USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 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 1 PHE N :NH3+ -175:sc= -4.89! (180deg=-5.14!) USER MOD Single : A 9 SER OG : rot -45:sc= 0.546 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 18 GLN : amide:sc= -11.8! C(o=-12!,f=-23!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA PHE A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C PHE A 1 1.131 0.000 -2.451 1.00 0.00 C ATOM 4 O PHE A 1 0.013 0.506 -2.370 1.00 0.00 O ATOM 5 CB PHE A 1 2.908 -1.282 -1.266 1.00 0.00 C ATOM 6 CG PHE A 1 2.077 -2.565 -1.314 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.382 -2.967 -0.216 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.033 -3.304 -2.455 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.610 -4.158 -0.261 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.261 -4.496 -2.500 1.00 0.00 C ATOM 11 CZ PHE A 1 0.566 -4.897 -1.402 1.00 0.00 C ATOM 0 H1 PHE A 1 1.983 0.086 0.801 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.664 0.803 0.008 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.791 -0.889 0.084 1.00 0.00 H new ATOM 0 HA PHE A 1 2.696 0.892 -1.304 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.570 -1.258 -2.131 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.542 -1.305 -0.380 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.417 -2.380 0.690 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.585 -2.985 -3.327 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.058 -4.477 0.611 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.226 -5.083 -3.406 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.021 -5.803 -1.436 1.00 0.00 H new ATOM 21 N LEU A 2 1.618 -0.574 -3.542 1.00 0.00 N ATOM 22 CA LEU A 2 0.819 -0.682 -4.750 1.00 0.00 C ATOM 23 C LEU A 2 -0.662 -0.549 -4.391 1.00 0.00 C ATOM 24 O LEU A 2 -1.351 0.336 -4.898 1.00 0.00 O ATOM 25 CB LEU A 2 1.155 -1.972 -5.501 1.00 0.00 C ATOM 26 CG LEU A 2 0.471 -2.157 -6.857 1.00 0.00 C ATOM 27 CD1 LEU A 2 0.993 -1.142 -7.877 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.619 -3.596 -7.354 1.00 0.00 C ATOM 0 H LEU A 2 2.556 -0.969 -3.614 1.00 0.00 H new ATOM 0 HA LEU A 2 1.056 0.131 -5.436 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.234 -2.010 -5.652 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.892 -2.818 -4.866 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.595 -1.968 -6.731 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.491 -1.295 -8.832 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.793 -0.132 -7.520 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.067 -1.276 -8.006 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.124 -3.700 -8.319 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.677 -3.837 -7.461 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.162 -4.278 -6.637 1.00 0.00 H new ATOM 40 N PRO A 3 -1.121 -1.463 -3.495 1.00 0.00 N ATOM 41 CA PRO A 3 -2.513 -1.468 -3.076 1.00 0.00 C ATOM 42 C PRO A 3 -2.796 -0.322 -2.103 1.00 0.00 C ATOM 43 O PRO A 3 -3.692 0.488 -2.337 1.00 0.00 O ATOM 44 CB PRO A 3 -2.733 -2.839 -2.459 1.00 0.00 C ATOM 45 CG PRO A 3 -1.349 -3.378 -2.134 1.00 0.00 C ATOM 46 CD PRO A 3 -0.331 -2.513 -2.860 1.00 0.00 C ATOM 0 HA PRO A 3 -3.203 -1.304 -3.904 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.346 -2.769 -1.560 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.256 -3.499 -3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.173 -3.354 -1.059 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.260 -4.418 -2.449 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.399 -2.095 -2.167 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.225 -3.091 -3.598 1.00 0.00 H new ATOM 54 N LEU A 4 -2.017 -0.291 -1.033 1.00 0.00 N ATOM 55 CA LEU A 4 -2.204 0.714 0.000 1.00 0.00 C ATOM 56 C LEU A 4 -2.000 2.105 -0.604 1.00 0.00 C ATOM 57 O LEU A 4 -2.676 3.058 -0.220 1.00 0.00 O ATOM 58 CB LEU A 4 -1.298 0.425 1.199 1.00 0.00 C ATOM 59 CG LEU A 4 -1.841 -0.571 2.226 1.00 0.00 C ATOM 60 CD1 LEU A 4 -1.825 -1.996 1.668 1.00 0.00 C ATOM 61 CD2 LEU A 4 -1.079 -0.464 3.549 1.00 0.00 C ATOM 0 H LEU A 4 -1.255 -0.946 -0.858 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.223 0.680 0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.345 0.049 0.827 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.092 1.366 1.709 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.881 -0.318 2.432 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.216 -2.685 2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.445 -2.043 0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.802 -2.276 1.416 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.484 -1.182 4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.024 -0.677 3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.185 0.544 3.950 1.00 0.00 H new ATOM 73 N LEU A 5 -1.065 2.177 -1.540 1.00 0.00 N ATOM 74 CA LEU A 5 -0.746 3.440 -2.183 1.00 0.00 C ATOM 75 C LEU A 5 -1.980 3.954 -2.927 1.00 0.00 C ATOM 76 O LEU A 5 -2.437 5.070 -2.682 1.00 0.00 O ATOM 77 CB LEU A 5 0.490 3.292 -3.073 1.00 0.00 C ATOM 78 CG LEU A 5 1.819 3.729 -2.453 1.00 0.00 C ATOM 79 CD1 LEU A 5 1.866 5.248 -2.273 1.00 0.00 C ATOM 80 CD2 LEU A 5 2.082 2.988 -1.141 1.00 0.00 C ATOM 0 H LEU A 5 -0.518 1.381 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.486 4.191 -1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.577 2.247 -3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.329 3.870 -3.983 1.00 0.00 H new ATOM 0 HG LEU A 5 2.621 3.461 -3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.821 5.533 -1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.757 5.733 -3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.054 5.562 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.033 3.317 -0.721 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.280 3.203 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.121 1.915 -1.331 1.00 0.00 H new ATOM 92 N ILE A 6 -2.485 3.116 -3.820 1.00 0.00 N ATOM 93 CA ILE A 6 -3.653 3.475 -4.607 1.00 0.00 C ATOM 94 C ILE A 6 -4.851 3.668 -3.674 1.00 0.00 C ATOM 95 O ILE A 6 -5.675 4.555 -3.891 1.00 0.00 O ATOM 96 CB ILE A 6 -3.893 2.444 -5.711 1.00 0.00 C ATOM 97 CG1 ILE A 6 -4.150 1.056 -5.119 1.00 0.00 C ATOM 98 CG2 ILE A 6 -2.737 2.435 -6.713 1.00 0.00 C ATOM 99 CD1 ILE A 6 -4.353 0.018 -6.224 1.00 0.00 C ATOM 0 H ILE A 6 -2.107 2.189 -4.016 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.491 4.423 -5.119 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.791 2.732 -6.258 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.309 0.763 -4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.031 1.087 -4.478 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.933 1.693 -7.487 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.644 3.420 -7.170 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.810 2.185 -6.197 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.534 -0.959 -5.776 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.209 0.301 -6.836 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.461 -0.028 -6.848 1.00 0.00 H new ATOM 111 N LEU A 7 -4.909 2.822 -2.656 1.00 0.00 N ATOM 112 CA LEU A 7 -5.998 2.882 -1.695 1.00 0.00 C ATOM 113 C LEU A 7 -5.964 4.232 -0.976 1.00 0.00 C ATOM 114 O LEU A 7 -6.971 4.936 -0.922 1.00 0.00 O ATOM 115 CB LEU A 7 -5.944 1.681 -0.749 1.00 0.00 C ATOM 116 CG LEU A 7 -7.029 1.626 0.328 1.00 0.00 C ATOM 117 CD1 LEU A 7 -8.414 1.445 -0.298 1.00 0.00 C ATOM 118 CD2 LEU A 7 -6.722 0.541 1.362 1.00 0.00 C ATOM 0 H LEU A 7 -4.220 2.092 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.959 2.815 -2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.006 0.771 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.971 1.675 -0.257 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.035 2.580 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.167 1.409 0.489 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.625 2.282 -0.964 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.438 0.515 -0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.509 0.524 2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.672 -0.429 0.868 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.766 0.754 1.840 1.00 0.00 H new ATOM 130 N GLY A 8 -4.795 4.554 -0.443 1.00 0.00 N ATOM 131 CA GLY A 8 -4.615 5.810 0.266 1.00 0.00 C ATOM 132 C GLY A 8 -5.010 6.997 -0.615 1.00 0.00 C ATOM 133 O GLY A 8 -5.647 7.939 -0.144 1.00 0.00 O ATOM 0 H GLY A 8 -3.962 3.967 -0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.218 5.809 1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.575 5.912 0.575 1.00 0.00 H new ATOM 137 N SER A 9 -4.617 6.914 -1.877 1.00 0.00 N ATOM 138 CA SER A 9 -4.923 7.969 -2.828 1.00 0.00 C ATOM 139 C SER A 9 -6.228 7.651 -3.560 1.00 0.00 C ATOM 140 O SER A 9 -6.459 8.140 -4.665 1.00 0.00 O ATOM 141 CB SER A 9 -3.783 8.154 -3.831 1.00 0.00 C ATOM 142 OG SER A 9 -3.971 9.309 -4.645 1.00 0.00 O ATOM 0 H SER A 9 -4.089 6.132 -2.264 1.00 0.00 H new ATOM 0 HA SER A 9 -5.041 8.902 -2.277 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.838 8.238 -3.294 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.711 7.271 -4.466 1.00 0.00 H new ATOM 0 HG SER A 9 -4.899 9.340 -4.959 1.00 0.00 H new ATOM 148 N LEU A 10 -7.048 6.834 -2.915 1.00 0.00 N ATOM 149 CA LEU A 10 -8.322 6.442 -3.493 1.00 0.00 C ATOM 150 C LEU A 10 -9.438 7.288 -2.878 1.00 0.00 C ATOM 151 O LEU A 10 -10.313 6.764 -2.191 1.00 0.00 O ATOM 152 CB LEU A 10 -8.538 4.935 -3.340 1.00 0.00 C ATOM 153 CG LEU A 10 -9.196 4.228 -4.527 1.00 0.00 C ATOM 154 CD1 LEU A 10 -10.624 4.731 -4.742 1.00 0.00 C ATOM 155 CD2 LEU A 10 -8.343 4.367 -5.790 1.00 0.00 C ATOM 0 H LEU A 10 -6.855 6.433 -1.997 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.329 6.635 -4.566 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.572 4.467 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -9.151 4.764 -2.455 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.261 3.164 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.068 4.212 -5.591 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.217 4.537 -3.848 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.606 5.803 -4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.833 3.856 -6.618 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -8.224 5.423 -6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.363 3.922 -5.618 1.00 0.00 H new ATOM 167 N LEU A 11 -9.371 8.584 -3.148 1.00 0.00 N ATOM 168 CA LEU A 11 -10.367 9.508 -2.632 1.00 0.00 C ATOM 169 C LEU A 11 -10.937 10.334 -3.787 1.00 0.00 C ATOM 170 O LEU A 11 -12.101 10.175 -4.152 1.00 0.00 O ATOM 171 CB LEU A 11 -9.777 10.356 -1.503 1.00 0.00 C ATOM 172 CG LEU A 11 -9.383 9.600 -0.233 1.00 0.00 C ATOM 173 CD1 LEU A 11 -8.612 10.507 0.728 1.00 0.00 C ATOM 174 CD2 LEU A 11 -10.608 8.970 0.433 1.00 0.00 C ATOM 0 H LEU A 11 -8.643 9.016 -3.717 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.199 8.962 -2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.895 10.870 -1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.503 11.124 -1.235 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.715 8.786 -0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.344 9.945 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.706 10.867 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.236 11.356 1.006 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.300 8.439 1.333 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.320 9.751 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.078 8.270 -0.258 1.00 0.00 H new ATOM 186 N MET A 12 -10.091 11.197 -4.330 1.00 0.00 N ATOM 187 CA MET A 12 -10.498 12.050 -5.433 1.00 0.00 C ATOM 188 C MET A 12 -9.456 12.033 -6.553 1.00 0.00 C ATOM 189 O MET A 12 -9.337 12.995 -7.310 1.00 0.00 O ATOM 190 CB MET A 12 -10.682 13.483 -4.929 1.00 0.00 C ATOM 191 CG MET A 12 -11.890 13.586 -3.996 1.00 0.00 C ATOM 192 SD MET A 12 -12.030 15.247 -3.358 1.00 0.00 S ATOM 193 CE MET A 12 -11.073 15.084 -1.860 1.00 0.00 C ATOM 0 H MET A 12 -9.125 11.324 -4.026 1.00 0.00 H new ATOM 0 HA MET A 12 -11.439 11.672 -5.832 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.783 13.805 -4.403 1.00 0.00 H new ATOM 0 HB3 MET A 12 -10.814 14.156 -5.776 1.00 0.00 H new ATOM 0 HG2 MET A 12 -12.799 13.317 -4.534 1.00 0.00 H new ATOM 0 HG3 MET A 12 -11.785 12.879 -3.173 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.056 16.038 -1.333 1.00 0.00 H new ATOM 0 HE2 MET A 12 -11.524 14.324 -1.221 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.054 14.790 -2.110 1.00 0.00 H new ATOM 203 N THR A 13 -8.728 10.928 -6.623 1.00 0.00 N ATOM 204 CA THR A 13 -7.690 10.778 -7.628 1.00 0.00 C ATOM 205 C THR A 13 -7.498 9.302 -7.982 1.00 0.00 C ATOM 206 O THR A 13 -7.463 8.448 -7.097 1.00 0.00 O ATOM 207 CB THR A 13 -6.419 11.446 -7.098 1.00 0.00 C ATOM 208 OG1 THR A 13 -6.821 12.784 -6.818 1.00 0.00 O ATOM 209 CG2 THR A 13 -5.344 11.598 -8.177 1.00 0.00 C ATOM 0 H THR A 13 -8.837 10.128 -6.000 1.00 0.00 H new ATOM 0 HA THR A 13 -7.969 11.269 -8.560 1.00 0.00 H new ATOM 0 HB THR A 13 -6.021 10.862 -6.268 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.057 13.289 -6.468 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.464 12.077 -7.749 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.071 10.615 -8.560 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.730 12.211 -8.992 1.00 0.00 H new ATOM 217 N PRO A 14 -7.376 9.040 -9.311 1.00 0.00 N ATOM 218 CA PRO A 14 -7.189 7.682 -9.792 1.00 0.00 C ATOM 219 C PRO A 14 -5.761 7.199 -9.531 1.00 0.00 C ATOM 220 O PRO A 14 -4.918 7.965 -9.065 1.00 0.00 O ATOM 221 CB PRO A 14 -7.536 7.738 -11.271 1.00 0.00 C ATOM 222 CG PRO A 14 -7.454 9.204 -11.664 1.00 0.00 C ATOM 223 CD PRO A 14 -7.413 10.027 -10.386 1.00 0.00 C ATOM 0 HA PRO A 14 -7.822 6.961 -9.274 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.841 7.137 -11.858 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.534 7.340 -11.453 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.564 9.389 -12.266 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.314 9.485 -12.272 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.536 10.674 -10.360 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.288 10.672 -10.302 1.00 0.00 H new ATOM 231 N PRO A 15 -5.527 5.898 -9.849 1.00 0.00 N ATOM 232 CA PRO A 15 -4.213 5.306 -9.661 1.00 0.00 C ATOM 233 C PRO A 15 -3.238 5.782 -10.739 1.00 0.00 C ATOM 234 O PRO A 15 -2.760 4.985 -11.545 1.00 0.00 O ATOM 235 CB PRO A 15 -4.449 3.805 -9.694 1.00 0.00 C ATOM 236 CG PRO A 15 -5.802 3.611 -10.360 1.00 0.00 C ATOM 237 CD PRO A 15 -6.502 4.959 -10.395 1.00 0.00 C ATOM 0 HA PRO A 15 -3.749 5.602 -8.720 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.662 3.298 -10.253 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.445 3.387 -8.687 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.678 3.219 -11.370 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.399 2.885 -9.808 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.787 5.231 -11.411 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.415 4.946 -9.800 1.00 0.00 H new ATOM 245 N VAL A 16 -2.970 7.080 -10.719 1.00 0.00 N ATOM 246 CA VAL A 16 -2.068 7.673 -11.692 1.00 0.00 C ATOM 247 C VAL A 16 -0.667 7.085 -11.506 1.00 0.00 C ATOM 248 O VAL A 16 -0.446 6.270 -10.612 1.00 0.00 O ATOM 249 CB VAL A 16 -2.098 9.198 -11.571 1.00 0.00 C ATOM 250 CG1 VAL A 16 -3.458 9.755 -11.995 1.00 0.00 C ATOM 251 CG2 VAL A 16 -1.742 9.642 -10.151 1.00 0.00 C ATOM 0 H VAL A 16 -3.362 7.737 -10.044 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.388 7.435 -12.706 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.345 9.603 -12.247 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.452 10.841 -11.899 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.655 9.483 -13.032 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.237 9.339 -11.356 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.771 10.730 -10.092 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.460 9.221 -9.447 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.741 9.291 -9.900 1.00 0.00 H new ATOM 261 N ILE A 17 0.242 7.523 -12.364 1.00 0.00 N ATOM 262 CA ILE A 17 1.619 7.067 -12.293 1.00 0.00 C ATOM 263 C ILE A 17 1.691 5.603 -12.732 1.00 0.00 C ATOM 264 O ILE A 17 2.480 5.251 -13.607 1.00 0.00 O ATOM 265 CB ILE A 17 2.196 7.319 -10.898 1.00 0.00 C ATOM 266 CG1 ILE A 17 2.015 8.782 -10.487 1.00 0.00 C ATOM 267 CG2 ILE A 17 3.659 6.879 -10.822 1.00 0.00 C ATOM 268 CD1 ILE A 17 2.339 8.979 -9.005 1.00 0.00 C ATOM 0 H ILE A 17 0.052 8.189 -13.112 1.00 0.00 H new ATOM 0 HA ILE A 17 2.244 7.637 -12.980 1.00 0.00 H new ATOM 0 HB ILE A 17 1.640 6.712 -10.183 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.663 9.416 -11.092 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.989 9.094 -10.683 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.045 7.069 -9.820 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.731 5.814 -11.042 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.246 7.440 -11.549 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.202 10.027 -8.739 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.673 8.362 -8.402 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.373 8.689 -8.817 1.00 0.00 H new ATOM 280 N GLN A 18 0.855 4.789 -12.104 1.00 0.00 N ATOM 281 CA GLN A 18 0.828 3.367 -12.404 1.00 0.00 C ATOM 282 C GLN A 18 -0.186 3.077 -13.512 1.00 0.00 C ATOM 283 O GLN A 18 0.105 2.328 -14.444 1.00 0.00 O ATOM 284 CB GLN A 18 0.519 2.548 -11.149 1.00 0.00 C ATOM 285 CG GLN A 18 1.601 2.744 -10.085 1.00 0.00 C ATOM 286 CD GLN A 18 1.353 1.838 -8.877 1.00 0.00 C ATOM 287 OE1 GLN A 18 1.464 0.625 -8.945 1.00 0.00 O ATOM 288 NE2 GLN A 18 1.010 2.493 -7.772 1.00 0.00 N ATOM 0 H GLN A 18 0.191 5.087 -11.389 1.00 0.00 H new ATOM 0 HA GLN A 18 1.816 3.071 -12.757 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.450 2.845 -10.746 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.447 1.492 -11.409 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.580 2.526 -10.512 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.617 3.786 -9.765 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.935 3.510 -7.784 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.822 1.978 -6.912 1.00 0.00 H new ATOM 297 N ALA A 19 -1.355 3.685 -13.374 1.00 0.00 N ATOM 298 CA ALA A 19 -2.419 3.489 -14.344 1.00 0.00 C ATOM 299 C ALA A 19 -1.907 3.859 -15.738 1.00 0.00 C ATOM 300 O ALA A 19 -2.003 3.061 -16.670 1.00 0.00 O ATOM 301 CB ALA A 19 -3.641 4.313 -13.935 1.00 0.00 C ATOM 0 H ALA A 19 -1.589 4.313 -12.605 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.725 2.443 -14.372 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.439 4.166 -14.663 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.983 3.992 -12.951 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.373 5.369 -13.899 1.00 0.00 H new ATOM 307 N ILE A 20 -1.375 5.068 -15.837 1.00 0.00 N ATOM 308 CA ILE A 20 -0.872 5.563 -17.107 1.00 0.00 C ATOM 309 C ILE A 20 0.256 4.652 -17.594 1.00 0.00 C ATOM 310 O ILE A 20 0.402 4.425 -18.794 1.00 0.00 O ATOM 311 CB ILE A 20 -0.467 7.033 -16.986 1.00 0.00 C ATOM 312 CG1 ILE A 20 0.564 7.229 -15.872 1.00 0.00 C ATOM 313 CG2 ILE A 20 -1.694 7.927 -16.795 1.00 0.00 C ATOM 314 CD1 ILE A 20 1.988 7.062 -16.407 1.00 0.00 C ATOM 0 H ILE A 20 -1.281 5.720 -15.058 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.655 5.533 -17.865 1.00 0.00 H new ATOM 0 HB ILE A 20 0.008 7.333 -17.920 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.450 8.222 -15.436 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.384 6.508 -15.074 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.377 8.967 -16.712 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.360 7.818 -17.651 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.220 7.634 -15.886 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.701 7.206 -15.595 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.106 6.060 -16.820 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.172 7.800 -17.187 1.00 0.00 H new ATOM 326 N HIS A 21 1.026 4.154 -16.638 1.00 0.00 N ATOM 327 CA HIS A 21 2.154 3.295 -16.956 1.00 0.00 C ATOM 328 C HIS A 21 1.645 1.966 -17.516 1.00 0.00 C ATOM 329 O HIS A 21 2.152 1.478 -18.525 1.00 0.00 O ATOM 330 CB HIS A 21 3.062 3.116 -15.737 1.00 0.00 C ATOM 331 CG HIS A 21 3.829 1.816 -15.729 1.00 0.00 C ATOM 332 ND1 HIS A 21 3.375 0.682 -15.078 1.00 0.00 N ATOM 333 CD2 HIS A 21 5.023 1.481 -16.297 1.00 0.00 C ATOM 334 CE1 HIS A 21 4.263 -0.285 -15.254 1.00 0.00 C ATOM 335 NE2 HIS A 21 5.284 0.212 -16.009 1.00 0.00 N ATOM 0 H HIS A 21 0.891 4.329 -15.642 1.00 0.00 H new ATOM 0 HA HIS A 21 2.766 3.764 -17.726 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.770 3.944 -15.699 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.455 3.174 -14.833 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.650 2.137 -16.882 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.191 -1.291 -14.867 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.112 -0.306 -16.304 1.00 0.00 H new ATOM 344 N ASP A 22 0.649 1.417 -16.837 1.00 0.00 N ATOM 345 CA ASP A 22 0.065 0.153 -17.254 1.00 0.00 C ATOM 346 C ASP A 22 -0.604 0.331 -18.618 1.00 0.00 C ATOM 347 O ASP A 22 -0.480 -0.527 -19.491 1.00 0.00 O ATOM 348 CB ASP A 22 -1.001 -0.315 -16.262 1.00 0.00 C ATOM 349 CG ASP A 22 -0.477 -1.165 -15.102 1.00 0.00 C ATOM 350 OD1 ASP A 22 -0.027 -2.296 -15.385 1.00 0.00 O ATOM 351 OD2 ASP A 22 -0.538 -0.663 -13.959 1.00 0.00 O ATOM 0 H ASP A 22 0.231 1.824 -16.000 1.00 0.00 H new ATOM 0 HA ASP A 22 0.863 -0.588 -17.302 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.504 0.561 -15.852 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.752 -0.890 -16.803 1.00 0.00 H new ATOM 356 N ALA A 23 -1.299 1.450 -18.759 1.00 0.00 N ATOM 357 CA ALA A 23 -1.997 1.746 -19.999 1.00 0.00 C ATOM 358 C ALA A 23 -0.973 2.030 -21.100 1.00 0.00 C ATOM 359 O ALA A 23 -1.270 1.874 -22.284 1.00 0.00 O ATOM 360 CB ALA A 23 -2.956 2.918 -19.778 1.00 0.00 C ATOM 0 H ALA A 23 -1.394 2.163 -18.035 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.594 0.891 -20.317 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.480 3.140 -20.708 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.681 2.655 -19.008 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.392 3.795 -19.461 1.00 0.00 H new ATOM 366 N GLN A 24 0.211 2.443 -20.671 1.00 0.00 N ATOM 367 CA GLN A 24 1.284 2.737 -21.606 1.00 0.00 C ATOM 368 C GLN A 24 1.715 1.464 -22.337 1.00 0.00 C ATOM 369 O GLN A 24 2.088 1.513 -23.508 1.00 0.00 O ATOM 370 CB GLN A 24 2.470 3.387 -20.891 1.00 0.00 C ATOM 371 CG GLN A 24 2.445 4.908 -21.057 1.00 0.00 C ATOM 372 CD GLN A 24 3.158 5.330 -22.343 1.00 0.00 C ATOM 373 OE1 GLN A 24 2.723 5.047 -23.447 1.00 0.00 O ATOM 374 NE2 GLN A 24 4.276 6.022 -22.139 1.00 0.00 N ATOM 0 H GLN A 24 0.451 2.581 -19.689 1.00 0.00 H new ATOM 0 HA GLN A 24 0.912 3.448 -22.344 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.444 3.133 -19.831 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.403 2.989 -21.291 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.413 5.258 -21.077 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.925 5.379 -20.199 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.584 6.225 -21.188 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.825 6.350 -22.934 1.00 0.00 H new ATOM 383 N ARG A 25 1.649 0.355 -21.616 1.00 0.00 N ATOM 384 CA ARG A 25 2.019 -0.930 -22.184 1.00 0.00 C ATOM 385 C ARG A 25 0.857 -1.507 -22.996 1.00 0.00 C ATOM 386 O ARG A 25 1.063 -2.061 -24.074 1.00 0.00 O ATOM 387 CB ARG A 25 2.410 -1.925 -21.090 1.00 0.00 C ATOM 388 CG ARG A 25 3.410 -1.300 -20.113 1.00 0.00 C ATOM 389 CD ARG A 25 3.240 -1.882 -18.708 1.00 0.00 C ATOM 390 NE ARG A 25 1.807 -1.895 -18.336 1.00 0.00 N ATOM 391 CZ ARG A 25 1.214 -2.894 -17.669 1.00 0.00 C ATOM 392 NH1 ARG A 25 1.925 -3.967 -17.297 1.00 0.00 N ATOM 393 NH2 ARG A 25 -0.091 -2.821 -17.374 1.00 0.00 N ATOM 0 H ARG A 25 1.345 0.320 -20.643 1.00 0.00 H new ATOM 0 HA ARG A 25 2.878 -0.768 -22.836 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.519 -2.245 -20.549 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.846 -2.816 -21.542 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.427 -1.478 -20.464 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.268 -0.220 -20.083 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.642 -2.894 -18.674 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.806 -1.289 -17.989 1.00 0.00 H new ATOM 0 HE ARG A 25 1.236 -1.094 -18.604 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.918 -4.023 -17.522 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.473 -4.727 -16.789 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.633 -2.005 -17.657 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.542 -3.582 -16.866 1.00 0.00 H new TER 407 ARG A 25