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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -147:sc= 1.26 (180deg=0.902) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.121) USER MOD Single : A 15 MET CE :methyl -166:sc= -0.0455 (180deg=-0.346) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 5 -7.594 -6.684 -1.557 1.00 0.00 N ATOM 57 CA VAL A 5 -7.234 -5.480 -2.282 1.00 0.00 C ATOM 58 C VAL A 5 -6.711 -4.410 -1.343 1.00 0.00 C ATOM 59 O VAL A 5 -5.664 -3.820 -1.593 1.00 0.00 O ATOM 60 CB VAL A 5 -8.414 -4.926 -3.091 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.045 -3.591 -3.716 1.00 0.00 C ATOM 62 CG2 VAL A 5 -8.820 -5.926 -4.154 1.00 0.00 C ATOM 0 HA VAL A 5 -6.443 -5.759 -2.978 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.261 -4.764 -2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.892 -3.210 -4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.788 -2.880 -2.931 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.190 -3.724 -4.379 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.658 -5.529 -4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.978 -6.108 -4.822 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.116 -6.862 -3.679 1.00 0.00 H new ATOM 72 N LYS A 6 -7.434 -4.171 -0.259 1.00 0.00 N ATOM 73 CA LYS A 6 -7.017 -3.219 0.749 1.00 0.00 C ATOM 74 C LYS A 6 -5.612 -3.548 1.233 1.00 0.00 C ATOM 75 O LYS A 6 -4.818 -2.659 1.531 1.00 0.00 O ATOM 76 CB LYS A 6 -7.992 -3.256 1.922 1.00 0.00 C ATOM 77 CG LYS A 6 -7.691 -2.224 2.986 1.00 0.00 C ATOM 78 CD LYS A 6 -8.537 -2.437 4.230 1.00 0.00 C ATOM 79 CE LYS A 6 -10.022 -2.347 3.922 1.00 0.00 C ATOM 80 NZ LYS A 6 -10.851 -2.606 5.125 1.00 0.00 N ATOM 0 H LYS A 6 -8.322 -4.631 -0.058 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.013 -2.219 0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.004 -3.098 1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.970 -4.248 2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.635 -2.272 3.251 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.874 -1.226 2.588 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.313 -3.413 4.660 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.275 -1.691 4.980 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.252 -1.357 3.528 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.276 -3.067 3.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.858 -2.536 4.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.650 -3.560 5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.627 -1.904 5.859 1.00 0.00 H new ATOM 94 N LYS A 7 -5.313 -4.841 1.267 1.00 0.00 N ATOM 95 CA LYS A 7 -4.034 -5.325 1.752 1.00 0.00 C ATOM 96 C LYS A 7 -2.904 -4.834 0.855 1.00 0.00 C ATOM 97 O LYS A 7 -1.945 -4.235 1.335 1.00 0.00 O ATOM 98 CB LYS A 7 -4.036 -6.854 1.815 1.00 0.00 C ATOM 99 CG LYS A 7 -3.017 -7.439 2.785 1.00 0.00 C ATOM 100 CD LYS A 7 -1.952 -8.261 2.075 1.00 0.00 C ATOM 101 CE LYS A 7 -0.866 -7.385 1.471 1.00 0.00 C ATOM 102 NZ LYS A 7 0.158 -8.187 0.755 1.00 0.00 N ATOM 0 H LYS A 7 -5.949 -5.577 0.960 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.873 -4.934 2.757 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.031 -7.194 2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.840 -7.248 0.818 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.540 -6.631 3.339 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.531 -8.065 3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.503 -8.960 2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.417 -8.856 1.289 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.317 -6.672 0.781 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.387 -6.805 2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.086 -7.726 0.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.203 -9.140 1.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.097 -8.257 -0.251 1.00 0.00 H new ATOM 116 N TRP A 8 -3.015 -5.080 -0.450 1.00 0.00 N ATOM 117 CA TRP A 8 -1.972 -4.649 -1.368 1.00 0.00 C ATOM 118 C TRP A 8 -2.011 -3.143 -1.531 1.00 0.00 C ATOM 119 O TRP A 8 -0.978 -2.505 -1.731 1.00 0.00 O ATOM 120 CB TRP A 8 -2.079 -5.346 -2.734 1.00 0.00 C ATOM 121 CG TRP A 8 -3.174 -4.853 -3.637 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.368 -5.454 -3.848 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.164 -3.683 -4.464 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.106 -4.743 -4.762 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.389 -3.645 -5.150 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.241 -2.667 -4.687 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -4.709 -2.630 -6.045 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.561 -1.657 -5.572 1.00 0.00 C ATOM 129 CH2 TRP A 8 -3.786 -1.645 -6.242 1.00 0.00 C ATOM 0 H TRP A 8 -3.800 -5.565 -0.884 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.013 -4.937 -0.937 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.127 -5.233 -3.254 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.226 -6.413 -2.566 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.694 -6.364 -3.366 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.037 -4.993 -5.097 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.289 -2.668 -4.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.655 -2.622 -6.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.851 -0.862 -5.749 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.007 -0.841 -6.929 1.00 0.00 H new ATOM 140 N ARG A 9 -3.210 -2.581 -1.438 1.00 0.00 N ATOM 141 CA ARG A 9 -3.388 -1.154 -1.600 1.00 0.00 C ATOM 142 C ARG A 9 -2.571 -0.386 -0.577 1.00 0.00 C ATOM 143 O ARG A 9 -1.814 0.518 -0.927 1.00 0.00 O ATOM 144 CB ARG A 9 -4.863 -0.754 -1.501 1.00 0.00 C ATOM 145 CG ARG A 9 -5.638 -0.937 -2.792 1.00 0.00 C ATOM 146 CD ARG A 9 -7.049 -0.384 -2.673 1.00 0.00 C ATOM 147 NE ARG A 9 -7.050 1.052 -2.388 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.142 1.754 -2.083 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.330 1.160 -2.045 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.048 3.053 -1.827 1.00 0.00 N ATOM 0 H ARG A 9 -4.070 -3.097 -1.251 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.034 -0.897 -2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.337 -1.344 -0.717 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.926 0.290 -1.196 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.116 -0.435 -3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.681 -1.996 -3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.591 -0.571 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.580 -0.912 -1.881 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.159 1.547 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.409 0.164 -2.249 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.163 1.700 -1.811 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.140 3.516 -1.863 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.884 3.589 -1.594 1.00 0.00 H new ATOM 164 N GLU A 10 -2.713 -0.763 0.686 1.00 0.00 N ATOM 165 CA GLU A 10 -1.983 -0.107 1.756 1.00 0.00 C ATOM 166 C GLU A 10 -0.515 -0.520 1.735 1.00 0.00 C ATOM 167 O GLU A 10 0.362 0.254 2.120 1.00 0.00 O ATOM 168 CB GLU A 10 -2.615 -0.420 3.109 1.00 0.00 C ATOM 169 CG GLU A 10 -2.535 -1.883 3.510 1.00 0.00 C ATOM 170 CD GLU A 10 -3.106 -2.144 4.888 1.00 0.00 C ATOM 171 OE1 GLU A 10 -4.344 -2.150 5.037 1.00 0.00 O ATOM 172 OE2 GLU A 10 -2.319 -2.353 5.834 1.00 0.00 O ATOM 0 H GLU A 10 -3.326 -1.518 0.992 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.036 0.970 1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.125 0.182 3.874 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.662 -0.118 3.087 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.073 -2.486 2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.494 -2.206 3.486 1.00 0.00 H new ATOM 179 N GLU A 11 -0.256 -1.739 1.275 1.00 0.00 N ATOM 180 CA GLU A 11 1.105 -2.239 1.143 1.00 0.00 C ATOM 181 C GLU A 11 1.893 -1.366 0.176 1.00 0.00 C ATOM 182 O GLU A 11 2.932 -0.808 0.530 1.00 0.00 O ATOM 183 CB GLU A 11 1.082 -3.686 0.648 1.00 0.00 C ATOM 184 CG GLU A 11 2.459 -4.298 0.457 1.00 0.00 C ATOM 185 CD GLU A 11 2.389 -5.710 -0.082 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.354 -5.880 -1.318 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.369 -6.660 0.725 1.00 0.00 O ATOM 0 H GLU A 11 -0.976 -2.401 0.986 1.00 0.00 H new ATOM 0 HA GLU A 11 1.591 -2.206 2.118 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.522 -4.293 1.359 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.544 -3.726 -0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.038 -3.678 -0.228 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.988 -4.301 1.410 1.00 0.00 H new ATOM 194 N ARG A 12 1.374 -1.230 -1.039 1.00 0.00 N ATOM 195 CA ARG A 12 2.012 -0.408 -2.057 1.00 0.00 C ATOM 196 C ARG A 12 1.988 1.058 -1.658 1.00 0.00 C ATOM 197 O ARG A 12 2.880 1.823 -2.027 1.00 0.00 O ATOM 198 CB ARG A 12 1.330 -0.590 -3.410 1.00 0.00 C ATOM 199 CG ARG A 12 1.593 -1.939 -4.055 1.00 0.00 C ATOM 200 CD ARG A 12 1.001 -2.011 -5.452 1.00 0.00 C ATOM 201 NE ARG A 12 1.512 -0.950 -6.317 1.00 0.00 N ATOM 202 CZ ARG A 12 1.249 -0.857 -7.618 1.00 0.00 C ATOM 203 NH1 ARG A 12 0.507 -1.781 -8.220 1.00 0.00 N ATOM 204 NH2 ARG A 12 1.735 0.161 -8.317 1.00 0.00 N ATOM 0 H ARG A 12 0.511 -1.680 -1.342 1.00 0.00 H new ATOM 0 HA ARG A 12 3.049 -0.731 -2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.255 -0.462 -3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.668 0.196 -4.085 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.667 -2.117 -4.104 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.167 -2.729 -3.437 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.230 -2.981 -5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.085 -1.937 -5.390 1.00 0.00 H new ATOM 0 HE ARG A 12 2.107 -0.236 -5.897 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.136 -2.566 -7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.308 -1.705 -9.218 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.308 0.868 -7.857 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.536 0.236 -9.315 1.00 0.00 H new ATOM 218 N LYS A 13 0.965 1.443 -0.905 1.00 0.00 N ATOM 219 CA LYS A 13 0.850 2.807 -0.415 1.00 0.00 C ATOM 220 C LYS A 13 2.041 3.141 0.472 1.00 0.00 C ATOM 221 O LYS A 13 2.653 4.197 0.339 1.00 0.00 O ATOM 222 CB LYS A 13 -0.448 2.993 0.370 1.00 0.00 C ATOM 223 CG LYS A 13 -1.133 4.319 0.099 1.00 0.00 C ATOM 224 CD LYS A 13 -1.717 4.355 -1.304 1.00 0.00 C ATOM 225 CE LYS A 13 -2.338 5.704 -1.621 1.00 0.00 C ATOM 226 NZ LYS A 13 -3.051 5.696 -2.926 1.00 0.00 N ATOM 0 H LYS A 13 0.203 0.827 -0.621 1.00 0.00 H new ATOM 0 HA LYS A 13 0.836 3.481 -1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.133 2.182 0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.233 2.915 1.436 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.925 4.479 0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.418 5.133 0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.934 4.136 -2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.472 3.575 -1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.035 5.977 -0.829 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.559 6.467 -1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.460 6.636 -3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.381 5.460 -3.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.811 4.987 -2.902 1.00 0.00 H new ATOM 240 N LYS A 14 2.377 2.226 1.366 1.00 0.00 N ATOM 241 CA LYS A 14 3.521 2.413 2.240 1.00 0.00 C ATOM 242 C LYS A 14 4.816 2.383 1.442 1.00 0.00 C ATOM 243 O LYS A 14 5.758 3.099 1.759 1.00 0.00 O ATOM 244 CB LYS A 14 3.545 1.342 3.331 1.00 0.00 C ATOM 245 CG LYS A 14 2.355 1.404 4.278 1.00 0.00 C ATOM 246 CD LYS A 14 2.307 2.715 5.054 1.00 0.00 C ATOM 247 CE LYS A 14 3.483 2.856 6.010 1.00 0.00 C ATOM 248 NZ LYS A 14 3.444 1.842 7.099 1.00 0.00 N ATOM 0 H LYS A 14 1.875 1.349 1.505 1.00 0.00 H new ATOM 0 HA LYS A 14 3.430 3.390 2.715 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.573 0.359 2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.463 1.446 3.909 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.433 1.286 3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.406 0.570 4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.307 3.551 4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.375 2.770 5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.415 2.755 5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.478 3.855 6.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.159 2.076 7.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.501 1.840 7.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.645 0.901 6.704 1.00 0.00 H new ATOM 262 N MET A 15 4.840 1.581 0.383 1.00 0.00 N ATOM 263 CA MET A 15 6.041 1.413 -0.430 1.00 0.00 C ATOM 264 C MET A 15 6.487 2.735 -1.047 1.00 0.00 C ATOM 265 O MET A 15 7.668 3.088 -0.984 1.00 0.00 O ATOM 266 CB MET A 15 5.821 0.374 -1.533 1.00 0.00 C ATOM 267 CG MET A 15 5.578 -1.036 -1.014 1.00 0.00 C ATOM 268 SD MET A 15 6.903 -1.632 0.057 1.00 0.00 S ATOM 269 CE MET A 15 8.293 -1.621 -1.073 1.00 0.00 C ATOM 0 H MET A 15 4.039 1.035 0.066 1.00 0.00 H new ATOM 0 HA MET A 15 6.829 1.059 0.234 1.00 0.00 H new ATOM 0 HB2 MET A 15 4.969 0.679 -2.141 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.692 0.364 -2.188 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.637 -1.058 -0.465 1.00 0.00 H new ATOM 0 HG3 MET A 15 5.469 -1.715 -1.860 1.00 0.00 H new ATOM 0 HE1 MET A 15 9.117 -2.190 -0.642 1.00 0.00 H new ATOM 0 HE2 MET A 15 7.996 -2.073 -2.019 1.00 0.00 H new ATOM 0 HE3 MET A 15 8.613 -0.594 -1.246 1.00 0.00 H new ATOM 279 N TRP A 16 5.554 3.474 -1.640 1.00 0.00 N ATOM 280 CA TRP A 16 5.904 4.747 -2.252 1.00 0.00 C ATOM 281 C TRP A 16 6.148 5.801 -1.177 1.00 0.00 C ATOM 282 O TRP A 16 6.962 6.708 -1.357 1.00 0.00 O ATOM 283 CB TRP A 16 4.834 5.212 -3.261 1.00 0.00 C ATOM 284 CG TRP A 16 3.542 5.680 -2.659 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.386 4.968 -2.548 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.269 6.976 -2.111 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.416 5.737 -1.954 1.00 0.00 N ATOM 288 CE2 TRP A 16 1.933 6.971 -1.675 1.00 0.00 C ATOM 289 CE3 TRP A 16 4.027 8.135 -1.938 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.341 8.079 -1.079 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.441 9.233 -1.348 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.111 9.198 -0.923 1.00 0.00 C ATOM 0 H TRP A 16 4.569 3.218 -1.709 1.00 0.00 H new ATOM 0 HA TRP A 16 6.827 4.607 -2.814 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.251 6.022 -3.859 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.620 4.389 -3.943 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.252 3.949 -2.879 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.462 5.436 -1.753 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.057 8.170 -2.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.312 8.057 -0.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.019 10.135 -1.212 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.681 10.074 -0.461 1.00 0.00 H new ATOM 303 N LEU A 17 5.453 5.662 -0.048 1.00 0.00 N ATOM 304 CA LEU A 17 5.634 6.565 1.082 1.00 0.00 C ATOM 305 C LEU A 17 7.067 6.492 1.600 1.00 0.00 C ATOM 306 O LEU A 17 7.667 7.512 1.941 1.00 0.00 O ATOM 307 CB LEU A 17 4.656 6.216 2.207 1.00 0.00 C ATOM 308 CG LEU A 17 3.223 6.703 1.993 1.00 0.00 C ATOM 309 CD1 LEU A 17 2.284 6.054 2.996 1.00 0.00 C ATOM 310 CD2 LEU A 17 3.156 8.216 2.122 1.00 0.00 C ATOM 0 H LEU A 17 4.759 4.930 0.106 1.00 0.00 H new ATOM 0 HA LEU A 17 5.434 7.581 0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.641 5.133 2.332 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.032 6.639 3.139 1.00 0.00 H new ATOM 0 HG LEU A 17 2.910 6.419 0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.268 6.413 2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.312 4.971 2.872 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.598 6.312 4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.130 8.549 1.967 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.487 8.511 3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.803 8.674 1.374 1.00 0.00 H new