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+ 143:sc= -0.55 (180deg=-2.54!) USER MOD Single : A 19 SER OG : rot 93:sc= 1.12 USER MOD Single : A 20 THR OG1 : rot 93:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.264 5.977 2.677 1.00 0.00 N ATOM 31 CA PHE A 3 23.424 4.751 2.543 1.00 0.00 C ATOM 32 C PHE A 3 21.962 5.075 2.828 1.00 0.00 C ATOM 33 O PHE A 3 21.077 4.597 2.156 1.00 0.00 O ATOM 34 CB PHE A 3 23.947 3.764 3.589 1.00 0.00 C ATOM 35 CG PHE A 3 25.063 2.938 2.994 1.00 0.00 C ATOM 36 CD1 PHE A 3 24.762 1.855 2.159 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.398 3.253 3.279 1.00 0.00 C ATOM 38 CE1 PHE A 3 25.794 1.086 1.610 1.00 0.00 C ATOM 39 CE2 PHE A 3 27.429 2.483 2.730 1.00 0.00 C ATOM 40 CZ PHE A 3 27.128 1.400 1.895 1.00 0.00 C ATOM 0 HA PHE A 3 23.481 4.342 1.534 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.308 4.304 4.465 1.00 0.00 H new ATOM 0 HB3 PHE A 3 23.140 3.114 3.926 1.00 0.00 H new ATOM 0 HD1 PHE A 3 23.733 1.613 1.939 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.631 4.089 3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 3 25.561 0.250 0.967 1.00 0.00 H new ATOM 0 HE2 PHE A 3 28.458 2.724 2.950 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.925 0.807 1.471 1.00 0.00 H new ATOM 50 N LYS A 4 21.700 5.876 3.826 1.00 0.00 N ATOM 51 CA LYS A 4 20.286 6.217 4.150 1.00 0.00 C ATOM 52 C LYS A 4 19.570 6.731 2.903 1.00 0.00 C ATOM 53 O LYS A 4 18.403 6.459 2.693 1.00 0.00 O ATOM 54 CB LYS A 4 20.359 7.314 5.214 1.00 0.00 C ATOM 55 CG LYS A 4 20.936 6.740 6.514 1.00 0.00 C ATOM 56 CD LYS A 4 22.036 7.667 7.046 1.00 0.00 C ATOM 57 CE LYS A 4 21.774 7.997 8.524 1.00 0.00 C ATOM 58 NZ LYS A 4 21.435 6.695 9.176 1.00 0.00 N ATOM 0 H LYS A 4 22.401 6.307 4.428 1.00 0.00 H new ATOM 0 HA LYS A 4 19.731 5.349 4.506 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.982 8.135 4.860 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.365 7.723 5.396 1.00 0.00 H new ATOM 0 HG2 LYS A 4 20.146 6.633 7.258 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.342 5.744 6.335 1.00 0.00 H new ATOM 0 HD2 LYS A 4 23.010 7.189 6.938 1.00 0.00 H new ATOM 0 HD3 LYS A 4 22.065 8.585 6.459 1.00 0.00 H new ATOM 0 HE2 LYS A 4 22.652 8.449 8.986 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.957 8.711 8.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 21.838 6.671 10.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 20.401 6.594 9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.829 5.913 8.615 1.00 0.00 H new ATOM 72 N ASP A 5 20.257 7.466 2.077 1.00 0.00 N ATOM 73 CA ASP A 5 19.611 7.983 0.841 1.00 0.00 C ATOM 74 C ASP A 5 19.374 6.818 -0.100 1.00 0.00 C ATOM 75 O ASP A 5 18.327 6.693 -0.705 1.00 0.00 O ATOM 76 CB ASP A 5 20.611 8.953 0.216 1.00 0.00 C ATOM 77 CG ASP A 5 20.331 10.372 0.704 1.00 0.00 C ATOM 78 OD1 ASP A 5 19.802 10.515 1.796 1.00 0.00 O ATOM 79 OD2 ASP A 5 20.683 11.303 0.000 1.00 0.00 O ATOM 0 H ASP A 5 21.234 7.730 2.203 1.00 0.00 H new ATOM 0 HA ASP A 5 18.659 8.474 1.044 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.628 8.662 0.480 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.540 8.912 -0.871 1.00 0.00 H new ATOM 85 N ILE A 6 20.337 5.950 -0.215 1.00 0.00 N ATOM 86 CA ILE A 6 20.164 4.775 -1.100 1.00 0.00 C ATOM 87 C ILE A 6 18.978 3.968 -0.583 1.00 0.00 C ATOM 88 O ILE A 6 18.099 3.591 -1.329 1.00 0.00 O ATOM 89 CB ILE A 6 21.470 3.981 -0.992 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.659 4.918 -1.229 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.494 2.874 -2.047 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.677 4.224 -2.136 1.00 0.00 C ATOM 0 H ILE A 6 21.235 6.006 0.266 1.00 0.00 H new ATOM 0 HA ILE A 6 19.966 5.037 -2.139 1.00 0.00 H new ATOM 0 HB ILE A 6 21.536 3.540 0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.319 5.846 -1.688 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.123 5.183 -0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.425 2.313 -1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.651 2.202 -1.889 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.424 3.317 -3.041 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.524 4.888 -2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 6 24.024 3.308 -1.659 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.208 3.981 -3.090 1.00 0.00 H new ATOM 104 N ILE A 7 18.932 3.730 0.697 1.00 0.00 N ATOM 105 CA ILE A 7 17.785 2.977 1.262 1.00 0.00 C ATOM 106 C ILE A 7 16.511 3.744 0.941 1.00 0.00 C ATOM 107 O ILE A 7 15.500 3.172 0.592 1.00 0.00 O ATOM 108 CB ILE A 7 18.030 2.931 2.772 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.358 2.228 3.053 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.905 2.156 3.460 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.399 1.800 4.519 1.00 0.00 C ATOM 0 H ILE A 7 19.637 4.024 1.373 1.00 0.00 H new ATOM 0 HA ILE A 7 17.687 1.970 0.857 1.00 0.00 H new ATOM 0 HB ILE A 7 18.059 3.951 3.156 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.467 1.359 2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.191 2.896 2.833 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.087 2.128 4.534 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.952 2.649 3.266 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.873 1.138 3.071 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.344 1.298 4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 7 19.308 2.679 5.157 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.574 1.117 4.722 1.00 0.00 H new ATOM 123 N ARG A 8 16.561 5.039 1.043 1.00 0.00 N ATOM 124 CA ARG A 8 15.360 5.841 0.723 1.00 0.00 C ATOM 125 C ARG A 8 14.988 5.595 -0.734 1.00 0.00 C ATOM 126 O ARG A 8 13.849 5.332 -1.062 1.00 0.00 O ATOM 127 CB ARG A 8 15.774 7.300 0.932 1.00 0.00 C ATOM 128 CG ARG A 8 14.718 8.021 1.772 1.00 0.00 C ATOM 129 CD ARG A 8 15.401 9.009 2.726 1.00 0.00 C ATOM 130 NE ARG A 8 15.903 8.178 3.857 1.00 0.00 N ATOM 131 CZ ARG A 8 15.367 8.316 5.051 1.00 0.00 C ATOM 132 NH1 ARG A 8 15.808 9.265 5.856 1.00 0.00 N ATOM 133 NH2 ARG A 8 14.381 7.518 5.427 1.00 0.00 N ATOM 0 H ARG A 8 17.380 5.573 1.333 1.00 0.00 H new ATOM 0 HA ARG A 8 14.500 5.585 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.742 7.345 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.888 7.797 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.022 8.551 1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.135 7.296 2.340 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.218 9.534 2.230 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.700 9.767 3.075 1.00 0.00 H new ATOM 0 HE ARG A 8 16.657 7.507 3.707 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.559 9.884 5.551 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.398 9.379 6.783 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.038 6.797 4.792 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.964 7.623 6.352 1.00 0.00 H new ATOM 147 N ALA A 9 15.948 5.670 -1.611 1.00 0.00 N ATOM 148 CA ALA A 9 15.657 5.431 -3.050 1.00 0.00 C ATOM 149 C ALA A 9 15.113 4.024 -3.224 1.00 0.00 C ATOM 150 O ALA A 9 14.156 3.803 -3.934 1.00 0.00 O ATOM 151 CB ALA A 9 16.997 5.567 -3.774 1.00 0.00 C ATOM 0 H ALA A 9 16.921 5.886 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 9 14.919 6.131 -3.442 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.852 5.402 -4.842 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.398 6.568 -3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.698 4.828 -3.384 1.00 0.00 H new ATOM 157 N ILE A 10 15.719 3.074 -2.579 1.00 0.00 N ATOM 158 CA ILE A 10 15.239 1.676 -2.705 1.00 0.00 C ATOM 159 C ILE A 10 13.827 1.573 -2.135 1.00 0.00 C ATOM 160 O ILE A 10 12.970 0.920 -2.690 1.00 0.00 O ATOM 161 CB ILE A 10 16.222 0.834 -1.886 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.635 1.005 -2.448 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.833 -0.645 -1.964 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.088 -0.307 -3.096 1.00 0.00 C ATOM 0 H ILE A 10 16.526 3.205 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 10 15.197 1.337 -3.740 1.00 0.00 H new ATOM 0 HB ILE A 10 16.192 1.166 -0.848 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.651 1.810 -3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.323 1.286 -1.651 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.537 -1.238 -1.379 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.827 -0.778 -1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.858 -0.973 -3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.094 -0.186 -3.497 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.088 -1.101 -2.349 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.405 -0.569 -3.904 1.00 0.00 H new ATOM 176 N ARG A 11 13.574 2.209 -1.037 1.00 0.00 N ATOM 177 CA ARG A 11 12.211 2.134 -0.457 1.00 0.00 C ATOM 178 C ARG A 11 11.219 2.742 -1.435 1.00 0.00 C ATOM 179 O ARG A 11 10.140 2.229 -1.637 1.00 0.00 O ATOM 180 CB ARG A 11 12.257 2.947 0.838 1.00 0.00 C ATOM 181 CG ARG A 11 11.706 2.100 1.986 1.00 0.00 C ATOM 182 CD ARG A 11 10.247 1.723 1.693 1.00 0.00 C ATOM 183 NE ARG A 11 9.437 2.496 2.673 1.00 0.00 N ATOM 184 CZ ARG A 11 8.701 1.855 3.553 1.00 0.00 C ATOM 185 NH1 ARG A 11 9.286 1.250 4.574 1.00 0.00 N ATOM 186 NH2 ARG A 11 7.391 1.800 3.397 1.00 0.00 N ATOM 0 H ARG A 11 14.244 2.775 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 11 11.901 1.108 -0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.281 3.251 1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.670 3.859 0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.308 1.199 2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.768 2.654 2.923 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.973 1.977 0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.087 0.651 1.809 1.00 0.00 H new ATOM 0 HE ARG A 11 9.453 3.516 2.662 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.301 1.283 4.673 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.722 0.750 5.262 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.953 2.254 2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.817 1.303 4.078 1.00 0.00 H new ATOM 200 N ARG A 12 11.576 3.833 -2.039 1.00 0.00 N ATOM 201 CA ARG A 12 10.648 4.476 -3.002 1.00 0.00 C ATOM 202 C ARG A 12 10.545 3.631 -4.271 1.00 0.00 C ATOM 203 O ARG A 12 9.475 3.435 -4.808 1.00 0.00 O ATOM 204 CB ARG A 12 11.270 5.836 -3.315 1.00 0.00 C ATOM 205 CG ARG A 12 11.366 6.667 -2.031 1.00 0.00 C ATOM 206 CD ARG A 12 12.344 7.826 -2.247 1.00 0.00 C ATOM 207 NE ARG A 12 12.244 8.155 -3.697 1.00 0.00 N ATOM 208 CZ ARG A 12 11.504 9.171 -4.083 1.00 0.00 C ATOM 209 NH1 ARG A 12 10.203 9.009 -4.248 1.00 0.00 N ATOM 210 NH2 ARG A 12 12.067 10.347 -4.287 1.00 0.00 N ATOM 0 H ARG A 12 12.469 4.308 -1.909 1.00 0.00 H new ATOM 0 HA ARG A 12 9.640 4.576 -2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.261 5.702 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.667 6.361 -4.055 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.383 7.052 -1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.703 6.042 -1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.080 8.684 -1.629 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.360 7.539 -1.977 1.00 0.00 H new ATOM 0 HE ARG A 12 12.747 7.595 -4.386 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.777 8.099 -4.076 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.625 9.794 -4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.070 10.464 -4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.499 11.139 -4.587 1.00 0.00 H new ATOM 224 N ILE A 13 11.643 3.138 -4.760 1.00 0.00 N ATOM 225 CA ILE A 13 11.581 2.318 -5.995 1.00 0.00 C ATOM 226 C ILE A 13 10.943 0.964 -5.685 1.00 0.00 C ATOM 227 O ILE A 13 10.396 0.313 -6.553 1.00 0.00 O ATOM 228 CB ILE A 13 13.034 2.159 -6.451 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.069 1.736 -7.919 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.736 1.097 -5.607 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.442 0.256 -8.012 1.00 0.00 C ATOM 0 H ILE A 13 12.574 3.266 -4.362 1.00 0.00 H new ATOM 0 HA ILE A 13 10.975 2.780 -6.774 1.00 0.00 H new ATOM 0 HB ILE A 13 13.547 3.113 -6.330 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.097 1.907 -8.382 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.793 2.340 -8.466 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.769 0.992 -5.940 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.721 1.397 -4.559 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.220 0.143 -5.719 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.467 -0.048 -9.059 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.424 0.099 -7.565 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.701 -0.340 -7.479 1.00 0.00 H new ATOM 243 N ALA A 14 11.010 0.524 -4.459 1.00 0.00 N ATOM 244 CA ALA A 14 10.408 -0.791 -4.122 1.00 0.00 C ATOM 245 C ALA A 14 8.905 -0.658 -3.934 1.00 0.00 C ATOM 246 O ALA A 14 8.197 -1.626 -4.019 1.00 0.00 O ATOM 247 CB ALA A 14 11.048 -1.231 -2.806 1.00 0.00 C ATOM 0 H ALA A 14 11.453 1.016 -3.683 1.00 0.00 H new ATOM 0 HA ALA A 14 10.581 -1.513 -4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.641 -2.197 -2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.127 -1.317 -2.937 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.834 -0.493 -2.033 1.00 0.00 H new ATOM 253 N VAL A 15 8.409 0.517 -3.660 1.00 0.00 N ATOM 254 CA VAL A 15 6.941 0.665 -3.451 1.00 0.00 C ATOM 255 C VAL A 15 6.148 -0.128 -4.510 1.00 0.00 C ATOM 256 O VAL A 15 5.293 -0.920 -4.164 1.00 0.00 O ATOM 257 CB VAL A 15 6.670 2.168 -3.550 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.176 2.437 -3.367 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.446 2.899 -2.451 1.00 0.00 C ATOM 0 H VAL A 15 8.952 1.376 -3.572 1.00 0.00 H new ATOM 0 HA VAL A 15 6.623 0.267 -2.487 1.00 0.00 H new ATOM 0 HB VAL A 15 6.988 2.525 -4.529 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.988 3.508 -3.438 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.615 1.918 -4.144 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.859 2.077 -2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.254 3.970 -2.521 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.124 2.535 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.513 2.713 -2.574 1.00 0.00 H new ATOM 269 N PRO A 16 6.445 0.090 -5.765 1.00 0.00 N ATOM 270 CA PRO A 16 5.721 -0.644 -6.829 1.00 0.00 C ATOM 271 C PRO A 16 6.100 -2.125 -6.805 1.00 0.00 C ATOM 272 O PRO A 16 5.269 -2.994 -6.982 1.00 0.00 O ATOM 273 CB PRO A 16 6.189 0.028 -8.119 1.00 0.00 C ATOM 274 CG PRO A 16 7.512 0.639 -7.778 1.00 0.00 C ATOM 275 CD PRO A 16 7.453 1.009 -6.318 1.00 0.00 C ATOM 0 HA PRO A 16 4.638 -0.609 -6.714 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.285 -0.695 -8.929 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.478 0.785 -8.450 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.323 -0.064 -7.967 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.702 1.519 -8.393 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.421 0.881 -5.833 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.163 2.051 -6.180 1.00 0.00 H new ATOM 283 N VAL A 17 7.344 -2.423 -6.581 1.00 0.00 N ATOM 284 CA VAL A 17 7.762 -3.847 -6.540 1.00 0.00 C ATOM 285 C VAL A 17 7.040 -4.549 -5.394 1.00 0.00 C ATOM 286 O VAL A 17 6.553 -5.653 -5.530 1.00 0.00 O ATOM 287 CB VAL A 17 9.275 -3.811 -6.290 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.867 -5.207 -6.489 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.934 -2.837 -7.273 1.00 0.00 C ATOM 0 H VAL A 17 8.089 -1.744 -6.425 1.00 0.00 H new ATOM 0 HA VAL A 17 7.523 -4.387 -7.456 1.00 0.00 H new ATOM 0 HB VAL A 17 9.460 -3.482 -5.268 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.942 -5.175 -6.310 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.403 -5.902 -5.789 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.679 -5.540 -7.510 1.00 0.00 H new ATOM 0 HG21 VAL A 17 11.009 -2.812 -7.095 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.743 -3.166 -8.294 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.519 -1.839 -7.130 1.00 0.00 H new ATOM 299 N VAL A 18 6.964 -3.912 -4.269 1.00 0.00 N ATOM 300 CA VAL A 18 6.280 -4.521 -3.110 1.00 0.00 C ATOM 301 C VAL A 18 4.817 -4.785 -3.466 1.00 0.00 C ATOM 302 O VAL A 18 4.310 -5.867 -3.275 1.00 0.00 O ATOM 303 CB VAL A 18 6.401 -3.472 -1.997 1.00 0.00 C ATOM 304 CG1 VAL A 18 5.750 -3.987 -0.716 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.880 -3.187 -1.722 1.00 0.00 C ATOM 0 H VAL A 18 7.352 -2.984 -4.102 1.00 0.00 H new ATOM 0 HA VAL A 18 6.709 -5.476 -2.808 1.00 0.00 H new ATOM 0 HB VAL A 18 5.898 -2.560 -2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.842 -3.234 0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.695 -4.192 -0.901 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.247 -4.904 -0.398 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.966 -2.442 -0.931 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.376 -4.106 -1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.353 -2.810 -2.629 1.00 0.00 H new ATOM 315 N SER A 19 4.135 -3.809 -3.978 1.00 0.00 N ATOM 316 CA SER A 19 2.708 -4.019 -4.329 1.00 0.00 C ATOM 317 C SER A 19 2.544 -5.157 -5.342 1.00 0.00 C ATOM 318 O SER A 19 1.500 -5.773 -5.421 1.00 0.00 O ATOM 319 CB SER A 19 2.263 -2.698 -4.937 1.00 0.00 C ATOM 320 OG SER A 19 2.696 -1.630 -4.099 1.00 0.00 O ATOM 0 H SER A 19 4.500 -2.876 -4.169 1.00 0.00 H new ATOM 0 HA SER A 19 2.115 -4.301 -3.459 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.681 -2.585 -5.937 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.178 -2.678 -5.041 1.00 0.00 H new ATOM 0 HG SER A 19 3.566 -1.303 -4.409 1.00 0.00 H new ATOM 326 N THR A 20 3.539 -5.434 -6.129 1.00 0.00 N ATOM 327 CA THR A 20 3.385 -6.517 -7.132 1.00 0.00 C ATOM 328 C THR A 20 4.054 -7.821 -6.671 1.00 0.00 C ATOM 329 O THR A 20 3.803 -8.873 -7.225 1.00 0.00 O ATOM 330 CB THR A 20 4.061 -5.963 -8.385 1.00 0.00 C ATOM 331 OG1 THR A 20 3.862 -4.551 -8.438 1.00 0.00 O ATOM 332 CG2 THR A 20 3.447 -6.617 -9.626 1.00 0.00 C ATOM 0 H THR A 20 4.444 -4.963 -6.123 1.00 0.00 H new ATOM 0 HA THR A 20 2.339 -6.776 -7.298 1.00 0.00 H new ATOM 0 HB THR A 20 5.129 -6.180 -8.355 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.621 -4.098 -8.014 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.928 -6.223 -10.521 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.595 -7.696 -9.580 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.380 -6.399 -9.662 1.00 0.00 H new ATOM 340 N LEU A 21 4.908 -7.778 -5.687 1.00 0.00 N ATOM 341 CA LEU A 21 5.572 -9.042 -5.248 1.00 0.00 C ATOM 342 C LEU A 21 5.329 -9.306 -3.766 1.00 0.00 C ATOM 343 O LEU A 21 5.206 -10.437 -3.344 1.00 0.00 O ATOM 344 CB LEU A 21 7.060 -8.830 -5.511 1.00 0.00 C ATOM 345 CG LEU A 21 7.320 -8.918 -7.017 1.00 0.00 C ATOM 346 CD1 LEU A 21 8.399 -7.908 -7.413 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.787 -10.332 -7.374 1.00 0.00 C ATOM 0 H LEU A 21 5.174 -6.938 -5.173 1.00 0.00 H new ATOM 0 HA LEU A 21 5.178 -9.905 -5.785 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.374 -7.858 -5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.646 -9.583 -4.984 1.00 0.00 H new ATOM 0 HG LEU A 21 6.400 -8.693 -7.556 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.582 -7.973 -8.486 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.065 -6.901 -7.162 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.320 -8.129 -6.874 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.972 -10.394 -8.446 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.706 -10.559 -6.833 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.016 -11.051 -7.097 1.00 0.00 H new ATOM 359 N PHE A 22 5.269 -8.287 -2.967 1.00 0.00 N ATOM 360 CA PHE A 22 5.042 -8.505 -1.524 1.00 0.00 C ATOM 361 C PHE A 22 3.616 -8.976 -1.302 1.00 0.00 C ATOM 362 O PHE A 22 2.669 -8.275 -1.596 1.00 0.00 O ATOM 363 CB PHE A 22 5.264 -7.158 -0.843 1.00 0.00 C ATOM 364 CG PHE A 22 6.460 -7.252 0.071 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.667 -7.769 -0.411 1.00 0.00 C ATOM 366 CD2 PHE A 22 6.361 -6.821 1.398 1.00 0.00 C ATOM 367 CE1 PHE A 22 8.778 -7.857 0.435 1.00 0.00 C ATOM 368 CE2 PHE A 22 7.472 -6.908 2.245 1.00 0.00 C ATOM 369 CZ PHE A 22 8.681 -7.425 1.763 1.00 0.00 C ATOM 0 H PHE A 22 5.368 -7.313 -3.252 1.00 0.00 H new ATOM 0 HA PHE A 22 5.715 -9.262 -1.120 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.424 -6.381 -1.591 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.378 -6.875 -0.274 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.741 -8.100 -1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.429 -6.422 1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.710 -8.258 0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.397 -6.576 3.270 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.539 -7.490 2.416 1.00 0.00 H new