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 74:sc= 0.997 USER MOD Single : A 701 MET CE :methyl 156:sc= -0.0957 (180deg=-0.82) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 77:sc= 0.643 USER MOD Single : A 722 HIS : no HE2:sc= -0.62! C(o=-0.62!,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.345 -7.355 -16.222 1.00 1.00 N ATOM 151 CA VAL A 695 34.609 -6.143 -15.879 1.00 1.00 C ATOM 152 C VAL A 695 33.642 -6.400 -14.729 1.00 1.00 C ATOM 153 O VAL A 695 33.527 -5.592 -13.807 1.00 1.00 O ATOM 154 CB VAL A 695 33.834 -5.654 -17.102 1.00 1.00 C ATOM 155 CG1 VAL A 695 33.032 -4.403 -16.740 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.823 -5.325 -18.221 1.00 1.00 C ATOM 0 HA VAL A 695 35.323 -5.382 -15.564 1.00 1.00 H new ATOM 0 HB VAL A 695 33.147 -6.432 -17.435 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.481 -4.058 -17.615 1.00 1.00 H new ATOM 0 HG12 VAL A 695 32.331 -4.639 -15.940 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.712 -3.619 -16.407 1.00 1.00 H new ATOM 0 HG21 VAL A 695 34.278 -4.975 -19.097 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.507 -4.546 -17.885 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.390 -6.219 -18.480 1.00 1.00 H new ATOM 166 N VAL A 696 32.940 -7.522 -14.798 1.00 1.00 N ATOM 167 CA VAL A 696 31.968 -7.880 -13.773 1.00 1.00 C ATOM 168 C VAL A 696 32.645 -8.184 -12.444 1.00 1.00 C ATOM 169 O VAL A 696 32.182 -7.744 -11.391 1.00 1.00 O ATOM 170 CB VAL A 696 31.173 -9.102 -14.230 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.255 -9.571 -13.099 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.333 -8.726 -15.452 1.00 1.00 C ATOM 0 H VAL A 696 33.025 -8.202 -15.554 1.00 1.00 H new ATOM 0 HA VAL A 696 31.301 -7.030 -13.627 1.00 1.00 H new ATOM 0 HB VAL A 696 31.859 -9.908 -14.491 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.689 -10.443 -13.428 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.856 -9.835 -12.229 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.565 -8.770 -12.834 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.763 -9.594 -15.783 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.647 -7.921 -15.188 1.00 1.00 H new ATOM 0 HG23 VAL A 696 30.989 -8.395 -16.257 1.00 1.00 H new ATOM 182 N LEU A 697 33.738 -8.933 -12.489 1.00 1.00 N ATOM 183 CA LEU A 697 34.443 -9.268 -11.260 1.00 1.00 C ATOM 184 C LEU A 697 34.938 -8.000 -10.570 1.00 1.00 C ATOM 185 O LEU A 697 34.820 -7.868 -9.352 1.00 1.00 O ATOM 186 CB LEU A 697 35.625 -10.188 -11.577 1.00 1.00 C ATOM 187 CG LEU A 697 35.098 -11.567 -11.998 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.255 -12.429 -12.508 1.00 1.00 C ATOM 189 CD2 LEU A 697 34.429 -12.268 -10.807 1.00 1.00 C ATOM 0 H LEU A 697 34.148 -9.313 -13.342 1.00 1.00 H new ATOM 0 HA LEU A 697 33.757 -9.784 -10.588 1.00 1.00 H new ATOM 0 HB2 LEU A 697 36.231 -9.759 -12.375 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.270 -10.284 -10.704 1.00 1.00 H new ATOM 0 HG LEU A 697 34.363 -11.432 -12.792 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.876 -13.407 -12.806 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.720 -11.943 -13.366 1.00 1.00 H new ATOM 0 HD13 LEU A 697 36.994 -12.552 -11.716 1.00 1.00 H new ATOM 0 HD21 LEU A 697 34.060 -13.245 -11.120 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.156 -12.395 -10.004 1.00 1.00 H new ATOM 0 HD23 LEU A 697 33.596 -11.663 -10.450 1.00 1.00 H new ATOM 201 N LEU A 698 35.487 -7.065 -11.340 1.00 1.00 N ATOM 202 CA LEU A 698 35.980 -5.818 -10.763 1.00 1.00 C ATOM 203 C LEU A 698 34.830 -5.021 -10.152 1.00 1.00 C ATOM 204 O LEU A 698 34.958 -4.476 -9.056 1.00 1.00 O ATOM 205 CB LEU A 698 36.678 -4.977 -11.836 1.00 1.00 C ATOM 206 CG LEU A 698 37.985 -5.657 -12.263 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.557 -4.928 -13.479 1.00 1.00 C ATOM 208 CD2 LEU A 698 39.012 -5.620 -11.122 1.00 1.00 C ATOM 0 H LEU A 698 35.601 -7.144 -12.351 1.00 1.00 H new ATOM 0 HA LEU A 698 36.696 -6.063 -9.979 1.00 1.00 H new ATOM 0 HB2 LEU A 698 36.023 -4.855 -12.698 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.886 -3.979 -11.450 1.00 1.00 H new ATOM 0 HG LEU A 698 37.775 -6.697 -12.512 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.486 -5.407 -13.787 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.839 -4.968 -14.298 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.754 -3.888 -13.220 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.932 -6.107 -11.445 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.224 -4.584 -10.857 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.610 -6.142 -10.254 1.00 1.00 H new ATOM 220 N SER A 699 33.708 -4.960 -10.864 1.00 1.00 N ATOM 221 CA SER A 699 32.555 -4.223 -10.357 1.00 1.00 C ATOM 222 C SER A 699 32.121 -4.798 -9.013 1.00 1.00 C ATOM 223 O SER A 699 31.844 -4.058 -8.069 1.00 1.00 O ATOM 224 CB SER A 699 31.394 -4.303 -11.351 1.00 1.00 C ATOM 225 OG SER A 699 31.788 -3.726 -12.590 1.00 1.00 O ATOM 0 H SER A 699 33.573 -5.401 -11.774 1.00 1.00 H new ATOM 0 HA SER A 699 32.838 -3.178 -10.228 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.099 -5.342 -11.499 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.525 -3.779 -10.954 1.00 1.00 H new ATOM 0 HG SER A 699 32.398 -4.336 -13.056 1.00 1.00 H new ATOM 231 N VAL A 700 32.076 -6.123 -8.929 1.00 1.00 N ATOM 232 CA VAL A 700 31.691 -6.790 -7.689 1.00 1.00 C ATOM 233 C VAL A 700 32.704 -6.487 -6.587 1.00 1.00 C ATOM 234 O VAL A 700 32.334 -6.173 -5.456 1.00 1.00 O ATOM 235 CB VAL A 700 31.625 -8.300 -7.913 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.431 -9.006 -6.571 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.451 -8.625 -8.839 1.00 1.00 C ATOM 0 H VAL A 700 32.300 -6.754 -9.699 1.00 1.00 H new ATOM 0 HA VAL A 700 30.711 -6.421 -7.385 1.00 1.00 H new ATOM 0 HB VAL A 700 32.553 -8.643 -8.370 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.384 -10.083 -6.730 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.268 -8.773 -5.913 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.503 -8.666 -6.112 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.402 -9.702 -9.000 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.522 -8.284 -8.382 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.591 -8.121 -9.795 1.00 1.00 H new ATOM 247 N MET A 701 33.985 -6.602 -6.923 1.00 1.00 N ATOM 248 CA MET A 701 35.041 -6.353 -5.950 1.00 1.00 C ATOM 249 C MET A 701 34.997 -4.913 -5.459 1.00 1.00 C ATOM 250 O MET A 701 35.221 -4.644 -4.279 1.00 1.00 O ATOM 251 CB MET A 701 36.401 -6.645 -6.583 1.00 1.00 C ATOM 252 CG MET A 701 36.599 -8.158 -6.666 1.00 1.00 C ATOM 253 SD MET A 701 38.159 -8.520 -7.511 1.00 1.00 S ATOM 254 CE MET A 701 39.282 -7.931 -6.216 1.00 1.00 C ATOM 0 H MET A 701 34.314 -6.863 -7.852 1.00 1.00 H new ATOM 0 HA MET A 701 34.887 -7.011 -5.095 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.455 -6.203 -7.578 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.197 -6.194 -5.990 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.607 -8.589 -5.665 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.768 -8.615 -7.203 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.248 -8.425 -6.319 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.414 -6.853 -6.311 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.860 -8.160 -5.237 1.00 1.00 H new ATOM 264 N GLY A 702 34.694 -3.993 -6.367 1.00 1.00 N ATOM 265 CA GLY A 702 34.607 -2.590 -5.992 1.00 1.00 C ATOM 266 C GLY A 702 33.487 -2.394 -4.978 1.00 1.00 C ATOM 267 O GLY A 702 33.637 -1.666 -3.997 1.00 1.00 O ATOM 0 H GLY A 702 34.508 -4.189 -7.350 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.555 -2.258 -5.569 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.421 -1.979 -6.875 1.00 1.00 H new ATOM 271 N ALA A 703 32.354 -3.045 -5.238 1.00 1.00 N ATOM 272 CA ALA A 703 31.195 -2.937 -4.361 1.00 1.00 C ATOM 273 C ALA A 703 31.542 -3.387 -2.949 1.00 1.00 C ATOM 274 O ALA A 703 31.132 -2.762 -1.973 1.00 1.00 O ATOM 275 CB ALA A 703 30.055 -3.803 -4.900 1.00 1.00 C ATOM 0 H ALA A 703 32.217 -3.651 -6.047 1.00 1.00 H new ATOM 0 HA ALA A 703 30.885 -1.893 -4.332 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.191 -3.719 -4.241 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.783 -3.465 -5.900 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.378 -4.843 -4.944 1.00 1.00 H new ATOM 281 N ILE A 704 32.296 -4.475 -2.849 1.00 1.00 N ATOM 282 CA ILE A 704 32.677 -4.992 -1.542 1.00 1.00 C ATOM 283 C ILE A 704 33.545 -3.973 -0.806 1.00 1.00 C ATOM 284 O ILE A 704 33.374 -3.748 0.391 1.00 1.00 O ATOM 285 CB ILE A 704 33.443 -6.307 -1.695 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.501 -7.388 -2.241 1.00 1.00 C ATOM 287 CG2 ILE A 704 33.970 -6.742 -0.326 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.314 -8.618 -2.657 1.00 1.00 C ATOM 0 H ILE A 704 32.650 -5.008 -3.643 1.00 1.00 H new ATOM 0 HA ILE A 704 31.771 -5.174 -0.963 1.00 1.00 H new ATOM 0 HB ILE A 704 34.275 -6.168 -2.385 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.769 -7.664 -1.482 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.945 -7.002 -3.095 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.517 -7.679 -0.428 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.636 -5.974 0.068 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.133 -6.883 0.358 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.642 -9.384 -3.044 1.00 1.00 H new ATOM 0 HD12 ILE A 704 34.029 -8.337 -3.431 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.850 -9.009 -1.792 1.00 1.00 H new ATOM 300 N LEU A 705 34.488 -3.375 -1.521 1.00 1.00 N ATOM 301 CA LEU A 705 35.387 -2.399 -0.914 1.00 1.00 C ATOM 302 C LEU A 705 34.633 -1.162 -0.418 1.00 1.00 C ATOM 303 O LEU A 705 34.910 -0.656 0.672 1.00 1.00 O ATOM 304 CB LEU A 705 36.451 -1.972 -1.937 1.00 1.00 C ATOM 305 CG LEU A 705 37.417 -0.952 -1.317 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.129 -1.573 -0.113 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.456 -0.546 -2.364 1.00 1.00 C ATOM 0 H LEU A 705 34.651 -3.545 -2.513 1.00 1.00 H new ATOM 0 HA LEU A 705 35.859 -2.872 -0.053 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.006 -2.846 -2.279 1.00 1.00 H new ATOM 0 HB3 LEU A 705 35.968 -1.538 -2.813 1.00 1.00 H new ATOM 0 HG LEU A 705 36.856 -0.077 -0.989 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.813 -0.844 0.321 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.391 -1.869 0.633 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.691 -2.450 -0.435 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.145 0.178 -1.931 1.00 1.00 H new ATOM 0 HD22 LEU A 705 39.011 -1.427 -2.687 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.953 -0.100 -3.222 1.00 1.00 H new ATOM 319 N LEU A 706 33.706 -0.657 -1.231 1.00 1.00 N ATOM 320 CA LEU A 706 32.951 0.548 -0.874 1.00 1.00 C ATOM 321 C LEU A 706 32.082 0.363 0.371 1.00 1.00 C ATOM 322 O LEU A 706 32.023 1.252 1.221 1.00 1.00 O ATOM 323 CB LEU A 706 32.045 0.953 -2.043 1.00 1.00 C ATOM 324 CG LEU A 706 32.889 1.464 -3.219 1.00 1.00 C ATOM 325 CD1 LEU A 706 31.989 1.649 -4.440 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.547 2.807 -2.868 1.00 1.00 C ATOM 0 H LEU A 706 33.459 -1.059 -2.136 1.00 1.00 H new ATOM 0 HA LEU A 706 33.686 1.323 -0.655 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.446 0.099 -2.360 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.350 1.728 -1.721 1.00 1.00 H new ATOM 0 HG LEU A 706 33.671 0.735 -3.434 1.00 1.00 H new ATOM 0 HD11 LEU A 706 32.583 2.012 -5.278 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.534 0.695 -4.704 1.00 1.00 H new ATOM 0 HD13 LEU A 706 31.207 2.373 -4.209 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.141 3.153 -3.714 1.00 1.00 H new ATOM 0 HD22 LEU A 706 32.775 3.542 -2.642 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.193 2.680 -1.999 1.00 1.00 H new ATOM 338 N ILE A 707 31.413 -0.779 0.489 1.00 1.00 N ATOM 339 CA ILE A 707 30.567 -1.020 1.656 1.00 1.00 C ATOM 340 C ILE A 707 31.424 -1.241 2.899 1.00 1.00 C ATOM 341 O ILE A 707 31.082 -0.787 3.991 1.00 1.00 O ATOM 342 CB ILE A 707 29.641 -2.220 1.420 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.764 -2.448 2.658 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.468 -3.473 1.145 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.759 -3.571 2.383 1.00 1.00 C ATOM 0 H ILE A 707 31.437 -1.538 -0.192 1.00 1.00 H new ATOM 0 HA ILE A 707 29.946 -0.138 1.815 1.00 1.00 H new ATOM 0 HB ILE A 707 29.007 -2.013 0.558 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.387 -2.707 3.514 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.236 -1.530 2.915 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.802 -4.319 0.979 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.083 -3.316 0.259 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.111 -3.680 2.001 1.00 1.00 H new ATOM 0 HD11 ILE A 707 27.139 -3.729 3.266 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.126 -3.295 1.540 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.296 -4.490 2.148 1.00 1.00 H new ATOM 357 N GLY A 708 32.539 -1.943 2.723 1.00 1.00 N ATOM 358 CA GLY A 708 33.427 -2.206 3.848 1.00 1.00 C ATOM 359 C GLY A 708 33.902 -0.898 4.471 1.00 1.00 C ATOM 360 O GLY A 708 33.940 -0.759 5.693 1.00 1.00 O ATOM 0 H GLY A 708 32.844 -2.333 1.831 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.908 -2.805 4.596 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.285 -2.789 3.513 1.00 1.00 H new ATOM 364 N LEU A 709 34.263 0.065 3.625 1.00 1.00 N ATOM 365 CA LEU A 709 34.729 1.354 4.122 1.00 1.00 C ATOM 366 C LEU A 709 33.620 2.047 4.909 1.00 1.00 C ATOM 367 O LEU A 709 33.861 2.599 5.985 1.00 1.00 O ATOM 368 CB LEU A 709 35.162 2.244 2.948 1.00 1.00 C ATOM 369 CG LEU A 709 35.676 3.596 3.465 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.876 3.374 4.389 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.107 4.466 2.281 1.00 1.00 C ATOM 0 H LEU A 709 34.242 -0.021 2.609 1.00 1.00 H new ATOM 0 HA LEU A 709 35.582 1.187 4.780 1.00 1.00 H new ATOM 0 HB2 LEU A 709 35.943 1.746 2.374 1.00 1.00 H new ATOM 0 HB3 LEU A 709 34.321 2.401 2.273 1.00 1.00 H new ATOM 0 HG LEU A 709 34.879 4.094 4.017 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.237 4.336 4.753 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.575 2.756 5.234 1.00 1.00 H new ATOM 0 HD13 LEU A 709 37.672 2.873 3.838 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.472 5.425 2.648 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.901 3.963 1.730 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.255 4.630 1.621 1.00 1.00 H new ATOM 383 N ALA A 710 32.406 2.012 4.370 1.00 1.00 N ATOM 384 CA ALA A 710 31.284 2.644 5.051 1.00 1.00 C ATOM 385 C ALA A 710 31.092 2.024 6.431 1.00 1.00 C ATOM 386 O ALA A 710 30.805 2.723 7.398 1.00 1.00 O ATOM 387 CB ALA A 710 30.003 2.482 4.231 1.00 1.00 C ATOM 0 H ALA A 710 32.177 1.563 3.483 1.00 1.00 H new ATOM 0 HA ALA A 710 31.501 3.706 5.162 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.174 2.959 4.753 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.134 2.949 3.255 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.787 1.422 4.100 1.00 1.00 H new ATOM 393 N ALA A 711 31.262 0.711 6.517 1.00 1.00 N ATOM 394 CA ALA A 711 31.105 0.028 7.796 1.00 1.00 C ATOM 395 C ALA A 711 32.184 0.479 8.781 1.00 1.00 C ATOM 396 O ALA A 711 31.910 0.670 9.966 1.00 1.00 O ATOM 397 CB ALA A 711 31.173 -1.489 7.595 1.00 1.00 C ATOM 0 H ALA A 711 31.504 0.106 5.732 1.00 1.00 H new ATOM 0 HA ALA A 711 30.130 0.286 8.210 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.055 -1.989 8.556 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.375 -1.803 6.922 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.138 -1.756 7.163 1.00 1.00 H new ATOM 403 N LEU A 712 33.413 0.633 8.290 1.00 1.00 N ATOM 404 CA LEU A 712 34.527 1.048 9.144 1.00 1.00 C ATOM 405 C LEU A 712 34.293 2.445 9.723 1.00 1.00 C ATOM 406 O LEU A 712 34.536 2.685 10.906 1.00 1.00 O ATOM 407 CB LEU A 712 35.826 1.045 8.324 1.00 1.00 C ATOM 408 CG LEU A 712 37.023 1.448 9.199 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.152 0.492 10.387 1.00 1.00 C ATOM 410 CD2 LEU A 712 38.304 1.382 8.364 1.00 1.00 C ATOM 0 H LEU A 712 33.662 0.478 7.313 1.00 1.00 H new ATOM 0 HA LEU A 712 34.604 0.344 9.973 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.994 0.053 7.904 1.00 1.00 H new ATOM 0 HB3 LEU A 712 35.734 1.735 7.485 1.00 1.00 H new ATOM 0 HG LEU A 712 36.868 2.462 9.568 1.00 1.00 H new ATOM 0 HD11 LEU A 712 38.003 0.787 11.000 1.00 1.00 H new ATOM 0 HD12 LEU A 712 36.242 0.531 10.986 1.00 1.00 H new ATOM 0 HD13 LEU A 712 37.302 -0.524 10.022 1.00 1.00 H new ATOM 0 HD21 LEU A 712 39.156 1.667 8.981 1.00 1.00 H new ATOM 0 HD22 LEU A 712 38.447 0.366 7.996 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.223 2.066 7.519 1.00 1.00 H new ATOM 422 N LEU A 713 33.814 3.357 8.884 1.00 1.00 N ATOM 423 CA LEU A 713 33.545 4.723 9.326 1.00 1.00 C ATOM 424 C LEU A 713 32.366 4.757 10.297 1.00 1.00 C ATOM 425 O LEU A 713 32.377 5.489 11.288 1.00 1.00 O ATOM 426 CB LEU A 713 33.232 5.607 8.118 1.00 1.00 C ATOM 427 CG LEU A 713 34.482 5.757 7.240 1.00 1.00 C ATOM 428 CD1 LEU A 713 34.105 6.468 5.941 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.558 6.573 7.970 1.00 1.00 C ATOM 0 H LEU A 713 33.605 3.179 7.902 1.00 1.00 H new ATOM 0 HA LEU A 713 34.432 5.098 9.837 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.420 5.169 7.537 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.893 6.587 8.452 1.00 1.00 H new ATOM 0 HG LEU A 713 34.879 4.766 7.022 1.00 1.00 H new ATOM 0 HD11 LEU A 713 34.991 6.576 5.315 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.355 5.882 5.410 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.700 7.454 6.170 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.437 6.669 7.332 1.00 1.00 H new ATOM 0 HD22 LEU A 713 35.168 7.564 8.202 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.834 6.066 8.895 1.00 1.00 H new ATOM 441 N ILE A 714 31.351 3.951 10.003 1.00 1.00 N ATOM 442 CA ILE A 714 30.168 3.889 10.854 1.00 1.00 C ATOM 443 C ILE A 714 30.558 3.384 12.235 1.00 1.00 C ATOM 444 O ILE A 714 30.109 3.916 13.250 1.00 1.00 O ATOM 445 CB ILE A 714 29.119 2.969 10.220 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.577 3.629 8.943 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.973 2.722 11.205 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.419 4.583 9.271 1.00 1.00 C ATOM 0 H ILE A 714 31.323 3.337 9.189 1.00 1.00 H new ATOM 0 HA ILE A 714 29.739 4.886 10.954 1.00 1.00 H new ATOM 0 HB ILE A 714 29.578 2.012 9.971 1.00 1.00 H new ATOM 0 HG12 ILE A 714 29.376 4.178 8.445 1.00 1.00 H new ATOM 0 HG13 ILE A 714 28.236 2.861 8.248 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.233 2.067 10.745 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.364 2.251 12.107 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.506 3.672 11.465 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.051 5.039 8.352 1.00 1.00 H new ATOM 0 HD12 ILE A 714 26.612 4.026 9.748 1.00 1.00 H new ATOM 0 HD13 ILE A 714 27.770 5.363 9.947 1.00 1.00 H new ATOM 460 N TRP A 715 31.406 2.364 12.268 1.00 1.00 N ATOM 461 CA TRP A 715 31.854 1.824 13.542 1.00 1.00 C ATOM 462 C TRP A 715 32.527 2.940 14.341 1.00 1.00 C ATOM 463 O TRP A 715 32.277 3.111 15.534 1.00 1.00 O ATOM 464 CB TRP A 715 32.845 0.680 13.303 1.00 1.00 C ATOM 465 CG TRP A 715 33.256 0.034 14.597 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.684 0.232 15.816 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.346 -0.911 14.816 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.346 -0.539 16.751 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.377 -1.257 16.187 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.300 -1.498 13.963 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.318 -2.153 16.695 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.251 -2.399 14.472 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.259 -2.726 15.835 1.00 1.00 C ATOM 0 H TRP A 715 31.790 1.902 11.444 1.00 1.00 H new ATOM 0 HA TRP A 715 31.001 1.436 14.099 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.392 -0.066 12.650 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.727 1.061 12.788 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.849 0.886 16.019 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.101 -0.573 17.741 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.301 -1.254 12.911 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.319 -2.402 17.746 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.980 -2.842 13.809 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.991 -3.420 16.220 1.00 1.00 H new ATOM 484 N LYS A 716 33.392 3.691 13.666 1.00 1.00 N ATOM 485 CA LYS A 716 34.121 4.787 14.302 1.00 1.00 C ATOM 486 C LYS A 716 33.149 5.820 14.873 1.00 1.00 C ATOM 487 O LYS A 716 33.349 6.312 15.985 1.00 1.00 O ATOM 488 CB LYS A 716 35.032 5.453 13.252 1.00 1.00 C ATOM 489 CG LYS A 716 35.930 6.581 13.826 1.00 1.00 C ATOM 490 CD LYS A 716 37.207 6.085 14.557 1.00 1.00 C ATOM 491 CE LYS A 716 36.934 5.466 15.932 1.00 1.00 C ATOM 492 NZ LYS A 716 38.219 5.399 16.685 1.00 1.00 N ATOM 0 H LYS A 716 33.606 3.562 12.677 1.00 1.00 H new ATOM 0 HA LYS A 716 34.721 4.392 15.122 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.667 4.691 12.800 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.412 5.865 12.456 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.228 7.240 13.011 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.340 7.179 14.520 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.709 5.348 13.931 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.894 6.923 14.676 1.00 1.00 H new ATOM 0 HE2 LYS A 716 36.205 6.065 16.479 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.508 4.469 15.821 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 38.051 4.981 17.622 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.899 4.812 16.160 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.605 6.358 16.798 1.00 1.00 H new ATOM 506 N LEU A 717 32.107 6.157 14.116 1.00 1.00 N ATOM 507 CA LEU A 717 31.135 7.147 14.577 1.00 1.00 C ATOM 508 C LEU A 717 30.395 6.673 15.832 1.00 1.00 C ATOM 509 O LEU A 717 30.221 7.442 16.778 1.00 1.00 O ATOM 510 CB LEU A 717 30.121 7.432 13.461 1.00 1.00 C ATOM 511 CG LEU A 717 30.807 8.179 12.307 1.00 1.00 C ATOM 512 CD1 LEU A 717 29.867 8.229 11.100 1.00 1.00 C ATOM 513 CD2 LEU A 717 31.163 9.615 12.722 1.00 1.00 C ATOM 0 H LEU A 717 31.915 5.766 13.194 1.00 1.00 H new ATOM 0 HA LEU A 717 31.679 8.057 14.831 1.00 1.00 H new ATOM 0 HB2 LEU A 717 29.695 6.497 13.098 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.296 8.028 13.851 1.00 1.00 H new ATOM 0 HG LEU A 717 31.723 7.647 12.050 1.00 1.00 H new ATOM 0 HD11 LEU A 717 30.354 8.759 10.281 1.00 1.00 H new ATOM 0 HD12 LEU A 717 29.627 7.214 10.783 1.00 1.00 H new ATOM 0 HD13 LEU A 717 28.950 8.750 11.375 1.00 1.00 H new ATOM 0 HD21 LEU A 717 31.648 10.125 11.889 1.00 1.00 H new ATOM 0 HD22 LEU A 717 30.254 10.151 12.996 1.00 1.00 H new ATOM 0 HD23 LEU A 717 31.840 9.590 13.576 1.00 1.00 H new ATOM 525 N LEU A 718 29.972 5.408 15.847 1.00 1.00 N ATOM 526 CA LEU A 718 29.262 4.869 17.011 1.00 1.00 C ATOM 527 C LEU A 718 30.175 4.859 18.237 1.00 1.00 C ATOM 528 O LEU A 718 29.746 5.170 19.344 1.00 1.00 O ATOM 529 CB LEU A 718 28.762 3.439 16.737 1.00 1.00 C ATOM 530 CG LEU A 718 27.355 3.462 16.111 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.401 4.077 14.710 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.826 2.027 16.009 1.00 1.00 C ATOM 0 H LEU A 718 30.105 4.747 15.082 1.00 1.00 H new ATOM 0 HA LEU A 718 28.404 5.513 17.204 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.455 2.929 16.067 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.742 2.871 17.667 1.00 1.00 H new ATOM 0 HG LEU A 718 26.700 4.064 16.741 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.398 4.085 14.283 1.00 1.00 H new ATOM 0 HD12 LEU A 718 27.777 5.098 14.773 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.061 3.486 14.075 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.830 2.037 15.566 1.00 1.00 H new ATOM 0 HD22 LEU A 718 27.495 1.436 15.383 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.776 1.586 17.005 1.00 1.00 H new ATOM 544 N ILE A 719 31.426 4.480 18.035 1.00 1.00 N ATOM 545 CA ILE A 719 32.388 4.413 19.136 1.00 1.00 C ATOM 546 C ILE A 719 32.676 5.788 19.751 1.00 1.00 C ATOM 547 O ILE A 719 32.776 5.928 20.967 1.00 1.00 O ATOM 548 CB ILE A 719 33.696 3.798 18.637 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.474 2.310 18.325 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.780 3.956 19.708 1.00 1.00 C ATOM 551 CD1 ILE A 719 33.718 1.458 19.577 1.00 1.00 C ATOM 0 H ILE A 719 31.803 4.214 17.125 1.00 1.00 H new ATOM 0 HA ILE A 719 31.945 3.792 19.915 1.00 1.00 H new ATOM 0 HB ILE A 719 34.019 4.309 17.730 1.00 1.00 H new ATOM 0 HG12 ILE A 719 32.457 2.155 17.965 1.00 1.00 H new ATOM 0 HG13 ILE A 719 34.146 1.995 17.527 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.711 3.517 19.350 1.00 1.00 H new ATOM 0 HG22 ILE A 719 34.934 5.015 19.916 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.467 3.449 20.620 1.00 1.00 H new ATOM 0 HD11 ILE A 719 33.557 0.407 19.339 1.00 1.00 H new ATOM 0 HD12 ILE A 719 34.743 1.599 19.919 1.00 1.00 H new ATOM 0 HD13 ILE A 719 33.028 1.762 20.364 1.00 1.00 H new ATOM 563 N THR A 720 32.828 6.793 18.899 1.00 1.00 N ATOM 564 CA THR A 720 33.133 8.149 19.364 1.00 1.00 C ATOM 565 C THR A 720 32.029 8.732 20.253 1.00 1.00 C ATOM 566 O THR A 720 32.315 9.407 21.242 1.00 1.00 O ATOM 567 CB THR A 720 33.361 9.072 18.165 1.00 1.00 C ATOM 568 OG1 THR A 720 34.473 8.602 17.418 1.00 1.00 O ATOM 569 CG2 THR A 720 33.641 10.493 18.659 1.00 1.00 C ATOM 0 H THR A 720 32.747 6.701 17.886 1.00 1.00 H new ATOM 0 HA THR A 720 34.038 8.081 19.968 1.00 1.00 H new ATOM 0 HB THR A 720 32.472 9.078 17.534 1.00 1.00 H new ATOM 0 HG1 THR A 720 34.202 7.830 16.879 1.00 1.00 H new ATOM 0 HG21 THR A 720 33.803 11.150 17.804 1.00 1.00 H new ATOM 0 HG22 THR A 720 32.789 10.852 19.236 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.531 10.491 19.289 1.00 1.00 H new ATOM 577 N ILE A 721 30.773 8.486 19.887 1.00 1.00 N ATOM 578 CA ILE A 721 29.652 9.023 20.666 1.00 1.00 C ATOM 579 C ILE A 721 29.553 8.371 22.049 1.00 1.00 C ATOM 580 O ILE A 721 28.990 8.962 22.971 1.00 1.00 O ATOM 581 CB ILE A 721 28.334 8.858 19.908 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.147 7.397 19.523 1.00 1.00 C ATOM 583 CG2 ILE A 721 28.366 9.712 18.639 1.00 1.00 C ATOM 584 CD1 ILE A 721 26.707 7.167 19.059 1.00 1.00 C ATOM 0 H ILE A 721 30.506 7.931 19.074 1.00 1.00 H new ATOM 0 HA ILE A 721 29.844 10.086 20.813 1.00 1.00 H new ATOM 0 HB ILE A 721 27.509 9.177 20.545 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.843 7.128 18.728 1.00 1.00 H new ATOM 0 HG13 ILE A 721 28.372 6.755 20.374 1.00 1.00 H new ATOM 0 HG21 ILE A 721 27.427 9.595 18.098 1.00 1.00 H new ATOM 0 HG22 ILE A 721 28.501 10.759 18.909 1.00 1.00 H new ATOM 0 HG23 ILE A 721 29.192 9.391 18.005 1.00 1.00 H new ATOM 0 HD11 ILE A 721 26.576 6.120 18.784 1.00 1.00 H new ATOM 0 HD12 ILE A 721 26.020 7.419 19.867 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.498 7.798 18.195 1.00 1.00 H new ATOM 596 N HIS A 722 30.114 7.171 22.211 1.00 1.00 N ATOM 597 CA HIS A 722 30.072 6.515 23.520 1.00 1.00 C ATOM 598 C HIS A 722 30.703 7.420 24.570 1.00 1.00 C ATOM 599 O HIS A 722 30.181 7.550 25.677 1.00 1.00 O ATOM 600 CB HIS A 722 30.819 5.178 23.498 1.00 1.00 C ATOM 601 CG HIS A 722 29.976 4.134 22.822 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.807 4.092 21.449 1.00 1.00 N ATOM 603 CD2 HIS A 722 29.247 3.083 23.321 1.00 1.00 C ATOM 604 CE1 HIS A 722 29.004 3.049 21.170 1.00 1.00 C ATOM 605 NE2 HIS A 722 28.633 2.400 22.276 1.00 1.00 N ATOM 0 H HIS A 722 30.589 6.646 21.477 1.00 1.00 H new ATOM 0 HA HIS A 722 29.027 6.325 23.765 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.767 5.289 22.972 1.00 1.00 H new ATOM 0 HB3 HIS A 722 31.054 4.866 24.516 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.217 4.735 20.772 1.00 1.00 H new ATOM 0 HD2 HIS A 722 29.163 2.825 24.366 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.697 2.771 20.173 1.00 1.00 H new