USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=3 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 -25:sc= 0.337 USER MOD Single : A 701 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot -91:sc= -0.686 USER MOD Single : A 722 HIS : no HE2:sc= 1.2 K(o=1.2,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.934 -15.703 -2.480 1.00 1.00 N ATOM 132 CA LEU A 694 42.226 -14.666 -1.514 1.00 1.00 C ATOM 133 C LEU A 694 42.468 -13.359 -2.243 1.00 1.00 C ATOM 134 O LEU A 694 42.041 -12.298 -1.795 1.00 1.00 O ATOM 135 CB LEU A 694 43.464 -15.040 -0.694 1.00 1.00 C ATOM 136 CG LEU A 694 43.141 -16.228 0.220 1.00 1.00 C ATOM 137 CD1 LEU A 694 44.428 -16.729 0.877 1.00 1.00 C ATOM 138 CD2 LEU A 694 42.144 -15.807 1.310 1.00 1.00 C ATOM 0 HA LEU A 694 41.379 -14.557 -0.837 1.00 1.00 H new ATOM 0 HB2 LEU A 694 44.289 -15.295 -1.359 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.788 -14.187 -0.097 1.00 1.00 H new ATOM 0 HG LEU A 694 42.697 -17.023 -0.379 1.00 1.00 H new ATOM 0 HD11 LEU A 694 44.200 -17.574 1.527 1.00 1.00 H new ATOM 0 HD12 LEU A 694 45.131 -17.044 0.106 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.872 -15.927 1.467 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.924 -16.661 1.951 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.576 -15.005 1.909 1.00 1.00 H new ATOM 0 HD23 LEU A 694 41.223 -15.456 0.845 1.00 1.00 H new ATOM 150 N VAL A 695 43.156 -13.443 -3.374 1.00 1.00 N ATOM 151 CA VAL A 695 43.457 -12.255 -4.165 1.00 1.00 C ATOM 152 C VAL A 695 42.169 -11.634 -4.674 1.00 1.00 C ATOM 153 O VAL A 695 41.970 -10.421 -4.594 1.00 1.00 O ATOM 154 CB VAL A 695 44.353 -12.624 -5.348 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.490 -11.418 -6.281 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.737 -13.025 -4.831 1.00 1.00 C ATOM 0 H VAL A 695 43.515 -14.315 -3.763 1.00 1.00 H new ATOM 0 HA VAL A 695 43.979 -11.535 -3.534 1.00 1.00 H new ATOM 0 HB VAL A 695 43.910 -13.457 -5.893 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.129 -11.681 -7.124 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.505 -11.128 -6.648 1.00 1.00 H new ATOM 0 HG13 VAL A 695 44.934 -10.585 -5.736 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.378 -13.289 -5.673 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.178 -12.190 -4.287 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.642 -13.883 -4.165 1.00 1.00 H new ATOM 166 N VAL A 696 41.293 -12.485 -5.184 1.00 1.00 N ATOM 167 CA VAL A 696 40.014 -12.034 -5.694 1.00 1.00 C ATOM 168 C VAL A 696 39.186 -11.444 -4.563 1.00 1.00 C ATOM 169 O VAL A 696 38.552 -10.405 -4.728 1.00 1.00 O ATOM 170 CB VAL A 696 39.260 -13.203 -6.329 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.839 -12.762 -6.685 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.989 -13.648 -7.598 1.00 1.00 C ATOM 0 H VAL A 696 41.447 -13.491 -5.255 1.00 1.00 H new ATOM 0 HA VAL A 696 40.186 -11.269 -6.451 1.00 1.00 H new ATOM 0 HB VAL A 696 39.216 -14.033 -5.624 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.302 -13.596 -7.138 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.320 -12.444 -5.781 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.882 -11.932 -7.390 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.453 -14.481 -8.052 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.033 -12.818 -8.303 1.00 1.00 H new ATOM 0 HG23 VAL A 696 41.001 -13.963 -7.345 1.00 1.00 H new ATOM 182 N LEU A 697 39.189 -12.125 -3.420 1.00 1.00 N ATOM 183 CA LEU A 697 38.413 -11.673 -2.258 1.00 1.00 C ATOM 184 C LEU A 697 38.889 -10.309 -1.738 1.00 1.00 C ATOM 185 O LEU A 697 38.082 -9.458 -1.365 1.00 1.00 O ATOM 186 CB LEU A 697 38.508 -12.705 -1.122 1.00 1.00 C ATOM 187 CG LEU A 697 37.415 -13.798 -1.218 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.158 -13.307 -0.501 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.046 -14.146 -2.670 1.00 1.00 C ATOM 0 H LEU A 697 39.714 -12.986 -3.269 1.00 1.00 H new ATOM 0 HA LEU A 697 37.379 -11.569 -2.587 1.00 1.00 H new ATOM 0 HB2 LEU A 697 39.491 -13.176 -1.145 1.00 1.00 H new ATOM 0 HB3 LEU A 697 38.422 -12.194 -0.163 1.00 1.00 H new ATOM 0 HG LEU A 697 37.816 -14.699 -0.754 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.382 -14.070 -0.563 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.390 -13.110 0.546 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.804 -12.391 -0.973 1.00 1.00 H new ATOM 0 HD21 LEU A 697 36.276 -14.917 -2.675 1.00 1.00 H new ATOM 0 HD22 LEU A 697 36.671 -13.255 -3.174 1.00 1.00 H new ATOM 0 HD23 LEU A 697 37.930 -14.513 -3.192 1.00 1.00 H new ATOM 201 N LEU A 698 40.196 -10.115 -1.702 1.00 1.00 N ATOM 202 CA LEU A 698 40.769 -8.859 -1.223 1.00 1.00 C ATOM 203 C LEU A 698 40.421 -7.716 -2.157 1.00 1.00 C ATOM 204 O LEU A 698 40.095 -6.612 -1.721 1.00 1.00 O ATOM 205 CB LEU A 698 42.290 -8.980 -1.094 1.00 1.00 C ATOM 206 CG LEU A 698 42.635 -9.904 0.082 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.129 -10.231 0.049 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.296 -9.221 1.416 1.00 1.00 C ATOM 0 H LEU A 698 40.884 -10.808 -1.997 1.00 1.00 H new ATOM 0 HA LEU A 698 40.344 -8.648 -0.242 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.713 -9.376 -2.017 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.731 -7.996 -0.938 1.00 1.00 H new ATOM 0 HG LEU A 698 42.051 -10.820 -0.006 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.376 -10.887 0.883 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.372 -10.730 -0.889 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.705 -9.309 0.129 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.546 -9.889 2.240 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.870 -8.299 1.509 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.231 -8.990 1.446 1.00 1.00 H new ATOM 220 N SER A 699 40.510 -7.990 -3.448 1.00 1.00 N ATOM 221 CA SER A 699 40.229 -6.992 -4.463 1.00 1.00 C ATOM 222 C SER A 699 38.787 -6.508 -4.392 1.00 1.00 C ATOM 223 O SER A 699 38.519 -5.318 -4.556 1.00 1.00 O ATOM 224 CB SER A 699 40.505 -7.600 -5.834 1.00 1.00 C ATOM 225 OG SER A 699 39.687 -8.751 -5.998 1.00 1.00 O ATOM 0 H SER A 699 40.777 -8.902 -3.818 1.00 1.00 H new ATOM 0 HA SER A 699 40.872 -6.129 -4.291 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.295 -6.873 -6.618 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.557 -7.869 -5.922 1.00 1.00 H new ATOM 0 HG SER A 699 39.454 -9.115 -5.118 1.00 1.00 H new ATOM 231 N VAL A 700 37.857 -7.421 -4.140 1.00 1.00 N ATOM 232 CA VAL A 700 36.451 -7.011 -4.051 1.00 1.00 C ATOM 233 C VAL A 700 36.239 -6.188 -2.796 1.00 1.00 C ATOM 234 O VAL A 700 35.549 -5.172 -2.816 1.00 1.00 O ATOM 235 CB VAL A 700 35.495 -8.207 -4.083 1.00 1.00 C ATOM 236 CG1 VAL A 700 35.512 -8.834 -5.478 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.948 -9.242 -3.071 1.00 1.00 C ATOM 0 H VAL A 700 38.034 -8.415 -3.997 1.00 1.00 H new ATOM 0 HA VAL A 700 36.223 -6.404 -4.927 1.00 1.00 H new ATOM 0 HB VAL A 700 34.487 -7.871 -3.841 1.00 1.00 H new ATOM 0 HG11 VAL A 700 34.832 -9.686 -5.502 1.00 1.00 H new ATOM 0 HG12 VAL A 700 35.194 -8.095 -6.213 1.00 1.00 H new ATOM 0 HG13 VAL A 700 36.522 -9.169 -5.714 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.268 -10.094 -3.093 1.00 1.00 H new ATOM 0 HG22 VAL A 700 36.956 -9.576 -3.318 1.00 1.00 H new ATOM 0 HG23 VAL A 700 35.946 -8.801 -2.074 1.00 1.00 H new ATOM 247 N MET A 701 36.859 -6.625 -1.707 1.00 1.00 N ATOM 248 CA MET A 701 36.746 -5.918 -0.446 1.00 1.00 C ATOM 249 C MET A 701 37.305 -4.519 -0.610 1.00 1.00 C ATOM 250 O MET A 701 36.761 -3.551 -0.075 1.00 1.00 O ATOM 251 CB MET A 701 37.517 -6.665 0.648 1.00 1.00 C ATOM 252 CG MET A 701 37.338 -5.947 1.988 1.00 1.00 C ATOM 253 SD MET A 701 38.214 -6.857 3.285 1.00 1.00 S ATOM 254 CE MET A 701 39.839 -6.095 3.052 1.00 1.00 C ATOM 0 H MET A 701 37.442 -7.462 -1.675 1.00 1.00 H new ATOM 0 HA MET A 701 35.697 -5.861 -0.154 1.00 1.00 H new ATOM 0 HB2 MET A 701 37.157 -7.691 0.724 1.00 1.00 H new ATOM 0 HB3 MET A 701 38.575 -6.716 0.390 1.00 1.00 H new ATOM 0 HG2 MET A 701 37.722 -4.929 1.921 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.279 -5.873 2.234 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.546 -6.520 3.765 1.00 1.00 H new ATOM 0 HE2 MET A 701 40.188 -6.286 2.037 1.00 1.00 H new ATOM 0 HE3 MET A 701 39.763 -5.020 3.213 1.00 1.00 H new ATOM 264 N GLY A 702 38.391 -4.415 -1.359 1.00 1.00 N ATOM 265 CA GLY A 702 39.008 -3.119 -1.592 1.00 1.00 C ATOM 266 C GLY A 702 38.044 -2.184 -2.323 1.00 1.00 C ATOM 267 O GLY A 702 37.965 -0.997 -2.012 1.00 1.00 O ATOM 0 H GLY A 702 38.859 -5.201 -1.811 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.302 -2.675 -0.641 1.00 1.00 H new ATOM 0 HA3 GLY A 702 39.917 -3.244 -2.180 1.00 1.00 H new ATOM 271 N ALA A 703 37.317 -2.728 -3.294 1.00 1.00 N ATOM 272 CA ALA A 703 36.364 -1.939 -4.075 1.00 1.00 C ATOM 273 C ALA A 703 35.263 -1.362 -3.178 1.00 1.00 C ATOM 274 O ALA A 703 34.793 -0.246 -3.404 1.00 1.00 O ATOM 275 CB ALA A 703 35.743 -2.810 -5.165 1.00 1.00 C ATOM 0 H ALA A 703 37.368 -3.711 -3.560 1.00 1.00 H new ATOM 0 HA ALA A 703 36.900 -1.109 -4.534 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.034 -2.218 -5.744 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.527 -3.183 -5.824 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.224 -3.652 -4.706 1.00 1.00 H new ATOM 281 N ILE A 704 34.850 -2.146 -2.182 1.00 1.00 N ATOM 282 CA ILE A 704 33.795 -1.713 -1.264 1.00 1.00 C ATOM 283 C ILE A 704 34.247 -0.436 -0.523 1.00 1.00 C ATOM 284 O ILE A 704 33.483 0.515 -0.319 1.00 1.00 O ATOM 285 CB ILE A 704 33.554 -2.814 -0.211 1.00 1.00 C ATOM 286 CG1 ILE A 704 33.005 -4.096 -0.878 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.554 -2.309 0.845 1.00 1.00 C ATOM 288 CD1 ILE A 704 31.679 -3.836 -1.604 1.00 1.00 C ATOM 0 H ILE A 704 35.225 -3.075 -1.991 1.00 1.00 H new ATOM 0 HA ILE A 704 32.885 -1.519 -1.832 1.00 1.00 H new ATOM 0 HB ILE A 704 34.504 -3.052 0.268 1.00 1.00 H new ATOM 0 HG12 ILE A 704 33.739 -4.480 -1.587 1.00 1.00 H new ATOM 0 HG13 ILE A 704 32.860 -4.866 -0.121 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.385 -3.088 1.588 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.958 -1.423 1.334 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.610 -2.058 0.361 1.00 1.00 H new ATOM 0 HD11 ILE A 704 31.326 -4.761 -2.059 1.00 1.00 H new ATOM 0 HD12 ILE A 704 30.938 -3.477 -0.890 1.00 1.00 H new ATOM 0 HD13 ILE A 704 31.830 -3.085 -2.379 1.00 1.00 H new ATOM 300 N LEU A 705 35.482 -0.417 -0.063 1.00 1.00 N ATOM 301 CA LEU A 705 35.954 0.766 0.683 1.00 1.00 C ATOM 302 C LEU A 705 35.988 2.039 -0.192 1.00 1.00 C ATOM 303 O LEU A 705 35.565 3.112 0.248 1.00 1.00 O ATOM 304 CB LEU A 705 37.336 0.540 1.331 1.00 1.00 C ATOM 305 CG LEU A 705 37.731 1.754 2.212 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.737 1.919 3.372 1.00 1.00 C ATOM 307 CD2 LEU A 705 39.138 1.540 2.788 1.00 1.00 C ATOM 0 H LEU A 705 36.164 -1.167 -0.178 1.00 1.00 H new ATOM 0 HA LEU A 705 35.224 0.917 1.478 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.315 -0.365 1.938 1.00 1.00 H new ATOM 0 HB3 LEU A 705 38.087 0.387 0.556 1.00 1.00 H new ATOM 0 HG LEU A 705 37.715 2.651 1.593 1.00 1.00 H new ATOM 0 HD11 LEU A 705 37.028 2.775 3.981 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.736 2.081 2.973 1.00 1.00 H new ATOM 0 HD13 LEU A 705 36.742 1.018 3.986 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.412 2.395 3.406 1.00 1.00 H new ATOM 0 HD22 LEU A 705 39.149 0.635 3.395 1.00 1.00 H new ATOM 0 HD23 LEU A 705 39.854 1.438 1.972 1.00 1.00 H new ATOM 319 N LEU A 706 36.492 1.930 -1.422 1.00 1.00 N ATOM 320 CA LEU A 706 36.570 3.101 -2.314 1.00 1.00 C ATOM 321 C LEU A 706 35.191 3.674 -2.664 1.00 1.00 C ATOM 322 O LEU A 706 35.021 4.893 -2.721 1.00 1.00 O ATOM 323 CB LEU A 706 37.310 2.740 -3.606 1.00 1.00 C ATOM 324 CG LEU A 706 38.827 2.897 -3.402 1.00 1.00 C ATOM 325 CD1 LEU A 706 39.330 1.954 -2.305 1.00 1.00 C ATOM 326 CD2 LEU A 706 39.549 2.581 -4.715 1.00 1.00 C ATOM 0 H LEU A 706 36.848 1.062 -1.823 1.00 1.00 H new ATOM 0 HA LEU A 706 37.119 3.869 -1.768 1.00 1.00 H new ATOM 0 HB2 LEU A 706 37.077 1.715 -3.894 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.975 3.384 -4.419 1.00 1.00 H new ATOM 0 HG LEU A 706 39.034 3.923 -3.098 1.00 1.00 H new ATOM 0 HD11 LEU A 706 40.405 2.083 -2.179 1.00 1.00 H new ATOM 0 HD12 LEU A 706 38.824 2.184 -1.367 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.119 0.922 -2.587 1.00 1.00 H new ATOM 0 HD21 LEU A 706 40.624 2.691 -4.575 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.325 1.558 -5.016 1.00 1.00 H new ATOM 0 HD23 LEU A 706 39.212 3.269 -5.490 1.00 1.00 H new ATOM 338 N ILE A 707 34.226 2.808 -2.922 1.00 1.00 N ATOM 339 CA ILE A 707 32.890 3.274 -3.288 1.00 1.00 C ATOM 340 C ILE A 707 32.219 4.021 -2.136 1.00 1.00 C ATOM 341 O ILE A 707 31.533 5.008 -2.361 1.00 1.00 O ATOM 342 CB ILE A 707 32.007 2.117 -3.770 1.00 1.00 C ATOM 343 CG1 ILE A 707 31.857 1.069 -2.670 1.00 1.00 C ATOM 344 CG2 ILE A 707 32.642 1.473 -5.004 1.00 1.00 C ATOM 345 CD1 ILE A 707 30.852 0.005 -3.116 1.00 1.00 C ATOM 0 H ILE A 707 34.334 1.794 -2.887 1.00 1.00 H new ATOM 0 HA ILE A 707 33.011 3.974 -4.114 1.00 1.00 H new ATOM 0 HB ILE A 707 31.021 2.507 -4.022 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.822 0.608 -2.458 1.00 1.00 H new ATOM 0 HG13 ILE A 707 31.519 1.540 -1.747 1.00 1.00 H new ATOM 0 HG21 ILE A 707 32.015 0.650 -5.348 1.00 1.00 H new ATOM 0 HG22 ILE A 707 32.732 2.216 -5.796 1.00 1.00 H new ATOM 0 HG23 ILE A 707 33.631 1.093 -4.748 1.00 1.00 H new ATOM 0 HD11 ILE A 707 30.743 -0.744 -2.332 1.00 1.00 H new ATOM 0 HD12 ILE A 707 29.886 0.474 -3.306 1.00 1.00 H new ATOM 0 HD13 ILE A 707 31.209 -0.473 -4.028 1.00 1.00 H new ATOM 357 N GLY A 708 32.411 3.545 -0.912 1.00 1.00 N ATOM 358 CA GLY A 708 31.811 4.189 0.256 1.00 1.00 C ATOM 359 C GLY A 708 32.426 5.563 0.479 1.00 1.00 C ATOM 360 O GLY A 708 31.733 6.526 0.808 1.00 1.00 O ATOM 0 H GLY A 708 32.973 2.721 -0.700 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.735 4.284 0.114 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.962 3.568 1.139 1.00 1.00 H new ATOM 364 N LEU A 709 33.736 5.635 0.301 1.00 1.00 N ATOM 365 CA LEU A 709 34.482 6.869 0.464 1.00 1.00 C ATOM 366 C LEU A 709 34.143 7.874 -0.627 1.00 1.00 C ATOM 367 O LEU A 709 34.162 9.081 -0.394 1.00 1.00 O ATOM 368 CB LEU A 709 35.989 6.594 0.443 1.00 1.00 C ATOM 369 CG LEU A 709 36.398 5.809 1.695 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.863 5.386 1.569 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.228 6.679 2.950 1.00 1.00 C ATOM 0 H LEU A 709 34.312 4.835 0.038 1.00 1.00 H new ATOM 0 HA LEU A 709 34.200 7.291 1.428 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.251 6.029 -0.452 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.538 7.535 0.398 1.00 1.00 H new ATOM 0 HG LEU A 709 35.761 4.929 1.785 1.00 1.00 H new ATOM 0 HD11 LEU A 709 38.158 4.827 2.457 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.986 4.757 0.687 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.491 6.272 1.472 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.522 6.108 3.831 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.856 7.566 2.866 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.185 6.981 3.045 1.00 1.00 H new ATOM 383 N ALA A 710 33.893 7.378 -1.838 1.00 1.00 N ATOM 384 CA ALA A 710 33.624 8.280 -2.957 1.00 1.00 C ATOM 385 C ALA A 710 32.577 9.347 -2.600 1.00 1.00 C ATOM 386 O ALA A 710 32.893 10.535 -2.629 1.00 1.00 O ATOM 387 CB ALA A 710 33.227 7.499 -4.216 1.00 1.00 C ATOM 0 H ALA A 710 33.871 6.384 -2.067 1.00 1.00 H new ATOM 0 HA ALA A 710 34.552 8.810 -3.174 1.00 1.00 H new ATOM 0 HB1 ALA A 710 33.033 8.197 -5.031 1.00 1.00 H new ATOM 0 HB2 ALA A 710 34.038 6.827 -4.498 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.327 6.917 -4.015 1.00 1.00 H new ATOM 393 N PRO A 711 31.359 8.989 -2.251 1.00 1.00 N ATOM 394 CA PRO A 711 30.329 10.002 -1.878 1.00 1.00 C ATOM 395 C PRO A 711 30.811 10.941 -0.775 1.00 1.00 C ATOM 396 O PRO A 711 30.577 12.148 -0.833 1.00 1.00 O ATOM 397 CB PRO A 711 29.154 9.174 -1.355 1.00 1.00 C ATOM 398 CG PRO A 711 29.321 7.818 -1.939 1.00 1.00 C ATOM 399 CD PRO A 711 30.816 7.622 -2.183 1.00 1.00 C ATOM 0 HA PRO A 711 30.080 10.635 -2.730 1.00 1.00 H new ATOM 0 HB2 PRO A 711 29.159 9.134 -0.266 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.202 9.614 -1.654 1.00 1.00 H new ATOM 0 HG2 PRO A 711 28.937 7.056 -1.261 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.762 7.727 -2.871 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.278 7.051 -1.378 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.999 7.075 -3.108 1.00 1.00 H new ATOM 407 N LEU A 712 31.509 10.388 0.216 1.00 1.00 N ATOM 408 CA LEU A 712 32.033 11.201 1.298 1.00 1.00 C ATOM 409 C LEU A 712 33.080 12.159 0.758 1.00 1.00 C ATOM 410 O LEU A 712 33.083 13.341 1.095 1.00 1.00 O ATOM 411 CB LEU A 712 32.657 10.309 2.373 1.00 1.00 C ATOM 412 CG LEU A 712 31.555 9.520 3.091 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.194 8.472 4.005 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.683 10.463 3.931 1.00 1.00 C ATOM 0 H LEU A 712 31.720 9.393 0.287 1.00 1.00 H new ATOM 0 HA LEU A 712 31.215 11.770 1.741 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.373 9.623 1.920 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.208 10.918 3.090 1.00 1.00 H new ATOM 0 HG LEU A 712 30.929 9.030 2.345 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.412 7.910 4.516 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.800 7.790 3.409 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.825 8.968 4.742 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.906 9.888 4.434 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.302 10.965 4.675 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.221 11.207 3.282 1.00 1.00 H new ATOM 426 N LEU A 713 33.957 11.651 -0.103 1.00 1.00 N ATOM 427 CA LEU A 713 34.984 12.493 -0.692 1.00 1.00 C ATOM 428 C LEU A 713 34.350 13.559 -1.570 1.00 1.00 C ATOM 429 O LEU A 713 34.723 14.727 -1.510 1.00 1.00 O ATOM 430 CB LEU A 713 35.950 11.645 -1.524 1.00 1.00 C ATOM 431 CG LEU A 713 36.797 10.765 -0.595 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.587 9.757 -1.429 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.774 11.631 0.215 1.00 1.00 C ATOM 0 H LEU A 713 33.975 10.676 -0.402 1.00 1.00 H new ATOM 0 HA LEU A 713 35.538 12.978 0.112 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.392 11.021 -2.223 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.596 12.291 -2.119 1.00 1.00 H new ATOM 0 HG LEU A 713 36.135 10.239 0.093 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.189 9.132 -0.770 1.00 1.00 H new ATOM 0 HD12 LEU A 713 36.896 9.130 -1.993 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.240 10.289 -2.120 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.368 10.994 0.870 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.434 12.168 -0.466 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.213 12.346 0.817 1.00 1.00 H new ATOM 445 N ILE A 714 33.368 13.153 -2.374 1.00 1.00 N ATOM 446 CA ILE A 714 32.681 14.098 -3.243 1.00 1.00 C ATOM 447 C ILE A 714 31.928 15.113 -2.399 1.00 1.00 C ATOM 448 O ILE A 714 31.986 16.314 -2.658 1.00 1.00 O ATOM 449 CB ILE A 714 31.699 13.361 -4.160 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.469 12.479 -5.165 1.00 1.00 C ATOM 451 CG2 ILE A 714 30.820 14.370 -4.905 1.00 1.00 C ATOM 452 CD1 ILE A 714 33.396 13.319 -6.060 1.00 1.00 C ATOM 0 H ILE A 714 33.037 12.191 -2.440 1.00 1.00 H new ATOM 0 HA ILE A 714 33.420 14.612 -3.859 1.00 1.00 H new ATOM 0 HB ILE A 714 31.061 12.720 -3.552 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.058 11.738 -4.624 1.00 1.00 H new ATOM 0 HG13 ILE A 714 31.761 11.931 -5.786 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.125 13.837 -5.554 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.259 14.966 -4.185 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.449 15.026 -5.507 1.00 1.00 H new ATOM 0 HD11 ILE A 714 33.922 12.664 -6.755 1.00 1.00 H new ATOM 0 HD12 ILE A 714 32.803 14.042 -6.620 1.00 1.00 H new ATOM 0 HD13 ILE A 714 34.121 13.847 -5.440 1.00 1.00 H new ATOM 464 N TRP A 715 31.236 14.623 -1.373 1.00 1.00 N ATOM 465 CA TRP A 715 30.490 15.493 -0.480 1.00 1.00 C ATOM 466 C TRP A 715 31.457 16.390 0.276 1.00 1.00 C ATOM 467 O TRP A 715 31.269 17.601 0.354 1.00 1.00 O ATOM 468 CB TRP A 715 29.680 14.628 0.494 1.00 1.00 C ATOM 469 CG TRP A 715 28.913 15.481 1.451 1.00 1.00 C ATOM 470 CD1 TRP A 715 27.705 16.035 1.201 1.00 1.00 C ATOM 471 CD2 TRP A 715 29.260 15.855 2.817 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.294 16.737 2.320 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.218 16.655 3.343 1.00 1.00 C ATOM 474 CE3 TRP A 715 30.369 15.586 3.638 1.00 1.00 C ATOM 475 CZ2 TRP A 715 28.273 17.168 4.639 1.00 1.00 C ATOM 476 CZ3 TRP A 715 30.428 16.100 4.944 1.00 1.00 C ATOM 477 CH2 TRP A 715 29.382 16.890 5.444 1.00 1.00 C ATOM 0 H TRP A 715 31.179 13.631 -1.143 1.00 1.00 H new ATOM 0 HA TRP A 715 29.806 16.123 -1.049 1.00 1.00 H new ATOM 0 HB2 TRP A 715 28.993 13.991 -0.063 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.350 13.968 1.045 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.151 15.944 0.278 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.416 17.252 2.382 1.00 1.00 H new ATOM 0 HE3 TRP A 715 31.181 14.980 3.262 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 27.465 17.776 5.018 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 31.284 15.886 5.567 1.00 1.00 H new ATOM 0 HH2 TRP A 715 29.433 17.283 6.449 1.00 1.00 H new ATOM 488 N ALA A 716 32.505 15.783 0.824 1.00 1.00 N ATOM 489 CA ALA A 716 33.501 16.536 1.567 1.00 1.00 C ATOM 490 C ALA A 716 34.176 17.551 0.656 1.00 1.00 C ATOM 491 O ALA A 716 34.451 18.678 1.066 1.00 1.00 O ATOM 492 CB ALA A 716 34.550 15.587 2.147 1.00 1.00 C ATOM 0 H ALA A 716 32.683 14.780 0.767 1.00 1.00 H new ATOM 0 HA ALA A 716 33.005 17.063 2.382 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.292 16.161 2.702 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.066 14.875 2.816 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.040 15.047 1.337 1.00 1.00 H new ATOM 498 N LEU A 717 34.438 17.142 -0.583 1.00 1.00 N ATOM 499 CA LEU A 717 35.075 18.014 -1.546 1.00 1.00 C ATOM 500 C LEU A 717 34.179 19.212 -1.819 1.00 1.00 C ATOM 501 O LEU A 717 34.631 20.350 -1.799 1.00 1.00 O ATOM 502 CB LEU A 717 35.319 17.234 -2.846 1.00 1.00 C ATOM 503 CG LEU A 717 36.018 18.116 -3.885 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.386 18.560 -3.359 1.00 1.00 C ATOM 505 CD2 LEU A 717 36.211 17.317 -5.177 1.00 1.00 C ATOM 0 H LEU A 717 34.216 16.211 -0.936 1.00 1.00 H new ATOM 0 HA LEU A 717 36.028 18.367 -1.151 1.00 1.00 H new ATOM 0 HB2 LEU A 717 35.929 16.355 -2.639 1.00 1.00 H new ATOM 0 HB3 LEU A 717 34.370 16.877 -3.245 1.00 1.00 H new ATOM 0 HG LEU A 717 35.405 18.996 -4.079 1.00 1.00 H new ATOM 0 HD11 LEU A 717 37.876 19.187 -4.104 1.00 1.00 H new ATOM 0 HD12 LEU A 717 37.255 19.127 -2.437 1.00 1.00 H new ATOM 0 HD13 LEU A 717 38.002 17.683 -3.161 1.00 1.00 H new ATOM 0 HD21 LEU A 717 36.708 17.941 -5.920 1.00 1.00 H new ATOM 0 HD22 LEU A 717 36.823 16.438 -4.973 1.00 1.00 H new ATOM 0 HD23 LEU A 717 35.240 17.003 -5.559 1.00 1.00 H new ATOM 517 N LEU A 718 32.893 18.956 -2.042 1.00 1.00 N ATOM 518 CA LEU A 718 31.963 20.047 -2.285 1.00 1.00 C ATOM 519 C LEU A 718 31.841 20.922 -1.046 1.00 1.00 C ATOM 520 O LEU A 718 31.882 22.148 -1.132 1.00 1.00 O ATOM 521 CB LEU A 718 30.587 19.492 -2.660 1.00 1.00 C ATOM 522 CG LEU A 718 30.653 18.835 -4.045 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.346 18.091 -4.318 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.870 19.899 -5.131 1.00 1.00 C ATOM 0 H LEU A 718 32.481 18.023 -2.059 1.00 1.00 H new ATOM 0 HA LEU A 718 32.344 20.650 -3.110 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.263 18.764 -1.917 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.849 20.294 -2.662 1.00 1.00 H new ATOM 0 HG LEU A 718 31.488 18.135 -4.064 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.392 17.624 -5.302 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.199 17.323 -3.558 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.514 18.795 -4.289 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.915 19.418 -6.108 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.044 20.610 -5.114 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.806 20.426 -4.943 1.00 1.00 H new ATOM 536 N ILE A 719 31.711 20.281 0.115 1.00 1.00 N ATOM 537 CA ILE A 719 31.605 21.008 1.371 1.00 1.00 C ATOM 538 C ILE A 719 32.898 21.726 1.675 1.00 1.00 C ATOM 539 O ILE A 719 32.892 22.896 2.059 1.00 1.00 O ATOM 540 CB ILE A 719 31.257 20.061 2.523 1.00 1.00 C ATOM 541 CG1 ILE A 719 29.825 19.515 2.352 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.392 20.792 3.862 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.782 20.646 2.374 1.00 1.00 C ATOM 0 H ILE A 719 31.677 19.266 0.208 1.00 1.00 H new ATOM 0 HA ILE A 719 30.805 21.741 1.268 1.00 1.00 H new ATOM 0 HB ILE A 719 31.952 19.221 2.510 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.752 18.970 1.411 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.608 18.804 3.149 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.142 20.111 4.675 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.417 21.142 3.984 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.713 21.644 3.881 1.00 1.00 H new ATOM 0 HD11 ILE A 719 27.785 20.224 2.251 1.00 1.00 H new ATOM 0 HD12 ILE A 719 28.838 21.174 3.326 1.00 1.00 H new ATOM 0 HD13 ILE A 719 28.984 21.343 1.561 1.00 1.00 H new ATOM 555 N THR A 720 34.017 21.033 1.485 1.00 1.00 N ATOM 556 CA THR A 720 35.300 21.664 1.738 1.00 1.00 C ATOM 557 C THR A 720 35.494 22.785 0.733 1.00 1.00 C ATOM 558 O THR A 720 35.968 23.867 1.077 1.00 1.00 O ATOM 559 CB THR A 720 36.442 20.656 1.617 1.00 1.00 C ATOM 560 OG1 THR A 720 36.399 20.052 0.337 1.00 1.00 O ATOM 561 CG2 THR A 720 36.296 19.582 2.696 1.00 1.00 C ATOM 0 H THR A 720 34.060 20.065 1.167 1.00 1.00 H new ATOM 0 HA THR A 720 35.309 22.059 2.754 1.00 1.00 H new ATOM 0 HB THR A 720 37.395 21.168 1.747 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.854 19.238 0.377 1.00 1.00 H new ATOM 0 HG21 THR A 720 37.112 18.864 2.608 1.00 1.00 H new ATOM 0 HG22 THR A 720 36.328 20.049 3.681 1.00 1.00 H new ATOM 0 HG23 THR A 720 35.344 19.067 2.570 1.00 1.00 H new ATOM 569 N ILE A 721 35.088 22.534 -0.510 1.00 1.00 N ATOM 570 CA ILE A 721 35.201 23.570 -1.542 1.00 1.00 C ATOM 571 C ILE A 721 34.301 24.761 -1.222 1.00 1.00 C ATOM 572 O ILE A 721 34.704 25.916 -1.360 1.00 1.00 O ATOM 573 CB ILE A 721 34.857 23.010 -2.923 1.00 1.00 C ATOM 574 CG1 ILE A 721 35.974 22.060 -3.375 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.705 24.161 -3.922 1.00 1.00 C ATOM 576 CD1 ILE A 721 37.055 22.834 -4.139 1.00 1.00 C ATOM 0 H ILE A 721 34.688 21.650 -0.824 1.00 1.00 H new ATOM 0 HA ILE A 721 36.237 23.910 -1.554 1.00 1.00 H new ATOM 0 HB ILE A 721 33.917 22.461 -2.875 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.414 21.567 -2.508 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.560 21.277 -4.011 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.460 23.759 -4.905 1.00 1.00 H new ATOM 0 HG22 ILE A 721 33.907 24.826 -3.592 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.640 24.718 -3.980 1.00 1.00 H new ATOM 0 HD11 ILE A 721 37.841 22.147 -4.453 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.613 23.306 -5.017 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.481 23.600 -3.491 1.00 1.00 H new ATOM 588 N HIS A 722 33.081 24.460 -0.794 1.00 1.00 N ATOM 589 CA HIS A 722 32.124 25.509 -0.458 1.00 1.00 C ATOM 590 C HIS A 722 32.675 26.390 0.661 1.00 1.00 C ATOM 591 O HIS A 722 32.554 27.614 0.614 1.00 1.00 O ATOM 592 CB HIS A 722 30.799 24.886 -0.015 1.00 1.00 C ATOM 593 CG HIS A 722 29.883 24.765 -1.200 1.00 1.00 C ATOM 594 ND1 HIS A 722 29.937 23.684 -2.067 1.00 1.00 N ATOM 595 CD2 HIS A 722 28.884 25.577 -1.676 1.00 1.00 C ATOM 596 CE1 HIS A 722 28.998 23.873 -3.012 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.326 25.013 -2.820 1.00 1.00 N ATOM 0 H HIS A 722 32.733 23.509 -0.672 1.00 1.00 H new ATOM 0 HA HIS A 722 31.956 26.123 -1.343 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.975 23.904 0.424 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.335 25.501 0.756 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.573 22.890 -2.000 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.577 26.512 -1.231 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.810 23.188 -3.826 1.00 1.00 H new