USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 -6:sc= -0.36 USER MOD Single : A 701 MET CE :methyl 157:sc= -0.115 (180deg=-0.869) USER MOD Single : A 720 THR OG1 : rot -62:sc= -0.895 USER MOD Single : A 722 HIS : no HE2:sc= -0.934! C(o=-0.93!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.487 -15.456 -2.628 1.00 1.00 N ATOM 132 CA LEU A 694 41.881 -14.518 -1.599 1.00 1.00 C ATOM 133 C LEU A 694 42.233 -13.189 -2.243 1.00 1.00 C ATOM 134 O LEU A 694 41.894 -12.126 -1.726 1.00 1.00 O ATOM 135 CB LEU A 694 43.089 -15.056 -0.827 1.00 1.00 C ATOM 136 CG LEU A 694 42.667 -16.270 0.009 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.910 -16.933 0.606 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.726 -15.837 1.143 1.00 1.00 C ATOM 0 HA LEU A 694 41.054 -14.381 -0.902 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.881 -15.338 -1.521 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.495 -14.279 -0.179 1.00 1.00 H new ATOM 0 HG LEU A 694 42.143 -16.977 -0.635 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.612 -17.796 1.201 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.571 -17.257 -0.198 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.434 -16.219 1.241 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.435 -16.710 1.728 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.238 -15.123 1.788 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.836 -15.371 0.720 1.00 1.00 H new ATOM 150 N VAL A 695 42.912 -13.260 -3.382 1.00 1.00 N ATOM 151 CA VAL A 695 43.310 -12.055 -4.103 1.00 1.00 C ATOM 152 C VAL A 695 42.072 -11.313 -4.568 1.00 1.00 C ATOM 153 O VAL A 695 41.960 -10.096 -4.418 1.00 1.00 O ATOM 154 CB VAL A 695 44.173 -12.423 -5.310 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.411 -11.178 -6.168 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.517 -12.971 -4.825 1.00 1.00 C ATOM 0 H VAL A 695 43.198 -14.133 -3.825 1.00 1.00 H new ATOM 0 HA VAL A 695 43.890 -11.417 -3.437 1.00 1.00 H new ATOM 0 HB VAL A 695 43.662 -13.181 -5.904 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.026 -11.441 -7.028 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.454 -10.785 -6.513 1.00 1.00 H new ATOM 0 HG13 VAL A 695 44.922 -10.420 -5.575 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.134 -13.234 -5.684 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.026 -12.212 -4.231 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.349 -13.858 -4.214 1.00 1.00 H new ATOM 166 N VAL A 696 41.136 -12.072 -5.114 1.00 1.00 N ATOM 167 CA VAL A 696 39.888 -11.510 -5.584 1.00 1.00 C ATOM 168 C VAL A 696 39.121 -10.930 -4.409 1.00 1.00 C ATOM 169 O VAL A 696 38.541 -9.848 -4.500 1.00 1.00 O ATOM 170 CB VAL A 696 39.050 -12.588 -6.271 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.661 -12.031 -6.588 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.735 -13.017 -7.570 1.00 1.00 C ATOM 0 H VAL A 696 41.221 -13.080 -5.241 1.00 1.00 H new ATOM 0 HA VAL A 696 40.100 -10.720 -6.305 1.00 1.00 H new ATOM 0 HB VAL A 696 38.954 -13.449 -5.609 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.064 -12.800 -7.078 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.172 -11.726 -5.663 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.757 -11.170 -7.249 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.137 -13.786 -8.060 1.00 1.00 H new ATOM 0 HG22 VAL A 696 39.832 -12.156 -8.232 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.725 -13.415 -7.345 1.00 1.00 H new ATOM 182 N LEU A 697 39.101 -11.668 -3.305 1.00 1.00 N ATOM 183 CA LEU A 697 38.373 -11.224 -2.120 1.00 1.00 C ATOM 184 C LEU A 697 38.942 -9.915 -1.568 1.00 1.00 C ATOM 185 O LEU A 697 38.191 -9.014 -1.199 1.00 1.00 O ATOM 186 CB LEU A 697 38.438 -12.314 -1.041 1.00 1.00 C ATOM 187 CG LEU A 697 37.698 -11.868 0.228 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.245 -11.523 -0.108 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.720 -13.009 1.249 1.00 1.00 C ATOM 0 H LEU A 697 39.574 -12.566 -3.204 1.00 1.00 H new ATOM 0 HA LEU A 697 37.337 -11.044 -2.406 1.00 1.00 H new ATOM 0 HB2 LEU A 697 37.996 -13.235 -1.421 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.478 -12.535 -0.802 1.00 1.00 H new ATOM 0 HG LEU A 697 38.190 -10.987 0.640 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.727 -11.208 0.798 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.223 -10.715 -0.839 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.749 -12.401 -0.522 1.00 1.00 H new ATOM 0 HD21 LEU A 697 37.196 -12.699 2.153 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.227 -13.885 0.827 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.752 -13.257 1.495 1.00 1.00 H new ATOM 201 N LEU A 698 40.264 -9.808 -1.514 1.00 1.00 N ATOM 202 CA LEU A 698 40.900 -8.598 -1.005 1.00 1.00 C ATOM 203 C LEU A 698 40.573 -7.431 -1.916 1.00 1.00 C ATOM 204 O LEU A 698 40.246 -6.336 -1.458 1.00 1.00 O ATOM 205 CB LEU A 698 42.417 -8.783 -0.922 1.00 1.00 C ATOM 206 CG LEU A 698 42.755 -9.772 0.203 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.239 -10.133 0.136 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.447 -9.148 1.571 1.00 1.00 C ATOM 0 H LEU A 698 40.912 -10.537 -1.813 1.00 1.00 H new ATOM 0 HA LEU A 698 40.520 -8.396 -0.003 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.801 -9.153 -1.873 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.901 -7.824 -0.735 1.00 1.00 H new ATOM 0 HG LEU A 698 42.149 -10.669 0.076 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.479 -10.835 0.935 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.459 -10.591 -0.828 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.839 -9.230 0.254 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.691 -9.860 2.359 1.00 1.00 H new ATOM 0 HD22 LEU A 698 43.042 -8.244 1.701 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.388 -8.896 1.626 1.00 1.00 H new ATOM 220 N SER A 699 40.644 -7.684 -3.213 1.00 1.00 N ATOM 221 CA SER A 699 40.337 -6.668 -4.199 1.00 1.00 C ATOM 222 C SER A 699 38.876 -6.265 -4.085 1.00 1.00 C ATOM 223 O SER A 699 38.524 -5.104 -4.291 1.00 1.00 O ATOM 224 CB SER A 699 40.624 -7.211 -5.595 1.00 1.00 C ATOM 225 OG SER A 699 39.843 -8.380 -5.803 1.00 1.00 O ATOM 0 H SER A 699 40.912 -8.587 -3.605 1.00 1.00 H new ATOM 0 HA SER A 699 40.959 -5.790 -4.022 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.386 -6.460 -6.348 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.684 -7.442 -5.699 1.00 1.00 H new ATOM 0 HG SER A 699 39.385 -8.620 -4.971 1.00 1.00 H new ATOM 231 N VAL A 700 38.033 -7.231 -3.739 1.00 1.00 N ATOM 232 CA VAL A 700 36.607 -6.965 -3.581 1.00 1.00 C ATOM 233 C VAL A 700 36.403 -6.027 -2.407 1.00 1.00 C ATOM 234 O VAL A 700 35.643 -5.061 -2.486 1.00 1.00 O ATOM 235 CB VAL A 700 35.838 -8.269 -3.352 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.388 -7.946 -2.994 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.871 -9.112 -4.630 1.00 1.00 C ATOM 0 H VAL A 700 38.308 -8.197 -3.564 1.00 1.00 H new ATOM 0 HA VAL A 700 36.227 -6.501 -4.491 1.00 1.00 H new ATOM 0 HB VAL A 700 36.300 -8.826 -2.537 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.838 -8.873 -2.831 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.363 -7.344 -2.086 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.927 -7.390 -3.810 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.324 -10.041 -4.468 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.408 -8.556 -5.445 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.905 -9.341 -4.888 1.00 1.00 H new ATOM 247 N MET A 701 37.102 -6.320 -1.320 1.00 1.00 N ATOM 248 CA MET A 701 37.010 -5.504 -0.124 1.00 1.00 C ATOM 249 C MET A 701 37.525 -4.108 -0.419 1.00 1.00 C ATOM 250 O MET A 701 36.969 -3.118 0.057 1.00 1.00 O ATOM 251 CB MET A 701 37.833 -6.128 1.006 1.00 1.00 C ATOM 252 CG MET A 701 37.084 -7.336 1.569 1.00 1.00 C ATOM 253 SD MET A 701 38.097 -8.140 2.839 1.00 1.00 S ATOM 254 CE MET A 701 37.999 -6.838 4.095 1.00 1.00 C ATOM 0 H MET A 701 37.737 -7.115 -1.244 1.00 1.00 H new ATOM 0 HA MET A 701 35.967 -5.449 0.187 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.811 -6.433 0.633 1.00 1.00 H new ATOM 0 HB3 MET A 701 38.007 -5.394 1.793 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.132 -7.020 1.995 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.857 -8.041 0.769 1.00 1.00 H new ATOM 0 HE1 MET A 701 38.191 -7.266 5.079 1.00 1.00 H new ATOM 0 HE2 MET A 701 38.743 -6.070 3.882 1.00 1.00 H new ATOM 0 HE3 MET A 701 37.004 -6.393 4.081 1.00 1.00 H new ATOM 264 N GLY A 702 38.591 -4.030 -1.211 1.00 1.00 N ATOM 265 CA GLY A 702 39.166 -2.738 -1.565 1.00 1.00 C ATOM 266 C GLY A 702 38.170 -1.914 -2.374 1.00 1.00 C ATOM 267 O GLY A 702 38.028 -0.709 -2.165 1.00 1.00 O ATOM 0 H GLY A 702 39.068 -4.836 -1.615 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.445 -2.197 -0.661 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.079 -2.885 -2.142 1.00 1.00 H new ATOM 271 N ALA A 703 37.485 -2.572 -3.303 1.00 1.00 N ATOM 272 CA ALA A 703 36.510 -1.890 -4.142 1.00 1.00 C ATOM 273 C ALA A 703 35.364 -1.339 -3.303 1.00 1.00 C ATOM 274 O ALA A 703 34.873 -0.243 -3.557 1.00 1.00 O ATOM 275 CB ALA A 703 35.942 -2.862 -5.176 1.00 1.00 C ATOM 0 H ALA A 703 37.586 -3.569 -3.492 1.00 1.00 H new ATOM 0 HA ALA A 703 37.015 -1.064 -4.643 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.213 -2.345 -5.800 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.750 -3.242 -5.801 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.457 -3.694 -4.665 1.00 1.00 H new ATOM 281 N ILE A 704 34.942 -2.106 -2.303 1.00 1.00 N ATOM 282 CA ILE A 704 33.838 -1.672 -1.449 1.00 1.00 C ATOM 283 C ILE A 704 34.216 -0.402 -0.691 1.00 1.00 C ATOM 284 O ILE A 704 33.416 0.528 -0.588 1.00 1.00 O ATOM 285 CB ILE A 704 33.479 -2.779 -0.453 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.866 -3.960 -1.209 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.461 -2.246 0.559 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.775 -5.173 -0.278 1.00 1.00 C ATOM 0 H ILE A 704 35.338 -3.015 -2.065 1.00 1.00 H new ATOM 0 HA ILE A 704 32.975 -1.461 -2.081 1.00 1.00 H new ATOM 0 HB ILE A 704 34.379 -3.103 0.070 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.874 -3.695 -1.576 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.474 -4.202 -2.081 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.206 -3.034 1.268 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.890 -1.400 1.096 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.561 -1.924 0.035 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.338 -6.014 -0.817 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.773 -5.442 0.067 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.149 -4.927 0.580 1.00 1.00 H new ATOM 300 N LEU A 705 35.428 -0.369 -0.156 1.00 1.00 N ATOM 301 CA LEU A 705 35.879 0.794 0.598 1.00 1.00 C ATOM 302 C LEU A 705 35.913 2.032 -0.292 1.00 1.00 C ATOM 303 O LEU A 705 35.510 3.111 0.125 1.00 1.00 O ATOM 304 CB LEU A 705 37.275 0.525 1.166 1.00 1.00 C ATOM 305 CG LEU A 705 37.195 -0.548 2.257 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.609 -0.947 2.680 1.00 1.00 C ATOM 307 CD2 LEU A 705 36.426 -0.012 3.475 1.00 1.00 C ATOM 0 H LEU A 705 36.110 -1.124 -0.228 1.00 1.00 H new ATOM 0 HA LEU A 705 35.180 0.975 1.415 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.944 0.198 0.370 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.693 1.444 1.577 1.00 1.00 H new ATOM 0 HG LEU A 705 36.669 -1.418 1.863 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.555 -1.710 3.456 1.00 1.00 H new ATOM 0 HD12 LEU A 705 39.148 -1.342 1.819 1.00 1.00 H new ATOM 0 HD13 LEU A 705 39.133 -0.073 3.067 1.00 1.00 H new ATOM 0 HD21 LEU A 705 36.376 -0.784 4.243 1.00 1.00 H new ATOM 0 HD22 LEU A 705 36.940 0.863 3.873 1.00 1.00 H new ATOM 0 HD23 LEU A 705 35.416 0.266 3.174 1.00 1.00 H new ATOM 319 N LEU A 706 36.397 1.874 -1.520 1.00 1.00 N ATOM 320 CA LEU A 706 36.474 3.001 -2.451 1.00 1.00 C ATOM 321 C LEU A 706 35.079 3.540 -2.771 1.00 1.00 C ATOM 322 O LEU A 706 34.865 4.748 -2.814 1.00 1.00 O ATOM 323 CB LEU A 706 37.184 2.563 -3.738 1.00 1.00 C ATOM 324 CG LEU A 706 37.270 3.729 -4.732 1.00 1.00 C ATOM 325 CD1 LEU A 706 38.022 4.898 -4.092 1.00 1.00 C ATOM 326 CD2 LEU A 706 38.023 3.272 -5.985 1.00 1.00 C ATOM 0 H LEU A 706 36.739 0.988 -1.893 1.00 1.00 H new ATOM 0 HA LEU A 706 37.045 3.802 -1.981 1.00 1.00 H new ATOM 0 HB2 LEU A 706 38.186 2.204 -3.503 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.646 1.731 -4.191 1.00 1.00 H new ATOM 0 HG LEU A 706 36.263 4.049 -5.001 1.00 1.00 H new ATOM 0 HD11 LEU A 706 38.081 5.724 -4.801 1.00 1.00 H new ATOM 0 HD12 LEU A 706 37.493 5.225 -3.197 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.029 4.579 -3.822 1.00 1.00 H new ATOM 0 HD21 LEU A 706 38.086 4.098 -6.693 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.028 2.953 -5.709 1.00 1.00 H new ATOM 0 HD23 LEU A 706 37.492 2.439 -6.445 1.00 1.00 H new ATOM 338 N ILE A 707 34.140 2.639 -2.981 1.00 1.00 N ATOM 339 CA ILE A 707 32.773 3.026 -3.299 1.00 1.00 C ATOM 340 C ILE A 707 32.158 3.821 -2.146 1.00 1.00 C ATOM 341 O ILE A 707 31.416 4.766 -2.377 1.00 1.00 O ATOM 342 CB ILE A 707 31.931 1.795 -3.619 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.427 1.183 -4.933 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.465 2.210 -3.771 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.792 -0.194 -5.122 1.00 1.00 C ATOM 0 H ILE A 707 34.295 1.632 -2.938 1.00 1.00 H new ATOM 0 HA ILE A 707 32.790 3.666 -4.181 1.00 1.00 H new ATOM 0 HB ILE A 707 32.019 1.065 -2.815 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.170 1.832 -5.770 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.513 1.096 -4.919 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.860 1.332 -4.000 1.00 1.00 H new ATOM 0 HG22 ILE A 707 30.116 2.659 -2.841 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.374 2.934 -4.580 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.143 -0.632 -6.056 1.00 1.00 H new ATOM 0 HD12 ILE A 707 32.072 -0.841 -4.291 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.707 -0.093 -5.154 1.00 1.00 H new ATOM 357 N GLY A 708 32.415 3.402 -0.910 1.00 1.00 N ATOM 358 CA GLY A 708 31.854 4.090 0.257 1.00 1.00 C ATOM 359 C GLY A 708 32.546 5.432 0.485 1.00 1.00 C ATOM 360 O GLY A 708 31.902 6.437 0.778 1.00 1.00 O ATOM 0 H GLY A 708 33.002 2.598 -0.688 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.785 4.248 0.112 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.966 3.464 1.142 1.00 1.00 H new ATOM 364 N LEU A 709 33.862 5.429 0.340 1.00 1.00 N ATOM 365 CA LEU A 709 34.677 6.619 0.507 1.00 1.00 C ATOM 366 C LEU A 709 34.392 7.650 -0.577 1.00 1.00 C ATOM 367 O LEU A 709 34.445 8.854 -0.327 1.00 1.00 O ATOM 368 CB LEU A 709 36.163 6.245 0.478 1.00 1.00 C ATOM 369 CG LEU A 709 36.527 5.451 1.740 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.943 4.887 1.600 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.455 6.358 2.978 1.00 1.00 C ATOM 0 H LEU A 709 34.397 4.594 0.101 1.00 1.00 H new ATOM 0 HA LEU A 709 34.425 7.060 1.471 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.380 5.652 -0.410 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.773 7.146 0.417 1.00 1.00 H new ATOM 0 HG LEU A 709 35.817 4.633 1.860 1.00 1.00 H new ATOM 0 HD11 LEU A 709 38.200 4.323 2.497 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.988 4.229 0.732 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.650 5.707 1.471 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.715 5.783 3.866 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.155 7.186 2.864 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.443 6.750 3.083 1.00 1.00 H new ATOM 383 N ALA A 710 34.152 7.179 -1.802 1.00 1.00 N ATOM 384 CA ALA A 710 33.934 8.102 -2.919 1.00 1.00 C ATOM 385 C ALA A 710 32.869 9.160 -2.597 1.00 1.00 C ATOM 386 O ALA A 710 33.175 10.352 -2.611 1.00 1.00 O ATOM 387 CB ALA A 710 33.599 7.342 -4.209 1.00 1.00 C ATOM 0 H ALA A 710 34.104 6.189 -2.044 1.00 1.00 H new ATOM 0 HA ALA A 710 34.870 8.637 -3.080 1.00 1.00 H new ATOM 0 HB1 ALA A 710 33.443 8.053 -5.020 1.00 1.00 H new ATOM 0 HB2 ALA A 710 34.424 6.677 -4.464 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.692 6.756 -4.061 1.00 1.00 H new ATOM 393 N PRO A 711 31.646 8.785 -2.297 1.00 1.00 N ATOM 394 CA PRO A 711 30.586 9.779 -1.956 1.00 1.00 C ATOM 395 C PRO A 711 31.023 10.729 -0.842 1.00 1.00 C ATOM 396 O PRO A 711 30.775 11.931 -0.911 1.00 1.00 O ATOM 397 CB PRO A 711 29.418 8.923 -1.458 1.00 1.00 C ATOM 398 CG PRO A 711 29.627 7.569 -2.037 1.00 1.00 C ATOM 399 CD PRO A 711 31.130 7.408 -2.262 1.00 1.00 C ATOM 0 HA PRO A 711 30.343 10.406 -2.814 1.00 1.00 H new ATOM 0 HB2 PRO A 711 29.400 8.883 -0.369 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.464 9.341 -1.778 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.253 6.799 -1.362 1.00 1.00 H new ATOM 0 HG3 PRO A 711 29.083 7.462 -2.975 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.592 6.831 -1.461 1.00 1.00 H new ATOM 0 HD3 PRO A 711 31.338 6.882 -3.194 1.00 1.00 H new ATOM 407 N LEU A 712 31.699 10.189 0.175 1.00 1.00 N ATOM 408 CA LEU A 712 32.181 11.017 1.267 1.00 1.00 C ATOM 409 C LEU A 712 33.230 11.983 0.746 1.00 1.00 C ATOM 410 O LEU A 712 33.204 13.171 1.067 1.00 1.00 O ATOM 411 CB LEU A 712 32.791 10.140 2.366 1.00 1.00 C ATOM 412 CG LEU A 712 31.682 9.335 3.058 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.305 8.301 3.999 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.771 10.270 3.864 1.00 1.00 C ATOM 0 H LEU A 712 31.919 9.197 0.259 1.00 1.00 H new ATOM 0 HA LEU A 712 31.344 11.576 1.685 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.531 9.464 1.937 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.311 10.762 3.094 1.00 1.00 H new ATOM 0 HG LEU A 712 31.090 8.828 2.296 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.515 7.732 4.488 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.939 7.624 3.427 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.905 8.810 4.753 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.989 9.686 4.350 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.360 10.788 4.621 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.316 11.001 3.195 1.00 1.00 H new ATOM 426 N LEU A 713 34.137 11.475 -0.086 1.00 1.00 N ATOM 427 CA LEU A 713 35.168 12.320 -0.665 1.00 1.00 C ATOM 428 C LEU A 713 34.533 13.359 -1.573 1.00 1.00 C ATOM 429 O LEU A 713 34.889 14.535 -1.535 1.00 1.00 O ATOM 430 CB LEU A 713 36.172 11.478 -1.458 1.00 1.00 C ATOM 431 CG LEU A 713 37.013 10.630 -0.496 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.833 9.618 -1.296 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.962 11.527 0.314 1.00 1.00 C ATOM 0 H LEU A 713 34.176 10.496 -0.369 1.00 1.00 H new ATOM 0 HA LEU A 713 35.699 12.824 0.143 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.645 10.832 -2.160 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.820 12.127 -2.047 1.00 1.00 H new ATOM 0 HG LEU A 713 36.346 10.108 0.190 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.432 9.014 -0.614 1.00 1.00 H new ATOM 0 HD12 LEU A 713 37.162 8.970 -1.860 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.491 10.147 -1.985 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.553 10.912 0.993 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.627 12.060 -0.365 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.380 12.246 0.890 1.00 1.00 H new ATOM 445 N ILE A 714 33.568 12.919 -2.379 1.00 1.00 N ATOM 446 CA ILE A 714 32.875 13.830 -3.275 1.00 1.00 C ATOM 447 C ILE A 714 32.102 14.855 -2.462 1.00 1.00 C ATOM 448 O ILE A 714 32.150 16.051 -2.744 1.00 1.00 O ATOM 449 CB ILE A 714 31.913 13.053 -4.175 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.715 12.178 -5.142 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.052 14.037 -4.971 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.775 11.198 -5.846 1.00 1.00 C ATOM 0 H ILE A 714 33.255 11.950 -2.427 1.00 1.00 H new ATOM 0 HA ILE A 714 33.608 14.341 -3.899 1.00 1.00 H new ATOM 0 HB ILE A 714 31.270 12.422 -3.562 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.223 12.802 -5.877 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.487 11.632 -4.600 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.366 13.484 -5.613 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.482 14.661 -4.283 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.694 14.668 -5.585 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.347 10.576 -6.534 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.287 10.565 -5.104 1.00 1.00 H new ATOM 0 HD13 ILE A 714 31.020 11.754 -6.402 1.00 1.00 H new ATOM 464 N TRP A 715 31.407 14.380 -1.431 1.00 1.00 N ATOM 465 CA TRP A 715 30.648 15.265 -0.564 1.00 1.00 C ATOM 466 C TRP A 715 31.611 16.173 0.182 1.00 1.00 C ATOM 467 O TRP A 715 31.418 17.383 0.250 1.00 1.00 O ATOM 468 CB TRP A 715 29.827 14.424 0.419 1.00 1.00 C ATOM 469 CG TRP A 715 28.996 15.305 1.296 1.00 1.00 C ATOM 470 CD1 TRP A 715 27.830 15.885 0.929 1.00 1.00 C ATOM 471 CD2 TRP A 715 29.225 15.690 2.683 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.336 16.611 1.998 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.159 16.521 3.103 1.00 1.00 C ATOM 474 CE3 TRP A 715 30.247 15.405 3.607 1.00 1.00 C ATOM 475 CZ2 TRP A 715 28.108 17.050 4.392 1.00 1.00 C ATOM 476 CZ3 TRP A 715 30.198 15.935 4.907 1.00 1.00 C ATOM 477 CH2 TRP A 715 29.130 16.756 5.299 1.00 1.00 C ATOM 0 H TRP A 715 31.356 13.393 -1.180 1.00 1.00 H new ATOM 0 HA TRP A 715 29.967 15.880 -1.152 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.183 13.737 -0.130 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.493 13.816 1.031 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.362 15.796 -0.040 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.469 17.148 1.973 1.00 1.00 H new ATOM 0 HE3 TRP A 715 31.074 14.775 3.315 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 27.284 17.683 4.688 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 30.987 15.709 5.609 1.00 1.00 H new ATOM 0 HH2 TRP A 715 29.098 17.160 6.300 1.00 1.00 H new ATOM 488 N ALA A 716 32.659 15.574 0.735 1.00 1.00 N ATOM 489 CA ALA A 716 33.652 16.334 1.472 1.00 1.00 C ATOM 490 C ALA A 716 34.319 17.345 0.552 1.00 1.00 C ATOM 491 O ALA A 716 34.592 18.476 0.952 1.00 1.00 O ATOM 492 CB ALA A 716 34.710 15.394 2.054 1.00 1.00 C ATOM 0 H ALA A 716 32.840 14.571 0.686 1.00 1.00 H new ATOM 0 HA ALA A 716 33.156 16.861 2.287 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.450 15.975 2.605 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.233 14.682 2.728 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.202 14.854 1.245 1.00 1.00 H new ATOM 498 N LEU A 717 34.573 16.930 -0.686 1.00 1.00 N ATOM 499 CA LEU A 717 35.197 17.801 -1.656 1.00 1.00 C ATOM 500 C LEU A 717 34.290 18.988 -1.925 1.00 1.00 C ATOM 501 O LEU A 717 34.738 20.131 -1.924 1.00 1.00 O ATOM 502 CB LEU A 717 35.446 17.025 -2.957 1.00 1.00 C ATOM 503 CG LEU A 717 36.131 17.921 -3.995 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.490 18.388 -3.465 1.00 1.00 C ATOM 505 CD2 LEU A 717 36.338 17.128 -5.287 1.00 1.00 C ATOM 0 H LEU A 717 34.354 15.996 -1.033 1.00 1.00 H new ATOM 0 HA LEU A 717 36.150 18.159 -1.267 1.00 1.00 H new ATOM 0 HB2 LEU A 717 36.068 16.153 -2.754 1.00 1.00 H new ATOM 0 HB3 LEU A 717 34.500 16.656 -3.354 1.00 1.00 H new ATOM 0 HG LEU A 717 35.504 18.791 -4.190 1.00 1.00 H new ATOM 0 HD11 LEU A 717 37.971 19.024 -4.208 1.00 1.00 H new ATOM 0 HD12 LEU A 717 37.347 18.951 -2.543 1.00 1.00 H new ATOM 0 HD13 LEU A 717 38.121 17.521 -3.267 1.00 1.00 H new ATOM 0 HD21 LEU A 717 36.825 17.761 -6.029 1.00 1.00 H new ATOM 0 HD22 LEU A 717 36.964 16.259 -5.084 1.00 1.00 H new ATOM 0 HD23 LEU A 717 35.372 16.798 -5.670 1.00 1.00 H new ATOM 517 N LEU A 718 32.999 18.715 -2.127 1.00 1.00 N ATOM 518 CA LEU A 718 32.050 19.788 -2.365 1.00 1.00 C ATOM 519 C LEU A 718 31.930 20.670 -1.130 1.00 1.00 C ATOM 520 O LEU A 718 31.978 21.894 -1.220 1.00 1.00 O ATOM 521 CB LEU A 718 30.680 19.207 -2.714 1.00 1.00 C ATOM 522 CG LEU A 718 30.739 18.545 -4.095 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.447 17.765 -4.341 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.911 19.607 -5.191 1.00 1.00 C ATOM 0 H LEU A 718 32.599 17.777 -2.130 1.00 1.00 H new ATOM 0 HA LEU A 718 32.409 20.391 -3.199 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.381 18.477 -1.962 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.927 19.996 -2.709 1.00 1.00 H new ATOM 0 HG LEU A 718 31.592 17.867 -4.124 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.488 17.294 -5.323 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.334 16.998 -3.575 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.597 18.447 -4.301 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.951 19.121 -6.166 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.068 20.297 -5.164 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.836 20.158 -5.022 1.00 1.00 H new ATOM 536 N ILE A 719 31.801 20.035 0.034 1.00 1.00 N ATOM 537 CA ILE A 719 31.699 20.768 1.288 1.00 1.00 C ATOM 538 C ILE A 719 32.988 21.499 1.573 1.00 1.00 C ATOM 539 O ILE A 719 32.978 22.669 1.950 1.00 1.00 O ATOM 540 CB ILE A 719 31.376 19.819 2.446 1.00 1.00 C ATOM 541 CG1 ILE A 719 29.953 19.252 2.291 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.513 20.556 3.782 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.890 20.365 2.319 1.00 1.00 C ATOM 0 H ILE A 719 31.765 19.020 0.132 1.00 1.00 H new ATOM 0 HA ILE A 719 30.890 21.492 1.193 1.00 1.00 H new ATOM 0 HB ILE A 719 32.083 18.989 2.429 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.880 18.703 1.352 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.756 18.540 3.093 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.281 19.873 4.600 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.534 20.922 3.893 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.821 21.398 3.806 1.00 1.00 H new ATOM 0 HD11 ILE A 719 27.899 19.925 2.207 1.00 1.00 H new ATOM 0 HD12 ILE A 719 28.945 20.897 3.269 1.00 1.00 H new ATOM 0 HD13 ILE A 719 29.072 21.062 1.501 1.00 1.00 H new ATOM 555 N THR A 720 34.110 20.812 1.375 1.00 1.00 N ATOM 556 CA THR A 720 35.393 21.459 1.611 1.00 1.00 C ATOM 557 C THR A 720 35.571 22.567 0.591 1.00 1.00 C ATOM 558 O THR A 720 36.107 23.631 0.896 1.00 1.00 O ATOM 559 CB THR A 720 36.542 20.460 1.500 1.00 1.00 C ATOM 560 OG1 THR A 720 36.507 19.838 0.227 1.00 1.00 O ATOM 561 CG2 THR A 720 36.408 19.402 2.594 1.00 1.00 C ATOM 0 H THR A 720 34.158 19.842 1.063 1.00 1.00 H new ATOM 0 HA THR A 720 35.405 21.869 2.621 1.00 1.00 H new ATOM 0 HB THR A 720 37.491 20.983 1.620 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.668 19.341 0.129 1.00 1.00 H new ATOM 0 HG21 THR A 720 37.229 18.689 2.514 1.00 1.00 H new ATOM 0 HG22 THR A 720 36.440 19.883 3.571 1.00 1.00 H new ATOM 0 HG23 THR A 720 35.460 18.877 2.479 1.00 1.00 H new ATOM 569 N ILE A 721 35.091 22.320 -0.618 1.00 1.00 N ATOM 570 CA ILE A 721 35.167 23.322 -1.685 1.00 1.00 C ATOM 571 C ILE A 721 34.280 24.524 -1.339 1.00 1.00 C ATOM 572 O ILE A 721 34.625 25.667 -1.607 1.00 1.00 O ATOM 573 CB ILE A 721 34.755 22.730 -3.026 1.00 1.00 C ATOM 574 CG1 ILE A 721 35.914 21.906 -3.607 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.390 23.859 -3.994 1.00 1.00 C ATOM 576 CD1 ILE A 721 36.860 22.804 -4.414 1.00 1.00 C ATOM 0 H ILE A 721 34.647 21.443 -0.890 1.00 1.00 H new ATOM 0 HA ILE A 721 36.202 23.653 -1.769 1.00 1.00 H new ATOM 0 HB ILE A 721 33.890 22.082 -2.883 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.463 21.421 -2.800 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.521 21.115 -4.246 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.095 23.434 -4.954 1.00 1.00 H new ATOM 0 HG22 ILE A 721 33.562 24.437 -3.583 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.252 24.510 -4.135 1.00 1.00 H new ATOM 0 HD11 ILE A 721 37.675 22.204 -4.818 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.311 23.268 -5.233 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.268 23.579 -3.765 1.00 1.00 H new ATOM 588 N HIS A 722 33.114 24.227 -0.770 1.00 1.00 N ATOM 589 CA HIS A 722 32.165 25.280 -0.396 1.00 1.00 C ATOM 590 C HIS A 722 32.714 26.141 0.728 1.00 1.00 C ATOM 591 O HIS A 722 32.426 27.337 0.783 1.00 1.00 O ATOM 592 CB HIS A 722 30.806 24.711 0.010 1.00 1.00 C ATOM 593 CG HIS A 722 29.999 24.376 -1.216 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.004 23.124 -1.796 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.154 25.144 -1.986 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.190 23.168 -2.866 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.648 24.375 -3.029 1.00 1.00 N ATOM 0 H HIS A 722 32.803 23.279 -0.559 1.00 1.00 H new ATOM 0 HA HIS A 722 32.024 25.898 -1.282 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.944 23.818 0.619 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.268 25.435 0.623 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.530 22.312 -1.472 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.920 26.183 -1.808 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.999 22.326 -3.515 1.00 1.00 H new