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 71:sc= 1.12 USER MOD Single : A 701 MET CE :methyl 159:sc= -0.0534 (180deg=-0.651) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 79:sc= 0.58 USER MOD Single : A 722 HIS : no HE2:sc= 0.412 K(o=0.41,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.132 -6.952 -16.175 1.00 1.00 N ATOM 151 CA VAL A 695 34.327 -5.826 -15.721 1.00 1.00 C ATOM 152 C VAL A 695 33.365 -6.247 -14.606 1.00 1.00 C ATOM 153 O VAL A 695 33.176 -5.518 -13.634 1.00 1.00 O ATOM 154 CB VAL A 695 33.565 -5.205 -16.891 1.00 1.00 C ATOM 155 CG1 VAL A 695 34.464 -5.198 -18.130 1.00 1.00 C ATOM 156 CG2 VAL A 695 32.298 -6.008 -17.183 1.00 1.00 C ATOM 0 HA VAL A 695 35.001 -5.073 -15.311 1.00 1.00 H new ATOM 0 HB VAL A 695 33.282 -4.184 -16.633 1.00 1.00 H new ATOM 0 HG11 VAL A 695 33.925 -4.756 -18.968 1.00 1.00 H new ATOM 0 HG12 VAL A 695 35.361 -4.613 -17.926 1.00 1.00 H new ATOM 0 HG13 VAL A 695 34.747 -6.220 -18.380 1.00 1.00 H new ATOM 0 HG21 VAL A 695 31.765 -5.555 -18.019 1.00 1.00 H new ATOM 0 HG22 VAL A 695 32.567 -7.033 -17.438 1.00 1.00 H new ATOM 0 HG23 VAL A 695 31.657 -6.010 -16.301 1.00 1.00 H new ATOM 166 N VAL A 696 32.760 -7.426 -14.754 1.00 1.00 N ATOM 167 CA VAL A 696 31.814 -7.940 -13.760 1.00 1.00 C ATOM 168 C VAL A 696 32.503 -8.295 -12.448 1.00 1.00 C ATOM 169 O VAL A 696 32.005 -7.966 -11.371 1.00 1.00 O ATOM 170 CB VAL A 696 31.139 -9.205 -14.298 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.300 -9.861 -13.198 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.233 -8.855 -15.477 1.00 1.00 C ATOM 0 H VAL A 696 32.907 -8.044 -15.552 1.00 1.00 H new ATOM 0 HA VAL A 696 31.084 -7.153 -13.573 1.00 1.00 H new ATOM 0 HB VAL A 696 31.913 -9.898 -14.627 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.824 -10.760 -13.590 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.944 -10.128 -12.360 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.534 -9.163 -12.860 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.758 -9.761 -15.852 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.467 -8.152 -15.151 1.00 1.00 H new ATOM 0 HG23 VAL A 696 30.827 -8.402 -16.270 1.00 1.00 H new ATOM 182 N LEU A 697 33.637 -8.976 -12.537 1.00 1.00 N ATOM 183 CA LEU A 697 34.347 -9.362 -11.327 1.00 1.00 C ATOM 184 C LEU A 697 34.776 -8.121 -10.558 1.00 1.00 C ATOM 185 O LEU A 697 34.633 -8.063 -9.338 1.00 1.00 O ATOM 186 CB LEU A 697 35.576 -10.206 -11.691 1.00 1.00 C ATOM 187 CG LEU A 697 36.343 -10.602 -10.422 1.00 1.00 C ATOM 188 CD1 LEU A 697 35.449 -11.447 -9.512 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.581 -11.411 -10.812 1.00 1.00 C ATOM 0 H LEU A 697 34.076 -9.266 -13.411 1.00 1.00 H new ATOM 0 HA LEU A 697 33.683 -9.955 -10.698 1.00 1.00 H new ATOM 0 HB2 LEU A 697 35.265 -11.101 -12.230 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.228 -9.642 -12.358 1.00 1.00 H new ATOM 0 HG LEU A 697 36.644 -9.700 -9.888 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.002 -11.723 -8.614 1.00 1.00 H new ATOM 0 HD12 LEU A 697 34.567 -10.871 -9.232 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.141 -12.349 -10.041 1.00 1.00 H new ATOM 0 HD21 LEU A 697 38.129 -11.694 -9.913 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.275 -12.309 -11.348 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.223 -10.807 -11.453 1.00 1.00 H new ATOM 201 N LEU A 698 35.307 -7.138 -11.268 1.00 1.00 N ATOM 202 CA LEU A 698 35.760 -5.915 -10.623 1.00 1.00 C ATOM 203 C LEU A 698 34.585 -5.177 -9.993 1.00 1.00 C ATOM 204 O LEU A 698 34.692 -4.655 -8.885 1.00 1.00 O ATOM 205 CB LEU A 698 36.467 -5.021 -11.643 1.00 1.00 C ATOM 206 CG LEU A 698 37.804 -5.672 -12.036 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.374 -4.986 -13.273 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.830 -5.554 -10.901 1.00 1.00 C ATOM 0 H LEU A 698 35.434 -7.161 -12.280 1.00 1.00 H new ATOM 0 HA LEU A 698 36.464 -6.174 -9.832 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.840 -4.886 -12.524 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.640 -4.031 -11.221 1.00 1.00 H new ATOM 0 HG LEU A 698 37.612 -6.725 -12.240 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.321 -5.453 -13.544 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.671 -5.084 -14.100 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.539 -3.930 -13.060 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.766 -6.023 -11.206 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.007 -4.502 -10.678 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.447 -6.054 -10.011 1.00 1.00 H new ATOM 220 N SER A 699 33.468 -5.135 -10.711 1.00 1.00 N ATOM 221 CA SER A 699 32.287 -4.449 -10.204 1.00 1.00 C ATOM 222 C SER A 699 31.842 -5.047 -8.874 1.00 1.00 C ATOM 223 O SER A 699 31.567 -4.318 -7.921 1.00 1.00 O ATOM 224 CB SER A 699 31.155 -4.565 -11.217 1.00 1.00 C ATOM 225 OG SER A 699 31.564 -3.967 -12.439 1.00 1.00 O ATOM 0 H SER A 699 33.356 -5.561 -11.631 1.00 1.00 H new ATOM 0 HA SER A 699 32.537 -3.400 -10.047 1.00 1.00 H new ATOM 0 HB2 SER A 699 30.899 -5.612 -11.378 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.259 -4.073 -10.838 1.00 1.00 H new ATOM 0 HG SER A 699 32.248 -4.526 -12.864 1.00 1.00 H new ATOM 231 N VAL A 700 31.787 -6.372 -8.807 1.00 1.00 N ATOM 232 CA VAL A 700 31.388 -7.038 -7.573 1.00 1.00 C ATOM 233 C VAL A 700 32.409 -6.741 -6.475 1.00 1.00 C ATOM 234 O VAL A 700 32.044 -6.431 -5.339 1.00 1.00 O ATOM 235 CB VAL A 700 31.296 -8.549 -7.801 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.020 -9.258 -6.472 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.162 -8.848 -8.784 1.00 1.00 C ATOM 0 H VAL A 700 32.010 -6.999 -9.580 1.00 1.00 H new ATOM 0 HA VAL A 700 30.411 -6.666 -7.266 1.00 1.00 H new ATOM 0 HB VAL A 700 32.240 -8.909 -8.211 1.00 1.00 H new ATOM 0 HG11 VAL A 700 30.955 -10.333 -6.640 1.00 1.00 H new ATOM 0 HG12 VAL A 700 31.829 -9.048 -5.773 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.079 -8.898 -6.056 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.096 -9.924 -8.947 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.220 -8.484 -8.374 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.362 -8.349 -9.732 1.00 1.00 H new ATOM 247 N MET A 701 33.689 -6.854 -6.817 1.00 1.00 N ATOM 248 CA MET A 701 34.748 -6.606 -5.844 1.00 1.00 C ATOM 249 C MET A 701 34.723 -5.159 -5.363 1.00 1.00 C ATOM 250 O MET A 701 34.894 -4.890 -4.174 1.00 1.00 O ATOM 251 CB MET A 701 36.111 -6.911 -6.468 1.00 1.00 C ATOM 252 CG MET A 701 36.324 -8.426 -6.526 1.00 1.00 C ATOM 253 SD MET A 701 37.863 -8.786 -7.413 1.00 1.00 S ATOM 254 CE MET A 701 39.013 -8.208 -6.139 1.00 1.00 C ATOM 0 H MET A 701 34.016 -7.112 -7.748 1.00 1.00 H new ATOM 0 HA MET A 701 34.580 -7.259 -4.988 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.166 -6.488 -7.471 1.00 1.00 H new ATOM 0 HB3 MET A 701 36.903 -6.445 -5.882 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.368 -8.837 -5.517 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.482 -8.903 -7.028 1.00 1.00 H new ATOM 0 HE1 MET A 701 39.991 -8.662 -6.299 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.103 -7.123 -6.195 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.638 -8.490 -5.155 1.00 1.00 H new ATOM 264 N GLY A 702 34.487 -4.238 -6.289 1.00 1.00 N ATOM 265 CA GLY A 702 34.428 -2.826 -5.939 1.00 1.00 C ATOM 266 C GLY A 702 33.353 -2.586 -4.891 1.00 1.00 C ATOM 267 O GLY A 702 33.554 -1.840 -3.932 1.00 1.00 O ATOM 0 H GLY A 702 34.335 -4.441 -7.277 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.395 -2.498 -5.559 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.217 -2.232 -6.829 1.00 1.00 H new ATOM 271 N ALA A 703 32.205 -3.217 -5.098 1.00 1.00 N ATOM 272 CA ALA A 703 31.092 -3.058 -4.174 1.00 1.00 C ATOM 273 C ALA A 703 31.496 -3.459 -2.764 1.00 1.00 C ATOM 274 O ALA A 703 31.107 -2.809 -1.797 1.00 1.00 O ATOM 275 CB ALA A 703 29.909 -3.918 -4.619 1.00 1.00 C ATOM 0 H ALA A 703 32.022 -3.836 -5.888 1.00 1.00 H new ATOM 0 HA ALA A 703 30.804 -2.007 -4.175 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.083 -3.790 -3.920 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.591 -3.612 -5.616 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.208 -4.966 -4.639 1.00 1.00 H new ATOM 281 N ILE A 704 32.265 -4.535 -2.651 1.00 1.00 N ATOM 282 CA ILE A 704 32.689 -5.001 -1.335 1.00 1.00 C ATOM 283 C ILE A 704 33.574 -3.970 -0.632 1.00 1.00 C ATOM 284 O ILE A 704 33.420 -3.725 0.564 1.00 1.00 O ATOM 285 CB ILE A 704 33.459 -6.306 -1.458 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.512 -7.423 -1.900 1.00 1.00 C ATOM 287 CG2 ILE A 704 34.055 -6.654 -0.096 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.331 -8.649 -2.309 1.00 1.00 C ATOM 0 H ILE A 704 32.602 -5.092 -3.436 1.00 1.00 H new ATOM 0 HA ILE A 704 31.788 -5.154 -0.741 1.00 1.00 H new ATOM 0 HB ILE A 704 34.253 -6.198 -2.197 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.831 -7.680 -1.089 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.899 -7.086 -2.736 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.611 -7.589 -0.170 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.727 -5.857 0.222 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.253 -6.765 0.634 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.659 -9.447 -2.625 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.994 -8.385 -3.133 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.925 -8.989 -1.461 1.00 1.00 H new ATOM 300 N LEU A 705 34.517 -3.383 -1.356 1.00 1.00 N ATOM 301 CA LEU A 705 35.408 -2.406 -0.736 1.00 1.00 C ATOM 302 C LEU A 705 34.630 -1.186 -0.246 1.00 1.00 C ATOM 303 O LEU A 705 34.899 -0.674 0.840 1.00 1.00 O ATOM 304 CB LEU A 705 36.495 -1.947 -1.724 1.00 1.00 C ATOM 305 CG LEU A 705 37.706 -2.897 -1.688 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.490 -2.718 -0.379 1.00 1.00 C ATOM 307 CD2 LEU A 705 37.235 -4.350 -1.815 1.00 1.00 C ATOM 0 H LEU A 705 34.685 -3.558 -2.347 1.00 1.00 H new ATOM 0 HA LEU A 705 35.880 -2.895 0.116 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.084 -1.913 -2.733 1.00 1.00 H new ATOM 0 HB3 LEU A 705 36.814 -0.935 -1.476 1.00 1.00 H new ATOM 0 HG LEU A 705 38.361 -2.656 -2.525 1.00 1.00 H new ATOM 0 HD11 LEU A 705 39.343 -3.397 -0.370 1.00 1.00 H new ATOM 0 HD12 LEU A 705 38.844 -1.690 -0.305 1.00 1.00 H new ATOM 0 HD13 LEU A 705 37.840 -2.940 0.468 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.098 -5.016 -1.789 1.00 1.00 H new ATOM 0 HD22 LEU A 705 36.567 -4.589 -0.988 1.00 1.00 H new ATOM 0 HD23 LEU A 705 36.705 -4.480 -2.759 1.00 1.00 H new ATOM 319 N LEU A 706 33.686 -0.705 -1.052 1.00 1.00 N ATOM 320 CA LEU A 706 32.909 0.481 -0.692 1.00 1.00 C ATOM 321 C LEU A 706 32.044 0.271 0.548 1.00 1.00 C ATOM 322 O LEU A 706 31.965 1.153 1.404 1.00 1.00 O ATOM 323 CB LEU A 706 32.012 0.878 -1.865 1.00 1.00 C ATOM 324 CG LEU A 706 32.877 1.299 -3.056 1.00 1.00 C ATOM 325 CD1 LEU A 706 31.984 1.558 -4.270 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.664 2.571 -2.715 1.00 1.00 C ATOM 0 H LEU A 706 33.441 -1.114 -1.953 1.00 1.00 H new ATOM 0 HA LEU A 706 33.623 1.272 -0.461 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.372 0.041 -2.146 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.355 1.697 -1.572 1.00 1.00 H new ATOM 0 HG LEU A 706 33.581 0.498 -3.284 1.00 1.00 H new ATOM 0 HD11 LEU A 706 32.600 1.858 -5.118 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.439 0.648 -4.521 1.00 1.00 H new ATOM 0 HD13 LEU A 706 31.275 2.353 -4.037 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.275 2.861 -3.570 1.00 1.00 H new ATOM 0 HD22 LEU A 706 32.969 3.376 -2.477 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.308 2.381 -1.856 1.00 1.00 H new ATOM 338 N ILE A 707 31.403 -0.886 0.658 1.00 1.00 N ATOM 339 CA ILE A 707 30.566 -1.146 1.824 1.00 1.00 C ATOM 340 C ILE A 707 31.441 -1.338 3.059 1.00 1.00 C ATOM 341 O ILE A 707 31.130 -0.830 4.135 1.00 1.00 O ATOM 342 CB ILE A 707 29.679 -2.374 1.591 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.839 -2.656 2.840 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.545 -3.584 1.271 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.723 -3.647 2.493 1.00 1.00 C ATOM 0 H ILE A 707 31.443 -1.642 -0.026 1.00 1.00 H new ATOM 0 HA ILE A 707 29.914 -0.288 1.987 1.00 1.00 H new ATOM 0 HB ILE A 707 29.014 -2.176 0.750 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.469 -3.064 3.630 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.411 -1.729 3.220 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.909 -4.454 1.106 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.129 -3.386 0.372 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.219 -3.780 2.105 1.00 1.00 H new ATOM 0 HD11 ILE A 707 27.125 -3.848 3.382 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.087 -3.222 1.717 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.162 -4.578 2.133 1.00 1.00 H new ATOM 357 N GLY A 708 32.546 -2.059 2.890 1.00 1.00 N ATOM 358 CA GLY A 708 33.451 -2.286 4.006 1.00 1.00 C ATOM 359 C GLY A 708 33.951 -0.961 4.560 1.00 1.00 C ATOM 360 O GLY A 708 34.003 -0.768 5.774 1.00 1.00 O ATOM 0 H GLY A 708 32.830 -2.487 2.009 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.940 -2.845 4.789 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.295 -2.893 3.680 1.00 1.00 H new ATOM 364 N LEU A 709 34.312 -0.039 3.674 1.00 1.00 N ATOM 365 CA LEU A 709 34.786 1.260 4.120 1.00 1.00 C ATOM 366 C LEU A 709 33.681 1.980 4.884 1.00 1.00 C ATOM 367 O LEU A 709 33.922 2.543 5.946 1.00 1.00 O ATOM 368 CB LEU A 709 35.230 2.099 2.916 1.00 1.00 C ATOM 369 CG LEU A 709 36.525 1.510 2.338 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.818 2.127 0.970 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.706 1.793 3.275 1.00 1.00 C ATOM 0 H LEU A 709 34.286 -0.165 2.662 1.00 1.00 H new ATOM 0 HA LEU A 709 35.640 1.119 4.783 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.449 2.107 2.156 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.391 3.134 3.218 1.00 1.00 H new ATOM 0 HG LEU A 709 36.394 0.433 2.235 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.738 1.702 0.569 1.00 1.00 H new ATOM 0 HD12 LEU A 709 35.993 1.913 0.290 1.00 1.00 H new ATOM 0 HD13 LEU A 709 36.931 3.206 1.074 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.616 1.369 2.851 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.827 2.870 3.392 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.514 1.341 4.248 1.00 1.00 H new ATOM 383 N ALA A 710 32.466 1.940 4.349 1.00 1.00 N ATOM 384 CA ALA A 710 31.346 2.591 5.020 1.00 1.00 C ATOM 385 C ALA A 710 31.175 2.022 6.427 1.00 1.00 C ATOM 386 O ALA A 710 30.886 2.754 7.375 1.00 1.00 O ATOM 387 CB ALA A 710 30.061 2.366 4.223 1.00 1.00 C ATOM 0 H ALA A 710 32.233 1.475 3.472 1.00 1.00 H new ATOM 0 HA ALA A 710 31.550 3.660 5.086 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.229 2.855 4.729 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.175 2.786 3.224 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.862 1.297 4.147 1.00 1.00 H new ATOM 393 N ALA A 711 31.367 0.714 6.553 1.00 1.00 N ATOM 394 CA ALA A 711 31.239 0.066 7.851 1.00 1.00 C ATOM 395 C ALA A 711 32.284 0.603 8.827 1.00 1.00 C ATOM 396 O ALA A 711 31.994 0.803 10.006 1.00 1.00 O ATOM 397 CB ALA A 711 31.411 -1.447 7.703 1.00 1.00 C ATOM 0 H ALA A 711 31.608 0.089 5.784 1.00 1.00 H new ATOM 0 HA ALA A 711 30.245 0.282 8.243 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.313 -1.922 8.679 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.645 -1.836 7.032 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.397 -1.663 7.292 1.00 1.00 H new ATOM 403 N LEU A 712 33.502 0.818 8.334 1.00 1.00 N ATOM 404 CA LEU A 712 34.589 1.314 9.182 1.00 1.00 C ATOM 405 C LEU A 712 34.272 2.692 9.753 1.00 1.00 C ATOM 406 O LEU A 712 34.489 2.941 10.940 1.00 1.00 O ATOM 407 CB LEU A 712 35.886 1.396 8.371 1.00 1.00 C ATOM 408 CG LEU A 712 36.403 -0.020 8.071 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.554 0.048 7.062 1.00 1.00 C ATOM 410 CD2 LEU A 712 36.905 -0.690 9.359 1.00 1.00 C ATOM 0 H LEU A 712 33.762 0.659 7.361 1.00 1.00 H new ATOM 0 HA LEU A 712 34.705 0.615 10.011 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.710 1.934 7.439 1.00 1.00 H new ATOM 0 HB3 LEU A 712 36.638 1.958 8.926 1.00 1.00 H new ATOM 0 HG LEU A 712 35.583 -0.606 7.656 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.916 -0.959 6.854 1.00 1.00 H new ATOM 0 HD12 LEU A 712 37.201 0.505 6.138 1.00 1.00 H new ATOM 0 HD13 LEU A 712 38.366 0.647 7.476 1.00 1.00 H new ATOM 0 HD21 LEU A 712 37.268 -1.692 9.130 1.00 1.00 H new ATOM 0 HD22 LEU A 712 37.716 -0.099 9.784 1.00 1.00 H new ATOM 0 HD23 LEU A 712 36.088 -0.755 10.077 1.00 1.00 H new ATOM 422 N LEU A 713 33.741 3.580 8.917 1.00 1.00 N ATOM 423 CA LEU A 713 33.380 4.921 9.369 1.00 1.00 C ATOM 424 C LEU A 713 32.194 4.881 10.327 1.00 1.00 C ATOM 425 O LEU A 713 32.170 5.591 11.332 1.00 1.00 O ATOM 426 CB LEU A 713 33.021 5.801 8.170 1.00 1.00 C ATOM 427 CG LEU A 713 34.288 6.425 7.577 1.00 1.00 C ATOM 428 CD1 LEU A 713 35.286 5.325 7.227 1.00 1.00 C ATOM 429 CD2 LEU A 713 33.926 7.209 6.311 1.00 1.00 C ATOM 0 H LEU A 713 33.552 3.398 7.931 1.00 1.00 H new ATOM 0 HA LEU A 713 34.241 5.337 9.892 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.510 5.206 7.413 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.330 6.585 8.479 1.00 1.00 H new ATOM 0 HG LEU A 713 34.735 7.099 8.308 1.00 1.00 H new ATOM 0 HD11 LEU A 713 36.187 5.771 6.805 1.00 1.00 H new ATOM 0 HD12 LEU A 713 35.545 4.768 8.128 1.00 1.00 H new ATOM 0 HD13 LEU A 713 34.841 4.648 6.498 1.00 1.00 H new ATOM 0 HD21 LEU A 713 34.827 7.654 5.888 1.00 1.00 H new ATOM 0 HD22 LEU A 713 33.477 6.535 5.581 1.00 1.00 H new ATOM 0 HD23 LEU A 713 33.216 7.997 6.562 1.00 1.00 H new ATOM 441 N ILE A 714 31.211 4.043 10.004 1.00 1.00 N ATOM 442 CA ILE A 714 30.027 3.929 10.848 1.00 1.00 C ATOM 443 C ILE A 714 30.421 3.410 12.229 1.00 1.00 C ATOM 444 O ILE A 714 29.983 3.943 13.250 1.00 1.00 O ATOM 445 CB ILE A 714 28.995 2.991 10.197 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.405 3.665 8.947 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.872 2.689 11.192 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.631 2.640 8.108 1.00 1.00 C ATOM 0 H ILE A 714 31.210 3.443 9.179 1.00 1.00 H new ATOM 0 HA ILE A 714 29.575 4.915 10.958 1.00 1.00 H new ATOM 0 HB ILE A 714 29.484 2.060 9.912 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.743 4.479 9.242 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.204 4.105 8.351 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.143 2.025 10.728 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.289 2.208 12.077 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.382 3.619 11.481 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.218 3.129 7.226 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.304 1.841 7.798 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.820 2.221 8.703 1.00 1.00 H new ATOM 460 N TRP A 715 31.273 2.389 12.256 1.00 1.00 N ATOM 461 CA TRP A 715 31.736 1.837 13.526 1.00 1.00 C ATOM 462 C TRP A 715 32.485 2.927 14.301 1.00 1.00 C ATOM 463 O TRP A 715 32.254 3.127 15.491 1.00 1.00 O ATOM 464 CB TRP A 715 32.649 0.626 13.257 1.00 1.00 C ATOM 465 CG TRP A 715 33.110 -0.018 14.534 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.634 0.233 15.781 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.150 -1.025 14.698 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.314 -0.558 16.687 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.258 -1.349 16.069 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.000 -1.683 13.790 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.179 -2.292 16.526 1.00 1.00 C ATOM 472 CZ3 TRP A 715 35.930 -2.632 14.248 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.018 -2.936 15.613 1.00 1.00 C ATOM 0 H TRP A 715 31.652 1.932 11.426 1.00 1.00 H new ATOM 0 HA TRP A 715 30.889 1.501 14.124 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.113 -0.106 12.653 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.515 0.945 12.677 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.851 0.936 16.025 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.138 -0.557 17.692 1.00 1.00 H new ATOM 0 HE3 TRP A 715 34.937 -1.458 12.736 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.243 -2.523 17.579 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.580 -3.130 13.544 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.734 -3.667 15.959 1.00 1.00 H new ATOM 484 N LYS A 716 33.393 3.623 13.625 1.00 1.00 N ATOM 485 CA LYS A 716 34.182 4.669 14.273 1.00 1.00 C ATOM 486 C LYS A 716 33.286 5.775 14.834 1.00 1.00 C ATOM 487 O LYS A 716 33.514 6.266 15.940 1.00 1.00 O ATOM 488 CB LYS A 716 35.176 5.241 13.244 1.00 1.00 C ATOM 489 CG LYS A 716 35.921 6.532 13.695 1.00 1.00 C ATOM 490 CD LYS A 716 37.041 6.292 14.738 1.00 1.00 C ATOM 491 CE LYS A 716 36.505 6.058 16.155 1.00 1.00 C ATOM 492 NZ LYS A 716 37.643 6.161 17.114 1.00 1.00 N ATOM 0 H LYS A 716 33.601 3.485 12.636 1.00 1.00 H new ATOM 0 HA LYS A 716 34.725 4.241 15.115 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.916 4.475 13.012 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.637 5.454 12.321 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.355 7.012 12.818 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.195 7.229 14.113 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.634 5.429 14.433 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.711 7.152 14.747 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.738 6.794 16.396 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.037 5.076 16.226 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.296 6.005 18.082 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.359 5.443 16.882 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.069 7.108 17.047 1.00 1.00 H new ATOM 506 N LEU A 717 32.287 6.174 14.067 1.00 1.00 N ATOM 507 CA LEU A 717 31.395 7.234 14.514 1.00 1.00 C ATOM 508 C LEU A 717 30.639 6.821 15.776 1.00 1.00 C ATOM 509 O LEU A 717 30.499 7.613 16.707 1.00 1.00 O ATOM 510 CB LEU A 717 30.412 7.588 13.395 1.00 1.00 C ATOM 511 CG LEU A 717 29.448 8.687 13.855 1.00 1.00 C ATOM 512 CD1 LEU A 717 30.234 9.918 14.316 1.00 1.00 C ATOM 513 CD2 LEU A 717 28.543 9.078 12.687 1.00 1.00 C ATOM 0 H LEU A 717 32.073 5.789 13.147 1.00 1.00 H new ATOM 0 HA LEU A 717 31.994 8.111 14.757 1.00 1.00 H new ATOM 0 HB2 LEU A 717 30.960 7.922 12.514 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.849 6.701 13.103 1.00 1.00 H new ATOM 0 HG LEU A 717 28.849 8.314 14.686 1.00 1.00 H new ATOM 0 HD11 LEU A 717 29.539 10.693 14.641 1.00 1.00 H new ATOM 0 HD12 LEU A 717 30.886 9.644 15.146 1.00 1.00 H new ATOM 0 HD13 LEU A 717 30.837 10.295 13.490 1.00 1.00 H new ATOM 0 HD21 LEU A 717 27.854 9.860 13.006 1.00 1.00 H new ATOM 0 HD22 LEU A 717 29.153 9.447 11.862 1.00 1.00 H new ATOM 0 HD23 LEU A 717 27.976 8.207 12.358 1.00 1.00 H new ATOM 525 N LEU A 718 30.165 5.582 15.815 1.00 1.00 N ATOM 526 CA LEU A 718 29.439 5.095 16.985 1.00 1.00 C ATOM 527 C LEU A 718 30.357 5.073 18.208 1.00 1.00 C ATOM 528 O LEU A 718 29.946 5.444 19.307 1.00 1.00 O ATOM 529 CB LEU A 718 28.903 3.682 16.721 1.00 1.00 C ATOM 530 CG LEU A 718 27.806 3.735 15.652 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.405 2.311 15.263 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.576 4.483 16.185 1.00 1.00 C ATOM 0 H LEU A 718 30.267 4.902 15.061 1.00 1.00 H new ATOM 0 HA LEU A 718 28.603 5.768 17.179 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.713 3.031 16.392 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.506 3.256 17.642 1.00 1.00 H new ATOM 0 HG LEU A 718 28.190 4.263 14.779 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.625 2.348 14.503 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.273 1.784 14.867 1.00 1.00 H new ATOM 0 HD13 LEU A 718 27.031 1.785 16.142 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.806 4.512 15.414 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.190 3.968 17.065 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.858 5.501 16.455 1.00 1.00 H new ATOM 544 N ILE A 719 31.593 4.631 18.012 1.00 1.00 N ATOM 545 CA ILE A 719 32.551 4.553 19.111 1.00 1.00 C ATOM 546 C ILE A 719 32.841 5.929 19.697 1.00 1.00 C ATOM 547 O ILE A 719 32.900 6.100 20.915 1.00 1.00 O ATOM 548 CB ILE A 719 33.858 3.927 18.628 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.609 2.453 18.294 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.905 4.040 19.739 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.823 1.865 17.569 1.00 1.00 C ATOM 0 H ILE A 719 31.955 4.323 17.110 1.00 1.00 H new ATOM 0 HA ILE A 719 32.108 3.931 19.889 1.00 1.00 H new ATOM 0 HB ILE A 719 34.219 4.444 17.739 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.415 1.893 19.209 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.721 2.359 17.668 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.842 3.595 19.403 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.068 5.090 19.980 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.552 3.515 20.626 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.635 0.817 17.336 1.00 1.00 H new ATOM 0 HD12 ILE A 719 34.997 2.416 16.645 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.702 1.943 18.209 1.00 1.00 H new ATOM 563 N THR A 720 32.999 6.904 18.822 1.00 1.00 N ATOM 564 CA THR A 720 33.260 8.272 19.245 1.00 1.00 C ATOM 565 C THR A 720 32.109 8.799 20.099 1.00 1.00 C ATOM 566 O THR A 720 32.324 9.471 21.107 1.00 1.00 O ATOM 567 CB THR A 720 33.432 9.150 18.008 1.00 1.00 C ATOM 568 OG1 THR A 720 34.370 8.545 17.130 1.00 1.00 O ATOM 569 CG2 THR A 720 33.916 10.541 18.411 1.00 1.00 C ATOM 0 H THR A 720 32.952 6.776 17.811 1.00 1.00 H new ATOM 0 HA THR A 720 34.169 8.294 19.845 1.00 1.00 H new ATOM 0 HB THR A 720 32.472 9.250 17.502 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.932 7.827 16.628 1.00 1.00 H new ATOM 0 HG21 THR A 720 34.035 11.157 17.520 1.00 1.00 H new ATOM 0 HG22 THR A 720 33.186 11.002 19.076 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.874 10.458 18.925 1.00 1.00 H new ATOM 577 N ILE A 721 30.888 8.495 19.677 1.00 1.00 N ATOM 578 CA ILE A 721 29.687 8.938 20.374 1.00 1.00 C ATOM 579 C ILE A 721 29.582 8.366 21.786 1.00 1.00 C ATOM 580 O ILE A 721 29.185 9.077 22.708 1.00 1.00 O ATOM 581 CB ILE A 721 28.439 8.564 19.581 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.393 9.387 18.295 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.196 8.868 20.423 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.303 8.829 17.380 1.00 1.00 C ATOM 0 H ILE A 721 30.703 7.936 18.844 1.00 1.00 H new ATOM 0 HA ILE A 721 29.761 10.022 20.460 1.00 1.00 H new ATOM 0 HB ILE A 721 28.464 7.502 19.335 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.191 10.433 18.526 1.00 1.00 H new ATOM 0 HG13 ILE A 721 29.359 9.353 17.792 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.301 8.602 19.860 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.230 8.288 21.345 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.171 9.931 20.664 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.266 9.413 16.460 1.00 1.00 H new ATOM 0 HD12 ILE A 721 27.526 7.789 17.141 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.339 8.886 17.885 1.00 1.00 H new ATOM 596 N HIS A 722 29.934 7.096 21.974 1.00 1.00 N ATOM 597 CA HIS A 722 29.847 6.515 23.312 1.00 1.00 C ATOM 598 C HIS A 722 30.628 7.380 24.304 1.00 1.00 C ATOM 599 O HIS A 722 30.113 7.734 25.365 1.00 1.00 O ATOM 600 CB HIS A 722 30.413 5.093 23.319 1.00 1.00 C ATOM 601 CG HIS A 722 29.456 4.161 22.627 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.222 4.221 21.263 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.675 3.131 23.097 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.335 3.255 20.960 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.970 2.560 22.042 1.00 1.00 N ATOM 0 H HIS A 722 30.271 6.468 21.245 1.00 1.00 H new ATOM 0 HA HIS A 722 28.798 6.477 23.605 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.380 5.074 22.817 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.579 4.763 24.344 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.645 4.878 20.607 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.618 2.814 24.128 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.963 3.065 19.964 1.00 1.00 H new