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 -12:sc= -0.0457 USER MOD Single : A 701 MET CE :methyl -157:sc= -0.0843 (180deg=-0.682) USER MOD Single : A 720 THR OG1 : rot -17:sc= -0.88 USER MOD Single : A 722 HIS : no HE2:sc= -1.64! C(o=-1.6!,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.471 -15.665 -2.728 1.00 1.00 N ATOM 132 CA LEU A 694 41.793 -14.736 -1.666 1.00 1.00 C ATOM 133 C LEU A 694 42.182 -13.397 -2.266 1.00 1.00 C ATOM 134 O LEU A 694 41.806 -12.344 -1.760 1.00 1.00 O ATOM 135 CB LEU A 694 42.949 -15.278 -0.823 1.00 1.00 C ATOM 136 CG LEU A 694 42.477 -16.500 -0.027 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.680 -17.169 0.638 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.470 -16.077 1.052 1.00 1.00 C ATOM 0 HA LEU A 694 40.920 -14.610 -1.026 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.785 -15.552 -1.467 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.310 -14.506 -0.143 1.00 1.00 H new ATOM 0 HG LEU A 694 41.993 -17.200 -0.709 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.346 -18.038 1.204 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.389 -17.485 -0.127 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.164 -16.461 1.311 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.144 -16.955 1.609 1.00 1.00 H new ATOM 0 HD22 LEU A 694 41.943 -15.370 1.734 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.608 -15.605 0.580 1.00 1.00 H new ATOM 150 N VAL A 695 42.935 -13.447 -3.358 1.00 1.00 N ATOM 151 CA VAL A 695 43.375 -12.228 -4.028 1.00 1.00 C ATOM 152 C VAL A 695 42.168 -11.472 -4.543 1.00 1.00 C ATOM 153 O VAL A 695 42.050 -10.259 -4.368 1.00 1.00 O ATOM 154 CB VAL A 695 44.306 -12.570 -5.193 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.591 -11.308 -6.008 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.621 -13.130 -4.645 1.00 1.00 C ATOM 0 H VAL A 695 43.252 -14.312 -3.797 1.00 1.00 H new ATOM 0 HA VAL A 695 43.918 -11.607 -3.316 1.00 1.00 H new ATOM 0 HB VAL A 695 43.830 -13.314 -5.832 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.254 -11.553 -6.838 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.655 -10.907 -6.398 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.067 -10.563 -5.370 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.286 -13.374 -5.474 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.096 -12.385 -4.006 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.419 -14.030 -4.064 1.00 1.00 H new ATOM 166 N VAL A 696 41.265 -12.214 -5.159 1.00 1.00 N ATOM 167 CA VAL A 696 40.047 -11.635 -5.683 1.00 1.00 C ATOM 168 C VAL A 696 39.215 -11.083 -4.538 1.00 1.00 C ATOM 169 O VAL A 696 38.643 -9.998 -4.635 1.00 1.00 O ATOM 170 CB VAL A 696 39.246 -12.693 -6.442 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.880 -12.122 -6.826 1.00 1.00 C ATOM 172 CG2 VAL A 696 40.005 -13.094 -7.710 1.00 1.00 C ATOM 0 H VAL A 696 41.355 -13.219 -5.307 1.00 1.00 H new ATOM 0 HA VAL A 696 40.302 -10.827 -6.369 1.00 1.00 H new ATOM 0 HB VAL A 696 39.108 -13.568 -5.807 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.309 -12.877 -7.367 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.339 -11.835 -5.924 1.00 1.00 H new ATOM 0 HG13 VAL A 696 38.017 -11.246 -7.461 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.435 -13.848 -8.252 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.143 -12.218 -8.344 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.979 -13.501 -7.438 1.00 1.00 H new ATOM 182 N LEU A 697 39.126 -11.846 -3.455 1.00 1.00 N ATOM 183 CA LEU A 697 38.327 -11.418 -2.311 1.00 1.00 C ATOM 184 C LEU A 697 38.864 -10.129 -1.685 1.00 1.00 C ATOM 185 O LEU A 697 38.091 -9.238 -1.341 1.00 1.00 O ATOM 186 CB LEU A 697 38.308 -12.521 -1.251 1.00 1.00 C ATOM 187 CG LEU A 697 37.327 -13.626 -1.663 1.00 1.00 C ATOM 188 CD1 LEU A 697 37.499 -14.827 -0.733 1.00 1.00 C ATOM 189 CD2 LEU A 697 35.879 -13.120 -1.573 1.00 1.00 C ATOM 0 H LEU A 697 39.588 -12.749 -3.344 1.00 1.00 H new ATOM 0 HA LEU A 697 37.318 -11.222 -2.673 1.00 1.00 H new ATOM 0 HB2 LEU A 697 39.308 -12.938 -1.129 1.00 1.00 H new ATOM 0 HB3 LEU A 697 38.016 -12.105 -0.287 1.00 1.00 H new ATOM 0 HG LEU A 697 37.536 -13.917 -2.692 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.803 -15.614 -1.023 1.00 1.00 H new ATOM 0 HD12 LEU A 697 38.520 -15.200 -0.806 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.296 -14.524 0.294 1.00 1.00 H new ATOM 0 HD21 LEU A 697 35.196 -13.917 -1.869 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.662 -12.818 -0.548 1.00 1.00 H new ATOM 0 HD23 LEU A 697 35.750 -12.266 -2.238 1.00 1.00 H new ATOM 201 N LEU A 698 40.180 -10.022 -1.542 1.00 1.00 N ATOM 202 CA LEU A 698 40.773 -8.817 -0.959 1.00 1.00 C ATOM 203 C LEU A 698 40.501 -7.627 -1.854 1.00 1.00 C ATOM 204 O LEU A 698 40.144 -6.547 -1.388 1.00 1.00 O ATOM 205 CB LEU A 698 42.288 -8.976 -0.748 1.00 1.00 C ATOM 206 CG LEU A 698 42.601 -9.607 0.624 1.00 1.00 C ATOM 207 CD1 LEU A 698 42.164 -11.073 0.679 1.00 1.00 C ATOM 208 CD2 LEU A 698 44.109 -9.528 0.871 1.00 1.00 C ATOM 0 H LEU A 698 40.850 -10.740 -1.816 1.00 1.00 H new ATOM 0 HA LEU A 698 40.315 -8.656 0.017 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.704 -9.599 -1.540 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.771 -8.002 -0.821 1.00 1.00 H new ATOM 0 HG LEU A 698 42.052 -9.058 1.389 1.00 1.00 H new ATOM 0 HD11 LEU A 698 42.400 -11.486 1.660 1.00 1.00 H new ATOM 0 HD12 LEU A 698 41.090 -11.139 0.506 1.00 1.00 H new ATOM 0 HD13 LEU A 698 42.691 -11.639 -0.089 1.00 1.00 H new ATOM 0 HD21 LEU A 698 44.343 -9.971 1.839 1.00 1.00 H new ATOM 0 HD22 LEU A 698 44.635 -10.071 0.086 1.00 1.00 H new ATOM 0 HD23 LEU A 698 44.425 -8.485 0.864 1.00 1.00 H new ATOM 220 N SER A 699 40.651 -7.845 -3.150 1.00 1.00 N ATOM 221 CA SER A 699 40.402 -6.802 -4.123 1.00 1.00 C ATOM 222 C SER A 699 38.939 -6.389 -4.076 1.00 1.00 C ATOM 223 O SER A 699 38.606 -5.220 -4.266 1.00 1.00 O ATOM 224 CB SER A 699 40.764 -7.312 -5.514 1.00 1.00 C ATOM 225 OG SER A 699 39.984 -8.464 -5.797 1.00 1.00 O ATOM 0 H SER A 699 40.944 -8.736 -3.550 1.00 1.00 H new ATOM 0 HA SER A 699 41.016 -5.932 -3.891 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.579 -6.539 -6.259 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.826 -7.554 -5.563 1.00 1.00 H new ATOM 0 HG SER A 699 39.542 -8.769 -4.977 1.00 1.00 H new ATOM 231 N VAL A 700 38.069 -7.361 -3.810 1.00 1.00 N ATOM 232 CA VAL A 700 36.638 -7.087 -3.727 1.00 1.00 C ATOM 233 C VAL A 700 36.359 -6.177 -2.544 1.00 1.00 C ATOM 234 O VAL A 700 35.620 -5.197 -2.651 1.00 1.00 O ATOM 235 CB VAL A 700 35.850 -8.390 -3.577 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.383 -8.069 -3.290 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.952 -9.196 -4.873 1.00 1.00 C ATOM 0 H VAL A 700 38.327 -8.335 -3.650 1.00 1.00 H new ATOM 0 HA VAL A 700 36.322 -6.594 -4.646 1.00 1.00 H new ATOM 0 HB VAL A 700 36.261 -8.972 -2.752 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.822 -8.997 -3.183 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.310 -7.493 -2.368 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.970 -7.488 -4.114 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.391 -10.125 -4.769 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.540 -8.614 -5.697 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.998 -9.424 -5.078 1.00 1.00 H new ATOM 247 N MET A 701 36.969 -6.509 -1.416 1.00 1.00 N ATOM 248 CA MET A 701 36.797 -5.723 -0.209 1.00 1.00 C ATOM 249 C MET A 701 37.382 -4.336 -0.415 1.00 1.00 C ATOM 250 O MET A 701 36.824 -3.347 0.057 1.00 1.00 O ATOM 251 CB MET A 701 37.491 -6.401 0.977 1.00 1.00 C ATOM 252 CG MET A 701 36.810 -7.739 1.302 1.00 1.00 C ATOM 253 SD MET A 701 35.083 -7.467 1.782 1.00 1.00 S ATOM 254 CE MET A 701 35.391 -6.699 3.393 1.00 1.00 C ATOM 0 H MET A 701 37.585 -7.315 -1.314 1.00 1.00 H new ATOM 0 HA MET A 701 35.732 -5.643 0.007 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.543 -6.568 0.744 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.457 -5.747 1.849 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.854 -8.397 0.434 1.00 1.00 H new ATOM 0 HG3 MET A 701 37.344 -8.240 2.109 1.00 1.00 H new ATOM 0 HE1 MET A 701 34.513 -6.819 4.027 1.00 1.00 H new ATOM 0 HE2 MET A 701 36.248 -7.178 3.866 1.00 1.00 H new ATOM 0 HE3 MET A 701 35.598 -5.638 3.256 1.00 1.00 H new ATOM 264 N GLY A 702 38.501 -4.263 -1.132 1.00 1.00 N ATOM 265 CA GLY A 702 39.141 -2.980 -1.401 1.00 1.00 C ATOM 266 C GLY A 702 38.215 -2.072 -2.218 1.00 1.00 C ATOM 267 O GLY A 702 38.074 -0.879 -1.947 1.00 1.00 O ATOM 0 H GLY A 702 38.979 -5.070 -1.533 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.399 -2.493 -0.461 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.073 -3.140 -1.943 1.00 1.00 H new ATOM 271 N ALA A 703 37.570 -2.647 -3.220 1.00 1.00 N ATOM 272 CA ALA A 703 36.674 -1.858 -4.064 1.00 1.00 C ATOM 273 C ALA A 703 35.512 -1.294 -3.245 1.00 1.00 C ATOM 274 O ALA A 703 35.029 -0.190 -3.511 1.00 1.00 O ATOM 275 CB ALA A 703 36.115 -2.694 -5.227 1.00 1.00 C ATOM 0 H ALA A 703 37.643 -3.633 -3.469 1.00 1.00 H new ATOM 0 HA ALA A 703 37.261 -1.036 -4.474 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.453 -2.076 -5.834 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.938 -3.057 -5.843 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.557 -3.542 -4.830 1.00 1.00 H new ATOM 281 N ILE A 704 35.057 -2.056 -2.265 1.00 1.00 N ATOM 282 CA ILE A 704 33.937 -1.616 -1.434 1.00 1.00 C ATOM 283 C ILE A 704 34.294 -0.351 -0.657 1.00 1.00 C ATOM 284 O ILE A 704 33.487 0.572 -0.567 1.00 1.00 O ATOM 285 CB ILE A 704 33.550 -2.725 -0.458 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.940 -3.898 -1.232 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.532 -2.184 0.548 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.809 -5.110 -0.305 1.00 1.00 C ATOM 0 H ILE A 704 35.436 -2.971 -2.023 1.00 1.00 H new ATOM 0 HA ILE A 704 33.095 -1.392 -2.088 1.00 1.00 H new ATOM 0 HB ILE A 704 34.437 -3.069 0.075 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.962 -3.619 -1.624 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.567 -4.148 -2.088 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.255 -2.974 1.246 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.971 -1.352 1.098 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.644 -1.840 0.018 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.375 -5.944 -0.856 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.794 -5.393 0.065 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.164 -4.856 0.537 1.00 1.00 H new ATOM 300 N LEU A 705 35.494 -0.300 -0.094 1.00 1.00 N ATOM 301 CA LEU A 705 35.894 0.878 0.673 1.00 1.00 C ATOM 302 C LEU A 705 35.945 2.136 -0.198 1.00 1.00 C ATOM 303 O LEU A 705 35.496 3.200 0.227 1.00 1.00 O ATOM 304 CB LEU A 705 37.270 0.657 1.310 1.00 1.00 C ATOM 305 CG LEU A 705 37.133 -0.039 2.678 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.578 0.941 3.719 1.00 1.00 C ATOM 307 CD2 LEU A 705 36.197 -1.245 2.575 1.00 1.00 C ATOM 0 H LEU A 705 36.194 -1.040 -0.149 1.00 1.00 H new ATOM 0 HA LEU A 705 35.142 1.025 1.448 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.889 0.051 0.649 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.777 1.614 1.433 1.00 1.00 H new ATOM 0 HG LEU A 705 38.122 -0.377 2.987 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.486 0.437 4.681 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.255 1.789 3.817 1.00 1.00 H new ATOM 0 HD13 LEU A 705 35.598 1.294 3.400 1.00 1.00 H new ATOM 0 HD21 LEU A 705 36.112 -1.724 3.550 1.00 1.00 H new ATOM 0 HD22 LEU A 705 35.212 -0.914 2.246 1.00 1.00 H new ATOM 0 HD23 LEU A 705 36.599 -1.957 1.855 1.00 1.00 H new ATOM 319 N LEU A 706 36.476 2.023 -1.410 1.00 1.00 N ATOM 320 CA LEU A 706 36.553 3.189 -2.299 1.00 1.00 C ATOM 321 C LEU A 706 35.161 3.705 -2.676 1.00 1.00 C ATOM 322 O LEU A 706 34.945 4.910 -2.730 1.00 1.00 O ATOM 323 CB LEU A 706 37.361 2.877 -3.563 1.00 1.00 C ATOM 324 CG LEU A 706 38.852 3.115 -3.293 1.00 1.00 C ATOM 325 CD1 LEU A 706 39.316 2.249 -2.121 1.00 1.00 C ATOM 326 CD2 LEU A 706 39.658 2.755 -4.540 1.00 1.00 C ATOM 0 H LEU A 706 36.853 1.159 -1.799 1.00 1.00 H new ATOM 0 HA LEU A 706 37.069 3.974 -1.746 1.00 1.00 H new ATOM 0 HB2 LEU A 706 37.197 1.843 -3.866 1.00 1.00 H new ATOM 0 HB3 LEU A 706 37.025 3.507 -4.386 1.00 1.00 H new ATOM 0 HG LEU A 706 39.007 4.165 -3.045 1.00 1.00 H new ATOM 0 HD11 LEU A 706 40.376 2.424 -1.936 1.00 1.00 H new ATOM 0 HD12 LEU A 706 38.745 2.507 -1.229 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.159 1.197 -2.361 1.00 1.00 H new ATOM 0 HD21 LEU A 706 40.718 2.924 -4.349 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.496 1.706 -4.787 1.00 1.00 H new ATOM 0 HD23 LEU A 706 39.336 3.378 -5.374 1.00 1.00 H new ATOM 338 N ILE A 707 34.229 2.799 -2.933 1.00 1.00 N ATOM 339 CA ILE A 707 32.872 3.201 -3.301 1.00 1.00 C ATOM 340 C ILE A 707 32.186 3.941 -2.140 1.00 1.00 C ATOM 341 O ILE A 707 31.363 4.833 -2.357 1.00 1.00 O ATOM 342 CB ILE A 707 32.045 1.980 -3.704 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.604 1.349 -5.001 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.573 2.369 -3.894 1.00 1.00 C ATOM 345 CD1 ILE A 707 32.521 2.328 -6.179 1.00 1.00 C ATOM 0 H ILE A 707 34.381 1.791 -2.895 1.00 1.00 H new ATOM 0 HA ILE A 707 32.940 3.879 -4.151 1.00 1.00 H new ATOM 0 HB ILE A 707 32.110 1.242 -2.904 1.00 1.00 H new ATOM 0 HG12 ILE A 707 33.641 1.051 -4.845 1.00 1.00 H new ATOM 0 HG13 ILE A 707 32.045 0.444 -5.238 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.998 1.488 -4.181 1.00 1.00 H new ATOM 0 HG22 ILE A 707 30.180 2.771 -2.960 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.494 3.124 -4.676 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.922 1.854 -7.075 1.00 1.00 H new ATOM 0 HD12 ILE A 707 31.481 2.605 -6.349 1.00 1.00 H new ATOM 0 HD13 ILE A 707 33.102 3.222 -5.951 1.00 1.00 H new ATOM 357 N GLY A 708 32.481 3.555 -0.911 1.00 1.00 N ATOM 358 CA GLY A 708 31.845 4.213 0.239 1.00 1.00 C ATOM 359 C GLY A 708 32.487 5.568 0.518 1.00 1.00 C ATOM 360 O GLY A 708 31.795 6.561 0.755 1.00 1.00 O ATOM 0 H GLY A 708 33.138 2.810 -0.677 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.781 4.344 0.044 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.932 3.577 1.120 1.00 1.00 H new ATOM 364 N LEU A 709 33.809 5.599 0.472 1.00 1.00 N ATOM 365 CA LEU A 709 34.576 6.818 0.682 1.00 1.00 C ATOM 366 C LEU A 709 34.362 7.828 -0.442 1.00 1.00 C ATOM 367 O LEU A 709 34.366 9.035 -0.205 1.00 1.00 O ATOM 368 CB LEU A 709 36.070 6.496 0.813 1.00 1.00 C ATOM 369 CG LEU A 709 36.429 6.200 2.279 1.00 1.00 C ATOM 370 CD1 LEU A 709 35.680 4.966 2.788 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.936 5.944 2.380 1.00 1.00 C ATOM 0 H LEU A 709 34.383 4.777 0.287 1.00 1.00 H new ATOM 0 HA LEU A 709 34.219 7.267 1.609 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.319 5.637 0.190 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.663 7.335 0.449 1.00 1.00 H new ATOM 0 HG LEU A 709 36.142 7.057 2.888 1.00 1.00 H new ATOM 0 HD11 LEU A 709 35.952 4.778 3.827 1.00 1.00 H new ATOM 0 HD12 LEU A 709 34.606 5.138 2.719 1.00 1.00 H new ATOM 0 HD13 LEU A 709 35.948 4.101 2.181 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.201 5.733 3.416 1.00 1.00 H new ATOM 0 HD22 LEU A 709 38.203 5.091 1.756 1.00 1.00 H new ATOM 0 HD23 LEU A 709 38.479 6.826 2.039 1.00 1.00 H new ATOM 383 N ALA A 710 34.225 7.340 -1.671 1.00 1.00 N ATOM 384 CA ALA A 710 34.070 8.247 -2.806 1.00 1.00 C ATOM 385 C ALA A 710 32.967 9.284 -2.559 1.00 1.00 C ATOM 386 O ALA A 710 33.253 10.481 -2.554 1.00 1.00 O ATOM 387 CB ALA A 710 33.825 7.476 -4.107 1.00 1.00 C ATOM 0 H ALA A 710 34.218 6.347 -1.905 1.00 1.00 H new ATOM 0 HA ALA A 710 35.008 8.791 -2.914 1.00 1.00 H new ATOM 0 HB1 ALA A 710 33.714 8.180 -4.932 1.00 1.00 H new ATOM 0 HB2 ALA A 710 34.670 6.817 -4.304 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.916 6.882 -4.012 1.00 1.00 H new ATOM 393 N PRO A 711 31.731 8.885 -2.339 1.00 1.00 N ATOM 394 CA PRO A 711 30.638 9.862 -2.074 1.00 1.00 C ATOM 395 C PRO A 711 30.987 10.821 -0.937 1.00 1.00 C ATOM 396 O PRO A 711 30.734 12.019 -1.028 1.00 1.00 O ATOM 397 CB PRO A 711 29.448 8.995 -1.655 1.00 1.00 C ATOM 398 CG PRO A 711 29.712 7.642 -2.213 1.00 1.00 C ATOM 399 CD PRO A 711 31.230 7.500 -2.327 1.00 1.00 C ATOM 0 HA PRO A 711 30.445 10.482 -2.950 1.00 1.00 H new ATOM 0 HB2 PRO A 711 29.355 8.958 -0.570 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.513 9.401 -2.042 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.299 6.869 -1.565 1.00 1.00 H new ATOM 0 HG3 PRO A 711 29.239 7.527 -3.188 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.640 6.937 -1.488 1.00 1.00 H new ATOM 0 HD3 PRO A 711 31.512 6.968 -3.236 1.00 1.00 H new ATOM 407 N LEU A 712 31.596 10.292 0.124 1.00 1.00 N ATOM 408 CA LEU A 712 31.990 11.129 1.244 1.00 1.00 C ATOM 409 C LEU A 712 33.061 12.108 0.799 1.00 1.00 C ATOM 410 O LEU A 712 32.995 13.297 1.113 1.00 1.00 O ATOM 411 CB LEU A 712 32.528 10.260 2.382 1.00 1.00 C ATOM 412 CG LEU A 712 31.382 9.447 2.997 1.00 1.00 C ATOM 413 CD1 LEU A 712 31.957 8.428 3.982 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.405 10.375 3.734 1.00 1.00 C ATOM 0 H LEU A 712 31.822 9.303 0.227 1.00 1.00 H new ATOM 0 HA LEU A 712 31.120 11.682 1.598 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.302 9.590 2.007 1.00 1.00 H new ATOM 0 HB3 LEU A 712 32.992 10.887 3.144 1.00 1.00 H new ATOM 0 HG LEU A 712 30.845 8.931 2.201 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.145 7.848 4.421 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.638 7.758 3.457 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.498 8.950 4.771 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.597 9.784 4.165 1.00 1.00 H new ATOM 0 HD22 LEU A 712 30.933 10.902 4.529 1.00 1.00 H new ATOM 0 HD23 LEU A 712 29.991 11.098 3.032 1.00 1.00 H new ATOM 426 N LEU A 713 34.034 11.614 0.040 1.00 1.00 N ATOM 427 CA LEU A 713 35.092 12.476 -0.461 1.00 1.00 C ATOM 428 C LEU A 713 34.514 13.508 -1.414 1.00 1.00 C ATOM 429 O LEU A 713 34.850 14.688 -1.347 1.00 1.00 O ATOM 430 CB LEU A 713 36.158 11.646 -1.181 1.00 1.00 C ATOM 431 CG LEU A 713 36.937 10.803 -0.162 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.840 9.814 -0.899 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.798 11.706 0.731 1.00 1.00 C ATOM 0 H LEU A 713 34.110 10.635 -0.237 1.00 1.00 H new ATOM 0 HA LEU A 713 35.554 12.987 0.384 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.689 10.997 -1.920 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.840 12.303 -1.721 1.00 1.00 H new ATOM 0 HG LEU A 713 36.225 10.261 0.461 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.393 9.216 -0.174 1.00 1.00 H new ATOM 0 HD12 LEU A 713 37.230 9.158 -1.521 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.542 10.361 -1.528 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.344 11.094 1.448 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.505 12.260 0.114 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.157 12.407 1.266 1.00 1.00 H new ATOM 445 N ILE A 714 33.619 13.058 -2.292 1.00 1.00 N ATOM 446 CA ILE A 714 32.989 13.966 -3.240 1.00 1.00 C ATOM 447 C ILE A 714 32.142 14.982 -2.491 1.00 1.00 C ATOM 448 O ILE A 714 32.200 16.179 -2.768 1.00 1.00 O ATOM 449 CB ILE A 714 32.112 13.180 -4.216 1.00 1.00 C ATOM 450 CG1 ILE A 714 33.002 12.319 -5.116 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.307 14.156 -5.075 1.00 1.00 C ATOM 452 CD1 ILE A 714 32.135 11.331 -5.898 1.00 1.00 C ATOM 0 H ILE A 714 33.319 12.086 -2.364 1.00 1.00 H new ATOM 0 HA ILE A 714 33.764 14.487 -3.802 1.00 1.00 H new ATOM 0 HB ILE A 714 31.429 12.539 -3.660 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.561 12.952 -5.805 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.733 11.780 -4.513 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.681 13.597 -5.771 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.676 14.771 -4.433 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.989 14.797 -5.634 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.769 10.718 -6.539 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.596 10.690 -5.201 1.00 1.00 H new ATOM 0 HD13 ILE A 714 31.421 11.880 -6.512 1.00 1.00 H new ATOM 464 N TRP A 715 31.372 14.500 -1.518 1.00 1.00 N ATOM 465 CA TRP A 715 30.538 15.380 -0.717 1.00 1.00 C ATOM 466 C TRP A 715 31.434 16.287 0.111 1.00 1.00 C ATOM 467 O TRP A 715 31.225 17.495 0.179 1.00 1.00 O ATOM 468 CB TRP A 715 29.632 14.542 0.191 1.00 1.00 C ATOM 469 CG TRP A 715 28.576 15.404 0.811 1.00 1.00 C ATOM 470 CD1 TRP A 715 27.698 16.176 0.127 1.00 1.00 C ATOM 471 CD2 TRP A 715 28.256 15.576 2.222 1.00 1.00 C ATOM 472 NE1 TRP A 715 26.869 16.817 1.029 1.00 1.00 N ATOM 473 CE2 TRP A 715 27.172 16.479 2.333 1.00 1.00 C ATOM 474 CE3 TRP A 715 28.798 15.043 3.406 1.00 1.00 C ATOM 475 CZ2 TRP A 715 26.644 16.841 3.573 1.00 1.00 C ATOM 476 CZ3 TRP A 715 28.268 15.405 4.655 1.00 1.00 C ATOM 477 CH2 TRP A 715 27.194 16.302 4.738 1.00 1.00 C ATOM 0 H TRP A 715 31.311 13.513 -1.270 1.00 1.00 H new ATOM 0 HA TRP A 715 29.908 15.992 -1.362 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.166 13.743 -0.386 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.227 14.067 0.971 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.653 16.275 -0.948 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.124 17.461 0.763 1.00 1.00 H new ATOM 0 HE3 TRP A 715 29.626 14.352 3.354 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 25.817 17.533 3.631 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 28.691 14.989 5.558 1.00 1.00 H new ATOM 0 HH2 TRP A 715 26.792 16.576 5.702 1.00 1.00 H new ATOM 488 N ALA A 716 32.444 15.686 0.734 1.00 1.00 N ATOM 489 CA ALA A 716 33.377 16.436 1.554 1.00 1.00 C ATOM 490 C ALA A 716 34.103 17.458 0.697 1.00 1.00 C ATOM 491 O ALA A 716 34.349 18.583 1.128 1.00 1.00 O ATOM 492 CB ALA A 716 34.392 15.489 2.197 1.00 1.00 C ATOM 0 H ALA A 716 32.633 14.685 0.684 1.00 1.00 H new ATOM 0 HA ALA A 716 32.824 16.949 2.341 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.087 16.063 2.810 1.00 1.00 H new ATOM 0 HB2 ALA A 716 33.869 14.765 2.822 1.00 1.00 H new ATOM 0 HB3 ALA A 716 34.944 14.964 1.418 1.00 1.00 H new ATOM 498 N LEU A 717 34.434 17.058 -0.527 1.00 1.00 N ATOM 499 CA LEU A 717 35.119 17.934 -1.446 1.00 1.00 C ATOM 500 C LEU A 717 34.227 19.122 -1.754 1.00 1.00 C ATOM 501 O LEU A 717 34.662 20.263 -1.704 1.00 1.00 O ATOM 502 CB LEU A 717 35.446 17.168 -2.736 1.00 1.00 C ATOM 503 CG LEU A 717 36.167 18.079 -3.733 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.461 18.612 -3.113 1.00 1.00 C ATOM 505 CD2 LEU A 717 36.504 17.282 -4.995 1.00 1.00 C ATOM 0 H LEU A 717 34.234 16.129 -0.898 1.00 1.00 H new ATOM 0 HA LEU A 717 36.049 18.288 -1.001 1.00 1.00 H new ATOM 0 HB2 LEU A 717 36.071 16.305 -2.505 1.00 1.00 H new ATOM 0 HB3 LEU A 717 34.528 16.786 -3.182 1.00 1.00 H new ATOM 0 HG LEU A 717 35.518 18.917 -3.986 1.00 1.00 H new ATOM 0 HD11 LEU A 717 37.968 19.259 -3.829 1.00 1.00 H new ATOM 0 HD12 LEU A 717 37.226 19.180 -2.213 1.00 1.00 H new ATOM 0 HD13 LEU A 717 38.112 17.777 -2.855 1.00 1.00 H new ATOM 0 HD21 LEU A 717 37.018 17.928 -5.707 1.00 1.00 H new ATOM 0 HD22 LEU A 717 37.150 16.444 -4.734 1.00 1.00 H new ATOM 0 HD23 LEU A 717 35.585 16.906 -5.444 1.00 1.00 H new ATOM 517 N LEU A 718 32.954 18.852 -2.026 1.00 1.00 N ATOM 518 CA LEU A 718 32.020 19.930 -2.298 1.00 1.00 C ATOM 519 C LEU A 718 31.879 20.803 -1.062 1.00 1.00 C ATOM 520 O LEU A 718 31.897 22.028 -1.150 1.00 1.00 O ATOM 521 CB LEU A 718 30.654 19.364 -2.694 1.00 1.00 C ATOM 522 CG LEU A 718 30.749 18.707 -4.076 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.456 17.944 -4.366 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.965 19.773 -5.160 1.00 1.00 C ATOM 0 H LEU A 718 32.555 17.914 -2.063 1.00 1.00 H new ATOM 0 HA LEU A 718 32.401 20.529 -3.125 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.324 18.634 -1.955 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.910 20.160 -2.709 1.00 1.00 H new ATOM 0 HG LEU A 718 31.595 18.019 -4.082 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.522 17.476 -5.348 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.309 17.175 -3.607 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.614 18.636 -4.349 1.00 1.00 H new ATOM 0 HD21 LEU A 718 31.031 19.292 -6.136 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.128 20.471 -5.155 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.890 20.314 -4.959 1.00 1.00 H new ATOM 536 N ILE A 719 31.770 20.162 0.097 1.00 1.00 N ATOM 537 CA ILE A 719 31.656 20.894 1.345 1.00 1.00 C ATOM 538 C ILE A 719 32.929 21.668 1.583 1.00 1.00 C ATOM 539 O ILE A 719 32.889 22.844 1.943 1.00 1.00 O ATOM 540 CB ILE A 719 31.416 19.945 2.518 1.00 1.00 C ATOM 541 CG1 ILE A 719 30.026 19.318 2.401 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.509 20.728 3.829 1.00 1.00 C ATOM 543 CD1 ILE A 719 29.905 18.164 3.397 1.00 1.00 C ATOM 0 H ILE A 719 31.759 19.147 0.194 1.00 1.00 H new ATOM 0 HA ILE A 719 30.807 21.574 1.272 1.00 1.00 H new ATOM 0 HB ILE A 719 32.169 19.157 2.504 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.259 20.067 2.600 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.862 18.956 1.386 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.338 20.054 4.668 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.500 21.174 3.917 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.755 21.515 3.837 1.00 1.00 H new ATOM 0 HD11 ILE A 719 28.915 17.715 3.316 1.00 1.00 H new ATOM 0 HD12 ILE A 719 30.663 17.412 3.177 1.00 1.00 H new ATOM 0 HD13 ILE A 719 30.051 18.540 4.410 1.00 1.00 H new ATOM 555 N THR A 720 34.067 21.017 1.356 1.00 1.00 N ATOM 556 CA THR A 720 35.328 21.716 1.538 1.00 1.00 C ATOM 557 C THR A 720 35.401 22.846 0.524 1.00 1.00 C ATOM 558 O THR A 720 35.818 23.956 0.851 1.00 1.00 O ATOM 559 CB THR A 720 36.520 20.779 1.345 1.00 1.00 C ATOM 560 OG1 THR A 720 36.486 20.244 0.036 1.00 1.00 O ATOM 561 CG2 THR A 720 36.456 19.645 2.371 1.00 1.00 C ATOM 0 H THR A 720 34.140 20.044 1.057 1.00 1.00 H new ATOM 0 HA THR A 720 35.372 22.104 2.556 1.00 1.00 H new ATOM 0 HB THR A 720 37.447 21.334 1.486 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.593 20.374 -0.347 1.00 1.00 H new ATOM 0 HG21 THR A 720 37.307 18.979 2.231 1.00 1.00 H new ATOM 0 HG22 THR A 720 36.484 20.063 3.377 1.00 1.00 H new ATOM 0 HG23 THR A 720 35.531 19.085 2.237 1.00 1.00 H new ATOM 569 N ILE A 721 34.965 22.570 -0.709 1.00 1.00 N ATOM 570 CA ILE A 721 34.974 23.624 -1.735 1.00 1.00 C ATOM 571 C ILE A 721 34.024 24.766 -1.380 1.00 1.00 C ATOM 572 O ILE A 721 34.367 25.940 -1.524 1.00 1.00 O ATOM 573 CB ILE A 721 34.634 23.082 -3.128 1.00 1.00 C ATOM 574 CG1 ILE A 721 35.784 22.214 -3.648 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.409 24.255 -4.085 1.00 1.00 C ATOM 576 CD1 ILE A 721 35.323 21.447 -4.888 1.00 1.00 C ATOM 0 H ILE A 721 34.614 21.663 -1.016 1.00 1.00 H new ATOM 0 HA ILE A 721 35.993 24.010 -1.760 1.00 1.00 H new ATOM 0 HB ILE A 721 33.730 22.476 -3.067 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.643 22.838 -3.892 1.00 1.00 H new ATOM 0 HG13 ILE A 721 36.106 21.517 -2.875 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.167 23.874 -5.077 1.00 1.00 H new ATOM 0 HG22 ILE A 721 33.585 24.869 -3.721 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.315 24.859 -4.139 1.00 1.00 H new ATOM 0 HD11 ILE A 721 36.141 20.829 -5.259 1.00 1.00 H new ATOM 0 HD12 ILE A 721 34.477 20.811 -4.629 1.00 1.00 H new ATOM 0 HD13 ILE A 721 35.022 22.153 -5.662 1.00 1.00 H new ATOM 588 N HIS A 722 32.832 24.410 -0.910 1.00 1.00 N ATOM 589 CA HIS A 722 31.842 25.414 -0.531 1.00 1.00 C ATOM 590 C HIS A 722 32.335 26.229 0.663 1.00 1.00 C ATOM 591 O HIS A 722 32.098 27.434 0.741 1.00 1.00 O ATOM 592 CB HIS A 722 30.505 24.752 -0.189 1.00 1.00 C ATOM 593 CG HIS A 722 29.799 24.352 -1.457 1.00 1.00 C ATOM 594 ND1 HIS A 722 29.912 23.084 -2.005 1.00 1.00 N ATOM 595 CD2 HIS A 722 28.968 25.049 -2.299 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.168 23.057 -3.125 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.570 24.229 -3.351 1.00 1.00 N ATOM 0 H HIS A 722 32.530 23.444 -0.783 1.00 1.00 H new ATOM 0 HA HIS A 722 31.697 26.082 -1.380 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.672 23.876 0.438 1.00 1.00 H new ATOM 0 HB3 HIS A 722 29.883 25.440 0.384 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.460 22.311 -1.627 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.668 26.078 -2.165 1.00 1.00 H new ATOM 0 HE1 HIS A 722 29.067 22.192 -3.764 1.00 1.00 H new