USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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 78:sc= 1.17 USER MOD Single : A 701 MET CE :methyl 156:sc= -0.156 (180deg=-1.07) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 87:sc= 0.482 USER MOD Single : A 722 HIS : no HE2:sc= 0.629 K(o=0.63,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.187 -7.138 -16.364 1.00 1.00 N ATOM 151 CA VAL A 695 34.372 -5.998 -15.953 1.00 1.00 C ATOM 152 C VAL A 695 33.441 -6.374 -14.801 1.00 1.00 C ATOM 153 O VAL A 695 33.301 -5.625 -13.836 1.00 1.00 O ATOM 154 CB VAL A 695 33.541 -5.501 -17.135 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.621 -4.371 -16.672 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.472 -4.983 -18.234 1.00 1.00 C ATOM 0 HA VAL A 695 35.042 -5.208 -15.614 1.00 1.00 H new ATOM 0 HB VAL A 695 32.940 -6.322 -17.526 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.028 -4.016 -17.515 1.00 1.00 H new ATOM 0 HG12 VAL A 695 31.957 -4.740 -15.891 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.222 -3.550 -16.280 1.00 1.00 H new ATOM 0 HG21 VAL A 695 33.878 -4.629 -19.077 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.074 -4.162 -17.844 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.127 -5.788 -18.565 1.00 1.00 H new ATOM 166 N VAL A 696 32.810 -7.537 -14.917 1.00 1.00 N ATOM 167 CA VAL A 696 31.885 -8.015 -13.894 1.00 1.00 C ATOM 168 C VAL A 696 32.615 -8.339 -12.596 1.00 1.00 C ATOM 169 O VAL A 696 32.134 -8.005 -11.511 1.00 1.00 O ATOM 170 CB VAL A 696 31.163 -9.273 -14.394 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.319 -9.860 -13.263 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.254 -8.926 -15.579 1.00 1.00 C ATOM 0 H VAL A 696 32.922 -8.168 -15.711 1.00 1.00 H new ATOM 0 HA VAL A 696 31.163 -7.222 -13.697 1.00 1.00 H new ATOM 0 HB VAL A 696 31.906 -10.002 -14.717 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.806 -10.754 -13.618 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.965 -10.121 -12.425 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.583 -9.124 -12.938 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.747 -9.827 -15.925 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.513 -8.190 -15.266 1.00 1.00 H new ATOM 0 HG23 VAL A 696 30.855 -8.514 -16.390 1.00 1.00 H new ATOM 182 N LEU A 697 33.767 -8.992 -12.700 1.00 1.00 N ATOM 183 CA LEU A 697 34.522 -9.345 -11.504 1.00 1.00 C ATOM 184 C LEU A 697 34.954 -8.087 -10.739 1.00 1.00 C ATOM 185 O LEU A 697 34.840 -8.036 -9.514 1.00 1.00 O ATOM 186 CB LEU A 697 35.755 -10.171 -11.899 1.00 1.00 C ATOM 187 CG LEU A 697 36.561 -10.566 -10.655 1.00 1.00 C ATOM 188 CD1 LEU A 697 35.690 -11.402 -9.717 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.777 -11.393 -11.079 1.00 1.00 C ATOM 0 H LEU A 697 34.192 -9.283 -13.581 1.00 1.00 H new ATOM 0 HA LEU A 697 33.882 -9.937 -10.850 1.00 1.00 H new ATOM 0 HB2 LEU A 697 35.443 -11.067 -12.436 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.383 -9.595 -12.578 1.00 1.00 H new ATOM 0 HG LEU A 697 36.888 -9.663 -10.139 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.267 -11.680 -8.835 1.00 1.00 H new ATOM 0 HD12 LEU A 697 34.820 -10.820 -9.413 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.360 -12.303 -10.234 1.00 1.00 H new ATOM 0 HD21 LEU A 697 38.351 -11.675 -10.196 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.443 -12.292 -11.597 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.404 -10.802 -11.746 1.00 1.00 H new ATOM 201 N LEU A 698 35.452 -7.078 -11.452 1.00 1.00 N ATOM 202 CA LEU A 698 35.892 -5.844 -10.797 1.00 1.00 C ATOM 203 C LEU A 698 34.718 -5.127 -10.142 1.00 1.00 C ATOM 204 O LEU A 698 34.832 -4.610 -9.032 1.00 1.00 O ATOM 205 CB LEU A 698 36.550 -4.909 -11.816 1.00 1.00 C ATOM 206 CG LEU A 698 37.897 -5.494 -12.258 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.439 -4.692 -13.441 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.904 -5.442 -11.100 1.00 1.00 C ATOM 0 H LEU A 698 35.561 -7.087 -12.466 1.00 1.00 H new ATOM 0 HA LEU A 698 36.615 -6.113 -10.027 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.898 -4.779 -12.680 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.697 -3.922 -11.377 1.00 1.00 H new ATOM 0 HG LEU A 698 37.751 -6.533 -12.555 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.396 -5.108 -13.755 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.732 -4.743 -14.269 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.575 -3.652 -13.144 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.856 -5.860 -11.427 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.049 -4.407 -10.790 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.522 -6.022 -10.260 1.00 1.00 H new ATOM 220 N SER A 699 33.596 -5.088 -10.845 1.00 1.00 N ATOM 221 CA SER A 699 32.417 -4.413 -10.319 1.00 1.00 C ATOM 222 C SER A 699 31.998 -5.015 -8.980 1.00 1.00 C ATOM 223 O SER A 699 31.730 -4.285 -8.023 1.00 1.00 O ATOM 224 CB SER A 699 31.265 -4.534 -11.314 1.00 1.00 C ATOM 225 OG SER A 699 31.609 -3.862 -12.520 1.00 1.00 O ATOM 0 H SER A 699 33.476 -5.508 -11.767 1.00 1.00 H new ATOM 0 HA SER A 699 32.663 -3.362 -10.167 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.054 -5.584 -11.517 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.358 -4.103 -10.891 1.00 1.00 H new ATOM 0 HG SER A 699 32.213 -4.425 -13.047 1.00 1.00 H new ATOM 231 N VAL A 700 31.955 -6.342 -8.905 1.00 1.00 N ATOM 232 CA VAL A 700 31.580 -7.007 -7.658 1.00 1.00 C ATOM 233 C VAL A 700 32.595 -6.665 -6.569 1.00 1.00 C ATOM 234 O VAL A 700 32.227 -6.340 -5.440 1.00 1.00 O ATOM 235 CB VAL A 700 31.544 -8.524 -7.857 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.346 -9.212 -6.503 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.384 -8.898 -8.784 1.00 1.00 C ATOM 0 H VAL A 700 32.171 -6.971 -9.678 1.00 1.00 H new ATOM 0 HA VAL A 700 30.590 -6.662 -7.360 1.00 1.00 H new ATOM 0 HB VAL A 700 32.485 -8.848 -8.302 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.320 -10.293 -6.644 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.170 -8.952 -5.839 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.406 -8.881 -6.061 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.363 -9.979 -8.922 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.444 -8.570 -8.341 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.519 -8.411 -9.750 1.00 1.00 H new ATOM 247 N MET A 701 33.875 -6.753 -6.917 1.00 1.00 N ATOM 248 CA MET A 701 34.938 -6.460 -5.960 1.00 1.00 C ATOM 249 C MET A 701 34.869 -5.014 -5.487 1.00 1.00 C ATOM 250 O MET A 701 35.104 -4.726 -4.313 1.00 1.00 O ATOM 251 CB MET A 701 36.308 -6.722 -6.594 1.00 1.00 C ATOM 252 CG MET A 701 36.595 -8.225 -6.585 1.00 1.00 C ATOM 253 SD MET A 701 38.170 -8.556 -7.419 1.00 1.00 S ATOM 254 CE MET A 701 39.259 -7.742 -6.221 1.00 1.00 C ATOM 0 H MET A 701 34.200 -7.022 -7.846 1.00 1.00 H new ATOM 0 HA MET A 701 34.801 -7.115 -5.100 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.326 -6.344 -7.616 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.083 -6.190 -6.043 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.633 -8.591 -5.559 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.789 -8.761 -7.085 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.260 -8.168 -6.291 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.304 -6.674 -6.437 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.870 -7.893 -5.214 1.00 1.00 H new ATOM 264 N GLY A 702 34.539 -4.108 -6.401 1.00 1.00 N ATOM 265 CA GLY A 702 34.438 -2.700 -6.053 1.00 1.00 C ATOM 266 C GLY A 702 33.360 -2.494 -4.997 1.00 1.00 C ATOM 267 O GLY A 702 33.560 -1.776 -4.020 1.00 1.00 O ATOM 0 H GLY A 702 34.339 -4.322 -7.378 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.397 -2.341 -5.679 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.203 -2.114 -6.942 1.00 1.00 H new ATOM 271 N ALA A 703 32.216 -3.125 -5.218 1.00 1.00 N ATOM 272 CA ALA A 703 31.089 -3.007 -4.297 1.00 1.00 C ATOM 273 C ALA A 703 31.468 -3.449 -2.887 1.00 1.00 C ATOM 274 O ALA A 703 31.054 -2.838 -1.902 1.00 1.00 O ATOM 275 CB ALA A 703 29.931 -3.863 -4.802 1.00 1.00 C ATOM 0 H ALA A 703 32.041 -3.724 -6.025 1.00 1.00 H new ATOM 0 HA ALA A 703 30.795 -1.958 -4.255 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.088 -3.777 -4.116 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.630 -3.520 -5.792 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.247 -4.905 -4.859 1.00 1.00 H new ATOM 281 N ILE A 704 32.246 -4.519 -2.795 1.00 1.00 N ATOM 282 CA ILE A 704 32.653 -5.025 -1.488 1.00 1.00 C ATOM 283 C ILE A 704 33.515 -4.001 -0.762 1.00 1.00 C ATOM 284 O ILE A 704 33.364 -3.787 0.436 1.00 1.00 O ATOM 285 CB ILE A 704 33.430 -6.338 -1.641 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.484 -7.417 -2.174 1.00 1.00 C ATOM 287 CG2 ILE A 704 33.977 -6.768 -0.272 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.287 -8.629 -2.654 1.00 1.00 C ATOM 0 H ILE A 704 32.603 -5.046 -3.592 1.00 1.00 H new ATOM 0 HA ILE A 704 31.754 -5.210 -0.901 1.00 1.00 H new ATOM 0 HB ILE A 704 34.259 -6.199 -2.335 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.787 -7.719 -1.392 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.889 -7.017 -2.995 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.530 -7.701 -0.378 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.641 -5.995 0.114 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.149 -6.914 0.421 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.605 -9.391 -3.031 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.966 -8.323 -3.450 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.862 -9.037 -1.823 1.00 1.00 H new ATOM 300 N LEU A 705 34.444 -3.396 -1.480 1.00 1.00 N ATOM 301 CA LEU A 705 35.341 -2.423 -0.872 1.00 1.00 C ATOM 302 C LEU A 705 34.589 -1.190 -0.362 1.00 1.00 C ATOM 303 O LEU A 705 34.862 -0.707 0.732 1.00 1.00 O ATOM 304 CB LEU A 705 36.394 -1.994 -1.888 1.00 1.00 C ATOM 305 CG LEU A 705 37.318 -3.178 -2.192 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.188 -2.836 -3.397 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.221 -3.487 -0.985 1.00 1.00 C ATOM 0 H LEU A 705 34.599 -3.557 -2.475 1.00 1.00 H new ATOM 0 HA LEU A 705 35.816 -2.900 -0.015 1.00 1.00 H new ATOM 0 HB2 LEU A 705 35.913 -1.649 -2.803 1.00 1.00 H new ATOM 0 HB3 LEU A 705 36.973 -1.157 -1.497 1.00 1.00 H new ATOM 0 HG LEU A 705 36.707 -4.055 -2.404 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.848 -3.674 -3.619 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.552 -2.636 -4.260 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.786 -1.952 -3.175 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.869 -4.331 -1.222 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.832 -2.614 -0.755 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.603 -3.735 -0.122 1.00 1.00 H new ATOM 319 N LEU A 706 33.653 -0.679 -1.158 1.00 1.00 N ATOM 320 CA LEU A 706 32.898 0.507 -0.754 1.00 1.00 C ATOM 321 C LEU A 706 32.020 0.252 0.467 1.00 1.00 C ATOM 322 O LEU A 706 31.925 1.108 1.349 1.00 1.00 O ATOM 323 CB LEU A 706 32.027 1.016 -1.904 1.00 1.00 C ATOM 324 CG LEU A 706 32.812 2.031 -2.743 1.00 1.00 C ATOM 325 CD1 LEU A 706 34.138 1.424 -3.200 1.00 1.00 C ATOM 326 CD2 LEU A 706 31.984 2.424 -3.968 1.00 1.00 C ATOM 0 H LEU A 706 33.401 -1.058 -2.071 1.00 1.00 H new ATOM 0 HA LEU A 706 33.636 1.264 -0.487 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.711 0.181 -2.529 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.123 1.479 -1.509 1.00 1.00 H new ATOM 0 HG LEU A 706 33.016 2.913 -2.136 1.00 1.00 H new ATOM 0 HD11 LEU A 706 34.687 2.154 -3.795 1.00 1.00 H new ATOM 0 HD12 LEU A 706 34.731 1.147 -2.328 1.00 1.00 H new ATOM 0 HD13 LEU A 706 33.944 0.537 -3.803 1.00 1.00 H new ATOM 0 HD21 LEU A 706 32.540 3.146 -4.567 1.00 1.00 H new ATOM 0 HD22 LEU A 706 31.778 1.537 -4.568 1.00 1.00 H new ATOM 0 HD23 LEU A 706 31.043 2.869 -3.644 1.00 1.00 H new ATOM 338 N ILE A 707 31.381 -0.913 0.533 1.00 1.00 N ATOM 339 CA ILE A 707 30.532 -1.210 1.681 1.00 1.00 C ATOM 340 C ILE A 707 31.395 -1.440 2.921 1.00 1.00 C ATOM 341 O ILE A 707 31.051 -1.001 4.018 1.00 1.00 O ATOM 342 CB ILE A 707 29.617 -2.422 1.410 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.323 -2.262 2.218 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.307 -3.725 1.820 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.401 -3.462 1.984 1.00 1.00 C ATOM 0 H ILE A 707 31.432 -1.647 -0.173 1.00 1.00 H new ATOM 0 HA ILE A 707 29.883 -0.352 1.858 1.00 1.00 H new ATOM 0 HB ILE A 707 29.397 -2.464 0.343 1.00 1.00 H new ATOM 0 HG12 ILE A 707 28.557 -2.175 3.279 1.00 1.00 H new ATOM 0 HG13 ILE A 707 27.816 -1.342 1.927 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.644 -4.566 1.620 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.227 -3.845 1.249 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.542 -3.693 2.884 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.486 -3.336 2.563 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.154 -3.530 0.925 1.00 1.00 H new ATOM 0 HD13 ILE A 707 27.906 -4.376 2.298 1.00 1.00 H new ATOM 357 N GLY A 708 32.522 -2.125 2.731 1.00 1.00 N ATOM 358 CA GLY A 708 33.425 -2.391 3.844 1.00 1.00 C ATOM 359 C GLY A 708 33.911 -1.087 4.463 1.00 1.00 C ATOM 360 O GLY A 708 33.944 -0.945 5.684 1.00 1.00 O ATOM 0 H GLY A 708 32.826 -2.499 1.832 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.915 -2.990 4.598 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.277 -2.975 3.496 1.00 1.00 H new ATOM 364 N LEU A 709 34.282 -0.134 3.618 1.00 1.00 N ATOM 365 CA LEU A 709 34.756 1.150 4.115 1.00 1.00 C ATOM 366 C LEU A 709 33.648 1.855 4.892 1.00 1.00 C ATOM 367 O LEU A 709 33.891 2.432 5.953 1.00 1.00 O ATOM 368 CB LEU A 709 35.211 2.034 2.949 1.00 1.00 C ATOM 369 CG LEU A 709 36.510 1.481 2.347 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.861 2.270 1.087 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.662 1.609 3.351 1.00 1.00 C ATOM 0 H LEU A 709 34.265 -0.223 2.602 1.00 1.00 H new ATOM 0 HA LEU A 709 35.602 0.974 4.780 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.434 2.072 2.186 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.367 3.056 3.296 1.00 1.00 H new ATOM 0 HG LEU A 709 36.362 0.429 2.104 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.783 1.879 0.658 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.054 2.174 0.361 1.00 1.00 H new ATOM 0 HD13 LEU A 709 36.997 3.321 1.342 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.576 1.212 2.909 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.808 2.659 3.605 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.422 1.047 4.254 1.00 1.00 H new ATOM 383 N ALA A 710 32.435 1.811 4.358 1.00 1.00 N ATOM 384 CA ALA A 710 31.305 2.457 5.019 1.00 1.00 C ATOM 385 C ALA A 710 31.104 1.903 6.431 1.00 1.00 C ATOM 386 O ALA A 710 30.853 2.654 7.370 1.00 1.00 O ATOM 387 CB ALA A 710 30.032 2.216 4.209 1.00 1.00 C ATOM 0 H ALA A 710 32.208 1.342 3.481 1.00 1.00 H new ATOM 0 HA ALA A 710 31.516 3.524 5.086 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.189 2.699 4.704 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.153 2.632 3.209 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.845 1.145 4.136 1.00 1.00 H new ATOM 393 N ALA A 711 31.210 0.583 6.561 1.00 1.00 N ATOM 394 CA ALA A 711 31.020 -0.062 7.859 1.00 1.00 C ATOM 395 C ALA A 711 32.090 0.369 8.854 1.00 1.00 C ATOM 396 O ALA A 711 31.796 0.621 10.024 1.00 1.00 O ATOM 397 CB ALA A 711 31.065 -1.581 7.683 1.00 1.00 C ATOM 0 H ALA A 711 31.424 -0.055 5.794 1.00 1.00 H new ATOM 0 HA ALA A 711 30.050 0.241 8.253 1.00 1.00 H new ATOM 0 HB1 ALA A 711 30.924 -2.064 8.650 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.272 -1.892 7.003 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.031 -1.871 7.271 1.00 1.00 H new ATOM 403 N LEU A 712 33.328 0.448 8.391 1.00 1.00 N ATOM 404 CA LEU A 712 34.427 0.840 9.262 1.00 1.00 C ATOM 405 C LEU A 712 34.246 2.271 9.761 1.00 1.00 C ATOM 406 O LEU A 712 34.499 2.562 10.931 1.00 1.00 O ATOM 407 CB LEU A 712 35.759 0.717 8.514 1.00 1.00 C ATOM 408 CG LEU A 712 36.058 -0.761 8.237 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.302 -0.876 7.353 1.00 1.00 C ATOM 410 CD2 LEU A 712 36.300 -1.511 9.554 1.00 1.00 C ATOM 0 H LEU A 712 33.596 0.248 7.427 1.00 1.00 H new ATOM 0 HA LEU A 712 34.432 0.173 10.124 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.714 1.271 7.577 1.00 1.00 H new ATOM 0 HB3 LEU A 712 36.562 1.156 9.106 1.00 1.00 H new ATOM 0 HG LEU A 712 35.202 -1.203 7.728 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.513 -1.927 7.157 1.00 1.00 H new ATOM 0 HD12 LEU A 712 37.127 -0.359 6.409 1.00 1.00 H new ATOM 0 HD13 LEU A 712 38.153 -0.424 7.862 1.00 1.00 H new ATOM 0 HD21 LEU A 712 36.511 -2.559 9.342 1.00 1.00 H new ATOM 0 HD22 LEU A 712 37.149 -1.068 10.074 1.00 1.00 H new ATOM 0 HD23 LEU A 712 35.412 -1.439 10.182 1.00 1.00 H new ATOM 422 N LEU A 713 33.799 3.161 8.881 1.00 1.00 N ATOM 423 CA LEU A 713 33.582 4.556 9.253 1.00 1.00 C ATOM 424 C LEU A 713 32.411 4.705 10.227 1.00 1.00 C ATOM 425 O LEU A 713 32.486 5.469 11.189 1.00 1.00 O ATOM 426 CB LEU A 713 33.323 5.390 7.993 1.00 1.00 C ATOM 427 CG LEU A 713 34.618 5.514 7.174 1.00 1.00 C ATOM 428 CD1 LEU A 713 34.308 6.158 5.823 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.643 6.380 7.922 1.00 1.00 C ATOM 0 H LEU A 713 33.580 2.943 7.909 1.00 1.00 H new ATOM 0 HA LEU A 713 34.480 4.915 9.756 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.544 4.923 7.390 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.961 6.380 8.270 1.00 1.00 H new ATOM 0 HG LEU A 713 35.034 4.518 7.024 1.00 1.00 H new ATOM 0 HD11 LEU A 713 35.226 6.246 5.243 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.593 5.539 5.280 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.883 7.149 5.981 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.555 6.458 7.329 1.00 1.00 H new ATOM 0 HD22 LEU A 713 35.229 7.375 8.084 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.874 5.922 8.884 1.00 1.00 H new ATOM 441 N ILE A 714 31.337 3.961 9.984 1.00 1.00 N ATOM 442 CA ILE A 714 30.177 4.030 10.874 1.00 1.00 C ATOM 443 C ILE A 714 30.569 3.580 12.275 1.00 1.00 C ATOM 444 O ILE A 714 30.179 4.195 13.267 1.00 1.00 O ATOM 445 CB ILE A 714 29.042 3.145 10.359 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.464 3.744 9.075 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.947 3.062 11.424 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.565 2.714 8.390 1.00 1.00 C ATOM 0 H ILE A 714 31.242 3.317 9.199 1.00 1.00 H new ATOM 0 HA ILE A 714 29.832 5.064 10.902 1.00 1.00 H new ATOM 0 HB ILE A 714 29.425 2.146 10.148 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.894 4.644 9.306 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.271 4.041 8.405 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.135 2.432 11.062 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.360 2.633 12.337 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.566 4.062 11.632 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.154 3.141 7.475 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.149 1.827 8.145 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.751 2.439 9.060 1.00 1.00 H new ATOM 460 N TRP A 715 31.344 2.506 12.343 1.00 1.00 N ATOM 461 CA TRP A 715 31.785 1.982 13.630 1.00 1.00 C ATOM 462 C TRP A 715 32.475 3.093 14.429 1.00 1.00 C ATOM 463 O TRP A 715 32.229 3.261 15.622 1.00 1.00 O ATOM 464 CB TRP A 715 32.755 0.816 13.382 1.00 1.00 C ATOM 465 CG TRP A 715 33.177 0.148 14.662 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.648 0.356 15.897 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.218 -0.859 14.838 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.307 -0.449 16.808 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.279 -1.218 16.205 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.110 -1.489 13.950 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.190 -2.165 16.674 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.027 -2.443 14.419 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.067 -2.781 15.777 1.00 1.00 C ATOM 0 H TRP A 715 31.678 1.985 11.532 1.00 1.00 H new ATOM 0 HA TRP A 715 30.930 1.625 14.204 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.280 0.082 12.730 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.637 1.184 12.858 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.844 1.039 16.129 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.099 -0.471 17.806 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.089 -1.237 12.900 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.217 -2.420 17.723 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.706 -2.919 13.728 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.774 -3.516 16.131 1.00 1.00 H new ATOM 484 N LYS A 716 33.349 3.838 13.765 1.00 1.00 N ATOM 485 CA LYS A 716 34.092 4.913 14.419 1.00 1.00 C ATOM 486 C LYS A 716 33.157 5.963 15.028 1.00 1.00 C ATOM 487 O LYS A 716 33.391 6.435 16.143 1.00 1.00 O ATOM 488 CB LYS A 716 35.024 5.564 13.378 1.00 1.00 C ATOM 489 CG LYS A 716 35.791 6.816 13.892 1.00 1.00 C ATOM 490 CD LYS A 716 36.973 6.499 14.842 1.00 1.00 C ATOM 491 CE LYS A 716 36.519 6.107 16.253 1.00 1.00 C ATOM 492 NZ LYS A 716 37.689 6.192 17.171 1.00 1.00 N ATOM 0 H LYS A 716 33.562 3.720 12.775 1.00 1.00 H new ATOM 0 HA LYS A 716 34.673 4.492 15.239 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.749 4.822 13.043 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.433 5.848 12.507 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.170 7.372 13.034 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.089 7.469 14.411 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.565 5.688 14.418 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.625 7.370 14.905 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.723 6.770 16.592 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.112 5.096 16.252 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.395 5.928 18.133 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.433 5.542 16.846 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.057 7.165 17.176 1.00 1.00 H new ATOM 506 N LEU A 717 32.122 6.343 14.295 1.00 1.00 N ATOM 507 CA LEU A 717 31.201 7.364 14.793 1.00 1.00 C ATOM 508 C LEU A 717 30.511 6.920 16.086 1.00 1.00 C ATOM 509 O LEU A 717 30.396 7.701 17.030 1.00 1.00 O ATOM 510 CB LEU A 717 30.139 7.690 13.733 1.00 1.00 C ATOM 511 CG LEU A 717 30.641 8.786 12.774 1.00 1.00 C ATOM 512 CD1 LEU A 717 31.787 8.263 11.907 1.00 1.00 C ATOM 513 CD2 LEU A 717 29.499 9.213 11.853 1.00 1.00 C ATOM 0 H LEU A 717 31.897 5.972 13.372 1.00 1.00 H new ATOM 0 HA LEU A 717 31.790 8.256 15.007 1.00 1.00 H new ATOM 0 HB2 LEU A 717 29.895 6.790 13.168 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.221 8.019 14.220 1.00 1.00 H new ATOM 0 HG LEU A 717 30.993 9.628 13.369 1.00 1.00 H new ATOM 0 HD11 LEU A 717 32.126 9.053 11.237 1.00 1.00 H new ATOM 0 HD12 LEU A 717 32.613 7.949 12.546 1.00 1.00 H new ATOM 0 HD13 LEU A 717 31.440 7.413 11.319 1.00 1.00 H new ATOM 0 HD21 LEU A 717 29.851 9.989 11.173 1.00 1.00 H new ATOM 0 HD22 LEU A 717 29.155 8.354 11.277 1.00 1.00 H new ATOM 0 HD23 LEU A 717 28.675 9.602 12.451 1.00 1.00 H new ATOM 525 N LEU A 718 30.073 5.666 16.143 1.00 1.00 N ATOM 526 CA LEU A 718 29.426 5.159 17.354 1.00 1.00 C ATOM 527 C LEU A 718 30.413 5.086 18.513 1.00 1.00 C ATOM 528 O LEU A 718 30.067 5.399 19.642 1.00 1.00 O ATOM 529 CB LEU A 718 28.807 3.783 17.107 1.00 1.00 C ATOM 530 CG LEU A 718 27.405 3.962 16.522 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.500 4.740 15.211 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.778 2.589 16.261 1.00 1.00 C ATOM 0 H LEU A 718 30.151 4.991 15.382 1.00 1.00 H new ATOM 0 HA LEU A 718 28.632 5.857 17.619 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.430 3.208 16.422 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.756 3.221 18.039 1.00 1.00 H new ATOM 0 HG LEU A 718 26.783 4.512 17.228 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.502 4.869 14.791 1.00 1.00 H new ATOM 0 HD12 LEU A 718 27.944 5.718 15.399 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.122 4.189 14.505 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.779 2.718 15.844 1.00 1.00 H new ATOM 0 HD22 LEU A 718 27.397 2.035 15.555 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.711 2.035 17.198 1.00 1.00 H new ATOM 544 N ILE A 719 31.636 4.670 18.252 1.00 1.00 N ATOM 545 CA ILE A 719 32.618 4.574 19.321 1.00 1.00 C ATOM 546 C ILE A 719 32.869 5.946 19.932 1.00 1.00 C ATOM 547 O ILE A 719 32.989 6.089 21.148 1.00 1.00 O ATOM 548 CB ILE A 719 33.925 4.001 18.772 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.693 2.548 18.360 1.00 1.00 C ATOM 550 CG2 ILE A 719 35.008 4.059 19.855 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.885 2.044 17.547 1.00 1.00 C ATOM 0 H ILE A 719 31.972 4.397 17.329 1.00 1.00 H new ATOM 0 HA ILE A 719 32.232 3.911 20.096 1.00 1.00 H new ATOM 0 HB ILE A 719 34.250 4.584 17.910 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.556 1.927 19.245 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.780 2.469 17.771 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.939 3.650 19.461 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.166 5.094 20.157 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.691 3.474 20.718 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.715 1.008 17.256 1.00 1.00 H new ATOM 0 HD12 ILE A 719 35.002 2.658 16.654 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.790 2.107 18.151 1.00 1.00 H new ATOM 563 N THR A 720 32.955 6.948 19.067 1.00 1.00 N ATOM 564 CA THR A 720 33.199 8.322 19.488 1.00 1.00 C ATOM 565 C THR A 720 32.068 8.888 20.348 1.00 1.00 C ATOM 566 O THR A 720 32.318 9.594 21.325 1.00 1.00 O ATOM 567 CB THR A 720 33.359 9.215 18.262 1.00 1.00 C ATOM 568 OG1 THR A 720 34.472 8.778 17.495 1.00 1.00 O ATOM 569 CG2 THR A 720 33.578 10.656 18.719 1.00 1.00 C ATOM 0 H THR A 720 32.858 6.833 18.058 1.00 1.00 H new ATOM 0 HA THR A 720 34.108 8.307 20.089 1.00 1.00 H new ATOM 0 HB THR A 720 32.461 9.160 17.647 1.00 1.00 H new ATOM 0 HG1 THR A 720 34.185 8.080 16.870 1.00 1.00 H new ATOM 0 HG21 THR A 720 33.693 11.301 17.848 1.00 1.00 H new ATOM 0 HG22 THR A 720 32.720 10.987 19.304 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.478 10.711 19.332 1.00 1.00 H new ATOM 577 N ILE A 721 30.827 8.623 19.950 1.00 1.00 N ATOM 578 CA ILE A 721 29.672 9.165 20.662 1.00 1.00 C ATOM 579 C ILE A 721 29.539 8.595 22.072 1.00 1.00 C ATOM 580 O ILE A 721 29.084 9.289 22.980 1.00 1.00 O ATOM 581 CB ILE A 721 28.389 8.908 19.866 1.00 1.00 C ATOM 582 CG1 ILE A 721 27.399 10.039 20.145 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.764 7.575 20.286 1.00 1.00 C ATOM 584 CD1 ILE A 721 26.063 9.737 19.464 1.00 1.00 C ATOM 0 H ILE A 721 30.595 8.041 19.145 1.00 1.00 H new ATOM 0 HA ILE A 721 29.830 10.239 20.760 1.00 1.00 H new ATOM 0 HB ILE A 721 28.626 8.868 18.803 1.00 1.00 H new ATOM 0 HG12 ILE A 721 27.253 10.150 21.219 1.00 1.00 H new ATOM 0 HG13 ILE A 721 27.799 10.984 19.778 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.853 7.404 19.713 1.00 1.00 H new ATOM 0 HG22 ILE A 721 28.470 6.766 20.096 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.524 7.604 21.349 1.00 1.00 H new ATOM 0 HD11 ILE A 721 25.361 10.546 19.666 1.00 1.00 H new ATOM 0 HD12 ILE A 721 26.215 9.648 18.388 1.00 1.00 H new ATOM 0 HD13 ILE A 721 25.660 8.801 19.852 1.00 1.00 H new ATOM 596 N HIS A 722 29.947 7.348 22.266 1.00 1.00 N ATOM 597 CA HIS A 722 29.860 6.761 23.597 1.00 1.00 C ATOM 598 C HIS A 722 30.633 7.632 24.590 1.00 1.00 C ATOM 599 O HIS A 722 30.137 7.938 25.675 1.00 1.00 O ATOM 600 CB HIS A 722 30.403 5.329 23.584 1.00 1.00 C ATOM 601 CG HIS A 722 29.377 4.415 22.963 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.135 4.383 21.598 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.509 3.505 23.514 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.154 3.486 21.377 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.737 2.923 22.511 1.00 1.00 N ATOM 0 H HIS A 722 30.330 6.739 21.543 1.00 1.00 H new ATOM 0 HA HIS A 722 28.816 6.719 23.907 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.335 5.286 23.020 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.630 5.004 24.599 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.613 4.938 20.889 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.436 3.275 24.567 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.755 3.252 20.401 1.00 1.00 H new