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 -10:sc= -0.199 USER MOD Single : A 701 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 72:sc= 0.952 USER MOD Single : A 722 HIS : no HE2:sc= 1.07 K(o=1.1,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.629 -15.550 -2.506 1.00 1.00 N ATOM 132 CA LEU A 694 41.930 -14.558 -1.492 1.00 1.00 C ATOM 133 C LEU A 694 42.261 -13.229 -2.148 1.00 1.00 C ATOM 134 O LEU A 694 41.881 -12.171 -1.651 1.00 1.00 O ATOM 135 CB LEU A 694 43.116 -15.019 -0.640 1.00 1.00 C ATOM 136 CG LEU A 694 42.703 -16.226 0.211 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.938 -16.812 0.894 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.681 -15.804 1.277 1.00 1.00 C ATOM 0 HA LEU A 694 41.056 -14.436 -0.852 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.956 -15.285 -1.282 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.452 -14.206 0.004 1.00 1.00 H new ATOM 0 HG LEU A 694 42.248 -16.975 -0.436 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.646 -17.670 1.499 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.656 -17.129 0.138 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.394 -16.056 1.533 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.398 -16.672 1.873 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.123 -15.047 1.925 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.796 -15.393 0.790 1.00 1.00 H new ATOM 150 N VAL A 695 42.975 -13.288 -3.263 1.00 1.00 N ATOM 151 CA VAL A 695 43.354 -12.067 -3.972 1.00 1.00 C ATOM 152 C VAL A 695 42.113 -11.362 -4.481 1.00 1.00 C ATOM 153 O VAL A 695 41.968 -10.145 -4.342 1.00 1.00 O ATOM 154 CB VAL A 695 44.272 -12.392 -5.149 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.474 -11.137 -6.001 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.626 -12.869 -4.621 1.00 1.00 C ATOM 0 H VAL A 695 43.301 -14.153 -3.694 1.00 1.00 H new ATOM 0 HA VAL A 695 43.887 -11.417 -3.278 1.00 1.00 H new ATOM 0 HB VAL A 695 43.819 -13.176 -5.757 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.129 -11.369 -6.841 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.510 -10.793 -6.377 1.00 1.00 H new ATOM 0 HG13 VAL A 695 44.927 -10.354 -5.393 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.282 -13.101 -5.460 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.077 -12.084 -4.014 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.485 -13.762 -4.012 1.00 1.00 H new ATOM 166 N VAL A 696 41.213 -12.143 -5.057 1.00 1.00 N ATOM 167 CA VAL A 696 39.973 -11.603 -5.574 1.00 1.00 C ATOM 168 C VAL A 696 39.152 -11.030 -4.432 1.00 1.00 C ATOM 169 O VAL A 696 38.582 -9.946 -4.547 1.00 1.00 O ATOM 170 CB VAL A 696 39.178 -12.697 -6.291 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.793 -12.162 -6.665 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.920 -13.117 -7.562 1.00 1.00 C ATOM 0 H VAL A 696 41.321 -13.150 -5.177 1.00 1.00 H new ATOM 0 HA VAL A 696 40.200 -10.811 -6.288 1.00 1.00 H new ATOM 0 HB VAL A 696 39.069 -13.557 -5.631 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.228 -12.942 -7.176 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.263 -11.862 -5.761 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.901 -11.301 -7.325 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.354 -13.896 -8.073 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.029 -12.256 -8.221 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.906 -13.499 -7.298 1.00 1.00 H new ATOM 182 N LEU A 697 39.086 -11.764 -3.327 1.00 1.00 N ATOM 183 CA LEU A 697 38.314 -11.304 -2.173 1.00 1.00 C ATOM 184 C LEU A 697 38.875 -10.004 -1.591 1.00 1.00 C ATOM 185 O LEU A 697 38.118 -9.099 -1.241 1.00 1.00 O ATOM 186 CB LEU A 697 38.296 -12.380 -1.084 1.00 1.00 C ATOM 187 CG LEU A 697 37.435 -13.565 -1.540 1.00 1.00 C ATOM 188 CD1 LEU A 697 37.626 -14.735 -0.572 1.00 1.00 C ATOM 189 CD2 LEU A 697 35.952 -13.168 -1.567 1.00 1.00 C ATOM 0 H LEU A 697 39.548 -12.665 -3.203 1.00 1.00 H new ATOM 0 HA LEU A 697 37.299 -11.111 -2.521 1.00 1.00 H new ATOM 0 HB2 LEU A 697 39.312 -12.716 -0.875 1.00 1.00 H new ATOM 0 HB3 LEU A 697 37.900 -11.966 -0.157 1.00 1.00 H new ATOM 0 HG LEU A 697 37.743 -13.858 -2.544 1.00 1.00 H new ATOM 0 HD11 LEU A 697 37.015 -15.578 -0.895 1.00 1.00 H new ATOM 0 HD12 LEU A 697 38.675 -15.031 -0.561 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.324 -14.431 0.430 1.00 1.00 H new ATOM 0 HD21 LEU A 697 35.353 -14.019 -1.892 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.638 -12.865 -0.568 1.00 1.00 H new ATOM 0 HD23 LEU A 697 35.810 -12.338 -2.260 1.00 1.00 H new ATOM 201 N LEU A 698 40.196 -9.906 -1.495 1.00 1.00 N ATOM 202 CA LEU A 698 40.825 -8.699 -0.964 1.00 1.00 C ATOM 203 C LEU A 698 40.538 -7.523 -1.872 1.00 1.00 C ATOM 204 O LEU A 698 40.213 -6.426 -1.415 1.00 1.00 O ATOM 205 CB LEU A 698 42.341 -8.896 -0.828 1.00 1.00 C ATOM 206 CG LEU A 698 42.641 -9.860 0.330 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.124 -10.235 0.314 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.305 -9.193 1.670 1.00 1.00 C ATOM 0 H LEU A 698 40.848 -10.639 -1.774 1.00 1.00 H new ATOM 0 HA LEU A 698 40.410 -8.499 0.024 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.750 -9.292 -1.758 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.827 -7.937 -0.649 1.00 1.00 H new ATOM 0 HG LEU A 698 42.032 -10.756 0.210 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.335 -10.919 1.136 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.367 -10.719 -0.632 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.728 -9.335 0.427 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.521 -9.884 2.485 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.907 -8.292 1.789 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.248 -8.928 1.690 1.00 1.00 H new ATOM 220 N SER A 699 40.644 -7.769 -3.167 1.00 1.00 N ATOM 221 CA SER A 699 40.377 -6.741 -4.150 1.00 1.00 C ATOM 222 C SER A 699 38.919 -6.316 -4.073 1.00 1.00 C ATOM 223 O SER A 699 38.592 -5.144 -4.262 1.00 1.00 O ATOM 224 CB SER A 699 40.698 -7.275 -5.545 1.00 1.00 C ATOM 225 OG SER A 699 39.929 -8.446 -5.775 1.00 1.00 O ATOM 0 H SER A 699 40.913 -8.672 -3.559 1.00 1.00 H new ATOM 0 HA SER A 699 41.004 -5.873 -3.946 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.472 -6.521 -6.299 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.761 -7.500 -5.628 1.00 1.00 H new ATOM 0 HG SER A 699 39.497 -8.723 -4.940 1.00 1.00 H new ATOM 231 N VAL A 700 38.052 -7.278 -3.775 1.00 1.00 N ATOM 232 CA VAL A 700 36.624 -6.999 -3.655 1.00 1.00 C ATOM 233 C VAL A 700 36.392 -6.075 -2.475 1.00 1.00 C ATOM 234 O VAL A 700 35.645 -5.102 -2.563 1.00 1.00 O ATOM 235 CB VAL A 700 35.835 -8.296 -3.461 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.375 -7.964 -3.149 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.905 -9.132 -4.742 1.00 1.00 C ATOM 0 H VAL A 700 38.310 -8.251 -3.613 1.00 1.00 H new ATOM 0 HA VAL A 700 36.279 -6.521 -4.572 1.00 1.00 H new ATOM 0 HB VAL A 700 36.264 -8.861 -2.633 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.813 -8.888 -3.011 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.324 -7.369 -2.237 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.946 -7.399 -3.976 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.343 -10.056 -4.605 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.477 -8.566 -5.569 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.945 -9.370 -4.965 1.00 1.00 H new ATOM 247 N MET A 701 37.051 -6.390 -1.370 1.00 1.00 N ATOM 248 CA MET A 701 36.927 -5.589 -0.171 1.00 1.00 C ATOM 249 C MET A 701 37.459 -4.191 -0.438 1.00 1.00 C ATOM 250 O MET A 701 36.890 -3.200 0.028 1.00 1.00 O ATOM 251 CB MET A 701 37.712 -6.232 0.979 1.00 1.00 C ATOM 252 CG MET A 701 36.957 -7.462 1.493 1.00 1.00 C ATOM 253 SD MET A 701 37.904 -8.244 2.825 1.00 1.00 S ATOM 254 CE MET A 701 36.926 -9.765 2.928 1.00 1.00 C ATOM 0 H MET A 701 37.674 -7.193 -1.283 1.00 1.00 H new ATOM 0 HA MET A 701 35.876 -5.531 0.111 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.706 -6.520 0.638 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.848 -5.513 1.787 1.00 1.00 H new ATOM 0 HG2 MET A 701 35.972 -7.171 1.856 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.800 -8.171 0.680 1.00 1.00 H new ATOM 0 HE1 MET A 701 37.339 -10.411 3.703 1.00 1.00 H new ATOM 0 HE2 MET A 701 35.893 -9.518 3.174 1.00 1.00 H new ATOM 0 HE3 MET A 701 36.956 -10.283 1.969 1.00 1.00 H new ATOM 264 N GLY A 702 38.552 -4.111 -1.195 1.00 1.00 N ATOM 265 CA GLY A 702 39.147 -2.819 -1.520 1.00 1.00 C ATOM 266 C GLY A 702 38.183 -1.968 -2.345 1.00 1.00 C ATOM 267 O GLY A 702 38.048 -0.766 -2.114 1.00 1.00 O ATOM 0 H GLY A 702 39.038 -4.916 -1.590 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.408 -2.293 -0.602 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.073 -2.970 -2.076 1.00 1.00 H new ATOM 271 N ALA A 703 37.521 -2.603 -3.307 1.00 1.00 N ATOM 272 CA ALA A 703 36.574 -1.898 -4.163 1.00 1.00 C ATOM 273 C ALA A 703 35.408 -1.344 -3.351 1.00 1.00 C ATOM 274 O ALA A 703 34.945 -0.233 -3.598 1.00 1.00 O ATOM 275 CB ALA A 703 36.028 -2.854 -5.225 1.00 1.00 C ATOM 0 H ALA A 703 37.622 -3.597 -3.512 1.00 1.00 H new ATOM 0 HA ALA A 703 37.100 -1.069 -4.636 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.321 -2.324 -5.863 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.851 -3.232 -5.832 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.523 -3.688 -4.738 1.00 1.00 H new ATOM 281 N ILE A 704 34.930 -2.126 -2.390 1.00 1.00 N ATOM 282 CA ILE A 704 33.801 -1.686 -1.570 1.00 1.00 C ATOM 283 C ILE A 704 34.174 -0.442 -0.759 1.00 1.00 C ATOM 284 O ILE A 704 33.396 0.510 -0.670 1.00 1.00 O ATOM 285 CB ILE A 704 33.374 -2.807 -0.610 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.797 -3.974 -1.417 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.301 -2.285 0.350 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.620 -5.191 -0.511 1.00 1.00 C ATOM 0 H ILE A 704 35.296 -3.050 -2.160 1.00 1.00 H new ATOM 0 HA ILE A 704 32.974 -1.442 -2.236 1.00 1.00 H new ATOM 0 HB ILE A 704 34.241 -3.142 -0.041 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.838 -3.689 -1.851 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.462 -4.219 -2.245 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.001 -3.083 1.029 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.702 -1.451 0.925 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.435 -1.949 -0.220 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.209 -6.019 -1.089 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.586 -5.481 -0.098 1.00 1.00 H new ATOM 0 HD13 ILE A 704 31.938 -4.943 0.302 1.00 1.00 H new ATOM 300 N LEU A 705 35.363 -0.454 -0.167 1.00 1.00 N ATOM 301 CA LEU A 705 35.815 0.672 0.643 1.00 1.00 C ATOM 302 C LEU A 705 35.915 1.955 -0.192 1.00 1.00 C ATOM 303 O LEU A 705 35.510 3.026 0.265 1.00 1.00 O ATOM 304 CB LEU A 705 37.188 0.342 1.261 1.00 1.00 C ATOM 305 CG LEU A 705 37.694 1.513 2.118 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.680 1.836 3.218 1.00 1.00 C ATOM 307 CD2 LEU A 705 39.025 1.127 2.770 1.00 1.00 C ATOM 0 H LEU A 705 36.028 -1.225 -0.232 1.00 1.00 H new ATOM 0 HA LEU A 705 35.084 0.841 1.434 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.110 -0.556 1.874 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.906 0.127 0.470 1.00 1.00 H new ATOM 0 HG LEU A 705 37.827 2.386 1.480 1.00 1.00 H new ATOM 0 HD11 LEU A 705 37.048 2.667 3.820 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.727 2.110 2.765 1.00 1.00 H new ATOM 0 HD13 LEU A 705 36.542 0.961 3.854 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.386 1.956 3.379 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.880 0.250 3.401 1.00 1.00 H new ATOM 0 HD23 LEU A 705 39.757 0.900 1.995 1.00 1.00 H new ATOM 319 N LEU A 706 36.451 1.841 -1.405 1.00 1.00 N ATOM 320 CA LEU A 706 36.599 3.004 -2.289 1.00 1.00 C ATOM 321 C LEU A 706 35.234 3.588 -2.668 1.00 1.00 C ATOM 322 O LEU A 706 35.057 4.807 -2.743 1.00 1.00 O ATOM 323 CB LEU A 706 37.377 2.603 -3.555 1.00 1.00 C ATOM 324 CG LEU A 706 37.549 3.813 -4.486 1.00 1.00 C ATOM 325 CD1 LEU A 706 38.291 4.934 -3.750 1.00 1.00 C ATOM 326 CD2 LEU A 706 38.356 3.391 -5.716 1.00 1.00 C ATOM 0 H LEU A 706 36.789 0.963 -1.800 1.00 1.00 H new ATOM 0 HA LEU A 706 37.156 3.773 -1.753 1.00 1.00 H new ATOM 0 HB2 LEU A 706 38.354 2.207 -3.278 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.847 1.807 -4.078 1.00 1.00 H new ATOM 0 HG LEU A 706 36.568 4.175 -4.794 1.00 1.00 H new ATOM 0 HD11 LEU A 706 38.410 5.789 -4.415 1.00 1.00 H new ATOM 0 HD12 LEU A 706 37.719 5.234 -2.872 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.273 4.577 -3.439 1.00 1.00 H new ATOM 0 HD21 LEU A 706 38.481 4.246 -6.380 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.335 3.029 -5.402 1.00 1.00 H new ATOM 0 HD23 LEU A 706 37.827 2.597 -6.243 1.00 1.00 H new ATOM 338 N ILE A 707 34.288 2.704 -2.925 1.00 1.00 N ATOM 339 CA ILE A 707 32.939 3.117 -3.312 1.00 1.00 C ATOM 340 C ILE A 707 32.234 3.891 -2.193 1.00 1.00 C ATOM 341 O ILE A 707 31.574 4.892 -2.452 1.00 1.00 O ATOM 342 CB ILE A 707 32.101 1.895 -3.712 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.639 1.298 -5.020 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.649 2.321 -3.906 1.00 1.00 C ATOM 345 CD1 ILE A 707 32.008 -0.077 -5.253 1.00 1.00 C ATOM 0 H ILE A 707 34.422 1.694 -2.875 1.00 1.00 H new ATOM 0 HA ILE A 707 33.037 3.785 -4.168 1.00 1.00 H new ATOM 0 HB ILE A 707 32.162 1.143 -2.925 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.411 1.960 -5.855 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.724 1.208 -4.972 1.00 1.00 H new ATOM 0 HG21 ILE A 707 30.051 1.455 -4.190 1.00 1.00 H new ATOM 0 HG22 ILE A 707 30.265 2.738 -2.975 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.593 3.075 -4.691 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.390 -0.500 -6.182 1.00 1.00 H new ATOM 0 HD12 ILE A 707 32.259 -0.738 -4.423 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.925 0.026 -5.320 1.00 1.00 H new ATOM 357 N GLY A 708 32.365 3.417 -0.962 1.00 1.00 N ATOM 358 CA GLY A 708 31.726 4.073 0.182 1.00 1.00 C ATOM 359 C GLY A 708 32.362 5.433 0.450 1.00 1.00 C ATOM 360 O GLY A 708 31.675 6.405 0.769 1.00 1.00 O ATOM 0 H GLY A 708 32.905 2.584 -0.725 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.661 4.197 -0.012 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.818 3.443 1.067 1.00 1.00 H new ATOM 364 N LEU A 709 33.679 5.481 0.322 1.00 1.00 N ATOM 365 CA LEU A 709 34.444 6.697 0.533 1.00 1.00 C ATOM 366 C LEU A 709 34.175 7.723 -0.559 1.00 1.00 C ATOM 367 O LEU A 709 34.207 8.927 -0.309 1.00 1.00 O ATOM 368 CB LEU A 709 35.944 6.387 0.580 1.00 1.00 C ATOM 369 CG LEU A 709 36.273 5.587 1.846 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.730 5.124 1.787 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.069 6.456 3.097 1.00 1.00 C ATOM 0 H LEU A 709 34.248 4.674 0.068 1.00 1.00 H new ATOM 0 HA LEU A 709 34.128 7.117 1.488 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.235 5.820 -0.304 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.516 7.315 0.567 1.00 1.00 H new ATOM 0 HG LEU A 709 35.608 4.725 1.901 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.968 4.555 2.686 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.876 4.494 0.909 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.386 5.993 1.724 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.307 5.874 3.987 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.724 7.326 3.047 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.031 6.786 3.146 1.00 1.00 H new ATOM 383 N ALA A 710 33.966 7.249 -1.787 1.00 1.00 N ATOM 384 CA ALA A 710 33.759 8.169 -2.907 1.00 1.00 C ATOM 385 C ALA A 710 32.701 9.234 -2.586 1.00 1.00 C ATOM 386 O ALA A 710 33.018 10.423 -2.593 1.00 1.00 O ATOM 387 CB ALA A 710 33.416 7.408 -4.191 1.00 1.00 C ATOM 0 H ALA A 710 33.936 6.259 -2.029 1.00 1.00 H new ATOM 0 HA ALA A 710 34.699 8.695 -3.072 1.00 1.00 H new ATOM 0 HB1 ALA A 710 33.268 8.117 -5.006 1.00 1.00 H new ATOM 0 HB2 ALA A 710 34.233 6.732 -4.443 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.503 6.833 -4.040 1.00 1.00 H new ATOM 393 N PRO A 711 31.467 8.876 -2.297 1.00 1.00 N ATOM 394 CA PRO A 711 30.429 9.891 -1.963 1.00 1.00 C ATOM 395 C PRO A 711 30.868 10.825 -0.836 1.00 1.00 C ATOM 396 O PRO A 711 30.647 12.032 -0.905 1.00 1.00 O ATOM 397 CB PRO A 711 29.232 9.065 -1.490 1.00 1.00 C ATOM 398 CG PRO A 711 29.414 7.708 -2.071 1.00 1.00 C ATOM 399 CD PRO A 711 30.917 7.510 -2.268 1.00 1.00 C ATOM 0 HA PRO A 711 30.219 10.528 -2.822 1.00 1.00 H new ATOM 0 HB2 PRO A 711 29.194 9.021 -0.402 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.295 9.510 -1.824 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.007 6.945 -1.407 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.885 7.619 -3.020 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.350 6.925 -1.457 1.00 1.00 H new ATOM 0 HD3 PRO A 711 31.129 6.977 -3.195 1.00 1.00 H new ATOM 407 N LEU A 712 31.514 10.266 0.188 1.00 1.00 N ATOM 408 CA LEU A 712 31.991 11.077 1.297 1.00 1.00 C ATOM 409 C LEU A 712 33.067 12.030 0.808 1.00 1.00 C ATOM 410 O LEU A 712 33.054 13.214 1.136 1.00 1.00 O ATOM 411 CB LEU A 712 32.558 10.181 2.401 1.00 1.00 C ATOM 412 CG LEU A 712 31.420 9.396 3.064 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.010 8.345 4.006 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.513 10.342 3.863 1.00 1.00 C ATOM 0 H LEU A 712 31.715 9.269 0.268 1.00 1.00 H new ATOM 0 HA LEU A 712 31.156 11.650 1.701 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.292 9.493 1.983 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.076 10.787 3.144 1.00 1.00 H new ATOM 0 HG LEU A 712 30.828 8.910 2.288 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.203 7.786 4.479 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.641 7.661 3.439 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.607 8.838 4.773 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.710 9.770 4.328 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.098 10.840 4.636 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.086 11.089 3.193 1.00 1.00 H new ATOM 426 N LEU A 713 33.983 11.515 -0.007 1.00 1.00 N ATOM 427 CA LEU A 713 35.035 12.350 -0.555 1.00 1.00 C ATOM 428 C LEU A 713 34.436 13.398 -1.477 1.00 1.00 C ATOM 429 O LEU A 713 34.800 14.571 -1.426 1.00 1.00 O ATOM 430 CB LEU A 713 36.042 11.495 -1.328 1.00 1.00 C ATOM 431 CG LEU A 713 36.841 10.626 -0.349 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.678 9.614 -1.132 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.769 11.502 0.506 1.00 1.00 C ATOM 0 H LEU A 713 34.015 10.537 -0.296 1.00 1.00 H new ATOM 0 HA LEU A 713 35.551 12.847 0.266 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.521 10.864 -2.048 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.717 12.135 -1.896 1.00 1.00 H new ATOM 0 HG LEU A 713 36.145 10.102 0.306 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.246 8.996 -0.437 1.00 1.00 H new ATOM 0 HD12 LEU A 713 37.020 8.980 -1.727 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.365 10.143 -1.792 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.330 10.872 1.196 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.463 12.038 -0.142 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.174 12.219 1.071 1.00 1.00 H new ATOM 445 N ILE A 714 33.494 12.962 -2.313 1.00 1.00 N ATOM 446 CA ILE A 714 32.833 13.875 -3.231 1.00 1.00 C ATOM 447 C ILE A 714 32.028 14.902 -2.450 1.00 1.00 C ATOM 448 O ILE A 714 32.087 16.093 -2.734 1.00 1.00 O ATOM 449 CB ILE A 714 31.908 13.100 -4.171 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.748 12.234 -5.113 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.076 14.087 -4.994 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.836 11.256 -5.858 1.00 1.00 C ATOM 0 H ILE A 714 33.178 11.994 -2.370 1.00 1.00 H new ATOM 0 HA ILE A 714 33.591 14.388 -3.823 1.00 1.00 H new ATOM 0 HB ILE A 714 31.245 12.463 -3.586 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.281 12.864 -5.825 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.501 11.686 -4.546 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.416 13.536 -5.664 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.479 14.706 -4.325 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.740 14.723 -5.580 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.434 10.639 -6.529 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.323 10.617 -5.139 1.00 1.00 H new ATOM 0 HD13 ILE A 714 31.100 11.814 -6.437 1.00 1.00 H new ATOM 464 N TRP A 715 31.294 14.435 -1.445 1.00 1.00 N ATOM 465 CA TRP A 715 30.506 15.335 -0.622 1.00 1.00 C ATOM 466 C TRP A 715 31.436 16.262 0.142 1.00 1.00 C ATOM 467 O TRP A 715 31.226 17.471 0.194 1.00 1.00 O ATOM 468 CB TRP A 715 29.654 14.527 0.360 1.00 1.00 C ATOM 469 CG TRP A 715 28.967 15.449 1.315 1.00 1.00 C ATOM 470 CD1 TRP A 715 29.302 15.609 2.616 1.00 1.00 C ATOM 471 CD2 TRP A 715 27.834 16.332 1.071 1.00 1.00 C ATOM 472 NE1 TRP A 715 28.447 16.535 3.187 1.00 1.00 N ATOM 473 CE2 TRP A 715 27.525 17.010 2.274 1.00 1.00 C ATOM 474 CE3 TRP A 715 27.054 16.609 -0.066 1.00 1.00 C ATOM 475 CZ2 TRP A 715 26.478 17.929 2.347 1.00 1.00 C ATOM 476 CZ3 TRP A 715 25.998 17.534 0.004 1.00 1.00 C ATOM 477 CH2 TRP A 715 25.712 18.191 1.208 1.00 1.00 C ATOM 0 H TRP A 715 31.231 13.451 -1.186 1.00 1.00 H new ATOM 0 HA TRP A 715 29.847 15.927 -1.258 1.00 1.00 H new ATOM 0 HB2 TRP A 715 28.916 13.938 -0.185 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.282 13.824 0.907 1.00 1.00 H new ATOM 0 HD1 TRP A 715 30.105 15.098 3.125 1.00 1.00 H new ATOM 0 HE1 TRP A 715 28.492 16.831 4.162 1.00 1.00 H new ATOM 0 HE3 TRP A 715 27.268 16.108 -0.999 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 26.261 18.434 3.277 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 25.404 17.739 -0.874 1.00 1.00 H new ATOM 0 HH2 TRP A 715 24.899 18.900 1.256 1.00 1.00 H new ATOM 488 N ALA A 716 32.469 15.676 0.736 1.00 1.00 N ATOM 489 CA ALA A 716 33.430 16.446 1.506 1.00 1.00 C ATOM 490 C ALA A 716 34.127 17.470 0.620 1.00 1.00 C ATOM 491 O ALA A 716 34.397 18.587 1.051 1.00 1.00 O ATOM 492 CB ALA A 716 34.471 15.513 2.126 1.00 1.00 C ATOM 0 H ALA A 716 32.660 14.675 0.698 1.00 1.00 H new ATOM 0 HA ALA A 716 32.896 16.971 2.298 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.188 16.099 2.702 1.00 1.00 H new ATOM 0 HB2 ALA A 716 33.974 14.799 2.783 1.00 1.00 H new ATOM 0 HB3 ALA A 716 34.994 14.975 1.335 1.00 1.00 H new ATOM 498 N LEU A 717 34.425 17.083 -0.615 1.00 1.00 N ATOM 499 CA LEU A 717 35.096 17.977 -1.538 1.00 1.00 C ATOM 500 C LEU A 717 34.219 19.193 -1.823 1.00 1.00 C ATOM 501 O LEU A 717 34.681 20.327 -1.746 1.00 1.00 O ATOM 502 CB LEU A 717 35.387 17.220 -2.841 1.00 1.00 C ATOM 503 CG LEU A 717 36.155 18.110 -3.824 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.511 18.499 -3.228 1.00 1.00 C ATOM 505 CD2 LEU A 717 36.381 17.341 -5.128 1.00 1.00 C ATOM 0 H LEU A 717 34.212 16.160 -0.994 1.00 1.00 H new ATOM 0 HA LEU A 717 36.031 18.322 -1.098 1.00 1.00 H new ATOM 0 HB2 LEU A 717 35.968 16.323 -2.625 1.00 1.00 H new ATOM 0 HB3 LEU A 717 34.451 16.892 -3.294 1.00 1.00 H new ATOM 0 HG LEU A 717 35.576 19.013 -4.019 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.050 19.131 -3.933 1.00 1.00 H new ATOM 0 HD12 LEU A 717 37.356 19.044 -2.297 1.00 1.00 H new ATOM 0 HD13 LEU A 717 38.093 17.599 -3.029 1.00 1.00 H new ATOM 0 HD21 LEU A 717 36.927 17.970 -5.831 1.00 1.00 H new ATOM 0 HD22 LEU A 717 36.958 16.439 -4.923 1.00 1.00 H new ATOM 0 HD23 LEU A 717 35.419 17.065 -5.559 1.00 1.00 H new ATOM 517 N LEU A 718 32.938 18.959 -2.114 1.00 1.00 N ATOM 518 CA LEU A 718 32.029 20.071 -2.361 1.00 1.00 C ATOM 519 C LEU A 718 31.866 20.904 -1.098 1.00 1.00 C ATOM 520 O LEU A 718 31.925 22.131 -1.141 1.00 1.00 O ATOM 521 CB LEU A 718 30.657 19.567 -2.837 1.00 1.00 C ATOM 522 CG LEU A 718 30.640 19.316 -4.361 1.00 1.00 C ATOM 523 CD1 LEU A 718 30.462 20.645 -5.102 1.00 1.00 C ATOM 524 CD2 LEU A 718 31.936 18.647 -4.836 1.00 1.00 C ATOM 0 H LEU A 718 32.518 18.032 -2.183 1.00 1.00 H new ATOM 0 HA LEU A 718 32.458 20.691 -3.148 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.406 18.645 -2.313 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.891 20.298 -2.580 1.00 1.00 H new ATOM 0 HG LEU A 718 29.807 18.647 -4.579 1.00 1.00 H new ATOM 0 HD11 LEU A 718 30.451 20.464 -6.177 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.521 21.106 -4.802 1.00 1.00 H new ATOM 0 HD13 LEU A 718 31.288 21.312 -4.855 1.00 1.00 H new ATOM 0 HD21 LEU A 718 31.889 18.486 -5.913 1.00 1.00 H new ATOM 0 HD22 LEU A 718 32.784 19.290 -4.602 1.00 1.00 H new ATOM 0 HD23 LEU A 718 32.057 17.689 -4.331 1.00 1.00 H new ATOM 536 N ILE A 719 31.691 20.229 0.038 1.00 1.00 N ATOM 537 CA ILE A 719 31.553 20.920 1.311 1.00 1.00 C ATOM 538 C ILE A 719 32.852 21.614 1.640 1.00 1.00 C ATOM 539 O ILE A 719 32.870 22.780 2.035 1.00 1.00 O ATOM 540 CB ILE A 719 31.186 19.936 2.427 1.00 1.00 C ATOM 541 CG1 ILE A 719 29.762 19.387 2.206 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.284 20.629 3.790 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.712 20.513 2.235 1.00 1.00 C ATOM 0 H ILE A 719 31.642 19.212 0.099 1.00 1.00 H new ATOM 0 HA ILE A 719 30.752 21.655 1.231 1.00 1.00 H new ATOM 0 HB ILE A 719 31.887 19.101 2.407 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.715 18.869 1.248 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.530 18.652 2.977 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.021 19.922 4.577 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.303 20.983 3.946 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.597 21.475 3.818 1.00 1.00 H new ATOM 0 HD11 ILE A 719 27.720 20.090 2.076 1.00 1.00 H new ATOM 0 HD12 ILE A 719 28.742 21.014 3.203 1.00 1.00 H new ATOM 0 HD13 ILE A 719 28.930 21.234 1.447 1.00 1.00 H new ATOM 555 N THR A 720 33.948 20.893 1.438 1.00 1.00 N ATOM 556 CA THR A 720 35.259 21.464 1.682 1.00 1.00 C ATOM 557 C THR A 720 35.464 22.629 0.731 1.00 1.00 C ATOM 558 O THR A 720 35.917 23.701 1.133 1.00 1.00 O ATOM 559 CB THR A 720 36.350 20.413 1.462 1.00 1.00 C ATOM 560 OG1 THR A 720 36.184 19.357 2.398 1.00 1.00 O ATOM 561 CG2 THR A 720 37.724 21.056 1.656 1.00 1.00 C ATOM 0 H THR A 720 33.953 19.927 1.111 1.00 1.00 H new ATOM 0 HA THR A 720 35.321 21.808 2.714 1.00 1.00 H new ATOM 0 HB THR A 720 36.275 20.017 0.449 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.393 18.830 2.160 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.501 20.308 1.499 1.00 1.00 H new ATOM 0 HG22 THR A 720 37.851 21.867 0.939 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.801 21.452 2.669 1.00 1.00 H new ATOM 569 N ILE A 721 35.108 22.418 -0.534 1.00 1.00 N ATOM 570 CA ILE A 721 35.245 23.488 -1.531 1.00 1.00 C ATOM 571 C ILE A 721 34.332 24.671 -1.211 1.00 1.00 C ATOM 572 O ILE A 721 34.737 25.830 -1.307 1.00 1.00 O ATOM 573 CB ILE A 721 34.949 22.971 -2.941 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.078 22.035 -3.394 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.831 24.152 -3.908 1.00 1.00 C ATOM 576 CD1 ILE A 721 37.194 22.838 -4.075 1.00 1.00 C ATOM 0 H ILE A 721 34.731 21.540 -0.892 1.00 1.00 H new ATOM 0 HA ILE A 721 36.279 23.830 -1.492 1.00 1.00 H new ATOM 0 HB ILE A 721 34.009 22.420 -2.935 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.480 21.497 -2.536 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.685 21.288 -4.084 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.620 23.781 -4.911 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.021 24.807 -3.586 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.767 24.710 -3.917 1.00 1.00 H new ATOM 0 HD11 ILE A 721 37.988 22.162 -4.391 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.791 23.356 -4.945 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.597 23.568 -3.373 1.00 1.00 H new ATOM 588 N HIS A 722 33.095 24.361 -0.836 1.00 1.00 N ATOM 589 CA HIS A 722 32.121 25.399 -0.510 1.00 1.00 C ATOM 590 C HIS A 722 32.613 26.249 0.659 1.00 1.00 C ATOM 591 O HIS A 722 32.439 27.468 0.665 1.00 1.00 O ATOM 592 CB HIS A 722 30.778 24.763 -0.148 1.00 1.00 C ATOM 593 CG HIS A 722 29.918 24.681 -1.379 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.014 23.629 -2.277 1.00 1.00 N ATOM 595 CD2 HIS A 722 28.941 25.508 -1.873 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.119 23.850 -3.258 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.438 24.982 -3.060 1.00 1.00 N ATOM 0 H HIS A 722 32.744 23.407 -0.750 1.00 1.00 H new ATOM 0 HA HIS A 722 31.996 26.038 -1.384 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.934 23.767 0.267 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.278 25.354 0.620 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.647 22.833 -2.207 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.612 26.427 -1.411 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.970 23.193 -4.102 1.00 1.00 H new