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 77:sc= 0.877 USER MOD Single : A 701 MET CE :methyl 155:sc= -0.206 (180deg=-1.25) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 76:sc=-0.00249 USER MOD Single : A 722 HIS : no HE2:sc= 0.663 K(o=0.66,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.459 -7.121 -16.339 1.00 1.00 N ATOM 151 CA VAL A 695 34.692 -5.938 -15.943 1.00 1.00 C ATOM 152 C VAL A 695 33.728 -6.293 -14.815 1.00 1.00 C ATOM 153 O VAL A 695 33.561 -5.534 -13.860 1.00 1.00 O ATOM 154 CB VAL A 695 33.907 -5.390 -17.137 1.00 1.00 C ATOM 155 CG1 VAL A 695 33.036 -4.217 -16.687 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.876 -4.898 -18.211 1.00 1.00 C ATOM 0 HA VAL A 695 35.387 -5.174 -15.595 1.00 1.00 H new ATOM 0 HB VAL A 695 33.280 -6.185 -17.541 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.479 -3.829 -17.540 1.00 1.00 H new ATOM 0 HG12 VAL A 695 32.338 -4.555 -15.921 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.669 -3.429 -16.279 1.00 1.00 H new ATOM 0 HG21 VAL A 695 34.312 -4.509 -19.059 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.504 -4.108 -17.800 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.504 -5.726 -18.542 1.00 1.00 H new ATOM 166 N VAL A 696 33.089 -7.451 -14.948 1.00 1.00 N ATOM 167 CA VAL A 696 32.126 -7.921 -13.956 1.00 1.00 C ATOM 168 C VAL A 696 32.798 -8.227 -12.619 1.00 1.00 C ATOM 169 O VAL A 696 32.283 -7.858 -11.563 1.00 1.00 O ATOM 170 CB VAL A 696 31.446 -9.198 -14.467 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.543 -9.774 -13.373 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.604 -8.888 -15.708 1.00 1.00 C ATOM 0 H VAL A 696 33.221 -8.084 -15.737 1.00 1.00 H new ATOM 0 HA VAL A 696 31.394 -7.128 -13.803 1.00 1.00 H new ATOM 0 HB VAL A 696 32.215 -9.925 -14.729 1.00 1.00 H new ATOM 0 HG11 VAL A 696 30.061 -10.681 -13.739 1.00 1.00 H new ATOM 0 HG12 VAL A 696 31.142 -10.011 -12.494 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.782 -9.041 -13.106 1.00 1.00 H new ATOM 0 HG21 VAL A 696 30.127 -9.802 -16.061 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.839 -8.154 -15.455 1.00 1.00 H new ATOM 0 HG23 VAL A 696 31.246 -8.487 -16.493 1.00 1.00 H new ATOM 182 N LEU A 697 33.938 -8.909 -12.670 1.00 1.00 N ATOM 183 CA LEU A 697 34.644 -9.249 -11.436 1.00 1.00 C ATOM 184 C LEU A 697 35.056 -7.977 -10.697 1.00 1.00 C ATOM 185 O LEU A 697 34.905 -7.888 -9.477 1.00 1.00 O ATOM 186 CB LEU A 697 35.888 -10.092 -11.746 1.00 1.00 C ATOM 187 CG LEU A 697 35.484 -11.481 -12.263 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.738 -12.249 -12.685 1.00 1.00 C ATOM 189 CD2 LEU A 697 34.765 -12.272 -11.168 1.00 1.00 C ATOM 0 H LEU A 697 34.385 -9.231 -13.528 1.00 1.00 H new ATOM 0 HA LEU A 697 33.972 -9.829 -10.803 1.00 1.00 H new ATOM 0 HB2 LEU A 697 36.501 -9.585 -12.491 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.497 -10.195 -10.848 1.00 1.00 H new ATOM 0 HG LEU A 697 34.813 -11.355 -13.113 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.454 -13.235 -13.052 1.00 1.00 H new ATOM 0 HD12 LEU A 697 37.251 -11.701 -13.475 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.403 -12.358 -11.828 1.00 1.00 H new ATOM 0 HD21 LEU A 697 34.486 -13.253 -11.552 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.428 -12.392 -10.311 1.00 1.00 H new ATOM 0 HD23 LEU A 697 33.868 -11.734 -10.860 1.00 1.00 H new ATOM 201 N LEU A 698 35.562 -6.985 -11.432 1.00 1.00 N ATOM 202 CA LEU A 698 35.971 -5.724 -10.815 1.00 1.00 C ATOM 203 C LEU A 698 34.773 -5.033 -10.180 1.00 1.00 C ATOM 204 O LEU A 698 34.858 -4.518 -9.068 1.00 1.00 O ATOM 205 CB LEU A 698 36.586 -4.786 -11.865 1.00 1.00 C ATOM 206 CG LEU A 698 37.972 -5.295 -12.285 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.475 -4.489 -13.487 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.968 -5.139 -11.127 1.00 1.00 C ATOM 0 H LEU A 698 35.697 -7.029 -12.442 1.00 1.00 H new ATOM 0 HA LEU A 698 36.713 -5.949 -10.049 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.933 -4.726 -12.736 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.669 -3.778 -11.459 1.00 1.00 H new ATOM 0 HG LEU A 698 37.891 -6.349 -12.552 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.459 -4.853 -13.783 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.780 -4.605 -14.319 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.544 -3.436 -13.216 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.947 -5.504 -11.438 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.043 -4.087 -10.851 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.622 -5.715 -10.269 1.00 1.00 H new ATOM 220 N SER A 699 33.661 -5.016 -10.902 1.00 1.00 N ATOM 221 CA SER A 699 32.464 -4.365 -10.392 1.00 1.00 C ATOM 222 C SER A 699 32.018 -4.990 -9.070 1.00 1.00 C ATOM 223 O SER A 699 31.732 -4.277 -8.109 1.00 1.00 O ATOM 224 CB SER A 699 31.339 -4.481 -11.420 1.00 1.00 C ATOM 225 OG SER A 699 31.704 -3.771 -12.597 1.00 1.00 O ATOM 0 H SER A 699 33.563 -5.437 -11.826 1.00 1.00 H new ATOM 0 HA SER A 699 32.695 -3.315 -10.214 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.153 -5.529 -11.656 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.413 -4.077 -11.010 1.00 1.00 H new ATOM 0 HG SER A 699 32.351 -4.299 -13.110 1.00 1.00 H new ATOM 231 N VAL A 700 31.968 -6.316 -9.018 1.00 1.00 N ATOM 232 CA VAL A 700 31.559 -6.997 -7.794 1.00 1.00 C ATOM 233 C VAL A 700 32.558 -6.725 -6.672 1.00 1.00 C ATOM 234 O VAL A 700 32.173 -6.451 -5.535 1.00 1.00 O ATOM 235 CB VAL A 700 31.446 -8.500 -8.039 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.213 -9.213 -6.707 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.265 -8.765 -8.976 1.00 1.00 C ATOM 0 H VAL A 700 32.201 -6.934 -9.796 1.00 1.00 H new ATOM 0 HA VAL A 700 30.584 -6.613 -7.495 1.00 1.00 H new ATOM 0 HB VAL A 700 32.365 -8.873 -8.492 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.132 -10.286 -6.878 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.050 -9.015 -6.037 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.291 -8.847 -6.255 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.177 -9.836 -9.156 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.347 -8.398 -8.517 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.429 -8.250 -9.923 1.00 1.00 H new ATOM 247 N MET A 701 33.838 -6.811 -6.991 1.00 1.00 N ATOM 248 CA MET A 701 34.862 -6.576 -5.986 1.00 1.00 C ATOM 249 C MET A 701 34.789 -5.145 -5.468 1.00 1.00 C ATOM 250 O MET A 701 34.965 -4.900 -4.279 1.00 1.00 O ATOM 251 CB MET A 701 36.244 -6.842 -6.582 1.00 1.00 C ATOM 252 CG MET A 701 36.461 -8.351 -6.693 1.00 1.00 C ATOM 253 SD MET A 701 38.037 -8.676 -7.521 1.00 1.00 S ATOM 254 CE MET A 701 39.117 -7.964 -6.256 1.00 1.00 C ATOM 0 H MET A 701 34.190 -7.038 -7.921 1.00 1.00 H new ATOM 0 HA MET A 701 34.691 -7.256 -5.151 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.325 -6.378 -7.565 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.016 -6.397 -5.954 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.459 -8.803 -5.701 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.644 -8.806 -7.252 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.103 -8.423 -6.319 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.206 -6.890 -6.416 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.693 -8.149 -5.269 1.00 1.00 H new ATOM 264 N GLY A 702 34.514 -4.207 -6.367 1.00 1.00 N ATOM 265 CA GLY A 702 34.415 -2.810 -5.966 1.00 1.00 C ATOM 266 C GLY A 702 33.305 -2.615 -4.938 1.00 1.00 C ATOM 267 O GLY A 702 33.471 -1.888 -3.957 1.00 1.00 O ATOM 0 H GLY A 702 34.358 -4.383 -7.360 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.366 -2.480 -5.547 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.219 -2.190 -6.841 1.00 1.00 H new ATOM 271 N ALA A 703 32.166 -3.257 -5.179 1.00 1.00 N ATOM 272 CA ALA A 703 31.031 -3.132 -4.271 1.00 1.00 C ATOM 273 C ALA A 703 31.418 -3.570 -2.860 1.00 1.00 C ATOM 274 O ALA A 703 31.007 -2.946 -1.882 1.00 1.00 O ATOM 275 CB ALA A 703 29.860 -3.983 -4.776 1.00 1.00 C ATOM 0 H ALA A 703 32.005 -3.862 -5.985 1.00 1.00 H new ATOM 0 HA ALA A 703 30.729 -2.085 -4.239 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.017 -3.884 -4.092 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.564 -3.643 -5.768 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.165 -5.028 -4.827 1.00 1.00 H new ATOM 281 N ILE A 704 32.212 -4.638 -2.762 1.00 1.00 N ATOM 282 CA ILE A 704 32.639 -5.134 -1.452 1.00 1.00 C ATOM 283 C ILE A 704 33.492 -4.090 -0.725 1.00 1.00 C ATOM 284 O ILE A 704 33.313 -3.857 0.471 1.00 1.00 O ATOM 285 CB ILE A 704 33.455 -6.421 -1.616 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.549 -7.533 -2.144 1.00 1.00 C ATOM 287 CG2 ILE A 704 34.038 -6.846 -0.261 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.398 -8.747 -2.532 1.00 1.00 C ATOM 0 H ILE A 704 32.567 -5.168 -3.558 1.00 1.00 H new ATOM 0 HA ILE A 704 31.745 -5.336 -0.862 1.00 1.00 H new ATOM 0 HB ILE A 704 34.268 -6.241 -2.319 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.821 -7.814 -1.383 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.987 -7.178 -3.008 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.617 -7.761 -0.385 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.685 -6.056 0.120 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.227 -7.023 0.445 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.750 -9.539 -2.908 1.00 1.00 H new ATOM 0 HD12 ILE A 704 34.109 -8.461 -3.307 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.940 -9.107 -1.657 1.00 1.00 H new ATOM 300 N LEU A 705 34.425 -3.478 -1.440 1.00 1.00 N ATOM 301 CA LEU A 705 35.294 -2.478 -0.826 1.00 1.00 C ATOM 302 C LEU A 705 34.503 -1.257 -0.342 1.00 1.00 C ATOM 303 O LEU A 705 34.769 -0.738 0.743 1.00 1.00 O ATOM 304 CB LEU A 705 36.387 -2.042 -1.814 1.00 1.00 C ATOM 305 CG LEU A 705 37.614 -2.961 -1.688 1.00 1.00 C ATOM 306 CD1 LEU A 705 37.200 -4.422 -1.850 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.629 -2.612 -2.781 1.00 1.00 C ATOM 0 H LEU A 705 34.600 -3.650 -2.430 1.00 1.00 H new ATOM 0 HA LEU A 705 35.760 -2.939 0.045 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.001 -2.076 -2.833 1.00 1.00 H new ATOM 0 HB3 LEU A 705 36.675 -1.009 -1.617 1.00 1.00 H new ATOM 0 HG LEU A 705 38.058 -2.817 -0.703 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.078 -5.061 -1.759 1.00 1.00 H new ATOM 0 HD12 LEU A 705 36.478 -4.684 -1.076 1.00 1.00 H new ATOM 0 HD13 LEU A 705 36.747 -4.565 -2.831 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.498 -3.263 -2.692 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.171 -2.750 -3.760 1.00 1.00 H new ATOM 0 HD23 LEU A 705 38.941 -1.573 -2.670 1.00 1.00 H new ATOM 319 N LEU A 706 33.546 -0.786 -1.144 1.00 1.00 N ATOM 320 CA LEU A 706 32.754 0.393 -0.772 1.00 1.00 C ATOM 321 C LEU A 706 31.913 0.176 0.488 1.00 1.00 C ATOM 322 O LEU A 706 31.842 1.056 1.346 1.00 1.00 O ATOM 323 CB LEU A 706 31.811 0.768 -1.918 1.00 1.00 C ATOM 324 CG LEU A 706 32.610 1.338 -3.095 1.00 1.00 C ATOM 325 CD1 LEU A 706 31.687 1.492 -4.307 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.198 2.710 -2.724 1.00 1.00 C ATOM 0 H LEU A 706 33.301 -1.196 -2.045 1.00 1.00 H new ATOM 0 HA LEU A 706 33.468 1.191 -0.568 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.251 -0.110 -2.240 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.082 1.502 -1.574 1.00 1.00 H new ATOM 0 HG LEU A 706 33.426 0.656 -3.334 1.00 1.00 H new ATOM 0 HD11 LEU A 706 32.253 1.897 -5.146 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.280 0.519 -4.580 1.00 1.00 H new ATOM 0 HD13 LEU A 706 30.870 2.170 -4.059 1.00 1.00 H new ATOM 0 HD21 LEU A 706 33.763 3.104 -3.569 1.00 1.00 H new ATOM 0 HD22 LEU A 706 32.389 3.397 -2.476 1.00 1.00 H new ATOM 0 HD23 LEU A 706 33.859 2.602 -1.864 1.00 1.00 H new ATOM 338 N ILE A 707 31.285 -0.992 0.611 1.00 1.00 N ATOM 339 CA ILE A 707 30.468 -1.274 1.792 1.00 1.00 C ATOM 340 C ILE A 707 31.350 -1.458 3.020 1.00 1.00 C ATOM 341 O ILE A 707 31.003 -1.019 4.119 1.00 1.00 O ATOM 342 CB ILE A 707 29.591 -2.516 1.572 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.776 -2.801 2.837 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.456 -3.730 1.242 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.755 -3.904 2.551 1.00 1.00 C ATOM 0 H ILE A 707 31.323 -1.745 -0.076 1.00 1.00 H new ATOM 0 HA ILE A 707 29.811 -0.420 1.959 1.00 1.00 H new ATOM 0 HB ILE A 707 28.919 -2.324 0.736 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.438 -3.105 3.648 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.266 -1.895 3.165 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.818 -4.601 1.089 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.026 -3.534 0.334 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.142 -3.923 2.067 1.00 1.00 H new ATOM 0 HD11 ILE A 707 27.176 -4.106 3.452 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.085 -3.582 1.753 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.276 -4.811 2.244 1.00 1.00 H new ATOM 357 N GLY A 708 32.491 -2.112 2.831 1.00 1.00 N ATOM 358 CA GLY A 708 33.402 -2.345 3.944 1.00 1.00 C ATOM 359 C GLY A 708 33.891 -1.028 4.540 1.00 1.00 C ATOM 360 O GLY A 708 33.932 -0.870 5.762 1.00 1.00 O ATOM 0 H GLY A 708 32.803 -2.484 1.934 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.899 -2.931 4.713 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.255 -2.932 3.603 1.00 1.00 H new ATOM 364 N LEU A 709 34.263 -0.080 3.686 1.00 1.00 N ATOM 365 CA LEU A 709 34.742 1.208 4.176 1.00 1.00 C ATOM 366 C LEU A 709 33.631 1.921 4.946 1.00 1.00 C ATOM 367 O LEU A 709 33.868 2.488 6.012 1.00 1.00 O ATOM 368 CB LEU A 709 35.187 2.092 3.003 1.00 1.00 C ATOM 369 CG LEU A 709 36.457 1.517 2.354 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.803 2.320 1.095 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.636 1.588 3.334 1.00 1.00 C ATOM 0 H LEU A 709 34.243 -0.175 2.671 1.00 1.00 H new ATOM 0 HA LEU A 709 35.590 1.031 4.837 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.389 2.155 2.263 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.377 3.106 3.355 1.00 1.00 H new ATOM 0 HG LEU A 709 36.272 0.476 2.090 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.703 1.910 0.638 1.00 1.00 H new ATOM 0 HD12 LEU A 709 35.977 2.260 0.387 1.00 1.00 H new ATOM 0 HD13 LEU A 709 36.975 3.362 1.364 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.528 1.177 2.861 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.817 2.627 3.610 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.401 1.010 4.228 1.00 1.00 H new ATOM 383 N ALA A 710 32.421 1.889 4.394 1.00 1.00 N ATOM 384 CA ALA A 710 31.285 2.543 5.039 1.00 1.00 C ATOM 385 C ALA A 710 31.056 1.982 6.445 1.00 1.00 C ATOM 386 O ALA A 710 30.779 2.727 7.383 1.00 1.00 O ATOM 387 CB ALA A 710 30.027 2.337 4.192 1.00 1.00 C ATOM 0 H ALA A 710 32.203 1.424 3.513 1.00 1.00 H new ATOM 0 HA ALA A 710 31.503 3.608 5.125 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.180 2.825 4.674 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.180 2.768 3.203 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.824 1.270 4.095 1.00 1.00 H new ATOM 393 N ALA A 711 31.174 0.665 6.574 1.00 1.00 N ATOM 394 CA ALA A 711 30.975 0.004 7.865 1.00 1.00 C ATOM 395 C ALA A 711 32.031 0.450 8.878 1.00 1.00 C ATOM 396 O ALA A 711 31.726 0.670 10.050 1.00 1.00 O ATOM 397 CB ALA A 711 31.051 -1.512 7.664 1.00 1.00 C ATOM 0 H ALA A 711 31.405 0.034 5.807 1.00 1.00 H new ATOM 0 HA ALA A 711 29.996 0.280 8.257 1.00 1.00 H new ATOM 0 HB1 ALA A 711 30.904 -2.014 8.620 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.275 -1.826 6.966 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.029 -1.777 7.262 1.00 1.00 H new ATOM 403 N LEU A 712 33.269 0.570 8.420 1.00 1.00 N ATOM 404 CA LEU A 712 34.369 0.976 9.291 1.00 1.00 C ATOM 405 C LEU A 712 34.162 2.396 9.838 1.00 1.00 C ATOM 406 O LEU A 712 34.429 2.659 11.012 1.00 1.00 O ATOM 407 CB LEU A 712 35.689 0.894 8.513 1.00 1.00 C ATOM 408 CG LEU A 712 36.031 -0.584 8.241 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.194 -0.683 7.249 1.00 1.00 C ATOM 410 CD2 LEU A 712 36.430 -1.286 9.545 1.00 1.00 C ATOM 0 H LEU A 712 33.539 0.393 7.453 1.00 1.00 H new ATOM 0 HA LEU A 712 34.401 0.298 10.144 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.604 1.438 7.572 1.00 1.00 H new ATOM 0 HB3 LEU A 712 36.490 1.365 9.083 1.00 1.00 H new ATOM 0 HG LEU A 712 35.149 -1.067 7.822 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.427 -1.732 7.065 1.00 1.00 H new ATOM 0 HD12 LEU A 712 36.914 -0.203 6.311 1.00 1.00 H new ATOM 0 HD13 LEU A 712 38.070 -0.185 7.664 1.00 1.00 H new ATOM 0 HD21 LEU A 712 36.669 -2.329 9.338 1.00 1.00 H new ATOM 0 HD22 LEU A 712 37.303 -0.792 9.972 1.00 1.00 H new ATOM 0 HD23 LEU A 712 35.602 -1.237 10.253 1.00 1.00 H new ATOM 422 N LEU A 713 33.681 3.303 8.989 1.00 1.00 N ATOM 423 CA LEU A 713 33.441 4.687 9.411 1.00 1.00 C ATOM 424 C LEU A 713 32.278 4.778 10.398 1.00 1.00 C ATOM 425 O LEU A 713 32.328 5.527 11.373 1.00 1.00 O ATOM 426 CB LEU A 713 33.142 5.559 8.185 1.00 1.00 C ATOM 427 CG LEU A 713 34.409 5.697 7.330 1.00 1.00 C ATOM 428 CD1 LEU A 713 34.066 6.388 6.007 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.464 6.528 8.068 1.00 1.00 C ATOM 0 H LEU A 713 33.451 3.110 8.014 1.00 1.00 H new ATOM 0 HA LEU A 713 34.340 5.045 9.912 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.340 5.113 7.596 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.796 6.543 8.502 1.00 1.00 H new ATOM 0 HG LEU A 713 34.807 4.701 7.137 1.00 1.00 H new ATOM 0 HD11 LEU A 713 34.968 6.484 5.402 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.329 5.794 5.467 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.657 7.378 6.209 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.356 6.616 7.448 1.00 1.00 H new ATOM 0 HD22 LEU A 713 35.066 7.521 8.274 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.722 6.038 9.007 1.00 1.00 H new ATOM 441 N ILE A 714 31.239 3.994 10.134 1.00 1.00 N ATOM 442 CA ILE A 714 30.071 3.978 11.007 1.00 1.00 C ATOM 443 C ILE A 714 30.481 3.500 12.397 1.00 1.00 C ATOM 444 O ILE A 714 30.073 4.072 13.409 1.00 1.00 O ATOM 445 CB ILE A 714 28.997 3.052 10.421 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.438 3.667 9.137 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.850 2.876 11.420 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.657 2.604 8.361 1.00 1.00 C ATOM 0 H ILE A 714 31.181 3.367 9.331 1.00 1.00 H new ATOM 0 HA ILE A 714 29.660 4.985 11.084 1.00 1.00 H new ATOM 0 HB ILE A 714 29.448 2.083 10.209 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.788 4.508 9.377 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.251 4.057 8.524 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.094 2.217 10.993 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.234 2.439 12.342 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.404 3.847 11.637 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.258 3.041 7.446 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.321 1.777 8.109 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.835 2.236 8.975 1.00 1.00 H new ATOM 460 N TRP A 715 31.309 2.457 12.440 1.00 1.00 N ATOM 461 CA TRP A 715 31.782 1.929 13.718 1.00 1.00 C ATOM 462 C TRP A 715 32.530 3.029 14.479 1.00 1.00 C ATOM 463 O TRP A 715 32.291 3.247 15.663 1.00 1.00 O ATOM 464 CB TRP A 715 32.718 0.737 13.463 1.00 1.00 C ATOM 465 CG TRP A 715 33.154 0.075 14.747 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.644 0.295 15.989 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.206 -0.919 14.916 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.312 -0.513 16.894 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.287 -1.272 16.284 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.094 -1.540 14.019 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.210 -2.215 16.743 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.025 -2.486 14.477 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.084 -2.821 15.837 1.00 1.00 C ATOM 0 H TRP A 715 31.662 1.967 11.618 1.00 1.00 H new ATOM 0 HA TRP A 715 30.933 1.596 14.315 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.211 0.006 12.833 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.596 1.077 12.914 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.849 0.986 16.229 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.107 -0.543 17.893 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.059 -1.287 12.970 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.248 -2.474 17.791 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.699 -2.958 13.778 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.804 -3.547 16.184 1.00 1.00 H new ATOM 484 N LYS A 716 33.447 3.707 13.788 1.00 1.00 N ATOM 485 CA LYS A 716 34.248 4.769 14.401 1.00 1.00 C ATOM 486 C LYS A 716 33.366 5.900 14.941 1.00 1.00 C ATOM 487 O LYS A 716 33.586 6.391 16.048 1.00 1.00 O ATOM 488 CB LYS A 716 35.251 5.293 13.349 1.00 1.00 C ATOM 489 CG LYS A 716 35.976 6.622 13.719 1.00 1.00 C ATOM 490 CD LYS A 716 37.051 6.470 14.824 1.00 1.00 C ATOM 491 CE LYS A 716 36.444 6.403 16.233 1.00 1.00 C ATOM 492 NZ LYS A 716 37.527 6.553 17.245 1.00 1.00 N ATOM 0 H LYS A 716 33.654 3.540 12.803 1.00 1.00 H new ATOM 0 HA LYS A 716 34.790 4.366 15.256 1.00 1.00 H new ATOM 0 HB2 LYS A 716 36.004 4.524 13.176 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.721 5.438 12.408 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.446 7.028 12.823 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.233 7.349 14.047 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.632 5.566 14.639 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.743 7.310 14.770 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.701 7.191 16.359 1.00 1.00 H new ATOM 0 HE3 LYS A 716 35.928 5.453 16.374 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.118 6.508 18.200 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.220 5.786 17.128 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.000 7.470 17.114 1.00 1.00 H new ATOM 506 N LEU A 717 32.375 6.311 14.165 1.00 1.00 N ATOM 507 CA LEU A 717 31.490 7.390 14.597 1.00 1.00 C ATOM 508 C LEU A 717 30.732 7.001 15.869 1.00 1.00 C ATOM 509 O LEU A 717 30.591 7.807 16.791 1.00 1.00 O ATOM 510 CB LEU A 717 30.496 7.716 13.474 1.00 1.00 C ATOM 511 CG LEU A 717 29.535 8.826 13.910 1.00 1.00 C ATOM 512 CD1 LEU A 717 30.325 10.088 14.266 1.00 1.00 C ATOM 513 CD2 LEU A 717 28.572 9.137 12.760 1.00 1.00 C ATOM 0 H LEU A 717 32.162 5.923 13.246 1.00 1.00 H new ATOM 0 HA LEU A 717 32.095 8.269 14.819 1.00 1.00 H new ATOM 0 HB2 LEU A 717 31.038 8.027 12.581 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.931 6.822 13.210 1.00 1.00 H new ATOM 0 HG LEU A 717 28.974 8.496 14.785 1.00 1.00 H new ATOM 0 HD11 LEU A 717 29.636 10.874 14.575 1.00 1.00 H new ATOM 0 HD12 LEU A 717 31.014 9.868 15.082 1.00 1.00 H new ATOM 0 HD13 LEU A 717 30.889 10.422 13.395 1.00 1.00 H new ATOM 0 HD21 LEU A 717 27.885 9.927 13.064 1.00 1.00 H new ATOM 0 HD22 LEU A 717 29.139 9.465 11.889 1.00 1.00 H new ATOM 0 HD23 LEU A 717 28.005 8.241 12.507 1.00 1.00 H new ATOM 525 N LEU A 718 30.251 5.765 15.915 1.00 1.00 N ATOM 526 CA LEU A 718 29.512 5.275 17.079 1.00 1.00 C ATOM 527 C LEU A 718 30.403 5.241 18.317 1.00 1.00 C ATOM 528 O LEU A 718 29.973 5.587 19.416 1.00 1.00 O ATOM 529 CB LEU A 718 28.992 3.865 16.798 1.00 1.00 C ATOM 530 CG LEU A 718 27.900 3.921 15.728 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.534 2.499 15.307 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.655 4.629 16.279 1.00 1.00 C ATOM 0 H LEU A 718 30.357 5.083 15.164 1.00 1.00 H new ATOM 0 HA LEU A 718 28.679 5.953 17.266 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.809 3.226 16.464 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.596 3.424 17.713 1.00 1.00 H new ATOM 0 HG LEU A 718 28.271 4.478 14.867 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.756 2.534 14.544 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.415 2.001 14.903 1.00 1.00 H new ATOM 0 HD13 LEU A 718 27.169 1.946 16.172 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.885 4.663 15.508 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.279 4.083 17.144 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.916 5.645 16.576 1.00 1.00 H new ATOM 544 N ILE A 719 31.640 4.814 18.131 1.00 1.00 N ATOM 545 CA ILE A 719 32.581 4.727 19.238 1.00 1.00 C ATOM 546 C ILE A 719 32.842 6.097 19.842 1.00 1.00 C ATOM 547 O ILE A 719 32.902 6.251 21.061 1.00 1.00 O ATOM 548 CB ILE A 719 33.892 4.121 18.757 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.658 2.649 18.419 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.946 4.238 19.860 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.840 2.114 17.614 1.00 1.00 C ATOM 0 H ILE A 719 32.017 4.523 17.229 1.00 1.00 H new ATOM 0 HA ILE A 719 32.144 4.090 20.007 1.00 1.00 H new ATOM 0 HB ILE A 719 34.245 4.651 17.872 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.537 2.070 19.335 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.736 2.539 17.848 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.884 3.804 19.514 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.101 5.289 20.105 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.605 3.705 20.747 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.671 1.064 17.374 1.00 1.00 H new ATOM 0 HD12 ILE A 719 34.940 2.686 16.691 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.753 2.210 18.201 1.00 1.00 H new ATOM 563 N THR A 720 32.985 7.091 18.979 1.00 1.00 N ATOM 564 CA THR A 720 33.225 8.450 19.437 1.00 1.00 C ATOM 565 C THR A 720 32.049 8.939 20.276 1.00 1.00 C ATOM 566 O THR A 720 32.235 9.614 21.286 1.00 1.00 O ATOM 567 CB THR A 720 33.443 9.389 18.249 1.00 1.00 C ATOM 568 OG1 THR A 720 34.397 8.818 17.364 1.00 1.00 O ATOM 569 CG2 THR A 720 33.962 10.728 18.766 1.00 1.00 C ATOM 0 H THR A 720 32.940 6.984 17.966 1.00 1.00 H new ATOM 0 HA THR A 720 34.125 8.450 20.051 1.00 1.00 H new ATOM 0 HB THR A 720 32.504 9.539 17.717 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.977 8.096 16.852 1.00 1.00 H new ATOM 0 HG21 THR A 720 34.121 11.405 17.927 1.00 1.00 H new ATOM 0 HG22 THR A 720 33.232 11.162 19.449 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.904 10.574 19.292 1.00 1.00 H new ATOM 577 N ILE A 721 30.839 8.599 19.844 1.00 1.00 N ATOM 578 CA ILE A 721 29.618 9.003 20.537 1.00 1.00 C ATOM 579 C ILE A 721 29.540 8.427 21.946 1.00 1.00 C ATOM 580 O ILE A 721 29.120 9.118 22.873 1.00 1.00 O ATOM 581 CB ILE A 721 28.382 8.566 19.749 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.280 9.385 18.460 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.132 8.797 20.603 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.214 8.776 17.546 1.00 1.00 C ATOM 0 H ILE A 721 30.676 8.038 19.008 1.00 1.00 H new ATOM 0 HA ILE A 721 29.645 10.090 20.612 1.00 1.00 H new ATOM 0 HB ILE A 721 28.463 7.508 19.498 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.025 10.419 18.694 1.00 1.00 H new ATOM 0 HG13 ILE A 721 29.244 9.401 17.951 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.248 8.487 20.046 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.205 8.213 21.521 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.052 9.855 20.851 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.144 9.361 16.629 1.00 1.00 H new ATOM 0 HD12 ILE A 721 27.488 7.750 17.301 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.251 8.783 18.056 1.00 1.00 H new ATOM 596 N HIS A 722 29.941 7.171 22.122 1.00 1.00 N ATOM 597 CA HIS A 722 29.891 6.575 23.452 1.00 1.00 C ATOM 598 C HIS A 722 30.634 7.465 24.439 1.00 1.00 C ATOM 599 O HIS A 722 30.115 7.800 25.502 1.00 1.00 O ATOM 600 CB HIS A 722 30.544 5.193 23.434 1.00 1.00 C ATOM 601 CG HIS A 722 29.637 4.215 22.748 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.450 4.220 21.375 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.874 3.183 23.229 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.603 3.221 21.078 1.00 1.00 C ATOM 605 NE2 HIS A 722 28.220 2.555 22.172 1.00 1.00 N ATOM 0 H HIS A 722 30.294 6.562 21.384 1.00 1.00 H new ATOM 0 HA HIS A 722 28.848 6.477 23.755 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.502 5.240 22.917 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.747 4.863 24.453 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.878 4.865 20.711 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.792 2.900 24.268 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.272 2.985 20.078 1.00 1.00 H new