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 -13:sc= -0.425 USER MOD Single : A 701 MET CE :methyl -121:sc= -0.31 (180deg=-2.45) USER MOD Single : A 720 THR OG1 : rot -72:sc= -0.755! USER MOD Single : A 722 HIS : no HE2:sc= 0.872 K(o=0.87,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.468 -15.536 -2.761 1.00 1.00 N ATOM 132 CA LEU A 694 41.770 -14.627 -1.669 1.00 1.00 C ATOM 133 C LEU A 694 42.194 -13.290 -2.250 1.00 1.00 C ATOM 134 O LEU A 694 41.867 -12.225 -1.725 1.00 1.00 O ATOM 135 CB LEU A 694 42.899 -15.175 -0.778 1.00 1.00 C ATOM 136 CG LEU A 694 42.430 -16.432 -0.031 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.599 -17.031 0.752 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.297 -16.081 0.938 1.00 1.00 C ATOM 0 HA LEU A 694 40.878 -14.515 -1.053 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.770 -15.411 -1.389 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.208 -14.413 -0.062 1.00 1.00 H new ATOM 0 HG LEU A 694 42.065 -17.157 -0.758 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.263 -17.923 1.281 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.400 -17.298 0.063 1.00 1.00 H new ATOM 0 HD13 LEU A 694 43.968 -16.300 1.471 1.00 1.00 H new ATOM 0 HD21 LEU A 694 40.974 -16.981 1.461 1.00 1.00 H new ATOM 0 HD22 LEU A 694 41.652 -15.348 1.662 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.458 -15.664 0.381 1.00 1.00 H new ATOM 150 N VAL A 695 42.928 -13.345 -3.348 1.00 1.00 N ATOM 151 CA VAL A 695 43.388 -12.114 -3.993 1.00 1.00 C ATOM 152 C VAL A 695 42.192 -11.344 -4.505 1.00 1.00 C ATOM 153 O VAL A 695 42.079 -10.129 -4.323 1.00 1.00 O ATOM 154 CB VAL A 695 44.343 -12.417 -5.152 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.632 -11.131 -5.931 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.655 -12.991 -4.600 1.00 1.00 C ATOM 0 H VAL A 695 43.217 -14.208 -3.809 1.00 1.00 H new ATOM 0 HA VAL A 695 43.930 -11.519 -3.257 1.00 1.00 H new ATOM 0 HB VAL A 695 43.882 -13.146 -5.819 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.312 -11.350 -6.755 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.700 -10.728 -6.327 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.091 -10.399 -5.267 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.334 -13.206 -5.425 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.117 -12.265 -3.931 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.448 -13.910 -4.052 1.00 1.00 H new ATOM 166 N VAL A 696 41.290 -12.077 -5.125 1.00 1.00 N ATOM 167 CA VAL A 696 40.078 -11.498 -5.645 1.00 1.00 C ATOM 168 C VAL A 696 39.252 -10.942 -4.496 1.00 1.00 C ATOM 169 O VAL A 696 38.673 -9.863 -4.600 1.00 1.00 O ATOM 170 CB VAL A 696 39.273 -12.559 -6.396 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.909 -11.983 -6.787 1.00 1.00 C ATOM 172 CG2 VAL A 696 40.039 -12.982 -7.654 1.00 1.00 C ATOM 0 H VAL A 696 41.379 -13.081 -5.279 1.00 1.00 H new ATOM 0 HA VAL A 696 40.330 -10.693 -6.335 1.00 1.00 H new ATOM 0 HB VAL A 696 39.124 -13.428 -5.755 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.335 -12.739 -7.322 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.368 -11.686 -5.888 1.00 1.00 H new ATOM 0 HG13 VAL A 696 38.052 -11.114 -7.429 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.467 -13.739 -8.191 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.188 -12.115 -8.298 1.00 1.00 H new ATOM 0 HG23 VAL A 696 41.007 -13.394 -7.369 1.00 1.00 H new ATOM 182 N LEU A 697 39.171 -11.701 -3.406 1.00 1.00 N ATOM 183 CA LEU A 697 38.370 -11.278 -2.258 1.00 1.00 C ATOM 184 C LEU A 697 38.885 -9.970 -1.644 1.00 1.00 C ATOM 185 O LEU A 697 38.097 -9.077 -1.337 1.00 1.00 O ATOM 186 CB LEU A 697 38.380 -12.386 -1.194 1.00 1.00 C ATOM 187 CG LEU A 697 37.556 -11.968 0.038 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.120 -11.630 -0.372 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.528 -13.124 1.041 1.00 1.00 C ATOM 0 H LEU A 697 39.642 -12.599 -3.292 1.00 1.00 H new ATOM 0 HA LEU A 697 37.354 -11.098 -2.609 1.00 1.00 H new ATOM 0 HB2 LEU A 697 37.972 -13.305 -1.615 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.406 -12.600 -0.895 1.00 1.00 H new ATOM 0 HG LEU A 697 38.016 -11.088 0.488 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.550 -11.336 0.509 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.130 -10.808 -1.088 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.657 -12.504 -0.829 1.00 1.00 H new ATOM 0 HD21 LEU A 697 36.946 -12.833 1.915 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.072 -13.998 0.576 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.546 -13.365 1.347 1.00 1.00 H new ATOM 201 N LEU A 698 40.200 -9.845 -1.475 1.00 1.00 N ATOM 202 CA LEU A 698 40.768 -8.619 -0.910 1.00 1.00 C ATOM 203 C LEU A 698 40.504 -7.458 -1.845 1.00 1.00 C ATOM 204 O LEU A 698 40.126 -6.366 -1.415 1.00 1.00 O ATOM 205 CB LEU A 698 42.279 -8.766 -0.661 1.00 1.00 C ATOM 206 CG LEU A 698 42.572 -9.347 0.742 1.00 1.00 C ATOM 207 CD1 LEU A 698 42.130 -8.353 1.825 1.00 1.00 C ATOM 208 CD2 LEU A 698 41.861 -10.696 0.947 1.00 1.00 C ATOM 0 H LEU A 698 40.883 -10.563 -1.716 1.00 1.00 H new ATOM 0 HA LEU A 698 40.289 -8.430 0.050 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.712 -9.415 -1.422 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.761 -7.793 -0.760 1.00 1.00 H new ATOM 0 HG LEU A 698 43.646 -9.514 0.820 1.00 1.00 H new ATOM 0 HD11 LEU A 698 42.340 -8.771 2.810 1.00 1.00 H new ATOM 0 HD12 LEU A 698 42.675 -7.417 1.704 1.00 1.00 H new ATOM 0 HD13 LEU A 698 41.060 -8.165 1.731 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.087 -11.079 1.942 1.00 1.00 H new ATOM 0 HD22 LEU A 698 40.784 -10.559 0.846 1.00 1.00 H new ATOM 0 HD23 LEU A 698 42.208 -11.408 0.198 1.00 1.00 H new ATOM 220 N SER A 699 40.684 -7.711 -3.133 1.00 1.00 N ATOM 221 CA SER A 699 40.444 -6.696 -4.141 1.00 1.00 C ATOM 222 C SER A 699 38.981 -6.284 -4.118 1.00 1.00 C ATOM 223 O SER A 699 38.648 -5.117 -4.326 1.00 1.00 O ATOM 224 CB SER A 699 40.819 -7.239 -5.521 1.00 1.00 C ATOM 225 OG SER A 699 40.047 -8.400 -5.793 1.00 1.00 O ATOM 0 H SER A 699 40.995 -8.610 -3.502 1.00 1.00 H new ATOM 0 HA SER A 699 41.059 -5.822 -3.927 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.639 -6.482 -6.284 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.882 -7.479 -5.554 1.00 1.00 H new ATOM 0 HG SER A 699 39.612 -8.704 -4.969 1.00 1.00 H new ATOM 231 N VAL A 700 38.109 -7.252 -3.846 1.00 1.00 N ATOM 232 CA VAL A 700 36.678 -6.978 -3.774 1.00 1.00 C ATOM 233 C VAL A 700 36.397 -6.077 -2.580 1.00 1.00 C ATOM 234 O VAL A 700 35.663 -5.090 -2.676 1.00 1.00 O ATOM 235 CB VAL A 700 35.894 -8.291 -3.647 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.422 -8.000 -3.360 1.00 1.00 C ATOM 237 CG2 VAL A 700 36.000 -9.088 -4.954 1.00 1.00 C ATOM 0 H VAL A 700 38.366 -8.224 -3.673 1.00 1.00 H new ATOM 0 HA VAL A 700 36.360 -6.474 -4.687 1.00 1.00 H new ATOM 0 HB VAL A 700 36.316 -8.870 -2.826 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.876 -8.939 -3.272 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.337 -7.442 -2.428 1.00 1.00 H new ATOM 0 HG13 VAL A 700 34.002 -7.411 -4.175 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.442 -10.019 -4.859 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.587 -8.500 -5.773 1.00 1.00 H new ATOM 0 HG23 VAL A 700 37.047 -9.312 -5.160 1.00 1.00 H new ATOM 247 N MET A 701 36.996 -6.426 -1.450 1.00 1.00 N ATOM 248 CA MET A 701 36.811 -5.653 -0.235 1.00 1.00 C ATOM 249 C MET A 701 37.357 -4.249 -0.449 1.00 1.00 C ATOM 250 O MET A 701 36.777 -3.269 0.014 1.00 1.00 O ATOM 251 CB MET A 701 37.535 -6.312 0.950 1.00 1.00 C ATOM 252 CG MET A 701 36.766 -7.564 1.395 1.00 1.00 C ATOM 253 SD MET A 701 37.646 -8.378 2.753 1.00 1.00 S ATOM 254 CE MET A 701 36.640 -9.885 2.824 1.00 1.00 C ATOM 0 H MET A 701 37.610 -7.235 -1.351 1.00 1.00 H new ATOM 0 HA MET A 701 35.746 -5.610 -0.005 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.552 -6.581 0.663 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.613 -5.608 1.778 1.00 1.00 H new ATOM 0 HG2 MET A 701 35.761 -7.289 1.714 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.657 -8.252 0.556 1.00 1.00 H new ATOM 0 HE1 MET A 701 36.199 -9.982 3.816 1.00 1.00 H new ATOM 0 HE2 MET A 701 35.847 -9.829 2.078 1.00 1.00 H new ATOM 0 HE3 MET A 701 37.269 -10.752 2.620 1.00 1.00 H new ATOM 264 N GLY A 702 38.478 -4.152 -1.162 1.00 1.00 N ATOM 265 CA GLY A 702 39.086 -2.848 -1.429 1.00 1.00 C ATOM 266 C GLY A 702 38.138 -1.970 -2.239 1.00 1.00 C ATOM 267 O GLY A 702 38.010 -0.770 -1.982 1.00 1.00 O ATOM 0 H GLY A 702 38.978 -4.947 -1.560 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.332 -2.356 -0.488 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.021 -2.981 -1.973 1.00 1.00 H new ATOM 271 N ALA A 703 37.478 -2.575 -3.217 1.00 1.00 N ATOM 272 CA ALA A 703 36.543 -1.849 -4.065 1.00 1.00 C ATOM 273 C ALA A 703 35.380 -1.311 -3.238 1.00 1.00 C ATOM 274 O ALA A 703 34.878 -0.220 -3.498 1.00 1.00 O ATOM 275 CB ALA A 703 36.013 -2.773 -5.164 1.00 1.00 C ATOM 0 H ALA A 703 37.573 -3.565 -3.443 1.00 1.00 H new ATOM 0 HA ALA A 703 37.066 -1.009 -4.521 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.314 -2.224 -5.795 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.845 -3.132 -5.770 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.502 -3.622 -4.710 1.00 1.00 H new ATOM 281 N ILE A 704 34.949 -2.087 -2.250 1.00 1.00 N ATOM 282 CA ILE A 704 33.832 -1.665 -1.410 1.00 1.00 C ATOM 283 C ILE A 704 34.179 -0.391 -0.641 1.00 1.00 C ATOM 284 O ILE A 704 33.363 0.528 -0.560 1.00 1.00 O ATOM 285 CB ILE A 704 33.472 -2.776 -0.422 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.887 -3.966 -1.187 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.440 -2.253 0.580 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.779 -5.174 -0.254 1.00 1.00 C ATOM 0 H ILE A 704 35.347 -2.996 -2.013 1.00 1.00 H new ATOM 0 HA ILE A 704 32.979 -1.460 -2.057 1.00 1.00 H new ATOM 0 HB ILE A 704 34.367 -3.093 0.113 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.904 -3.710 -1.582 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.520 -4.209 -2.041 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.183 -3.044 1.284 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.857 -1.405 1.123 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.543 -1.936 0.047 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.362 -6.020 -0.801 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.769 -5.435 0.119 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.128 -4.928 0.585 1.00 1.00 H new ATOM 300 N LEU A 705 35.382 -0.324 -0.074 1.00 1.00 N ATOM 301 CA LEU A 705 35.773 0.869 0.675 1.00 1.00 C ATOM 302 C LEU A 705 35.804 2.097 -0.231 1.00 1.00 C ATOM 303 O LEU A 705 35.356 3.172 0.159 1.00 1.00 O ATOM 304 CB LEU A 705 37.152 0.690 1.330 1.00 1.00 C ATOM 305 CG LEU A 705 37.026 -0.040 2.678 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.573 -1.485 2.469 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.385 -0.041 3.381 1.00 1.00 C ATOM 0 H LEU A 705 36.087 -1.060 -0.116 1.00 1.00 H new ATOM 0 HA LEU A 705 35.027 1.016 1.456 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.805 0.125 0.665 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.617 1.664 1.481 1.00 1.00 H new ATOM 0 HG LEU A 705 36.285 0.478 3.287 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.490 -1.984 3.435 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.603 -1.494 1.972 1.00 1.00 H new ATOM 0 HD13 LEU A 705 37.302 -2.009 1.851 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.300 -0.558 4.337 1.00 1.00 H new ATOM 0 HD22 LEU A 705 39.117 -0.552 2.756 1.00 1.00 H new ATOM 0 HD23 LEU A 705 38.707 0.986 3.551 1.00 1.00 H new ATOM 319 N LEU A 706 36.333 1.938 -1.436 1.00 1.00 N ATOM 320 CA LEU A 706 36.413 3.056 -2.374 1.00 1.00 C ATOM 321 C LEU A 706 35.016 3.573 -2.720 1.00 1.00 C ATOM 322 O LEU A 706 34.793 4.775 -2.793 1.00 1.00 O ATOM 323 CB LEU A 706 37.134 2.611 -3.652 1.00 1.00 C ATOM 324 CG LEU A 706 37.209 3.769 -4.662 1.00 1.00 C ATOM 325 CD1 LEU A 706 37.926 4.967 -4.034 1.00 1.00 C ATOM 326 CD2 LEU A 706 37.988 3.309 -5.897 1.00 1.00 C ATOM 0 H LEU A 706 36.710 1.058 -1.787 1.00 1.00 H new ATOM 0 HA LEU A 706 36.974 3.863 -1.903 1.00 1.00 H new ATOM 0 HB2 LEU A 706 38.140 2.268 -3.408 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.608 1.766 -4.097 1.00 1.00 H new ATOM 0 HG LEU A 706 36.198 4.064 -4.945 1.00 1.00 H new ATOM 0 HD11 LEU A 706 37.974 5.782 -4.756 1.00 1.00 H new ATOM 0 HD12 LEU A 706 37.378 5.297 -3.151 1.00 1.00 H new ATOM 0 HD13 LEU A 706 38.937 4.677 -3.747 1.00 1.00 H new ATOM 0 HD21 LEU A 706 38.044 4.126 -6.617 1.00 1.00 H new ATOM 0 HD22 LEU A 706 38.995 3.014 -5.603 1.00 1.00 H new ATOM 0 HD23 LEU A 706 37.480 2.459 -6.352 1.00 1.00 H new ATOM 338 N ILE A 707 34.089 2.655 -2.932 1.00 1.00 N ATOM 339 CA ILE A 707 32.718 3.011 -3.263 1.00 1.00 C ATOM 340 C ILE A 707 32.059 3.782 -2.114 1.00 1.00 C ATOM 341 O ILE A 707 31.280 4.710 -2.341 1.00 1.00 O ATOM 342 CB ILE A 707 31.908 1.769 -3.607 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.428 1.167 -4.917 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.435 2.157 -3.775 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.825 -0.226 -5.108 1.00 1.00 C ATOM 0 H ILE A 707 34.261 1.651 -2.881 1.00 1.00 H new ATOM 0 HA ILE A 707 32.741 3.661 -4.138 1.00 1.00 H new ATOM 0 HB ILE A 707 32.005 1.036 -2.806 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.162 1.809 -5.757 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.516 1.105 -4.895 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.851 1.270 -4.022 1.00 1.00 H new ATOM 0 HG22 ILE A 707 30.064 2.589 -2.845 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.341 2.888 -4.578 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.193 -0.657 -6.039 1.00 1.00 H new ATOM 0 HD12 ILE A 707 32.113 -0.865 -4.273 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.738 -0.150 -5.148 1.00 1.00 H new ATOM 357 N GLY A 708 32.313 3.353 -0.882 1.00 1.00 N ATOM 358 CA GLY A 708 31.703 4.000 0.283 1.00 1.00 C ATOM 359 C GLY A 708 32.345 5.359 0.544 1.00 1.00 C ATOM 360 O GLY A 708 31.658 6.348 0.799 1.00 1.00 O ATOM 0 H GLY A 708 32.929 2.570 -0.662 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.633 4.124 0.117 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.818 3.363 1.160 1.00 1.00 H new ATOM 364 N LEU A 709 33.670 5.395 0.473 1.00 1.00 N ATOM 365 CA LEU A 709 34.433 6.616 0.675 1.00 1.00 C ATOM 366 C LEU A 709 34.211 7.619 -0.451 1.00 1.00 C ATOM 367 O LEU A 709 34.209 8.827 -0.220 1.00 1.00 O ATOM 368 CB LEU A 709 35.931 6.309 0.813 1.00 1.00 C ATOM 369 CG LEU A 709 36.288 6.021 2.282 1.00 1.00 C ATOM 370 CD1 LEU A 709 35.531 4.795 2.805 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.792 5.756 2.384 1.00 1.00 C ATOM 0 H LEU A 709 34.245 4.576 0.273 1.00 1.00 H new ATOM 0 HA LEU A 709 34.074 7.065 1.601 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.191 5.450 0.194 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.517 7.153 0.449 1.00 1.00 H new ATOM 0 HG LEU A 709 36.006 6.885 2.883 1.00 1.00 H new ATOM 0 HD11 LEU A 709 35.803 4.616 3.845 1.00 1.00 H new ATOM 0 HD12 LEU A 709 34.458 4.973 2.736 1.00 1.00 H new ATOM 0 HD13 LEU A 709 35.793 3.923 2.206 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.056 5.551 3.421 1.00 1.00 H new ATOM 0 HD22 LEU A 709 38.053 4.897 1.766 1.00 1.00 H new ATOM 0 HD23 LEU A 709 38.340 6.632 2.037 1.00 1.00 H new ATOM 383 N ALA A 710 34.075 7.131 -1.685 1.00 1.00 N ATOM 384 CA ALA A 710 33.919 8.042 -2.821 1.00 1.00 C ATOM 385 C ALA A 710 32.870 9.120 -2.533 1.00 1.00 C ATOM 386 O ALA A 710 33.198 10.306 -2.544 1.00 1.00 O ATOM 387 CB ALA A 710 33.602 7.285 -4.116 1.00 1.00 C ATOM 0 H ALA A 710 34.069 6.139 -1.921 1.00 1.00 H new ATOM 0 HA ALA A 710 34.876 8.544 -2.966 1.00 1.00 H new ATOM 0 HB1 ALA A 710 33.494 7.995 -4.936 1.00 1.00 H new ATOM 0 HB2 ALA A 710 34.413 6.593 -4.341 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.673 6.728 -3.994 1.00 1.00 H new ATOM 393 N PRO A 711 31.634 8.767 -2.262 1.00 1.00 N ATOM 394 CA PRO A 711 30.586 9.781 -1.953 1.00 1.00 C ATOM 395 C PRO A 711 31.001 10.734 -0.828 1.00 1.00 C ATOM 396 O PRO A 711 30.755 11.936 -0.909 1.00 1.00 O ATOM 397 CB PRO A 711 29.385 8.954 -1.485 1.00 1.00 C ATOM 398 CG PRO A 711 29.585 7.587 -2.039 1.00 1.00 C ATOM 399 CD PRO A 711 31.089 7.397 -2.237 1.00 1.00 C ATOM 0 HA PRO A 711 30.388 10.406 -2.824 1.00 1.00 H new ATOM 0 HB2 PRO A 711 29.329 8.929 -0.397 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.451 9.387 -1.842 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.188 6.834 -1.358 1.00 1.00 H new ATOM 0 HG3 PRO A 711 29.055 7.473 -2.985 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.525 6.811 -1.428 1.00 1.00 H new ATOM 0 HD3 PRO A 711 31.303 6.868 -3.165 1.00 1.00 H new ATOM 407 N LEU A 712 31.650 10.198 0.209 1.00 1.00 N ATOM 408 CA LEU A 712 32.099 11.034 1.314 1.00 1.00 C ATOM 409 C LEU A 712 33.158 12.006 0.830 1.00 1.00 C ATOM 410 O LEU A 712 33.107 13.195 1.136 1.00 1.00 O ATOM 411 CB LEU A 712 32.673 10.163 2.434 1.00 1.00 C ATOM 412 CG LEU A 712 31.544 9.359 3.090 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.141 8.329 4.049 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.604 10.293 3.866 1.00 1.00 C ATOM 0 H LEU A 712 31.871 9.207 0.303 1.00 1.00 H new ATOM 0 HA LEU A 712 31.247 11.594 1.699 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.428 9.487 2.032 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.167 10.788 3.177 1.00 1.00 H new ATOM 0 HG LEU A 712 30.975 8.852 2.311 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.338 7.758 4.515 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.794 7.653 3.497 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.717 8.841 4.820 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.808 9.708 4.326 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.166 10.813 4.641 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.170 11.022 3.182 1.00 1.00 H new ATOM 426 N LEU A 713 34.105 11.506 0.040 1.00 1.00 N ATOM 427 CA LEU A 713 35.143 12.366 -0.504 1.00 1.00 C ATOM 428 C LEU A 713 34.529 13.386 -1.446 1.00 1.00 C ATOM 429 O LEU A 713 34.867 14.565 -1.406 1.00 1.00 O ATOM 430 CB LEU A 713 36.209 11.543 -1.244 1.00 1.00 C ATOM 431 CG LEU A 713 37.317 11.056 -0.286 1.00 1.00 C ATOM 432 CD1 LEU A 713 38.303 12.195 -0.019 1.00 1.00 C ATOM 433 CD2 LEU A 713 36.736 10.571 1.050 1.00 1.00 C ATOM 0 H LEU A 713 34.172 10.525 -0.232 1.00 1.00 H new ATOM 0 HA LEU A 713 35.626 12.884 0.324 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.739 10.685 -1.724 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.652 12.148 -2.036 1.00 1.00 H new ATOM 0 HG LEU A 713 37.826 10.218 -0.763 1.00 1.00 H new ATOM 0 HD11 LEU A 713 39.084 11.849 0.658 1.00 1.00 H new ATOM 0 HD12 LEU A 713 38.753 12.515 -0.959 1.00 1.00 H new ATOM 0 HD13 LEU A 713 37.776 13.034 0.435 1.00 1.00 H new ATOM 0 HD21 LEU A 713 37.545 10.236 1.699 1.00 1.00 H new ATOM 0 HD22 LEU A 713 36.200 11.389 1.532 1.00 1.00 H new ATOM 0 HD23 LEU A 713 36.050 9.744 0.869 1.00 1.00 H new ATOM 445 N ILE A 714 33.599 12.932 -2.283 1.00 1.00 N ATOM 446 CA ILE A 714 32.939 13.834 -3.210 1.00 1.00 C ATOM 447 C ILE A 714 32.139 14.864 -2.430 1.00 1.00 C ATOM 448 O ILE A 714 32.194 16.058 -2.718 1.00 1.00 O ATOM 449 CB ILE A 714 32.009 13.050 -4.136 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.847 12.168 -5.067 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.177 14.026 -4.970 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.933 11.185 -5.800 1.00 1.00 C ATOM 0 H ILE A 714 33.292 11.961 -2.335 1.00 1.00 H new ATOM 0 HA ILE A 714 33.692 14.339 -3.815 1.00 1.00 H new ATOM 0 HB ILE A 714 31.344 12.424 -3.541 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.384 12.787 -5.786 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.597 11.624 -4.492 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.514 13.467 -5.630 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.583 14.656 -4.308 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.840 14.652 -5.567 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.530 10.558 -6.462 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.417 10.557 -5.074 1.00 1.00 H new ATOM 0 HD13 ILE A 714 31.200 11.738 -6.387 1.00 1.00 H new ATOM 464 N TRP A 715 31.414 14.393 -1.420 1.00 1.00 N ATOM 465 CA TRP A 715 30.626 15.280 -0.582 1.00 1.00 C ATOM 466 C TRP A 715 31.561 16.199 0.192 1.00 1.00 C ATOM 467 O TRP A 715 31.352 17.407 0.251 1.00 1.00 O ATOM 468 CB TRP A 715 29.778 14.442 0.380 1.00 1.00 C ATOM 469 CG TRP A 715 28.918 15.326 1.224 1.00 1.00 C ATOM 470 CD1 TRP A 715 27.768 15.911 0.813 1.00 1.00 C ATOM 471 CD2 TRP A 715 29.096 15.709 2.617 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.238 16.639 1.862 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.019 16.544 2.997 1.00 1.00 C ATOM 474 CE3 TRP A 715 30.082 15.421 3.579 1.00 1.00 C ATOM 475 CZ2 TRP A 715 27.921 17.072 4.285 1.00 1.00 C ATOM 476 CZ3 TRP A 715 29.987 15.950 4.876 1.00 1.00 C ATOM 477 CH2 TRP A 715 28.908 16.775 5.228 1.00 1.00 C ATOM 0 H TRP A 715 31.358 13.407 -1.166 1.00 1.00 H new ATOM 0 HA TRP A 715 29.963 15.889 -1.197 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.154 13.749 -0.185 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.427 13.840 1.017 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.336 15.823 -0.173 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.375 17.180 1.805 1.00 1.00 H new ATOM 0 HE3 TRP A 715 30.918 14.789 3.318 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 27.088 17.706 4.551 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 30.749 15.721 5.607 1.00 1.00 H new ATOM 0 HH2 TRP A 715 28.841 17.180 6.227 1.00 1.00 H new ATOM 488 N ALA A 716 32.598 15.610 0.781 1.00 1.00 N ATOM 489 CA ALA A 716 33.558 16.382 1.552 1.00 1.00 C ATOM 490 C ALA A 716 34.235 17.419 0.666 1.00 1.00 C ATOM 491 O ALA A 716 34.439 18.559 1.081 1.00 1.00 O ATOM 492 CB ALA A 716 34.613 15.454 2.154 1.00 1.00 C ATOM 0 H ALA A 716 32.791 14.609 0.738 1.00 1.00 H new ATOM 0 HA ALA A 716 33.028 16.893 2.355 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.328 16.041 2.730 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.129 14.729 2.808 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.135 14.929 1.354 1.00 1.00 H new ATOM 498 N LEU A 717 34.575 17.024 -0.560 1.00 1.00 N ATOM 499 CA LEU A 717 35.211 17.938 -1.483 1.00 1.00 C ATOM 500 C LEU A 717 34.277 19.090 -1.803 1.00 1.00 C ATOM 501 O LEU A 717 34.683 20.244 -1.789 1.00 1.00 O ATOM 502 CB LEU A 717 35.591 17.207 -2.775 1.00 1.00 C ATOM 503 CG LEU A 717 36.879 16.402 -2.554 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.082 15.437 -3.724 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.090 17.344 -2.466 1.00 1.00 C ATOM 0 H LEU A 717 34.419 16.085 -0.927 1.00 1.00 H new ATOM 0 HA LEU A 717 36.115 18.330 -1.017 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.783 16.542 -3.079 1.00 1.00 H new ATOM 0 HB3 LEU A 717 35.734 17.925 -3.582 1.00 1.00 H new ATOM 0 HG LEU A 717 36.790 15.846 -1.621 1.00 1.00 H new ATOM 0 HD11 LEU A 717 37.996 14.864 -3.569 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.233 14.756 -3.785 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.161 16.002 -4.652 1.00 1.00 H new ATOM 0 HD21 LEU A 717 38.996 16.758 -2.309 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.179 17.909 -3.394 1.00 1.00 H new ATOM 0 HD23 LEU A 717 37.955 18.033 -1.633 1.00 1.00 H new ATOM 517 N LEU A 718 33.008 18.783 -2.057 1.00 1.00 N ATOM 518 CA LEU A 718 32.051 19.836 -2.341 1.00 1.00 C ATOM 519 C LEU A 718 31.874 20.721 -1.118 1.00 1.00 C ATOM 520 O LEU A 718 31.883 21.945 -1.219 1.00 1.00 O ATOM 521 CB LEU A 718 30.703 19.230 -2.741 1.00 1.00 C ATOM 522 CG LEU A 718 30.824 18.558 -4.114 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.549 17.766 -4.408 1.00 1.00 C ATOM 524 CD2 LEU A 718 31.032 19.614 -5.209 1.00 1.00 C ATOM 0 H LEU A 718 32.629 17.836 -2.071 1.00 1.00 H new ATOM 0 HA LEU A 718 32.428 20.439 -3.167 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.386 18.501 -1.995 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.939 20.007 -2.772 1.00 1.00 H new ATOM 0 HG LEU A 718 31.682 17.886 -4.103 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.634 17.288 -5.384 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.409 17.004 -3.642 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.693 18.441 -4.408 1.00 1.00 H new ATOM 0 HD21 LEU A 718 31.116 19.122 -6.178 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.183 20.297 -5.222 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.945 20.174 -5.006 1.00 1.00 H new ATOM 536 N ILE A 719 31.735 20.090 0.048 1.00 1.00 N ATOM 537 CA ILE A 719 31.579 20.829 1.291 1.00 1.00 C ATOM 538 C ILE A 719 32.848 21.583 1.617 1.00 1.00 C ATOM 539 O ILE A 719 32.804 22.759 1.978 1.00 1.00 O ATOM 540 CB ILE A 719 31.233 19.882 2.443 1.00 1.00 C ATOM 541 CG1 ILE A 719 29.823 19.289 2.242 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.311 20.630 3.778 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.744 20.386 2.230 1.00 1.00 C ATOM 0 H ILE A 719 31.728 19.075 0.153 1.00 1.00 H new ATOM 0 HA ILE A 719 30.763 21.540 1.162 1.00 1.00 H new ATOM 0 HB ILE A 719 31.954 19.065 2.456 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.791 18.736 1.303 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.610 18.577 3.039 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.063 19.949 4.592 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.321 21.014 3.921 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.604 21.460 3.772 1.00 1.00 H new ATOM 0 HD11 ILE A 719 27.764 19.931 2.086 1.00 1.00 H new ATOM 0 HD12 ILE A 719 28.760 20.922 3.179 1.00 1.00 H new ATOM 0 HD13 ILE A 719 28.943 21.083 1.416 1.00 1.00 H new ATOM 555 N THR A 720 33.990 20.913 1.472 1.00 1.00 N ATOM 556 CA THR A 720 35.249 21.587 1.750 1.00 1.00 C ATOM 557 C THR A 720 35.465 22.666 0.704 1.00 1.00 C ATOM 558 O THR A 720 35.902 23.771 1.019 1.00 1.00 O ATOM 559 CB THR A 720 36.419 20.604 1.730 1.00 1.00 C ATOM 560 OG1 THR A 720 36.494 19.991 0.457 1.00 1.00 O ATOM 561 CG2 THR A 720 36.208 19.534 2.803 1.00 1.00 C ATOM 0 H THR A 720 34.068 19.940 1.175 1.00 1.00 H new ATOM 0 HA THR A 720 35.202 22.028 2.746 1.00 1.00 H new ATOM 0 HB THR A 720 37.347 21.138 1.932 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.749 19.363 0.352 1.00 1.00 H new ATOM 0 HG21 THR A 720 37.043 18.834 2.788 1.00 1.00 H new ATOM 0 HG22 THR A 720 36.150 20.008 3.783 1.00 1.00 H new ATOM 0 HG23 THR A 720 35.281 18.997 2.604 1.00 1.00 H new ATOM 569 N ILE A 721 35.119 22.354 -0.544 1.00 1.00 N ATOM 570 CA ILE A 721 35.257 23.348 -1.612 1.00 1.00 C ATOM 571 C ILE A 721 34.323 24.531 -1.370 1.00 1.00 C ATOM 572 O ILE A 721 34.705 25.690 -1.534 1.00 1.00 O ATOM 573 CB ILE A 721 34.983 22.727 -2.984 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.131 21.770 -3.353 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.861 23.835 -4.034 1.00 1.00 C ATOM 576 CD1 ILE A 721 37.229 22.529 -4.109 1.00 1.00 C ATOM 0 H ILE A 721 34.751 21.449 -0.838 1.00 1.00 H new ATOM 0 HA ILE A 721 36.286 23.707 -1.602 1.00 1.00 H new ATOM 0 HB ILE A 721 34.049 22.166 -2.952 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.545 21.321 -2.450 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.751 20.955 -3.969 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.666 23.391 -5.010 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.040 24.500 -3.767 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.790 24.403 -4.073 1.00 1.00 H new ATOM 0 HD11 ILE A 721 38.036 21.842 -4.365 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.813 22.957 -5.021 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.619 23.328 -3.479 1.00 1.00 H new ATOM 588 N HIS A 722 33.094 24.214 -0.979 1.00 1.00 N ATOM 589 CA HIS A 722 32.096 25.245 -0.713 1.00 1.00 C ATOM 590 C HIS A 722 32.566 26.174 0.405 1.00 1.00 C ATOM 591 O HIS A 722 32.371 27.387 0.337 1.00 1.00 O ATOM 592 CB HIS A 722 30.769 24.595 -0.315 1.00 1.00 C ATOM 593 CG HIS A 722 29.912 24.416 -1.539 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.040 23.317 -2.374 1.00 1.00 N ATOM 595 CD2 HIS A 722 28.913 25.185 -2.082 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.141 23.454 -3.366 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.428 24.576 -3.236 1.00 1.00 N ATOM 0 H HIS A 722 32.766 23.258 -0.840 1.00 1.00 H new ATOM 0 HA HIS A 722 31.957 25.832 -1.621 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.952 23.630 0.159 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.252 25.216 0.416 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.696 22.545 -2.258 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.557 26.120 -1.676 1.00 1.00 H new ATOM 0 HE1 HIS A 722 29.012 22.744 -4.169 1.00 1.00 H new