USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 236 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 Set 1.1: A 3 HIS : no HE2:sc= -5.66! C(o=-14!,f=-19!) USER MOD Set 1.2: A 4 HIS : no HE2:sc= -8.12! C(o=-14!,f=-26!) USER MOD Single : A 1 PHE N :NH3+ 139:sc= 1.08 (180deg=0.276) USER MOD Single : A 11 SER OG : rot 110:sc= 0.0538 USER MOD Single : A 14 LYS NZ :NH3+ 149:sc= -0.221 (180deg=-0.846) USER MOD Single : A 17 HIS : no HE2:sc= -10.6! C(o=-11!,f=-19!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 42.943 5.958 18.287 1.00 0.00 N ATOM 2 CA PHE A 1 41.859 6.669 17.550 1.00 0.00 C ATOM 3 C PHE A 1 42.106 8.179 17.612 1.00 0.00 C ATOM 4 O PHE A 1 41.716 8.842 18.553 1.00 0.00 O ATOM 5 CB PHE A 1 40.509 6.347 18.193 1.00 0.00 C ATOM 6 CG PHE A 1 40.412 4.859 18.442 1.00 0.00 C ATOM 7 CD1 PHE A 1 40.574 4.351 19.737 1.00 0.00 C ATOM 8 CD2 PHE A 1 40.161 3.988 17.374 1.00 0.00 C ATOM 9 CE1 PHE A 1 40.485 2.971 19.963 1.00 0.00 C ATOM 10 CE2 PHE A 1 40.071 2.610 17.602 1.00 0.00 C ATOM 11 CZ PHE A 1 40.233 2.101 18.897 1.00 0.00 C ATOM 0 H1 PHE A 1 42.533 5.178 18.839 1.00 0.00 H new ATOM 0 H2 PHE A 1 43.632 5.577 17.608 1.00 0.00 H new ATOM 0 H3 PHE A 1 43.420 6.623 18.929 1.00 0.00 H new ATOM 0 HA PHE A 1 41.853 6.344 16.510 1.00 0.00 H new ATOM 0 HB2 PHE A 1 40.402 6.891 19.131 1.00 0.00 H new ATOM 0 HB3 PHE A 1 39.697 6.671 17.542 1.00 0.00 H new ATOM 0 HD1 PHE A 1 40.767 5.022 20.561 1.00 0.00 H new ATOM 0 HD2 PHE A 1 40.037 4.380 16.375 1.00 0.00 H new ATOM 0 HE1 PHE A 1 40.611 2.579 20.961 1.00 0.00 H new ATOM 0 HE2 PHE A 1 39.876 1.939 16.779 1.00 0.00 H new ATOM 0 HZ PHE A 1 40.163 1.038 19.072 1.00 0.00 H new ATOM 23 N ILE A 2 42.754 8.730 16.619 1.00 0.00 N ATOM 24 CA ILE A 2 43.027 10.198 16.625 1.00 0.00 C ATOM 25 C ILE A 2 41.884 10.939 15.936 1.00 0.00 C ATOM 26 O ILE A 2 41.002 11.469 16.580 1.00 0.00 O ATOM 27 CB ILE A 2 44.334 10.486 15.883 1.00 0.00 C ATOM 28 CG1 ILE A 2 45.483 9.743 16.568 1.00 0.00 C ATOM 29 CG2 ILE A 2 44.615 11.993 15.913 1.00 0.00 C ATOM 30 CD1 ILE A 2 46.728 9.798 15.682 1.00 0.00 C ATOM 0 H ILE A 2 43.106 8.227 15.804 1.00 0.00 H new ATOM 0 HA ILE A 2 43.112 10.538 17.657 1.00 0.00 H new ATOM 0 HB ILE A 2 44.247 10.150 14.850 1.00 0.00 H new ATOM 0 HG12 ILE A 2 45.694 10.193 17.538 1.00 0.00 H new ATOM 0 HG13 ILE A 2 45.201 8.706 16.753 1.00 0.00 H new ATOM 0 HG21 ILE A 2 45.546 12.200 15.385 1.00 0.00 H new ATOM 0 HG22 ILE A 2 43.797 12.525 15.428 1.00 0.00 H new ATOM 0 HG23 ILE A 2 44.703 12.326 16.947 1.00 0.00 H new ATOM 0 HD11 ILE A 2 47.546 9.269 16.171 1.00 0.00 H new ATOM 0 HD12 ILE A 2 46.513 9.327 14.723 1.00 0.00 H new ATOM 0 HD13 ILE A 2 47.014 10.837 15.520 1.00 0.00 H new ATOM 42 N HIS A 3 41.899 11.002 14.629 1.00 0.00 N ATOM 43 CA HIS A 3 40.810 11.735 13.920 1.00 0.00 C ATOM 44 C HIS A 3 40.671 11.265 12.471 1.00 0.00 C ATOM 45 O HIS A 3 39.696 11.565 11.810 1.00 0.00 O ATOM 46 CB HIS A 3 41.120 13.231 13.936 1.00 0.00 C ATOM 47 CG HIS A 3 42.446 13.507 13.267 1.00 0.00 C ATOM 48 ND1 HIS A 3 42.852 14.799 12.959 1.00 0.00 N ATOM 49 CD2 HIS A 3 43.473 12.686 12.847 1.00 0.00 C ATOM 50 CE1 HIS A 3 44.066 14.720 12.384 1.00 0.00 C ATOM 51 NE2 HIS A 3 44.485 13.458 12.291 1.00 0.00 N ATOM 0 H HIS A 3 42.609 10.583 14.029 1.00 0.00 H new ATOM 0 HA HIS A 3 39.871 11.534 14.435 1.00 0.00 H new ATOM 0 HB2 HIS A 3 40.328 13.777 13.424 1.00 0.00 H new ATOM 0 HB3 HIS A 3 41.143 13.592 14.964 1.00 0.00 H new ATOM 0 HD1 HIS A 3 42.325 15.654 13.137 1.00 0.00 H new ATOM 0 HD2 HIS A 3 43.487 11.610 12.937 1.00 0.00 H new ATOM 0 HE1 HIS A 3 44.631 15.574 12.040 1.00 0.00 H new ATOM 60 N HIS A 4 41.629 10.536 11.968 1.00 0.00 N ATOM 61 CA HIS A 4 41.558 10.040 10.555 1.00 0.00 C ATOM 62 C HIS A 4 41.808 8.537 10.550 1.00 0.00 C ATOM 63 O HIS A 4 41.296 7.820 9.713 1.00 0.00 O ATOM 64 CB HIS A 4 42.591 10.774 9.692 1.00 0.00 C ATOM 65 CG HIS A 4 43.972 10.475 10.183 1.00 0.00 C ATOM 66 ND1 HIS A 4 44.807 11.452 10.707 1.00 0.00 N ATOM 67 CD2 HIS A 4 44.681 9.310 10.227 1.00 0.00 C ATOM 68 CE1 HIS A 4 45.967 10.856 11.040 1.00 0.00 C ATOM 69 NE2 HIS A 4 45.940 9.550 10.767 1.00 0.00 N ATOM 0 H HIS A 4 42.468 10.258 12.477 1.00 0.00 H new ATOM 0 HA HIS A 4 40.571 10.237 10.136 1.00 0.00 H new ATOM 0 HB2 HIS A 4 42.492 10.467 8.651 1.00 0.00 H new ATOM 0 HB3 HIS A 4 42.408 11.848 9.726 1.00 0.00 H new ATOM 0 HD1 HIS A 4 44.583 12.441 10.819 1.00 0.00 H new ATOM 0 HD2 HIS A 4 44.320 8.348 9.893 1.00 0.00 H new ATOM 0 HE1 HIS A 4 46.812 11.370 11.473 1.00 0.00 H new ATOM 78 N ILE A 5 42.549 8.037 11.499 1.00 0.00 N ATOM 79 CA ILE A 5 42.767 6.570 11.549 1.00 0.00 C ATOM 80 C ILE A 5 41.440 5.937 11.964 1.00 0.00 C ATOM 81 O ILE A 5 41.268 4.735 11.938 1.00 0.00 O ATOM 82 CB ILE A 5 43.837 6.235 12.588 1.00 0.00 C ATOM 83 CG1 ILE A 5 43.389 6.765 13.954 1.00 0.00 C ATOM 84 CG2 ILE A 5 45.167 6.885 12.193 1.00 0.00 C ATOM 85 CD1 ILE A 5 44.540 6.657 14.954 1.00 0.00 C ATOM 0 H ILE A 5 43.008 8.576 12.234 1.00 0.00 H new ATOM 0 HA ILE A 5 43.100 6.195 10.581 1.00 0.00 H new ATOM 0 HB ILE A 5 43.973 5.155 12.638 1.00 0.00 H new ATOM 0 HG12 ILE A 5 43.069 7.803 13.864 1.00 0.00 H new ATOM 0 HG13 ILE A 5 42.530 6.197 14.311 1.00 0.00 H new ATOM 0 HG21 ILE A 5 45.926 6.643 12.937 1.00 0.00 H new ATOM 0 HG22 ILE A 5 45.481 6.509 11.219 1.00 0.00 H new ATOM 0 HG23 ILE A 5 45.042 7.967 12.141 1.00 0.00 H new ATOM 0 HD11 ILE A 5 44.216 7.035 15.924 1.00 0.00 H new ATOM 0 HD12 ILE A 5 44.839 5.614 15.053 1.00 0.00 H new ATOM 0 HD13 ILE A 5 45.386 7.245 14.599 1.00 0.00 H new ATOM 97 N ILE A 6 40.502 6.762 12.355 1.00 0.00 N ATOM 98 CA ILE A 6 39.175 6.249 12.787 1.00 0.00 C ATOM 99 C ILE A 6 38.332 5.904 11.553 1.00 0.00 C ATOM 100 O ILE A 6 37.875 4.792 11.394 1.00 0.00 O ATOM 101 CB ILE A 6 38.464 7.323 13.641 1.00 0.00 C ATOM 102 CG1 ILE A 6 38.879 8.725 13.171 1.00 0.00 C ATOM 103 CG2 ILE A 6 38.853 7.165 15.113 1.00 0.00 C ATOM 104 CD1 ILE A 6 37.965 9.777 13.807 1.00 0.00 C ATOM 0 H ILE A 6 40.603 7.776 12.392 1.00 0.00 H new ATOM 0 HA ILE A 6 39.305 5.348 13.387 1.00 0.00 H new ATOM 0 HB ILE A 6 37.387 7.198 13.528 1.00 0.00 H new ATOM 0 HG12 ILE A 6 39.916 8.918 13.445 1.00 0.00 H new ATOM 0 HG13 ILE A 6 38.819 8.787 12.084 1.00 0.00 H new ATOM 0 HG21 ILE A 6 38.347 7.926 15.707 1.00 0.00 H new ATOM 0 HG22 ILE A 6 38.558 6.176 15.463 1.00 0.00 H new ATOM 0 HG23 ILE A 6 39.932 7.280 15.219 1.00 0.00 H new ATOM 0 HD11 ILE A 6 38.264 10.770 13.470 1.00 0.00 H new ATOM 0 HD12 ILE A 6 36.933 9.589 13.511 1.00 0.00 H new ATOM 0 HD13 ILE A 6 38.047 9.722 14.893 1.00 0.00 H new ATOM 116 N GLY A 7 38.136 6.839 10.671 1.00 0.00 N ATOM 117 CA GLY A 7 37.332 6.553 9.450 1.00 0.00 C ATOM 118 C GLY A 7 37.983 5.417 8.674 1.00 0.00 C ATOM 119 O GLY A 7 37.510 5.000 7.635 1.00 0.00 O ATOM 0 H GLY A 7 38.497 7.790 10.741 1.00 0.00 H new ATOM 0 HA2 GLY A 7 36.313 6.283 9.727 1.00 0.00 H new ATOM 0 HA3 GLY A 7 37.267 7.445 8.826 1.00 0.00 H new ATOM 123 N GLY A 8 39.068 4.914 9.180 1.00 0.00 N ATOM 124 CA GLY A 8 39.779 3.791 8.497 1.00 0.00 C ATOM 125 C GLY A 8 39.287 2.467 9.078 1.00 0.00 C ATOM 126 O GLY A 8 39.162 1.476 8.386 1.00 0.00 O ATOM 0 H GLY A 8 39.502 5.232 10.047 1.00 0.00 H new ATOM 0 HA2 GLY A 8 39.592 3.824 7.424 1.00 0.00 H new ATOM 0 HA3 GLY A 8 40.856 3.887 8.636 1.00 0.00 H new ATOM 130 N LEU A 9 38.999 2.456 10.353 1.00 0.00 N ATOM 131 CA LEU A 9 38.503 1.226 11.030 1.00 0.00 C ATOM 132 C LEU A 9 37.167 1.582 11.688 1.00 0.00 C ATOM 133 O LEU A 9 36.198 0.856 11.608 1.00 0.00 O ATOM 134 CB LEU A 9 39.544 0.808 12.085 1.00 0.00 C ATOM 135 CG LEU A 9 38.934 -0.136 13.124 1.00 0.00 C ATOM 136 CD1 LEU A 9 38.351 -1.368 12.426 1.00 0.00 C ATOM 137 CD2 LEU A 9 40.026 -0.580 14.099 1.00 0.00 C ATOM 0 H LEU A 9 39.090 3.267 10.965 1.00 0.00 H new ATOM 0 HA LEU A 9 38.359 0.398 10.336 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.385 0.318 11.595 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.937 1.695 12.582 1.00 0.00 H new ATOM 0 HG LEU A 9 38.141 0.382 13.663 1.00 0.00 H new ATOM 0 HD11 LEU A 9 37.918 -2.037 13.170 1.00 0.00 H new ATOM 0 HD12 LEU A 9 37.577 -1.057 11.724 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.142 -1.889 11.886 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.598 -1.253 14.842 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.814 -1.097 13.552 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.445 0.294 14.599 1.00 0.00 H new ATOM 149 N PHE A 10 37.123 2.714 12.332 1.00 0.00 N ATOM 150 CA PHE A 10 35.880 3.170 13.003 1.00 0.00 C ATOM 151 C PHE A 10 34.660 2.918 12.105 1.00 0.00 C ATOM 152 O PHE A 10 33.553 2.762 12.579 1.00 0.00 O ATOM 153 CB PHE A 10 36.023 4.671 13.274 1.00 0.00 C ATOM 154 CG PHE A 10 35.085 5.090 14.383 1.00 0.00 C ATOM 155 CD1 PHE A 10 33.976 5.894 14.100 1.00 0.00 C ATOM 156 CD2 PHE A 10 35.333 4.673 15.695 1.00 0.00 C ATOM 157 CE1 PHE A 10 33.112 6.281 15.131 1.00 0.00 C ATOM 158 CE2 PHE A 10 34.470 5.060 16.728 1.00 0.00 C ATOM 159 CZ PHE A 10 33.359 5.865 16.446 1.00 0.00 C ATOM 0 H PHE A 10 37.913 3.353 12.422 1.00 0.00 H new ATOM 0 HA PHE A 10 35.733 2.620 13.933 1.00 0.00 H new ATOM 0 HB2 PHE A 10 37.052 4.902 13.550 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.802 5.235 12.368 1.00 0.00 H new ATOM 0 HD1 PHE A 10 33.786 6.216 13.087 1.00 0.00 H new ATOM 0 HD2 PHE A 10 36.190 4.053 15.911 1.00 0.00 H new ATOM 0 HE1 PHE A 10 32.255 6.900 14.913 1.00 0.00 H new ATOM 0 HE2 PHE A 10 34.661 4.738 17.741 1.00 0.00 H new ATOM 0 HZ PHE A 10 32.693 6.165 17.242 1.00 0.00 H new ATOM 169 N SER A 11 34.851 2.887 10.815 1.00 0.00 N ATOM 170 CA SER A 11 33.696 2.655 9.898 1.00 0.00 C ATOM 171 C SER A 11 33.105 1.268 10.148 1.00 0.00 C ATOM 172 O SER A 11 31.947 1.130 10.493 1.00 0.00 O ATOM 173 CB SER A 11 34.163 2.757 8.446 1.00 0.00 C ATOM 174 OG SER A 11 34.437 4.117 8.137 1.00 0.00 O ATOM 0 H SER A 11 35.753 3.012 10.356 1.00 0.00 H new ATOM 0 HA SER A 11 32.933 3.410 10.088 1.00 0.00 H new ATOM 0 HB2 SER A 11 35.056 2.150 8.295 1.00 0.00 H new ATOM 0 HB3 SER A 11 33.396 2.367 7.777 1.00 0.00 H new ATOM 0 HG SER A 11 35.403 4.240 8.029 1.00 0.00 H new ATOM 180 N ALA A 12 33.888 0.237 9.990 1.00 0.00 N ATOM 181 CA ALA A 12 33.364 -1.134 10.233 1.00 0.00 C ATOM 182 C ALA A 12 33.374 -1.384 11.729 1.00 0.00 C ATOM 183 O ALA A 12 32.533 -2.075 12.261 1.00 0.00 O ATOM 184 CB ALA A 12 34.248 -2.172 9.549 1.00 0.00 C ATOM 0 H ALA A 12 34.866 0.285 9.704 1.00 0.00 H new ATOM 0 HA ALA A 12 32.355 -1.216 9.830 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.850 -3.169 9.737 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.265 -1.985 8.475 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.261 -2.105 9.945 1.00 0.00 H new ATOM 190 N GLY A 13 34.316 -0.804 12.420 1.00 0.00 N ATOM 191 CA GLY A 13 34.368 -0.989 13.892 1.00 0.00 C ATOM 192 C GLY A 13 32.981 -0.703 14.451 1.00 0.00 C ATOM 193 O GLY A 13 32.474 -1.431 15.275 1.00 0.00 O ATOM 0 H GLY A 13 35.049 -0.212 12.028 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.676 -2.005 14.138 1.00 0.00 H new ATOM 0 HA3 GLY A 13 35.103 -0.317 14.335 1.00 0.00 H new ATOM 197 N LYS A 14 32.355 0.337 13.970 1.00 0.00 N ATOM 198 CA LYS A 14 30.978 0.669 14.447 1.00 0.00 C ATOM 199 C LYS A 14 30.078 -0.545 14.207 1.00 0.00 C ATOM 200 O LYS A 14 29.373 -0.997 15.086 1.00 0.00 O ATOM 201 CB LYS A 14 30.442 1.871 13.658 1.00 0.00 C ATOM 202 CG LYS A 14 31.070 3.164 14.196 1.00 0.00 C ATOM 203 CD LYS A 14 30.963 4.269 13.142 1.00 0.00 C ATOM 204 CE LYS A 14 29.498 4.464 12.745 1.00 0.00 C ATOM 205 NZ LYS A 14 28.659 4.571 13.972 1.00 0.00 N ATOM 0 H LYS A 14 32.736 0.972 13.268 1.00 0.00 H new ATOM 0 HA LYS A 14 30.995 0.918 15.508 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.674 1.756 12.599 1.00 0.00 H new ATOM 0 HB3 LYS A 14 29.356 1.920 13.743 1.00 0.00 H new ATOM 0 HG2 LYS A 14 30.564 3.471 15.111 1.00 0.00 H new ATOM 0 HG3 LYS A 14 32.116 2.992 14.452 1.00 0.00 H new ATOM 0 HD2 LYS A 14 31.370 5.200 13.535 1.00 0.00 H new ATOM 0 HD3 LYS A 14 31.555 4.007 12.265 1.00 0.00 H new ATOM 0 HE2 LYS A 14 29.391 5.364 12.139 1.00 0.00 H new ATOM 0 HE3 LYS A 14 29.162 3.627 12.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.844 5.189 13.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.321 3.626 14.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 29.226 4.973 14.746 1.00 0.00 H new ATOM 219 N ALA A 15 30.116 -1.078 13.019 1.00 0.00 N ATOM 220 CA ALA A 15 29.285 -2.272 12.695 1.00 0.00 C ATOM 221 C ALA A 15 29.642 -3.408 13.638 1.00 0.00 C ATOM 222 O ALA A 15 28.789 -4.155 14.077 1.00 0.00 O ATOM 223 CB ALA A 15 29.582 -2.730 11.276 1.00 0.00 C ATOM 0 H ALA A 15 30.692 -0.735 12.251 1.00 0.00 H new ATOM 0 HA ALA A 15 28.232 -2.008 12.796 1.00 0.00 H new ATOM 0 HB1 ALA A 15 28.974 -3.603 11.041 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.349 -1.926 10.578 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.637 -2.989 11.191 1.00 0.00 H new ATOM 229 N ILE A 16 30.894 -3.557 13.962 1.00 0.00 N ATOM 230 CA ILE A 16 31.262 -4.658 14.882 1.00 0.00 C ATOM 231 C ILE A 16 30.860 -4.209 16.280 1.00 0.00 C ATOM 232 O ILE A 16 30.502 -5.005 17.131 1.00 0.00 O ATOM 233 CB ILE A 16 32.781 -4.924 14.810 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.114 -5.762 13.563 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.242 -5.686 16.061 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.106 -4.876 12.315 1.00 0.00 C ATOM 0 H ILE A 16 31.664 -2.974 13.635 1.00 0.00 H new ATOM 0 HA ILE A 16 30.757 -5.586 14.614 1.00 0.00 H new ATOM 0 HB ILE A 16 33.297 -3.965 14.754 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.092 -6.229 13.680 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.387 -6.567 13.452 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.315 -5.869 16.001 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.024 -5.093 16.949 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.715 -6.638 16.122 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.343 -5.480 11.439 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.119 -4.430 12.192 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.850 -4.087 12.424 1.00 0.00 H new ATOM 248 N HIS A 17 30.874 -2.929 16.505 1.00 0.00 N ATOM 249 CA HIS A 17 30.453 -2.420 17.832 1.00 0.00 C ATOM 250 C HIS A 17 28.935 -2.601 17.932 1.00 0.00 C ATOM 251 O HIS A 17 28.344 -2.436 18.978 1.00 0.00 O ATOM 252 CB HIS A 17 30.866 -0.935 17.992 1.00 0.00 C ATOM 253 CG HIS A 17 29.656 -0.043 18.090 1.00 0.00 C ATOM 254 ND1 HIS A 17 29.079 0.552 16.979 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.893 0.330 19.160 1.00 0.00 C ATOM 256 CE1 HIS A 17 28.012 1.249 17.403 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.855 1.148 18.726 1.00 0.00 N ATOM 0 H HIS A 17 31.157 -2.218 15.831 1.00 0.00 H new ATOM 0 HA HIS A 17 30.941 -2.970 18.637 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.480 -0.819 18.885 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.478 -0.631 17.143 1.00 0.00 H new ATOM 0 HD1 HIS A 17 29.405 0.475 16.016 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.068 0.035 20.184 1.00 0.00 H new ATOM 0 HE1 HIS A 17 27.362 1.820 16.756 1.00 0.00 H new ATOM 266 N ARG A 18 28.307 -2.957 16.846 1.00 0.00 N ATOM 267 CA ARG A 18 26.834 -3.182 16.870 1.00 0.00 C ATOM 268 C ARG A 18 26.592 -4.666 17.091 1.00 0.00 C ATOM 269 O ARG A 18 25.588 -5.071 17.634 1.00 0.00 O ATOM 270 CB ARG A 18 26.210 -2.741 15.551 1.00 0.00 C ATOM 271 CG ARG A 18 26.135 -1.216 15.526 1.00 0.00 C ATOM 272 CD ARG A 18 25.626 -0.740 14.162 1.00 0.00 C ATOM 273 NE ARG A 18 24.598 -1.691 13.660 1.00 0.00 N ATOM 274 CZ ARG A 18 23.768 -1.321 12.725 1.00 0.00 C ATOM 275 NH1 ARG A 18 22.867 -2.157 12.286 1.00 0.00 N ATOM 276 NH2 ARG A 18 23.839 -0.117 12.229 1.00 0.00 N ATOM 0 H ARG A 18 28.752 -3.102 15.940 1.00 0.00 H new ATOM 0 HA ARG A 18 26.378 -2.599 17.670 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.805 -3.103 14.713 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.214 -3.169 15.443 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.471 -0.863 16.315 1.00 0.00 H new ATOM 0 HG3 ARG A 18 27.119 -0.792 15.725 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.201 0.260 14.249 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.453 -0.675 13.455 1.00 0.00 H new ATOM 0 HE ARG A 18 24.542 -2.633 14.047 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.813 -3.099 12.674 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.217 -1.869 11.555 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.544 0.535 12.572 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.190 0.172 11.498 1.00 0.00 H new ATOM 290 N LEU A 19 27.527 -5.481 16.699 1.00 0.00 N ATOM 291 CA LEU A 19 27.376 -6.940 16.916 1.00 0.00 C ATOM 292 C LEU A 19 27.347 -7.169 18.433 1.00 0.00 C ATOM 293 O LEU A 19 26.600 -7.979 18.943 1.00 0.00 O ATOM 294 CB LEU A 19 28.571 -7.659 16.242 1.00 0.00 C ATOM 295 CG LEU A 19 28.952 -8.969 16.957 1.00 0.00 C ATOM 296 CD1 LEU A 19 27.787 -9.965 16.905 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.162 -9.585 16.248 1.00 0.00 C ATOM 0 H LEU A 19 28.391 -5.197 16.237 1.00 0.00 H new ATOM 0 HA LEU A 19 26.460 -7.337 16.479 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.321 -7.875 15.203 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.433 -6.992 16.230 1.00 0.00 H new ATOM 0 HG LEU A 19 29.187 -8.751 17.999 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.072 -10.885 17.415 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.916 -9.532 17.398 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.543 -10.186 15.866 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.441 -10.514 16.746 1.00 0.00 H new ATOM 0 HD22 LEU A 19 29.908 -9.792 15.209 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.999 -8.888 16.285 1.00 0.00 H new ATOM 309 N ILE A 20 28.153 -6.438 19.152 1.00 0.00 N ATOM 310 CA ILE A 20 28.177 -6.590 20.646 1.00 0.00 C ATOM 311 C ILE A 20 26.851 -6.059 21.195 1.00 0.00 C ATOM 312 O ILE A 20 26.195 -6.693 21.996 1.00 0.00 O ATOM 313 CB ILE A 20 29.401 -5.814 21.243 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.978 -4.825 22.359 1.00 0.00 C ATOM 315 CG2 ILE A 20 30.078 -5.026 20.130 1.00 0.00 C ATOM 316 CD1 ILE A 20 30.209 -4.131 22.942 1.00 0.00 C ATOM 0 H ILE A 20 28.797 -5.742 18.777 1.00 0.00 H new ATOM 0 HA ILE A 20 28.290 -7.637 20.929 1.00 0.00 H new ATOM 0 HB ILE A 20 30.078 -6.548 21.679 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.290 -4.082 21.956 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.445 -5.359 23.146 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.931 -4.483 20.536 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.420 -5.712 19.355 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.368 -4.319 19.701 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.900 -3.439 23.725 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.882 -4.878 23.363 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.724 -3.581 22.154 1.00 0.00 H new ATOM 328 N ARG A 21 26.461 -4.894 20.767 1.00 0.00 N ATOM 329 CA ARG A 21 25.188 -4.311 21.260 1.00 0.00 C ATOM 330 C ARG A 21 24.053 -5.273 20.940 1.00 0.00 C ATOM 331 O ARG A 21 23.190 -5.531 21.755 1.00 0.00 O ATOM 332 CB ARG A 21 24.939 -2.961 20.580 1.00 0.00 C ATOM 333 CG ARG A 21 26.039 -1.973 20.989 1.00 0.00 C ATOM 334 CD ARG A 21 26.001 -0.731 20.085 1.00 0.00 C ATOM 335 NE ARG A 21 26.571 0.429 20.818 1.00 0.00 N ATOM 336 CZ ARG A 21 25.890 0.996 21.775 1.00 0.00 C ATOM 337 NH1 ARG A 21 26.389 2.016 22.416 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.708 0.544 22.092 1.00 0.00 N ATOM 0 H ARG A 21 26.971 -4.320 20.096 1.00 0.00 H new ATOM 0 HA ARG A 21 25.243 -4.154 22.337 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.929 -3.083 19.497 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.961 -2.572 20.866 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.904 -1.678 22.030 1.00 0.00 H new ATOM 0 HG3 ARG A 21 27.015 -2.454 20.918 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.569 -0.914 19.173 1.00 0.00 H new ATOM 0 HD3 ARG A 21 24.975 -0.517 19.784 1.00 0.00 H new ATOM 0 HE ARG A 21 27.496 0.782 20.572 1.00 0.00 H new ATOM 0 HH11 ARG A 21 27.313 2.371 22.169 1.00 0.00 H new ATOM 0 HH12 ARG A 21 25.856 2.459 23.164 1.00 0.00 H new ATOM 0 HH21 ARG A 21 24.316 -0.253 21.591 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.176 0.988 22.841 1.00 0.00 H new ATOM 352 N ARG A 22 24.064 -5.827 19.766 1.00 0.00 N ATOM 353 CA ARG A 22 23.002 -6.799 19.399 1.00 0.00 C ATOM 354 C ARG A 22 23.168 -8.020 20.297 1.00 0.00 C ATOM 355 O ARG A 22 22.262 -8.811 20.476 1.00 0.00 O ATOM 356 CB ARG A 22 23.160 -7.210 17.935 1.00 0.00 C ATOM 357 CG ARG A 22 22.622 -6.099 17.031 1.00 0.00 C ATOM 358 CD ARG A 22 23.108 -6.332 15.601 1.00 0.00 C ATOM 359 NE ARG A 22 22.536 -7.609 15.087 1.00 0.00 N ATOM 360 CZ ARG A 22 23.118 -8.239 14.102 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.618 -9.360 13.659 1.00 0.00 N ATOM 362 NH2 ARG A 22 24.199 -7.747 13.560 1.00 0.00 N ATOM 0 H ARG A 22 24.762 -5.650 19.043 1.00 0.00 H new ATOM 0 HA ARG A 22 22.014 -6.356 19.529 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.210 -7.399 17.711 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.622 -8.139 17.747 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.532 -6.087 17.060 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.961 -5.127 17.389 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.806 -5.502 14.962 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.197 -6.372 15.577 1.00 0.00 H new ATOM 0 HE ARG A 22 21.688 -7.992 15.505 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.773 -9.744 14.082 1.00 0.00 H new ATOM 0 HH12 ARG A 22 23.072 -9.852 12.890 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.589 -6.870 13.906 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.653 -8.239 12.791 1.00 0.00 H new ATOM 376 N ARG A 23 24.333 -8.165 20.872 1.00 0.00 N ATOM 377 CA ARG A 23 24.597 -9.317 21.778 1.00 0.00 C ATOM 378 C ARG A 23 24.330 -8.885 23.221 1.00 0.00 C ATOM 379 O ARG A 23 24.939 -9.381 24.148 1.00 0.00 O ATOM 380 CB ARG A 23 26.064 -9.754 21.635 1.00 0.00 C ATOM 381 CG ARG A 23 26.243 -11.193 22.161 1.00 0.00 C ATOM 382 CD ARG A 23 25.954 -12.204 21.043 1.00 0.00 C ATOM 383 NE ARG A 23 25.632 -13.529 21.642 1.00 0.00 N ATOM 384 CZ ARG A 23 25.569 -14.590 20.884 1.00 0.00 C ATOM 385 NH1 ARG A 23 25.285 -15.752 21.406 1.00 0.00 N ATOM 386 NH2 ARG A 23 25.790 -14.489 19.601 1.00 0.00 N ATOM 0 H ARG A 23 25.119 -7.527 20.750 1.00 0.00 H new ATOM 0 HA ARG A 23 23.946 -10.151 21.517 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.367 -9.701 20.589 1.00 0.00 H new ATOM 0 HB3 ARG A 23 26.710 -9.073 22.189 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.259 -11.329 22.531 1.00 0.00 H new ATOM 0 HG3 ARG A 23 25.571 -11.367 23.002 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.121 -11.858 20.431 1.00 0.00 H new ATOM 0 HD3 ARG A 23 26.818 -12.291 20.385 1.00 0.00 H new ATOM 0 HE ARG A 23 25.461 -13.607 22.644 1.00 0.00 H new ATOM 0 HH11 ARG A 23 25.112 -15.832 22.408 1.00 0.00 H new ATOM 0 HH12 ARG A 23 25.236 -16.580 20.812 1.00 0.00 H new ATOM 0 HH21 ARG A 23 26.012 -13.581 19.192 1.00 0.00 H new ATOM 0 HH22 ARG A 23 25.741 -15.318 19.008 1.00 0.00 H new ATOM 400 N ARG A 24 23.428 -7.961 23.419 1.00 0.00 N ATOM 401 CA ARG A 24 23.131 -7.502 24.801 1.00 0.00 C ATOM 402 C ARG A 24 22.723 -8.714 25.637 1.00 0.00 C ATOM 403 O ARG A 24 21.563 -9.057 25.746 1.00 0.00 O ATOM 404 CB ARG A 24 21.993 -6.472 24.781 1.00 0.00 C ATOM 405 CG ARG A 24 20.926 -6.885 23.763 1.00 0.00 C ATOM 406 CD ARG A 24 19.755 -5.905 23.834 1.00 0.00 C ATOM 407 NE ARG A 24 19.109 -5.995 25.174 1.00 0.00 N ATOM 408 CZ ARG A 24 18.046 -5.283 25.433 1.00 0.00 C ATOM 409 NH1 ARG A 24 17.479 -5.360 26.606 1.00 0.00 N ATOM 410 NH2 ARG A 24 17.550 -4.493 24.522 1.00 0.00 N ATOM 0 H ARG A 24 22.887 -7.507 22.683 1.00 0.00 H new ATOM 0 HA ARG A 24 24.014 -7.031 25.233 1.00 0.00 H new ATOM 0 HB2 ARG A 24 21.548 -6.391 25.773 1.00 0.00 H new ATOM 0 HB3 ARG A 24 22.387 -5.488 24.527 1.00 0.00 H new ATOM 0 HG2 ARG A 24 21.349 -6.892 22.758 1.00 0.00 H new ATOM 0 HG3 ARG A 24 20.581 -7.898 23.971 1.00 0.00 H new ATOM 0 HD2 ARG A 24 20.107 -4.889 23.656 1.00 0.00 H new ATOM 0 HD3 ARG A 24 19.029 -6.132 23.053 1.00 0.00 H new ATOM 0 HE ARG A 24 19.497 -6.612 25.888 1.00 0.00 H new ATOM 0 HH11 ARG A 24 17.867 -5.976 27.320 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.648 -4.804 26.808 1.00 0.00 H new ATOM 0 HH21 ARG A 24 17.993 -4.431 23.605 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.719 -3.937 24.726 1.00 0.00 H new ATOM 424 N ARG A 25 23.687 -9.368 26.215 1.00 0.00 N ATOM 425 CA ARG A 25 23.393 -10.574 27.038 1.00 0.00 C ATOM 426 C ARG A 25 22.442 -10.198 28.178 1.00 0.00 C ATOM 427 O ARG A 25 21.288 -10.585 28.111 1.00 0.00 O ATOM 428 CB ARG A 25 24.702 -11.119 27.622 1.00 0.00 C ATOM 429 CG ARG A 25 25.796 -11.079 26.552 1.00 0.00 C ATOM 430 CD ARG A 25 27.022 -11.851 27.043 1.00 0.00 C ATOM 431 NE ARG A 25 26.640 -13.259 27.338 1.00 0.00 N ATOM 432 CZ ARG A 25 26.371 -14.080 26.359 1.00 0.00 C ATOM 433 NH1 ARG A 25 26.043 -15.316 26.616 1.00 0.00 N ATOM 434 NH2 ARG A 25 26.430 -13.662 25.125 1.00 0.00 N ATOM 435 OXT ARG A 25 22.885 -9.531 29.098 1.00 0.00 O ATOM 0 H ARG A 25 24.674 -9.119 26.153 1.00 0.00 H new ATOM 0 HA ARG A 25 22.925 -11.336 26.415 1.00 0.00 H new ATOM 0 HB2 ARG A 25 25.002 -10.526 28.486 1.00 0.00 H new ATOM 0 HB3 ARG A 25 24.558 -12.141 27.972 1.00 0.00 H new ATOM 0 HG2 ARG A 25 25.427 -11.515 25.624 1.00 0.00 H new ATOM 0 HG3 ARG A 25 26.067 -10.046 26.333 1.00 0.00 H new ATOM 0 HD2 ARG A 25 27.806 -11.827 26.286 1.00 0.00 H new ATOM 0 HD3 ARG A 25 27.428 -11.378 27.938 1.00 0.00 H new ATOM 0 HE ARG A 25 26.588 -13.582 28.304 1.00 0.00 H new ATOM 0 HH11 ARG A 25 25.997 -15.641 27.582 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.833 -15.957 25.851 1.00 0.00 H new ATOM 0 HH21 ARG A 25 26.686 -12.695 24.926 1.00 0.00 H new ATOM 0 HH22 ARG A 25 26.220 -14.302 24.359 1.00 0.00 H new TER 449 ARG A 25