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+ 144:sc= 0.355 (180deg=-1.96!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0354 USER MOD Single : A 20 THR OG1 : rot -167:sc= -1.4 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.041 3.471 3.076 1.00 0.00 N ATOM 31 CA PHE A 3 22.840 2.685 2.692 1.00 0.00 C ATOM 32 C PHE A 3 21.571 3.494 2.932 1.00 0.00 C ATOM 33 O PHE A 3 20.655 3.464 2.145 1.00 0.00 O ATOM 34 CB PHE A 3 22.860 1.462 3.604 1.00 0.00 C ATOM 35 CG PHE A 3 24.114 0.659 3.350 1.00 0.00 C ATOM 36 CD1 PHE A 3 24.560 0.447 2.039 1.00 0.00 C ATOM 37 CD2 PHE A 3 24.833 0.128 4.428 1.00 0.00 C ATOM 38 CE1 PHE A 3 25.724 -0.296 1.808 1.00 0.00 C ATOM 39 CE2 PHE A 3 25.997 -0.614 4.196 1.00 0.00 C ATOM 40 CZ PHE A 3 26.442 -0.826 2.886 1.00 0.00 C ATOM 0 HA PHE A 3 22.852 2.416 1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 3 22.821 1.774 4.648 1.00 0.00 H new ATOM 0 HB3 PHE A 3 21.979 0.846 3.422 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.006 0.856 1.207 1.00 0.00 H new ATOM 0 HD2 PHE A 3 24.489 0.291 5.439 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.068 -0.460 0.797 1.00 0.00 H new ATOM 0 HE2 PHE A 3 26.552 -1.023 5.028 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.340 -1.399 2.707 1.00 0.00 H new ATOM 50 N LYS A 4 21.507 4.197 4.028 1.00 0.00 N ATOM 51 CA LYS A 4 20.286 4.997 4.338 1.00 0.00 C ATOM 52 C LYS A 4 19.839 5.810 3.121 1.00 0.00 C ATOM 53 O LYS A 4 18.662 5.955 2.859 1.00 0.00 O ATOM 54 CB LYS A 4 20.686 5.935 5.473 1.00 0.00 C ATOM 55 CG LYS A 4 21.862 6.804 5.029 1.00 0.00 C ATOM 56 CD LYS A 4 22.519 7.429 6.253 1.00 0.00 C ATOM 57 CE LYS A 4 23.312 8.673 5.829 1.00 0.00 C ATOM 58 NZ LYS A 4 22.342 9.531 5.089 1.00 0.00 N ATOM 0 H LYS A 4 22.249 4.253 4.725 1.00 0.00 H new ATOM 0 HA LYS A 4 19.452 4.351 4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 4 19.841 6.564 5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.960 5.358 6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 4 22.587 6.202 4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.517 7.584 4.350 1.00 0.00 H new ATOM 0 HD2 LYS A 4 21.761 7.701 6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 4 23.182 6.708 6.731 1.00 0.00 H new ATOM 0 HE2 LYS A 4 23.716 9.195 6.696 1.00 0.00 H new ATOM 0 HE3 LYS A 4 24.158 8.403 5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.539 10.532 5.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.436 9.359 4.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.374 9.301 5.391 1.00 0.00 H new ATOM 72 N ASP A 5 20.764 6.353 2.382 1.00 0.00 N ATOM 73 CA ASP A 5 20.374 7.161 1.198 1.00 0.00 C ATOM 74 C ASP A 5 19.811 6.246 0.128 1.00 0.00 C ATOM 75 O ASP A 5 18.842 6.569 -0.534 1.00 0.00 O ATOM 76 CB ASP A 5 21.657 7.831 0.711 1.00 0.00 C ATOM 77 CG ASP A 5 21.787 9.197 1.379 1.00 0.00 C ATOM 78 OD1 ASP A 5 22.098 9.230 2.561 1.00 0.00 O ATOM 79 OD2 ASP A 5 21.541 10.186 0.710 1.00 0.00 O ATOM 0 H ASP A 5 21.767 6.272 2.546 1.00 0.00 H new ATOM 0 HA ASP A 5 19.610 7.901 1.436 1.00 0.00 H new ATOM 0 HB2 ASP A 5 22.520 7.211 0.951 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.636 7.942 -0.373 1.00 0.00 H new ATOM 85 N ILE A 6 20.397 5.100 -0.038 1.00 0.00 N ATOM 86 CA ILE A 6 19.880 4.154 -1.053 1.00 0.00 C ATOM 87 C ILE A 6 18.517 3.650 -0.593 1.00 0.00 C ATOM 88 O ILE A 6 17.599 3.519 -1.373 1.00 0.00 O ATOM 89 CB ILE A 6 20.897 3.010 -1.105 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.316 3.581 -1.146 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.662 2.167 -2.361 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.098 2.911 -2.278 1.00 0.00 C ATOM 0 H ILE A 6 21.211 4.778 0.485 1.00 0.00 H new ATOM 0 HA ILE A 6 19.757 4.607 -2.037 1.00 0.00 H new ATOM 0 HB ILE A 6 20.777 2.389 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.282 4.659 -1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.816 3.411 -0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.387 1.354 -2.395 1.00 0.00 H new ATOM 0 HG22 ILE A 6 19.654 1.753 -2.338 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.777 2.793 -3.246 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.110 3.315 -2.310 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.142 1.836 -2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.600 3.104 -3.228 1.00 0.00 H new ATOM 104 N ILE A 7 18.378 3.376 0.673 1.00 0.00 N ATOM 105 CA ILE A 7 17.073 2.890 1.186 1.00 0.00 C ATOM 106 C ILE A 7 15.988 3.897 0.827 1.00 0.00 C ATOM 107 O ILE A 7 14.905 3.534 0.422 1.00 0.00 O ATOM 108 CB ILE A 7 17.245 2.793 2.703 1.00 0.00 C ATOM 109 CG1 ILE A 7 18.401 1.847 3.027 1.00 0.00 C ATOM 110 CG2 ILE A 7 15.964 2.246 3.336 1.00 0.00 C ATOM 111 CD1 ILE A 7 17.860 0.628 3.775 1.00 0.00 C ATOM 0 H ILE A 7 19.114 3.468 1.374 1.00 0.00 H new ATOM 0 HA ILE A 7 16.783 1.930 0.760 1.00 0.00 H new ATOM 0 HB ILE A 7 17.455 3.786 3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.898 1.534 2.109 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.147 2.360 3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.092 2.179 4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.133 2.914 3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 7 15.754 1.255 2.933 1.00 0.00 H new ATOM 0 HD11 ILE A 7 18.681 -0.050 4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 7 17.382 0.951 4.700 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.130 0.112 3.151 1.00 0.00 H new ATOM 123 N ARG A 8 16.267 5.160 0.969 1.00 0.00 N ATOM 124 CA ARG A 8 15.239 6.175 0.624 1.00 0.00 C ATOM 125 C ARG A 8 14.878 6.029 -0.853 1.00 0.00 C ATOM 126 O ARG A 8 13.717 6.022 -1.228 1.00 0.00 O ATOM 127 CB ARG A 8 15.901 7.531 0.905 1.00 0.00 C ATOM 128 CG ARG A 8 15.380 8.588 -0.072 1.00 0.00 C ATOM 129 CD ARG A 8 16.466 8.901 -1.108 1.00 0.00 C ATOM 130 NE ARG A 8 17.125 10.141 -0.619 1.00 0.00 N ATOM 131 CZ ARG A 8 18.347 10.084 -0.140 1.00 0.00 C ATOM 132 NH1 ARG A 8 19.362 9.888 -0.958 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.553 10.206 1.157 1.00 0.00 N ATOM 0 H ARG A 8 17.155 5.531 1.306 1.00 0.00 H new ATOM 0 HA ARG A 8 14.318 6.067 1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.694 7.839 1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.983 7.441 0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.480 8.227 -0.570 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.104 9.494 0.468 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.180 8.082 -1.190 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.035 9.048 -2.098 1.00 0.00 H new ATOM 0 HE ARG A 8 16.630 11.032 -0.655 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.197 9.781 -1.959 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.312 9.843 -0.590 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.764 10.345 1.788 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.502 10.162 1.529 1.00 0.00 H new ATOM 147 N ALA A 9 15.862 5.905 -1.696 1.00 0.00 N ATOM 148 CA ALA A 9 15.569 5.753 -3.144 1.00 0.00 C ATOM 149 C ALA A 9 14.824 4.448 -3.366 1.00 0.00 C ATOM 150 O ALA A 9 13.868 4.381 -4.113 1.00 0.00 O ATOM 151 CB ALA A 9 16.928 5.709 -3.842 1.00 0.00 C ATOM 0 H ALA A 9 16.851 5.902 -1.446 1.00 0.00 H new ATOM 0 HA ALA A 9 14.953 6.565 -3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.782 5.598 -4.916 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.469 6.634 -3.643 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.504 4.864 -3.465 1.00 0.00 H new ATOM 157 N ILE A 10 15.256 3.411 -2.718 1.00 0.00 N ATOM 158 CA ILE A 10 14.577 2.107 -2.885 1.00 0.00 C ATOM 159 C ILE A 10 13.159 2.202 -2.336 1.00 0.00 C ATOM 160 O ILE A 10 12.240 1.631 -2.876 1.00 0.00 O ATOM 161 CB ILE A 10 15.410 1.106 -2.084 1.00 0.00 C ATOM 162 CG1 ILE A 10 16.834 1.059 -2.644 1.00 0.00 C ATOM 163 CG2 ILE A 10 14.787 -0.287 -2.194 1.00 0.00 C ATOM 164 CD1 ILE A 10 17.009 -0.214 -3.473 1.00 0.00 C ATOM 0 H ILE A 10 16.051 3.411 -2.079 1.00 0.00 H new ATOM 0 HA ILE A 10 14.501 1.804 -3.929 1.00 0.00 H new ATOM 0 HB ILE A 10 15.434 1.417 -1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.024 1.937 -3.261 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.558 1.079 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.383 -0.998 -1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.772 -0.264 -1.799 1.00 0.00 H new ATOM 0 HG23 ILE A 10 14.762 -0.593 -3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.022 -0.251 -3.874 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.836 -1.086 -2.842 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.294 -0.214 -4.295 1.00 0.00 H new ATOM 176 N ARG A 11 12.968 2.918 -1.272 1.00 0.00 N ATOM 177 CA ARG A 11 11.598 3.036 -0.717 1.00 0.00 C ATOM 178 C ARG A 11 10.678 3.621 -1.779 1.00 0.00 C ATOM 179 O ARG A 11 9.513 3.293 -1.850 1.00 0.00 O ATOM 180 CB ARG A 11 11.706 3.985 0.478 1.00 0.00 C ATOM 181 CG ARG A 11 10.965 3.384 1.673 1.00 0.00 C ATOM 182 CD ARG A 11 9.484 3.190 1.315 1.00 0.00 C ATOM 183 NE ARG A 11 8.726 3.795 2.444 1.00 0.00 N ATOM 184 CZ ARG A 11 8.035 4.895 2.247 1.00 0.00 C ATOM 185 NH1 ARG A 11 6.832 4.820 1.708 1.00 0.00 N ATOM 186 NH2 ARG A 11 8.559 6.063 2.570 1.00 0.00 N ATOM 0 H ARG A 11 13.694 3.424 -0.765 1.00 0.00 H new ATOM 0 HA ARG A 11 11.191 2.071 -0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.753 4.151 0.731 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.282 4.957 0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.412 2.428 1.948 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.058 4.040 2.539 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.240 3.678 0.371 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.242 2.133 1.200 1.00 0.00 H new ATOM 0 HE ARG A 11 8.743 3.358 3.366 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.445 3.913 1.448 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.289 5.669 1.552 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.496 6.108 2.970 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.027 6.920 2.419 1.00 0.00 H new ATOM 200 N ARG A 12 11.187 4.487 -2.601 1.00 0.00 N ATOM 201 CA ARG A 12 10.327 5.084 -3.654 1.00 0.00 C ATOM 202 C ARG A 12 10.274 4.163 -4.869 1.00 0.00 C ATOM 203 O ARG A 12 9.221 3.898 -5.409 1.00 0.00 O ATOM 204 CB ARG A 12 10.990 6.417 -4.015 1.00 0.00 C ATOM 205 CG ARG A 12 10.667 6.783 -5.468 1.00 0.00 C ATOM 206 CD ARG A 12 10.441 8.294 -5.585 1.00 0.00 C ATOM 207 NE ARG A 12 9.424 8.619 -4.548 1.00 0.00 N ATOM 208 CZ ARG A 12 9.333 9.849 -4.096 1.00 0.00 C ATOM 209 NH1 ARG A 12 10.158 10.260 -3.150 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.429 10.668 -4.604 1.00 0.00 N ATOM 0 H ARG A 12 12.155 4.807 -2.591 1.00 0.00 H new ATOM 0 HA ARG A 12 9.301 5.226 -3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.637 7.202 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.069 6.345 -3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.485 6.477 -6.120 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.778 6.246 -5.799 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.366 8.845 -5.415 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.088 8.563 -6.580 1.00 0.00 H new ATOM 0 HE ARG A 12 8.803 7.893 -4.191 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.861 9.623 -2.774 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.092 11.214 -2.795 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.806 10.344 -5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.354 11.624 -4.256 1.00 0.00 H new ATOM 224 N ILE A 13 11.394 3.681 -5.314 1.00 0.00 N ATOM 225 CA ILE A 13 11.379 2.793 -6.504 1.00 0.00 C ATOM 226 C ILE A 13 10.697 1.467 -6.164 1.00 0.00 C ATOM 227 O ILE A 13 10.173 0.789 -7.026 1.00 0.00 O ATOM 228 CB ILE A 13 12.851 2.576 -6.858 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.957 2.001 -8.269 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.487 1.597 -5.876 1.00 0.00 C ATOM 231 CD1 ILE A 13 12.593 3.078 -9.289 1.00 0.00 C ATOM 0 H ILE A 13 12.313 3.861 -4.910 1.00 0.00 H new ATOM 0 HA ILE A 13 10.825 3.225 -7.337 1.00 0.00 H new ATOM 0 HB ILE A 13 13.371 3.533 -6.805 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.970 1.641 -8.451 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.290 1.145 -8.375 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.535 1.449 -6.137 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.418 1.999 -4.865 1.00 0.00 H new ATOM 0 HG23 ILE A 13 12.963 0.642 -5.923 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.669 2.666 -10.295 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.572 3.417 -9.112 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.278 3.920 -9.189 1.00 0.00 H new ATOM 243 N ALA A 14 10.716 1.077 -4.924 1.00 0.00 N ATOM 244 CA ALA A 14 10.089 -0.216 -4.552 1.00 0.00 C ATOM 245 C ALA A 14 8.591 -0.070 -4.343 1.00 0.00 C ATOM 246 O ALA A 14 7.914 -1.052 -4.222 1.00 0.00 O ATOM 247 CB ALA A 14 10.737 -0.646 -3.236 1.00 0.00 C ATOM 0 H ALA A 14 11.137 1.596 -4.154 1.00 0.00 H new ATOM 0 HA ALA A 14 10.237 -0.946 -5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.311 -1.596 -2.914 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.811 -0.760 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.551 0.111 -2.474 1.00 0.00 H new ATOM 253 N VAL A 15 8.059 1.120 -4.275 1.00 0.00 N ATOM 254 CA VAL A 15 6.589 1.236 -4.051 1.00 0.00 C ATOM 255 C VAL A 15 5.831 0.228 -4.934 1.00 0.00 C ATOM 256 O VAL A 15 5.034 -0.542 -4.435 1.00 0.00 O ATOM 257 CB VAL A 15 6.230 2.685 -4.396 1.00 0.00 C ATOM 258 CG1 VAL A 15 4.719 2.885 -4.283 1.00 0.00 C ATOM 259 CG2 VAL A 15 6.931 3.628 -3.416 1.00 0.00 C ATOM 0 H VAL A 15 8.566 2.001 -4.363 1.00 0.00 H new ATOM 0 HA VAL A 15 6.309 1.005 -3.023 1.00 0.00 H new ATOM 0 HB VAL A 15 6.551 2.900 -5.415 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.469 3.917 -4.529 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.210 2.213 -4.975 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.398 2.667 -3.264 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.677 4.660 -3.659 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.606 3.404 -2.400 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.010 3.493 -3.490 1.00 0.00 H new ATOM 269 N PRO A 16 6.102 0.234 -6.214 1.00 0.00 N ATOM 270 CA PRO A 16 5.421 -0.726 -7.112 1.00 0.00 C ATOM 271 C PRO A 16 5.962 -2.140 -6.877 1.00 0.00 C ATOM 272 O PRO A 16 5.213 -3.096 -6.800 1.00 0.00 O ATOM 273 CB PRO A 16 5.775 -0.230 -8.511 1.00 0.00 C ATOM 274 CG PRO A 16 7.048 0.540 -8.341 1.00 0.00 C ATOM 275 CD PRO A 16 7.034 1.107 -6.944 1.00 0.00 C ATOM 0 HA PRO A 16 4.344 -0.778 -6.950 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.907 -1.062 -9.203 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.984 0.400 -8.918 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.913 -0.107 -8.486 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.119 1.337 -9.081 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.028 1.092 -6.497 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.698 2.144 -6.938 1.00 0.00 H new ATOM 283 N VAL A 17 7.256 -2.271 -6.761 1.00 0.00 N ATOM 284 CA VAL A 17 7.858 -3.615 -6.532 1.00 0.00 C ATOM 285 C VAL A 17 7.279 -4.229 -5.259 1.00 0.00 C ATOM 286 O VAL A 17 7.106 -5.425 -5.157 1.00 0.00 O ATOM 287 CB VAL A 17 9.362 -3.363 -6.381 1.00 0.00 C ATOM 288 CG1 VAL A 17 10.115 -4.693 -6.425 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.852 -2.470 -7.526 1.00 0.00 C ATOM 0 H VAL A 17 7.924 -1.502 -6.815 1.00 0.00 H new ATOM 0 HA VAL A 17 7.650 -4.310 -7.346 1.00 0.00 H new ATOM 0 HB VAL A 17 9.547 -2.870 -5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.184 -4.510 -6.317 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.773 -5.332 -5.611 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.926 -5.187 -7.378 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.922 -2.292 -7.416 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.662 -2.963 -8.479 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.321 -1.518 -7.498 1.00 0.00 H new ATOM 299 N VAL A 18 6.968 -3.426 -4.290 1.00 0.00 N ATOM 300 CA VAL A 18 6.390 -3.971 -3.047 1.00 0.00 C ATOM 301 C VAL A 18 5.060 -4.628 -3.403 1.00 0.00 C ATOM 302 O VAL A 18 4.775 -5.734 -3.009 1.00 0.00 O ATOM 303 CB VAL A 18 6.201 -2.751 -2.138 1.00 0.00 C ATOM 304 CG1 VAL A 18 5.451 -3.148 -0.870 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.570 -2.191 -1.750 1.00 0.00 C ATOM 0 H VAL A 18 7.090 -2.414 -4.308 1.00 0.00 H new ATOM 0 HA VAL A 18 7.007 -4.722 -2.553 1.00 0.00 H new ATOM 0 HB VAL A 18 5.625 -1.997 -2.675 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.324 -2.272 -0.233 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.473 -3.549 -1.136 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.020 -3.907 -0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.438 -1.323 -1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.139 -2.955 -1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.110 -1.895 -2.649 1.00 0.00 H new ATOM 315 N SER A 19 4.257 -3.963 -4.169 1.00 0.00 N ATOM 316 CA SER A 19 2.962 -4.560 -4.565 1.00 0.00 C ATOM 317 C SER A 19 3.192 -5.861 -5.341 1.00 0.00 C ATOM 318 O SER A 19 2.333 -6.716 -5.394 1.00 0.00 O ATOM 319 CB SER A 19 2.323 -3.505 -5.458 1.00 0.00 C ATOM 320 OG SER A 19 2.400 -2.239 -4.809 1.00 0.00 O ATOM 0 H SER A 19 4.440 -3.030 -4.539 1.00 0.00 H new ATOM 0 HA SER A 19 2.335 -4.816 -3.711 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.834 -3.467 -6.420 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.283 -3.762 -5.659 1.00 0.00 H new ATOM 0 HG SER A 19 1.992 -1.554 -5.379 1.00 0.00 H new ATOM 326 N THR A 20 4.324 -6.017 -5.961 1.00 0.00 N ATOM 327 CA THR A 20 4.562 -7.260 -6.733 1.00 0.00 C ATOM 328 C THR A 20 5.333 -8.299 -5.904 1.00 0.00 C ATOM 329 O THR A 20 5.226 -9.487 -6.135 1.00 0.00 O ATOM 330 CB THR A 20 5.393 -6.797 -7.925 1.00 0.00 C ATOM 331 OG1 THR A 20 5.787 -5.442 -7.720 1.00 0.00 O ATOM 332 CG2 THR A 20 4.562 -6.909 -9.204 1.00 0.00 C ATOM 0 H THR A 20 5.089 -5.342 -5.966 1.00 0.00 H new ATOM 0 HA THR A 20 3.633 -7.749 -7.025 1.00 0.00 H new ATOM 0 HB THR A 20 6.280 -7.423 -8.022 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.139 -5.073 -8.557 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.157 -6.578 -10.055 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.262 -7.946 -9.353 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.674 -6.283 -9.117 1.00 0.00 H new ATOM 340 N LEU A 21 6.131 -7.871 -4.968 1.00 0.00 N ATOM 341 CA LEU A 21 6.922 -8.854 -4.173 1.00 0.00 C ATOM 342 C LEU A 21 6.366 -9.022 -2.760 1.00 0.00 C ATOM 343 O LEU A 21 6.465 -10.081 -2.177 1.00 0.00 O ATOM 344 CB LEU A 21 8.336 -8.277 -4.108 1.00 0.00 C ATOM 345 CG LEU A 21 8.898 -8.123 -5.526 1.00 0.00 C ATOM 346 CD1 LEU A 21 10.396 -7.819 -5.452 1.00 0.00 C ATOM 347 CD2 LEU A 21 8.685 -9.422 -6.307 1.00 0.00 C ATOM 0 H LEU A 21 6.271 -6.892 -4.719 1.00 0.00 H new ATOM 0 HA LEU A 21 6.889 -9.841 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.322 -7.310 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.980 -8.932 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 21 8.383 -7.306 -6.030 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.795 -7.710 -6.460 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.553 -6.894 -4.897 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.909 -8.637 -4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.085 -9.310 -7.315 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.199 -10.239 -5.801 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.619 -9.643 -6.362 1.00 0.00 H new ATOM 359 N PHE A 22 5.806 -8.000 -2.189 1.00 0.00 N ATOM 360 CA PHE A 22 5.277 -8.140 -0.809 1.00 0.00 C ATOM 361 C PHE A 22 3.962 -8.901 -0.840 1.00 0.00 C ATOM 362 O PHE A 22 2.966 -8.409 -1.333 1.00 0.00 O ATOM 363 CB PHE A 22 5.051 -6.724 -0.280 1.00 0.00 C ATOM 364 CG PHE A 22 6.339 -6.184 0.292 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.517 -6.223 -0.466 1.00 0.00 C ATOM 366 CD2 PHE A 22 6.358 -5.645 1.583 1.00 0.00 C ATOM 367 CE1 PHE A 22 8.710 -5.724 0.067 1.00 0.00 C ATOM 368 CE2 PHE A 22 7.552 -5.144 2.116 1.00 0.00 C ATOM 369 CZ PHE A 22 8.727 -5.184 1.358 1.00 0.00 C ATOM 0 H PHE A 22 5.691 -7.079 -2.613 1.00 0.00 H new ATOM 0 HA PHE A 22 5.970 -8.689 -0.172 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.699 -6.077 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.276 -6.731 0.486 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.504 -6.639 -1.463 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.451 -5.615 2.169 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.618 -5.755 -0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.566 -4.727 3.112 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.648 -4.798 1.769 1.00 0.00 H new