USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 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+ 178:sc= 0 (180deg=-0.00245) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0592) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= 1.29 (180deg=1) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 5 -7.731 -6.715 -1.132 1.00 0.00 N ATOM 57 CA VAL A 5 -7.450 -5.467 -1.818 1.00 0.00 C ATOM 58 C VAL A 5 -6.887 -4.432 -0.857 1.00 0.00 C ATOM 59 O VAL A 5 -5.885 -3.784 -1.154 1.00 0.00 O ATOM 60 CB VAL A 5 -8.703 -4.908 -2.510 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.428 -3.523 -3.064 1.00 0.00 C ATOM 62 CG2 VAL A 5 -9.146 -5.849 -3.613 1.00 0.00 C ATOM 0 HA VAL A 5 -6.704 -5.683 -2.583 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.506 -4.827 -1.778 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.325 -3.141 -3.551 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.145 -2.855 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.616 -3.576 -3.789 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.035 -5.447 -4.099 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.346 -5.952 -4.346 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.376 -6.826 -3.187 1.00 0.00 H new ATOM 72 N LYS A 6 -7.526 -4.295 0.297 1.00 0.00 N ATOM 73 CA LYS A 6 -7.049 -3.388 1.333 1.00 0.00 C ATOM 74 C LYS A 6 -5.597 -3.692 1.672 1.00 0.00 C ATOM 75 O LYS A 6 -4.812 -2.792 1.970 1.00 0.00 O ATOM 76 CB LYS A 6 -7.897 -3.522 2.596 1.00 0.00 C ATOM 77 CG LYS A 6 -9.334 -3.055 2.446 1.00 0.00 C ATOM 78 CD LYS A 6 -10.027 -2.989 3.798 1.00 0.00 C ATOM 79 CE LYS A 6 -11.490 -2.599 3.673 1.00 0.00 C ATOM 80 NZ LYS A 6 -12.320 -3.704 3.130 1.00 0.00 N ATOM 0 H LYS A 6 -8.378 -4.801 0.540 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.129 -2.369 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.899 -4.567 2.907 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.425 -2.952 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.354 -2.073 1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.875 -3.735 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.952 -3.958 4.291 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.513 -2.268 4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.871 -2.307 4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.578 -1.728 3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.315 -3.405 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.995 -3.943 2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.231 -4.539 3.744 1.00 0.00 H new ATOM 94 N LYS A 7 -5.253 -4.969 1.599 1.00 0.00 N ATOM 95 CA LYS A 7 -3.917 -5.427 1.932 1.00 0.00 C ATOM 96 C LYS A 7 -2.889 -4.875 0.951 1.00 0.00 C ATOM 97 O LYS A 7 -1.920 -4.229 1.358 1.00 0.00 O ATOM 98 CB LYS A 7 -3.872 -6.956 1.936 1.00 0.00 C ATOM 99 CG LYS A 7 -2.519 -7.529 2.327 1.00 0.00 C ATOM 100 CD LYS A 7 -2.546 -9.050 2.378 1.00 0.00 C ATOM 101 CE LYS A 7 -3.452 -9.556 3.492 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.408 -11.037 3.625 1.00 0.00 N ATOM 0 H LYS A 7 -5.889 -5.711 1.309 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.669 -5.059 2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.628 -7.331 2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.138 -7.321 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.765 -7.202 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.225 -7.137 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.892 -9.441 1.421 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.535 -9.428 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.154 -9.099 4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.477 -9.241 3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.040 -11.335 4.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.718 -11.475 2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.436 -11.338 3.839 1.00 0.00 H new ATOM 116 N TRP A 8 -3.103 -5.115 -0.341 1.00 0.00 N ATOM 117 CA TRP A 8 -2.140 -4.688 -1.344 1.00 0.00 C ATOM 118 C TRP A 8 -2.191 -3.184 -1.531 1.00 0.00 C ATOM 119 O TRP A 8 -1.175 -2.558 -1.835 1.00 0.00 O ATOM 120 CB TRP A 8 -2.354 -5.405 -2.684 1.00 0.00 C ATOM 121 CG TRP A 8 -3.533 -4.945 -3.487 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.734 -5.564 -3.580 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.615 -3.789 -4.330 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.563 -4.875 -4.428 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.899 -3.777 -4.897 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.731 -2.765 -4.652 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -5.316 -2.782 -5.772 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -3.146 -1.773 -5.520 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.430 -1.788 -6.071 1.00 0.00 C ATOM 0 H TRP A 8 -3.923 -5.596 -0.711 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.150 -4.962 -0.980 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.456 -5.281 -3.289 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.464 -6.472 -2.491 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.001 -6.472 -3.060 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.518 -5.139 -4.669 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.737 -2.745 -4.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -6.307 -2.795 -6.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.467 -0.973 -5.777 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.727 -0.999 -6.746 1.00 0.00 H new ATOM 140 N ARG A 9 -3.379 -2.611 -1.350 1.00 0.00 N ATOM 141 CA ARG A 9 -3.572 -1.188 -1.556 1.00 0.00 C ATOM 142 C ARG A 9 -2.604 -0.385 -0.712 1.00 0.00 C ATOM 143 O ARG A 9 -1.853 0.443 -1.225 1.00 0.00 O ATOM 144 CB ARG A 9 -5.003 -0.760 -1.236 1.00 0.00 C ATOM 145 CG ARG A 9 -5.946 -0.822 -2.424 1.00 0.00 C ATOM 146 CD ARG A 9 -7.311 -0.255 -2.067 1.00 0.00 C ATOM 147 NE ARG A 9 -8.188 -0.143 -3.232 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.372 0.464 -3.213 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.836 0.996 -2.090 1.00 0.00 N ATOM 150 NH2 ARG A 9 -10.095 0.541 -4.320 1.00 0.00 N ATOM 0 H ARG A 9 -4.218 -3.114 -1.061 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.381 -0.990 -2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.393 -1.397 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.989 0.259 -0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.523 -0.262 -3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.053 -1.855 -2.755 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.783 -0.893 -1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.186 0.728 -1.613 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.874 -0.554 -4.111 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.284 0.941 -1.234 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.744 1.460 -2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.744 0.135 -5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.003 1.006 -4.305 1.00 0.00 H new ATOM 164 N GLU A 10 -2.609 -0.659 0.580 1.00 0.00 N ATOM 165 CA GLU A 10 -1.754 0.054 1.503 1.00 0.00 C ATOM 166 C GLU A 10 -0.307 -0.395 1.349 1.00 0.00 C ATOM 167 O GLU A 10 0.610 0.390 1.559 1.00 0.00 O ATOM 168 CB GLU A 10 -2.239 -0.145 2.935 1.00 0.00 C ATOM 169 CG GLU A 10 -2.205 -1.589 3.398 1.00 0.00 C ATOM 170 CD GLU A 10 -2.678 -1.756 4.823 1.00 0.00 C ATOM 171 OE1 GLU A 10 -3.905 -1.733 5.050 1.00 0.00 O ATOM 172 OE2 GLU A 10 -1.829 -1.914 5.725 1.00 0.00 O ATOM 0 H GLU A 10 -3.198 -1.372 1.011 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.801 1.118 1.272 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.623 0.456 3.604 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.259 0.230 3.019 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.830 -2.192 2.739 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.188 -1.971 3.310 1.00 0.00 H new ATOM 179 N GLU A 11 -0.109 -1.652 0.960 1.00 0.00 N ATOM 180 CA GLU A 11 1.231 -2.183 0.735 1.00 0.00 C ATOM 181 C GLU A 11 1.952 -1.366 -0.329 1.00 0.00 C ATOM 182 O GLU A 11 3.067 -0.889 -0.115 1.00 0.00 O ATOM 183 CB GLU A 11 1.163 -3.648 0.302 1.00 0.00 C ATOM 184 CG GLU A 11 2.520 -4.252 -0.023 1.00 0.00 C ATOM 185 CD GLU A 11 2.425 -5.701 -0.446 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.370 -6.580 0.439 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.405 -5.969 -1.663 1.00 0.00 O ATOM 0 H GLU A 11 -0.860 -2.321 0.794 1.00 0.00 H new ATOM 0 HA GLU A 11 1.785 -2.118 1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.696 -4.231 1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.520 -3.729 -0.574 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.989 -3.675 -0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.167 -4.174 0.851 1.00 0.00 H new ATOM 194 N ARG A 12 1.289 -1.192 -1.466 1.00 0.00 N ATOM 195 CA ARG A 12 1.840 -0.415 -2.564 1.00 0.00 C ATOM 196 C ARG A 12 1.959 1.055 -2.185 1.00 0.00 C ATOM 197 O ARG A 12 2.875 1.747 -2.630 1.00 0.00 O ATOM 198 CB ARG A 12 0.977 -0.577 -3.814 1.00 0.00 C ATOM 199 CG ARG A 12 1.200 -1.894 -4.541 1.00 0.00 C ATOM 200 CD ARG A 12 0.375 -1.972 -5.814 1.00 0.00 C ATOM 201 NE ARG A 12 0.623 -0.837 -6.702 1.00 0.00 N ATOM 202 CZ ARG A 12 -0.044 -0.619 -7.836 1.00 0.00 C ATOM 203 NH1 ARG A 12 -0.958 -1.489 -8.249 1.00 0.00 N ATOM 204 NH2 ARG A 12 0.212 0.464 -8.559 1.00 0.00 N ATOM 0 H ARG A 12 0.364 -1.582 -1.650 1.00 0.00 H new ATOM 0 HA ARG A 12 2.841 -0.790 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.073 -0.500 -3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.185 0.246 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.257 -2.003 -4.784 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.937 -2.723 -3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.606 -2.899 -6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.684 -2.006 -5.557 1.00 0.00 H new ATOM 0 HE ARG A 12 1.350 -0.172 -6.438 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.151 -2.326 -7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.467 -1.321 -9.117 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.919 1.130 -8.247 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.298 0.631 -9.426 1.00 0.00 H new ATOM 218 N LYS A 13 1.043 1.526 -1.349 1.00 0.00 N ATOM 219 CA LYS A 13 1.093 2.889 -0.861 1.00 0.00 C ATOM 220 C LYS A 13 2.332 3.114 -0.002 1.00 0.00 C ATOM 221 O LYS A 13 3.068 4.079 -0.200 1.00 0.00 O ATOM 222 CB LYS A 13 -0.172 3.210 -0.068 1.00 0.00 C ATOM 223 CG LYS A 13 -1.393 3.454 -0.942 1.00 0.00 C ATOM 224 CD LYS A 13 -1.096 4.489 -2.006 1.00 0.00 C ATOM 225 CE LYS A 13 -2.335 4.938 -2.753 1.00 0.00 C ATOM 226 NZ LYS A 13 -3.104 3.794 -3.316 1.00 0.00 N ATOM 0 H LYS A 13 0.257 0.980 -0.997 1.00 0.00 H new ATOM 0 HA LYS A 13 1.151 3.559 -1.719 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.382 2.386 0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.008 4.093 0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.701 2.520 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.226 3.790 -0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.624 5.355 -1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.379 4.077 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.976 5.507 -2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.045 5.610 -3.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.852 4.153 -3.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.464 3.179 -3.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.533 3.249 -2.541 1.00 0.00 H new ATOM 240 N LYS A 14 2.571 2.199 0.926 1.00 0.00 N ATOM 241 CA LYS A 14 3.729 2.277 1.811 1.00 0.00 C ATOM 242 C LYS A 14 5.016 2.294 1.001 1.00 0.00 C ATOM 243 O LYS A 14 5.978 2.970 1.361 1.00 0.00 O ATOM 244 CB LYS A 14 3.748 1.090 2.776 1.00 0.00 C ATOM 245 CG LYS A 14 2.550 1.035 3.704 1.00 0.00 C ATOM 246 CD LYS A 14 2.417 -0.333 4.349 1.00 0.00 C ATOM 247 CE LYS A 14 1.104 -0.466 5.099 1.00 0.00 C ATOM 248 NZ LYS A 14 0.874 -1.854 5.589 1.00 0.00 N ATOM 0 H LYS A 14 1.975 1.387 1.088 1.00 0.00 H new ATOM 0 HA LYS A 14 3.655 3.201 2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.792 0.166 2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.658 1.135 3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.651 1.796 4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.643 1.266 3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.480 -1.106 3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.248 -0.496 5.035 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.099 0.222 5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.283 -0.173 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.136 -1.985 5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.165 -2.533 4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.432 -2.014 6.452 1.00 0.00 H new ATOM 262 N MET A 15 5.011 1.566 -0.111 1.00 0.00 N ATOM 263 CA MET A 15 6.192 1.453 -0.952 1.00 0.00 C ATOM 264 C MET A 15 6.652 2.817 -1.443 1.00 0.00 C ATOM 265 O MET A 15 7.817 3.177 -1.281 1.00 0.00 O ATOM 266 CB MET A 15 5.926 0.532 -2.147 1.00 0.00 C ATOM 267 CG MET A 15 5.716 -0.920 -1.762 1.00 0.00 C ATOM 268 SD MET A 15 7.149 -1.630 -0.930 1.00 0.00 S ATOM 269 CE MET A 15 6.547 -3.278 -0.579 1.00 0.00 C ATOM 0 H MET A 15 4.201 1.046 -0.449 1.00 0.00 H new ATOM 0 HA MET A 15 6.985 1.020 -0.343 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.045 0.889 -2.680 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.766 0.598 -2.839 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.846 -0.997 -1.109 1.00 0.00 H new ATOM 0 HG3 MET A 15 5.495 -1.501 -2.657 1.00 0.00 H new ATOM 0 HE1 MET A 15 7.321 -3.846 -0.063 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.661 -3.215 0.053 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.291 -3.779 -1.513 1.00 0.00 H new ATOM 279 N TRP A 16 5.736 3.585 -2.019 1.00 0.00 N ATOM 280 CA TRP A 16 6.092 4.889 -2.556 1.00 0.00 C ATOM 281 C TRP A 16 6.193 5.939 -1.448 1.00 0.00 C ATOM 282 O TRP A 16 7.028 6.840 -1.517 1.00 0.00 O ATOM 283 CB TRP A 16 5.109 5.326 -3.655 1.00 0.00 C ATOM 284 CG TRP A 16 3.746 5.738 -3.177 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.615 4.970 -3.126 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.365 7.034 -2.702 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.571 5.713 -2.653 1.00 0.00 N ATOM 288 CE2 TRP A 16 2.001 6.975 -2.381 1.00 0.00 C ATOM 289 CE3 TRP A 16 4.047 8.237 -2.514 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.304 8.065 -1.882 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.353 9.321 -2.015 1.00 0.00 C ATOM 292 CH2 TRP A 16 1.994 9.226 -1.707 1.00 0.00 C ATOM 0 H TRP A 16 4.754 3.331 -2.125 1.00 0.00 H new ATOM 0 HA TRP A 16 7.078 4.800 -3.013 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.550 6.159 -4.202 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.994 4.505 -4.363 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.556 3.931 -3.416 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.618 5.375 -2.524 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.097 8.318 -2.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.253 7.996 -1.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.869 10.257 -1.860 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.479 10.093 -1.321 1.00 0.00 H new ATOM 303 N LEU A 17 5.349 5.807 -0.424 1.00 0.00 N ATOM 304 CA LEU A 17 5.328 6.753 0.690 1.00 0.00 C ATOM 305 C LEU A 17 6.678 6.778 1.392 1.00 0.00 C ATOM 306 O LEU A 17 7.275 7.839 1.592 1.00 0.00 O ATOM 307 CB LEU A 17 4.242 6.368 1.699 1.00 0.00 C ATOM 308 CG LEU A 17 2.817 6.769 1.318 1.00 0.00 C ATOM 309 CD1 LEU A 17 1.811 6.064 2.214 1.00 0.00 C ATOM 310 CD2 LEU A 17 2.645 8.274 1.432 1.00 0.00 C ATOM 0 H LEU A 17 4.669 5.051 -0.344 1.00 0.00 H new ATOM 0 HA LEU A 17 5.112 7.743 0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.271 5.288 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.485 6.824 2.659 1.00 0.00 H new ATOM 0 HG LEU A 17 2.639 6.470 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.801 6.360 1.930 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.918 4.985 2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.992 6.341 3.253 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.626 8.546 1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.840 8.586 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.346 8.772 0.762 1.00 0.00 H new