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 75:sc= 1.23 USER MOD Single : A 701 MET CE :methyl 137:sc= -0.193 (180deg=-1.24) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 92:sc= 1.28 USER MOD Single : A 722 HIS : no HE2:sc= 0.0702 K(o=0.07,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.353 -7.152 -16.186 1.00 1.00 N ATOM 151 CA VAL A 695 34.572 -5.993 -15.781 1.00 1.00 C ATOM 152 C VAL A 695 33.643 -6.330 -14.618 1.00 1.00 C ATOM 153 O VAL A 695 33.511 -5.554 -13.673 1.00 1.00 O ATOM 154 CB VAL A 695 33.745 -5.489 -16.960 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.817 -4.370 -16.487 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.685 -4.952 -18.038 1.00 1.00 C ATOM 0 HA VAL A 695 35.265 -5.218 -15.455 1.00 1.00 H new ATOM 0 HB VAL A 695 33.149 -6.305 -17.368 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.225 -4.008 -17.328 1.00 1.00 H new ATOM 0 HG12 VAL A 695 32.152 -4.752 -15.713 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.412 -3.551 -16.083 1.00 1.00 H new ATOM 0 HG21 VAL A 695 34.100 -4.590 -18.884 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.277 -4.133 -17.629 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.350 -5.749 -18.371 1.00 1.00 H new ATOM 166 N VAL A 696 32.990 -7.484 -14.701 1.00 1.00 N ATOM 167 CA VAL A 696 32.056 -7.904 -13.661 1.00 1.00 C ATOM 168 C VAL A 696 32.773 -8.259 -12.361 1.00 1.00 C ATOM 169 O VAL A 696 32.313 -7.886 -11.282 1.00 1.00 O ATOM 170 CB VAL A 696 31.247 -9.109 -14.138 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.301 -9.561 -13.022 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.432 -8.720 -15.375 1.00 1.00 C ATOM 0 H VAL A 696 33.089 -8.143 -15.473 1.00 1.00 H new ATOM 0 HA VAL A 696 31.391 -7.063 -13.463 1.00 1.00 H new ATOM 0 HB VAL A 696 31.924 -9.925 -14.393 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.723 -10.421 -13.361 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.882 -9.838 -12.142 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.623 -8.746 -12.767 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.855 -9.580 -15.715 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.754 -7.905 -15.122 1.00 1.00 H new ATOM 0 HG23 VAL A 696 31.106 -8.398 -16.169 1.00 1.00 H new ATOM 182 N LEU A 697 33.888 -8.977 -12.451 1.00 1.00 N ATOM 183 CA LEU A 697 34.612 -9.349 -11.241 1.00 1.00 C ATOM 184 C LEU A 697 35.074 -8.095 -10.507 1.00 1.00 C ATOM 185 O LEU A 697 34.950 -8.008 -9.285 1.00 1.00 O ATOM 186 CB LEU A 697 35.819 -10.221 -11.605 1.00 1.00 C ATOM 187 CG LEU A 697 35.323 -11.585 -12.105 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.495 -12.379 -12.685 1.00 1.00 C ATOM 189 CD2 LEU A 697 34.693 -12.380 -10.952 1.00 1.00 C ATOM 0 H LEU A 697 34.301 -9.305 -13.324 1.00 1.00 H new ATOM 0 HA LEU A 697 33.949 -9.916 -10.588 1.00 1.00 H new ATOM 0 HB2 LEU A 697 36.416 -9.733 -12.375 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.464 -10.351 -10.736 1.00 1.00 H new ATOM 0 HG LEU A 697 34.571 -11.421 -12.877 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.139 -13.347 -13.039 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.932 -11.827 -13.517 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.250 -12.530 -11.913 1.00 1.00 H new ATOM 0 HD21 LEU A 697 34.346 -13.345 -11.322 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.436 -12.537 -10.170 1.00 1.00 H new ATOM 0 HD23 LEU A 697 33.849 -11.823 -10.544 1.00 1.00 H new ATOM 201 N LEU A 698 35.599 -7.124 -11.244 1.00 1.00 N ATOM 202 CA LEU A 698 36.062 -5.888 -10.626 1.00 1.00 C ATOM 203 C LEU A 698 34.892 -5.126 -10.010 1.00 1.00 C ATOM 204 O LEU A 698 34.997 -4.601 -8.903 1.00 1.00 O ATOM 205 CB LEU A 698 36.767 -5.010 -11.665 1.00 1.00 C ATOM 206 CG LEU A 698 38.102 -5.650 -12.066 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.722 -4.856 -13.215 1.00 1.00 C ATOM 208 CD2 LEU A 698 39.073 -5.653 -10.875 1.00 1.00 C ATOM 0 H LEU A 698 35.714 -7.166 -12.257 1.00 1.00 H new ATOM 0 HA LEU A 698 36.768 -6.142 -9.836 1.00 1.00 H new ATOM 0 HB2 LEU A 698 36.133 -4.889 -12.543 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.939 -4.014 -11.257 1.00 1.00 H new ATOM 0 HG LEU A 698 37.918 -6.678 -12.379 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.671 -5.310 -13.501 1.00 1.00 H new ATOM 0 HD12 LEU A 698 38.045 -4.863 -14.069 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.893 -3.828 -12.896 1.00 1.00 H new ATOM 0 HD21 LEU A 698 40.016 -6.110 -11.175 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.254 -4.628 -10.550 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.639 -6.223 -10.053 1.00 1.00 H new ATOM 220 N SER A 699 33.778 -5.066 -10.732 1.00 1.00 N ATOM 221 CA SER A 699 32.610 -4.354 -10.223 1.00 1.00 C ATOM 222 C SER A 699 32.146 -4.963 -8.905 1.00 1.00 C ATOM 223 O SER A 699 31.867 -4.244 -7.946 1.00 1.00 O ATOM 224 CB SER A 699 31.474 -4.411 -11.241 1.00 1.00 C ATOM 225 OG SER A 699 31.879 -3.748 -12.431 1.00 1.00 O ATOM 0 H SER A 699 33.659 -5.491 -11.651 1.00 1.00 H new ATOM 0 HA SER A 699 32.889 -3.314 -10.053 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.216 -5.448 -11.458 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.580 -3.938 -10.833 1.00 1.00 H new ATOM 0 HG SER A 699 32.514 -4.312 -12.920 1.00 1.00 H new ATOM 231 N VAL A 700 32.079 -6.289 -8.857 1.00 1.00 N ATOM 232 CA VAL A 700 31.664 -6.974 -7.641 1.00 1.00 C ATOM 233 C VAL A 700 32.662 -6.676 -6.529 1.00 1.00 C ATOM 234 O VAL A 700 32.279 -6.373 -5.398 1.00 1.00 O ATOM 235 CB VAL A 700 31.591 -8.480 -7.897 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.373 -9.221 -6.576 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.426 -8.776 -8.845 1.00 1.00 C ATOM 0 H VAL A 700 32.304 -6.905 -9.638 1.00 1.00 H new ATOM 0 HA VAL A 700 30.678 -6.622 -7.340 1.00 1.00 H new ATOM 0 HB VAL A 700 32.526 -8.815 -8.346 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.322 -10.293 -6.765 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.202 -9.011 -5.900 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.440 -8.888 -6.121 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.371 -9.849 -9.030 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.494 -8.437 -8.393 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.583 -8.253 -9.788 1.00 1.00 H new ATOM 247 N MET A 701 33.944 -6.765 -6.858 1.00 1.00 N ATOM 248 CA MET A 701 34.981 -6.500 -5.870 1.00 1.00 C ATOM 249 C MET A 701 34.918 -5.051 -5.391 1.00 1.00 C ATOM 250 O MET A 701 35.136 -4.768 -4.213 1.00 1.00 O ATOM 251 CB MET A 701 36.363 -6.787 -6.456 1.00 1.00 C ATOM 252 CG MET A 701 36.595 -8.300 -6.503 1.00 1.00 C ATOM 253 SD MET A 701 38.232 -8.638 -7.203 1.00 1.00 S ATOM 254 CE MET A 701 39.216 -7.940 -5.851 1.00 1.00 C ATOM 0 H MET A 701 34.287 -7.014 -7.786 1.00 1.00 H new ATOM 0 HA MET A 701 34.809 -7.159 -5.019 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.439 -6.366 -7.458 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.133 -6.309 -5.850 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.522 -8.721 -5.500 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.824 -8.779 -7.106 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.051 -8.604 -5.629 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.598 -6.963 -6.146 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.591 -7.833 -4.964 1.00 1.00 H new ATOM 264 N GLY A 702 34.608 -4.135 -6.307 1.00 1.00 N ATOM 265 CA GLY A 702 34.512 -2.724 -5.947 1.00 1.00 C ATOM 266 C GLY A 702 33.405 -2.511 -4.921 1.00 1.00 C ATOM 267 O GLY A 702 33.573 -1.771 -3.951 1.00 1.00 O ATOM 0 H GLY A 702 34.422 -4.341 -7.289 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.463 -2.380 -5.541 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.311 -2.128 -6.837 1.00 1.00 H new ATOM 271 N ALA A 703 32.262 -3.152 -5.159 1.00 1.00 N ATOM 272 CA ALA A 703 31.116 -3.018 -4.265 1.00 1.00 C ATOM 273 C ALA A 703 31.477 -3.447 -2.848 1.00 1.00 C ATOM 274 O ALA A 703 31.069 -2.813 -1.876 1.00 1.00 O ATOM 275 CB ALA A 703 29.961 -3.883 -4.774 1.00 1.00 C ATOM 0 H ALA A 703 32.106 -3.766 -5.959 1.00 1.00 H new ATOM 0 HA ALA A 703 30.818 -1.970 -4.248 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.107 -3.781 -4.104 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.678 -3.559 -5.775 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.274 -4.927 -4.805 1.00 1.00 H new ATOM 281 N ILE A 704 32.241 -4.527 -2.745 1.00 1.00 N ATOM 282 CA ILE A 704 32.646 -5.031 -1.437 1.00 1.00 C ATOM 283 C ILE A 704 33.513 -4.003 -0.718 1.00 1.00 C ATOM 284 O ILE A 704 33.362 -3.778 0.481 1.00 1.00 O ATOM 285 CB ILE A 704 33.432 -6.333 -1.606 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.496 -7.429 -2.125 1.00 1.00 C ATOM 287 CG2 ILE A 704 34.014 -6.759 -0.257 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.319 -8.636 -2.585 1.00 1.00 C ATOM 0 H ILE A 704 32.589 -5.065 -3.539 1.00 1.00 H new ATOM 0 HA ILE A 704 31.752 -5.218 -0.842 1.00 1.00 H new ATOM 0 HB ILE A 704 34.243 -6.177 -2.318 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.801 -7.728 -1.341 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.898 -7.048 -2.953 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.574 -7.686 -0.379 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.679 -5.980 0.115 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.204 -6.915 0.456 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.650 -9.414 -2.953 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.996 -8.332 -3.383 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.898 -9.023 -1.746 1.00 1.00 H new ATOM 300 N LEU A 705 34.441 -3.406 -1.450 1.00 1.00 N ATOM 301 CA LEU A 705 35.343 -2.426 -0.860 1.00 1.00 C ATOM 302 C LEU A 705 34.595 -1.185 -0.366 1.00 1.00 C ATOM 303 O LEU A 705 34.879 -0.672 0.716 1.00 1.00 O ATOM 304 CB LEU A 705 36.389 -2.005 -1.898 1.00 1.00 C ATOM 305 CG LEU A 705 37.314 -3.188 -2.209 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.239 -2.818 -3.367 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.159 -3.544 -0.978 1.00 1.00 C ATOM 0 H LEU A 705 34.590 -3.580 -2.444 1.00 1.00 H new ATOM 0 HA LEU A 705 35.824 -2.893 -0.001 1.00 1.00 H new ATOM 0 HB2 LEU A 705 35.896 -1.667 -2.809 1.00 1.00 H new ATOM 0 HB3 LEU A 705 36.972 -1.165 -1.521 1.00 1.00 H new ATOM 0 HG LEU A 705 36.704 -4.050 -2.481 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.897 -3.658 -3.589 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.642 -2.581 -4.248 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.838 -1.950 -3.091 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.810 -4.385 -1.215 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.766 -2.685 -0.692 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.502 -3.815 -0.152 1.00 1.00 H new ATOM 319 N LEU A 706 33.660 -0.690 -1.176 1.00 1.00 N ATOM 320 CA LEU A 706 32.904 0.513 -0.825 1.00 1.00 C ATOM 321 C LEU A 706 32.006 0.319 0.397 1.00 1.00 C ATOM 322 O LEU A 706 31.924 1.202 1.252 1.00 1.00 O ATOM 323 CB LEU A 706 32.058 0.943 -2.026 1.00 1.00 C ATOM 324 CG LEU A 706 32.984 1.420 -3.152 1.00 1.00 C ATOM 325 CD1 LEU A 706 32.176 1.624 -4.434 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.666 2.741 -2.763 1.00 1.00 C ATOM 0 H LEU A 706 33.408 -1.100 -2.075 1.00 1.00 H new ATOM 0 HA LEU A 706 33.626 1.287 -0.564 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.446 0.110 -2.371 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.375 1.742 -1.737 1.00 1.00 H new ATOM 0 HG LEU A 706 33.749 0.662 -3.317 1.00 1.00 H new ATOM 0 HD11 LEU A 706 32.838 1.963 -5.231 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.711 0.682 -4.725 1.00 1.00 H new ATOM 0 HD13 LEU A 706 31.403 2.373 -4.262 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.319 3.065 -3.573 1.00 1.00 H new ATOM 0 HD22 LEU A 706 32.907 3.502 -2.582 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.256 2.593 -1.858 1.00 1.00 H new ATOM 338 N ILE A 707 31.334 -0.823 0.492 1.00 1.00 N ATOM 339 CA ILE A 707 30.466 -1.062 1.639 1.00 1.00 C ATOM 340 C ILE A 707 31.304 -1.301 2.889 1.00 1.00 C ATOM 341 O ILE A 707 30.962 -0.840 3.979 1.00 1.00 O ATOM 342 CB ILE A 707 29.517 -2.241 1.378 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.448 -2.289 2.475 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.289 -3.560 1.367 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.342 -3.263 2.066 1.00 1.00 C ATOM 0 H ILE A 707 31.370 -1.579 -0.191 1.00 1.00 H new ATOM 0 HA ILE A 707 29.852 -0.176 1.798 1.00 1.00 H new ATOM 0 HB ILE A 707 29.046 -2.101 0.405 1.00 1.00 H new ATOM 0 HG12 ILE A 707 28.894 -2.604 3.419 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.031 -1.295 2.635 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.600 -4.384 1.181 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.044 -3.533 0.581 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.775 -3.705 2.332 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.581 -3.298 2.846 1.00 1.00 H new ATOM 0 HD12 ILE A 707 26.890 -2.929 1.132 1.00 1.00 H new ATOM 0 HD13 ILE A 707 27.766 -4.258 1.928 1.00 1.00 H new ATOM 357 N GLY A 708 32.409 -2.019 2.721 1.00 1.00 N ATOM 358 CA GLY A 708 33.286 -2.297 3.851 1.00 1.00 C ATOM 359 C GLY A 708 33.774 -0.992 4.473 1.00 1.00 C ATOM 360 O GLY A 708 33.797 -0.846 5.695 1.00 1.00 O ATOM 0 H GLY A 708 32.714 -2.412 1.831 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.754 -2.887 4.597 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.138 -2.892 3.522 1.00 1.00 H new ATOM 364 N LEU A 709 34.154 -0.039 3.625 1.00 1.00 N ATOM 365 CA LEU A 709 34.627 1.250 4.117 1.00 1.00 C ATOM 366 C LEU A 709 33.507 1.952 4.884 1.00 1.00 C ATOM 367 O LEU A 709 33.736 2.515 5.954 1.00 1.00 O ATOM 368 CB LEU A 709 35.087 2.122 2.940 1.00 1.00 C ATOM 369 CG LEU A 709 35.611 3.478 3.446 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.820 3.264 4.361 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.033 4.341 2.251 1.00 1.00 C ATOM 0 H LEU A 709 34.144 -0.133 2.609 1.00 1.00 H new ATOM 0 HA LEU A 709 35.471 1.090 4.788 1.00 1.00 H new ATOM 0 HB2 LEU A 709 35.870 1.608 2.383 1.00 1.00 H new ATOM 0 HB3 LEU A 709 34.257 2.280 2.251 1.00 1.00 H new ATOM 0 HG LEU A 709 34.819 3.978 4.004 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.184 4.229 4.714 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.527 2.652 5.214 1.00 1.00 H new ATOM 0 HD13 LEU A 709 37.611 2.759 3.807 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.404 5.301 2.609 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.820 3.832 1.695 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.175 4.504 1.599 1.00 1.00 H new ATOM 383 N ALA A 710 32.295 1.914 4.331 1.00 1.00 N ATOM 384 CA ALA A 710 31.158 2.555 4.987 1.00 1.00 C ATOM 385 C ALA A 710 30.939 1.963 6.376 1.00 1.00 C ATOM 386 O ALA A 710 30.653 2.684 7.330 1.00 1.00 O ATOM 387 CB ALA A 710 29.892 2.363 4.149 1.00 1.00 C ATOM 0 H ALA A 710 32.078 1.455 3.446 1.00 1.00 H new ATOM 0 HA ALA A 710 31.373 3.619 5.083 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.050 2.844 4.646 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.036 2.809 3.165 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.687 1.298 4.038 1.00 1.00 H new ATOM 393 N ALA A 711 31.074 0.645 6.477 1.00 1.00 N ATOM 394 CA ALA A 711 30.886 -0.025 7.761 1.00 1.00 C ATOM 395 C ALA A 711 31.972 0.401 8.745 1.00 1.00 C ATOM 396 O ALA A 711 31.700 0.610 9.926 1.00 1.00 O ATOM 397 CB ALA A 711 30.909 -1.546 7.575 1.00 1.00 C ATOM 0 H ALA A 711 31.309 0.027 5.700 1.00 1.00 H new ATOM 0 HA ALA A 711 29.916 0.264 8.165 1.00 1.00 H new ATOM 0 HB1 ALA A 711 30.768 -2.033 8.540 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.107 -1.842 6.898 1.00 1.00 H new ATOM 0 HB3 ALA A 711 31.868 -1.847 7.154 1.00 1.00 H new ATOM 403 N LEU A 712 33.205 0.521 8.256 1.00 1.00 N ATOM 404 CA LEU A 712 34.321 0.916 9.112 1.00 1.00 C ATOM 405 C LEU A 712 34.101 2.318 9.679 1.00 1.00 C ATOM 406 O LEU A 712 34.350 2.564 10.860 1.00 1.00 O ATOM 407 CB LEU A 712 35.631 0.879 8.308 1.00 1.00 C ATOM 408 CG LEU A 712 36.822 1.272 9.195 1.00 1.00 C ATOM 409 CD1 LEU A 712 36.922 0.318 10.388 1.00 1.00 C ATOM 410 CD2 LEU A 712 38.110 1.186 8.373 1.00 1.00 C ATOM 0 H LEU A 712 33.455 0.352 7.282 1.00 1.00 H new ATOM 0 HA LEU A 712 34.384 0.214 9.943 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.787 -0.121 7.903 1.00 1.00 H new ATOM 0 HB3 LEU A 712 35.562 1.560 7.460 1.00 1.00 H new ATOM 0 HG LEU A 712 36.679 2.289 9.560 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.769 0.603 11.012 1.00 1.00 H new ATOM 0 HD12 LEU A 712 36.005 0.371 10.974 1.00 1.00 H new ATOM 0 HD13 LEU A 712 37.064 -0.701 10.028 1.00 1.00 H new ATOM 0 HD21 LEU A 712 38.959 1.464 8.997 1.00 1.00 H new ATOM 0 HD22 LEU A 712 38.244 0.166 8.012 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.046 1.866 7.524 1.00 1.00 H new ATOM 422 N LEU A 713 33.626 3.232 8.835 1.00 1.00 N ATOM 423 CA LEU A 713 33.372 4.604 9.275 1.00 1.00 C ATOM 424 C LEU A 713 32.223 4.668 10.284 1.00 1.00 C ATOM 425 O LEU A 713 32.285 5.413 11.261 1.00 1.00 O ATOM 426 CB LEU A 713 33.028 5.497 8.075 1.00 1.00 C ATOM 427 CG LEU A 713 34.252 5.691 7.170 1.00 1.00 C ATOM 428 CD1 LEU A 713 33.839 6.491 5.932 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.351 6.456 7.917 1.00 1.00 C ATOM 0 H LEU A 713 33.411 3.052 7.854 1.00 1.00 H new ATOM 0 HA LEU A 713 34.283 4.961 9.756 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.215 5.048 7.504 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.673 6.466 8.427 1.00 1.00 H new ATOM 0 HG LEU A 713 34.635 4.713 6.877 1.00 1.00 H new ATOM 0 HD11 LEU A 713 34.705 6.632 5.285 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.065 5.948 5.390 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.453 7.463 6.239 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.213 6.586 7.263 1.00 1.00 H new ATOM 0 HD22 LEU A 713 34.974 7.433 8.218 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.649 5.893 8.802 1.00 1.00 H new ATOM 441 N ILE A 714 31.185 3.876 10.041 1.00 1.00 N ATOM 442 CA ILE A 714 30.039 3.859 10.951 1.00 1.00 C ATOM 443 C ILE A 714 30.462 3.379 12.333 1.00 1.00 C ATOM 444 O ILE A 714 30.070 3.958 13.347 1.00 1.00 O ATOM 445 CB ILE A 714 28.931 2.959 10.411 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.293 3.613 9.183 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.870 2.752 11.494 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.419 2.591 8.455 1.00 1.00 C ATOM 0 H ILE A 714 31.110 3.249 9.240 1.00 1.00 H new ATOM 0 HA ILE A 714 29.657 4.877 11.029 1.00 1.00 H new ATOM 0 HB ILE A 714 29.351 1.994 10.127 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.692 4.471 9.486 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.068 3.987 8.514 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.078 2.109 11.109 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.327 2.283 12.366 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.449 3.716 11.779 1.00 1.00 H new ATOM 0 HD11 ILE A 714 26.965 3.058 7.581 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.032 1.747 8.139 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.636 2.239 9.126 1.00 1.00 H new ATOM 460 N TRP A 715 31.270 2.328 12.372 1.00 1.00 N ATOM 461 CA TRP A 715 31.739 1.799 13.647 1.00 1.00 C ATOM 462 C TRP A 715 32.465 2.904 14.412 1.00 1.00 C ATOM 463 O TRP A 715 32.242 3.102 15.604 1.00 1.00 O ATOM 464 CB TRP A 715 32.704 0.638 13.394 1.00 1.00 C ATOM 465 CG TRP A 715 33.206 0.051 14.684 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.705 0.274 15.928 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.350 -0.831 14.865 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.453 -0.442 16.845 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.482 -1.132 16.241 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.273 -1.400 13.971 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.493 -1.967 16.713 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.295 -2.241 14.443 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.405 -2.523 15.812 1.00 1.00 C ATOM 0 H TRP A 715 31.611 1.831 11.549 1.00 1.00 H new ATOM 0 HA TRP A 715 30.890 1.444 14.231 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.201 -0.135 12.812 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.548 0.987 12.799 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.861 0.906 16.162 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.266 -0.458 17.848 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.196 -1.190 12.914 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.571 -2.183 17.768 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 37.000 -2.672 13.747 1.00 1.00 H new ATOM 0 HH2 TRP A 715 37.193 -3.169 16.170 1.00 1.00 H new ATOM 484 N LYS A 716 33.354 3.607 13.719 1.00 1.00 N ATOM 485 CA LYS A 716 34.128 4.669 14.351 1.00 1.00 C ATOM 486 C LYS A 716 33.205 5.743 14.910 1.00 1.00 C ATOM 487 O LYS A 716 33.409 6.225 16.025 1.00 1.00 O ATOM 488 CB LYS A 716 35.077 5.303 13.319 1.00 1.00 C ATOM 489 CG LYS A 716 36.037 6.352 13.939 1.00 1.00 C ATOM 490 CD LYS A 716 37.289 5.742 14.633 1.00 1.00 C ATOM 491 CE LYS A 716 36.989 5.042 15.962 1.00 1.00 C ATOM 492 NZ LYS A 716 38.273 4.843 16.694 1.00 1.00 N ATOM 0 H LYS A 716 33.555 3.463 12.729 1.00 1.00 H new ATOM 0 HA LYS A 716 34.705 4.237 15.169 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.665 4.517 12.844 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.487 5.778 12.535 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.367 7.034 13.155 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.486 6.946 14.667 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.754 5.027 13.955 1.00 1.00 H new ATOM 0 HD3 LYS A 716 38.016 6.535 14.808 1.00 1.00 H new ATOM 0 HE2 LYS A 716 36.302 5.642 16.559 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.503 4.083 15.783 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 38.086 4.368 17.600 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.912 4.256 16.121 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.718 5.766 16.872 1.00 1.00 H new ATOM 506 N LEU A 717 32.194 6.121 14.141 1.00 1.00 N ATOM 507 CA LEU A 717 31.265 7.144 14.595 1.00 1.00 C ATOM 508 C LEU A 717 30.549 6.675 15.856 1.00 1.00 C ATOM 509 O LEU A 717 30.375 7.444 16.801 1.00 1.00 O ATOM 510 CB LEU A 717 30.244 7.444 13.491 1.00 1.00 C ATOM 511 CG LEU A 717 29.247 8.517 13.953 1.00 1.00 C ATOM 512 CD1 LEU A 717 29.992 9.796 14.342 1.00 1.00 C ATOM 513 CD2 LEU A 717 28.282 8.828 12.808 1.00 1.00 C ATOM 0 H LEU A 717 31.998 5.742 13.215 1.00 1.00 H new ATOM 0 HA LEU A 717 31.820 8.054 14.823 1.00 1.00 H new ATOM 0 HB2 LEU A 717 30.761 7.783 12.593 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.708 6.532 13.226 1.00 1.00 H new ATOM 0 HG LEU A 717 28.698 8.147 14.818 1.00 1.00 H new ATOM 0 HD11 LEU A 717 29.275 10.550 14.668 1.00 1.00 H new ATOM 0 HD12 LEU A 717 30.686 9.580 15.154 1.00 1.00 H new ATOM 0 HD13 LEU A 717 30.546 10.170 13.481 1.00 1.00 H new ATOM 0 HD21 LEU A 717 27.571 9.589 13.128 1.00 1.00 H new ATOM 0 HD22 LEU A 717 28.843 9.195 11.949 1.00 1.00 H new ATOM 0 HD23 LEU A 717 27.743 7.922 12.530 1.00 1.00 H new ATOM 525 N LEU A 718 30.150 5.409 15.872 1.00 1.00 N ATOM 526 CA LEU A 718 29.471 4.852 17.035 1.00 1.00 C ATOM 527 C LEU A 718 30.402 4.886 18.248 1.00 1.00 C ATOM 528 O LEU A 718 29.987 5.241 19.347 1.00 1.00 O ATOM 529 CB LEU A 718 29.050 3.404 16.745 1.00 1.00 C ATOM 530 CG LEU A 718 27.927 3.389 15.700 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.637 1.947 15.274 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.649 4.005 16.284 1.00 1.00 C ATOM 0 H LEU A 718 30.283 4.754 15.101 1.00 1.00 H new ATOM 0 HA LEU A 718 28.584 5.449 17.250 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.905 2.833 16.382 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.712 2.923 17.663 1.00 1.00 H new ATOM 0 HG LEU A 718 28.247 3.973 14.837 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.839 1.940 14.532 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.536 1.507 14.844 1.00 1.00 H new ATOM 0 HD13 LEU A 718 27.329 1.366 16.143 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.860 3.988 15.532 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.333 3.430 17.154 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.845 5.035 16.581 1.00 1.00 H new ATOM 544 N ILE A 719 31.658 4.513 18.037 1.00 1.00 N ATOM 545 CA ILE A 719 32.639 4.495 19.125 1.00 1.00 C ATOM 546 C ILE A 719 32.901 5.889 19.701 1.00 1.00 C ATOM 547 O ILE A 719 33.021 6.059 20.913 1.00 1.00 O ATOM 548 CB ILE A 719 33.964 3.909 18.628 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.783 2.424 18.315 1.00 1.00 C ATOM 550 CG2 ILE A 719 35.033 4.066 19.715 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.986 1.918 17.514 1.00 1.00 C ATOM 0 H ILE A 719 32.024 4.220 17.131 1.00 1.00 H new ATOM 0 HA ILE A 719 32.219 3.875 19.917 1.00 1.00 H new ATOM 0 HB ILE A 719 34.275 4.438 17.727 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.684 1.856 19.240 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.865 2.271 17.748 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.976 3.649 19.361 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.167 5.123 19.943 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.717 3.538 20.615 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.856 0.859 17.292 1.00 1.00 H new ATOM 0 HD12 ILE A 719 35.064 2.478 16.582 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.896 2.057 18.098 1.00 1.00 H new ATOM 563 N THR A 720 33.014 6.872 18.815 1.00 1.00 N ATOM 564 CA THR A 720 33.294 8.255 19.207 1.00 1.00 C ATOM 565 C THR A 720 32.184 8.870 20.073 1.00 1.00 C ATOM 566 O THR A 720 32.467 9.583 21.035 1.00 1.00 O ATOM 567 CB THR A 720 33.482 9.102 17.943 1.00 1.00 C ATOM 568 OG1 THR A 720 34.365 8.428 17.058 1.00 1.00 O ATOM 569 CG2 THR A 720 34.073 10.468 18.304 1.00 1.00 C ATOM 0 H THR A 720 32.915 6.738 17.809 1.00 1.00 H new ATOM 0 HA THR A 720 34.200 8.245 19.812 1.00 1.00 H new ATOM 0 HB THR A 720 32.514 9.250 17.465 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.847 7.869 16.442 1.00 1.00 H new ATOM 0 HG21 THR A 720 34.202 11.060 17.398 1.00 1.00 H new ATOM 0 HG22 THR A 720 33.398 10.988 18.984 1.00 1.00 H new ATOM 0 HG23 THR A 720 35.040 10.330 18.787 1.00 1.00 H new ATOM 577 N ILE A 721 30.927 8.619 19.710 1.00 1.00 N ATOM 578 CA ILE A 721 29.807 9.198 20.463 1.00 1.00 C ATOM 579 C ILE A 721 29.675 8.598 21.867 1.00 1.00 C ATOM 580 O ILE A 721 29.175 9.262 22.774 1.00 1.00 O ATOM 581 CB ILE A 721 28.492 9.032 19.696 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.254 7.553 19.397 1.00 1.00 C ATOM 583 CG2 ILE A 721 28.564 9.820 18.384 1.00 1.00 C ATOM 584 CD1 ILE A 721 26.850 7.355 18.821 1.00 1.00 C ATOM 0 H ILE A 721 30.658 8.034 18.919 1.00 1.00 H new ATOM 0 HA ILE A 721 30.023 10.260 20.579 1.00 1.00 H new ATOM 0 HB ILE A 721 27.669 9.411 20.301 1.00 1.00 H new ATOM 0 HG12 ILE A 721 29.001 7.192 18.690 1.00 1.00 H new ATOM 0 HG13 ILE A 721 28.368 6.966 20.308 1.00 1.00 H new ATOM 0 HG21 ILE A 721 27.628 9.703 17.837 1.00 1.00 H new ATOM 0 HG22 ILE A 721 28.727 10.875 18.602 1.00 1.00 H new ATOM 0 HG23 ILE A 721 29.388 9.443 17.778 1.00 1.00 H new ATOM 0 HD11 ILE A 721 26.689 6.298 18.611 1.00 1.00 H new ATOM 0 HD12 ILE A 721 26.109 7.699 19.543 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.751 7.928 17.899 1.00 1.00 H new ATOM 596 N HIS A 722 30.133 7.363 22.064 1.00 1.00 N ATOM 597 CA HIS A 722 30.044 6.763 23.400 1.00 1.00 C ATOM 598 C HIS A 722 30.750 7.652 24.425 1.00 1.00 C ATOM 599 O HIS A 722 30.211 7.923 25.498 1.00 1.00 O ATOM 600 CB HIS A 722 30.668 5.364 23.419 1.00 1.00 C ATOM 601 CG HIS A 722 29.718 4.375 22.800 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.506 4.302 21.437 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.919 3.404 23.353 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.611 3.321 21.212 1.00 1.00 C ATOM 605 NE2 HIS A 722 28.221 2.742 22.349 1.00 1.00 N ATOM 0 H HIS A 722 30.555 6.774 21.347 1.00 1.00 H new ATOM 0 HA HIS A 722 28.989 6.676 23.659 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.611 5.369 22.872 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.896 5.071 24.444 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.948 4.887 20.728 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.844 3.187 24.408 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.253 3.038 20.233 1.00 1.00 H new