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+ -161:sc= -0.295 (180deg=-1.45!) USER MOD Single : A 19 SER OG : rot 101:sc= 1.24 USER MOD Single : A 20 THR OG1 : rot -68:sc= -0.668 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.076 6.445 2.870 1.00 0.00 N ATOM 31 CA PHE A 3 23.474 5.161 2.414 1.00 0.00 C ATOM 32 C PHE A 3 22.016 5.097 2.843 1.00 0.00 C ATOM 33 O PHE A 3 21.164 4.670 2.098 1.00 0.00 O ATOM 34 CB PHE A 3 24.273 4.058 3.106 1.00 0.00 C ATOM 35 CG PHE A 3 25.705 4.096 2.629 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.986 4.318 1.274 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.753 3.915 3.539 1.00 0.00 C ATOM 38 CE1 PHE A 3 27.312 4.356 0.832 1.00 0.00 C ATOM 39 CE2 PHE A 3 28.080 3.956 3.095 1.00 0.00 C ATOM 40 CZ PHE A 3 28.359 4.176 1.741 1.00 0.00 C ATOM 0 HA PHE A 3 23.507 5.059 1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.235 4.191 4.187 1.00 0.00 H new ATOM 0 HB3 PHE A 3 23.832 3.085 2.889 1.00 0.00 H new ATOM 0 HD1 PHE A 3 25.178 4.460 0.571 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.538 3.744 4.583 1.00 0.00 H new ATOM 0 HE1 PHE A 3 27.528 4.525 -0.213 1.00 0.00 H new ATOM 0 HE2 PHE A 3 28.889 3.818 3.797 1.00 0.00 H new ATOM 0 HZ PHE A 3 29.383 4.207 1.399 1.00 0.00 H new ATOM 50 N LYS A 4 21.728 5.516 4.043 1.00 0.00 N ATOM 51 CA LYS A 4 20.319 5.480 4.528 1.00 0.00 C ATOM 52 C LYS A 4 19.388 6.098 3.489 1.00 0.00 C ATOM 53 O LYS A 4 18.335 5.568 3.197 1.00 0.00 O ATOM 54 CB LYS A 4 20.305 6.312 5.811 1.00 0.00 C ATOM 55 CG LYS A 4 20.788 5.458 6.989 1.00 0.00 C ATOM 56 CD LYS A 4 20.377 6.127 8.305 1.00 0.00 C ATOM 57 CE LYS A 4 20.960 5.350 9.493 1.00 0.00 C ATOM 58 NZ LYS A 4 20.749 3.907 9.174 1.00 0.00 N ATOM 0 H LYS A 4 22.407 5.882 4.710 1.00 0.00 H new ATOM 0 HA LYS A 4 19.977 4.460 4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.947 7.185 5.696 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.298 6.680 6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 4 20.359 4.458 6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.871 5.343 6.949 1.00 0.00 H new ATOM 0 HD2 LYS A 4 20.731 7.158 8.325 1.00 0.00 H new ATOM 0 HD3 LYS A 4 19.290 6.162 8.381 1.00 0.00 H new ATOM 0 HE2 LYS A 4 22.019 5.571 9.624 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.460 5.623 10.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 20.818 3.345 10.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 19.807 3.779 8.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.475 3.591 8.500 1.00 0.00 H new ATOM 72 N ASP A 5 19.757 7.214 2.926 1.00 0.00 N ATOM 73 CA ASP A 5 18.871 7.838 1.909 1.00 0.00 C ATOM 74 C ASP A 5 18.856 6.977 0.663 1.00 0.00 C ATOM 75 O ASP A 5 17.835 6.801 0.029 1.00 0.00 O ATOM 76 CB ASP A 5 19.455 9.209 1.599 1.00 0.00 C ATOM 77 CG ASP A 5 18.301 10.167 1.313 1.00 0.00 C ATOM 78 OD1 ASP A 5 18.132 11.105 2.075 1.00 0.00 O ATOM 79 OD2 ASP A 5 17.573 9.925 0.365 1.00 0.00 O ATOM 0 H ASP A 5 20.623 7.715 3.124 1.00 0.00 H new ATOM 0 HA ASP A 5 17.847 7.931 2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.048 9.569 2.440 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.123 9.152 0.740 1.00 0.00 H new ATOM 85 N ILE A 6 19.975 6.415 0.315 1.00 0.00 N ATOM 86 CA ILE A 6 20.004 5.537 -0.877 1.00 0.00 C ATOM 87 C ILE A 6 19.015 4.401 -0.634 1.00 0.00 C ATOM 88 O ILE A 6 18.257 4.022 -1.506 1.00 0.00 O ATOM 89 CB ILE A 6 21.440 5.016 -0.974 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.422 6.188 -0.869 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.644 4.312 -2.317 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.526 6.024 -1.915 1.00 0.00 C ATOM 0 H ILE A 6 20.865 6.525 0.802 1.00 0.00 H new ATOM 0 HA ILE A 6 19.726 6.042 -1.802 1.00 0.00 H new ATOM 0 HB ILE A 6 21.619 4.313 -0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 6 21.897 7.131 -1.023 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.856 6.224 0.130 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.667 3.943 -2.382 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.950 3.475 -2.398 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.460 5.016 -3.129 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.225 6.857 -1.841 1.00 0.00 H new ATOM 0 HD12 ILE A 6 24.057 5.089 -1.740 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.084 6.009 -2.911 1.00 0.00 H new ATOM 104 N ILE A 7 18.995 3.877 0.562 1.00 0.00 N ATOM 105 CA ILE A 7 18.030 2.794 0.870 1.00 0.00 C ATOM 106 C ILE A 7 16.621 3.351 0.684 1.00 0.00 C ATOM 107 O ILE A 7 15.758 2.712 0.114 1.00 0.00 O ATOM 108 CB ILE A 7 18.281 2.416 2.335 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.782 2.230 2.572 1.00 0.00 C ATOM 110 CG2 ILE A 7 17.565 1.104 2.663 1.00 0.00 C ATOM 111 CD1 ILE A 7 20.019 0.931 3.341 1.00 0.00 C ATOM 0 H ILE A 7 19.604 4.153 1.333 1.00 0.00 H new ATOM 0 HA ILE A 7 18.142 1.921 0.227 1.00 0.00 H new ATOM 0 HB ILE A 7 17.901 3.214 2.973 1.00 0.00 H new ATOM 0 HG12 ILE A 7 20.311 2.203 1.619 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.180 3.075 3.133 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.747 0.841 3.705 1.00 0.00 H new ATOM 0 HG22 ILE A 7 16.494 1.224 2.501 1.00 0.00 H new ATOM 0 HG23 ILE A 7 17.943 0.312 2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 7 21.088 0.798 3.510 1.00 0.00 H new ATOM 0 HD12 ILE A 7 19.503 0.977 4.300 1.00 0.00 H new ATOM 0 HD13 ILE A 7 19.636 0.091 2.762 1.00 0.00 H new ATOM 123 N ARG A 8 16.388 4.551 1.143 1.00 0.00 N ATOM 124 CA ARG A 8 15.042 5.156 0.967 1.00 0.00 C ATOM 125 C ARG A 8 14.730 5.221 -0.521 1.00 0.00 C ATOM 126 O ARG A 8 13.636 4.918 -0.953 1.00 0.00 O ATOM 127 CB ARG A 8 15.142 6.570 1.547 1.00 0.00 C ATOM 128 CG ARG A 8 15.180 6.501 3.076 1.00 0.00 C ATOM 129 CD ARG A 8 15.913 7.728 3.644 1.00 0.00 C ATOM 130 NE ARG A 8 15.754 8.818 2.632 1.00 0.00 N ATOM 131 CZ ARG A 8 15.065 9.894 2.936 1.00 0.00 C ATOM 132 NH1 ARG A 8 13.785 9.781 3.239 1.00 0.00 N ATOM 133 NH2 ARG A 8 15.659 11.073 2.946 1.00 0.00 N ATOM 0 H ARG A 8 17.069 5.134 1.629 1.00 0.00 H new ATOM 0 HA ARG A 8 14.257 4.583 1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.039 7.064 1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.290 7.168 1.222 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.165 6.459 3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.683 5.588 3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.490 8.024 4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.967 7.507 3.815 1.00 0.00 H new ATOM 0 HE ARG A 8 16.179 8.726 1.709 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.339 8.864 3.236 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.242 10.611 3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.650 11.146 2.718 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.126 11.910 3.182 1.00 0.00 H new ATOM 147 N ALA A 9 15.688 5.616 -1.311 1.00 0.00 N ATOM 148 CA ALA A 9 15.451 5.696 -2.774 1.00 0.00 C ATOM 149 C ALA A 9 15.068 4.325 -3.295 1.00 0.00 C ATOM 150 O ALA A 9 14.132 4.180 -4.056 1.00 0.00 O ATOM 151 CB ALA A 9 16.776 6.134 -3.393 1.00 0.00 C ATOM 0 H ALA A 9 16.623 5.886 -1.005 1.00 0.00 H new ATOM 0 HA ALA A 9 14.648 6.392 -3.019 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.664 6.211 -4.475 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.064 7.104 -2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.547 5.400 -3.159 1.00 0.00 H new ATOM 157 N ILE A 10 15.781 3.318 -2.891 1.00 0.00 N ATOM 158 CA ILE A 10 15.452 1.951 -3.364 1.00 0.00 C ATOM 159 C ILE A 10 14.087 1.551 -2.817 1.00 0.00 C ATOM 160 O ILE A 10 13.273 0.968 -3.505 1.00 0.00 O ATOM 161 CB ILE A 10 16.551 1.044 -2.808 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.923 1.634 -3.143 1.00 0.00 C ATOM 163 CG2 ILE A 10 16.440 -0.347 -3.434 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.716 0.629 -3.980 1.00 0.00 C ATOM 0 H ILE A 10 16.576 3.381 -2.255 1.00 0.00 H new ATOM 0 HA ILE A 10 15.405 1.882 -4.451 1.00 0.00 H new ATOM 0 HB ILE A 10 16.436 0.969 -1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.805 2.569 -3.692 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.464 1.868 -2.226 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.225 -0.989 -3.035 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.466 -0.775 -3.198 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.550 -0.269 -4.516 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.694 1.047 -4.220 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.845 -0.294 -3.415 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.176 0.417 -4.903 1.00 0.00 H new ATOM 176 N ARG A 11 13.817 1.867 -1.589 1.00 0.00 N ATOM 177 CA ARG A 11 12.493 1.510 -1.031 1.00 0.00 C ATOM 178 C ARG A 11 11.426 2.246 -1.827 1.00 0.00 C ATOM 179 O ARG A 11 10.357 1.731 -2.076 1.00 0.00 O ATOM 180 CB ARG A 11 12.501 1.983 0.424 1.00 0.00 C ATOM 181 CG ARG A 11 11.840 0.924 1.315 1.00 0.00 C ATOM 182 CD ARG A 11 10.462 0.546 0.751 1.00 0.00 C ATOM 183 NE ARG A 11 9.640 1.785 0.841 1.00 0.00 N ATOM 184 CZ ARG A 11 8.410 1.711 1.300 1.00 0.00 C ATOM 185 NH1 ARG A 11 7.440 1.302 0.502 1.00 0.00 N ATOM 186 NH2 ARG A 11 8.162 2.026 2.559 1.00 0.00 N ATOM 0 H ARG A 11 14.449 2.352 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 11 12.288 0.441 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.525 2.161 0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.968 2.930 0.512 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.473 0.039 1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.734 1.306 2.330 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.541 0.202 -0.280 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.013 -0.265 1.324 1.00 0.00 H new ATOM 0 HE ARG A 11 10.028 2.682 0.549 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.648 1.046 -0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.483 1.242 0.851 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.923 2.325 3.169 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.210 1.971 2.921 1.00 0.00 H new ATOM 200 N ARG A 12 11.710 3.451 -2.221 1.00 0.00 N ATOM 201 CA ARG A 12 10.717 4.228 -3.001 1.00 0.00 C ATOM 202 C ARG A 12 10.597 3.654 -4.409 1.00 0.00 C ATOM 203 O ARG A 12 9.512 3.435 -4.905 1.00 0.00 O ATOM 204 CB ARG A 12 11.271 5.651 -3.054 1.00 0.00 C ATOM 205 CG ARG A 12 10.966 6.365 -1.736 1.00 0.00 C ATOM 206 CD ARG A 12 10.503 7.796 -2.022 1.00 0.00 C ATOM 207 NE ARG A 12 11.618 8.419 -2.790 1.00 0.00 N ATOM 208 CZ ARG A 12 11.475 8.654 -4.076 1.00 0.00 C ATOM 209 NH1 ARG A 12 10.597 9.555 -4.480 1.00 0.00 N ATOM 210 NH2 ARG A 12 12.198 7.977 -4.952 1.00 0.00 N ATOM 0 H ARG A 12 12.590 3.932 -2.036 1.00 0.00 H new ATOM 0 HA ARG A 12 9.724 4.196 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.347 5.628 -3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.826 6.195 -3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.194 5.825 -1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.854 6.379 -1.104 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.577 7.803 -2.596 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.309 8.340 -1.097 1.00 0.00 H new ATOM 0 HE ARG A 12 12.490 8.662 -2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.036 10.063 -3.796 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.480 9.743 -5.476 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.864 7.275 -4.630 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.090 8.157 -5.950 1.00 0.00 H new ATOM 224 N ILE A 13 11.695 3.417 -5.063 1.00 0.00 N ATOM 225 CA ILE A 13 11.615 2.867 -6.439 1.00 0.00 C ATOM 226 C ILE A 13 11.002 1.466 -6.395 1.00 0.00 C ATOM 227 O ILE A 13 10.353 1.031 -7.327 1.00 0.00 O ATOM 228 CB ILE A 13 13.062 2.836 -6.953 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.072 2.461 -8.434 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.880 1.812 -6.174 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.618 1.041 -8.593 1.00 0.00 C ATOM 0 H ILE A 13 12.637 3.579 -4.708 1.00 0.00 H new ATOM 0 HA ILE A 13 10.985 3.465 -7.097 1.00 0.00 H new ATOM 0 HB ILE A 13 13.502 3.824 -6.817 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.064 2.523 -8.843 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.688 3.164 -8.995 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.903 1.802 -6.550 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.884 2.078 -5.117 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.438 0.823 -6.298 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.626 0.770 -9.649 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.633 0.995 -8.199 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.984 0.344 -8.045 1.00 0.00 H new ATOM 243 N ALA A 14 11.195 0.750 -5.323 1.00 0.00 N ATOM 244 CA ALA A 14 10.618 -0.617 -5.242 1.00 0.00 C ATOM 245 C ALA A 14 9.200 -0.572 -4.675 1.00 0.00 C ATOM 246 O ALA A 14 8.559 -1.590 -4.560 1.00 0.00 O ATOM 247 CB ALA A 14 11.529 -1.396 -4.295 1.00 0.00 C ATOM 0 H ALA A 14 11.724 1.051 -4.505 1.00 0.00 H new ATOM 0 HA ALA A 14 10.559 -1.079 -6.227 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.159 -2.416 -4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.541 -1.417 -4.699 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.538 -0.912 -3.318 1.00 0.00 H new ATOM 253 N VAL A 15 8.706 0.581 -4.311 1.00 0.00 N ATOM 254 CA VAL A 15 7.328 0.651 -3.745 1.00 0.00 C ATOM 255 C VAL A 15 6.338 -0.148 -4.602 1.00 0.00 C ATOM 256 O VAL A 15 5.589 -0.950 -4.081 1.00 0.00 O ATOM 257 CB VAL A 15 6.957 2.139 -3.745 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.440 2.293 -3.627 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.620 2.835 -2.555 1.00 0.00 C ATOM 0 H VAL A 15 9.195 1.474 -4.381 1.00 0.00 H new ATOM 0 HA VAL A 15 7.289 0.222 -2.744 1.00 0.00 H new ATOM 0 HB VAL A 15 7.302 2.590 -4.676 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.181 3.352 -3.627 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.958 1.801 -4.472 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.099 1.836 -2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.355 3.892 -2.558 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.276 2.377 -1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.703 2.733 -2.631 1.00 0.00 H new ATOM 269 N PRO A 16 6.338 0.096 -5.886 1.00 0.00 N ATOM 270 CA PRO A 16 5.394 -0.620 -6.770 1.00 0.00 C ATOM 271 C PRO A 16 5.711 -2.111 -6.818 1.00 0.00 C ATOM 272 O PRO A 16 4.835 -2.931 -6.654 1.00 0.00 O ATOM 273 CB PRO A 16 5.590 0.046 -8.132 1.00 0.00 C ATOM 274 CG PRO A 16 6.960 0.641 -8.076 1.00 0.00 C ATOM 275 CD PRO A 16 7.195 1.029 -6.637 1.00 0.00 C ATOM 0 HA PRO A 16 4.361 -0.559 -6.426 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.507 -0.679 -8.942 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.834 0.811 -8.310 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.709 -0.076 -8.413 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.033 1.510 -8.730 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.244 0.924 -6.359 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.919 2.067 -6.451 1.00 0.00 H new ATOM 283 N VAL A 17 6.945 -2.468 -7.034 1.00 0.00 N ATOM 284 CA VAL A 17 7.300 -3.917 -7.091 1.00 0.00 C ATOM 285 C VAL A 17 6.966 -4.583 -5.756 1.00 0.00 C ATOM 286 O VAL A 17 6.449 -5.682 -5.710 1.00 0.00 O ATOM 287 CB VAL A 17 8.810 -3.961 -7.360 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.210 -5.364 -7.824 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.171 -2.951 -8.456 1.00 0.00 C ATOM 0 H VAL A 17 7.723 -1.823 -7.173 1.00 0.00 H new ATOM 0 HA VAL A 17 6.746 -4.449 -7.864 1.00 0.00 H new ATOM 0 HB VAL A 17 9.341 -3.711 -6.442 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.283 -5.392 -8.014 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.960 -6.089 -7.049 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.673 -5.611 -8.739 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.244 -2.986 -8.644 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.634 -3.200 -9.371 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.891 -1.948 -8.133 1.00 0.00 H new ATOM 299 N VAL A 18 7.245 -3.930 -4.670 1.00 0.00 N ATOM 300 CA VAL A 18 6.921 -4.536 -3.361 1.00 0.00 C ATOM 301 C VAL A 18 5.418 -4.792 -3.310 1.00 0.00 C ATOM 302 O VAL A 18 4.967 -5.818 -2.861 1.00 0.00 O ATOM 303 CB VAL A 18 7.345 -3.494 -2.323 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.923 -3.952 -0.929 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.866 -3.328 -2.360 1.00 0.00 C ATOM 0 H VAL A 18 7.681 -3.008 -4.633 1.00 0.00 H new ATOM 0 HA VAL A 18 7.425 -5.486 -3.182 1.00 0.00 H new ATOM 0 HB VAL A 18 6.865 -2.543 -2.553 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.227 -3.207 -0.194 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.840 -4.072 -0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.400 -4.905 -0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.169 -2.586 -1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.342 -4.282 -2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.172 -2.997 -3.353 1.00 0.00 H new ATOM 315 N SER A 19 4.643 -3.865 -3.773 1.00 0.00 N ATOM 316 CA SER A 19 3.172 -4.057 -3.759 1.00 0.00 C ATOM 317 C SER A 19 2.770 -5.210 -4.686 1.00 0.00 C ATOM 318 O SER A 19 1.737 -5.823 -4.506 1.00 0.00 O ATOM 319 CB SER A 19 2.611 -2.730 -4.259 1.00 0.00 C ATOM 320 OG SER A 19 3.190 -1.665 -3.507 1.00 0.00 O ATOM 0 H SER A 19 4.963 -2.978 -4.163 1.00 0.00 H new ATOM 0 HA SER A 19 2.793 -4.317 -2.771 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.831 -2.604 -5.319 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.526 -2.717 -4.155 1.00 0.00 H new ATOM 0 HG SER A 19 3.901 -1.242 -4.032 1.00 0.00 H new ATOM 326 N THR A 20 3.559 -5.515 -5.674 1.00 0.00 N ATOM 327 CA THR A 20 3.184 -6.623 -6.584 1.00 0.00 C ATOM 328 C THR A 20 3.747 -7.953 -6.073 1.00 0.00 C ATOM 329 O THR A 20 3.156 -8.999 -6.258 1.00 0.00 O ATOM 330 CB THR A 20 3.810 -6.246 -7.928 1.00 0.00 C ATOM 331 OG1 THR A 20 4.644 -5.107 -7.758 1.00 0.00 O ATOM 332 CG2 THR A 20 2.706 -5.936 -8.944 1.00 0.00 C ATOM 0 H THR A 20 4.440 -5.048 -5.888 1.00 0.00 H new ATOM 0 HA THR A 20 2.104 -6.755 -6.656 1.00 0.00 H new ATOM 0 HB THR A 20 4.408 -7.079 -8.297 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.091 -4.325 -7.550 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.156 -5.668 -9.900 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.074 -6.815 -9.074 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.101 -5.105 -8.582 1.00 0.00 H new ATOM 340 N LEU A 21 4.890 -7.930 -5.452 1.00 0.00 N ATOM 341 CA LEU A 21 5.482 -9.206 -4.960 1.00 0.00 C ATOM 342 C LEU A 21 5.276 -9.370 -3.455 1.00 0.00 C ATOM 343 O LEU A 21 5.543 -10.417 -2.904 1.00 0.00 O ATOM 344 CB LEU A 21 6.976 -9.103 -5.274 1.00 0.00 C ATOM 345 CG LEU A 21 7.236 -9.583 -6.705 1.00 0.00 C ATOM 346 CD1 LEU A 21 6.759 -8.524 -7.702 1.00 0.00 C ATOM 347 CD2 LEU A 21 8.735 -9.824 -6.902 1.00 0.00 C ATOM 0 H LEU A 21 5.438 -7.091 -5.264 1.00 0.00 H new ATOM 0 HA LEU A 21 5.013 -10.068 -5.435 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.312 -8.072 -5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.548 -9.705 -4.568 1.00 0.00 H new ATOM 0 HG LEU A 21 6.691 -10.512 -6.874 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.946 -8.871 -8.718 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.691 -8.353 -7.568 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.300 -7.593 -7.531 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.918 -10.166 -7.921 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.279 -8.896 -6.727 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.077 -10.583 -6.198 1.00 0.00 H new ATOM 359 N PHE A 22 4.816 -8.361 -2.776 1.00 0.00 N ATOM 360 CA PHE A 22 4.618 -8.492 -1.317 1.00 0.00 C ATOM 361 C PHE A 22 3.208 -8.054 -0.950 1.00 0.00 C ATOM 362 O PHE A 22 2.773 -6.976 -1.297 1.00 0.00 O ATOM 363 CB PHE A 22 5.645 -7.563 -0.670 1.00 0.00 C ATOM 364 CG PHE A 22 6.594 -8.366 0.187 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.093 -9.591 -0.275 1.00 0.00 C ATOM 366 CD2 PHE A 22 6.976 -7.886 1.446 1.00 0.00 C ATOM 367 CE1 PHE A 22 7.973 -10.334 0.521 1.00 0.00 C ATOM 368 CE2 PHE A 22 7.855 -8.630 2.241 1.00 0.00 C ATOM 369 CZ PHE A 22 8.353 -9.853 1.779 1.00 0.00 C ATOM 0 H PHE A 22 4.570 -7.453 -3.171 1.00 0.00 H new ATOM 0 HA PHE A 22 4.744 -9.521 -0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.200 -7.028 -1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.138 -6.813 -0.063 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.799 -9.962 -1.246 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.592 -6.942 1.803 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.358 -11.278 0.164 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.149 -8.260 3.212 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.031 -10.426 2.394 1.00 0.00 H new