699 32.590 -3.408 -10.097 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.034 -5.676 -11.446 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.298 -4.201 -10.853 1.00 1.00 H new ATOM 0 HG SER A 699 32.262 -4.477 -12.927 1.00 1.00 H new ATOM 231 N VAL A 700 31.844 -6.356 -8.773 1.00 1.00 N ATOM 232 CA VAL A 700 31.437 -6.962 -7.507 1.00 1.00 C ATOM 233 C VAL A 700 32.471 -6.640 -6.430 1.00 1.00 C ATOM 234 O VAL A 700 32.120 -6.343 -5.286 1.00 1.00 O ATOM 235 CB VAL A 700 31.279 -8.483 -7.649 1.00 1.00 C ATOM 236 CG1 VAL A 700 30.061 -8.804 -8.515 1.00 1.00 C ATOM 237 CG2 VAL A 700 32.520 -9.076 -8.311 1.00 1.00 C ATOM 0 H VAL A 700 32.060 -7.016 -9.520 1.00 1.00 H new ATOM 0 HA VAL A 700 30.470 -6.548 -7.219 1.00 1.00 H new ATOM 0 HB VAL A 700 31.149 -8.912 -6.655 1.00 1.00 H new ATOM 0 HG11 VAL A 700 29.957 -9.885 -8.610 1.00 1.00 H new ATOM 0 HG12 VAL A 700 29.165 -8.393 -8.050 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.191 -8.364 -9.504 1.00 1.00 H new ATOM 0 HG21 VAL A 700 32.400 -10.155 -8.408 1.00 1.00 H new ATOM 0 HG22 VAL A 700 32.651 -8.635 -9.299 1.00 1.00 H new ATOM 0 HG23 VAL A 700 33.396 -8.862 -7.699 1.00 1.00 H new ATOM 247 N MET A 701 33.750 -6.716 -6.796 1.00 1.00 N ATOM 248 CA MET A 701 34.825 -6.446 -5.849 1.00 1.00 C ATOM 249 C MET A 701 34.758 -5.003 -5.354 1.00 1.00 C ATOM 250 O MET A 701 34.997 -4.729 -4.177 1.00 1.00 O ATOM 251 CB MET A 701 36.183 -6.686 -6.522 1.00 1.00 C ATOM 252 CG MET A 701 36.438 -8.192 -6.663 1.00 1.00 C ATOM 253 SD MET A 701 37.988 -8.472 -7.564 1.00 1.00 S ATOM 254 CE MET A 701 39.150 -8.012 -6.250 1.00 1.00 C ATOM 0 H MET A 701 34.063 -6.961 -7.735 1.00 1.00 H new ATOM 0 HA MET A 701 34.710 -7.118 -4.998 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.201 -6.212 -7.503 1.00 1.00 H new ATOM 0 HB3 MET A 701 36.977 -6.228 -5.932 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.491 -8.655 -5.678 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.609 -8.662 -7.192 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.142 -8.395 -6.491 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.191 -6.926 -6.165 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.816 -8.438 -5.304 1.00 1.00 H new ATOM 264 N GLY A 702 34.427 -4.086 -6.259 1.00 1.00 N ATOM 265 CA GLY A 702 34.331 -2.677 -5.891 1.00 1.00 C ATOM 266 C GLY A 702 33.250 -2.477 -4.839 1.00 1.00 C ATOM 267 O GLY A 702 33.430 -1.742 -3.868 1.00 1.00 O ATOM 0 H GLY A 702 34.224 -4.289 -7.238 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.290 -2.328 -5.507 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.104 -2.079 -6.773 1.00 1.00 H new ATOM 271 N ALA A 703 32.118 -3.132 -5.061 1.00 1.00 N ATOM 272 CA ALA A 703 30.987 -3.023 -4.151 1.00 1.00 C ATOM 273 C ALA A 703 31.384 -3.448 -2.741 1.00 1.00 C ATOM 274 O ALA A 703 30.976 -2.827 -1.759 1.00 1.00 O ATOM 275 CB ALA A 703 29.840 -3.902 -4.654 1.00 1.00 C ATOM 0 H ALA A 703 31.959 -3.743 -5.862 1.00 1.00 H new ATOM 0 HA ALA A 703 30.664 -1.982 -4.118 1.00 1.00 H new ATOM 0 HB1 ALA A 703 28.993 -3.820 -3.973 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.539 -3.573 -5.648 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.170 -4.940 -4.700 1.00 1.00 H new ATOM 281 N ILE A 704 32.186 -4.508 -2.648 1.00 1.00 N ATOM 282 CA ILE A 704 32.631 -5.003 -1.346 1.00 1.00 C ATOM 283 C ILE A 704 33.495 -3.961 -0.641 1.00 1.00 C ATOM 284 O ILE A 704 33.347 -3.722 0.558 1.00 1.00 O ATOM 285 CB ILE A 704 33.429 -6.297 -1.539 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.475 -7.394 -2.020 1.00 1.00 C ATOM 287 CG2 ILE A 704 34.075 -6.725 -0.214 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.269 -8.613 -2.493 1.00 1.00 C ATOM 0 H ILE A 704 32.537 -5.035 -3.448 1.00 1.00 H new ATOM 0 HA ILE A 704 31.756 -5.201 -0.726 1.00 1.00 H new ATOM 0 HB ILE A 704 34.217 -6.133 -2.274 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.801 -7.680 -1.212 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.855 -7.016 -2.833 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.639 -7.646 -0.365 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.747 -5.940 0.133 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.298 -6.893 0.532 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.580 -9.386 -2.833 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.924 -8.324 -3.315 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.869 -8.998 -1.669 1.00 1.00 H new ATOM 300 N LEU A 705 34.416 -3.365 -1.383 1.00 1.00 N ATOM 301 CA LEU A 705 35.319 -2.373 -0.815 1.00 1.00 C ATOM 302 C LEU A 705 34.563 -1.134 -0.322 1.00 1.00 C ATOM 303 O LEU A 705 34.838 -0.626 0.764 1.00 1.00 O ATOM 304 CB LEU A 705 36.351 -1.970 -1.879 1.00 1.00 C ATOM 305 CG LEU A 705 37.353 -0.950 -1.317 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.090 -1.539 -0.113 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.377 -0.594 -2.399 1.00 1.00 C ATOM 0 H LEU A 705 34.558 -3.549 -2.376 1.00 1.00 H new ATOM 0 HA LEU A 705 35.819 -2.814 0.047 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.884 -2.855 -2.227 1.00 1.00 H new ATOM 0 HB3 LEU A 705 35.840 -1.545 -2.743 1.00 1.00 H new ATOM 0 HG LEU A 705 36.809 -0.058 -1.006 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.797 -0.806 0.275 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.370 -1.796 0.664 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.629 -2.436 -0.419 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.089 0.130 -2.002 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.908 -1.494 -2.707 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.863 -0.164 -3.259 1.00 1.00 H new ATOM 319 N LEU A 706 33.628 -0.641 -1.130 1.00 1.00 N ATOM 320 CA LEU A 706 32.868 0.555 -0.769 1.00 1.00 C ATOM 321 C LEU A 706 31.973 0.347 0.454 1.00 1.00 C ATOM 322 O LEU A 706 31.895 1.219 1.318 1.00 1.00 O ATOM 323 CB LEU A 706 32.016 1.002 -1.959 1.00 1.00 C ATOM 324 CG LEU A 706 32.929 1.483 -3.094 1.00 1.00 C ATOM 325 CD1 LEU A 706 32.093 1.728 -4.349 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.643 2.785 -2.699 1.00 1.00 C ATOM 0 H LEU A 706 33.379 -1.046 -2.032 1.00 1.00 H new ATOM 0 HA LEU A 706 33.593 1.326 -0.507 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.394 0.176 -2.304 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.342 1.804 -1.656 1.00 1.00 H new ATOM 0 HG LEU A 706 33.678 0.716 -3.288 1.00 1.00 H new ATOM 0 HD11 LEU A 706 32.740 2.070 -5.156 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.602 0.801 -4.646 1.00 1.00 H new ATOM 0 HD13 LEU A 706 31.340 2.488 -4.142 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.286 3.110 -3.517 1.00 1.00 H new ATOM 0 HD22 LEU A 706 32.903 3.557 -2.491 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.248 2.613 -1.809 1.00 1.00 H new ATOM 338 N ILE A 707 31.306 -0.802 0.548 1.00 1.00 N ATOM 339 CA ILE A 707 30.447 -1.058 1.702 1.00 1.00 C ATOM 340 C ILE A 707 31.297 -1.281 2.950 1.00 1.00 C ATOM 341 O ILE A 707 30.954 -0.823 4.040 1.00 1.00 O ATOM 342 CB ILE A 707 29.526 -2.263 1.442 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.518 -2.406 2.583 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.345 -3.547 1.332 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.409 -3.378 2.164 1.00 1.00 C ATOM 0 H ILE A 707 31.341 -1.553 -0.142 1.00 1.00 H new ATOM 0 HA ILE A 707 29.815 -0.185 1.865 1.00 1.00 H new ATOM 0 HB ILE A 707 28.997 -2.095 0.504 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.017 -2.772 3.480 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.091 -1.434 2.830 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.678 -4.389 1.148 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.053 -3.458 0.508 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.890 -3.712 2.262 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.690 -3.481 2.976 1.00 1.00 H new ATOM 0 HD12 ILE A 707 26.904 -2.993 1.278 1.00 1.00 H new ATOM 0 HD13 ILE A 707 27.844 -4.352 1.939 1.00 1.00 H new ATOM 357 N GLY A 708 32.415 -1.982 2.778 1.00 1.00 N ATOM 358 CA GLY A 708 33.301 -2.248 3.903 1.00 1.00 C ATOM 359 C GLY A 708 33.794 -0.944 4.523 1.00 1.00 C ATOM 360 O GLY A 708 33.809 -0.799 5.743 1.00 1.00 O ATOM 0 H GLY A 708 32.723 -2.369 1.886 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.776 -2.838 4.654 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.152 -2.842 3.569 1.00 1.00 H new ATOM 364 N LEU A 709 34.188 0.008 3.683 1.00 1.00 N ATOM 365 CA LEU A 709 34.670 1.289 4.192 1.00 1.00 C ATOM 366 C LEU A 709 33.560 1.984 4.964 1.00 1.00 C ATOM 367 O LEU A 709 33.789 2.549 6.034 1.00 1.00 O ATOM 368 CB LEU A 709 35.112 2.185 3.034 1.00 1.00 C ATOM 369 CG LEU A 709 36.385 1.626 2.394 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.652 2.371 1.084 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.588 1.801 3.333 1.00 1.00 C ATOM 0 H LEU A 709 34.184 -0.078 2.667 1.00 1.00 H new ATOM 0 HA LEU A 709 35.519 1.106 4.850 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.319 2.248 2.289 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.291 3.198 3.395 1.00 1.00 H new ATOM 0 HG LEU A 709 36.246 0.562 2.203 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.558 1.979 0.621 1.00 1.00 H new ATOM 0 HD12 LEU A 709 35.809 2.231 0.408 1.00 1.00 H new ATOM 0 HD13 LEU A 709 36.780 3.434 1.289 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.482 1.397 2.858 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.735 2.861 3.542 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.401 1.270 4.266 1.00 1.00 H new ATOM 383 N ALA A 710 32.353 1.936 4.415 1.00 1.00 N ATOM 384 CA ALA A 710 31.217 2.563 5.073 1.00 1.00 C ATOM 385 C ALA A 710 31.015 1.946 6.457 1.00 1.00 C ATOM 386 O ALA A 710 30.682 2.640 7.417 1.00 1.00 O ATOM 387 CB ALA A 710 29.960 2.374 4.221 1.00 1.00 C ATOM 0 H ALA A 710 32.138 1.477 3.530 1.00 1.00 H new ATOM 0 HA ALA A 710 31.409 3.630 5.188 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.111 2.845 4.716 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.110 2.833 3.244 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.762 1.309 4.095 1.00 1.00 H new ATOM 393 N ALA A 711 31.223 0.635 6.546 1.00 1.00 N ATOM 394 CA ALA A 711 31.067 -0.072 7.815 1.00 1.00 C ATOM 395 C ALA A 711 32.118 0.387 8.827 1.00 1.00 C ATOM 396 O ALA A 711 31.810 0.605 9.999 1.00 1.00 O ATOM 397 CB ALA A 711 31.203 -1.577 7.589 1.00 1.00 C ATOM 0 H ALA A 711 31.498 0.044 5.761 1.00 1.00 H new ATOM 0 HA ALA A 711 30.077 0.153 8.213 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.086 -2.100 8.538 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.433 -1.911 6.893 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.187 -1.795 7.174 1.00 1.00 H new ATOM 403 N LEU A 712 33.357 0.521 8.366 1.00 1.00 N ATOM 404 CA LEU A 712 34.451 0.945 9.242 1.00 1.00 C ATOM 405 C LEU A 712 34.216 2.356 9.771 1.00 1.00 C ATOM 406 O LEU A 712 34.469 2.635 10.944 1.00 1.00 O ATOM 407 CB LEU A 712 35.791 0.907 8.489 1.00 1.00 C ATOM 408 CG LEU A 712 36.447 -0.483 8.589 1.00 1.00 C ATOM 409 CD1 LEU A 712 35.655 -1.516 7.784 1.00 1.00 C ATOM 410 CD2 LEU A 712 37.868 -0.406 8.025 1.00 1.00 C ATOM 0 H LEU A 712 33.631 0.345 7.399 1.00 1.00 H new ATOM 0 HA LEU A 712 34.485 0.252 10.083 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.630 1.161 7.441 1.00 1.00 H new ATOM 0 HB3 LEU A 712 36.464 1.660 8.900 1.00 1.00 H new ATOM 0 HG LEU A 712 36.463 -0.786 9.636 1.00 1.00 H new ATOM 0 HD11 LEU A 712 36.136 -2.490 7.869 1.00 1.00 H new ATOM 0 HD12 LEU A 712 34.638 -1.578 8.172 1.00 1.00 H new ATOM 0 HD13 LEU A 712 35.625 -1.216 6.737 1.00 1.00 H new ATOM 0 HD21 LEU A 712 38.340 -1.386 8.092 1.00 1.00 H new ATOM 0 HD22 LEU A 712 37.829 -0.093 6.982 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.449 0.316 8.599 1.00 1.00 H new ATOM 422 N LEU A 713 33.729 3.242 8.909 1.00 1.00 N ATOM 423 CA LEU A 713 33.461 4.620 9.304 1.00 1.00 C ATOM 424 C LEU A 713 32.322 4.682 10.320 1.00 1.00 C ATOM 425 O LEU A 713 32.374 5.436 11.291 1.00 1.00 O ATOM 426 CB LEU A 713 33.078 5.437 8.064 1.00 1.00 C ATOM 427 CG LEU A 713 34.286 5.557 7.128 1.00 1.00 C ATOM 428 CD1 LEU A 713 33.852 6.211 5.816 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.384 6.406 7.781 1.00 1.00 C ATOM 0 H LEU A 713 33.512 3.031 7.935 1.00 1.00 H new ATOM 0 HA LEU A 713 34.360 5.032 9.763 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.249 4.958 7.543 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.737 6.429 8.362 1.00 1.00 H new ATOM 0 HG LEU A 713 34.679 4.560 6.931 1.00 1.00 H new ATOM 0 HD11 LEU A 713 34.711 6.296 5.150 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.084 5.600 5.341 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.451 7.204 6.020 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.235 6.482 7.105 1.00 1.00 H new ATOM 0 HD22 LEU A 713 34.997 7.403 7.991 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.701 5.937 8.712 1.00 1.00 H new ATOM 441 N ILE A 714 31.297 3.874 10.080 1.00 1.00 N ATOM 442 CA ILE A 714 30.152 3.843 10.982 1.00 1.00 C ATOM 443 C ILE A 714 30.580 3.363 12.367 1.00 1.00 C ATOM 444 O ILE A 714 30.181 3.938 13.379 1.00 1.00 O ATOM 445 CB ILE A 714 29.062 2.925 10.423 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.448 3.562 9.166 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.976 2.712 11.479 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.304 4.510 9.555 1.00 1.00 C ATOM 0 H ILE A 714 31.234 3.241 9.283 1.00 1.00 H new ATOM 0 HA ILE A 714 29.752 4.853 11.069 1.00 1.00 H new ATOM 0 HB ILE A 714 29.500 1.962 10.161 1.00 1.00 H new ATOM 0 HG12 ILE A 714 29.213 4.110 8.617 1.00 1.00 H new ATOM 0 HG13 ILE A 714 28.074 2.784 8.501 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.202 2.058 11.078 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.415 2.253 12.365 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.536 3.673 11.748 1.00 1.00 H new ATOM 0 HD11 ILE A 714 26.878 4.954 8.656 1.00 1.00 H new ATOM 0 HD12 ILE A 714 26.532 3.951 10.084 1.00 1.00 H new ATOM 0 HD13 ILE A 714 27.689 5.298 10.202 1.00 1.00 H new ATOM 460 N TRP A 715 31.404 2.320 12.405 1.00 1.00 N ATOM 461 CA TRP A 715 31.881 1.797 13.681 1.00 1.00 C ATOM 462 C TRP A 715 32.616 2.915 14.422 1.00 1.00 C ATOM 463 O TRP A 715 32.380 3.162 15.604 1.00 1.00 O ATOM 464 CB TRP A 715 32.839 0.623 13.422 1.00 1.00 C ATOM 465 CG TRP A 715 33.423 0.095 14.703 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.990 0.376 15.961 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.575 -0.788 14.861 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.796 -0.288 16.869 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.788 -1.014 16.241 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.445 -1.409 13.946 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.825 -1.829 16.697 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.490 -2.231 14.402 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.679 -2.439 15.775 1.00 1.00 C ATOM 0 H TRP A 715 31.751 1.827 11.582 1.00 1.00 H new ATOM 0 HA TRP A 715 31.043 1.446 14.283 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.306 -0.176 12.907 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.643 0.947 12.761 1.00 1.00 H new ATOM 0 HD1 TRP A 715 32.154 1.013 16.211 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.672 -0.246 17.881 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.309 -1.253 12.886 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.966 -1.987 17.756 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 37.151 -2.705 13.691 1.00 1.00 H new ATOM 0 HH2 TRP A 715 37.484 -3.070 16.120 1.00 1.00 H new ATOM 484 N LYS A 716 33.515 3.590 13.714 1.00 1.00 N ATOM 485 CA LYS A 716 34.293 4.672 14.310 1.00 1.00 C ATOM 486 C LYS A 716 33.375 5.776 14.838 1.00 1.00 C ATOM 487 O LYS A 716 33.573 6.269 15.949 1.00 1.00 O ATOM 488 CB LYS A 716 35.256 5.255 13.256 1.00 1.00 C ATOM 489 CG LYS A 716 36.199 6.345 13.828 1.00 1.00 C ATOM 490 CD LYS A 716 37.433 5.803 14.603 1.00 1.00 C ATOM 491 CE LYS A 716 37.086 5.197 15.969 1.00 1.00 C ATOM 492 NZ LYS A 716 38.325 5.123 16.795 1.00 1.00 N ATOM 0 H LYS A 716 33.723 3.409 12.732 1.00 1.00 H new ATOM 0 HA LYS A 716 34.863 4.270 15.147 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.856 4.448 12.836 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.675 5.679 12.437 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.550 6.969 13.006 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.624 6.989 14.494 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.929 5.046 13.995 1.00 1.00 H new ATOM 0 HD3 LYS A 716 38.146 6.615 14.746 1.00 1.00 H new ATOM 0 HE2 LYS A 716 36.334 5.806 16.471 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.658 4.203 15.842 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 38.099 4.713 17.724 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 39.027 4.525 16.314 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.714 6.079 16.924 1.00 1.00 H new ATOM 506 N LEU A 717 32.377 6.165 14.053 1.00 1.00 N ATOM 507 CA LEU A 717 31.462 7.217 14.486 1.00 1.00 C ATOM 508 C LEU A 717 30.720 6.797 15.752 1.00 1.00 C ATOM 509 O LEU A 717 30.560 7.590 16.680 1.00 1.00 O ATOM 510 CB LEU A 717 30.446 7.511 13.380 1.00 1.00 C ATOM 511 CG LEU A 717 31.141 8.221 12.210 1.00 1.00 C ATOM 512 CD1 LEU A 717 30.185 8.282 11.015 1.00 1.00 C ATOM 513 CD2 LEU A 717 31.543 9.649 12.612 1.00 1.00 C ATOM 0 H LEU A 717 32.182 5.777 13.130 1.00 1.00 H new ATOM 0 HA LEU A 717 32.045 8.113 14.698 1.00 1.00 H new ATOM 0 HB2 LEU A 717 29.991 6.582 13.035 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.641 8.135 13.769 1.00 1.00 H new ATOM 0 HG LEU A 717 32.039 7.664 11.942 1.00 1.00 H new ATOM 0 HD11 LEU A 717 30.675 8.786 10.182 1.00 1.00 H new ATOM 0 HD12 LEU A 717 29.911 7.270 10.716 1.00 1.00 H new ATOM 0 HD13 LEU A 717 29.287 8.834 11.295 1.00 1.00 H new ATOM 0 HD21 LEU A 717 32.035 10.139 11.771 1.00 1.00 H new ATOM 0 HD22 LEU A 717 30.653 10.213 12.891 1.00 1.00 H new ATOM 0 HD23 LEU A 717 32.227 9.609 13.460 1.00 1.00 H new ATOM 525 N LEU A 718 30.277 5.546 15.790 1.00 1.00 N ATOM 526 CA LEU A 718 29.563 5.034 16.956 1.00 1.00 C ATOM 527 C LEU A 718 30.475 5.013 18.185 1.00 1.00 C ATOM 528 O LEU A 718 30.049 5.357 19.289 1.00 1.00 O ATOM 529 CB LEU A 718 29.050 3.620 16.671 1.00 1.00 C ATOM 530 CG LEU A 718 27.913 3.678 15.644 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.554 2.257 15.207 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.675 4.350 16.256 1.00 1.00 C ATOM 0 H LEU A 718 30.397 4.871 15.034 1.00 1.00 H new ATOM 0 HA LEU A 718 28.720 5.694 17.160 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.862 2.998 16.294 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.696 3.159 17.593 1.00 1.00 H new ATOM 0 HG LEU A 718 28.242 4.260 14.783 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.746 2.294 14.477 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.427 1.783 14.758 1.00 1.00 H new ATOM 0 HD13 LEU A 718 27.233 1.680 16.074 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.876 4.384 15.515 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.342 3.779 17.123 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.927 5.365 16.565 1.00 1.00 H new ATOM 544 N ILE A 719 31.726 4.608 17.989 1.00 1.00 N ATOM 545 CA ILE A 719 32.681 4.546 19.092 1.00 1.00 C ATOM 546 C ILE A 719 32.929 5.933 19.677 1.00 1.00 C ATOM 547 O ILE A 719 33.008 6.099 20.894 1.00 1.00 O ATOM 548 CB ILE A 719 34.011 3.946 18.614 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.886 2.417 18.542 1.00 1.00 C ATOM 550 CG2 ILE A 719 35.133 4.327 19.587 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.204 1.784 19.903 1.00 1.00 C ATOM 0 H ILE A 719 32.101 4.320 17.085 1.00 1.00 H new ATOM 0 HA ILE A 719 32.255 3.909 19.868 1.00 1.00 H new ATOM 0 HB ILE A 719 34.248 4.338 17.625 1.00 1.00 H new ATOM 0 HG12 ILE A 719 32.877 2.143 18.235 1.00 1.00 H new ATOM 0 HG13 ILE A 719 34.566 2.026 17.785 1.00 1.00 H new ATOM 0 HG21 ILE A 719 36.074 3.898 19.243 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.223 5.412 19.631 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.900 3.941 20.580 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.110 0.700 19.831 1.00 1.00 H new ATOM 0 HD12 ILE A 719 35.222 2.041 20.195 1.00 1.00 H new ATOM 0 HD13 ILE A 719 33.506 2.160 20.651 1.00 1.00 H new ATOM 563 N THR A 720 33.037 6.925 18.798 1.00 1.00 N ATOM 564 CA THR A 720 33.262 8.306 19.211 1.00 1.00 C ATOM 565 C THR A 720 32.096 8.831 20.050 1.00 1.00 C ATOM 566 O THR A 720 32.297 9.528 21.043 1.00 1.00 O ATOM 567 CB THR A 720 33.434 9.190 17.975 1.00 1.00 C ATOM 568 OG1 THR A 720 34.580 8.768 17.252 1.00 1.00 O ATOM 569 CG2 THR A 720 33.609 10.644 18.411 1.00 1.00 C ATOM 0 H THR A 720 32.972 6.796 17.788 1.00 1.00 H new ATOM 0 HA THR A 720 34.165 8.334 19.821 1.00 1.00 H new ATOM 0 HB THR A 720 32.553 9.107 17.339 1.00 1.00 H new ATOM 0 HG1 THR A 720 34.377 7.938 16.772 1.00 1.00 H new ATOM 0 HG21 THR A 720 33.732 11.275 17.531 1.00 1.00 H new ATOM 0 HG22 THR A 720 32.729 10.965 18.968 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.491 10.730 19.045 1.00 1.00 H new ATOM 577 N ILE A 721 30.878 8.510 19.625 1.00 1.00 N ATOM 578 CA ILE A 721 29.660 8.963 20.299 1.00 1.00 C ATOM 579 C ILE A 721 29.543 8.438 21.727 1.00 1.00 C ATOM 580 O ILE A 721 29.133 9.176 22.624 1.00 1.00 O ATOM 581 CB ILE A 721 28.429 8.540 19.496 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.372 9.346 18.194 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.161 8.803 20.316 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.328 8.739 17.252 1.00 1.00 C ATOM 0 H ILE A 721 30.705 7.929 18.805 1.00 1.00 H new ATOM 0 HA ILE A 721 29.718 10.050 20.357 1.00 1.00 H new ATOM 0 HB ILE A 721 28.494 7.476 19.266 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.120 10.384 18.409 1.00 1.00 H new ATOM 0 HG13 ILE A 721 29.351 9.348 17.714 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.286 8.500 19.740 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.202 8.230 21.243 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.092 9.866 20.549 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.292 9.316 16.328 1.00 1.00 H new ATOM 0 HD12 ILE A 721 27.598 7.708 17.025 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.349 8.760 17.731 1.00 1.00 H new ATOM 596 N HIS A 722 29.885 7.177 21.951 1.00 1.00 N ATOM 597 CA HIS A 722 29.787 6.635 23.303 1.00 1.00 C ATOM 598 C HIS A 722 30.545 7.533 24.276 1.00 1.00 C ATOM 599 O HIS A 722 30.037 7.877 25.344 1.00 1.00 O ATOM 600 CB HIS A 722 30.357 5.217 23.352 1.00 1.00 C ATOM 601 CG HIS A 722 29.387 4.269 22.706 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.213 4.212 21.334 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.525 3.339 23.233 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.278 3.277 21.082 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.826 2.714 22.205 1.00 1.00 N ATOM 0 H HIS A 722 30.222 6.526 21.242 1.00 1.00 H new ATOM 0 HA HIS A 722 28.736 6.599 23.591 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.317 5.181 22.837 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.539 4.921 24.385 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.704 4.776 20.640 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.408 3.125 24.285 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.935 3.014 20.092 1.00 1.00 H new