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 88:sc= 1.27 USER MOD Single : A 701 MET CE :methyl 157:sc= -0.0881 (180deg=-0.788) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 79:sc= 0.806 USER MOD Single : A 722 HIS : no HE2:sc= 0.889 K(o=0.89,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.247 -7.064 -16.336 1.00 1.00 N ATOM 151 CA VAL A 695 34.405 -5.943 -15.897 1.00 1.00 C ATOM 152 C VAL A 695 33.486 -6.346 -14.737 1.00 1.00 C ATOM 153 O VAL A 695 33.336 -5.599 -13.770 1.00 1.00 O ATOM 154 CB VAL A 695 33.557 -5.435 -17.074 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.542 -4.399 -16.585 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.460 -4.781 -18.125 1.00 1.00 C ATOM 0 HA VAL A 695 35.064 -5.150 -15.545 1.00 1.00 H new ATOM 0 HB VAL A 695 33.032 -6.284 -17.512 1.00 1.00 H new ATOM 0 HG11 VAL A 695 31.947 -4.046 -17.428 1.00 1.00 H new ATOM 0 HG12 VAL A 695 31.886 -4.854 -15.843 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.069 -3.557 -16.136 1.00 1.00 H new ATOM 0 HG21 VAL A 695 33.852 -4.424 -18.956 1.00 1.00 H new ATOM 0 HG22 VAL A 695 34.991 -3.941 -17.677 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.181 -5.512 -18.491 1.00 1.00 H new ATOM 166 N VAL A 696 32.871 -7.520 -14.842 1.00 1.00 N ATOM 167 CA VAL A 696 31.962 -8.002 -13.801 1.00 1.00 C ATOM 168 C VAL A 696 32.709 -8.338 -12.504 1.00 1.00 C ATOM 169 O VAL A 696 32.243 -7.993 -11.418 1.00 1.00 O ATOM 170 CB VAL A 696 31.201 -9.232 -14.314 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.341 -9.831 -13.195 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.298 -8.819 -15.480 1.00 1.00 C ATOM 0 H VAL A 696 32.983 -8.155 -15.633 1.00 1.00 H new ATOM 0 HA VAL A 696 31.256 -7.204 -13.570 1.00 1.00 H new ATOM 0 HB VAL A 696 31.921 -9.980 -14.647 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.807 -10.703 -13.573 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.981 -10.130 -12.365 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.623 -9.087 -12.850 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.756 -9.691 -15.847 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.587 -8.066 -15.140 1.00 1.00 H new ATOM 0 HG23 VAL A 696 30.908 -8.406 -16.284 1.00 1.00 H new ATOM 182 N LEU A 697 33.865 -9.000 -12.605 1.00 1.00 N ATOM 183 CA LEU A 697 34.622 -9.343 -11.399 1.00 1.00 C ATOM 184 C LEU A 697 35.040 -8.076 -10.643 1.00 1.00 C ATOM 185 O LEU A 697 34.915 -8.013 -9.419 1.00 1.00 O ATOM 186 CB LEU A 697 35.869 -10.156 -11.778 1.00 1.00 C ATOM 187 CG LEU A 697 35.455 -11.561 -12.240 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.673 -12.285 -12.808 1.00 1.00 C ATOM 189 CD2 LEU A 697 34.901 -12.375 -11.063 1.00 1.00 C ATOM 0 H LEU A 697 34.288 -9.302 -13.483 1.00 1.00 H new ATOM 0 HA LEU A 697 33.983 -9.941 -10.749 1.00 1.00 H new ATOM 0 HB2 LEU A 697 36.417 -9.649 -12.572 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.541 -10.228 -10.923 1.00 1.00 H new ATOM 0 HG LEU A 697 34.682 -11.463 -13.002 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.383 -13.283 -13.137 1.00 1.00 H new ATOM 0 HD12 LEU A 697 37.067 -11.724 -13.655 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.440 -12.366 -12.038 1.00 1.00 H new ATOM 0 HD21 LEU A 697 34.613 -13.367 -11.410 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.667 -12.468 -10.293 1.00 1.00 H new ATOM 0 HD23 LEU A 697 34.029 -11.869 -10.649 1.00 1.00 H new ATOM 201 N LEU A 698 35.526 -7.065 -11.360 1.00 1.00 N ATOM 202 CA LEU A 698 35.935 -5.816 -10.714 1.00 1.00 C ATOM 203 C LEU A 698 34.744 -5.122 -10.059 1.00 1.00 C ATOM 204 O LEU A 698 34.844 -4.605 -8.947 1.00 1.00 O ATOM 205 CB LEU A 698 36.578 -4.864 -11.735 1.00 1.00 C ATOM 206 CG LEU A 698 38.099 -5.069 -11.801 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.442 -6.442 -12.384 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.704 -3.983 -12.691 1.00 1.00 C ATOM 0 H LEU A 698 35.646 -7.082 -12.373 1.00 1.00 H new ATOM 0 HA LEU A 698 36.665 -6.068 -9.944 1.00 1.00 H new ATOM 0 HB2 LEU A 698 36.142 -5.033 -12.720 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.359 -3.832 -11.463 1.00 1.00 H new ATOM 0 HG LEU A 698 38.505 -5.011 -10.791 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.525 -6.562 -12.420 1.00 1.00 H new ATOM 0 HD12 LEU A 698 38.011 -7.222 -11.756 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.035 -6.521 -13.392 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.784 -4.118 -12.746 1.00 1.00 H new ATOM 0 HD22 LEU A 698 38.278 -4.054 -13.692 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.482 -3.002 -12.271 1.00 1.00 H new ATOM 220 N SER A 699 33.622 -5.104 -10.762 1.00 1.00 N ATOM 221 CA SER A 699 32.430 -4.452 -10.234 1.00 1.00 C ATOM 222 C SER A 699 32.021 -5.060 -8.897 1.00 1.00 C ATOM 223 O SER A 699 31.747 -4.335 -7.938 1.00 1.00 O ATOM 224 CB SER A 699 31.281 -4.612 -11.228 1.00 1.00 C ATOM 225 OG SER A 699 31.614 -3.951 -12.439 1.00 1.00 O ATOM 0 H SER A 699 33.510 -5.525 -11.684 1.00 1.00 H new ATOM 0 HA SER A 699 32.655 -3.396 -10.083 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.093 -5.669 -11.417 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.364 -4.194 -10.812 1.00 1.00 H new ATOM 0 HG SER A 699 32.103 -4.567 -13.024 1.00 1.00 H new ATOM 231 N VAL A 700 31.990 -6.385 -8.823 1.00 1.00 N ATOM 232 CA VAL A 700 31.621 -7.050 -7.577 1.00 1.00 C ATOM 233 C VAL A 700 32.639 -6.741 -6.487 1.00 1.00 C ATOM 234 O VAL A 700 32.273 -6.420 -5.357 1.00 1.00 O ATOM 235 CB VAL A 700 31.547 -8.560 -7.781 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.425 -9.240 -6.416 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.326 -8.906 -8.640 1.00 1.00 C ATOM 0 H VAL A 700 32.212 -7.012 -9.596 1.00 1.00 H new ATOM 0 HA VAL A 700 30.643 -6.678 -7.272 1.00 1.00 H new ATOM 0 HB VAL A 700 32.448 -8.908 -8.287 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.371 -10.320 -6.551 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.295 -8.993 -5.807 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.522 -8.892 -5.915 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.276 -9.985 -8.784 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.420 -8.565 -8.139 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.412 -8.415 -9.609 1.00 1.00 H new ATOM 247 N MET A 701 33.915 -6.857 -6.822 1.00 1.00 N ATOM 248 CA MET A 701 34.960 -6.604 -5.840 1.00 1.00 C ATOM 249 C MET A 701 34.926 -5.151 -5.381 1.00 1.00 C ATOM 250 O MET A 701 35.152 -4.859 -4.204 1.00 1.00 O ATOM 251 CB MET A 701 36.331 -6.942 -6.430 1.00 1.00 C ATOM 252 CG MET A 701 36.424 -8.455 -6.651 1.00 1.00 C ATOM 253 SD MET A 701 37.981 -8.860 -7.489 1.00 1.00 S ATOM 254 CE MET A 701 39.104 -8.451 -6.129 1.00 1.00 C ATOM 0 H MET A 701 34.249 -7.120 -7.749 1.00 1.00 H new ATOM 0 HA MET A 701 34.782 -7.242 -4.974 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.474 -6.415 -7.373 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.122 -6.611 -5.757 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.369 -8.975 -5.695 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.579 -8.797 -7.249 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.043 -8.988 -6.259 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.297 -7.378 -6.127 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.649 -8.740 -5.182 1.00 1.00 H new ATOM 264 N GLY A 702 34.628 -4.241 -6.302 1.00 1.00 N ATOM 265 CA GLY A 702 34.555 -2.826 -5.952 1.00 1.00 C ATOM 266 C GLY A 702 33.444 -2.582 -4.935 1.00 1.00 C ATOM 267 O GLY A 702 33.621 -1.837 -3.970 1.00 1.00 O ATOM 0 H GLY A 702 34.436 -4.452 -7.281 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.510 -2.497 -5.542 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.372 -2.233 -6.848 1.00 1.00 H new ATOM 271 N ALA A 703 32.290 -3.203 -5.169 1.00 1.00 N ATOM 272 CA ALA A 703 31.151 -3.039 -4.274 1.00 1.00 C ATOM 273 C ALA A 703 31.528 -3.455 -2.859 1.00 1.00 C ATOM 274 O ALA A 703 31.110 -2.834 -1.881 1.00 1.00 O ATOM 275 CB ALA A 703 29.978 -3.892 -4.764 1.00 1.00 C ATOM 0 H ALA A 703 32.121 -3.819 -5.964 1.00 1.00 H new ATOM 0 HA ALA A 703 30.858 -1.989 -4.269 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.130 -3.765 -4.091 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.694 -3.578 -5.768 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.273 -4.941 -4.782 1.00 1.00 H new ATOM 281 N ILE A 704 32.327 -4.513 -2.763 1.00 1.00 N ATOM 282 CA ILE A 704 32.759 -5.011 -1.466 1.00 1.00 C ATOM 283 C ILE A 704 33.620 -3.972 -0.753 1.00 1.00 C ATOM 284 O ILE A 704 33.473 -3.757 0.450 1.00 1.00 O ATOM 285 CB ILE A 704 33.556 -6.304 -1.645 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.619 -7.408 -2.155 1.00 1.00 C ATOM 287 CG2 ILE A 704 34.170 -6.719 -0.304 1.00 1.00 C ATOM 288 CD1 ILE A 704 31.930 -8.123 -0.985 1.00 1.00 C ATOM 0 H ILE A 704 32.685 -5.037 -3.562 1.00 1.00 H new ATOM 0 HA ILE A 704 31.876 -5.210 -0.859 1.00 1.00 H new ATOM 0 HB ILE A 704 34.356 -6.146 -2.368 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.868 -6.976 -2.816 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.186 -8.129 -2.744 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.738 -7.641 -0.433 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.834 -5.931 0.052 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.376 -6.881 0.425 1.00 1.00 H new ATOM 0 HD11 ILE A 704 31.271 -8.901 -1.371 1.00 1.00 H new ATOM 0 HD12 ILE A 704 32.684 -8.573 -0.339 1.00 1.00 H new ATOM 0 HD13 ILE A 704 31.345 -7.403 -0.413 1.00 1.00 H new ATOM 300 N LEU A 705 34.538 -3.350 -1.485 1.00 1.00 N ATOM 301 CA LEU A 705 35.422 -2.361 -0.880 1.00 1.00 C ATOM 302 C LEU A 705 34.634 -1.155 -0.348 1.00 1.00 C ATOM 303 O LEU A 705 34.881 -0.692 0.763 1.00 1.00 O ATOM 304 CB LEU A 705 36.461 -1.881 -1.909 1.00 1.00 C ATOM 305 CG LEU A 705 37.415 -3.031 -2.274 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.366 -2.590 -3.396 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.241 -3.442 -1.049 1.00 1.00 C ATOM 0 H LEU A 705 34.688 -3.509 -2.481 1.00 1.00 H new ATOM 0 HA LEU A 705 35.928 -2.838 -0.041 1.00 1.00 H new ATOM 0 HB2 LEU A 705 35.956 -1.519 -2.805 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.028 -1.044 -1.502 1.00 1.00 H new ATOM 0 HG LEU A 705 36.820 -3.879 -2.612 1.00 1.00 H new ATOM 0 HD11 LEU A 705 39.038 -3.411 -3.647 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.786 -2.313 -4.276 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.950 -1.733 -3.062 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.913 -4.257 -1.320 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.826 -2.590 -0.702 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.573 -3.772 -0.254 1.00 1.00 H new ATOM 319 N LEU A 706 33.695 -0.645 -1.148 1.00 1.00 N ATOM 320 CA LEU A 706 32.899 0.523 -0.740 1.00 1.00 C ATOM 321 C LEU A 706 32.008 0.259 0.484 1.00 1.00 C ATOM 322 O LEU A 706 31.912 1.112 1.367 1.00 1.00 O ATOM 323 CB LEU A 706 32.021 1.010 -1.902 1.00 1.00 C ATOM 324 CG LEU A 706 32.780 2.035 -2.760 1.00 1.00 C ATOM 325 CD1 LEU A 706 34.149 1.488 -3.167 1.00 1.00 C ATOM 326 CD2 LEU A 706 31.969 2.337 -4.024 1.00 1.00 C ATOM 0 H LEU A 706 33.466 -1.014 -2.071 1.00 1.00 H new ATOM 0 HA LEU A 706 33.621 1.290 -0.459 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.721 0.163 -2.518 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.108 1.459 -1.512 1.00 1.00 H new ATOM 0 HG LEU A 706 32.921 2.944 -2.175 1.00 1.00 H new ATOM 0 HD11 LEU A 706 34.671 2.228 -3.774 1.00 1.00 H new ATOM 0 HD12 LEU A 706 34.735 1.273 -2.274 1.00 1.00 H new ATOM 0 HD13 LEU A 706 34.018 0.573 -3.744 1.00 1.00 H new ATOM 0 HD21 LEU A 706 32.504 3.064 -4.635 1.00 1.00 H new ATOM 0 HD22 LEU A 706 31.827 1.418 -4.593 1.00 1.00 H new ATOM 0 HD23 LEU A 706 30.997 2.744 -3.744 1.00 1.00 H new ATOM 338 N ILE A 707 31.361 -0.905 0.551 1.00 1.00 N ATOM 339 CA ILE A 707 30.497 -1.205 1.700 1.00 1.00 C ATOM 340 C ILE A 707 31.338 -1.425 2.961 1.00 1.00 C ATOM 341 O ILE A 707 30.975 -0.978 4.048 1.00 1.00 O ATOM 342 CB ILE A 707 29.610 -2.433 1.411 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.610 -2.650 2.552 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.470 -3.678 1.260 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.629 -3.764 2.163 1.00 1.00 C ATOM 0 H ILE A 707 31.413 -1.640 -0.155 1.00 1.00 H new ATOM 0 HA ILE A 707 29.843 -0.350 1.870 1.00 1.00 H new ATOM 0 HB ILE A 707 29.066 -2.250 0.484 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.138 -2.918 3.467 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.067 -1.727 2.756 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.832 -4.538 1.056 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.168 -3.540 0.434 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.027 -3.849 2.181 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.916 -3.921 2.973 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.093 -3.477 1.258 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.180 -4.687 1.981 1.00 1.00 H new ATOM 357 N GLY A 708 32.468 -2.110 2.801 1.00 1.00 N ATOM 358 CA GLY A 708 33.345 -2.366 3.945 1.00 1.00 C ATOM 359 C GLY A 708 33.862 -1.056 4.538 1.00 1.00 C ATOM 360 O GLY A 708 33.888 -0.883 5.757 1.00 1.00 O ATOM 0 H GLY A 708 32.794 -2.491 1.913 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.802 -2.926 4.707 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.186 -2.986 3.633 1.00 1.00 H new ATOM 364 N LEU A 709 34.268 -0.134 3.674 1.00 1.00 N ATOM 365 CA LEU A 709 34.771 1.152 4.140 1.00 1.00 C ATOM 366 C LEU A 709 33.679 1.905 4.884 1.00 1.00 C ATOM 367 O LEU A 709 33.933 2.507 5.928 1.00 1.00 O ATOM 368 CB LEU A 709 35.267 1.981 2.955 1.00 1.00 C ATOM 369 CG LEU A 709 36.548 1.348 2.404 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.905 1.999 1.067 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.706 1.540 3.397 1.00 1.00 C ATOM 0 H LEU A 709 34.260 -0.250 2.661 1.00 1.00 H new ATOM 0 HA LEU A 709 35.603 0.977 4.822 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.503 2.022 2.178 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.459 3.007 3.268 1.00 1.00 H new ATOM 0 HG LEU A 709 36.382 0.281 2.258 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.817 1.548 0.675 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.091 1.846 0.359 1.00 1.00 H new ATOM 0 HD13 LEU A 709 37.062 3.068 1.213 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.611 1.085 2.993 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.875 2.605 3.557 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.454 1.066 4.346 1.00 1.00 H new ATOM 383 N ALA A 710 32.463 1.876 4.348 1.00 1.00 N ATOM 384 CA ALA A 710 31.367 2.571 5.003 1.00 1.00 C ATOM 385 C ALA A 710 31.130 1.994 6.396 1.00 1.00 C ATOM 386 O ALA A 710 30.881 2.730 7.344 1.00 1.00 O ATOM 387 CB ALA A 710 30.085 2.450 4.177 1.00 1.00 C ATOM 0 H ALA A 710 32.217 1.392 3.485 1.00 1.00 H new ATOM 0 HA ALA A 710 31.636 3.624 5.091 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.275 2.976 4.683 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.244 2.889 3.192 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.821 1.398 4.067 1.00 1.00 H new ATOM 393 N ALA A 711 31.219 0.670 6.513 1.00 1.00 N ATOM 394 CA ALA A 711 31.008 0.024 7.808 1.00 1.00 C ATOM 395 C ALA A 711 32.088 0.452 8.796 1.00 1.00 C ATOM 396 O ALA A 711 31.803 0.694 9.970 1.00 1.00 O ATOM 397 CB ALA A 711 31.032 -1.501 7.651 1.00 1.00 C ATOM 0 H ALA A 711 31.431 0.034 5.744 1.00 1.00 H new ATOM 0 HA ALA A 711 30.034 0.330 8.190 1.00 1.00 H new ATOM 0 HB1 ALA A 711 30.874 -1.969 8.622 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.241 -1.809 6.967 1.00 1.00 H new ATOM 0 HB3 ALA A 711 31.998 -1.811 7.252 1.00 1.00 H new ATOM 403 N LEU A 712 33.324 0.531 8.321 1.00 1.00 N ATOM 404 CA LEU A 712 34.440 0.919 9.178 1.00 1.00 C ATOM 405 C LEU A 712 34.259 2.338 9.720 1.00 1.00 C ATOM 406 O LEU A 712 34.503 2.594 10.899 1.00 1.00 O ATOM 407 CB LEU A 712 35.751 0.826 8.382 1.00 1.00 C ATOM 408 CG LEU A 712 36.940 1.298 9.236 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.001 0.502 10.541 1.00 1.00 C ATOM 410 CD2 LEU A 712 38.242 1.080 8.460 1.00 1.00 C ATOM 0 H LEU A 712 33.580 0.333 7.354 1.00 1.00 H new ATOM 0 HA LEU A 712 34.474 0.238 10.028 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.914 -0.202 8.059 1.00 1.00 H new ATOM 0 HB3 LEU A 712 35.679 1.435 7.481 1.00 1.00 H new ATOM 0 HG LEU A 712 36.812 2.356 9.464 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.847 0.845 11.137 1.00 1.00 H new ATOM 0 HD12 LEU A 712 36.078 0.651 11.101 1.00 1.00 H new ATOM 0 HD13 LEU A 712 37.122 -0.558 10.316 1.00 1.00 H new ATOM 0 HD21 LEU A 712 39.086 1.414 9.064 1.00 1.00 H new ATOM 0 HD22 LEU A 712 38.356 0.020 8.231 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.212 1.650 7.532 1.00 1.00 H new ATOM 422 N LEU A 713 33.821 3.249 8.860 1.00 1.00 N ATOM 423 CA LEU A 713 33.606 4.632 9.277 1.00 1.00 C ATOM 424 C LEU A 713 32.433 4.737 10.256 1.00 1.00 C ATOM 425 O LEU A 713 32.483 5.497 11.224 1.00 1.00 O ATOM 426 CB LEU A 713 33.340 5.504 8.049 1.00 1.00 C ATOM 427 CG LEU A 713 34.619 5.609 7.205 1.00 1.00 C ATOM 428 CD1 LEU A 713 34.287 6.261 5.864 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.679 6.453 7.934 1.00 1.00 C ATOM 0 H LEU A 713 33.609 3.060 7.880 1.00 1.00 H new ATOM 0 HA LEU A 713 34.504 4.981 9.786 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.534 5.075 7.454 1.00 1.00 H new ATOM 0 HB3 LEU A 713 33.014 6.497 8.359 1.00 1.00 H new ATOM 0 HG LEU A 713 35.018 4.607 7.044 1.00 1.00 H new ATOM 0 HD11 LEU A 713 35.193 6.337 5.262 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.551 5.654 5.337 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.880 7.258 6.035 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.578 6.516 7.321 1.00 1.00 H new ATOM 0 HD22 LEU A 713 35.288 7.455 8.110 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.923 5.986 8.888 1.00 1.00 H new ATOM 441 N ILE A 714 31.381 3.961 9.999 1.00 1.00 N ATOM 442 CA ILE A 714 30.216 3.983 10.879 1.00 1.00 C ATOM 443 C ILE A 714 30.607 3.506 12.278 1.00 1.00 C ATOM 444 O ILE A 714 30.210 4.100 13.278 1.00 1.00 O ATOM 445 CB ILE A 714 29.096 3.094 10.323 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.526 3.724 9.046 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.986 2.981 11.371 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.701 2.690 8.272 1.00 1.00 C ATOM 0 H ILE A 714 31.311 3.323 9.206 1.00 1.00 H new ATOM 0 HA ILE A 714 29.850 5.008 10.936 1.00 1.00 H new ATOM 0 HB ILE A 714 29.492 2.105 10.092 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.903 4.581 9.301 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.338 4.095 8.420 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.184 2.351 10.986 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.389 2.539 12.282 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.593 3.973 11.593 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.301 3.147 7.367 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.336 1.846 8.002 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.879 2.340 8.896 1.00 1.00 H new ATOM 460 N TRP A 715 31.394 2.433 12.339 1.00 1.00 N ATOM 461 CA TRP A 715 31.832 1.898 13.627 1.00 1.00 C ATOM 462 C TRP A 715 32.533 3.001 14.417 1.00 1.00 C ATOM 463 O TRP A 715 32.282 3.187 15.609 1.00 1.00 O ATOM 464 CB TRP A 715 32.797 0.729 13.396 1.00 1.00 C ATOM 465 CG TRP A 715 33.217 0.091 14.694 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.665 0.308 15.919 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.295 -0.869 14.903 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.332 -0.469 16.850 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.345 -1.207 16.275 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.225 -1.476 14.039 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.281 -2.113 16.771 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.170 -2.387 14.536 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.198 -2.706 15.901 1.00 1.00 C ATOM 0 H TRP A 715 31.737 1.923 11.525 1.00 1.00 H new ATOM 0 HA TRP A 715 30.969 1.542 14.190 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.320 -0.017 12.761 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.679 1.084 12.863 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.843 0.976 16.130 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.102 -0.493 17.843 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.212 -1.239 12.985 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.297 -2.355 17.823 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.880 -2.845 13.863 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.927 -3.408 16.278 1.00 1.00 H new ATOM 484 N LYS A 716 33.426 3.720 13.746 1.00 1.00 N ATOM 485 CA LYS A 716 34.176 4.791 14.393 1.00 1.00 C ATOM 486 C LYS A 716 33.241 5.863 14.942 1.00 1.00 C ATOM 487 O LYS A 716 33.456 6.374 16.041 1.00 1.00 O ATOM 488 CB LYS A 716 35.154 5.408 13.378 1.00 1.00 C ATOM 489 CG LYS A 716 35.906 6.668 13.895 1.00 1.00 C ATOM 490 CD LYS A 716 37.032 6.365 14.916 1.00 1.00 C ATOM 491 CE LYS A 716 36.501 6.063 16.328 1.00 1.00 C ATOM 492 NZ LYS A 716 37.634 6.152 17.295 1.00 1.00 N ATOM 0 H LYS A 716 33.648 3.582 12.760 1.00 1.00 H new ATOM 0 HA LYS A 716 34.732 4.373 15.233 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.887 4.653 13.093 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.603 5.673 12.476 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.336 7.195 13.043 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.185 7.343 14.356 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.614 5.514 14.564 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.710 7.217 14.964 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.718 6.772 16.597 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.055 5.069 16.359 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.288 5.950 18.255 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.365 5.459 17.037 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.039 7.109 17.268 1.00 1.00 H new ATOM 506 N LEU A 717 32.221 6.227 14.169 1.00 1.00 N ATOM 507 CA LEU A 717 31.292 7.264 14.594 1.00 1.00 C ATOM 508 C LEU A 717 30.546 6.875 15.873 1.00 1.00 C ATOM 509 O LEU A 717 30.426 7.688 16.789 1.00 1.00 O ATOM 510 CB LEU A 717 30.292 7.552 13.461 1.00 1.00 C ATOM 511 CG LEU A 717 29.234 8.566 13.919 1.00 1.00 C ATOM 512 CD1 LEU A 717 29.909 9.830 14.454 1.00 1.00 C ATOM 513 CD2 LEU A 717 28.350 8.942 12.725 1.00 1.00 C ATOM 0 H LEU A 717 32.020 5.823 13.254 1.00 1.00 H new ATOM 0 HA LEU A 717 31.868 8.163 14.817 1.00 1.00 H new ATOM 0 HB2 LEU A 717 30.822 7.939 12.591 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.807 6.626 13.153 1.00 1.00 H new ATOM 0 HG LEU A 717 28.632 8.119 14.710 1.00 1.00 H new ATOM 0 HD11 LEU A 717 29.148 10.541 14.775 1.00 1.00 H new ATOM 0 HD12 LEU A 717 30.545 9.572 15.301 1.00 1.00 H new ATOM 0 HD13 LEU A 717 30.516 10.279 13.668 1.00 1.00 H new ATOM 0 HD21 LEU A 717 27.596 9.662 13.043 1.00 1.00 H new ATOM 0 HD22 LEU A 717 28.966 9.383 11.941 1.00 1.00 H new ATOM 0 HD23 LEU A 717 27.859 8.048 12.340 1.00 1.00 H new ATOM 525 N LEU A 718 30.056 5.638 15.945 1.00 1.00 N ATOM 526 CA LEU A 718 29.334 5.185 17.135 1.00 1.00 C ATOM 527 C LEU A 718 30.257 5.155 18.348 1.00 1.00 C ATOM 528 O LEU A 718 29.853 5.517 19.453 1.00 1.00 O ATOM 529 CB LEU A 718 28.739 3.788 16.911 1.00 1.00 C ATOM 530 CG LEU A 718 27.352 3.903 16.271 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.464 4.564 14.897 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.753 2.506 16.100 1.00 1.00 C ATOM 0 H LEU A 718 30.143 4.940 15.206 1.00 1.00 H new ATOM 0 HA LEU A 718 28.525 5.891 17.321 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.397 3.203 16.269 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.667 3.258 17.861 1.00 1.00 H new ATOM 0 HG LEU A 718 26.714 4.508 16.915 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.473 4.642 14.449 1.00 1.00 H new ATOM 0 HD12 LEU A 718 27.892 5.560 15.006 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.106 3.962 14.255 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.766 2.587 15.645 1.00 1.00 H new ATOM 0 HD22 LEU A 718 27.401 1.908 15.459 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.665 2.026 17.075 1.00 1.00 H new ATOM 544 N ILE A 719 31.491 4.714 18.143 1.00 1.00 N ATOM 545 CA ILE A 719 32.449 4.635 19.240 1.00 1.00 C ATOM 546 C ILE A 719 32.743 6.009 19.831 1.00 1.00 C ATOM 547 O ILE A 719 32.830 6.168 21.047 1.00 1.00 O ATOM 548 CB ILE A 719 33.759 4.006 18.761 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.533 2.519 18.466 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.827 4.169 19.844 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.758 1.940 17.752 1.00 1.00 C ATOM 0 H ILE A 719 31.850 4.408 17.239 1.00 1.00 H new ATOM 0 HA ILE A 719 32.001 4.013 20.014 1.00 1.00 H new ATOM 0 HB ILE A 719 34.095 4.503 17.851 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.352 1.978 19.395 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.646 2.393 17.846 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.761 3.721 19.504 1.00 1.00 H new ATOM 0 HG22 ILE A 719 34.984 5.229 20.043 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.498 3.673 20.757 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.592 0.883 17.545 1.00 1.00 H new ATOM 0 HD12 ILE A 719 34.918 2.473 16.815 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.636 2.052 18.388 1.00 1.00 H new ATOM 563 N THR A 720 32.897 6.994 18.959 1.00 1.00 N ATOM 564 CA THR A 720 33.188 8.356 19.393 1.00 1.00 C ATOM 565 C THR A 720 32.056 8.930 20.244 1.00 1.00 C ATOM 566 O THR A 720 32.296 9.641 21.219 1.00 1.00 O ATOM 567 CB THR A 720 33.411 9.248 18.174 1.00 1.00 C ATOM 568 OG1 THR A 720 34.335 8.620 17.297 1.00 1.00 O ATOM 569 CG2 THR A 720 33.964 10.599 18.624 1.00 1.00 C ATOM 0 H THR A 720 32.826 6.878 17.948 1.00 1.00 H new ATOM 0 HA THR A 720 34.090 8.326 20.005 1.00 1.00 H new ATOM 0 HB THR A 720 32.465 9.403 17.655 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.876 7.924 16.782 1.00 1.00 H new ATOM 0 HG21 THR A 720 34.123 11.235 17.753 1.00 1.00 H new ATOM 0 HG22 THR A 720 33.253 11.077 19.298 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.911 10.450 19.142 1.00 1.00 H new ATOM 577 N ILE A 721 30.825 8.646 19.841 1.00 1.00 N ATOM 578 CA ILE A 721 29.641 9.153 20.528 1.00 1.00 C ATOM 579 C ILE A 721 29.511 8.639 21.965 1.00 1.00 C ATOM 580 O ILE A 721 29.121 9.393 22.857 1.00 1.00 O ATOM 581 CB ILE A 721 28.384 8.780 19.745 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.371 9.534 18.412 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.150 9.174 20.560 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.275 8.967 17.509 1.00 1.00 C ATOM 0 H ILE A 721 30.617 8.060 19.032 1.00 1.00 H new ATOM 0 HA ILE A 721 29.754 10.236 20.581 1.00 1.00 H new ATOM 0 HB ILE A 721 28.375 7.707 19.556 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.199 10.596 18.586 1.00 1.00 H new ATOM 0 HG13 ILE A 721 29.341 9.444 17.923 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.249 8.910 20.006 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.159 8.644 21.513 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.162 10.249 20.742 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.269 9.506 16.562 1.00 1.00 H new ATOM 0 HD12 ILE A 721 27.467 7.910 17.324 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.307 9.080 17.997 1.00 1.00 H new ATOM 596 N HIS A 722 29.814 7.364 22.196 1.00 1.00 N ATOM 597 CA HIS A 722 29.691 6.818 23.550 1.00 1.00 C ATOM 598 C HIS A 722 30.540 7.621 24.536 1.00 1.00 C ATOM 599 O HIS A 722 30.057 8.033 25.591 1.00 1.00 O ATOM 600 CB HIS A 722 30.131 5.354 23.563 1.00 1.00 C ATOM 601 CG HIS A 722 29.071 4.508 22.911 1.00 1.00 C ATOM 602 ND1 HIS A 722 28.841 4.532 21.545 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.174 3.606 23.426 1.00 1.00 C ATOM 604 CE1 HIS A 722 27.841 3.667 21.288 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.400 3.075 22.400 1.00 1.00 N ATOM 0 H HIS A 722 30.137 6.704 21.489 1.00 1.00 H new ATOM 0 HA HIS A 722 28.647 6.885 23.855 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.077 5.242 23.034 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.298 5.022 24.588 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.338 5.101 20.859 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.083 3.348 24.471 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.444 3.476 20.302 1.00 1.00 H new