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 88:sc= 1.28 USER MOD Single : A 701 MET CE :methyl 153:sc= -0.179 (180deg=-1.19) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 74:sc= 0.586 USER MOD Single : A 722 HIS : no HE2:sc= 0.716 K(o=0.72,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.318 -7.020 -16.246 1.00 1.00 N ATOM 151 CA VAL A 695 34.455 -5.938 -15.806 1.00 1.00 C ATOM 152 C VAL A 695 33.525 -6.403 -14.687 1.00 1.00 C ATOM 153 O VAL A 695 33.324 -5.693 -13.704 1.00 1.00 O ATOM 154 CB VAL A 695 33.647 -5.421 -16.996 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.581 -4.438 -16.508 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.593 -4.705 -17.966 1.00 1.00 C ATOM 0 HA VAL A 695 35.071 -5.131 -15.410 1.00 1.00 H new ATOM 0 HB VAL A 695 33.160 -6.257 -17.499 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.007 -4.072 -17.359 1.00 1.00 H new ATOM 0 HG12 VAL A 695 31.913 -4.943 -15.810 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.063 -3.598 -16.007 1.00 1.00 H new ATOM 0 HG21 VAL A 695 34.026 -4.332 -18.819 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.073 -3.870 -17.456 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.354 -5.403 -18.314 1.00 1.00 H new ATOM 166 N VAL A 696 32.955 -7.590 -14.843 1.00 1.00 N ATOM 167 CA VAL A 696 32.038 -8.129 -13.843 1.00 1.00 C ATOM 168 C VAL A 696 32.752 -8.475 -12.532 1.00 1.00 C ATOM 169 O VAL A 696 32.237 -8.183 -11.452 1.00 1.00 O ATOM 170 CB VAL A 696 31.352 -9.376 -14.396 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.524 -10.041 -13.291 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.438 -8.971 -15.554 1.00 1.00 C ATOM 0 H VAL A 696 33.109 -8.197 -15.648 1.00 1.00 H new ATOM 0 HA VAL A 696 31.300 -7.358 -13.624 1.00 1.00 H new ATOM 0 HB VAL A 696 32.103 -10.082 -14.752 1.00 1.00 H new ATOM 0 HG11 VAL A 696 30.035 -10.931 -13.688 1.00 1.00 H new ATOM 0 HG12 VAL A 696 31.178 -10.324 -12.466 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.769 -9.342 -12.932 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.944 -9.856 -15.955 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.687 -8.267 -15.196 1.00 1.00 H new ATOM 0 HG23 VAL A 696 31.031 -8.500 -16.338 1.00 1.00 H new ATOM 182 N LEU A 697 33.924 -9.101 -12.623 1.00 1.00 N ATOM 183 CA LEU A 697 34.654 -9.464 -11.407 1.00 1.00 C ATOM 184 C LEU A 697 35.032 -8.213 -10.621 1.00 1.00 C ATOM 185 O LEU A 697 34.922 -8.183 -9.398 1.00 1.00 O ATOM 186 CB LEU A 697 35.933 -10.234 -11.754 1.00 1.00 C ATOM 187 CG LEU A 697 35.581 -11.606 -12.343 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.861 -12.296 -12.817 1.00 1.00 C ATOM 189 CD2 LEU A 697 34.909 -12.487 -11.285 1.00 1.00 C ATOM 0 H LEU A 697 34.379 -9.362 -13.498 1.00 1.00 H new ATOM 0 HA LEU A 697 34.003 -10.095 -10.803 1.00 1.00 H new ATOM 0 HB2 LEU A 697 36.527 -9.664 -12.469 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.545 -10.360 -10.860 1.00 1.00 H new ATOM 0 HG LEU A 697 34.895 -11.462 -13.178 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.615 -13.272 -13.236 1.00 1.00 H new ATOM 0 HD12 LEU A 697 37.343 -11.684 -13.580 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.539 -12.424 -11.973 1.00 1.00 H new ATOM 0 HD21 LEU A 697 34.666 -13.457 -11.720 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.587 -12.627 -10.443 1.00 1.00 H new ATOM 0 HD23 LEU A 697 33.995 -12.006 -10.938 1.00 1.00 H new ATOM 201 N LEU A 698 35.495 -7.188 -11.321 1.00 1.00 N ATOM 202 CA LEU A 698 35.889 -5.947 -10.664 1.00 1.00 C ATOM 203 C LEU A 698 34.682 -5.252 -10.032 1.00 1.00 C ATOM 204 O LEU A 698 34.769 -4.717 -8.929 1.00 1.00 O ATOM 205 CB LEU A 698 36.534 -5.001 -11.684 1.00 1.00 C ATOM 206 CG LEU A 698 37.908 -5.534 -12.110 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.422 -4.699 -13.285 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.906 -5.444 -10.946 1.00 1.00 C ATOM 0 H LEU A 698 35.607 -7.188 -12.335 1.00 1.00 H new ATOM 0 HA LEU A 698 36.603 -6.193 -9.878 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.889 -4.901 -12.557 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.640 -4.006 -11.251 1.00 1.00 H new ATOM 0 HG LEU A 698 37.809 -6.579 -12.404 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.399 -5.070 -13.595 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.723 -4.775 -14.118 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.510 -3.656 -12.979 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.875 -5.827 -11.267 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.011 -4.404 -10.636 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.541 -6.037 -10.107 1.00 1.00 H new ATOM 220 N SER A 699 33.566 -5.231 -10.761 1.00 1.00 N ATOM 221 CA SER A 699 32.368 -4.551 -10.272 1.00 1.00 C ATOM 222 C SER A 699 31.904 -5.096 -8.918 1.00 1.00 C ATOM 223 O SER A 699 31.640 -4.320 -7.998 1.00 1.00 O ATOM 224 CB SER A 699 31.245 -4.711 -11.301 1.00 1.00 C ATOM 225 OG SER A 699 31.632 -4.089 -12.520 1.00 1.00 O ATOM 0 H SER A 699 33.467 -5.669 -11.677 1.00 1.00 H new ATOM 0 HA SER A 699 32.614 -3.498 -10.133 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.038 -5.768 -11.469 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.326 -4.261 -10.926 1.00 1.00 H new ATOM 0 HG SER A 699 32.127 -4.730 -13.072 1.00 1.00 H new ATOM 231 N VAL A 700 31.803 -6.415 -8.788 1.00 1.00 N ATOM 232 CA VAL A 700 31.370 -6.998 -7.518 1.00 1.00 C ATOM 233 C VAL A 700 32.414 -6.721 -6.433 1.00 1.00 C ATOM 234 O VAL A 700 32.067 -6.424 -5.288 1.00 1.00 O ATOM 235 CB VAL A 700 31.109 -8.504 -7.677 1.00 1.00 C ATOM 236 CG1 VAL A 700 32.401 -9.301 -7.494 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.085 -8.961 -6.636 1.00 1.00 C ATOM 0 H VAL A 700 32.009 -7.089 -9.526 1.00 1.00 H new ATOM 0 HA VAL A 700 30.432 -6.533 -7.213 1.00 1.00 H new ATOM 0 HB VAL A 700 30.725 -8.682 -8.681 1.00 1.00 H new ATOM 0 HG11 VAL A 700 32.192 -10.364 -7.611 1.00 1.00 H new ATOM 0 HG12 VAL A 700 33.130 -8.990 -8.243 1.00 1.00 H new ATOM 0 HG13 VAL A 700 32.804 -9.118 -6.498 1.00 1.00 H new ATOM 0 HG21 VAL A 700 29.901 -10.029 -6.751 1.00 1.00 H new ATOM 0 HG22 VAL A 700 30.471 -8.764 -5.636 1.00 1.00 H new ATOM 0 HG23 VAL A 700 29.152 -8.415 -6.779 1.00 1.00 H new ATOM 247 N MET A 701 33.694 -6.820 -6.791 1.00 1.00 N ATOM 248 CA MET A 701 34.763 -6.575 -5.824 1.00 1.00 C ATOM 249 C MET A 701 34.734 -5.130 -5.321 1.00 1.00 C ATOM 250 O MET A 701 34.960 -4.873 -4.141 1.00 1.00 O ATOM 251 CB MET A 701 36.127 -6.858 -6.462 1.00 1.00 C ATOM 252 CG MET A 701 36.358 -8.371 -6.551 1.00 1.00 C ATOM 253 SD MET A 701 37.968 -8.691 -7.327 1.00 1.00 S ATOM 254 CE MET A 701 39.020 -8.009 -6.016 1.00 1.00 C ATOM 0 H MET A 701 34.013 -7.064 -7.729 1.00 1.00 H new ATOM 0 HA MET A 701 34.605 -7.244 -4.978 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.172 -6.415 -7.457 1.00 1.00 H new ATOM 0 HB3 MET A 701 36.917 -6.395 -5.872 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.327 -8.814 -5.555 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.563 -8.838 -7.132 1.00 1.00 H new ATOM 0 HE1 MET A 701 39.992 -8.502 -6.036 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.153 -6.939 -6.176 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.548 -8.176 -5.048 1.00 1.00 H new ATOM 264 N GLY A 702 34.452 -4.188 -6.220 1.00 1.00 N ATOM 265 CA GLY A 702 34.395 -2.787 -5.817 1.00 1.00 C ATOM 266 C GLY A 702 33.265 -2.569 -4.812 1.00 1.00 C ATOM 267 O GLY A 702 33.430 -1.846 -3.832 1.00 1.00 O ATOM 0 H GLY A 702 34.264 -4.363 -7.207 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.346 -2.490 -5.375 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.239 -2.156 -6.692 1.00 1.00 H new ATOM 271 N ALA A 703 32.113 -3.189 -5.067 1.00 1.00 N ATOM 272 CA ALA A 703 30.973 -3.032 -4.167 1.00 1.00 C ATOM 273 C ALA A 703 31.345 -3.471 -2.755 1.00 1.00 C ATOM 274 O ALA A 703 30.950 -2.839 -1.774 1.00 1.00 O ATOM 275 CB ALA A 703 29.786 -3.863 -4.663 1.00 1.00 C ATOM 0 H ALA A 703 31.946 -3.792 -5.872 1.00 1.00 H new ATOM 0 HA ALA A 703 30.693 -1.979 -4.151 1.00 1.00 H new ATOM 0 HB1 ALA A 703 28.944 -3.736 -3.983 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.500 -3.530 -5.661 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.068 -4.915 -4.699 1.00 1.00 H new ATOM 281 N ILE A 704 32.101 -4.560 -2.659 1.00 1.00 N ATOM 282 CA ILE A 704 32.509 -5.071 -1.355 1.00 1.00 C ATOM 283 C ILE A 704 33.419 -4.074 -0.642 1.00 1.00 C ATOM 284 O ILE A 704 33.283 -3.844 0.560 1.00 1.00 O ATOM 285 CB ILE A 704 33.234 -6.403 -1.530 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.230 -7.435 -2.052 1.00 1.00 C ATOM 287 CG2 ILE A 704 33.788 -6.855 -0.173 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.963 -8.705 -2.481 1.00 1.00 C ATOM 0 H ILE A 704 32.440 -5.099 -3.456 1.00 1.00 H new ATOM 0 HA ILE A 704 31.618 -5.218 -0.745 1.00 1.00 H new ATOM 0 HB ILE A 704 34.058 -6.300 -2.236 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.501 -7.670 -1.277 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.676 -7.022 -2.895 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.307 -7.806 -0.291 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.484 -6.106 0.204 1.00 1.00 H new ATOM 0 HG23 ILE A 704 32.967 -6.975 0.534 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.242 -9.434 -2.851 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.674 -8.465 -3.271 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.496 -9.123 -1.627 1.00 1.00 H new ATOM 300 N LEU A 705 34.372 -3.510 -1.370 1.00 1.00 N ATOM 301 CA LEU A 705 35.311 -2.564 -0.774 1.00 1.00 C ATOM 302 C LEU A 705 34.628 -1.277 -0.317 1.00 1.00 C ATOM 303 O LEU A 705 34.958 -0.741 0.740 1.00 1.00 O ATOM 304 CB LEU A 705 36.424 -2.232 -1.771 1.00 1.00 C ATOM 305 CG LEU A 705 37.317 -3.463 -1.965 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.299 -3.212 -3.110 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.109 -3.759 -0.683 1.00 1.00 C ATOM 0 H LEU A 705 34.517 -3.687 -2.364 1.00 1.00 H new ATOM 0 HA LEU A 705 35.733 -3.043 0.110 1.00 1.00 H new ATOM 0 HB2 LEU A 705 35.994 -1.927 -2.725 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.016 -1.393 -1.406 1.00 1.00 H new ATOM 0 HG LEU A 705 36.682 -4.317 -2.200 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.932 -4.089 -3.245 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.745 -3.019 -4.029 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.921 -2.349 -2.873 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.738 -4.636 -0.838 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.736 -2.902 -0.437 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.416 -3.950 0.137 1.00 1.00 H new ATOM 319 N LEU A 706 33.703 -0.766 -1.120 1.00 1.00 N ATOM 320 CA LEU A 706 33.024 0.477 -0.771 1.00 1.00 C ATOM 321 C LEU A 706 32.159 0.335 0.478 1.00 1.00 C ATOM 322 O LEU A 706 32.145 1.225 1.330 1.00 1.00 O ATOM 323 CB LEU A 706 32.148 0.936 -1.937 1.00 1.00 C ATOM 324 CG LEU A 706 33.036 1.358 -3.112 1.00 1.00 C ATOM 325 CD1 LEU A 706 32.158 1.608 -4.339 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.811 2.638 -2.761 1.00 1.00 C ATOM 0 H LEU A 706 33.409 -1.184 -2.003 1.00 1.00 H new ATOM 0 HA LEU A 706 33.797 1.216 -0.561 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.481 0.130 -2.243 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.519 1.770 -1.626 1.00 1.00 H new ATOM 0 HG LEU A 706 33.752 0.564 -3.325 1.00 1.00 H new ATOM 0 HD11 LEU A 706 32.784 1.909 -5.179 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.622 0.694 -4.595 1.00 1.00 H new ATOM 0 HD13 LEU A 706 31.442 2.399 -4.119 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.438 2.927 -3.605 1.00 1.00 H new ATOM 0 HD22 LEU A 706 33.107 3.441 -2.541 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.438 2.456 -1.888 1.00 1.00 H new ATOM 338 N ILE A 707 31.447 -0.780 0.598 1.00 1.00 N ATOM 339 CA ILE A 707 30.606 -0.984 1.769 1.00 1.00 C ATOM 340 C ILE A 707 31.464 -1.229 3.000 1.00 1.00 C ATOM 341 O ILE A 707 31.159 -0.743 4.089 1.00 1.00 O ATOM 342 CB ILE A 707 29.617 -2.136 1.552 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.661 -2.212 2.741 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.349 -3.471 1.415 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.473 -3.097 2.375 1.00 1.00 C ATOM 0 H ILE A 707 31.434 -1.539 -0.083 1.00 1.00 H new ATOM 0 HA ILE A 707 30.022 -0.077 1.929 1.00 1.00 H new ATOM 0 HB ILE A 707 29.065 -1.945 0.632 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.176 -2.617 3.612 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.316 -1.214 3.010 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.623 -4.270 1.262 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.027 -3.428 0.562 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.920 -3.668 2.323 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.788 -3.154 3.221 1.00 1.00 H new ATOM 0 HD12 ILE A 707 26.954 -2.672 1.516 1.00 1.00 H new ATOM 0 HD13 ILE A 707 27.827 -4.097 2.127 1.00 1.00 H new ATOM 357 N GLY A 708 32.543 -1.979 2.824 1.00 1.00 N ATOM 358 CA GLY A 708 33.426 -2.260 3.942 1.00 1.00 C ATOM 359 C GLY A 708 33.943 -0.961 4.544 1.00 1.00 C ATOM 360 O GLY A 708 33.974 -0.803 5.763 1.00 1.00 O ATOM 0 H GLY A 708 32.823 -2.395 1.936 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.893 -2.834 4.700 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.263 -2.873 3.608 1.00 1.00 H new ATOM 364 N LEU A 709 34.350 -0.026 3.693 1.00 1.00 N ATOM 365 CA LEU A 709 34.856 1.245 4.182 1.00 1.00 C ATOM 366 C LEU A 709 33.755 1.994 4.935 1.00 1.00 C ATOM 367 O LEU A 709 33.994 2.548 6.006 1.00 1.00 O ATOM 368 CB LEU A 709 35.368 2.089 3.007 1.00 1.00 C ATOM 369 CG LEU A 709 35.959 3.412 3.515 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.153 3.139 4.433 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.431 4.240 2.321 1.00 1.00 C ATOM 0 H LEU A 709 34.339 -0.123 2.678 1.00 1.00 H new ATOM 0 HA LEU A 709 35.682 1.060 4.868 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.126 1.533 2.455 1.00 1.00 H new ATOM 0 HB3 LEU A 709 34.552 2.291 2.313 1.00 1.00 H new ATOM 0 HG LEU A 709 35.194 3.953 4.072 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.564 4.085 4.787 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.828 2.543 5.286 1.00 1.00 H new ATOM 0 HD13 LEU A 709 37.919 2.595 3.881 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.852 5.181 2.675 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.192 3.686 1.772 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.586 4.445 1.663 1.00 1.00 H new ATOM 383 N ALA A 710 32.545 2.003 4.374 1.00 1.00 N ATOM 384 CA ALA A 710 31.435 2.690 5.030 1.00 1.00 C ATOM 385 C ALA A 710 31.193 2.089 6.409 1.00 1.00 C ATOM 386 O ALA A 710 30.881 2.798 7.364 1.00 1.00 O ATOM 387 CB ALA A 710 30.163 2.564 4.189 1.00 1.00 C ATOM 0 H ALA A 710 32.313 1.554 3.488 1.00 1.00 H new ATOM 0 HA ALA A 710 31.691 3.744 5.134 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.344 3.080 4.689 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.329 3.011 3.209 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.909 1.511 4.069 1.00 1.00 H new ATOM 393 N ALA A 711 31.341 0.776 6.497 1.00 1.00 N ATOM 394 CA ALA A 711 31.135 0.085 7.762 1.00 1.00 C ATOM 395 C ALA A 711 32.168 0.542 8.785 1.00 1.00 C ATOM 396 O ALA A 711 31.851 0.738 9.958 1.00 1.00 O ATOM 397 CB ALA A 711 31.253 -1.425 7.544 1.00 1.00 C ATOM 0 H ALA A 711 31.600 0.172 5.717 1.00 1.00 H new ATOM 0 HA ALA A 711 30.140 0.321 8.139 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.099 -1.942 8.491 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.499 -1.749 6.826 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.245 -1.661 7.159 1.00 1.00 H new ATOM 403 N LEU A 712 33.403 0.696 8.332 1.00 1.00 N ATOM 404 CA LEU A 712 34.487 1.117 9.211 1.00 1.00 C ATOM 405 C LEU A 712 34.249 2.515 9.776 1.00 1.00 C ATOM 406 O LEU A 712 34.491 2.761 10.958 1.00 1.00 O ATOM 407 CB LEU A 712 35.811 1.098 8.439 1.00 1.00 C ATOM 408 CG LEU A 712 36.973 1.520 9.350 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.087 0.564 10.536 1.00 1.00 C ATOM 410 CD2 LEU A 712 38.276 1.473 8.554 1.00 1.00 C ATOM 0 H LEU A 712 33.681 0.537 7.364 1.00 1.00 H new ATOM 0 HA LEU A 712 34.528 0.419 10.047 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.995 0.098 8.046 1.00 1.00 H new ATOM 0 HB3 LEU A 712 35.749 1.771 7.584 1.00 1.00 H new ATOM 0 HG LEU A 712 36.788 2.530 9.716 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.914 0.874 11.175 1.00 1.00 H new ATOM 0 HD12 LEU A 712 36.160 0.583 11.109 1.00 1.00 H new ATOM 0 HD13 LEU A 712 37.268 -0.447 10.172 1.00 1.00 H new ATOM 0 HD21 LEU A 712 39.105 1.772 9.195 1.00 1.00 H new ATOM 0 HD22 LEU A 712 38.445 0.459 8.192 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.209 2.155 7.706 1.00 1.00 H new ATOM 422 N LEU A 713 33.776 3.430 8.930 1.00 1.00 N ATOM 423 CA LEU A 713 33.518 4.800 9.375 1.00 1.00 C ATOM 424 C LEU A 713 32.335 4.838 10.333 1.00 1.00 C ATOM 425 O LEU A 713 32.351 5.561 11.328 1.00 1.00 O ATOM 426 CB LEU A 713 33.237 5.705 8.169 1.00 1.00 C ATOM 427 CG LEU A 713 34.498 5.819 7.305 1.00 1.00 C ATOM 428 CD1 LEU A 713 34.163 6.558 6.012 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.596 6.589 8.053 1.00 1.00 C ATOM 0 H LEU A 713 33.566 3.252 7.948 1.00 1.00 H new ATOM 0 HA LEU A 713 34.404 5.163 9.896 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.416 5.297 7.579 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.926 6.693 8.508 1.00 1.00 H new ATOM 0 HG LEU A 713 34.858 4.815 7.081 1.00 1.00 H new ATOM 0 HD11 LEU A 713 35.059 6.640 5.397 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.397 6.007 5.466 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.793 7.556 6.248 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.483 6.660 7.424 1.00 1.00 H new ATOM 0 HD22 LEU A 713 35.239 7.591 8.292 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.846 6.063 8.975 1.00 1.00 H new ATOM 441 N ILE A 714 31.313 4.046 10.027 1.00 1.00 N ATOM 442 CA ILE A 714 30.134 4.001 10.883 1.00 1.00 C ATOM 443 C ILE A 714 30.523 3.501 12.264 1.00 1.00 C ATOM 444 O ILE A 714 30.095 4.051 13.273 1.00 1.00 O ATOM 445 CB ILE A 714 29.061 3.091 10.285 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.506 3.758 9.023 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.934 2.902 11.309 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.726 2.740 8.189 1.00 1.00 C ATOM 0 H ILE A 714 31.276 3.438 9.209 1.00 1.00 H new ATOM 0 HA ILE A 714 29.725 5.008 10.961 1.00 1.00 H new ATOM 0 HB ILE A 714 29.484 2.118 10.034 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.856 4.589 9.297 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.323 4.174 8.433 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.165 2.254 10.888 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.337 2.447 12.214 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.498 3.871 11.553 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.336 3.225 7.294 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.387 1.923 7.900 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.898 2.345 8.778 1.00 1.00 H new ATOM 460 N TRP A 715 31.349 2.464 12.304 1.00 1.00 N ATOM 461 CA TRP A 715 31.793 1.921 13.583 1.00 1.00 C ATOM 462 C TRP A 715 32.491 3.023 14.379 1.00 1.00 C ATOM 463 O TRP A 715 32.237 3.207 15.567 1.00 1.00 O ATOM 464 CB TRP A 715 32.777 0.763 13.345 1.00 1.00 C ATOM 465 CG TRP A 715 33.223 0.128 14.639 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.689 0.337 15.873 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.309 -0.827 14.830 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.385 -0.428 16.796 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.393 -1.160 16.201 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.221 -1.427 13.946 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.352 -2.059 16.680 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.185 -2.332 14.420 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.252 -2.645 15.784 1.00 1.00 C ATOM 0 H TRP A 715 31.720 1.988 11.482 1.00 1.00 H new ATOM 0 HA TRP A 715 30.931 1.551 14.138 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.305 0.009 12.715 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.648 1.132 12.803 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.859 0.991 16.097 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.177 -0.448 17.794 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.181 -1.190 12.893 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.397 -2.298 17.732 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.878 -2.789 13.729 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.998 -3.338 16.143 1.00 1.00 H new ATOM 484 N LYS A 716 33.394 3.736 13.715 1.00 1.00 N ATOM 485 CA LYS A 716 34.161 4.792 14.367 1.00 1.00 C ATOM 486 C LYS A 716 33.246 5.887 14.925 1.00 1.00 C ATOM 487 O LYS A 716 33.442 6.345 16.050 1.00 1.00 O ATOM 488 CB LYS A 716 35.171 5.363 13.350 1.00 1.00 C ATOM 489 CG LYS A 716 35.921 6.647 13.813 1.00 1.00 C ATOM 490 CD LYS A 716 37.035 6.405 14.870 1.00 1.00 C ATOM 491 CE LYS A 716 36.478 6.171 16.282 1.00 1.00 C ATOM 492 NZ LYS A 716 37.588 6.299 17.274 1.00 1.00 N ATOM 0 H LYS A 716 33.613 3.603 12.728 1.00 1.00 H new ATOM 0 HA LYS A 716 34.699 4.377 15.219 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.908 4.593 13.122 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.643 5.584 12.422 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.365 7.126 12.940 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.194 7.347 14.225 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.630 5.542 14.572 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.706 7.264 14.887 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.693 6.895 16.501 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.027 5.181 16.349 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.217 6.141 18.233 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.322 5.592 17.067 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 37.999 7.253 17.214 1.00 1.00 H new ATOM 506 N LEU A 717 32.251 6.304 14.144 1.00 1.00 N ATOM 507 CA LEU A 717 31.332 7.347 14.598 1.00 1.00 C ATOM 508 C LEU A 717 30.580 6.897 15.852 1.00 1.00 C ATOM 509 O LEU A 717 30.454 7.660 16.806 1.00 1.00 O ATOM 510 CB LEU A 717 30.331 7.682 13.483 1.00 1.00 C ATOM 511 CG LEU A 717 31.041 8.416 12.332 1.00 1.00 C ATOM 512 CD1 LEU A 717 30.071 8.591 11.156 1.00 1.00 C ATOM 513 CD2 LEU A 717 31.520 9.798 12.801 1.00 1.00 C ATOM 0 H LEU A 717 32.062 5.943 13.209 1.00 1.00 H new ATOM 0 HA LEU A 717 31.913 8.237 14.843 1.00 1.00 H new ATOM 0 HB2 LEU A 717 29.871 6.767 13.111 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.528 8.304 13.880 1.00 1.00 H new ATOM 0 HG LEU A 717 31.901 7.825 12.016 1.00 1.00 H new ATOM 0 HD11 LEU A 717 30.576 9.111 10.342 1.00 1.00 H new ATOM 0 HD12 LEU A 717 29.738 7.612 10.810 1.00 1.00 H new ATOM 0 HD13 LEU A 717 29.209 9.174 11.479 1.00 1.00 H new ATOM 0 HD21 LEU A 717 32.021 10.308 11.978 1.00 1.00 H new ATOM 0 HD22 LEU A 717 30.664 10.389 13.127 1.00 1.00 H new ATOM 0 HD23 LEU A 717 32.216 9.679 13.632 1.00 1.00 H new ATOM 525 N LEU A 718 30.111 5.653 15.868 1.00 1.00 N ATOM 526 CA LEU A 718 29.414 5.142 17.048 1.00 1.00 C ATOM 527 C LEU A 718 30.365 5.070 18.239 1.00 1.00 C ATOM 528 O LEU A 718 29.975 5.384 19.361 1.00 1.00 O ATOM 529 CB LEU A 718 28.799 3.762 16.768 1.00 1.00 C ATOM 530 CG LEU A 718 27.367 3.918 16.237 1.00 1.00 C ATOM 531 CD1 LEU A 718 26.452 4.468 17.340 1.00 1.00 C ATOM 532 CD2 LEU A 718 27.361 4.876 15.045 1.00 1.00 C ATOM 0 H LEU A 718 30.197 4.991 15.097 1.00 1.00 H new ATOM 0 HA LEU A 718 28.605 5.831 17.289 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.408 3.225 16.041 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.793 3.166 17.681 1.00 1.00 H new ATOM 0 HG LEU A 718 26.999 2.942 15.922 1.00 1.00 H new ATOM 0 HD11 LEU A 718 25.439 4.575 16.953 1.00 1.00 H new ATOM 0 HD12 LEU A 718 26.447 3.780 18.185 1.00 1.00 H new ATOM 0 HD13 LEU A 718 26.820 5.441 17.667 1.00 1.00 H new ATOM 0 HD21 LEU A 718 26.343 4.984 14.671 1.00 1.00 H new ATOM 0 HD22 LEU A 718 27.738 5.849 15.359 1.00 1.00 H new ATOM 0 HD23 LEU A 718 27.998 4.478 14.255 1.00 1.00 H new ATOM 544 N ILE A 719 31.608 4.662 18.006 1.00 1.00 N ATOM 545 CA ILE A 719 32.580 4.572 19.097 1.00 1.00 C ATOM 546 C ILE A 719 32.848 5.944 19.705 1.00 1.00 C ATOM 547 O ILE A 719 32.924 6.088 20.925 1.00 1.00 O ATOM 548 CB ILE A 719 33.896 3.967 18.599 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.681 2.496 18.261 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.962 4.075 19.692 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.870 1.985 17.446 1.00 1.00 C ATOM 0 H ILE A 719 31.965 4.392 17.089 1.00 1.00 H new ATOM 0 HA ILE A 719 32.156 3.925 19.865 1.00 1.00 H new ATOM 0 HB ILE A 719 34.225 4.509 17.712 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.575 1.913 19.176 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.758 2.372 17.695 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.896 3.643 19.333 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.120 5.124 19.944 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.630 3.535 20.579 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.719 0.933 17.203 1.00 1.00 H new ATOM 0 HD12 ILE A 719 34.955 2.562 16.525 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.785 2.095 18.029 1.00 1.00 H new ATOM 563 N THR A 720 32.980 6.951 18.846 1.00 1.00 N ATOM 564 CA THR A 720 33.228 8.312 19.309 1.00 1.00 C ATOM 565 C THR A 720 32.069 8.810 20.171 1.00 1.00 C ATOM 566 O THR A 720 32.272 9.488 21.175 1.00 1.00 O ATOM 567 CB THR A 720 33.404 9.258 18.119 1.00 1.00 C ATOM 568 OG1 THR A 720 34.313 8.690 17.187 1.00 1.00 O ATOM 569 CG2 THR A 720 33.945 10.605 18.612 1.00 1.00 C ATOM 0 H THR A 720 32.920 6.851 17.833 1.00 1.00 H new ATOM 0 HA THR A 720 34.141 8.299 19.905 1.00 1.00 H new ATOM 0 HB THR A 720 32.441 9.411 17.633 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.876 7.954 16.711 1.00 1.00 H new ATOM 0 HG21 THR A 720 34.070 11.279 17.765 1.00 1.00 H new ATOM 0 HG22 THR A 720 33.242 11.042 19.322 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.907 10.454 19.101 1.00 1.00 H new ATOM 577 N ILE A 721 30.850 8.493 19.744 1.00 1.00 N ATOM 578 CA ILE A 721 29.636 8.927 20.436 1.00 1.00 C ATOM 579 C ILE A 721 29.527 8.353 21.852 1.00 1.00 C ATOM 580 O ILE A 721 29.112 9.059 22.772 1.00 1.00 O ATOM 581 CB ILE A 721 28.407 8.536 19.616 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.395 9.359 18.329 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.131 8.833 20.413 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.457 8.705 17.316 1.00 1.00 C ATOM 0 H ILE A 721 30.674 7.930 18.912 1.00 1.00 H new ATOM 0 HA ILE A 721 29.689 10.011 20.535 1.00 1.00 H new ATOM 0 HB ILE A 721 28.446 7.471 19.386 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.068 10.377 18.539 1.00 1.00 H new ATOM 0 HG13 ILE A 721 29.402 9.426 17.918 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.259 8.552 19.822 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.140 8.261 21.341 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.085 9.897 20.643 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.448 9.291 16.397 1.00 1.00 H new ATOM 0 HD12 ILE A 721 27.804 7.695 17.098 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.449 8.661 17.729 1.00 1.00 H new ATOM 596 N HIS A 722 29.888 7.084 22.036 1.00 1.00 N ATOM 597 CA HIS A 722 29.809 6.489 23.369 1.00 1.00 C ATOM 598 C HIS A 722 30.571 7.355 24.359 1.00 1.00 C ATOM 599 O HIS A 722 30.061 7.690 25.429 1.00 1.00 O ATOM 600 CB HIS A 722 30.407 5.083 23.362 1.00 1.00 C ATOM 601 CG HIS A 722 29.463 4.142 22.674 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.313 4.108 21.296 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.608 3.193 23.168 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.397 3.163 21.013 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.937 2.573 22.121 1.00 1.00 N ATOM 0 H HIS A 722 30.229 6.463 21.302 1.00 1.00 H new ATOM 0 HA HIS A 722 28.761 6.426 23.662 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.370 5.088 22.851 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.590 4.749 24.383 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.806 4.692 20.621 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.475 2.961 24.214 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.073 2.912 20.014 1.00 1.00 H new