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+ 160:sc= -0.231 (180deg=-1.4!) USER MOD Single : A 19 SER OG : rot -150:sc= -1.06 USER MOD Single : A 20 THR OG1 : rot 180:sc=-0.00471 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.411 6.408 1.926 1.00 0.00 N ATOM 31 CA PHE A 3 23.673 5.112 1.862 1.00 0.00 C ATOM 32 C PHE A 3 22.279 5.277 2.447 1.00 0.00 C ATOM 33 O PHE A 3 21.310 4.817 1.888 1.00 0.00 O ATOM 34 CB PHE A 3 24.480 4.130 2.708 1.00 0.00 C ATOM 35 CG PHE A 3 25.909 4.090 2.220 1.00 0.00 C ATOM 36 CD1 PHE A 3 26.179 3.962 0.852 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.962 4.188 3.136 1.00 0.00 C ATOM 38 CE1 PHE A 3 27.503 3.931 0.401 1.00 0.00 C ATOM 39 CE2 PHE A 3 28.287 4.156 2.685 1.00 0.00 C ATOM 40 CZ PHE A 3 28.558 4.029 1.318 1.00 0.00 C ATOM 0 HA PHE A 3 23.562 4.763 0.835 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.452 4.430 3.756 1.00 0.00 H new ATOM 0 HB3 PHE A 3 24.038 3.136 2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 3 25.366 3.887 0.145 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.753 4.288 4.191 1.00 0.00 H new ATOM 0 HE1 PHE A 3 27.712 3.832 -0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 3 29.100 4.229 3.392 1.00 0.00 H new ATOM 0 HZ PHE A 3 29.580 4.007 0.970 1.00 0.00 H new ATOM 50 N LYS A 4 22.174 5.921 3.574 1.00 0.00 N ATOM 51 CA LYS A 4 20.836 6.111 4.207 1.00 0.00 C ATOM 52 C LYS A 4 19.824 6.619 3.178 1.00 0.00 C ATOM 53 O LYS A 4 18.673 6.226 3.185 1.00 0.00 O ATOM 54 CB LYS A 4 21.046 7.151 5.309 1.00 0.00 C ATOM 55 CG LYS A 4 21.426 6.443 6.615 1.00 0.00 C ATOM 56 CD LYS A 4 20.202 5.706 7.172 1.00 0.00 C ATOM 57 CE LYS A 4 20.610 4.855 8.382 1.00 0.00 C ATOM 58 NZ LYS A 4 21.492 5.731 9.211 1.00 0.00 N ATOM 0 H LYS A 4 22.957 6.326 4.087 1.00 0.00 H new ATOM 0 HA LYS A 4 20.442 5.176 4.605 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.831 7.849 5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.137 7.735 5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 4 22.238 5.738 6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.789 7.169 7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 4 19.436 6.424 7.464 1.00 0.00 H new ATOM 0 HD3 LYS A 4 19.767 5.071 6.400 1.00 0.00 H new ATOM 0 HE2 LYS A 4 19.735 4.532 8.947 1.00 0.00 H new ATOM 0 HE3 LYS A 4 21.137 3.954 8.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 21.531 5.364 10.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.450 5.742 8.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.110 6.698 9.221 1.00 0.00 H new ATOM 72 N ASP A 5 20.232 7.476 2.284 1.00 0.00 N ATOM 73 CA ASP A 5 19.268 7.965 1.264 1.00 0.00 C ATOM 74 C ASP A 5 19.050 6.863 0.250 1.00 0.00 C ATOM 75 O ASP A 5 17.951 6.634 -0.201 1.00 0.00 O ATOM 76 CB ASP A 5 19.901 9.183 0.601 1.00 0.00 C ATOM 77 CG ASP A 5 18.794 10.181 0.262 1.00 0.00 C ATOM 78 OD1 ASP A 5 17.760 9.746 -0.217 1.00 0.00 O ATOM 79 OD2 ASP A 5 18.981 11.362 0.514 1.00 0.00 O ATOM 0 H ASP A 5 21.177 7.853 2.216 1.00 0.00 H new ATOM 0 HA ASP A 5 18.307 8.235 1.701 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.632 9.640 1.268 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.435 8.888 -0.302 1.00 0.00 H new ATOM 85 N ILE A 6 20.085 6.154 -0.088 1.00 0.00 N ATOM 86 CA ILE A 6 19.918 5.040 -1.049 1.00 0.00 C ATOM 87 C ILE A 6 18.888 4.071 -0.475 1.00 0.00 C ATOM 88 O ILE A 6 18.040 3.565 -1.182 1.00 0.00 O ATOM 89 CB ILE A 6 21.294 4.377 -1.164 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.351 5.438 -1.485 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.276 3.341 -2.288 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.204 4.960 -2.662 1.00 0.00 C ATOM 0 H ILE A 6 21.034 6.298 0.258 1.00 0.00 H new ATOM 0 HA ILE A 6 19.571 5.366 -2.030 1.00 0.00 H new ATOM 0 HB ILE A 6 21.533 3.890 -0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 6 21.870 6.385 -1.730 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.981 5.617 -0.613 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.257 2.872 -2.366 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.526 2.580 -2.070 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.032 3.831 -3.231 1.00 0.00 H new ATOM 0 HD11 ILE A 6 23.958 5.712 -2.894 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.695 4.023 -2.399 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.567 4.804 -3.533 1.00 0.00 H new ATOM 104 N ILE A 7 18.938 3.824 0.808 1.00 0.00 N ATOM 105 CA ILE A 7 17.936 2.907 1.410 1.00 0.00 C ATOM 106 C ILE A 7 16.549 3.472 1.126 1.00 0.00 C ATOM 107 O ILE A 7 15.658 2.780 0.672 1.00 0.00 O ATOM 108 CB ILE A 7 18.204 2.900 2.922 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.684 2.622 3.211 1.00 0.00 C ATOM 110 CG2 ILE A 7 17.364 1.806 3.579 1.00 0.00 C ATOM 111 CD1 ILE A 7 20.157 1.426 2.387 1.00 0.00 C ATOM 0 H ILE A 7 19.623 4.214 1.456 1.00 0.00 H new ATOM 0 HA ILE A 7 17.999 1.897 1.006 1.00 0.00 H new ATOM 0 HB ILE A 7 17.940 3.878 3.323 1.00 0.00 H new ATOM 0 HG12 ILE A 7 20.282 3.501 2.970 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.825 2.422 4.273 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.552 1.798 4.653 1.00 0.00 H new ATOM 0 HG22 ILE A 7 16.307 2.000 3.397 1.00 0.00 H new ATOM 0 HG23 ILE A 7 17.633 0.838 3.157 1.00 0.00 H new ATOM 0 HD11 ILE A 7 21.209 1.233 2.596 1.00 0.00 H new ATOM 0 HD12 ILE A 7 19.568 0.547 2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 7 20.032 1.643 1.326 1.00 0.00 H new ATOM 123 N ARG A 8 16.369 4.739 1.377 1.00 0.00 N ATOM 124 CA ARG A 8 15.053 5.368 1.107 1.00 0.00 C ATOM 125 C ARG A 8 14.751 5.238 -0.381 1.00 0.00 C ATOM 126 O ARG A 8 13.653 4.896 -0.775 1.00 0.00 O ATOM 127 CB ARG A 8 15.218 6.840 1.502 1.00 0.00 C ATOM 128 CG ARG A 8 14.118 7.684 0.851 1.00 0.00 C ATOM 129 CD ARG A 8 14.556 9.152 0.814 1.00 0.00 C ATOM 130 NE ARG A 8 15.102 9.438 2.169 1.00 0.00 N ATOM 131 CZ ARG A 8 16.230 10.103 2.281 1.00 0.00 C ATOM 132 NH1 ARG A 8 16.343 11.292 1.721 1.00 0.00 N ATOM 133 NH2 ARG A 8 17.246 9.571 2.933 1.00 0.00 N ATOM 0 H ARG A 8 17.079 5.364 1.758 1.00 0.00 H new ATOM 0 HA ARG A 8 14.235 4.905 1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.172 6.941 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.198 7.201 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.921 7.327 -0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.189 7.585 1.412 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.310 9.317 0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.716 9.807 0.583 1.00 0.00 H new ATOM 0 HE ARG A 8 14.606 9.121 3.002 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.558 11.689 1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.215 11.814 1.804 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.156 8.644 3.350 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.122 10.086 3.020 1.00 0.00 H new ATOM 147 N ALA A 9 15.721 5.504 -1.207 1.00 0.00 N ATOM 148 CA ALA A 9 15.498 5.395 -2.670 1.00 0.00 C ATOM 149 C ALA A 9 15.036 3.990 -3.002 1.00 0.00 C ATOM 150 O ALA A 9 14.097 3.796 -3.741 1.00 0.00 O ATOM 151 CB ALA A 9 16.853 5.668 -3.319 1.00 0.00 C ATOM 0 H ALA A 9 16.659 5.792 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 9 14.740 6.093 -3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.757 5.603 -4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.193 6.666 -3.044 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.577 4.930 -2.974 1.00 0.00 H new ATOM 157 N ILE A 10 15.682 3.005 -2.456 1.00 0.00 N ATOM 158 CA ILE A 10 15.263 1.614 -2.742 1.00 0.00 C ATOM 159 C ILE A 10 13.845 1.412 -2.215 1.00 0.00 C ATOM 160 O ILE A 10 13.021 0.769 -2.836 1.00 0.00 O ATOM 161 CB ILE A 10 16.261 0.724 -1.999 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.679 1.033 -2.484 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.950 -0.748 -2.276 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.262 -0.203 -3.170 1.00 0.00 C ATOM 0 H ILE A 10 16.479 3.103 -1.827 1.00 0.00 H new ATOM 0 HA ILE A 10 15.256 1.380 -3.807 1.00 0.00 H new ATOM 0 HB ILE A 10 16.184 0.918 -0.929 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.663 1.874 -3.178 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.307 1.326 -1.643 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.664 -1.377 -1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.940 -0.977 -1.935 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.024 -0.940 -3.346 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.272 0.015 -3.516 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.292 -1.032 -2.462 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.638 -0.475 -4.021 1.00 0.00 H new ATOM 176 N ARG A 11 13.543 1.962 -1.081 1.00 0.00 N ATOM 177 CA ARG A 11 12.172 1.802 -0.545 1.00 0.00 C ATOM 178 C ARG A 11 11.189 2.482 -1.490 1.00 0.00 C ATOM 179 O ARG A 11 10.093 2.004 -1.708 1.00 0.00 O ATOM 180 CB ARG A 11 12.172 2.488 0.822 1.00 0.00 C ATOM 181 CG ARG A 11 11.265 1.719 1.790 1.00 0.00 C ATOM 182 CD ARG A 11 9.793 1.949 1.413 1.00 0.00 C ATOM 183 NE ARG A 11 9.138 0.608 1.461 1.00 0.00 N ATOM 184 CZ ARG A 11 9.590 -0.377 0.714 1.00 0.00 C ATOM 185 NH1 ARG A 11 9.696 -0.214 -0.592 1.00 0.00 N ATOM 186 NH2 ARG A 11 9.949 -1.517 1.278 1.00 0.00 N ATOM 0 H ARG A 11 14.180 2.512 -0.505 1.00 0.00 H new ATOM 0 HA ARG A 11 11.879 0.756 -0.453 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.187 2.531 1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.824 3.516 0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.498 0.655 1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.445 2.050 2.813 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.316 2.640 2.108 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.709 2.388 0.419 1.00 0.00 H new ATOM 0 HE ARG A 11 8.338 0.455 2.075 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.428 0.673 -1.019 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.046 -0.975 -1.174 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.875 -1.631 2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.300 -2.283 0.702 1.00 0.00 H new ATOM 200 N ARG A 12 11.562 3.592 -2.053 1.00 0.00 N ATOM 201 CA ARG A 12 10.635 4.291 -2.981 1.00 0.00 C ATOM 202 C ARG A 12 10.581 3.554 -4.318 1.00 0.00 C ATOM 203 O ARG A 12 9.521 3.280 -4.840 1.00 0.00 O ATOM 204 CB ARG A 12 11.212 5.695 -3.168 1.00 0.00 C ATOM 205 CG ARG A 12 11.405 6.364 -1.803 1.00 0.00 C ATOM 206 CD ARG A 12 10.630 7.686 -1.765 1.00 0.00 C ATOM 207 NE ARG A 12 9.291 7.347 -1.209 1.00 0.00 N ATOM 208 CZ ARG A 12 8.278 8.156 -1.428 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.125 9.230 -0.671 1.00 0.00 N ATOM 210 NH2 ARG A 12 7.435 7.898 -2.412 1.00 0.00 N ATOM 0 H ARG A 12 12.465 4.045 -1.912 1.00 0.00 H new ATOM 0 HA ARG A 12 9.619 4.328 -2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.165 5.639 -3.694 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.542 6.294 -3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.056 5.703 -1.010 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.464 6.546 -1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.139 8.421 -1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.543 8.119 -2.762 1.00 0.00 H new ATOM 0 HE ARG A 12 9.161 6.495 -0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.791 9.426 0.077 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.342 9.862 -0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.572 7.074 -2.998 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.648 8.523 -2.586 1.00 0.00 H new ATOM 224 N ILE A 13 11.710 3.233 -4.878 1.00 0.00 N ATOM 225 CA ILE A 13 11.703 2.521 -6.182 1.00 0.00 C ATOM 226 C ILE A 13 11.000 1.173 -6.026 1.00 0.00 C ATOM 227 O ILE A 13 10.361 0.686 -6.938 1.00 0.00 O ATOM 228 CB ILE A 13 13.180 2.351 -6.558 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.294 1.954 -8.031 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.826 1.270 -5.696 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.707 0.485 -8.128 1.00 0.00 C ATOM 0 H ILE A 13 12.633 3.431 -4.492 1.00 0.00 H new ATOM 0 HA ILE A 13 11.166 3.064 -6.959 1.00 0.00 H new ATOM 0 HB ILE A 13 13.694 3.297 -6.389 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.341 2.110 -8.536 1.00 0.00 H new ATOM 0 HG13 ILE A 13 14.028 2.584 -8.534 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.874 1.161 -5.974 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.757 1.553 -4.646 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.309 0.323 -5.851 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.789 0.199 -9.176 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.670 0.345 -7.637 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.957 -0.137 -7.640 1.00 0.00 H new ATOM 243 N ALA A 14 11.105 0.560 -4.880 1.00 0.00 N ATOM 244 CA ALA A 14 10.432 -0.753 -4.699 1.00 0.00 C ATOM 245 C ALA A 14 8.980 -0.560 -4.282 1.00 0.00 C ATOM 246 O ALA A 14 8.300 -1.517 -4.005 1.00 0.00 O ATOM 247 CB ALA A 14 11.192 -1.474 -3.586 1.00 0.00 C ATOM 0 H ALA A 14 11.621 0.907 -4.071 1.00 0.00 H new ATOM 0 HA ALA A 14 10.436 -1.322 -5.629 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.739 -2.450 -3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.233 -1.605 -3.882 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.147 -0.882 -2.672 1.00 0.00 H new ATOM 253 N VAL A 15 8.490 0.648 -4.219 1.00 0.00 N ATOM 254 CA VAL A 15 7.074 0.829 -3.805 1.00 0.00 C ATOM 255 C VAL A 15 6.155 -0.023 -4.695 1.00 0.00 C ATOM 256 O VAL A 15 5.400 -0.824 -4.188 1.00 0.00 O ATOM 257 CB VAL A 15 6.783 2.329 -3.961 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.273 2.567 -3.998 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.380 3.089 -2.774 1.00 0.00 C ATOM 0 H VAL A 15 9.001 1.504 -4.433 1.00 0.00 H new ATOM 0 HA VAL A 15 6.897 0.507 -2.779 1.00 0.00 H new ATOM 0 HB VAL A 15 7.228 2.683 -4.891 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.075 3.633 -4.109 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.840 2.028 -4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.825 2.209 -3.071 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.174 4.154 -2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.934 2.726 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.458 2.929 -2.744 1.00 0.00 H new ATOM 269 N PRO A 16 6.244 0.168 -5.991 1.00 0.00 N ATOM 270 CA PRO A 16 5.391 -0.613 -6.922 1.00 0.00 C ATOM 271 C PRO A 16 5.864 -2.064 -6.991 1.00 0.00 C ATOM 272 O PRO A 16 5.079 -2.979 -7.140 1.00 0.00 O ATOM 273 CB PRO A 16 5.584 0.086 -8.265 1.00 0.00 C ATOM 274 CG PRO A 16 6.913 0.766 -8.163 1.00 0.00 C ATOM 275 CD PRO A 16 7.124 1.104 -6.708 1.00 0.00 C ATOM 0 HA PRO A 16 4.346 -0.648 -6.614 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.569 -0.629 -9.087 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.787 0.805 -8.453 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.708 0.115 -8.527 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.933 1.668 -8.775 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.166 0.975 -6.416 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.860 2.140 -6.497 1.00 0.00 H new ATOM 283 N VAL A 17 7.137 -2.292 -6.883 1.00 0.00 N ATOM 284 CA VAL A 17 7.624 -3.691 -6.939 1.00 0.00 C ATOM 285 C VAL A 17 7.078 -4.437 -5.726 1.00 0.00 C ATOM 286 O VAL A 17 6.686 -5.583 -5.810 1.00 0.00 O ATOM 287 CB VAL A 17 9.153 -3.598 -6.888 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.764 -4.950 -7.263 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.637 -2.536 -7.881 1.00 0.00 C ATOM 0 H VAL A 17 7.855 -1.579 -6.760 1.00 0.00 H new ATOM 0 HA VAL A 17 7.303 -4.223 -7.834 1.00 0.00 H new ATOM 0 HB VAL A 17 9.461 -3.324 -5.879 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.851 -4.881 -7.226 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.425 -5.710 -6.560 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.452 -5.223 -8.271 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.724 -2.471 -7.843 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.325 -2.811 -8.888 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.207 -1.570 -7.619 1.00 0.00 H new ATOM 299 N VAL A 18 7.041 -3.787 -4.603 1.00 0.00 N ATOM 300 CA VAL A 18 6.517 -4.439 -3.386 1.00 0.00 C ATOM 301 C VAL A 18 5.035 -4.767 -3.586 1.00 0.00 C ATOM 302 O VAL A 18 4.567 -5.801 -3.173 1.00 0.00 O ATOM 303 CB VAL A 18 6.726 -3.404 -2.277 1.00 0.00 C ATOM 304 CG1 VAL A 18 5.935 -3.794 -1.032 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.214 -3.337 -1.922 1.00 0.00 C ATOM 0 H VAL A 18 7.354 -2.824 -4.478 1.00 0.00 H new ATOM 0 HA VAL A 18 7.013 -5.379 -3.146 1.00 0.00 H new ATOM 0 HB VAL A 18 6.379 -2.433 -2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.093 -3.049 -0.252 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.874 -3.844 -1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.272 -4.768 -0.677 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.367 -2.601 -1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.550 -4.315 -1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.786 -3.047 -2.804 1.00 0.00 H new ATOM 315 N SER A 19 4.292 -3.909 -4.216 1.00 0.00 N ATOM 316 CA SER A 19 2.855 -4.219 -4.425 1.00 0.00 C ATOM 317 C SER A 19 2.718 -5.509 -5.231 1.00 0.00 C ATOM 318 O SER A 19 1.879 -6.342 -4.955 1.00 0.00 O ATOM 319 CB SER A 19 2.314 -3.029 -5.207 1.00 0.00 C ATOM 320 OG SER A 19 3.253 -1.962 -5.131 1.00 0.00 O ATOM 0 H SER A 19 4.611 -3.016 -4.592 1.00 0.00 H new ATOM 0 HA SER A 19 2.313 -4.370 -3.491 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.143 -3.307 -6.247 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.353 -2.715 -4.799 1.00 0.00 H new ATOM 0 HG SER A 19 2.780 -1.105 -5.182 1.00 0.00 H new ATOM 326 N THR A 20 3.530 -5.677 -6.223 1.00 0.00 N ATOM 327 CA THR A 20 3.438 -6.902 -7.044 1.00 0.00 C ATOM 328 C THR A 20 4.176 -8.070 -6.375 1.00 0.00 C ATOM 329 O THR A 20 3.930 -9.221 -6.681 1.00 0.00 O ATOM 330 CB THR A 20 4.105 -6.500 -8.355 1.00 0.00 C ATOM 331 OG1 THR A 20 3.991 -5.087 -8.512 1.00 0.00 O ATOM 332 CG2 THR A 20 3.414 -7.204 -9.525 1.00 0.00 C ATOM 0 H THR A 20 4.256 -5.017 -6.502 1.00 0.00 H new ATOM 0 HA THR A 20 2.414 -7.249 -7.182 1.00 0.00 H new ATOM 0 HB THR A 20 5.156 -6.790 -8.339 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.418 -4.816 -9.351 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.894 -6.913 -10.459 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.492 -8.284 -9.397 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.363 -6.917 -9.553 1.00 0.00 H new ATOM 340 N LEU A 21 5.086 -7.801 -5.481 1.00 0.00 N ATOM 341 CA LEU A 21 5.823 -8.922 -4.834 1.00 0.00 C ATOM 342 C LEU A 21 5.561 -8.954 -3.329 1.00 0.00 C ATOM 343 O LEU A 21 6.337 -9.505 -2.578 1.00 0.00 O ATOM 344 CB LEU A 21 7.306 -8.640 -5.094 1.00 0.00 C ATOM 345 CG LEU A 21 7.740 -9.281 -6.420 1.00 0.00 C ATOM 346 CD1 LEU A 21 7.301 -10.747 -6.454 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.102 -8.531 -7.591 1.00 0.00 C ATOM 0 H LEU A 21 5.349 -6.865 -5.173 1.00 0.00 H new ATOM 0 HA LEU A 21 5.506 -9.885 -5.234 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.479 -7.564 -5.127 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.908 -9.035 -4.276 1.00 0.00 H new ATOM 0 HG LEU A 21 8.825 -9.226 -6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.611 -11.198 -7.397 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.763 -11.284 -5.626 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.216 -10.804 -6.364 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.413 -8.990 -8.530 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.016 -8.579 -7.506 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.421 -7.489 -7.573 1.00 0.00 H new ATOM 359 N PHE A 22 4.485 -8.382 -2.871 1.00 0.00 N ATOM 360 CA PHE A 22 4.207 -8.404 -1.416 1.00 0.00 C ATOM 361 C PHE A 22 2.715 -8.202 -1.186 1.00 0.00 C ATOM 362 O PHE A 22 2.110 -7.314 -1.749 1.00 0.00 O ATOM 363 CB PHE A 22 5.006 -7.243 -0.821 1.00 0.00 C ATOM 364 CG PHE A 22 5.759 -7.713 0.404 1.00 0.00 C ATOM 365 CD1 PHE A 22 6.329 -8.993 0.431 1.00 0.00 C ATOM 366 CD2 PHE A 22 5.889 -6.869 1.512 1.00 0.00 C ATOM 367 CE1 PHE A 22 7.023 -9.426 1.565 1.00 0.00 C ATOM 368 CE2 PHE A 22 6.583 -7.302 2.647 1.00 0.00 C ATOM 369 CZ PHE A 22 7.151 -8.581 2.673 1.00 0.00 C ATOM 0 H PHE A 22 3.789 -7.902 -3.442 1.00 0.00 H new ATOM 0 HA PHE A 22 4.489 -9.350 -0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.705 -6.853 -1.561 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.335 -6.426 -0.555 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.232 -9.645 -0.424 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.453 -5.881 1.491 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.461 -10.413 1.586 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.680 -6.650 3.502 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.688 -8.916 3.548 1.00 0.00 H new