USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 699 SER OG : rot -13:sc= -1.49 USER MOD Single : A 701 MET CE :methyl 156:sc= -0.173 (180deg=-1.02) USER MOD Single : A 720 THR OG1 : rot 59:sc= 0.723 USER MOD Single : A 722 HIS : no HE2:sc= 0.431 K(o=0.43,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 40.721 -15.173 -2.819 1.00 0.19 N ATOM 132 CA LEU A 694 41.287 -14.335 -1.778 1.00 0.17 C ATOM 133 C LEU A 694 41.750 -13.022 -2.374 1.00 0.14 C ATOM 134 O LEU A 694 41.510 -11.963 -1.798 1.00 0.14 O ATOM 135 CB LEU A 694 42.493 -15.025 -1.105 1.00 0.22 C ATOM 136 CG LEU A 694 42.039 -16.030 -0.020 1.00 0.32 C ATOM 137 CD1 LEU A 694 43.229 -16.953 0.382 1.00 0.94 C ATOM 138 CD2 LEU A 694 41.500 -15.269 1.231 1.00 0.92 C ATOM 0 HA LEU A 694 40.514 -14.160 -1.029 1.00 0.17 H new ATOM 0 HB2 LEU A 694 43.084 -15.545 -1.859 1.00 0.22 H new ATOM 0 HB3 LEU A 694 43.141 -14.272 -0.656 1.00 0.22 H new ATOM 0 HG LEU A 694 41.236 -16.646 -0.425 1.00 0.32 H new ATOM 0 HD11 LEU A 694 42.901 -17.658 1.146 1.00 0.94 H new ATOM 0 HD12 LEU A 694 43.575 -17.502 -0.493 1.00 0.94 H new ATOM 0 HD13 LEU A 694 44.044 -16.345 0.775 1.00 0.94 H new ATOM 0 HD21 LEU A 694 41.184 -15.989 1.986 1.00 0.92 H new ATOM 0 HD22 LEU A 694 42.288 -14.636 1.640 1.00 0.92 H new ATOM 0 HD23 LEU A 694 40.651 -14.650 0.942 1.00 0.92 H new ATOM 150 N VAL A 695 42.415 -13.077 -3.525 1.00 0.13 N ATOM 151 CA VAL A 695 42.900 -11.855 -4.151 1.00 0.13 C ATOM 152 C VAL A 695 41.709 -11.045 -4.604 1.00 0.14 C ATOM 153 O VAL A 695 41.633 -9.838 -4.371 1.00 0.15 O ATOM 154 CB VAL A 695 43.817 -12.187 -5.330 1.00 0.15 C ATOM 155 CG1 VAL A 695 44.221 -10.893 -6.039 1.00 0.18 C ATOM 156 CG2 VAL A 695 45.076 -12.917 -4.822 1.00 0.16 C ATOM 0 H VAL A 695 42.626 -13.936 -4.033 1.00 0.13 H new ATOM 0 HA VAL A 695 43.483 -11.275 -3.436 1.00 0.13 H new ATOM 0 HB VAL A 695 43.288 -12.834 -6.029 1.00 0.15 H new ATOM 0 HG11 VAL A 695 44.874 -11.127 -6.879 1.00 0.18 H new ATOM 0 HG12 VAL A 695 43.329 -10.384 -6.404 1.00 0.18 H new ATOM 0 HG13 VAL A 695 44.748 -10.244 -5.340 1.00 0.18 H new ATOM 0 HG21 VAL A 695 45.726 -13.151 -5.665 1.00 0.16 H new ATOM 0 HG22 VAL A 695 45.609 -12.276 -4.120 1.00 0.16 H new ATOM 0 HG23 VAL A 695 44.784 -13.840 -4.321 1.00 0.16 H new ATOM 166 N VAL A 696 40.762 -11.730 -5.232 1.00 0.14 N ATOM 167 CA VAL A 696 39.567 -11.056 -5.683 1.00 0.17 C ATOM 168 C VAL A 696 38.816 -10.552 -4.467 1.00 0.16 C ATOM 169 O VAL A 696 38.284 -9.447 -4.473 1.00 0.16 O ATOM 170 CB VAL A 696 38.672 -11.962 -6.555 1.00 0.20 C ATOM 171 CG1 VAL A 696 37.323 -11.261 -6.836 1.00 0.60 C ATOM 172 CG2 VAL A 696 39.393 -12.260 -7.900 1.00 0.51 C ATOM 0 H VAL A 696 40.801 -12.729 -5.434 1.00 0.14 H new ATOM 0 HA VAL A 696 39.855 -10.220 -6.320 1.00 0.17 H new ATOM 0 HB VAL A 696 38.484 -12.896 -6.025 1.00 0.20 H new ATOM 0 HG11 VAL A 696 36.698 -11.908 -7.452 1.00 0.60 H new ATOM 0 HG12 VAL A 696 36.816 -11.057 -5.893 1.00 0.60 H new ATOM 0 HG13 VAL A 696 37.503 -10.323 -7.361 1.00 0.60 H new ATOM 0 HG21 VAL A 696 38.762 -12.900 -8.517 1.00 0.51 H new ATOM 0 HG22 VAL A 696 39.585 -11.324 -8.425 1.00 0.51 H new ATOM 0 HG23 VAL A 696 40.338 -12.765 -7.702 1.00 0.51 H new ATOM 182 N LEU A 697 38.779 -11.366 -3.407 1.00 0.15 N ATOM 183 CA LEU A 697 38.079 -10.985 -2.182 1.00 0.15 C ATOM 184 C LEU A 697 38.672 -9.720 -1.576 1.00 0.14 C ATOM 185 O LEU A 697 37.935 -8.824 -1.169 1.00 0.15 O ATOM 186 CB LEU A 697 38.160 -12.121 -1.148 1.00 0.17 C ATOM 187 CG LEU A 697 37.135 -11.921 -0.028 1.00 1.12 C ATOM 188 CD1 LEU A 697 35.700 -12.092 -0.575 1.00 1.64 C ATOM 189 CD2 LEU A 697 37.400 -12.968 1.063 1.00 1.59 C ATOM 0 H LEU A 697 39.222 -12.284 -3.375 1.00 0.15 H new ATOM 0 HA LEU A 697 37.038 -10.795 -2.444 1.00 0.15 H new ATOM 0 HB2 LEU A 697 37.984 -13.078 -1.640 1.00 0.17 H new ATOM 0 HB3 LEU A 697 39.163 -12.160 -0.724 1.00 0.17 H new ATOM 0 HG LEU A 697 37.229 -10.915 0.380 1.00 1.12 H new ATOM 0 HD11 LEU A 697 34.983 -11.947 0.233 1.00 1.64 H new ATOM 0 HD12 LEU A 697 35.519 -11.355 -1.358 1.00 1.64 H new ATOM 0 HD13 LEU A 697 35.585 -13.095 -0.987 1.00 1.64 H new ATOM 0 HD21 LEU A 697 36.679 -12.842 1.871 1.00 1.59 H new ATOM 0 HD22 LEU A 697 37.300 -13.968 0.640 1.00 1.59 H new ATOM 0 HD23 LEU A 697 38.409 -12.839 1.454 1.00 1.59 H new ATOM 201 N LEU A 698 40.003 -9.623 -1.531 1.00 0.13 N ATOM 202 CA LEU A 698 40.667 -8.447 -0.994 1.00 0.15 C ATOM 203 C LEU A 698 40.385 -7.264 -1.897 1.00 0.14 C ATOM 204 O LEU A 698 40.014 -6.190 -1.430 1.00 0.15 O ATOM 205 CB LEU A 698 42.181 -8.693 -0.892 1.00 0.16 C ATOM 206 CG LEU A 698 42.484 -9.700 0.240 1.00 0.30 C ATOM 207 CD1 LEU A 698 43.945 -10.199 0.129 1.00 1.10 C ATOM 208 CD2 LEU A 698 42.253 -9.040 1.621 1.00 0.77 C ATOM 0 H LEU A 698 40.638 -10.350 -1.862 1.00 0.13 H new ATOM 0 HA LEU A 698 40.287 -8.238 0.006 1.00 0.15 H new ATOM 0 HB2 LEU A 698 42.559 -9.076 -1.840 1.00 0.16 H new ATOM 0 HB3 LEU A 698 42.697 -7.753 -0.700 1.00 0.16 H new ATOM 0 HG LEU A 698 41.810 -10.551 0.141 1.00 0.30 H new ATOM 0 HD11 LEU A 698 44.149 -10.908 0.931 1.00 1.10 H new ATOM 0 HD12 LEU A 698 44.090 -10.689 -0.834 1.00 1.10 H new ATOM 0 HD13 LEU A 698 44.626 -9.352 0.212 1.00 1.10 H new ATOM 0 HD21 LEU A 698 42.470 -9.761 2.410 1.00 0.77 H new ATOM 0 HD22 LEU A 698 42.911 -8.177 1.727 1.00 0.77 H new ATOM 0 HD23 LEU A 698 41.215 -8.717 1.701 1.00 0.77 H new ATOM 220 N SER A 699 40.534 -7.474 -3.200 1.00 0.14 N ATOM 221 CA SER A 699 40.266 -6.419 -4.162 1.00 0.15 C ATOM 222 C SER A 699 38.810 -6.002 -4.061 1.00 0.14 C ATOM 223 O SER A 699 38.475 -4.826 -4.188 1.00 0.13 O ATOM 224 CB SER A 699 40.536 -6.921 -5.569 1.00 0.17 C ATOM 225 OG SER A 699 39.686 -8.025 -5.814 1.00 0.16 O ATOM 0 H SER A 699 40.836 -8.358 -3.609 1.00 0.14 H new ATOM 0 HA SER A 699 40.914 -5.570 -3.947 1.00 0.15 H new ATOM 0 HB2 SER A 699 40.352 -6.131 -6.297 1.00 0.17 H new ATOM 0 HB3 SER A 699 41.580 -7.214 -5.674 1.00 0.17 H new ATOM 0 HG SER A 699 39.288 -8.325 -4.970 1.00 0.16 H new ATOM 231 N VAL A 700 37.945 -6.986 -3.817 1.00 0.16 N ATOM 232 CA VAL A 700 36.520 -6.718 -3.684 1.00 0.17 C ATOM 233 C VAL A 700 36.318 -5.873 -2.449 1.00 0.15 C ATOM 234 O VAL A 700 35.619 -4.860 -2.474 1.00 0.14 O ATOM 235 CB VAL A 700 35.758 -8.047 -3.565 1.00 0.26 C ATOM 236 CG1 VAL A 700 34.320 -7.795 -3.099 1.00 0.82 C ATOM 237 CG2 VAL A 700 35.741 -8.780 -4.931 1.00 0.52 C ATOM 0 H VAL A 700 38.206 -7.966 -3.709 1.00 0.16 H new ATOM 0 HA VAL A 700 36.141 -6.187 -4.557 1.00 0.17 H new ATOM 0 HB VAL A 700 36.267 -8.671 -2.831 1.00 0.26 H new ATOM 0 HG11 VAL A 700 33.792 -8.745 -3.019 1.00 0.82 H new ATOM 0 HG12 VAL A 700 34.334 -7.304 -2.126 1.00 0.82 H new ATOM 0 HG13 VAL A 700 33.810 -7.156 -3.820 1.00 0.82 H new ATOM 0 HG21 VAL A 700 35.198 -9.720 -4.833 1.00 0.52 H new ATOM 0 HG22 VAL A 700 35.249 -8.153 -5.674 1.00 0.52 H new ATOM 0 HG23 VAL A 700 36.764 -8.983 -5.248 1.00 0.52 H new ATOM 247 N MET A 701 36.957 -6.293 -1.371 1.00 0.16 N ATOM 248 CA MET A 701 36.861 -5.563 -0.131 1.00 0.17 C ATOM 249 C MET A 701 37.391 -4.154 -0.362 1.00 0.15 C ATOM 250 O MET A 701 36.868 -3.191 0.196 1.00 0.15 O ATOM 251 CB MET A 701 37.664 -6.289 0.977 1.00 0.22 C ATOM 252 CG MET A 701 36.711 -6.982 1.963 1.00 1.14 C ATOM 253 SD MET A 701 37.670 -7.984 3.127 1.00 1.76 S ATOM 254 CE MET A 701 38.541 -6.628 3.951 1.00 2.45 C ATOM 0 H MET A 701 37.541 -7.128 -1.334 1.00 0.16 H new ATOM 0 HA MET A 701 35.823 -5.508 0.198 1.00 0.17 H new ATOM 0 HB2 MET A 701 38.331 -7.025 0.528 1.00 0.22 H new ATOM 0 HB3 MET A 701 38.290 -5.573 1.509 1.00 0.22 H new ATOM 0 HG2 MET A 701 36.126 -6.238 2.503 1.00 1.14 H new ATOM 0 HG3 MET A 701 36.005 -7.611 1.421 1.00 1.14 H new ATOM 0 HE1 MET A 701 38.848 -6.945 4.948 1.00 2.45 H new ATOM 0 HE2 MET A 701 39.422 -6.355 3.370 1.00 2.45 H new ATOM 0 HE3 MET A 701 37.879 -5.766 4.032 1.00 2.45 H new ATOM 264 N GLY A 702 38.418 -4.031 -1.208 1.00 0.14 N ATOM 265 CA GLY A 702 38.994 -2.729 -1.522 1.00 0.14 C ATOM 266 C GLY A 702 38.006 -1.884 -2.314 1.00 0.12 C ATOM 267 O GLY A 702 37.835 -0.695 -2.043 1.00 0.14 O ATOM 0 H GLY A 702 38.863 -4.816 -1.684 1.00 0.14 H new ATOM 0 HA2 GLY A 702 39.265 -2.213 -0.601 1.00 0.14 H new ATOM 0 HA3 GLY A 702 39.911 -2.860 -2.096 1.00 0.14 H new ATOM 271 N ALA A 703 37.359 -2.503 -3.299 1.00 0.11 N ATOM 272 CA ALA A 703 36.396 -1.788 -4.128 1.00 0.12 C ATOM 273 C ALA A 703 35.235 -1.283 -3.273 1.00 0.13 C ATOM 274 O ALA A 703 34.760 -0.165 -3.455 1.00 0.14 O ATOM 275 CB ALA A 703 35.884 -2.713 -5.258 1.00 0.14 C ATOM 0 H ALA A 703 37.483 -3.486 -3.540 1.00 0.11 H new ATOM 0 HA ALA A 703 36.886 -0.926 -4.581 1.00 0.12 H new ATOM 0 HB1 ALA A 703 35.165 -2.172 -5.873 1.00 0.14 H new ATOM 0 HB2 ALA A 703 36.723 -3.031 -5.876 1.00 0.14 H new ATOM 0 HB3 ALA A 703 35.402 -3.588 -4.822 1.00 0.14 H new ATOM 281 N ILE A 704 34.792 -2.117 -2.341 1.00 0.14 N ATOM 282 CA ILE A 704 33.687 -1.719 -1.478 1.00 0.17 C ATOM 283 C ILE A 704 34.084 -0.478 -0.691 1.00 0.16 C ATOM 284 O ILE A 704 33.299 0.464 -0.571 1.00 0.17 O ATOM 285 CB ILE A 704 33.348 -2.857 -0.511 1.00 0.20 C ATOM 286 CG1 ILE A 704 32.747 -4.033 -1.293 1.00 0.23 C ATOM 287 CG2 ILE A 704 32.335 -2.374 0.529 1.00 0.24 C ATOM 288 CD1 ILE A 704 32.670 -5.284 -0.400 1.00 0.73 C ATOM 0 H ILE A 704 35.168 -3.049 -2.165 1.00 0.14 H new ATOM 0 HA ILE A 704 32.811 -1.498 -2.089 1.00 0.17 H new ATOM 0 HB ILE A 704 34.259 -3.177 -0.006 1.00 0.20 H new ATOM 0 HG12 ILE A 704 31.751 -3.770 -1.650 1.00 0.23 H new ATOM 0 HG13 ILE A 704 33.356 -4.243 -2.173 1.00 0.23 H new ATOM 0 HG21 ILE A 704 32.099 -3.189 1.213 1.00 0.24 H new ATOM 0 HG22 ILE A 704 32.758 -1.541 1.090 1.00 0.24 H new ATOM 0 HG23 ILE A 704 31.425 -2.047 0.026 1.00 0.24 H new ATOM 0 HD11 ILE A 704 32.242 -6.110 -0.967 1.00 0.73 H new ATOM 0 HD12 ILE A 704 33.671 -5.554 -0.065 1.00 0.73 H new ATOM 0 HD13 ILE A 704 32.042 -5.075 0.466 1.00 0.73 H new ATOM 300 N LEU A 705 35.294 -0.474 -0.149 1.00 0.17 N ATOM 301 CA LEU A 705 35.759 0.661 0.628 1.00 0.18 C ATOM 302 C LEU A 705 35.828 1.917 -0.250 1.00 0.17 C ATOM 303 O LEU A 705 35.401 2.992 0.169 1.00 0.18 O ATOM 304 CB LEU A 705 37.143 0.328 1.245 1.00 0.23 C ATOM 305 CG LEU A 705 37.177 0.686 2.747 1.00 0.92 C ATOM 306 CD1 LEU A 705 36.462 -0.405 3.558 1.00 1.68 C ATOM 307 CD2 LEU A 705 38.632 0.790 3.221 1.00 1.49 C ATOM 0 H LEU A 705 35.965 -1.238 -0.233 1.00 0.17 H new ATOM 0 HA LEU A 705 35.056 0.863 1.436 1.00 0.18 H new ATOM 0 HB2 LEU A 705 37.358 -0.733 1.115 1.00 0.23 H new ATOM 0 HB3 LEU A 705 37.923 0.878 0.718 1.00 0.23 H new ATOM 0 HG LEU A 705 36.673 1.641 2.895 1.00 0.92 H new ATOM 0 HD11 LEU A 705 36.489 -0.148 4.617 1.00 1.68 H new ATOM 0 HD12 LEU A 705 35.426 -0.482 3.229 1.00 1.68 H new ATOM 0 HD13 LEU A 705 36.964 -1.360 3.404 1.00 1.68 H new ATOM 0 HD21 LEU A 705 38.652 1.043 4.281 1.00 1.49 H new ATOM 0 HD22 LEU A 705 39.134 -0.165 3.066 1.00 1.49 H new ATOM 0 HD23 LEU A 705 39.145 1.566 2.653 1.00 1.49 H new ATOM 319 N LEU A 706 36.365 1.783 -1.461 1.00 0.16 N ATOM 320 CA LEU A 706 36.480 2.927 -2.366 1.00 0.17 C ATOM 321 C LEU A 706 35.091 3.491 -2.688 1.00 0.17 C ATOM 322 O LEU A 706 34.892 4.704 -2.725 1.00 0.19 O ATOM 323 CB LEU A 706 37.178 2.471 -3.657 1.00 0.20 C ATOM 324 CG LEU A 706 37.804 3.672 -4.388 1.00 1.16 C ATOM 325 CD1 LEU A 706 39.024 4.207 -3.604 1.00 1.82 C ATOM 326 CD2 LEU A 706 38.237 3.236 -5.799 1.00 1.52 C ATOM 0 H LEU A 706 36.724 0.905 -1.836 1.00 0.16 H new ATOM 0 HA LEU A 706 37.066 3.713 -1.889 1.00 0.17 H new ATOM 0 HB2 LEU A 706 37.951 1.740 -3.420 1.00 0.20 H new ATOM 0 HB3 LEU A 706 36.459 1.975 -4.310 1.00 0.20 H new ATOM 0 HG LEU A 706 37.065 4.470 -4.461 1.00 1.16 H new ATOM 0 HD11 LEU A 706 39.454 5.056 -4.135 1.00 1.82 H new ATOM 0 HD12 LEU A 706 38.708 4.523 -2.610 1.00 1.82 H new ATOM 0 HD13 LEU A 706 39.772 3.419 -3.513 1.00 1.82 H new ATOM 0 HD21 LEU A 706 38.681 4.083 -6.321 1.00 1.52 H new ATOM 0 HD22 LEU A 706 38.969 2.432 -5.723 1.00 1.52 H new ATOM 0 HD23 LEU A 706 37.368 2.883 -6.354 1.00 1.52 H new ATOM 338 N ILE A 707 34.141 2.591 -2.922 1.00 0.15 N ATOM 339 CA ILE A 707 32.773 3.002 -3.247 1.00 0.17 C ATOM 340 C ILE A 707 32.144 3.772 -2.091 1.00 0.16 C ATOM 341 O ILE A 707 31.445 4.759 -2.304 1.00 0.17 O ATOM 342 CB ILE A 707 31.908 1.785 -3.598 1.00 0.20 C ATOM 343 CG1 ILE A 707 32.378 1.200 -4.932 1.00 0.89 C ATOM 344 CG2 ILE A 707 30.440 2.211 -3.730 1.00 0.85 C ATOM 345 CD1 ILE A 707 31.726 -0.167 -5.150 1.00 1.37 C ATOM 0 H ILE A 707 34.287 1.582 -2.894 1.00 0.15 H new ATOM 0 HA ILE A 707 32.822 3.660 -4.115 1.00 0.17 H new ATOM 0 HB ILE A 707 32.001 1.039 -2.809 1.00 0.20 H new ATOM 0 HG12 ILE A 707 32.117 1.873 -5.748 1.00 0.89 H new ATOM 0 HG13 ILE A 707 33.464 1.101 -4.935 1.00 0.89 H new ATOM 0 HG21 ILE A 707 29.830 1.343 -3.979 1.00 0.85 H new ATOM 0 HG22 ILE A 707 30.098 2.636 -2.786 1.00 0.85 H new ATOM 0 HG23 ILE A 707 30.347 2.958 -4.518 1.00 0.85 H new ATOM 0 HD11 ILE A 707 32.061 -0.583 -6.100 1.00 1.37 H new ATOM 0 HD12 ILE A 707 32.010 -0.839 -4.340 1.00 1.37 H new ATOM 0 HD13 ILE A 707 30.642 -0.055 -5.166 1.00 1.37 H new ATOM 357 N GLY A 708 32.376 3.301 -0.875 1.00 0.17 N ATOM 358 CA GLY A 708 31.818 3.946 0.305 1.00 0.17 C ATOM 359 C GLY A 708 32.456 5.306 0.524 1.00 0.17 C ATOM 360 O GLY A 708 31.770 6.258 0.892 1.00 0.17 O ATOM 0 H GLY A 708 32.945 2.477 -0.679 1.00 0.17 H new ATOM 0 HA2 GLY A 708 30.740 4.059 0.189 1.00 0.17 H new ATOM 0 HA3 GLY A 708 31.980 3.317 1.180 1.00 0.17 H new ATOM 364 N LEU A 709 33.763 5.407 0.320 1.00 0.18 N ATOM 365 CA LEU A 709 34.470 6.655 0.518 1.00 0.19 C ATOM 366 C LEU A 709 34.239 7.595 -0.654 1.00 0.19 C ATOM 367 O LEU A 709 34.361 8.810 -0.515 1.00 0.21 O ATOM 368 CB LEU A 709 35.968 6.371 0.709 1.00 0.23 C ATOM 369 CG LEU A 709 36.189 5.624 2.048 1.00 0.42 C ATOM 370 CD1 LEU A 709 37.484 4.804 1.979 1.00 1.36 C ATOM 371 CD2 LEU A 709 36.286 6.628 3.220 1.00 1.05 C ATOM 0 H LEU A 709 34.353 4.633 0.016 1.00 0.18 H new ATOM 0 HA LEU A 709 34.087 7.145 1.414 1.00 0.19 H new ATOM 0 HB2 LEU A 709 36.343 5.771 -0.120 1.00 0.23 H new ATOM 0 HB3 LEU A 709 36.529 7.306 0.705 1.00 0.23 H new ATOM 0 HG LEU A 709 35.340 4.961 2.216 1.00 0.42 H new ATOM 0 HD11 LEU A 709 37.634 4.281 2.923 1.00 1.36 H new ATOM 0 HD12 LEU A 709 37.412 4.078 1.169 1.00 1.36 H new ATOM 0 HD13 LEU A 709 38.327 5.470 1.795 1.00 1.36 H new ATOM 0 HD21 LEU A 709 36.441 6.085 4.152 1.00 1.05 H new ATOM 0 HD22 LEU A 709 37.123 7.305 3.051 1.00 1.05 H new ATOM 0 HD23 LEU A 709 35.362 7.203 3.284 1.00 1.05 H new ATOM 383 N ALA A 710 33.930 7.023 -1.817 1.00 0.19 N ATOM 384 CA ALA A 710 33.721 7.828 -3.019 1.00 0.24 C ATOM 385 C ALA A 710 32.777 9.012 -2.761 1.00 0.17 C ATOM 386 O ALA A 710 33.169 10.163 -2.949 1.00 0.21 O ATOM 387 CB ALA A 710 33.179 6.931 -4.154 1.00 0.35 C ATOM 0 H ALA A 710 33.820 6.018 -1.952 1.00 0.19 H new ATOM 0 HA ALA A 710 34.681 8.249 -3.317 1.00 0.24 H new ATOM 0 HB1 ALA A 710 33.023 7.532 -5.050 1.00 0.35 H new ATOM 0 HB2 ALA A 710 33.898 6.140 -4.368 1.00 0.35 H new ATOM 0 HB3 ALA A 710 32.232 6.487 -3.846 1.00 0.35 H new ATOM 393 N PRO A 711 31.552 8.767 -2.365 1.00 0.12 N ATOM 394 CA PRO A 711 30.569 9.862 -2.122 1.00 0.12 C ATOM 395 C PRO A 711 30.956 10.735 -0.936 1.00 0.10 C ATOM 396 O PRO A 711 30.697 11.935 -0.940 1.00 0.10 O ATOM 397 CB PRO A 711 29.243 9.125 -1.869 1.00 0.19 C ATOM 398 CG PRO A 711 29.645 7.767 -1.392 1.00 0.40 C ATOM 399 CD PRO A 711 30.969 7.444 -2.091 1.00 0.17 C ATOM 0 HA PRO A 711 30.514 10.552 -2.964 1.00 0.12 H new ATOM 0 HB2 PRO A 711 28.639 9.643 -1.124 1.00 0.19 H new ATOM 0 HB3 PRO A 711 28.645 9.064 -2.778 1.00 0.19 H new ATOM 0 HG2 PRO A 711 29.763 7.754 -0.309 1.00 0.40 H new ATOM 0 HG3 PRO A 711 28.884 7.027 -1.638 1.00 0.40 H new ATOM 0 HD2 PRO A 711 31.620 6.843 -1.456 1.00 0.17 H new ATOM 0 HD3 PRO A 711 30.809 6.879 -3.009 1.00 0.17 H new ATOM 407 N LEU A 712 31.628 10.143 0.050 1.00 0.11 N ATOM 408 CA LEU A 712 32.086 10.916 1.190 1.00 0.12 C ATOM 409 C LEU A 712 33.171 11.868 0.723 1.00 0.12 C ATOM 410 O LEU A 712 33.173 13.037 1.091 1.00 0.12 O ATOM 411 CB LEU A 712 32.638 10.004 2.296 1.00 0.15 C ATOM 412 CG LEU A 712 31.486 9.284 3.032 1.00 0.23 C ATOM 413 CD1 LEU A 712 32.011 7.995 3.672 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.927 10.180 4.150 1.00 0.97 C ATOM 0 H LEU A 712 31.861 9.150 0.079 1.00 0.11 H new ATOM 0 HA LEU A 712 31.243 11.470 1.604 1.00 0.12 H new ATOM 0 HB2 LEU A 712 33.316 9.269 1.864 1.00 0.15 H new ATOM 0 HB3 LEU A 712 33.218 10.594 3.006 1.00 0.15 H new ATOM 0 HG LEU A 712 30.702 9.060 2.309 1.00 0.23 H new ATOM 0 HD11 LEU A 712 31.197 7.489 4.191 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.410 7.341 2.897 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.800 8.237 4.384 1.00 1.00 H new ATOM 0 HD21 LEU A 712 30.116 9.661 4.661 1.00 0.97 H new ATOM 0 HD22 LEU A 712 31.719 10.408 4.864 1.00 0.97 H new ATOM 0 HD23 LEU A 712 30.550 11.107 3.719 1.00 0.97 H new ATOM 426 N LEU A 713 34.076 11.373 -0.117 1.00 0.13 N ATOM 427 CA LEU A 713 35.136 12.214 -0.643 1.00 0.15 C ATOM 428 C LEU A 713 34.543 13.299 -1.527 1.00 0.13 C ATOM 429 O LEU A 713 34.900 14.471 -1.414 1.00 0.14 O ATOM 430 CB LEU A 713 36.129 11.371 -1.445 1.00 0.19 C ATOM 431 CG LEU A 713 36.974 10.506 -0.493 1.00 0.32 C ATOM 432 CD1 LEU A 713 37.685 9.415 -1.300 1.00 0.96 C ATOM 433 CD2 LEU A 713 38.028 11.371 0.233 1.00 0.92 C ATOM 0 H LEU A 713 34.094 10.406 -0.442 1.00 0.13 H new ATOM 0 HA LEU A 713 35.663 12.680 0.189 1.00 0.15 H new ATOM 0 HB2 LEU A 713 35.593 10.734 -2.149 1.00 0.19 H new ATOM 0 HB3 LEU A 713 36.778 12.020 -2.033 1.00 0.19 H new ATOM 0 HG LEU A 713 36.317 10.055 0.250 1.00 0.32 H new ATOM 0 HD11 LEU A 713 38.285 8.799 -0.630 1.00 0.96 H new ATOM 0 HD12 LEU A 713 36.944 8.791 -1.800 1.00 0.96 H new ATOM 0 HD13 LEU A 713 38.332 9.877 -2.045 1.00 0.96 H new ATOM 0 HD21 LEU A 713 38.616 10.743 0.902 1.00 0.92 H new ATOM 0 HD22 LEU A 713 38.686 11.835 -0.501 1.00 0.92 H new ATOM 0 HD23 LEU A 713 37.526 12.147 0.812 1.00 0.92 H new ATOM 445 N ILE A 714 33.601 12.909 -2.386 1.00 0.13 N ATOM 446 CA ILE A 714 32.944 13.876 -3.251 1.00 0.16 C ATOM 447 C ILE A 714 32.130 14.840 -2.403 1.00 0.14 C ATOM 448 O ILE A 714 32.210 16.052 -2.586 1.00 0.14 O ATOM 449 CB ILE A 714 32.032 13.170 -4.255 1.00 0.22 C ATOM 450 CG1 ILE A 714 32.887 12.371 -5.238 1.00 0.57 C ATOM 451 CG2 ILE A 714 31.209 14.208 -5.029 1.00 0.39 C ATOM 452 CD1 ILE A 714 31.987 11.435 -6.043 1.00 1.09 C ATOM 0 H ILE A 714 33.283 11.946 -2.498 1.00 0.13 H new ATOM 0 HA ILE A 714 33.704 14.426 -3.805 1.00 0.16 H new ATOM 0 HB ILE A 714 31.358 12.500 -3.721 1.00 0.22 H new ATOM 0 HG12 ILE A 714 33.420 13.047 -5.907 1.00 0.57 H new ATOM 0 HG13 ILE A 714 33.640 11.796 -4.699 1.00 0.57 H new ATOM 0 HG21 ILE A 714 30.561 13.700 -5.743 1.00 0.39 H new ATOM 0 HG22 ILE A 714 30.600 14.783 -4.331 1.00 0.39 H new ATOM 0 HG23 ILE A 714 31.881 14.880 -5.563 1.00 0.39 H new ATOM 0 HD11 ILE A 714 32.593 10.863 -6.746 1.00 1.09 H new ATOM 0 HD12 ILE A 714 31.474 10.752 -5.366 1.00 1.09 H new ATOM 0 HD13 ILE A 714 31.251 12.022 -6.593 1.00 1.09 H new ATOM 464 N TRP A 715 31.366 14.306 -1.454 1.00 0.13 N ATOM 465 CA TRP A 715 30.577 15.147 -0.575 1.00 0.15 C ATOM 466 C TRP A 715 31.547 16.002 0.231 1.00 0.15 C ATOM 467 O TRP A 715 31.390 17.220 0.327 1.00 0.17 O ATOM 468 CB TRP A 715 29.706 14.218 0.294 1.00 0.18 C ATOM 469 CG TRP A 715 28.957 14.916 1.394 1.00 0.33 C ATOM 470 CD1 TRP A 715 28.867 14.423 2.652 1.00 1.22 C ATOM 471 CD2 TRP A 715 28.162 16.149 1.384 1.00 1.19 C ATOM 472 NE1 TRP A 715 28.095 15.268 3.417 1.00 0.98 N ATOM 473 CE2 TRP A 715 27.642 16.346 2.691 1.00 0.90 C ATOM 474 CE3 TRP A 715 27.849 17.114 0.403 1.00 2.53 C ATOM 475 CZ2 TRP A 715 26.845 17.444 3.006 1.00 1.69 C ATOM 476 CZ3 TRP A 715 27.046 18.220 0.723 1.00 3.42 C ATOM 477 CH2 TRP A 715 26.549 18.386 2.021 1.00 2.96 C ATOM 0 H TRP A 715 31.280 13.305 -1.279 1.00 0.13 H new ATOM 0 HA TRP A 715 29.906 15.824 -1.105 1.00 0.15 H new ATOM 0 HB2 TRP A 715 28.989 13.706 -0.349 1.00 0.18 H new ATOM 0 HB3 TRP A 715 30.343 13.451 0.735 1.00 0.18 H new ATOM 0 HD1 TRP A 715 29.328 13.511 3.000 1.00 1.22 H new ATOM 0 HE1 TRP A 715 27.884 15.114 4.403 1.00 0.98 H new ATOM 0 HE3 TRP A 715 28.230 17.001 -0.601 1.00 2.53 H new ATOM 0 HZ2 TRP A 715 26.458 17.565 4.007 1.00 1.69 H new ATOM 0 HZ3 TRP A 715 26.810 18.949 -0.038 1.00 3.42 H new ATOM 0 HH2 TRP A 715 25.937 19.243 2.260 1.00 2.96 H new ATOM 488 N ALA A 716 32.576 15.353 0.782 1.00 0.15 N ATOM 489 CA ALA A 716 33.585 16.067 1.551 1.00 0.18 C ATOM 490 C ALA A 716 34.197 17.174 0.702 1.00 0.15 C ATOM 491 O ALA A 716 34.386 18.282 1.174 1.00 0.15 O ATOM 492 CB ALA A 716 34.695 15.127 2.024 1.00 0.21 C ATOM 0 H ALA A 716 32.727 14.347 0.709 1.00 0.15 H new ATOM 0 HA ALA A 716 33.095 16.494 2.426 1.00 0.18 H new ATOM 0 HB1 ALA A 716 35.432 15.692 2.595 1.00 0.21 H new ATOM 0 HB2 ALA A 716 34.267 14.347 2.655 1.00 0.21 H new ATOM 0 HB3 ALA A 716 35.178 14.671 1.160 1.00 0.21 H new ATOM 498 N LEU A 717 34.500 16.862 -0.562 1.00 0.15 N ATOM 499 CA LEU A 717 35.080 17.843 -1.471 1.00 0.15 C ATOM 500 C LEU A 717 34.103 18.974 -1.727 1.00 0.13 C ATOM 501 O LEU A 717 34.478 20.142 -1.696 1.00 0.13 O ATOM 502 CB LEU A 717 35.476 17.186 -2.812 1.00 0.19 C ATOM 503 CG LEU A 717 36.926 16.655 -2.756 1.00 1.06 C ATOM 504 CD1 LEU A 717 37.111 15.527 -3.787 1.00 1.47 C ATOM 505 CD2 LEU A 717 37.906 17.802 -3.076 1.00 1.58 C ATOM 0 H LEU A 717 34.352 15.940 -0.973 1.00 0.15 H new ATOM 0 HA LEU A 717 35.977 18.245 -0.999 1.00 0.15 H new ATOM 0 HB2 LEU A 717 34.793 16.367 -3.037 1.00 0.19 H new ATOM 0 HB3 LEU A 717 35.381 17.912 -3.620 1.00 0.19 H new ATOM 0 HG LEU A 717 37.126 16.267 -1.757 1.00 1.06 H new ATOM 0 HD11 LEU A 717 38.135 15.157 -3.742 1.00 1.47 H new ATOM 0 HD12 LEU A 717 36.421 14.713 -3.563 1.00 1.47 H new ATOM 0 HD13 LEU A 717 36.907 15.911 -4.787 1.00 1.47 H new ATOM 0 HD21 LEU A 717 38.929 17.428 -3.037 1.00 1.58 H new ATOM 0 HD22 LEU A 717 37.699 18.189 -4.074 1.00 1.58 H new ATOM 0 HD23 LEU A 717 37.783 18.600 -2.344 1.00 1.58 H new ATOM 517 N LEU A 718 32.836 18.636 -1.929 1.00 0.13 N ATOM 518 CA LEU A 718 31.845 19.662 -2.128 1.00 0.14 C ATOM 519 C LEU A 718 31.730 20.463 -0.849 1.00 0.13 C ATOM 520 O LEU A 718 31.738 21.692 -0.876 1.00 0.15 O ATOM 521 CB LEU A 718 30.495 19.054 -2.514 1.00 0.16 C ATOM 522 CG LEU A 718 30.569 18.509 -3.952 1.00 0.27 C ATOM 523 CD1 LEU A 718 29.297 17.710 -4.257 1.00 0.88 C ATOM 524 CD2 LEU A 718 30.721 19.671 -4.966 1.00 0.74 C ATOM 0 H LEU A 718 32.484 17.679 -1.958 1.00 0.13 H new ATOM 0 HA LEU A 718 32.148 20.313 -2.948 1.00 0.14 H new ATOM 0 HB2 LEU A 718 30.234 18.252 -1.823 1.00 0.16 H new ATOM 0 HB3 LEU A 718 29.710 19.807 -2.439 1.00 0.16 H new ATOM 0 HG LEU A 718 31.439 17.859 -4.042 1.00 0.27 H new ATOM 0 HD11 LEU A 718 29.346 17.323 -5.275 1.00 0.88 H new ATOM 0 HD12 LEU A 718 29.212 16.879 -3.556 1.00 0.88 H new ATOM 0 HD13 LEU A 718 28.427 18.359 -4.157 1.00 0.88 H new ATOM 0 HD21 LEU A 718 30.772 19.267 -5.977 1.00 0.74 H new ATOM 0 HD22 LEU A 718 29.864 20.339 -4.885 1.00 0.74 H new ATOM 0 HD23 LEU A 718 31.635 20.225 -4.750 1.00 0.74 H new ATOM 536 N ILE A 719 31.663 19.764 0.283 1.00 0.13 N ATOM 537 CA ILE A 719 31.585 20.413 1.578 1.00 0.15 C ATOM 538 C ILE A 719 32.876 21.163 1.827 1.00 0.14 C ATOM 539 O ILE A 719 32.855 22.315 2.196 1.00 0.16 O ATOM 540 CB ILE A 719 31.351 19.356 2.673 1.00 0.21 C ATOM 541 CG1 ILE A 719 29.879 18.902 2.654 1.00 0.76 C ATOM 542 CG2 ILE A 719 31.709 19.897 4.067 1.00 0.76 C ATOM 543 CD1 ILE A 719 28.918 20.066 2.976 1.00 1.40 C ATOM 0 H ILE A 719 31.662 18.745 0.323 1.00 0.13 H new ATOM 0 HA ILE A 719 30.753 21.117 1.597 1.00 0.15 H new ATOM 0 HB ILE A 719 32.002 18.507 2.464 1.00 0.21 H new ATOM 0 HG12 ILE A 719 29.638 18.491 1.674 1.00 0.76 H new ATOM 0 HG13 ILE A 719 29.736 18.101 3.379 1.00 0.76 H new ATOM 0 HG21 ILE A 719 31.531 19.124 4.814 1.00 0.76 H new ATOM 0 HG22 ILE A 719 32.760 20.186 4.086 1.00 0.76 H new ATOM 0 HG23 ILE A 719 31.090 20.766 4.290 1.00 0.76 H new ATOM 0 HD11 ILE A 719 27.890 19.706 2.953 1.00 1.40 H new ATOM 0 HD12 ILE A 719 29.142 20.459 3.967 1.00 1.40 H new ATOM 0 HD13 ILE A 719 29.042 20.856 2.235 1.00 1.40 H new ATOM 555 N THR A 720 34.006 20.519 1.585 1.00 0.15 N ATOM 556 CA THR A 720 35.276 21.203 1.762 1.00 0.18 C ATOM 557 C THR A 720 35.286 22.390 0.821 1.00 0.17 C ATOM 558 O THR A 720 35.713 23.483 1.183 1.00 0.19 O ATOM 559 CB THR A 720 36.452 20.274 1.436 1.00 0.23 C ATOM 560 OG1 THR A 720 36.336 19.072 2.184 1.00 0.95 O ATOM 561 CG2 THR A 720 37.773 20.963 1.780 1.00 1.09 C ATOM 0 H THR A 720 34.071 19.550 1.274 1.00 0.15 H new ATOM 0 HA THR A 720 35.385 21.521 2.799 1.00 0.18 H new ATOM 0 HB THR A 720 36.435 20.042 0.371 1.00 0.23 H new ATOM 0 HG1 THR A 720 35.484 18.636 1.973 1.00 0.95 H new ATOM 0 HG21 THR A 720 38.603 20.296 1.545 1.00 1.09 H new ATOM 0 HG22 THR A 720 37.868 21.879 1.198 1.00 1.09 H new ATOM 0 HG23 THR A 720 37.791 21.205 2.843 1.00 1.09 H new ATOM 569 N ILE A 721 34.808 22.166 -0.396 1.00 0.16 N ATOM 570 CA ILE A 721 34.766 23.253 -1.372 1.00 0.18 C ATOM 571 C ILE A 721 33.791 24.357 -0.939 1.00 0.16 C ATOM 572 O ILE A 721 34.098 25.545 -1.014 1.00 0.19 O ATOM 573 CB ILE A 721 34.385 22.733 -2.768 1.00 0.22 C ATOM 574 CG1 ILE A 721 35.537 21.845 -3.344 1.00 0.28 C ATOM 575 CG2 ILE A 721 34.088 23.922 -3.708 1.00 0.29 C ATOM 576 CD1 ILE A 721 36.404 22.613 -4.357 1.00 1.07 C ATOM 0 H ILE A 721 34.453 21.269 -0.727 1.00 0.16 H new ATOM 0 HA ILE A 721 35.768 23.679 -1.421 1.00 0.18 H new ATOM 0 HB ILE A 721 33.487 22.120 -2.690 1.00 0.22 H new ATOM 0 HG12 ILE A 721 36.164 21.489 -2.526 1.00 0.28 H new ATOM 0 HG13 ILE A 721 35.111 20.965 -3.825 1.00 0.28 H new ATOM 0 HG21 ILE A 721 33.819 23.547 -4.695 1.00 0.29 H new ATOM 0 HG22 ILE A 721 33.262 24.507 -3.304 1.00 0.29 H new ATOM 0 HG23 ILE A 721 34.974 24.552 -3.788 1.00 0.29 H new ATOM 0 HD11 ILE A 721 37.191 21.959 -4.732 1.00 1.07 H new ATOM 0 HD12 ILE A 721 35.783 22.946 -5.188 1.00 1.07 H new ATOM 0 HD13 ILE A 721 36.853 23.479 -3.869 1.00 1.07 H new ATOM 588 N HIS A 722 32.614 23.927 -0.455 1.00 0.17 N ATOM 589 CA HIS A 722 31.600 24.860 0.034 1.00 0.22 C ATOM 590 C HIS A 722 32.013 25.379 1.415 1.00 0.23 C ATOM 591 O HIS A 722 31.882 26.570 1.695 1.00 0.27 O ATOM 592 CB HIS A 722 30.223 24.179 0.059 1.00 0.30 C ATOM 593 CG HIS A 722 29.684 24.118 -1.354 1.00 0.92 C ATOM 594 ND1 HIS A 722 29.801 22.987 -2.152 1.00 1.59 N ATOM 595 CD2 HIS A 722 29.051 25.058 -2.134 1.00 1.46 C ATOM 596 CE1 HIS A 722 29.251 23.276 -3.349 1.00 2.49 C ATOM 597 NE2 HIS A 722 28.781 24.524 -3.390 1.00 2.46 N ATOM 0 H HIS A 722 32.347 22.944 -0.394 1.00 0.17 H new ATOM 0 HA HIS A 722 31.523 25.715 -0.638 1.00 0.22 H new ATOM 0 HB2 HIS A 722 30.306 23.175 0.475 1.00 0.30 H new ATOM 0 HB3 HIS A 722 29.539 24.734 0.700 1.00 0.30 H new ATOM 0 HD1 HIS A 722 30.225 22.100 -1.882 1.00 1.59 H new ATOM 0 HD2 HIS A 722 28.801 26.060 -1.819 1.00 1.46 H new ATOM 0 HE1 HIS A 722 29.197 22.581 -4.174 1.00 2.49 H new