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 -11:sc= -0.33 USER MOD Single : A 701 MET CE :methyl 154:sc= -0.18 (180deg=-1.06) USER MOD Single : A 720 THR OG1 : rot 92:sc= 1.02 USER MOD Single : A 722 HIS : no HE2:sc= 0.718 K(o=0.72,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.620 -15.430 -2.597 1.00 1.00 N ATOM 132 CA LEU A 694 41.968 -14.465 -1.578 1.00 1.00 C ATOM 133 C LEU A 694 42.332 -13.146 -2.232 1.00 1.00 C ATOM 134 O LEU A 694 41.967 -12.080 -1.742 1.00 1.00 O ATOM 135 CB LEU A 694 43.148 -14.976 -0.748 1.00 1.00 C ATOM 136 CG LEU A 694 42.700 -16.166 0.109 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.924 -16.808 0.763 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.724 -15.700 1.198 1.00 1.00 C ATOM 0 HA LEU A 694 41.112 -14.319 -0.919 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.965 -15.276 -1.405 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.529 -14.179 -0.110 1.00 1.00 H new ATOM 0 HG LEU A 694 42.197 -16.893 -0.528 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.609 -17.654 1.373 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.610 -17.154 -0.010 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.427 -16.074 1.393 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.414 -16.555 1.799 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.215 -14.966 1.837 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.849 -15.247 0.732 1.00 1.00 H new ATOM 150 N VAL A 695 43.049 -13.221 -3.348 1.00 1.00 N ATOM 151 CA VAL A 695 43.453 -12.016 -4.064 1.00 1.00 C ATOM 152 C VAL A 695 42.219 -11.295 -4.567 1.00 1.00 C ATOM 153 O VAL A 695 42.084 -10.080 -4.425 1.00 1.00 O ATOM 154 CB VAL A 695 44.358 -12.379 -5.244 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.602 -11.136 -6.102 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.694 -12.906 -4.717 1.00 1.00 C ATOM 0 H VAL A 695 43.360 -14.094 -3.773 1.00 1.00 H new ATOM 0 HA VAL A 695 44.007 -11.366 -3.387 1.00 1.00 H new ATOM 0 HB VAL A 695 43.877 -13.148 -5.849 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.246 -11.395 -6.942 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.650 -10.760 -6.477 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.084 -10.366 -5.499 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.340 -13.165 -5.556 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.175 -12.137 -4.113 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.520 -13.792 -4.106 1.00 1.00 H new ATOM 166 N VAL A 696 41.312 -12.071 -5.134 1.00 1.00 N ATOM 167 CA VAL A 696 40.067 -11.534 -5.642 1.00 1.00 C ATOM 168 C VAL A 696 39.258 -10.967 -4.489 1.00 1.00 C ATOM 169 O VAL A 696 38.662 -9.897 -4.598 1.00 1.00 O ATOM 170 CB VAL A 696 39.269 -12.630 -6.346 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.881 -12.099 -6.706 1.00 1.00 C ATOM 172 CG2 VAL A 696 40.000 -13.052 -7.623 1.00 1.00 C ATOM 0 H VAL A 696 41.417 -13.079 -5.253 1.00 1.00 H new ATOM 0 HA VAL A 696 40.283 -10.743 -6.360 1.00 1.00 H new ATOM 0 HB VAL A 696 39.169 -13.489 -5.683 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.311 -12.881 -7.208 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.360 -11.797 -5.797 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.981 -11.240 -7.369 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.431 -13.834 -8.126 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.100 -12.193 -8.286 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.990 -13.430 -7.368 1.00 1.00 H new ATOM 182 N LEU A 697 39.221 -11.703 -3.385 1.00 1.00 N ATOM 183 CA LEU A 697 38.456 -11.271 -2.221 1.00 1.00 C ATOM 184 C LEU A 697 38.989 -9.953 -1.654 1.00 1.00 C ATOM 185 O LEU A 697 38.214 -9.065 -1.303 1.00 1.00 O ATOM 186 CB LEU A 697 38.508 -12.359 -1.140 1.00 1.00 C ATOM 187 CG LEU A 697 37.725 -11.921 0.107 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.277 -11.598 -0.267 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.735 -13.059 1.130 1.00 1.00 C ATOM 0 H LEU A 697 39.706 -12.593 -3.271 1.00 1.00 H new ATOM 0 HA LEU A 697 37.425 -11.107 -2.536 1.00 1.00 H new ATOM 0 HB2 LEU A 697 38.091 -13.287 -1.530 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.545 -12.563 -0.872 1.00 1.00 H new ATOM 0 HG LEU A 697 38.193 -11.031 0.529 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.731 -11.289 0.624 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.262 -10.791 -1.000 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.805 -12.484 -0.692 1.00 1.00 H new ATOM 0 HD21 LEU A 697 37.181 -12.755 2.018 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.268 -13.943 0.696 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.764 -13.291 1.406 1.00 1.00 H new ATOM 201 N LEU A 698 40.309 -9.824 -1.565 1.00 1.00 N ATOM 202 CA LEU A 698 40.912 -8.603 -1.038 1.00 1.00 C ATOM 203 C LEU A 698 40.591 -7.439 -1.954 1.00 1.00 C ATOM 204 O LEU A 698 40.234 -6.353 -1.502 1.00 1.00 O ATOM 205 CB LEU A 698 42.429 -8.766 -0.913 1.00 1.00 C ATOM 206 CG LEU A 698 42.752 -9.747 0.221 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.243 -10.093 0.185 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.410 -9.120 1.581 1.00 1.00 C ATOM 0 H LEU A 698 40.977 -10.542 -1.848 1.00 1.00 H new ATOM 0 HA LEU A 698 40.501 -8.407 -0.047 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.844 -9.132 -1.852 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.893 -7.800 -0.714 1.00 1.00 H new ATOM 0 HG LEU A 698 42.158 -10.651 0.086 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.474 -10.790 0.990 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.487 -10.552 -0.773 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.831 -9.184 0.312 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.644 -9.827 2.377 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.995 -8.211 1.720 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.348 -8.877 1.613 1.00 1.00 H new ATOM 220 N SER A 699 40.702 -7.688 -3.248 1.00 1.00 N ATOM 221 CA SER A 699 40.404 -6.676 -4.238 1.00 1.00 C ATOM 222 C SER A 699 38.938 -6.287 -4.152 1.00 1.00 C ATOM 223 O SER A 699 38.578 -5.127 -4.347 1.00 1.00 O ATOM 224 CB SER A 699 40.727 -7.218 -5.628 1.00 1.00 C ATOM 225 OG SER A 699 39.956 -8.389 -5.855 1.00 1.00 O ATOM 0 H SER A 699 40.997 -8.585 -3.634 1.00 1.00 H new ATOM 0 HA SER A 699 41.011 -5.790 -4.050 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.505 -6.467 -6.386 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.790 -7.445 -5.706 1.00 1.00 H new ATOM 0 HG SER A 699 39.537 -8.673 -5.016 1.00 1.00 H new ATOM 231 N VAL A 700 38.096 -7.268 -3.839 1.00 1.00 N ATOM 232 CA VAL A 700 36.665 -7.016 -3.709 1.00 1.00 C ATOM 233 C VAL A 700 36.427 -6.100 -2.527 1.00 1.00 C ATOM 234 O VAL A 700 35.667 -5.137 -2.605 1.00 1.00 O ATOM 235 CB VAL A 700 35.905 -8.331 -3.514 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.442 -8.030 -3.185 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.978 -9.153 -4.803 1.00 1.00 C ATOM 0 H VAL A 700 38.376 -8.235 -3.672 1.00 1.00 H new ATOM 0 HA VAL A 700 36.301 -6.541 -4.620 1.00 1.00 H new ATOM 0 HB VAL A 700 36.353 -8.894 -2.695 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.900 -8.966 -3.046 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.389 -7.441 -2.270 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.993 -7.469 -4.004 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.438 -10.090 -4.668 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.528 -8.589 -5.620 1.00 1.00 H new ATOM 0 HG23 VAL A 700 37.020 -9.366 -5.040 1.00 1.00 H new ATOM 247 N MET A 701 37.094 -6.416 -1.427 1.00 1.00 N ATOM 248 CA MET A 701 36.971 -5.628 -0.219 1.00 1.00 C ATOM 249 C MET A 701 37.458 -4.215 -0.482 1.00 1.00 C ATOM 250 O MET A 701 36.873 -3.249 -0.002 1.00 1.00 O ATOM 251 CB MET A 701 37.791 -6.259 0.909 1.00 1.00 C ATOM 252 CG MET A 701 37.596 -5.457 2.198 1.00 1.00 C ATOM 253 SD MET A 701 38.499 -6.255 3.550 1.00 1.00 S ATOM 254 CE MET A 701 40.175 -5.948 2.936 1.00 1.00 C ATOM 0 H MET A 701 37.725 -7.214 -1.350 1.00 1.00 H new ATOM 0 HA MET A 701 35.924 -5.600 0.082 1.00 1.00 H new ATOM 0 HB2 MET A 701 37.482 -7.293 1.062 1.00 1.00 H new ATOM 0 HB3 MET A 701 38.846 -6.279 0.637 1.00 1.00 H new ATOM 0 HG2 MET A 701 37.953 -4.436 2.061 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.536 -5.394 2.442 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.871 -5.927 3.774 1.00 1.00 H new ATOM 0 HE2 MET A 701 40.461 -6.742 2.246 1.00 1.00 H new ATOM 0 HE3 MET A 701 40.203 -4.990 2.417 1.00 1.00 H new ATOM 264 N GLY A 702 38.534 -4.101 -1.252 1.00 1.00 N ATOM 265 CA GLY A 702 39.091 -2.791 -1.571 1.00 1.00 C ATOM 266 C GLY A 702 38.086 -1.954 -2.355 1.00 1.00 C ATOM 267 O GLY A 702 37.948 -0.751 -2.125 1.00 1.00 O ATOM 0 H GLY A 702 39.034 -4.890 -1.663 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.364 -2.273 -0.652 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.005 -2.911 -2.153 1.00 1.00 H new ATOM 271 N ALA A 703 37.392 -2.596 -3.287 1.00 1.00 N ATOM 272 CA ALA A 703 36.406 -1.903 -4.107 1.00 1.00 C ATOM 273 C ALA A 703 35.259 -1.370 -3.251 1.00 1.00 C ATOM 274 O ALA A 703 34.736 -0.288 -3.512 1.00 1.00 O ATOM 275 CB ALA A 703 35.850 -2.856 -5.166 1.00 1.00 C ATOM 0 H ALA A 703 37.493 -3.590 -3.493 1.00 1.00 H new ATOM 0 HA ALA A 703 36.899 -1.060 -4.591 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.114 -2.333 -5.776 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.663 -3.208 -5.801 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.377 -3.707 -4.677 1.00 1.00 H new ATOM 281 N ILE A 704 34.864 -2.135 -2.238 1.00 1.00 N ATOM 282 CA ILE A 704 33.762 -1.712 -1.377 1.00 1.00 C ATOM 283 C ILE A 704 34.115 -0.422 -0.640 1.00 1.00 C ATOM 284 O ILE A 704 33.291 0.489 -0.552 1.00 1.00 O ATOM 285 CB ILE A 704 33.442 -2.810 -0.356 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.862 -4.049 -1.067 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.450 -2.284 0.687 1.00 1.00 C ATOM 288 CD1 ILE A 704 31.555 -3.716 -1.808 1.00 1.00 C ATOM 0 H ILE A 704 35.280 -3.034 -1.995 1.00 1.00 H new ATOM 0 HA ILE A 704 32.890 -1.531 -2.005 1.00 1.00 H new ATOM 0 HB ILE A 704 34.364 -3.099 0.149 1.00 1.00 H new ATOM 0 HG12 ILE A 704 33.593 -4.439 -1.775 1.00 1.00 H new ATOM 0 HG13 ILE A 704 32.676 -4.835 -0.335 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.229 -3.071 1.408 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.885 -1.429 1.205 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.529 -1.977 0.191 1.00 1.00 H new ATOM 0 HD11 ILE A 704 31.175 -4.613 -2.297 1.00 1.00 H new ATOM 0 HD12 ILE A 704 30.816 -3.351 -1.095 1.00 1.00 H new ATOM 0 HD13 ILE A 704 31.747 -2.948 -2.557 1.00 1.00 H new ATOM 300 N LEU A 705 35.331 -0.340 -0.106 1.00 1.00 N ATOM 301 CA LEU A 705 35.743 0.860 0.618 1.00 1.00 C ATOM 302 C LEU A 705 35.752 2.076 -0.303 1.00 1.00 C ATOM 303 O LEU A 705 35.314 3.157 0.090 1.00 1.00 O ATOM 304 CB LEU A 705 37.136 0.673 1.238 1.00 1.00 C ATOM 305 CG LEU A 705 37.049 -0.044 2.601 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.572 0.934 3.681 1.00 1.00 C ATOM 307 CD2 LEU A 705 36.082 -1.232 2.537 1.00 1.00 C ATOM 0 H LEU A 705 36.037 -1.075 -0.159 1.00 1.00 H new ATOM 0 HA LEU A 705 35.020 1.028 1.416 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.764 0.095 0.560 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.614 1.644 1.365 1.00 1.00 H new ATOM 0 HG LEU A 705 38.044 -0.413 2.849 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.514 0.418 4.639 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.275 1.763 3.757 1.00 1.00 H new ATOM 0 HD13 LEU A 705 35.587 1.317 3.415 1.00 1.00 H new ATOM 0 HD21 LEU A 705 36.040 -1.720 3.511 1.00 1.00 H new ATOM 0 HD22 LEU A 705 35.088 -0.878 2.265 1.00 1.00 H new ATOM 0 HD23 LEU A 705 36.430 -1.945 1.789 1.00 1.00 H new ATOM 319 N LEU A 706 36.247 1.904 -1.523 1.00 1.00 N ATOM 320 CA LEU A 706 36.298 3.012 -2.474 1.00 1.00 C ATOM 321 C LEU A 706 34.890 3.509 -2.793 1.00 1.00 C ATOM 322 O LEU A 706 34.648 4.712 -2.864 1.00 1.00 O ATOM 323 CB LEU A 706 36.998 2.556 -3.762 1.00 1.00 C ATOM 324 CG LEU A 706 37.044 3.701 -4.785 1.00 1.00 C ATOM 325 CD1 LEU A 706 37.760 4.912 -4.183 1.00 1.00 C ATOM 326 CD2 LEU A 706 37.805 3.234 -6.028 1.00 1.00 C ATOM 0 H LEU A 706 36.615 1.020 -1.876 1.00 1.00 H new ATOM 0 HA LEU A 706 36.861 3.832 -2.028 1.00 1.00 H new ATOM 0 HB2 LEU A 706 38.011 2.223 -3.534 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.470 1.702 -4.187 1.00 1.00 H new ATOM 0 HG LEU A 706 36.026 3.983 -5.054 1.00 1.00 H new ATOM 0 HD11 LEU A 706 37.788 5.719 -4.915 1.00 1.00 H new ATOM 0 HD12 LEU A 706 37.225 5.247 -3.294 1.00 1.00 H new ATOM 0 HD13 LEU A 706 38.778 4.634 -3.910 1.00 1.00 H new ATOM 0 HD21 LEU A 706 37.841 4.043 -6.758 1.00 1.00 H new ATOM 0 HD22 LEU A 706 38.820 2.952 -5.749 1.00 1.00 H new ATOM 0 HD23 LEU A 706 37.297 2.374 -6.464 1.00 1.00 H new ATOM 338 N ILE A 707 33.968 2.575 -2.985 1.00 1.00 N ATOM 339 CA ILE A 707 32.587 2.929 -3.299 1.00 1.00 C ATOM 340 C ILE A 707 31.940 3.699 -2.151 1.00 1.00 C ATOM 341 O ILE A 707 31.238 4.680 -2.374 1.00 1.00 O ATOM 342 CB ILE A 707 31.775 1.666 -3.593 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.259 1.044 -4.906 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.295 2.029 -3.719 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.663 -0.357 -5.059 1.00 1.00 C ATOM 0 H ILE A 707 34.148 1.572 -2.930 1.00 1.00 H new ATOM 0 HA ILE A 707 32.597 3.570 -4.181 1.00 1.00 H new ATOM 0 HB ILE A 707 31.907 0.952 -2.780 1.00 1.00 H new ATOM 0 HG12 ILE A 707 31.963 1.670 -5.748 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.348 0.990 -4.916 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.716 1.129 -3.928 1.00 1.00 H new ATOM 0 HG22 ILE A 707 29.949 2.474 -2.786 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.163 2.743 -4.532 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.008 -0.799 -5.994 1.00 1.00 H new ATOM 0 HD12 ILE A 707 31.981 -0.981 -4.224 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.575 -0.291 -5.069 1.00 1.00 H new ATOM 357 N GLY A 708 32.170 3.242 -0.927 1.00 1.00 N ATOM 358 CA GLY A 708 31.599 3.897 0.248 1.00 1.00 C ATOM 359 C GLY A 708 32.230 5.266 0.461 1.00 1.00 C ATOM 360 O GLY A 708 31.538 6.244 0.733 1.00 1.00 O ATOM 0 H GLY A 708 32.744 2.425 -0.720 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.521 4.003 0.124 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.758 3.276 1.130 1.00 1.00 H new ATOM 364 N LEU A 709 33.548 5.321 0.323 1.00 1.00 N ATOM 365 CA LEU A 709 34.307 6.553 0.474 1.00 1.00 C ATOM 366 C LEU A 709 33.988 7.533 -0.643 1.00 1.00 C ATOM 367 O LEU A 709 33.974 8.746 -0.435 1.00 1.00 O ATOM 368 CB LEU A 709 35.807 6.248 0.479 1.00 1.00 C ATOM 369 CG LEU A 709 36.177 5.496 1.765 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.618 4.992 1.664 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.046 6.420 2.983 1.00 1.00 C ATOM 0 H LEU A 709 34.123 4.508 0.102 1.00 1.00 H new ATOM 0 HA LEU A 709 34.025 7.009 1.423 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.069 5.648 -0.393 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.377 7.175 0.411 1.00 1.00 H new ATOM 0 HG LEU A 709 35.497 4.653 1.887 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.881 4.458 2.577 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.709 4.320 0.811 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.291 5.839 1.532 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.312 5.871 3.886 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.715 7.273 2.866 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.018 6.773 3.063 1.00 1.00 H new ATOM 383 N ALA A 710 33.784 6.997 -1.844 1.00 1.00 N ATOM 384 CA ALA A 710 33.523 7.833 -3.015 1.00 1.00 C ATOM 385 C ALA A 710 32.601 9.012 -2.697 1.00 1.00 C ATOM 386 O ALA A 710 33.004 10.166 -2.843 1.00 1.00 O ATOM 387 CB ALA A 710 32.918 6.991 -4.140 1.00 1.00 C ATOM 0 H ALA A 710 33.794 5.995 -2.032 1.00 1.00 H new ATOM 0 HA ALA A 710 34.481 8.244 -3.334 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.728 7.624 -5.007 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.613 6.198 -4.415 1.00 1.00 H new ATOM 0 HB3 ALA A 710 31.981 6.550 -3.801 1.00 1.00 H new ATOM 393 N PRO A 711 31.382 8.767 -2.283 1.00 1.00 N ATOM 394 CA PRO A 711 30.427 9.867 -1.968 1.00 1.00 C ATOM 395 C PRO A 711 30.902 10.762 -0.824 1.00 1.00 C ATOM 396 O PRO A 711 30.677 11.971 -0.848 1.00 1.00 O ATOM 397 CB PRO A 711 29.128 9.143 -1.599 1.00 1.00 C ATOM 398 CG PRO A 711 29.530 7.749 -1.251 1.00 1.00 C ATOM 399 CD PRO A 711 30.783 7.445 -2.068 1.00 1.00 C ATOM 0 HA PRO A 711 30.314 10.546 -2.813 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.633 9.630 -0.758 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.424 9.152 -2.431 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.731 7.658 -0.184 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.732 7.045 -1.487 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.460 6.780 -1.532 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.538 6.957 -3.012 1.00 1.00 H new ATOM 407 N LEU A 712 31.602 10.182 0.149 1.00 1.00 N ATOM 408 CA LEU A 712 32.135 10.976 1.243 1.00 1.00 C ATOM 409 C LEU A 712 33.183 11.927 0.704 1.00 1.00 C ATOM 410 O LEU A 712 33.212 13.102 1.059 1.00 1.00 O ATOM 411 CB LEU A 712 32.747 10.081 2.323 1.00 1.00 C ATOM 412 CG LEU A 712 31.646 9.578 3.260 1.00 1.00 C ATOM 413 CD1 LEU A 712 30.612 8.784 2.464 1.00 1.00 C ATOM 414 CD2 LEU A 712 32.264 8.676 4.331 1.00 1.00 C ATOM 0 H LEU A 712 31.808 9.184 0.199 1.00 1.00 H new ATOM 0 HA LEU A 712 31.320 11.541 1.696 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.260 9.237 1.862 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.494 10.637 2.889 1.00 1.00 H new ATOM 0 HG LEU A 712 31.159 10.430 3.733 1.00 1.00 H new ATOM 0 HD11 LEU A 712 29.831 8.428 3.136 1.00 1.00 H new ATOM 0 HD12 LEU A 712 30.170 9.424 1.701 1.00 1.00 H new ATOM 0 HD13 LEU A 712 31.096 7.932 1.987 1.00 1.00 H new ATOM 0 HD21 LEU A 712 31.482 8.317 5.000 1.00 1.00 H new ATOM 0 HD22 LEU A 712 32.752 7.826 3.854 1.00 1.00 H new ATOM 0 HD23 LEU A 712 32.999 9.242 4.904 1.00 1.00 H new ATOM 426 N LEU A 713 34.032 11.412 -0.183 1.00 1.00 N ATOM 427 CA LEU A 713 35.066 12.234 -0.785 1.00 1.00 C ATOM 428 C LEU A 713 34.432 13.326 -1.628 1.00 1.00 C ATOM 429 O LEU A 713 34.841 14.486 -1.571 1.00 1.00 O ATOM 430 CB LEU A 713 35.980 11.374 -1.661 1.00 1.00 C ATOM 431 CG LEU A 713 36.810 10.437 -0.776 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.557 9.434 -1.657 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.824 11.242 0.050 1.00 1.00 C ATOM 0 H LEU A 713 34.021 10.441 -0.495 1.00 1.00 H new ATOM 0 HA LEU A 713 35.659 12.689 0.008 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.384 10.793 -2.365 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.639 12.011 -2.251 1.00 1.00 H new ATOM 0 HG LEU A 713 36.141 9.908 -0.098 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.148 8.767 -1.029 1.00 1.00 H new ATOM 0 HD12 LEU A 713 36.839 8.849 -2.232 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.218 9.970 -2.339 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.406 10.563 0.673 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.492 11.782 -0.620 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.294 11.953 0.684 1.00 1.00 H new ATOM 445 N ILE A 714 33.415 12.948 -2.403 1.00 1.00 N ATOM 446 CA ILE A 714 32.720 13.909 -3.243 1.00 1.00 C ATOM 447 C ILE A 714 32.014 14.938 -2.376 1.00 1.00 C ATOM 448 O ILE A 714 32.098 16.137 -2.632 1.00 1.00 O ATOM 449 CB ILE A 714 31.698 13.189 -4.126 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.432 12.318 -5.149 1.00 1.00 C ATOM 451 CG2 ILE A 714 30.841 14.223 -4.859 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.431 11.393 -5.844 1.00 1.00 C ATOM 0 H ILE A 714 33.061 11.993 -2.463 1.00 1.00 H new ATOM 0 HA ILE A 714 33.447 14.414 -3.879 1.00 1.00 H new ATOM 0 HB ILE A 714 31.059 12.561 -3.505 1.00 1.00 H new ATOM 0 HG12 ILE A 714 32.933 12.947 -5.885 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.204 11.729 -4.654 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.113 13.712 -5.488 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.319 14.845 -4.131 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.480 14.851 -5.480 1.00 1.00 H new ATOM 0 HD11 ILE A 714 31.954 10.773 -6.572 1.00 1.00 H new ATOM 0 HD12 ILE A 714 30.950 10.755 -5.103 1.00 1.00 H new ATOM 0 HD13 ILE A 714 30.675 11.991 -6.353 1.00 1.00 H new ATOM 464 N TRP A 715 31.338 14.467 -1.329 1.00 1.00 N ATOM 465 CA TRP A 715 30.650 15.370 -0.422 1.00 1.00 C ATOM 466 C TRP A 715 31.673 16.221 0.308 1.00 1.00 C ATOM 467 O TRP A 715 31.519 17.432 0.422 1.00 1.00 O ATOM 468 CB TRP A 715 29.821 14.574 0.589 1.00 1.00 C ATOM 469 CG TRP A 715 29.096 15.521 1.491 1.00 1.00 C ATOM 470 CD1 TRP A 715 29.404 15.747 2.788 1.00 1.00 C ATOM 471 CD2 TRP A 715 27.950 16.370 1.188 1.00 1.00 C ATOM 472 NE1 TRP A 715 28.523 16.682 3.301 1.00 1.00 N ATOM 473 CE2 TRP A 715 27.607 17.096 2.353 1.00 1.00 C ATOM 474 CE3 TRP A 715 27.183 16.579 0.027 1.00 1.00 C ATOM 475 CZ2 TRP A 715 26.542 17.997 2.367 1.00 1.00 C ATOM 476 CZ3 TRP A 715 26.110 17.486 0.036 1.00 1.00 C ATOM 477 CH2 TRP A 715 25.791 18.193 1.204 1.00 1.00 C ATOM 0 H TRP A 715 31.255 13.478 -1.094 1.00 1.00 H new ATOM 0 HA TRP A 715 29.980 16.012 -0.994 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.109 13.933 0.068 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.469 13.921 1.174 1.00 1.00 H new ATOM 0 HD1 TRP A 715 30.207 15.275 3.334 1.00 1.00 H new ATOM 0 HE1 TRP A 715 28.547 17.024 4.262 1.00 1.00 H new ATOM 0 HE3 TRP A 715 27.421 16.038 -0.877 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 26.299 18.539 3.269 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 25.528 17.639 -0.861 1.00 1.00 H new ATOM 0 HH2 TRP A 715 24.965 18.889 1.205 1.00 1.00 H new ATOM 488 N ALA A 716 32.720 15.558 0.796 1.00 1.00 N ATOM 489 CA ALA A 716 33.785 16.234 1.523 1.00 1.00 C ATOM 490 C ALA A 716 34.362 17.357 0.670 1.00 1.00 C ATOM 491 O ALA A 716 34.537 18.481 1.134 1.00 1.00 O ATOM 492 CB ALA A 716 34.892 15.235 1.859 1.00 1.00 C ATOM 0 H ALA A 716 32.851 14.551 0.699 1.00 1.00 H new ATOM 0 HA ALA A 716 33.378 16.652 2.444 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.688 15.743 2.403 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.484 14.434 2.476 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.294 14.814 0.938 1.00 1.00 H new ATOM 498 N LEU A 717 34.654 17.040 -0.581 1.00 1.00 N ATOM 499 CA LEU A 717 35.206 18.019 -1.500 1.00 1.00 C ATOM 500 C LEU A 717 34.224 19.162 -1.759 1.00 1.00 C ATOM 501 O LEU A 717 34.611 20.325 -1.772 1.00 1.00 O ATOM 502 CB LEU A 717 35.551 17.339 -2.830 1.00 1.00 C ATOM 503 CG LEU A 717 36.868 16.557 -2.702 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.070 15.698 -3.952 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.055 17.519 -2.557 1.00 1.00 C ATOM 0 H LEU A 717 34.518 16.112 -0.982 1.00 1.00 H new ATOM 0 HA LEU A 717 36.104 18.436 -1.045 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.746 16.664 -3.121 1.00 1.00 H new ATOM 0 HB3 LEU A 717 35.640 18.088 -3.617 1.00 1.00 H new ATOM 0 HG LEU A 717 36.815 15.925 -1.815 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.003 15.142 -3.864 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.239 14.999 -4.051 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.111 16.340 -4.832 1.00 1.00 H new ATOM 0 HD21 LEU A 717 38.978 16.947 -2.468 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.111 18.163 -3.435 1.00 1.00 H new ATOM 0 HD23 LEU A 717 37.920 18.132 -1.666 1.00 1.00 H new ATOM 517 N LEU A 718 32.946 18.836 -1.960 1.00 1.00 N ATOM 518 CA LEU A 718 31.954 19.877 -2.210 1.00 1.00 C ATOM 519 C LEU A 718 31.794 20.791 -0.998 1.00 1.00 C ATOM 520 O LEU A 718 31.767 22.006 -1.139 1.00 1.00 O ATOM 521 CB LEU A 718 30.604 19.245 -2.563 1.00 1.00 C ATOM 522 CG LEU A 718 30.686 18.591 -3.945 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.433 17.743 -4.182 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.792 19.661 -5.040 1.00 1.00 C ATOM 0 H LEU A 718 32.582 17.883 -1.955 1.00 1.00 H new ATOM 0 HA LEU A 718 32.304 20.479 -3.049 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.333 18.501 -1.814 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.823 20.005 -2.555 1.00 1.00 H new ATOM 0 HG LEU A 718 31.574 17.960 -3.983 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.490 17.277 -5.166 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.367 16.969 -3.417 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.549 18.379 -4.132 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.849 19.179 -6.016 1.00 1.00 H new ATOM 0 HD22 LEU A 718 29.914 20.306 -5.005 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.688 20.260 -4.878 1.00 1.00 H new ATOM 536 N ILE A 719 31.708 20.212 0.195 1.00 1.00 N ATOM 537 CA ILE A 719 31.572 21.018 1.402 1.00 1.00 C ATOM 538 C ILE A 719 32.892 21.687 1.710 1.00 1.00 C ATOM 539 O ILE A 719 32.932 22.863 2.061 1.00 1.00 O ATOM 540 CB ILE A 719 31.092 20.186 2.598 1.00 1.00 C ATOM 541 CG1 ILE A 719 32.175 19.195 3.012 1.00 1.00 C ATOM 542 CG2 ILE A 719 29.824 19.412 2.207 1.00 1.00 C ATOM 543 CD1 ILE A 719 31.647 18.277 4.115 1.00 1.00 C ATOM 0 H ILE A 719 31.730 19.204 0.351 1.00 1.00 H new ATOM 0 HA ILE A 719 30.811 21.778 1.221 1.00 1.00 H new ATOM 0 HB ILE A 719 30.876 20.854 3.432 1.00 1.00 H new ATOM 0 HG12 ILE A 719 32.486 18.602 2.152 1.00 1.00 H new ATOM 0 HG13 ILE A 719 33.056 19.732 3.364 1.00 1.00 H new ATOM 0 HG21 ILE A 719 29.482 18.821 3.056 1.00 1.00 H new ATOM 0 HG22 ILE A 719 29.043 20.115 1.917 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.045 18.750 1.370 1.00 1.00 H new ATOM 0 HD11 ILE A 719 32.426 17.572 4.406 1.00 1.00 H new ATOM 0 HD12 ILE A 719 31.358 18.875 4.979 1.00 1.00 H new ATOM 0 HD13 ILE A 719 30.780 17.728 3.748 1.00 1.00 H new ATOM 555 N THR A 720 33.981 20.933 1.554 1.00 1.00 N ATOM 556 CA THR A 720 35.316 21.481 1.792 1.00 1.00 C ATOM 557 C THR A 720 35.581 22.595 0.762 1.00 1.00 C ATOM 558 O THR A 720 36.095 23.705 1.083 1.00 1.00 O ATOM 559 CB THR A 720 36.372 20.395 1.657 1.00 1.00 C ATOM 560 OG1 THR A 720 36.150 19.387 2.632 1.00 1.00 O ATOM 561 CG2 THR A 720 37.767 20.990 1.876 1.00 1.00 C ATOM 0 H THR A 720 33.966 19.954 1.268 1.00 1.00 H new ATOM 0 HA THR A 720 35.367 21.883 2.804 1.00 1.00 H new ATOM 0 HB THR A 720 36.307 19.967 0.656 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.586 18.682 2.251 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.517 20.205 1.777 1.00 1.00 H new ATOM 0 HG22 THR A 720 37.953 21.765 1.132 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.825 21.424 2.874 1.00 1.00 H new ATOM 569 N ILE A 721 35.210 22.311 -0.484 1.00 1.00 N ATOM 570 CA ILE A 721 35.402 23.363 -1.524 1.00 1.00 C ATOM 571 C ILE A 721 34.506 24.582 -1.270 1.00 1.00 C ATOM 572 O ILE A 721 34.944 25.739 -1.354 1.00 1.00 O ATOM 573 CB ILE A 721 35.190 22.849 -2.958 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.349 21.927 -3.344 1.00 1.00 C ATOM 575 CG2 ILE A 721 35.133 24.039 -3.922 1.00 1.00 C ATOM 576 CD1 ILE A 721 36.024 21.151 -4.623 1.00 1.00 C ATOM 0 H ILE A 721 34.802 21.432 -0.801 1.00 1.00 H new ATOM 0 HA ILE A 721 36.446 23.664 -1.439 1.00 1.00 H new ATOM 0 HB ILE A 721 34.253 22.294 -3.014 1.00 1.00 H new ATOM 0 HG12 ILE A 721 37.255 22.516 -3.491 1.00 1.00 H new ATOM 0 HG13 ILE A 721 36.551 21.229 -2.531 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.983 23.677 -4.939 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.307 24.693 -3.644 1.00 1.00 H new ATOM 0 HG23 ILE A 721 36.069 24.595 -3.870 1.00 1.00 H new ATOM 0 HD11 ILE A 721 36.862 20.502 -4.878 1.00 1.00 H new ATOM 0 HD12 ILE A 721 35.132 20.545 -4.464 1.00 1.00 H new ATOM 0 HD13 ILE A 721 35.847 21.852 -5.439 1.00 1.00 H new ATOM 588 N HIS A 722 33.249 24.312 -0.941 1.00 1.00 N ATOM 589 CA HIS A 722 32.300 25.394 -0.673 1.00 1.00 C ATOM 590 C HIS A 722 32.801 26.257 0.487 1.00 1.00 C ATOM 591 O HIS A 722 32.697 27.485 0.449 1.00 1.00 O ATOM 592 CB HIS A 722 30.931 24.818 -0.315 1.00 1.00 C ATOM 593 CG HIS A 722 30.109 24.677 -1.565 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.207 23.569 -2.391 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.176 25.497 -2.144 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.353 23.751 -3.416 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.698 24.910 -3.316 1.00 1.00 N ATOM 0 H HIS A 722 32.864 23.371 -0.853 1.00 1.00 H new ATOM 0 HA HIS A 722 32.212 26.006 -1.570 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.047 23.848 0.169 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.424 25.470 0.396 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.815 22.763 -2.249 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.859 26.452 -1.753 1.00 1.00 H new ATOM 0 HE1 HIS A 722 29.215 23.045 -4.221 1.00 1.00 H new