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 90:sc= 1.27 USER MOD Single : A 701 MET CE :methyl 155:sc= -0.21 (180deg=-1.07) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 180:sc= -0.396 USER MOD Single : A 722 HIS : no HE2:sc= 0.563 K(o=0.56,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.268 -6.943 -16.210 1.00 1.00 N ATOM 151 CA VAL A 695 34.422 -5.826 -15.787 1.00 1.00 C ATOM 152 C VAL A 695 33.492 -6.254 -14.660 1.00 1.00 C ATOM 153 O VAL A 695 33.312 -5.533 -13.679 1.00 1.00 O ATOM 154 CB VAL A 695 33.588 -5.322 -16.967 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.544 -4.315 -16.472 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.504 -4.638 -17.982 1.00 1.00 C ATOM 0 HA VAL A 695 35.069 -5.025 -15.429 1.00 1.00 H new ATOM 0 HB VAL A 695 33.083 -6.167 -17.436 1.00 1.00 H new ATOM 0 HG11 VAL A 695 31.953 -3.959 -17.316 1.00 1.00 H new ATOM 0 HG12 VAL A 695 31.888 -4.797 -15.747 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.047 -3.471 -16.000 1.00 1.00 H new ATOM 0 HG21 VAL A 695 33.911 -4.279 -18.823 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.008 -3.796 -17.508 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.247 -5.351 -18.340 1.00 1.00 H new ATOM 166 N VAL A 696 32.903 -7.428 -14.815 1.00 1.00 N ATOM 167 CA VAL A 696 31.984 -7.961 -13.820 1.00 1.00 C ATOM 168 C VAL A 696 32.707 -8.298 -12.524 1.00 1.00 C ATOM 169 O VAL A 696 32.218 -7.982 -11.439 1.00 1.00 O ATOM 170 CB VAL A 696 31.316 -9.219 -14.371 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.480 -9.878 -13.275 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.412 -8.850 -15.553 1.00 1.00 C ATOM 0 H VAL A 696 33.045 -8.033 -15.624 1.00 1.00 H new ATOM 0 HA VAL A 696 31.234 -7.200 -13.604 1.00 1.00 H new ATOM 0 HB VAL A 696 32.084 -9.915 -14.708 1.00 1.00 H new ATOM 0 HG11 VAL A 696 30.004 -10.775 -13.670 1.00 1.00 H new ATOM 0 HG12 VAL A 696 31.124 -10.148 -12.438 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.714 -9.182 -12.933 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.937 -9.750 -15.943 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.645 -8.151 -15.220 1.00 1.00 H new ATOM 0 HG23 VAL A 696 31.010 -8.386 -16.337 1.00 1.00 H new ATOM 182 N LEU A 697 33.869 -8.927 -12.631 1.00 1.00 N ATOM 183 CA LEU A 697 34.621 -9.276 -11.434 1.00 1.00 C ATOM 184 C LEU A 697 34.973 -8.009 -10.660 1.00 1.00 C ATOM 185 O LEU A 697 34.839 -7.965 -9.436 1.00 1.00 O ATOM 186 CB LEU A 697 35.906 -10.011 -11.829 1.00 1.00 C ATOM 187 CG LEU A 697 36.704 -10.395 -10.577 1.00 1.00 C ATOM 188 CD1 LEU A 697 35.899 -11.380 -9.726 1.00 1.00 C ATOM 189 CD2 LEU A 697 38.022 -11.044 -11.001 1.00 1.00 C ATOM 0 H LEU A 697 34.304 -9.201 -13.512 1.00 1.00 H new ATOM 0 HA LEU A 697 34.013 -9.925 -10.804 1.00 1.00 H new ATOM 0 HB2 LEU A 697 35.660 -10.906 -12.401 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.513 -9.376 -12.475 1.00 1.00 H new ATOM 0 HG LEU A 697 36.906 -9.500 -9.988 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.473 -11.648 -8.839 1.00 1.00 H new ATOM 0 HD12 LEU A 697 34.959 -10.917 -9.424 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.691 -12.278 -10.308 1.00 1.00 H new ATOM 0 HD21 LEU A 697 38.594 -11.319 -10.115 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.815 -11.937 -11.591 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.598 -10.339 -11.600 1.00 1.00 H new ATOM 201 N LEU A 698 35.423 -6.980 -11.372 1.00 1.00 N ATOM 202 CA LEU A 698 35.789 -5.723 -10.730 1.00 1.00 C ATOM 203 C LEU A 698 34.577 -5.088 -10.058 1.00 1.00 C ATOM 204 O LEU A 698 34.663 -4.591 -8.935 1.00 1.00 O ATOM 205 CB LEU A 698 36.339 -4.748 -11.773 1.00 1.00 C ATOM 206 CG LEU A 698 37.710 -5.218 -12.268 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.133 -4.361 -13.461 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.755 -5.082 -11.154 1.00 1.00 C ATOM 0 H LEU A 698 35.542 -6.991 -12.385 1.00 1.00 H new ATOM 0 HA LEU A 698 36.548 -5.935 -9.977 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.647 -4.674 -12.612 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.423 -3.751 -11.340 1.00 1.00 H new ATOM 0 HG LEU A 698 37.641 -6.265 -12.563 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.109 -4.691 -13.818 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.400 -4.464 -14.261 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.192 -3.316 -13.156 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.724 -5.420 -11.521 1.00 1.00 H new ATOM 0 HD22 LEU A 698 38.827 -4.038 -10.848 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.458 -5.691 -10.300 1.00 1.00 H new ATOM 220 N SER A 699 33.455 -5.095 -10.765 1.00 1.00 N ATOM 221 CA SER A 699 32.242 -4.494 -10.222 1.00 1.00 C ATOM 222 C SER A 699 31.863 -5.151 -8.899 1.00 1.00 C ATOM 223 O SER A 699 31.558 -4.462 -7.926 1.00 1.00 O ATOM 224 CB SER A 699 31.096 -4.650 -11.221 1.00 1.00 C ATOM 225 OG SER A 699 31.478 -4.081 -12.466 1.00 1.00 O ATOM 0 H SER A 699 33.358 -5.500 -11.696 1.00 1.00 H new ATOM 0 HA SER A 699 32.429 -3.435 -10.044 1.00 1.00 H new ATOM 0 HB2 SER A 699 30.851 -5.704 -11.350 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.199 -4.159 -10.843 1.00 1.00 H new ATOM 0 HG SER A 699 31.912 -4.764 -13.018 1.00 1.00 H new ATOM 231 N VAL A 700 31.905 -6.479 -8.856 1.00 1.00 N ATOM 232 CA VAL A 700 31.583 -7.197 -7.627 1.00 1.00 C ATOM 233 C VAL A 700 32.570 -6.804 -6.536 1.00 1.00 C ATOM 234 O VAL A 700 32.185 -6.526 -5.400 1.00 1.00 O ATOM 235 CB VAL A 700 31.661 -8.705 -7.869 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.695 -9.442 -6.529 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.434 -9.158 -8.662 1.00 1.00 C ATOM 0 H VAL A 700 32.155 -7.073 -9.646 1.00 1.00 H new ATOM 0 HA VAL A 700 30.571 -6.937 -7.315 1.00 1.00 H new ATOM 0 HB VAL A 700 32.567 -8.932 -8.431 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.751 -10.516 -6.706 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.568 -9.122 -5.960 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.791 -9.213 -5.965 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.489 -10.233 -8.835 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.530 -8.927 -8.098 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.407 -8.637 -9.619 1.00 1.00 H new ATOM 247 N MET A 701 33.846 -6.803 -6.896 1.00 1.00 N ATOM 248 CA MET A 701 34.902 -6.465 -5.953 1.00 1.00 C ATOM 249 C MET A 701 34.755 -5.039 -5.427 1.00 1.00 C ATOM 250 O MET A 701 35.004 -4.774 -4.250 1.00 1.00 O ATOM 251 CB MET A 701 36.255 -6.627 -6.640 1.00 1.00 C ATOM 252 CG MET A 701 36.627 -8.111 -6.676 1.00 1.00 C ATOM 253 SD MET A 701 38.101 -8.341 -7.700 1.00 1.00 S ATOM 254 CE MET A 701 39.247 -7.381 -6.681 1.00 1.00 C ATOM 0 H MET A 701 34.175 -7.032 -7.834 1.00 1.00 H new ATOM 0 HA MET A 701 34.829 -7.139 -5.100 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.212 -6.226 -7.653 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.018 -6.061 -6.105 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.813 -8.474 -5.665 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.798 -8.695 -7.077 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.265 -7.730 -6.852 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.175 -6.327 -6.948 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.992 -7.507 -5.629 1.00 1.00 H new ATOM 264 N GLY A 702 34.355 -4.122 -6.298 1.00 1.00 N ATOM 265 CA GLY A 702 34.185 -2.735 -5.884 1.00 1.00 C ATOM 266 C GLY A 702 33.085 -2.613 -4.832 1.00 1.00 C ATOM 267 O GLY A 702 33.234 -1.897 -3.841 1.00 1.00 O ATOM 0 H GLY A 702 34.145 -4.308 -7.279 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.123 -2.354 -5.481 1.00 1.00 H new ATOM 0 HA3 GLY A 702 33.936 -2.121 -6.749 1.00 1.00 H new ATOM 271 N ALA A 703 31.970 -3.299 -5.076 1.00 1.00 N ATOM 272 CA ALA A 703 30.824 -3.248 -4.169 1.00 1.00 C ATOM 273 C ALA A 703 31.185 -3.679 -2.746 1.00 1.00 C ATOM 274 O ALA A 703 30.856 -2.981 -1.786 1.00 1.00 O ATOM 275 CB ALA A 703 29.703 -4.140 -4.704 1.00 1.00 C ATOM 0 H ALA A 703 31.835 -3.896 -5.892 1.00 1.00 H new ATOM 0 HA ALA A 703 30.494 -2.210 -4.123 1.00 1.00 H new ATOM 0 HB1 ALA A 703 28.851 -4.100 -4.026 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.399 -3.790 -5.690 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.059 -5.167 -4.778 1.00 1.00 H new ATOM 281 N ILE A 704 31.852 -4.824 -2.605 1.00 1.00 N ATOM 282 CA ILE A 704 32.215 -5.288 -1.265 1.00 1.00 C ATOM 283 C ILE A 704 33.212 -4.331 -0.616 1.00 1.00 C ATOM 284 O ILE A 704 33.093 -4.012 0.568 1.00 1.00 O ATOM 285 CB ILE A 704 32.801 -6.703 -1.319 1.00 1.00 C ATOM 286 CG1 ILE A 704 33.328 -7.082 0.069 1.00 1.00 C ATOM 287 CG2 ILE A 704 33.940 -6.758 -2.334 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.437 -8.605 0.183 1.00 1.00 C ATOM 0 H ILE A 704 32.144 -5.430 -3.372 1.00 1.00 H new ATOM 0 HA ILE A 704 31.309 -5.312 -0.660 1.00 1.00 H new ATOM 0 HB ILE A 704 32.024 -7.405 -1.622 1.00 1.00 H new ATOM 0 HG12 ILE A 704 34.303 -6.625 0.235 1.00 1.00 H new ATOM 0 HG13 ILE A 704 32.660 -6.697 0.840 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.351 -7.767 -2.366 1.00 1.00 H new ATOM 0 HG22 ILE A 704 33.562 -6.489 -3.320 1.00 1.00 H new ATOM 0 HG23 ILE A 704 34.722 -6.057 -2.042 1.00 1.00 H new ATOM 0 HD11 ILE A 704 33.812 -8.870 1.172 1.00 1.00 H new ATOM 0 HD12 ILE A 704 32.454 -9.052 0.036 1.00 1.00 H new ATOM 0 HD13 ILE A 704 34.123 -8.979 -0.577 1.00 1.00 H new ATOM 300 N LEU A 705 34.194 -3.879 -1.380 1.00 1.00 N ATOM 301 CA LEU A 705 35.195 -2.966 -0.843 1.00 1.00 C ATOM 302 C LEU A 705 34.566 -1.638 -0.422 1.00 1.00 C ATOM 303 O LEU A 705 34.906 -1.091 0.628 1.00 1.00 O ATOM 304 CB LEU A 705 36.288 -2.720 -1.894 1.00 1.00 C ATOM 305 CG LEU A 705 37.316 -1.693 -1.387 1.00 1.00 C ATOM 306 CD1 LEU A 705 37.922 -2.156 -0.059 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.432 -1.552 -2.424 1.00 1.00 C ATOM 0 H LEU A 705 34.320 -4.124 -2.362 1.00 1.00 H new ATOM 0 HA LEU A 705 35.636 -3.424 0.042 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.791 -3.658 -2.128 1.00 1.00 H new ATOM 0 HB3 LEU A 705 35.835 -2.361 -2.818 1.00 1.00 H new ATOM 0 HG LEU A 705 36.817 -0.736 -1.234 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.647 -1.419 0.287 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.132 -2.263 0.684 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.419 -3.116 -0.201 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.165 -0.826 -2.073 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.918 -2.517 -2.569 1.00 1.00 H new ATOM 0 HD23 LEU A 705 38.009 -1.213 -3.370 1.00 1.00 H new ATOM 319 N LEU A 706 33.672 -1.107 -1.253 1.00 1.00 N ATOM 320 CA LEU A 706 33.035 0.178 -0.967 1.00 1.00 C ATOM 321 C LEU A 706 32.146 0.144 0.278 1.00 1.00 C ATOM 322 O LEU A 706 32.164 1.084 1.074 1.00 1.00 O ATOM 323 CB LEU A 706 32.206 0.616 -2.179 1.00 1.00 C ATOM 324 CG LEU A 706 33.141 1.175 -3.263 1.00 1.00 C ATOM 325 CD1 LEU A 706 32.365 1.375 -4.568 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.731 2.521 -2.820 1.00 1.00 C ATOM 0 H LEU A 706 33.373 -1.543 -2.125 1.00 1.00 H new ATOM 0 HA LEU A 706 33.833 0.893 -0.766 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.641 -0.229 -2.571 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.481 1.374 -1.883 1.00 1.00 H new ATOM 0 HG LEU A 706 33.950 0.462 -3.420 1.00 1.00 H new ATOM 0 HD11 LEU A 706 33.034 1.771 -5.332 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.960 0.419 -4.901 1.00 1.00 H new ATOM 0 HD13 LEU A 706 31.548 2.077 -4.402 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.391 2.903 -3.599 1.00 1.00 H new ATOM 0 HD22 LEU A 706 32.924 3.233 -2.647 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.298 2.384 -1.899 1.00 1.00 H new ATOM 338 N ILE A 707 31.373 -0.924 0.459 1.00 1.00 N ATOM 339 CA ILE A 707 30.508 -1.005 1.633 1.00 1.00 C ATOM 340 C ILE A 707 31.337 -1.255 2.888 1.00 1.00 C ATOM 341 O ILE A 707 31.033 -0.735 3.962 1.00 1.00 O ATOM 342 CB ILE A 707 29.432 -2.089 1.471 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.403 -1.942 2.598 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.056 -3.484 1.531 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.229 -2.898 2.365 1.00 1.00 C ATOM 0 H ILE A 707 31.327 -1.724 -0.172 1.00 1.00 H new ATOM 0 HA ILE A 707 29.996 -0.048 1.734 1.00 1.00 H new ATOM 0 HB ILE A 707 28.950 -1.967 0.501 1.00 1.00 H new ATOM 0 HG12 ILE A 707 28.871 -2.156 3.559 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.043 -0.914 2.640 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.276 -4.237 1.414 1.00 1.00 H new ATOM 0 HG22 ILE A 707 30.786 -3.591 0.729 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.551 -3.620 2.493 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.503 -2.786 3.171 1.00 1.00 H new ATOM 0 HD12 ILE A 707 26.753 -2.664 1.413 1.00 1.00 H new ATOM 0 HD13 ILE A 707 27.594 -3.925 2.346 1.00 1.00 H new ATOM 357 N GLY A 708 32.389 -2.054 2.745 1.00 1.00 N ATOM 358 CA GLY A 708 33.251 -2.351 3.883 1.00 1.00 C ATOM 359 C GLY A 708 33.814 -1.060 4.468 1.00 1.00 C ATOM 360 O GLY A 708 33.864 -0.888 5.687 1.00 1.00 O ATOM 0 H GLY A 708 32.662 -2.500 1.869 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.687 -2.889 4.645 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.066 -3.003 3.570 1.00 1.00 H new ATOM 364 N LEU A 709 34.241 -0.153 3.597 1.00 1.00 N ATOM 365 CA LEU A 709 34.799 1.116 4.050 1.00 1.00 C ATOM 366 C LEU A 709 33.745 1.910 4.819 1.00 1.00 C ATOM 367 O LEU A 709 34.025 2.470 5.879 1.00 1.00 O ATOM 368 CB LEU A 709 35.263 1.927 2.837 1.00 1.00 C ATOM 369 CG LEU A 709 36.478 1.246 2.194 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.757 1.885 0.832 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.717 1.398 3.092 1.00 1.00 C ATOM 0 H LEU A 709 34.212 -0.270 2.584 1.00 1.00 H new ATOM 0 HA LEU A 709 35.645 0.919 4.709 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.454 2.009 2.111 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.522 2.941 3.143 1.00 1.00 H new ATOM 0 HG LEU A 709 36.261 0.185 2.069 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.620 1.402 0.374 1.00 1.00 H new ATOM 0 HD12 LEU A 709 35.887 1.761 0.187 1.00 1.00 H new ATOM 0 HD13 LEU A 709 36.963 2.947 0.964 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.570 0.909 2.621 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.937 2.456 3.232 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.523 0.936 4.060 1.00 1.00 H new ATOM 383 N ALA A 710 32.531 1.940 4.281 1.00 1.00 N ATOM 384 CA ALA A 710 31.452 2.663 4.947 1.00 1.00 C ATOM 385 C ALA A 710 31.226 2.094 6.347 1.00 1.00 C ATOM 386 O ALA A 710 30.932 2.828 7.291 1.00 1.00 O ATOM 387 CB ALA A 710 30.161 2.554 4.133 1.00 1.00 C ATOM 0 H ALA A 710 32.272 1.484 3.406 1.00 1.00 H new ATOM 0 HA ALA A 710 31.734 3.713 5.028 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.364 3.097 4.640 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.318 2.981 3.143 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.880 1.505 4.035 1.00 1.00 H new ATOM 393 N ALA A 711 31.370 0.779 6.467 1.00 1.00 N ATOM 394 CA ALA A 711 31.180 0.116 7.756 1.00 1.00 C ATOM 395 C ALA A 711 32.228 0.585 8.763 1.00 1.00 C ATOM 396 O ALA A 711 31.928 0.773 9.942 1.00 1.00 O ATOM 397 CB ALA A 711 31.279 -1.402 7.584 1.00 1.00 C ATOM 0 H ALA A 711 31.615 0.155 5.698 1.00 1.00 H new ATOM 0 HA ALA A 711 30.190 0.375 8.132 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.136 -1.888 8.549 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.510 -1.741 6.890 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.262 -1.660 7.190 1.00 1.00 H new ATOM 403 N LEU A 712 33.461 0.755 8.295 1.00 1.00 N ATOM 404 CA LEU A 712 34.553 1.183 9.171 1.00 1.00 C ATOM 405 C LEU A 712 34.294 2.575 9.760 1.00 1.00 C ATOM 406 O LEU A 712 34.536 2.806 10.947 1.00 1.00 O ATOM 407 CB LEU A 712 35.874 1.193 8.385 1.00 1.00 C ATOM 408 CG LEU A 712 36.305 -0.246 8.047 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.540 -0.221 7.138 1.00 1.00 C ATOM 410 CD2 LEU A 712 36.650 -1.016 9.330 1.00 1.00 C ATOM 0 H LEU A 712 33.730 0.605 7.323 1.00 1.00 H new ATOM 0 HA LEU A 712 34.616 0.475 9.997 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.755 1.769 7.467 1.00 1.00 H new ATOM 0 HB3 LEU A 712 36.650 1.684 8.971 1.00 1.00 H new ATOM 0 HG LEU A 712 35.478 -0.741 7.537 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.839 -1.242 6.903 1.00 1.00 H new ATOM 0 HD12 LEU A 712 37.302 0.309 6.216 1.00 1.00 H new ATOM 0 HD13 LEU A 712 38.357 0.288 7.649 1.00 1.00 H new ATOM 0 HD21 LEU A 712 36.953 -2.031 9.075 1.00 1.00 H new ATOM 0 HD22 LEU A 712 37.467 -0.513 9.848 1.00 1.00 H new ATOM 0 HD23 LEU A 712 35.776 -1.051 9.980 1.00 1.00 H new ATOM 422 N LEU A 713 33.797 3.495 8.939 1.00 1.00 N ATOM 423 CA LEU A 713 33.512 4.850 9.420 1.00 1.00 C ATOM 424 C LEU A 713 32.347 4.866 10.409 1.00 1.00 C ATOM 425 O LEU A 713 32.373 5.591 11.404 1.00 1.00 O ATOM 426 CB LEU A 713 33.201 5.783 8.244 1.00 1.00 C ATOM 427 CG LEU A 713 34.501 6.383 7.695 1.00 1.00 C ATOM 428 CD1 LEU A 713 35.396 5.268 7.154 1.00 1.00 C ATOM 429 CD2 LEU A 713 34.171 7.361 6.566 1.00 1.00 C ATOM 0 H LEU A 713 33.585 3.336 7.954 1.00 1.00 H new ATOM 0 HA LEU A 713 34.403 5.203 9.938 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.684 5.232 7.458 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.531 6.580 8.568 1.00 1.00 H new ATOM 0 HG LEU A 713 35.022 6.908 8.495 1.00 1.00 H new ATOM 0 HD11 LEU A 713 36.319 5.699 6.765 1.00 1.00 H new ATOM 0 HD12 LEU A 713 35.632 4.569 7.957 1.00 1.00 H new ATOM 0 HD13 LEU A 713 34.876 4.740 6.354 1.00 1.00 H new ATOM 0 HD21 LEU A 713 35.094 7.789 6.174 1.00 1.00 H new ATOM 0 HD22 LEU A 713 33.648 6.833 5.768 1.00 1.00 H new ATOM 0 HD23 LEU A 713 33.535 8.159 6.950 1.00 1.00 H new ATOM 441 N ILE A 714 31.332 4.055 10.135 1.00 1.00 N ATOM 442 CA ILE A 714 30.180 3.992 11.028 1.00 1.00 C ATOM 443 C ILE A 714 30.620 3.487 12.398 1.00 1.00 C ATOM 444 O ILE A 714 30.206 4.023 13.427 1.00 1.00 O ATOM 445 CB ILE A 714 29.099 3.075 10.451 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.507 3.727 9.199 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.990 2.874 11.489 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.642 2.712 8.451 1.00 1.00 C ATOM 0 H ILE A 714 31.281 3.444 9.320 1.00 1.00 H new ATOM 0 HA ILE A 714 29.761 4.993 11.130 1.00 1.00 H new ATOM 0 HB ILE A 714 29.536 2.109 10.196 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.909 4.595 9.477 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.307 4.086 8.551 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.220 2.221 11.077 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.410 2.420 12.386 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.550 3.838 11.743 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.222 3.179 7.560 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.253 1.858 8.159 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.834 2.375 9.100 1.00 1.00 H new ATOM 460 N TRP A 715 31.472 2.465 12.407 1.00 1.00 N ATOM 461 CA TRP A 715 31.968 1.921 13.666 1.00 1.00 C ATOM 462 C TRP A 715 32.661 3.035 14.449 1.00 1.00 C ATOM 463 O TRP A 715 32.428 3.213 15.642 1.00 1.00 O ATOM 464 CB TRP A 715 32.963 0.785 13.382 1.00 1.00 C ATOM 465 CG TRP A 715 33.481 0.164 14.653 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.995 0.363 15.908 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.601 -0.759 14.798 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.745 -0.383 16.802 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.745 -1.090 16.168 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.495 -1.336 13.880 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.742 -1.961 16.608 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.499 -2.213 14.320 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.622 -2.524 15.681 1.00 1.00 C ATOM 0 H TRP A 715 31.828 2.003 11.570 1.00 1.00 H new ATOM 0 HA TRP A 715 31.138 1.525 14.250 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.478 0.020 12.775 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.799 1.171 12.799 1.00 1.00 H new ATOM 0 HD1 TRP A 715 32.161 0.999 16.165 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.578 -0.407 17.808 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.409 -1.103 12.829 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.833 -2.198 17.658 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 37.181 -2.651 13.606 1.00 1.00 H new ATOM 0 HH2 TRP A 715 37.397 -3.199 16.013 1.00 1.00 H new ATOM 484 N LYS A 716 33.526 3.777 13.767 1.00 1.00 N ATOM 485 CA LYS A 716 34.262 4.856 14.414 1.00 1.00 C ATOM 486 C LYS A 716 33.308 5.919 14.962 1.00 1.00 C ATOM 487 O LYS A 716 33.499 6.413 16.073 1.00 1.00 O ATOM 488 CB LYS A 716 35.251 5.468 13.401 1.00 1.00 C ATOM 489 CG LYS A 716 35.944 6.781 13.878 1.00 1.00 C ATOM 490 CD LYS A 716 37.054 6.574 14.944 1.00 1.00 C ATOM 491 CE LYS A 716 36.497 6.299 16.349 1.00 1.00 C ATOM 492 NZ LYS A 716 37.597 6.460 17.344 1.00 1.00 N ATOM 0 H LYS A 716 33.733 3.653 12.776 1.00 1.00 H new ATOM 0 HA LYS A 716 34.818 4.455 15.261 1.00 1.00 H new ATOM 0 HB2 LYS A 716 36.020 4.730 13.173 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.719 5.671 12.472 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.378 7.283 13.013 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.186 7.449 14.287 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.689 5.741 14.642 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.687 7.461 14.978 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.682 6.987 16.573 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.086 5.291 16.401 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.230 6.276 18.300 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.360 5.786 17.130 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 37.969 7.430 17.297 1.00 1.00 H new ATOM 506 N LEU A 717 32.290 6.280 14.187 1.00 1.00 N ATOM 507 CA LEU A 717 31.339 7.299 14.621 1.00 1.00 C ATOM 508 C LEU A 717 30.609 6.871 15.892 1.00 1.00 C ATOM 509 O LEU A 717 30.464 7.660 16.826 1.00 1.00 O ATOM 510 CB LEU A 717 30.323 7.554 13.496 1.00 1.00 C ATOM 511 CG LEU A 717 29.276 8.590 13.929 1.00 1.00 C ATOM 512 CD1 LEU A 717 29.966 9.880 14.373 1.00 1.00 C ATOM 513 CD2 LEU A 717 28.353 8.901 12.746 1.00 1.00 C ATOM 0 H LEU A 717 32.103 5.887 13.264 1.00 1.00 H new ATOM 0 HA LEU A 717 31.888 8.214 14.843 1.00 1.00 H new ATOM 0 HB2 LEU A 717 30.842 7.906 12.605 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.828 6.620 13.229 1.00 1.00 H new ATOM 0 HG LEU A 717 28.698 8.185 14.760 1.00 1.00 H new ATOM 0 HD11 LEU A 717 29.214 10.608 14.678 1.00 1.00 H new ATOM 0 HD12 LEU A 717 30.628 9.668 15.213 1.00 1.00 H new ATOM 0 HD13 LEU A 717 30.548 10.285 13.545 1.00 1.00 H new ATOM 0 HD21 LEU A 717 27.608 9.636 13.049 1.00 1.00 H new ATOM 0 HD22 LEU A 717 28.942 9.300 11.920 1.00 1.00 H new ATOM 0 HD23 LEU A 717 27.852 7.988 12.426 1.00 1.00 H new ATOM 525 N LEU A 718 30.166 5.619 15.935 1.00 1.00 N ATOM 526 CA LEU A 718 29.468 5.113 17.115 1.00 1.00 C ATOM 527 C LEU A 718 30.402 5.099 18.322 1.00 1.00 C ATOM 528 O LEU A 718 29.992 5.431 19.435 1.00 1.00 O ATOM 529 CB LEU A 718 28.937 3.697 16.857 1.00 1.00 C ATOM 530 CG LEU A 718 27.782 3.742 15.847 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.355 2.317 15.494 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.583 4.491 16.444 1.00 1.00 C ATOM 0 H LEU A 718 30.275 4.943 15.179 1.00 1.00 H new ATOM 0 HA LEU A 718 28.628 5.775 17.324 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.738 3.064 16.477 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.596 3.252 17.792 1.00 1.00 H new ATOM 0 HG LEU A 718 28.120 4.262 14.951 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.535 2.350 14.777 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.198 1.782 15.057 1.00 1.00 H new ATOM 0 HD13 LEU A 718 27.027 1.801 16.397 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.771 4.516 15.717 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.247 3.980 17.346 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.878 5.510 16.693 1.00 1.00 H new ATOM 544 N ILE A 719 31.647 4.700 18.108 1.00 1.00 N ATOM 545 CA ILE A 719 32.611 4.636 19.201 1.00 1.00 C ATOM 546 C ILE A 719 32.881 6.017 19.799 1.00 1.00 C ATOM 547 O ILE A 719 32.957 6.170 21.017 1.00 1.00 O ATOM 548 CB ILE A 719 33.926 4.017 18.711 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.713 2.525 18.394 1.00 1.00 C ATOM 550 CG2 ILE A 719 35.009 4.172 19.787 1.00 1.00 C ATOM 551 CD1 ILE A 719 33.847 1.668 19.662 1.00 1.00 C ATOM 0 H ILE A 719 32.013 4.418 17.198 1.00 1.00 H new ATOM 0 HA ILE A 719 32.181 4.009 19.982 1.00 1.00 H new ATOM 0 HB ILE A 719 34.248 4.532 17.806 1.00 1.00 H new ATOM 0 HG12 ILE A 719 32.726 2.380 17.956 1.00 1.00 H new ATOM 0 HG13 ILE A 719 34.442 2.200 17.652 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.940 3.730 19.432 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.166 5.230 19.996 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.691 3.666 20.699 1.00 1.00 H new ATOM 0 HD11 ILE A 719 33.692 0.619 19.410 1.00 1.00 H new ATOM 0 HD12 ILE A 719 34.844 1.796 20.084 1.00 1.00 H new ATOM 0 HD13 ILE A 719 33.100 1.980 20.392 1.00 1.00 H new ATOM 563 N THR A 720 33.017 7.019 18.937 1.00 1.00 N ATOM 564 CA THR A 720 33.270 8.383 19.394 1.00 1.00 C ATOM 565 C THR A 720 32.108 8.899 20.238 1.00 1.00 C ATOM 566 O THR A 720 32.310 9.562 21.253 1.00 1.00 O ATOM 567 CB THR A 720 33.484 9.313 18.199 1.00 1.00 C ATOM 568 OG1 THR A 720 34.643 8.906 17.484 1.00 1.00 O ATOM 569 CG2 THR A 720 33.665 10.747 18.698 1.00 1.00 C ATOM 0 H THR A 720 32.957 6.915 17.924 1.00 1.00 H new ATOM 0 HA THR A 720 34.171 8.369 20.008 1.00 1.00 H new ATOM 0 HB THR A 720 32.618 9.266 17.539 1.00 1.00 H new ATOM 0 HG1 THR A 720 34.780 9.501 16.717 1.00 1.00 H new ATOM 0 HG21 THR A 720 33.818 11.412 17.848 1.00 1.00 H new ATOM 0 HG22 THR A 720 32.775 11.057 19.245 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.532 10.796 19.357 1.00 1.00 H new ATOM 577 N ILE A 721 30.891 8.606 19.791 1.00 1.00 N ATOM 578 CA ILE A 721 29.675 9.046 20.468 1.00 1.00 C ATOM 579 C ILE A 721 29.543 8.458 21.868 1.00 1.00 C ATOM 580 O ILE A 721 29.143 9.162 22.797 1.00 1.00 O ATOM 581 CB ILE A 721 28.453 8.675 19.635 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.443 9.521 18.359 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.182 8.948 20.442 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.387 8.982 17.394 1.00 1.00 C ATOM 0 H ILE A 721 30.719 8.057 18.949 1.00 1.00 H new ATOM 0 HA ILE A 721 29.739 10.129 20.575 1.00 1.00 H new ATOM 0 HB ILE A 721 28.492 7.617 19.374 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.230 10.562 18.603 1.00 1.00 H new ATOM 0 HG13 ILE A 721 29.426 9.498 17.888 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.309 8.683 19.846 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.194 8.351 21.354 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.136 10.006 20.702 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.382 9.586 16.486 1.00 1.00 H new ATOM 0 HD12 ILE A 721 27.620 7.948 17.141 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.406 9.028 17.866 1.00 1.00 H new ATOM 596 N HIS A 722 29.877 7.182 22.043 1.00 1.00 N ATOM 597 CA HIS A 722 29.771 6.594 23.373 1.00 1.00 C ATOM 598 C HIS A 722 30.544 7.463 24.364 1.00 1.00 C ATOM 599 O HIS A 722 30.032 7.811 25.426 1.00 1.00 O ATOM 600 CB HIS A 722 30.328 5.165 23.384 1.00 1.00 C ATOM 601 CG HIS A 722 29.352 4.230 22.720 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.193 4.178 21.344 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.476 3.302 23.231 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.256 3.248 21.077 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.786 2.685 22.191 1.00 1.00 N ATOM 0 H HIS A 722 30.211 6.556 21.310 1.00 1.00 H new ATOM 0 HA HIS A 722 28.720 6.549 23.659 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.286 5.134 22.864 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.512 4.845 24.410 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.695 4.742 20.658 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.343 3.084 24.280 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.925 2.990 20.082 1.00 1.00 H new