USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 4 LYS NZ :NH3+ 163:sc= -0.322 (180deg=-1.31!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.225 USER MOD Single : A 20 THR OG1 : rot 94:sc= 0.84 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.449 5.084 2.338 1.00 0.00 N ATOM 31 CA PHE A 3 23.482 3.962 2.147 1.00 0.00 C ATOM 32 C PHE A 3 22.092 4.369 2.623 1.00 0.00 C ATOM 33 O PHE A 3 21.107 4.093 1.978 1.00 0.00 O ATOM 34 CB PHE A 3 24.006 2.813 3.009 1.00 0.00 C ATOM 35 CG PHE A 3 25.381 2.400 2.538 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.694 2.418 1.173 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.347 1.999 3.470 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.968 2.035 0.741 1.00 0.00 C ATOM 39 CE2 PHE A 3 27.620 1.616 3.038 1.00 0.00 C ATOM 40 CZ PHE A 3 27.932 1.634 1.673 1.00 0.00 C ATOM 0 HA PHE A 3 23.400 3.683 1.097 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.048 3.121 4.054 1.00 0.00 H new ATOM 0 HB3 PHE A 3 23.323 1.965 2.953 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.951 2.728 0.453 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.108 1.986 4.523 1.00 0.00 H new ATOM 0 HE1 PHE A 3 27.208 2.049 -0.312 1.00 0.00 H new ATOM 0 HE2 PHE A 3 28.363 1.306 3.757 1.00 0.00 H new ATOM 0 HZ PHE A 3 28.916 1.339 1.340 1.00 0.00 H new ATOM 50 N LYS A 4 22.007 5.014 3.754 1.00 0.00 N ATOM 51 CA LYS A 4 20.675 5.432 4.279 1.00 0.00 C ATOM 52 C LYS A 4 19.869 6.141 3.191 1.00 0.00 C ATOM 53 O LYS A 4 18.693 5.892 3.020 1.00 0.00 O ATOM 54 CB LYS A 4 20.973 6.399 5.427 1.00 0.00 C ATOM 55 CG LYS A 4 21.274 5.609 6.707 1.00 0.00 C ATOM 56 CD LYS A 4 20.328 6.067 7.824 1.00 0.00 C ATOM 57 CE LYS A 4 20.402 5.093 9.010 1.00 0.00 C ATOM 58 NZ LYS A 4 21.841 4.712 9.132 1.00 0.00 N ATOM 0 H LYS A 4 22.803 5.270 4.338 1.00 0.00 H new ATOM 0 HA LYS A 4 20.087 4.576 4.608 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.823 7.031 5.171 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.121 7.060 5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.150 4.541 6.526 1.00 0.00 H new ATOM 0 HG3 LYS A 4 22.310 5.763 7.007 1.00 0.00 H new ATOM 0 HD2 LYS A 4 20.598 7.071 8.151 1.00 0.00 H new ATOM 0 HD3 LYS A 4 19.306 6.118 7.448 1.00 0.00 H new ATOM 0 HE2 LYS A 4 20.043 5.563 9.925 1.00 0.00 H new ATOM 0 HE3 LYS A 4 19.778 4.216 8.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.011 4.294 10.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.080 4.019 8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 22.435 5.558 9.018 1.00 0.00 H new ATOM 72 N ASP A 5 20.484 7.019 2.451 1.00 0.00 N ATOM 73 CA ASP A 5 19.728 7.721 1.378 1.00 0.00 C ATOM 74 C ASP A 5 19.396 6.728 0.281 1.00 0.00 C ATOM 75 O ASP A 5 18.315 6.738 -0.275 1.00 0.00 O ATOM 76 CB ASP A 5 20.653 8.802 0.834 1.00 0.00 C ATOM 77 CG ASP A 5 19.963 9.485 -0.345 1.00 0.00 C ATOM 78 OD1 ASP A 5 18.944 10.119 -0.114 1.00 0.00 O ATOM 79 OD2 ASP A 5 20.459 9.366 -1.451 1.00 0.00 O ATOM 0 H ASP A 5 21.466 7.279 2.540 1.00 0.00 H new ATOM 0 HA ASP A 5 18.799 8.153 1.751 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.882 9.530 1.612 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.600 8.365 0.517 1.00 0.00 H new ATOM 85 N ILE A 6 20.309 5.856 -0.022 1.00 0.00 N ATOM 86 CA ILE A 6 20.033 4.844 -1.067 1.00 0.00 C ATOM 87 C ILE A 6 18.827 4.023 -0.626 1.00 0.00 C ATOM 88 O ILE A 6 17.928 3.761 -1.398 1.00 0.00 O ATOM 89 CB ILE A 6 21.290 3.974 -1.145 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.527 4.867 -1.262 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.214 3.069 -2.376 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.495 4.255 -2.275 1.00 0.00 C ATOM 0 H ILE A 6 21.232 5.801 0.408 1.00 0.00 H new ATOM 0 HA ILE A 6 19.810 5.281 -2.040 1.00 0.00 H new ATOM 0 HB ILE A 6 21.358 3.365 -0.243 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.238 5.870 -1.577 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.012 4.966 -0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.110 2.451 -2.429 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.335 2.428 -2.303 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.143 3.682 -3.274 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.378 4.888 -2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.792 3.261 -1.940 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.006 4.179 -3.246 1.00 0.00 H new ATOM 104 N ILE A 7 18.787 3.634 0.620 1.00 0.00 N ATOM 105 CA ILE A 7 17.618 2.857 1.103 1.00 0.00 C ATOM 106 C ILE A 7 16.374 3.710 0.895 1.00 0.00 C ATOM 107 O ILE A 7 15.330 3.227 0.504 1.00 0.00 O ATOM 108 CB ILE A 7 17.865 2.603 2.594 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.297 2.103 2.809 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.888 1.541 3.102 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.264 0.759 3.537 1.00 0.00 C ATOM 0 H ILE A 7 19.508 3.820 1.316 1.00 0.00 H new ATOM 0 HA ILE A 7 17.482 1.912 0.577 1.00 0.00 H new ATOM 0 HB ILE A 7 17.718 3.535 3.140 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.804 1.997 1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.864 2.830 3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.065 1.361 4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.865 1.889 2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 7 17.037 0.615 2.547 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.283 0.403 3.690 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.773 0.880 4.503 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.713 0.034 2.938 1.00 0.00 H new ATOM 123 N ARG A 8 16.489 4.986 1.131 1.00 0.00 N ATOM 124 CA ARG A 8 15.330 5.885 0.921 1.00 0.00 C ATOM 125 C ARG A 8 14.896 5.776 -0.535 1.00 0.00 C ATOM 126 O ARG A 8 13.735 5.599 -0.842 1.00 0.00 O ATOM 127 CB ARG A 8 15.858 7.289 1.219 1.00 0.00 C ATOM 128 CG ARG A 8 14.696 8.227 1.552 1.00 0.00 C ATOM 129 CD ARG A 8 15.165 9.684 1.437 1.00 0.00 C ATOM 130 NE ARG A 8 16.656 9.629 1.465 1.00 0.00 N ATOM 131 CZ ARG A 8 17.305 9.988 2.549 1.00 0.00 C ATOM 132 NH1 ARG A 8 16.815 9.685 3.738 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.443 10.643 2.437 1.00 0.00 N ATOM 0 H ARG A 8 17.339 5.443 1.461 1.00 0.00 H new ATOM 0 HA ARG A 8 14.474 5.641 1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.558 7.253 2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.408 7.670 0.358 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.863 8.047 0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.333 8.029 2.560 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.807 10.139 0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.779 10.286 2.260 1.00 0.00 H new ATOM 0 HE ARG A 8 17.171 9.313 0.643 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.935 9.174 3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.316 9.962 4.582 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.813 10.867 1.514 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.953 10.926 3.274 1.00 0.00 H new ATOM 147 N ALA A 9 15.828 5.870 -1.439 1.00 0.00 N ATOM 148 CA ALA A 9 15.471 5.759 -2.876 1.00 0.00 C ATOM 149 C ALA A 9 14.892 4.379 -3.142 1.00 0.00 C ATOM 150 O ALA A 9 13.917 4.228 -3.851 1.00 0.00 O ATOM 151 CB ALA A 9 16.779 5.938 -3.647 1.00 0.00 C ATOM 0 H ALA A 9 16.818 6.018 -1.245 1.00 0.00 H new ATOM 0 HA ALA A 9 14.730 6.501 -3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.583 5.866 -4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.204 6.916 -3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.483 5.159 -3.354 1.00 0.00 H new ATOM 157 N ILE A 10 15.485 3.371 -2.575 1.00 0.00 N ATOM 158 CA ILE A 10 14.968 1.999 -2.791 1.00 0.00 C ATOM 159 C ILE A 10 13.554 1.901 -2.233 1.00 0.00 C ATOM 160 O ILE A 10 12.687 1.283 -2.816 1.00 0.00 O ATOM 161 CB ILE A 10 15.923 1.076 -2.031 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.346 1.260 -2.563 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.502 -0.381 -2.233 1.00 0.00 C ATOM 164 CD1 ILE A 10 17.764 0.010 -3.339 1.00 0.00 C ATOM 0 H ILE A 10 16.305 3.439 -1.972 1.00 0.00 H new ATOM 0 HA ILE A 10 14.921 1.729 -3.846 1.00 0.00 H new ATOM 0 HB ILE A 10 15.890 1.325 -0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.394 2.136 -3.210 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.035 1.436 -1.737 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.184 -1.035 -1.690 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.488 -0.522 -1.858 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.533 -0.625 -3.295 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.777 0.139 -3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.732 -0.856 -2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.081 -0.145 -4.174 1.00 0.00 H new ATOM 176 N ARG A 11 13.300 2.505 -1.114 1.00 0.00 N ATOM 177 CA ARG A 11 11.929 2.431 -0.554 1.00 0.00 C ATOM 178 C ARG A 11 10.961 3.071 -1.541 1.00 0.00 C ATOM 179 O ARG A 11 9.809 2.692 -1.621 1.00 0.00 O ATOM 180 CB ARG A 11 11.970 3.188 0.783 1.00 0.00 C ATOM 181 CG ARG A 11 11.372 4.600 0.639 1.00 0.00 C ATOM 182 CD ARG A 11 9.835 4.562 0.742 1.00 0.00 C ATOM 183 NE ARG A 11 9.509 3.480 1.713 1.00 0.00 N ATOM 184 CZ ARG A 11 8.445 2.731 1.515 1.00 0.00 C ATOM 185 NH1 ARG A 11 8.281 2.120 0.353 1.00 0.00 N ATOM 186 NH2 ARG A 11 7.536 2.615 2.467 1.00 0.00 N ATOM 0 H ARG A 11 13.973 3.042 -0.567 1.00 0.00 H new ATOM 0 HA ARG A 11 11.593 1.407 -0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.416 2.630 1.538 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.000 3.260 1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.776 5.251 1.415 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.665 5.027 -0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.444 5.521 1.082 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.385 4.361 -0.230 1.00 0.00 H new ATOM 0 HE ARG A 11 10.106 3.321 2.525 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.977 2.231 -0.384 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.458 1.538 0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.660 3.105 3.353 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.711 2.035 2.316 1.00 0.00 H new ATOM 200 N ARG A 12 11.415 4.032 -2.296 1.00 0.00 N ATOM 201 CA ARG A 12 10.513 4.683 -3.279 1.00 0.00 C ATOM 202 C ARG A 12 10.434 3.834 -4.544 1.00 0.00 C ATOM 203 O ARG A 12 9.369 3.583 -5.065 1.00 0.00 O ATOM 204 CB ARG A 12 11.151 6.037 -3.591 1.00 0.00 C ATOM 205 CG ARG A 12 11.213 6.882 -2.316 1.00 0.00 C ATOM 206 CD ARG A 12 11.268 8.373 -2.676 1.00 0.00 C ATOM 207 NE ARG A 12 11.807 8.433 -4.065 1.00 0.00 N ATOM 208 CZ ARG A 12 11.252 9.243 -4.942 1.00 0.00 C ATOM 209 NH1 ARG A 12 10.086 8.929 -5.477 1.00 0.00 N ATOM 210 NH2 ARG A 12 11.856 10.373 -5.265 1.00 0.00 N ATOM 0 H ARG A 12 12.369 4.392 -2.273 1.00 0.00 H new ATOM 0 HA ARG A 12 9.500 4.797 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.154 5.894 -3.993 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.572 6.556 -4.355 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.340 6.682 -1.694 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.091 6.608 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.278 8.826 -2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.908 8.920 -1.984 1.00 0.00 H new ATOM 0 HE ARG A 12 12.600 7.851 -4.334 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.619 8.062 -5.210 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.652 9.553 -6.157 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.749 10.615 -4.835 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.429 11.003 -5.944 1.00 0.00 H new ATOM 224 N ILE A 13 11.549 3.396 -5.048 1.00 0.00 N ATOM 225 CA ILE A 13 11.513 2.572 -6.283 1.00 0.00 C ATOM 226 C ILE A 13 10.845 1.229 -5.987 1.00 0.00 C ATOM 227 O ILE A 13 10.257 0.612 -6.852 1.00 0.00 O ATOM 228 CB ILE A 13 12.978 2.384 -6.690 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.045 1.807 -8.102 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.671 1.427 -5.727 1.00 0.00 C ATOM 231 CD1 ILE A 13 12.380 2.772 -9.082 1.00 0.00 C ATOM 0 H ILE A 13 12.477 3.571 -4.662 1.00 0.00 H new ATOM 0 HA ILE A 13 10.941 3.042 -7.083 1.00 0.00 H new ATOM 0 HB ILE A 13 13.479 3.351 -6.660 1.00 0.00 H new ATOM 0 HG12 ILE A 13 14.083 1.640 -8.389 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.546 0.839 -8.134 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.712 1.301 -6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.630 1.834 -4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.167 0.461 -5.749 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.429 2.359 -10.089 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.337 2.917 -8.799 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.899 3.730 -9.058 1.00 0.00 H new ATOM 243 N ALA A 14 10.943 0.761 -4.776 1.00 0.00 N ATOM 244 CA ALA A 14 10.324 -0.548 -4.444 1.00 0.00 C ATOM 245 C ALA A 14 8.815 -0.420 -4.303 1.00 0.00 C ATOM 246 O ALA A 14 8.126 -1.400 -4.365 1.00 0.00 O ATOM 247 CB ALA A 14 10.914 -0.972 -3.100 1.00 0.00 C ATOM 0 H ALA A 14 11.423 1.226 -4.005 1.00 0.00 H new ATOM 0 HA ALA A 14 10.523 -1.273 -5.233 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.493 -1.933 -2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.996 -1.063 -3.190 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.674 -0.223 -2.345 1.00 0.00 H new ATOM 253 N VAL A 15 8.298 0.761 -4.085 1.00 0.00 N ATOM 254 CA VAL A 15 6.820 0.903 -3.911 1.00 0.00 C ATOM 255 C VAL A 15 6.052 -0.019 -4.876 1.00 0.00 C ATOM 256 O VAL A 15 5.266 -0.831 -4.437 1.00 0.00 O ATOM 257 CB VAL A 15 6.518 2.384 -4.174 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.006 2.613 -4.177 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.149 3.233 -3.068 1.00 0.00 C ATOM 0 H VAL A 15 8.830 1.629 -4.020 1.00 0.00 H new ATOM 0 HA VAL A 15 6.500 0.606 -2.912 1.00 0.00 H new ATOM 0 HB VAL A 15 6.930 2.667 -5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.798 3.666 -4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.548 2.008 -4.959 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.593 2.328 -3.209 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.936 4.286 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.733 2.942 -2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.228 3.077 -3.060 1.00 0.00 H new ATOM 269 N PRO A 16 6.295 0.115 -6.154 1.00 0.00 N ATOM 270 CA PRO A 16 5.591 -0.751 -7.132 1.00 0.00 C ATOM 271 C PRO A 16 6.057 -2.199 -6.988 1.00 0.00 C ATOM 272 O PRO A 16 5.275 -3.127 -7.080 1.00 0.00 O ATOM 273 CB PRO A 16 5.994 -0.170 -8.486 1.00 0.00 C ATOM 274 CG PRO A 16 7.287 0.537 -8.229 1.00 0.00 C ATOM 275 CD PRO A 16 7.220 1.047 -6.812 1.00 0.00 C ATOM 0 HA PRO A 16 4.510 -0.768 -6.994 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.114 -0.955 -9.233 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.236 0.516 -8.863 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.132 -0.140 -8.359 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.426 1.359 -8.931 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.201 1.041 -6.337 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.852 2.072 -6.772 1.00 0.00 H new ATOM 283 N VAL A 17 7.318 -2.403 -6.754 1.00 0.00 N ATOM 284 CA VAL A 17 7.815 -3.791 -6.597 1.00 0.00 C ATOM 285 C VAL A 17 7.124 -4.437 -5.396 1.00 0.00 C ATOM 286 O VAL A 17 6.804 -5.604 -5.410 1.00 0.00 O ATOM 287 CB VAL A 17 9.322 -3.656 -6.353 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.988 -5.029 -6.465 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.929 -2.716 -7.400 1.00 0.00 C ATOM 0 H VAL A 17 8.024 -1.672 -6.665 1.00 0.00 H new ATOM 0 HA VAL A 17 7.612 -4.415 -7.467 1.00 0.00 H new ATOM 0 HB VAL A 17 9.488 -3.251 -5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.059 -4.929 -6.291 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.561 -5.702 -5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.819 -5.435 -7.462 1.00 0.00 H new ATOM 0 HG21 VAL A 17 11.001 -2.621 -7.226 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.758 -3.123 -8.397 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.460 -1.735 -7.323 1.00 0.00 H new ATOM 299 N VAL A 18 6.883 -3.681 -4.367 1.00 0.00 N ATOM 300 CA VAL A 18 6.209 -4.243 -3.176 1.00 0.00 C ATOM 301 C VAL A 18 4.834 -4.769 -3.585 1.00 0.00 C ATOM 302 O VAL A 18 4.503 -5.909 -3.351 1.00 0.00 O ATOM 303 CB VAL A 18 6.092 -3.065 -2.201 1.00 0.00 C ATOM 304 CG1 VAL A 18 5.513 -3.540 -0.875 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.480 -2.472 -1.944 1.00 0.00 C ATOM 0 H VAL A 18 7.126 -2.693 -4.302 1.00 0.00 H new ATOM 0 HA VAL A 18 6.748 -5.075 -2.723 1.00 0.00 H new ATOM 0 HB VAL A 18 5.437 -2.312 -2.639 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.434 -2.696 -0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.524 -3.966 -1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.166 -4.298 -0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.395 -1.635 -1.251 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.128 -3.236 -1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.906 -2.123 -2.884 1.00 0.00 H new ATOM 315 N SER A 19 4.037 -3.955 -4.204 1.00 0.00 N ATOM 316 CA SER A 19 2.696 -4.424 -4.633 1.00 0.00 C ATOM 317 C SER A 19 2.812 -5.733 -5.421 1.00 0.00 C ATOM 318 O SER A 19 1.958 -6.590 -5.342 1.00 0.00 O ATOM 319 CB SER A 19 2.189 -3.300 -5.523 1.00 0.00 C ATOM 320 OG SER A 19 2.793 -2.082 -5.103 1.00 0.00 O ATOM 0 H SER A 19 4.254 -2.985 -4.432 1.00 0.00 H new ATOM 0 HA SER A 19 2.029 -4.631 -3.796 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.433 -3.504 -6.566 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.103 -3.226 -5.458 1.00 0.00 H new ATOM 0 HG SER A 19 2.477 -1.348 -5.669 1.00 0.00 H new ATOM 326 N THR A 20 3.849 -5.888 -6.184 1.00 0.00 N ATOM 327 CA THR A 20 3.992 -7.132 -6.977 1.00 0.00 C ATOM 328 C THR A 20 4.752 -8.216 -6.191 1.00 0.00 C ATOM 329 O THR A 20 4.646 -9.389 -6.489 1.00 0.00 O ATOM 330 CB THR A 20 4.778 -6.688 -8.209 1.00 0.00 C ATOM 331 OG1 THR A 20 4.528 -5.303 -8.438 1.00 0.00 O ATOM 332 CG2 THR A 20 4.329 -7.499 -9.427 1.00 0.00 C ATOM 0 H THR A 20 4.603 -5.209 -6.293 1.00 0.00 H new ATOM 0 HA THR A 20 3.031 -7.581 -7.229 1.00 0.00 H new ATOM 0 HB THR A 20 5.843 -6.851 -8.047 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.227 -4.769 -8.006 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.892 -7.180 -10.304 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.510 -8.558 -9.246 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.265 -7.337 -9.600 1.00 0.00 H new ATOM 340 N LEU A 21 5.523 -7.851 -5.205 1.00 0.00 N ATOM 341 CA LEU A 21 6.277 -8.887 -4.444 1.00 0.00 C ATOM 342 C LEU A 21 5.912 -8.847 -2.963 1.00 0.00 C ATOM 343 O LEU A 21 6.709 -9.189 -2.113 1.00 0.00 O ATOM 344 CB LEU A 21 7.753 -8.536 -4.629 1.00 0.00 C ATOM 345 CG LEU A 21 8.265 -9.139 -5.941 1.00 0.00 C ATOM 346 CD1 LEU A 21 8.071 -8.136 -7.082 1.00 0.00 C ATOM 347 CD2 LEU A 21 9.755 -9.468 -5.804 1.00 0.00 C ATOM 0 H LEU A 21 5.663 -6.890 -4.895 1.00 0.00 H new ATOM 0 HA LEU A 21 6.044 -9.890 -4.801 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.881 -7.454 -4.640 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.336 -8.917 -3.790 1.00 0.00 H new ATOM 0 HG LEU A 21 7.706 -10.049 -6.160 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.437 -8.569 -8.013 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.012 -7.900 -7.183 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.627 -7.224 -6.863 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.120 -9.897 -6.737 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.310 -8.556 -5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.896 -10.185 -4.995 1.00 0.00 H new ATOM 359 N PHE A 22 4.723 -8.443 -2.634 1.00 0.00 N ATOM 360 CA PHE A 22 4.332 -8.400 -1.207 1.00 0.00 C ATOM 361 C PHE A 22 2.867 -8.788 -1.084 1.00 0.00 C ATOM 362 O PHE A 22 2.008 -8.163 -1.670 1.00 0.00 O ATOM 363 CB PHE A 22 4.546 -6.954 -0.757 1.00 0.00 C ATOM 364 CG PHE A 22 5.209 -6.932 0.599 1.00 0.00 C ATOM 365 CD1 PHE A 22 6.234 -7.840 0.896 1.00 0.00 C ATOM 366 CD2 PHE A 22 4.800 -6.002 1.561 1.00 0.00 C ATOM 367 CE1 PHE A 22 6.846 -7.818 2.153 1.00 0.00 C ATOM 368 CE2 PHE A 22 5.413 -5.980 2.819 1.00 0.00 C ATOM 369 CZ PHE A 22 6.436 -6.888 3.116 1.00 0.00 C ATOM 0 H PHE A 22 4.005 -8.141 -3.293 1.00 0.00 H new ATOM 0 HA PHE A 22 4.914 -9.088 -0.594 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.164 -6.426 -1.483 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.590 -6.432 -0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.552 -8.557 0.154 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.011 -5.301 1.333 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.635 -8.519 2.381 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.096 -5.262 3.561 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.909 -6.871 4.087 1.00 0.00 H new