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+ 152:sc= -0.455 (180deg=-2.29!) USER MOD Single : A 19 SER OG : rot 100:sc= 1.23 USER MOD Single : A 20 THR OG1 : rot 89:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 23.522 3.115 3.786 1.00 0.00 N ATOM 31 CA PHE A 3 22.459 2.342 3.065 1.00 0.00 C ATOM 32 C PHE A 3 21.114 3.067 3.090 1.00 0.00 C ATOM 33 O PHE A 3 20.480 3.220 2.071 1.00 0.00 O ATOM 34 CB PHE A 3 22.351 1.004 3.792 1.00 0.00 C ATOM 35 CG PHE A 3 22.613 -0.116 2.814 1.00 0.00 C ATOM 36 CD1 PHE A 3 21.832 -0.231 1.657 1.00 0.00 C ATOM 37 CD2 PHE A 3 23.638 -1.039 3.060 1.00 0.00 C ATOM 38 CE1 PHE A 3 22.076 -1.265 0.747 1.00 0.00 C ATOM 39 CE2 PHE A 3 23.881 -2.074 2.148 1.00 0.00 C ATOM 40 CZ PHE A 3 23.100 -2.188 0.992 1.00 0.00 C ATOM 0 HA PHE A 3 22.720 2.219 2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.069 0.963 4.611 1.00 0.00 H new ATOM 0 HB3 PHE A 3 21.360 0.894 4.231 1.00 0.00 H new ATOM 0 HD1 PHE A 3 21.041 0.479 1.467 1.00 0.00 H new ATOM 0 HD2 PHE A 3 24.240 -0.953 3.952 1.00 0.00 H new ATOM 0 HE1 PHE A 3 21.474 -1.351 -0.145 1.00 0.00 H new ATOM 0 HE2 PHE A 3 24.672 -2.785 2.337 1.00 0.00 H new ATOM 0 HZ PHE A 3 23.287 -2.987 0.290 1.00 0.00 H new ATOM 50 N LYS A 4 20.672 3.490 4.240 1.00 0.00 N ATOM 51 CA LYS A 4 19.353 4.188 4.346 1.00 0.00 C ATOM 52 C LYS A 4 19.172 5.184 3.204 1.00 0.00 C ATOM 53 O LYS A 4 18.094 5.327 2.662 1.00 0.00 O ATOM 54 CB LYS A 4 19.389 4.930 5.685 1.00 0.00 C ATOM 55 CG LYS A 4 19.572 3.928 6.831 1.00 0.00 C ATOM 56 CD LYS A 4 20.588 4.479 7.837 1.00 0.00 C ATOM 57 CE LYS A 4 20.995 3.379 8.828 1.00 0.00 C ATOM 58 NZ LYS A 4 21.308 2.180 7.995 1.00 0.00 N ATOM 0 H LYS A 4 21.171 3.383 5.123 1.00 0.00 H new ATOM 0 HA LYS A 4 18.525 3.482 4.288 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.205 5.653 5.688 1.00 0.00 H new ATOM 0 HB3 LYS A 4 18.465 5.491 5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 4 18.617 3.747 7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 4 19.915 2.971 6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 4 21.468 4.850 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.158 5.324 8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 4 21.860 3.683 9.417 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.189 3.168 9.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.007 1.588 8.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 20.439 1.631 7.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.696 2.485 7.080 1.00 0.00 H new ATOM 72 N ASP A 5 20.210 5.878 2.838 1.00 0.00 N ATOM 73 CA ASP A 5 20.081 6.862 1.731 1.00 0.00 C ATOM 74 C ASP A 5 19.562 6.155 0.491 1.00 0.00 C ATOM 75 O ASP A 5 18.629 6.599 -0.152 1.00 0.00 O ATOM 76 CB ASP A 5 21.489 7.397 1.470 1.00 0.00 C ATOM 77 CG ASP A 5 21.772 8.579 2.396 1.00 0.00 C ATOM 78 OD1 ASP A 5 20.942 8.851 3.249 1.00 0.00 O ATOM 79 OD2 ASP A 5 22.827 9.173 2.269 1.00 0.00 O ATOM 0 H ASP A 5 21.138 5.807 3.255 1.00 0.00 H new ATOM 0 HA ASP A 5 19.391 7.667 1.982 1.00 0.00 H new ATOM 0 HB2 ASP A 5 22.224 6.609 1.635 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.583 7.707 0.429 1.00 0.00 H new ATOM 85 N ILE A 6 20.155 5.051 0.158 1.00 0.00 N ATOM 86 CA ILE A 6 19.700 4.298 -1.033 1.00 0.00 C ATOM 87 C ILE A 6 18.394 3.585 -0.703 1.00 0.00 C ATOM 88 O ILE A 6 17.521 3.458 -1.533 1.00 0.00 O ATOM 89 CB ILE A 6 20.812 3.285 -1.316 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.163 4.004 -1.361 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.563 2.606 -2.664 1.00 0.00 C ATOM 92 CD1 ILE A 6 22.842 3.724 -2.703 1.00 0.00 C ATOM 0 H ILE A 6 20.939 4.636 0.662 1.00 0.00 H new ATOM 0 HA ILE A 6 19.517 4.939 -1.896 1.00 0.00 H new ATOM 0 HB ILE A 6 20.820 2.535 -0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.021 5.077 -1.229 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.796 3.663 -0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.357 1.886 -2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 6 19.603 2.090 -2.640 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.551 3.358 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 6 23.804 4.235 -2.738 1.00 0.00 H new ATOM 0 HD12 ILE A 6 22.997 2.651 -2.816 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.210 4.086 -3.513 1.00 0.00 H new ATOM 104 N ILE A 7 18.255 3.122 0.505 1.00 0.00 N ATOM 105 CA ILE A 7 17.002 2.421 0.878 1.00 0.00 C ATOM 106 C ILE A 7 15.821 3.356 0.651 1.00 0.00 C ATOM 107 O ILE A 7 14.804 2.963 0.120 1.00 0.00 O ATOM 108 CB ILE A 7 17.156 2.073 2.360 1.00 0.00 C ATOM 109 CG1 ILE A 7 18.431 1.250 2.563 1.00 0.00 C ATOM 110 CG2 ILE A 7 15.953 1.252 2.825 1.00 0.00 C ATOM 111 CD1 ILE A 7 18.059 -0.167 3.000 1.00 0.00 C ATOM 0 H ILE A 7 18.952 3.199 1.246 1.00 0.00 H new ATOM 0 HA ILE A 7 16.824 1.524 0.285 1.00 0.00 H new ATOM 0 HB ILE A 7 17.216 2.995 2.939 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.007 1.217 1.638 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.064 1.720 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.066 1.006 3.881 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.041 1.831 2.683 1.00 0.00 H new ATOM 0 HG23 ILE A 7 15.893 0.332 2.243 1.00 0.00 H new ATOM 0 HD11 ILE A 7 18.967 -0.753 3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 7 17.501 -0.125 3.936 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.443 -0.635 2.232 1.00 0.00 H new ATOM 123 N ARG A 8 15.943 4.593 1.034 1.00 0.00 N ATOM 124 CA ARG A 8 14.815 5.531 0.811 1.00 0.00 C ATOM 125 C ARG A 8 14.622 5.724 -0.687 1.00 0.00 C ATOM 126 O ARG A 8 13.514 5.739 -1.185 1.00 0.00 O ATOM 127 CB ARG A 8 15.233 6.844 1.469 1.00 0.00 C ATOM 128 CG ARG A 8 15.002 6.748 2.977 1.00 0.00 C ATOM 129 CD ARG A 8 15.997 7.654 3.705 1.00 0.00 C ATOM 130 NE ARG A 8 16.268 8.777 2.767 1.00 0.00 N ATOM 131 CZ ARG A 8 17.510 9.069 2.457 1.00 0.00 C ATOM 132 NH1 ARG A 8 18.358 9.377 3.419 1.00 0.00 N ATOM 133 NH2 ARG A 8 17.906 9.034 1.198 1.00 0.00 N ATOM 0 H ARG A 8 16.766 4.991 1.487 1.00 0.00 H new ATOM 0 HA ARG A 8 13.877 5.164 1.227 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.283 7.050 1.263 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.658 7.672 1.053 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.981 7.043 3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.123 5.717 3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.582 8.018 4.645 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.913 7.116 3.949 1.00 0.00 H new ATOM 0 HE ARG A 8 15.497 9.314 2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.046 9.386 4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.326 9.606 3.192 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.246 8.780 0.463 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.872 9.261 0.961 1.00 0.00 H new ATOM 147 N ALA A 9 15.694 5.863 -1.412 1.00 0.00 N ATOM 148 CA ALA A 9 15.560 6.041 -2.881 1.00 0.00 C ATOM 149 C ALA A 9 14.860 4.828 -3.465 1.00 0.00 C ATOM 150 O ALA A 9 13.945 4.940 -4.257 1.00 0.00 O ATOM 151 CB ALA A 9 16.985 6.131 -3.423 1.00 0.00 C ATOM 0 H ALA A 9 16.649 5.861 -1.055 1.00 0.00 H new ATOM 0 HA ALA A 9 14.981 6.928 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.955 6.263 -4.505 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.495 6.980 -2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.524 5.214 -3.184 1.00 0.00 H new ATOM 157 N ILE A 10 15.280 3.665 -3.073 1.00 0.00 N ATOM 158 CA ILE A 10 14.635 2.444 -3.601 1.00 0.00 C ATOM 159 C ILE A 10 13.242 2.315 -3.002 1.00 0.00 C ATOM 160 O ILE A 10 12.346 1.789 -3.617 1.00 0.00 O ATOM 161 CB ILE A 10 15.530 1.284 -3.165 1.00 0.00 C ATOM 162 CG1 ILE A 10 16.964 1.539 -3.630 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.027 -0.016 -3.794 1.00 0.00 C ATOM 164 CD1 ILE A 10 17.325 0.534 -4.724 1.00 0.00 C ATOM 0 H ILE A 10 16.040 3.508 -2.411 1.00 0.00 H new ATOM 0 HA ILE A 10 14.524 2.463 -4.685 1.00 0.00 H new ATOM 0 HB ILE A 10 15.504 1.202 -2.078 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.061 2.557 -4.008 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.653 1.444 -2.791 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.666 -0.842 -3.482 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.004 -0.206 -3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.052 0.072 -4.880 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.347 0.712 -5.059 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.244 -0.479 -4.329 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.642 0.651 -5.565 1.00 0.00 H new ATOM 176 N ARG A 11 13.046 2.790 -1.811 1.00 0.00 N ATOM 177 CA ARG A 11 11.698 2.687 -1.201 1.00 0.00 C ATOM 178 C ARG A 11 10.683 3.336 -2.134 1.00 0.00 C ATOM 179 O ARG A 11 9.564 2.885 -2.260 1.00 0.00 O ATOM 180 CB ARG A 11 11.793 3.446 0.129 1.00 0.00 C ATOM 181 CG ARG A 11 10.463 4.145 0.436 1.00 0.00 C ATOM 182 CD ARG A 11 9.364 3.098 0.665 1.00 0.00 C ATOM 183 NE ARG A 11 9.727 2.415 1.936 1.00 0.00 N ATOM 184 CZ ARG A 11 8.842 2.345 2.905 1.00 0.00 C ATOM 185 NH1 ARG A 11 8.657 3.388 3.693 1.00 0.00 N ATOM 186 NH2 ARG A 11 8.131 1.242 3.065 1.00 0.00 N ATOM 0 H ARG A 11 13.756 3.243 -1.235 1.00 0.00 H new ATOM 0 HA ARG A 11 11.381 1.657 -1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.043 2.755 0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.596 4.182 0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.568 4.774 1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.187 4.800 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.383 3.568 0.738 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.318 2.390 -0.162 1.00 0.00 H new ATOM 0 HE ARG A 11 10.654 2.005 2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.199 4.240 3.547 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.972 3.342 4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.270 0.450 2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.443 1.183 3.816 1.00 0.00 H new ATOM 200 N ARG A 12 11.058 4.397 -2.786 1.00 0.00 N ATOM 201 CA ARG A 12 10.101 5.069 -3.704 1.00 0.00 C ATOM 202 C ARG A 12 10.078 4.370 -5.061 1.00 0.00 C ATOM 203 O ARG A 12 9.032 4.080 -5.598 1.00 0.00 O ATOM 204 CB ARG A 12 10.614 6.502 -3.852 1.00 0.00 C ATOM 205 CG ARG A 12 10.894 7.091 -2.466 1.00 0.00 C ATOM 206 CD ARG A 12 10.850 8.621 -2.532 1.00 0.00 C ATOM 207 NE ARG A 12 9.583 8.949 -3.242 1.00 0.00 N ATOM 208 CZ ARG A 12 9.518 10.030 -3.986 1.00 0.00 C ATOM 209 NH1 ARG A 12 9.869 9.970 -5.258 1.00 0.00 N ATOM 210 NH2 ARG A 12 9.119 11.169 -3.449 1.00 0.00 N ATOM 0 H ARG A 12 11.981 4.827 -2.724 1.00 0.00 H new ATOM 0 HA ARG A 12 9.083 5.040 -3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.523 6.514 -4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.877 7.111 -4.375 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.156 6.728 -1.751 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.871 6.761 -2.112 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.866 9.058 -1.534 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.714 9.016 -3.066 1.00 0.00 H new ATOM 0 HE ARG A 12 8.771 8.339 -3.151 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.188 9.088 -5.658 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.821 10.806 -5.840 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.864 11.206 -2.462 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.066 12.012 -4.021 1.00 0.00 H new ATOM 224 N ILE A 13 11.215 4.108 -5.632 1.00 0.00 N ATOM 225 CA ILE A 13 11.218 3.442 -6.961 1.00 0.00 C ATOM 226 C ILE A 13 10.695 2.014 -6.832 1.00 0.00 C ATOM 227 O ILE A 13 10.160 1.450 -7.766 1.00 0.00 O ATOM 228 CB ILE A 13 12.681 3.464 -7.418 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.761 3.085 -8.896 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.504 2.472 -6.601 1.00 0.00 C ATOM 231 CD1 ILE A 13 12.202 4.224 -9.746 1.00 0.00 C ATOM 0 H ILE A 13 12.133 4.322 -5.243 1.00 0.00 H new ATOM 0 HA ILE A 13 10.572 3.943 -7.682 1.00 0.00 H new ATOM 0 HB ILE A 13 13.080 4.468 -7.271 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.795 2.883 -9.175 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.197 2.170 -9.079 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.541 2.497 -6.935 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.456 2.742 -5.546 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.103 1.468 -6.737 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.259 3.953 -10.800 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.162 4.405 -9.474 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.785 5.128 -9.571 1.00 0.00 H new ATOM 243 N ALA A 14 10.837 1.421 -5.688 1.00 0.00 N ATOM 244 CA ALA A 14 10.343 0.036 -5.517 1.00 0.00 C ATOM 245 C ALA A 14 8.901 0.042 -5.038 1.00 0.00 C ATOM 246 O ALA A 14 8.345 -0.997 -4.798 1.00 0.00 O ATOM 247 CB ALA A 14 11.238 -0.607 -4.459 1.00 0.00 C ATOM 0 H ALA A 14 11.273 1.835 -4.864 1.00 0.00 H new ATOM 0 HA ALA A 14 10.374 -0.512 -6.459 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.920 -1.636 -4.290 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.272 -0.599 -4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.162 -0.046 -3.528 1.00 0.00 H new ATOM 253 N VAL A 15 8.286 1.188 -4.889 1.00 0.00 N ATOM 254 CA VAL A 15 6.872 1.205 -4.422 1.00 0.00 C ATOM 255 C VAL A 15 6.056 0.125 -5.152 1.00 0.00 C ATOM 256 O VAL A 15 5.371 -0.657 -4.524 1.00 0.00 O ATOM 257 CB VAL A 15 6.349 2.608 -4.752 1.00 0.00 C ATOM 258 CG1 VAL A 15 4.819 2.605 -4.772 1.00 0.00 C ATOM 259 CG2 VAL A 15 6.836 3.595 -3.689 1.00 0.00 C ATOM 0 H VAL A 15 8.699 2.103 -5.069 1.00 0.00 H new ATOM 0 HA VAL A 15 6.789 0.991 -3.356 1.00 0.00 H new ATOM 0 HB VAL A 15 6.721 2.905 -5.732 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.456 3.606 -5.007 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.466 1.904 -5.529 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.443 2.303 -3.794 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.465 4.593 -3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.465 3.289 -2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.926 3.607 -3.676 1.00 0.00 H new ATOM 269 N PRO A 16 6.146 0.102 -6.457 1.00 0.00 N ATOM 270 CA PRO A 16 5.389 -0.912 -7.224 1.00 0.00 C ATOM 271 C PRO A 16 5.988 -2.300 -6.997 1.00 0.00 C ATOM 272 O PRO A 16 5.282 -3.281 -6.854 1.00 0.00 O ATOM 273 CB PRO A 16 5.544 -0.465 -8.675 1.00 0.00 C ATOM 274 CG PRO A 16 6.797 0.356 -8.701 1.00 0.00 C ATOM 275 CD PRO A 16 6.940 0.983 -7.335 1.00 0.00 C ATOM 0 HA PRO A 16 4.342 -0.985 -6.928 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.620 -1.321 -9.345 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.684 0.119 -9.001 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.661 -0.266 -8.932 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.740 1.123 -9.474 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.983 1.025 -7.022 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.562 2.005 -7.323 1.00 0.00 H new ATOM 283 N VAL A 17 7.282 -2.394 -6.949 1.00 0.00 N ATOM 284 CA VAL A 17 7.909 -3.718 -6.719 1.00 0.00 C ATOM 285 C VAL A 17 7.469 -4.243 -5.354 1.00 0.00 C ATOM 286 O VAL A 17 7.095 -5.384 -5.211 1.00 0.00 O ATOM 287 CB VAL A 17 9.419 -3.463 -6.750 1.00 0.00 C ATOM 288 CG1 VAL A 17 10.166 -4.798 -6.780 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.778 -2.658 -8.003 1.00 0.00 C ATOM 0 H VAL A 17 7.931 -1.615 -7.059 1.00 0.00 H new ATOM 0 HA VAL A 17 7.624 -4.460 -7.464 1.00 0.00 H new ATOM 0 HB VAL A 17 9.706 -2.904 -5.860 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.240 -4.614 -6.802 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.915 -5.375 -5.890 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.876 -5.357 -7.669 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.853 -2.477 -8.024 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.487 -3.219 -8.891 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.250 -1.705 -7.987 1.00 0.00 H new ATOM 299 N VAL A 18 7.503 -3.414 -4.357 1.00 0.00 N ATOM 300 CA VAL A 18 7.083 -3.855 -3.006 1.00 0.00 C ATOM 301 C VAL A 18 5.645 -4.360 -3.063 1.00 0.00 C ATOM 302 O VAL A 18 5.337 -5.431 -2.590 1.00 0.00 O ATOM 303 CB VAL A 18 7.190 -2.600 -2.136 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.775 -2.922 -0.700 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.637 -2.098 -2.139 1.00 0.00 C ATOM 0 H VAL A 18 7.806 -2.442 -4.420 1.00 0.00 H new ATOM 0 HA VAL A 18 7.693 -4.668 -2.612 1.00 0.00 H new ATOM 0 HB VAL A 18 6.530 -1.832 -2.539 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.854 -2.023 -0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.745 -3.278 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.430 -3.694 -0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.713 -1.204 -1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.292 -2.873 -1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.937 -1.859 -3.159 1.00 0.00 H new ATOM 315 N SER A 19 4.766 -3.603 -3.638 1.00 0.00 N ATOM 316 CA SER A 19 3.352 -4.048 -3.718 1.00 0.00 C ATOM 317 C SER A 19 3.247 -5.403 -4.426 1.00 0.00 C ATOM 318 O SER A 19 2.308 -6.142 -4.220 1.00 0.00 O ATOM 319 CB SER A 19 2.655 -2.961 -4.528 1.00 0.00 C ATOM 320 OG SER A 19 2.985 -1.688 -3.979 1.00 0.00 O ATOM 0 H SER A 19 4.962 -2.694 -4.057 1.00 0.00 H new ATOM 0 HA SER A 19 2.905 -4.183 -2.733 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.965 -3.012 -5.572 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.576 -3.111 -4.508 1.00 0.00 H new ATOM 0 HG SER A 19 3.687 -1.271 -4.520 1.00 0.00 H new ATOM 326 N THR A 20 4.180 -5.733 -5.268 1.00 0.00 N ATOM 327 CA THR A 20 4.091 -7.032 -5.978 1.00 0.00 C ATOM 328 C THR A 20 5.078 -8.061 -5.397 1.00 0.00 C ATOM 329 O THR A 20 4.970 -9.243 -5.661 1.00 0.00 O ATOM 330 CB THR A 20 4.447 -6.680 -7.421 1.00 0.00 C ATOM 331 OG1 THR A 20 3.990 -5.359 -7.706 1.00 0.00 O ATOM 332 CG2 THR A 20 3.776 -7.673 -8.374 1.00 0.00 C ATOM 0 H THR A 20 4.995 -5.163 -5.494 1.00 0.00 H new ATOM 0 HA THR A 20 3.108 -7.493 -5.885 1.00 0.00 H new ATOM 0 HB THR A 20 5.528 -6.731 -7.555 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.690 -4.714 -7.475 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.032 -7.419 -9.403 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.123 -8.682 -8.152 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.695 -7.625 -8.247 1.00 0.00 H new ATOM 340 N LEU A 21 6.044 -7.638 -4.631 1.00 0.00 N ATOM 341 CA LEU A 21 7.022 -8.617 -4.076 1.00 0.00 C ATOM 342 C LEU A 21 6.815 -8.802 -2.575 1.00 0.00 C ATOM 343 O LEU A 21 7.123 -9.838 -2.025 1.00 0.00 O ATOM 344 CB LEU A 21 8.404 -8.011 -4.335 1.00 0.00 C ATOM 345 CG LEU A 21 8.959 -8.528 -5.667 1.00 0.00 C ATOM 346 CD1 LEU A 21 9.055 -10.055 -5.630 1.00 0.00 C ATOM 347 CD2 LEU A 21 8.035 -8.105 -6.814 1.00 0.00 C ATOM 0 H LEU A 21 6.199 -6.665 -4.366 1.00 0.00 H new ATOM 0 HA LEU A 21 6.905 -9.596 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.335 -6.923 -4.357 1.00 0.00 H new ATOM 0 HB3 LEU A 21 9.083 -8.271 -3.523 1.00 0.00 H new ATOM 0 HG LEU A 21 9.951 -8.105 -5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.450 -10.418 -6.579 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.719 -10.358 -4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.064 -10.478 -5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.434 -8.475 -7.758 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.041 -8.521 -6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.972 -7.017 -6.848 1.00 0.00 H new ATOM 359 N PHE A 22 6.315 -7.812 -1.900 1.00 0.00 N ATOM 360 CA PHE A 22 6.115 -7.955 -0.439 1.00 0.00 C ATOM 361 C PHE A 22 4.789 -8.646 -0.171 1.00 0.00 C ATOM 362 O PHE A 22 3.737 -8.090 -0.408 1.00 0.00 O ATOM 363 CB PHE A 22 6.093 -6.537 0.129 1.00 0.00 C ATOM 364 CG PHE A 22 7.505 -6.092 0.430 1.00 0.00 C ATOM 365 CD1 PHE A 22 8.459 -6.045 -0.595 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.862 -5.728 1.735 1.00 0.00 C ATOM 367 CE1 PHE A 22 9.767 -5.634 -0.315 1.00 0.00 C ATOM 368 CE2 PHE A 22 9.170 -5.318 2.013 1.00 0.00 C ATOM 369 CZ PHE A 22 10.123 -5.271 0.989 1.00 0.00 C ATOM 0 H PHE A 22 6.037 -6.914 -2.295 1.00 0.00 H new ATOM 0 HA PHE A 22 6.903 -8.552 0.020 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.630 -5.855 -0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.490 -6.507 1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.185 -6.326 -1.601 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.128 -5.764 2.526 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.502 -5.597 -1.105 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.445 -5.037 3.019 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.133 -4.955 1.205 1.00 0.00 H new