USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 139 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -161:sc= -0.056 (180deg=-0.462) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 5 -7.484 -6.568 -1.779 1.00 0.00 N ATOM 57 CA VAL A 5 -7.249 -5.246 -2.328 1.00 0.00 C ATOM 58 C VAL A 5 -6.816 -4.295 -1.230 1.00 0.00 C ATOM 59 O VAL A 5 -5.804 -3.614 -1.360 1.00 0.00 O ATOM 60 CB VAL A 5 -8.483 -4.678 -3.046 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.230 -3.238 -3.461 1.00 0.00 C ATOM 62 CG2 VAL A 5 -8.826 -5.530 -4.253 1.00 0.00 C ATOM 0 HA VAL A 5 -6.456 -5.346 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.330 -4.696 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.111 -2.846 -3.969 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.023 -2.636 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.375 -3.199 -4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.702 -5.117 -4.753 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.983 -5.537 -4.944 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.039 -6.549 -3.930 1.00 0.00 H new ATOM 72 N LYS A 6 -7.576 -4.269 -0.142 1.00 0.00 N ATOM 73 CA LYS A 6 -7.203 -3.494 1.032 1.00 0.00 C ATOM 74 C LYS A 6 -5.785 -3.852 1.458 1.00 0.00 C ATOM 75 O LYS A 6 -5.021 -3.000 1.911 1.00 0.00 O ATOM 76 CB LYS A 6 -8.160 -3.774 2.187 1.00 0.00 C ATOM 77 CG LYS A 6 -9.587 -3.305 1.960 1.00 0.00 C ATOM 78 CD LYS A 6 -10.385 -3.389 3.250 1.00 0.00 C ATOM 79 CE LYS A 6 -11.808 -2.886 3.083 1.00 0.00 C ATOM 80 NZ LYS A 6 -12.676 -3.858 2.370 1.00 0.00 N ATOM 0 H LYS A 6 -8.456 -4.777 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.256 -2.436 0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.171 -4.847 2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.773 -3.293 3.086 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.585 -2.279 1.593 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.060 -3.917 1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.406 -4.423 3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.884 -2.805 4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.233 -2.676 4.065 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.795 -1.945 2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.636 -3.467 2.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.288 -4.040 1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.713 -4.749 2.906 1.00 0.00 H new ATOM 94 N LYS A 7 -5.452 -5.123 1.273 1.00 0.00 N ATOM 95 CA LYS A 7 -4.144 -5.661 1.614 1.00 0.00 C ATOM 96 C LYS A 7 -3.037 -4.962 0.833 1.00 0.00 C ATOM 97 O LYS A 7 -2.116 -4.398 1.427 1.00 0.00 O ATOM 98 CB LYS A 7 -4.129 -7.159 1.316 1.00 0.00 C ATOM 99 CG LYS A 7 -2.820 -7.860 1.635 1.00 0.00 C ATOM 100 CD LYS A 7 -2.861 -9.313 1.186 1.00 0.00 C ATOM 101 CE LYS A 7 -3.892 -10.114 1.966 1.00 0.00 C ATOM 102 NZ LYS A 7 -4.113 -11.464 1.383 1.00 0.00 N ATOM 0 H LYS A 7 -6.089 -5.815 0.878 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.960 -5.489 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.928 -7.636 1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.356 -7.307 0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.997 -7.345 1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.628 -7.811 2.707 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.094 -9.359 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.876 -9.762 1.317 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.564 -10.216 3.000 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.836 -9.569 1.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.823 -11.974 1.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.452 -11.368 0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.219 -11.996 1.390 1.00 0.00 H new ATOM 116 N TRP A 8 -3.127 -4.988 -0.496 1.00 0.00 N ATOM 117 CA TRP A 8 -2.094 -4.375 -1.321 1.00 0.00 C ATOM 118 C TRP A 8 -2.179 -2.866 -1.233 1.00 0.00 C ATOM 119 O TRP A 8 -1.168 -2.171 -1.332 1.00 0.00 O ATOM 120 CB TRP A 8 -2.175 -4.837 -2.786 1.00 0.00 C ATOM 121 CG TRP A 8 -3.298 -4.250 -3.599 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.457 -4.868 -3.932 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.358 -2.948 -4.203 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.236 -4.045 -4.705 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.585 -2.859 -4.880 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.499 -1.853 -4.231 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -4.971 -1.720 -5.578 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.882 -0.721 -4.924 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.109 -0.662 -5.589 1.00 0.00 C ATOM 0 H TRP A 8 -3.892 -5.420 -1.015 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.129 -4.701 -0.934 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.232 -4.594 -3.276 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.271 -5.923 -2.800 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.729 -5.869 -3.631 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.152 -4.281 -5.086 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.549 -1.888 -3.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.919 -1.674 -6.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.221 0.133 -4.952 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.381 0.237 -6.122 1.00 0.00 H new ATOM 140 N ARG A 9 -3.393 -2.367 -1.040 1.00 0.00 N ATOM 141 CA ARG A 9 -3.627 -0.939 -0.989 1.00 0.00 C ATOM 142 C ARG A 9 -2.789 -0.292 0.098 1.00 0.00 C ATOM 143 O ARG A 9 -2.046 0.661 -0.157 1.00 0.00 O ATOM 144 CB ARG A 9 -5.107 -0.630 -0.762 1.00 0.00 C ATOM 145 CG ARG A 9 -5.922 -0.555 -2.042 1.00 0.00 C ATOM 146 CD ARG A 9 -7.382 -0.252 -1.748 1.00 0.00 C ATOM 147 NE ARG A 9 -7.546 0.985 -0.986 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.722 1.567 -0.752 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.842 1.038 -1.236 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.780 2.679 -0.028 1.00 0.00 N ATOM 0 H ARG A 9 -4.230 -2.936 -0.916 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.332 -0.524 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.533 -1.397 -0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.193 0.318 -0.232 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.512 0.217 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.845 -1.499 -2.581 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.931 -0.174 -2.686 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.818 -1.081 -1.191 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.709 1.430 -0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.804 0.182 -1.790 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.739 1.488 -1.053 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.925 3.087 0.349 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.680 3.125 0.151 1.00 0.00 H new ATOM 164 N GLU A 10 -2.895 -0.828 1.303 1.00 0.00 N ATOM 165 CA GLU A 10 -2.152 -0.305 2.434 1.00 0.00 C ATOM 166 C GLU A 10 -0.677 -0.689 2.342 1.00 0.00 C ATOM 167 O GLU A 10 0.186 0.043 2.819 1.00 0.00 O ATOM 168 CB GLU A 10 -2.760 -0.800 3.740 1.00 0.00 C ATOM 169 CG GLU A 10 -2.758 -2.311 3.884 1.00 0.00 C ATOM 170 CD GLU A 10 -3.300 -2.767 5.216 1.00 0.00 C ATOM 171 OE1 GLU A 10 -4.535 -2.779 5.393 1.00 0.00 O ATOM 172 OE2 GLU A 10 -2.490 -3.112 6.100 1.00 0.00 O ATOM 0 H GLU A 10 -3.490 -1.627 1.522 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.216 0.783 2.414 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.210 -0.364 4.574 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.786 -0.439 3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.354 -2.749 3.084 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.740 -2.683 3.763 1.00 0.00 H new ATOM 179 N GLU A 11 -0.394 -1.831 1.724 1.00 0.00 N ATOM 180 CA GLU A 11 0.983 -2.276 1.542 1.00 0.00 C ATOM 181 C GLU A 11 1.746 -1.285 0.672 1.00 0.00 C ATOM 182 O GLU A 11 2.778 -0.745 1.078 1.00 0.00 O ATOM 183 CB GLU A 11 1.023 -3.664 0.901 1.00 0.00 C ATOM 184 CG GLU A 11 2.432 -4.153 0.609 1.00 0.00 C ATOM 185 CD GLU A 11 2.458 -5.500 -0.078 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.459 -6.531 0.625 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.491 -5.536 -1.328 1.00 0.00 O ATOM 0 H GLU A 11 -1.097 -2.463 1.342 1.00 0.00 H new ATOM 0 HA GLU A 11 1.456 -2.330 2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.529 -4.376 1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.453 -3.644 -0.028 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.942 -3.422 -0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.990 -4.217 1.543 1.00 0.00 H new ATOM 194 N ARG A 12 1.214 -1.038 -0.520 1.00 0.00 N ATOM 195 CA ARG A 12 1.815 -0.099 -1.456 1.00 0.00 C ATOM 196 C ARG A 12 1.815 1.307 -0.876 1.00 0.00 C ATOM 197 O ARG A 12 2.672 2.122 -1.210 1.00 0.00 O ATOM 198 CB ARG A 12 1.088 -0.121 -2.803 1.00 0.00 C ATOM 199 CG ARG A 12 1.217 -1.445 -3.537 1.00 0.00 C ATOM 200 CD ARG A 12 0.708 -1.352 -4.967 1.00 0.00 C ATOM 201 NE ARG A 12 1.520 -0.446 -5.780 1.00 0.00 N ATOM 202 CZ ARG A 12 1.299 -0.196 -7.071 1.00 0.00 C ATOM 203 NH1 ARG A 12 0.280 -0.769 -7.702 1.00 0.00 N ATOM 204 NH2 ARG A 12 2.102 0.633 -7.729 1.00 0.00 N ATOM 0 H ARG A 12 0.361 -1.480 -0.861 1.00 0.00 H new ATOM 0 HA ARG A 12 2.847 -0.407 -1.624 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.032 0.095 -2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.483 0.676 -3.434 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.261 -1.757 -3.543 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.658 -2.213 -3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.710 -2.344 -5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.326 -1.007 -4.962 1.00 0.00 H new ATOM 0 HE ARG A 12 2.305 0.024 -5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.339 -1.405 -7.199 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.117 -0.573 -8.690 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.884 1.076 -7.247 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.936 0.827 -8.717 1.00 0.00 H new ATOM 218 N LYS A 13 0.841 1.581 -0.015 1.00 0.00 N ATOM 219 CA LYS A 13 0.737 2.874 0.642 1.00 0.00 C ATOM 220 C LYS A 13 2.034 3.207 1.375 1.00 0.00 C ATOM 221 O LYS A 13 2.606 4.277 1.186 1.00 0.00 O ATOM 222 CB LYS A 13 -0.432 2.881 1.624 1.00 0.00 C ATOM 223 CG LYS A 13 -0.989 4.268 1.874 1.00 0.00 C ATOM 224 CD LYS A 13 -1.750 4.777 0.663 1.00 0.00 C ATOM 225 CE LYS A 13 -2.051 6.258 0.782 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.895 6.742 -0.342 1.00 0.00 N ATOM 0 H LYS A 13 0.109 0.919 0.244 1.00 0.00 H new ATOM 0 HA LYS A 13 0.560 3.632 -0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.226 2.241 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.106 2.451 2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.650 4.247 2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.175 4.953 2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.166 4.594 -0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.682 4.222 0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.559 6.451 1.727 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.116 6.818 0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.079 7.759 -0.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.400 6.581 -1.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.797 6.225 -0.346 1.00 0.00 H new ATOM 240 N LYS A 14 2.504 2.282 2.205 1.00 0.00 N ATOM 241 CA LYS A 14 3.780 2.457 2.883 1.00 0.00 C ATOM 242 C LYS A 14 4.921 2.501 1.879 1.00 0.00 C ATOM 243 O LYS A 14 5.857 3.284 2.024 1.00 0.00 O ATOM 244 CB LYS A 14 4.034 1.324 3.874 1.00 0.00 C ATOM 245 CG LYS A 14 3.290 1.459 5.189 1.00 0.00 C ATOM 246 CD LYS A 14 1.800 1.221 5.047 1.00 0.00 C ATOM 247 CE LYS A 14 1.098 1.347 6.387 1.00 0.00 C ATOM 248 NZ LYS A 14 -0.331 0.943 6.308 1.00 0.00 N ATOM 0 H LYS A 14 2.023 1.409 2.423 1.00 0.00 H new ATOM 0 HA LYS A 14 3.734 3.402 3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.752 0.380 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.103 1.271 4.080 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.700 0.749 5.908 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.457 2.457 5.595 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.379 1.939 4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.625 0.228 4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.610 0.728 7.124 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.165 2.378 6.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.773 1.044 7.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.826 1.550 5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.395 -0.048 6.000 1.00 0.00 H new ATOM 262 N MET A 15 4.819 1.666 0.854 1.00 0.00 N ATOM 263 CA MET A 15 5.882 1.529 -0.139 1.00 0.00 C ATOM 264 C MET A 15 6.228 2.867 -0.774 1.00 0.00 C ATOM 265 O MET A 15 7.394 3.259 -0.809 1.00 0.00 O ATOM 266 CB MET A 15 5.481 0.530 -1.227 1.00 0.00 C ATOM 267 CG MET A 15 5.393 -0.904 -0.737 1.00 0.00 C ATOM 268 SD MET A 15 6.994 -1.579 -0.249 1.00 0.00 S ATOM 269 CE MET A 15 7.824 -1.664 -1.834 1.00 0.00 C ATOM 0 H MET A 15 4.009 1.070 0.686 1.00 0.00 H new ATOM 0 HA MET A 15 6.765 1.157 0.381 1.00 0.00 H new ATOM 0 HB2 MET A 15 4.516 0.824 -1.639 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.204 0.583 -2.041 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.711 -0.951 0.112 1.00 0.00 H new ATOM 0 HG3 MET A 15 4.967 -1.526 -1.524 1.00 0.00 H new ATOM 0 HE1 MET A 15 8.666 -2.353 -1.767 1.00 0.00 H new ATOM 0 HE2 MET A 15 7.125 -2.018 -2.592 1.00 0.00 H new ATOM 0 HE3 MET A 15 8.186 -0.673 -2.109 1.00 0.00 H new ATOM 279 N TRP A 16 5.218 3.587 -1.246 1.00 0.00 N ATOM 280 CA TRP A 16 5.466 4.847 -1.926 1.00 0.00 C ATOM 281 C TRP A 16 5.849 5.930 -0.923 1.00 0.00 C ATOM 282 O TRP A 16 6.631 6.824 -1.238 1.00 0.00 O ATOM 283 CB TRP A 16 4.258 5.279 -2.776 1.00 0.00 C ATOM 284 CG TRP A 16 3.092 5.818 -1.999 1.00 0.00 C ATOM 285 CD1 TRP A 16 1.969 5.142 -1.623 1.00 0.00 C ATOM 286 CD2 TRP A 16 2.928 7.158 -1.524 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.124 5.979 -0.937 1.00 0.00 N ATOM 288 CE2 TRP A 16 1.692 7.222 -0.863 1.00 0.00 C ATOM 289 CE3 TRP A 16 3.715 8.306 -1.590 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.226 8.394 -0.273 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.253 9.466 -1.005 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.020 9.502 -0.355 1.00 0.00 C ATOM 0 H TRP A 16 4.235 3.324 -1.171 1.00 0.00 H new ATOM 0 HA TRP A 16 6.304 4.700 -2.608 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.586 6.040 -3.484 1.00 0.00 H new ATOM 0 HB3 TRP A 16 3.920 4.423 -3.361 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.773 4.101 -1.834 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.219 5.717 -0.546 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.671 8.288 -2.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.271 8.426 0.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.856 10.361 -1.051 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.686 10.426 0.093 1.00 0.00 H new ATOM 303 N LEU A 17 5.312 5.833 0.290 1.00 0.00 N ATOM 304 CA LEU A 17 5.609 6.798 1.342 1.00 0.00 C ATOM 305 C LEU A 17 7.084 6.747 1.711 1.00 0.00 C ATOM 306 O LEU A 17 7.743 7.778 1.851 1.00 0.00 O ATOM 307 CB LEU A 17 4.753 6.514 2.574 1.00 0.00 C ATOM 308 CG LEU A 17 3.329 7.066 2.518 1.00 0.00 C ATOM 309 CD1 LEU A 17 2.482 6.464 3.624 1.00 0.00 C ATOM 310 CD2 LEU A 17 3.343 8.581 2.642 1.00 0.00 C ATOM 0 H LEU A 17 4.667 5.093 0.568 1.00 0.00 H new ATOM 0 HA LEU A 17 5.377 7.796 0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.702 5.435 2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.253 6.931 3.448 1.00 0.00 H new ATOM 0 HG LEU A 17 2.894 6.795 1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.471 6.868 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.447 5.381 3.507 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.919 6.710 4.592 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.321 8.959 2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.796 8.864 3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.921 9.008 1.823 1.00 0.00 H new