USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=2 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+ -168:sc= 0 (180deg=-0.164) USER MOD Single : A 14 LYS NZ :NH3+ -132:sc= 1.29 (180deg=0.385) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 5 -7.855 -6.528 -1.313 1.00 0.00 N ATOM 57 CA VAL A 5 -7.392 -5.325 -1.978 1.00 0.00 C ATOM 58 C VAL A 5 -6.766 -4.370 -0.971 1.00 0.00 C ATOM 59 O VAL A 5 -5.722 -3.777 -1.235 1.00 0.00 O ATOM 60 CB VAL A 5 -8.534 -4.626 -2.735 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.083 -3.275 -3.263 1.00 0.00 C ATOM 62 CG2 VAL A 5 -9.020 -5.509 -3.870 1.00 0.00 C ATOM 0 HA VAL A 5 -6.637 -5.618 -2.707 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.359 -4.458 -2.043 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.907 -2.799 -3.795 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.775 -2.643 -2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.243 -3.412 -3.944 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.829 -5.007 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.198 -5.701 -4.559 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.383 -6.454 -3.466 1.00 0.00 H new ATOM 72 N LYS A 6 -7.401 -4.246 0.192 1.00 0.00 N ATOM 73 CA LYS A 6 -6.846 -3.470 1.298 1.00 0.00 C ATOM 74 C LYS A 6 -5.420 -3.911 1.592 1.00 0.00 C ATOM 75 O LYS A 6 -4.570 -3.098 1.960 1.00 0.00 O ATOM 76 CB LYS A 6 -7.688 -3.644 2.562 1.00 0.00 C ATOM 77 CG LYS A 6 -9.018 -2.915 2.541 1.00 0.00 C ATOM 78 CD LYS A 6 -9.768 -3.125 3.845 1.00 0.00 C ATOM 79 CE LYS A 6 -11.050 -2.315 3.890 1.00 0.00 C ATOM 80 NZ LYS A 6 -11.834 -2.583 5.124 1.00 0.00 N ATOM 0 H LYS A 6 -8.304 -4.675 0.393 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.853 -2.421 1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.874 -4.707 2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.111 -3.295 3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.852 -1.850 2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.621 -3.274 1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.001 -4.183 3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.129 -2.843 4.682 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.810 -1.253 3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.658 -2.549 3.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.702 -2.010 5.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.085 -3.591 5.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.264 -2.335 5.958 1.00 0.00 H new ATOM 94 N LYS A 7 -5.172 -5.201 1.409 1.00 0.00 N ATOM 95 CA LYS A 7 -3.869 -5.780 1.688 1.00 0.00 C ATOM 96 C LYS A 7 -2.807 -5.176 0.781 1.00 0.00 C ATOM 97 O LYS A 7 -1.831 -4.600 1.259 1.00 0.00 O ATOM 98 CB LYS A 7 -3.905 -7.300 1.499 1.00 0.00 C ATOM 99 CG LYS A 7 -2.568 -7.976 1.768 1.00 0.00 C ATOM 100 CD LYS A 7 -2.615 -9.466 1.464 1.00 0.00 C ATOM 101 CE LYS A 7 -3.588 -10.199 2.374 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.591 -11.663 2.117 1.00 0.00 N ATOM 0 H LYS A 7 -5.863 -5.869 1.066 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.616 -5.556 2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.658 -7.723 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.218 -7.524 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.795 -7.506 1.161 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.289 -7.827 2.811 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.907 -9.616 0.425 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.618 -9.892 1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.322 -10.014 3.415 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.592 -9.802 2.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.267 -12.126 2.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.870 -11.842 1.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.639 -12.046 2.283 1.00 0.00 H new ATOM 116 N TRP A 8 -3.006 -5.292 -0.528 1.00 0.00 N ATOM 117 CA TRP A 8 -2.015 -4.806 -1.472 1.00 0.00 C ATOM 118 C TRP A 8 -2.015 -3.290 -1.521 1.00 0.00 C ATOM 119 O TRP A 8 -0.968 -2.677 -1.731 1.00 0.00 O ATOM 120 CB TRP A 8 -2.222 -5.399 -2.875 1.00 0.00 C ATOM 121 CG TRP A 8 -3.346 -4.807 -3.678 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.578 -5.343 -3.864 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.328 -3.581 -4.421 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.328 -4.539 -4.684 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.584 -3.447 -5.034 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.373 -2.587 -4.622 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -4.905 -2.358 -5.837 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.693 -1.504 -5.418 1.00 0.00 C ATOM 129 CH2 TRP A 8 -3.950 -1.399 -6.018 1.00 0.00 C ATOM 0 H TRP A 8 -3.833 -5.713 -0.952 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.039 -5.139 -1.120 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.297 -5.280 -3.439 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.398 -6.470 -2.773 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.920 -6.270 -3.429 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.285 -4.726 -4.984 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.398 -2.662 -4.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.876 -2.274 -6.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.960 -0.727 -5.579 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.171 -0.542 -6.637 1.00 0.00 H new ATOM 140 N ARG A 9 -3.188 -2.689 -1.330 1.00 0.00 N ATOM 141 CA ARG A 9 -3.311 -1.246 -1.409 1.00 0.00 C ATOM 142 C ARG A 9 -2.353 -0.565 -0.450 1.00 0.00 C ATOM 143 O ARG A 9 -1.531 0.248 -0.867 1.00 0.00 O ATOM 144 CB ARG A 9 -4.743 -0.773 -1.148 1.00 0.00 C ATOM 145 CG ARG A 9 -5.592 -0.686 -2.406 1.00 0.00 C ATOM 146 CD ARG A 9 -6.933 -0.020 -2.130 1.00 0.00 C ATOM 147 NE ARG A 9 -7.723 0.160 -3.350 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.979 0.610 -3.372 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.602 0.927 -2.242 1.00 0.00 N ATOM 150 NH2 ARG A 9 -9.615 0.739 -4.528 1.00 0.00 N ATOM 0 H ARG A 9 -4.057 -3.180 -1.121 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.050 -0.964 -2.429 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.220 -1.455 -0.444 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.712 0.207 -0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.056 -0.123 -3.170 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.757 -1.687 -2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.497 -0.624 -1.420 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.765 0.950 -1.661 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.285 -0.074 -4.241 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.120 0.827 -1.349 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.562 1.270 -2.268 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.144 0.494 -5.399 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.575 1.083 -4.546 1.00 0.00 H new ATOM 164 N GLU A 10 -2.432 -0.923 0.822 1.00 0.00 N ATOM 165 CA GLU A 10 -1.576 -0.307 1.820 1.00 0.00 C ATOM 166 C GLU A 10 -0.136 -0.775 1.655 1.00 0.00 C ATOM 167 O GLU A 10 0.799 -0.035 1.952 1.00 0.00 O ATOM 168 CB GLU A 10 -2.080 -0.596 3.232 1.00 0.00 C ATOM 169 CG GLU A 10 -1.967 -2.050 3.656 1.00 0.00 C ATOM 170 CD GLU A 10 -2.391 -2.267 5.095 1.00 0.00 C ATOM 171 OE1 GLU A 10 -1.611 -1.915 6.007 1.00 0.00 O ATOM 172 OE2 GLU A 10 -3.509 -2.777 5.326 1.00 0.00 O ATOM 0 H GLU A 10 -3.073 -1.629 1.184 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.606 0.772 1.669 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.521 0.019 3.937 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.124 -0.291 3.301 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.584 -2.665 3.002 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.937 -2.384 3.529 1.00 0.00 H new ATOM 179 N GLU A 11 0.035 -1.998 1.159 1.00 0.00 N ATOM 180 CA GLU A 11 1.360 -2.553 0.931 1.00 0.00 C ATOM 181 C GLU A 11 2.126 -1.690 -0.064 1.00 0.00 C ATOM 182 O GLU A 11 3.221 -1.206 0.226 1.00 0.00 O ATOM 183 CB GLU A 11 1.252 -3.983 0.399 1.00 0.00 C ATOM 184 CG GLU A 11 2.589 -4.694 0.274 1.00 0.00 C ATOM 185 CD GLU A 11 3.210 -5.009 1.621 1.00 0.00 C ATOM 186 OE1 GLU A 11 3.701 -4.080 2.292 1.00 0.00 O ATOM 187 OE2 GLU A 11 3.208 -6.192 2.022 1.00 0.00 O ATOM 0 H GLU A 11 -0.732 -2.622 0.908 1.00 0.00 H new ATOM 0 HA GLU A 11 1.898 -2.568 1.879 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.605 -4.559 1.061 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.770 -3.962 -0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.453 -5.620 -0.285 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.275 -4.072 -0.302 1.00 0.00 H new ATOM 194 N ARG A 12 1.527 -1.481 -1.228 1.00 0.00 N ATOM 195 CA ARG A 12 2.154 -0.701 -2.283 1.00 0.00 C ATOM 196 C ARG A 12 2.218 0.778 -1.903 1.00 0.00 C ATOM 197 O ARG A 12 3.137 1.486 -2.312 1.00 0.00 O ATOM 198 CB ARG A 12 1.406 -0.888 -3.605 1.00 0.00 C ATOM 199 CG ARG A 12 1.447 -2.312 -4.140 1.00 0.00 C ATOM 200 CD ARG A 12 0.836 -2.407 -5.531 1.00 0.00 C ATOM 201 NE ARG A 12 1.642 -1.717 -6.541 1.00 0.00 N ATOM 202 CZ ARG A 12 1.257 -1.533 -7.806 1.00 0.00 C ATOM 203 NH1 ARG A 12 0.067 -1.965 -8.217 1.00 0.00 N ATOM 204 NH2 ARG A 12 2.062 -0.919 -8.664 1.00 0.00 N ATOM 0 H ARG A 12 0.603 -1.843 -1.465 1.00 0.00 H new ATOM 0 HA ARG A 12 3.175 -1.060 -2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.366 -0.592 -3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.833 -0.218 -4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.480 -2.660 -4.171 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.909 -2.972 -3.460 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.731 -3.456 -5.808 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.166 -1.979 -5.515 1.00 0.00 H new ATOM 0 HE ARG A 12 2.553 -1.355 -6.261 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.557 -2.440 -7.564 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.221 -1.821 -9.185 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.976 -0.587 -8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.766 -0.779 -9.630 1.00 0.00 H new ATOM 218 N LYS A 13 1.248 1.233 -1.108 1.00 0.00 N ATOM 219 CA LYS A 13 1.234 2.605 -0.621 1.00 0.00 C ATOM 220 C LYS A 13 2.493 2.908 0.173 1.00 0.00 C ATOM 221 O LYS A 13 3.190 3.883 -0.099 1.00 0.00 O ATOM 222 CB LYS A 13 0.001 2.848 0.250 1.00 0.00 C ATOM 223 CG LYS A 13 -1.246 3.210 -0.538 1.00 0.00 C ATOM 224 CD LYS A 13 -1.287 4.689 -0.889 1.00 0.00 C ATOM 225 CE LYS A 13 -2.264 4.957 -2.019 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.462 6.408 -2.267 1.00 0.00 N ATOM 0 H LYS A 13 0.462 0.666 -0.790 1.00 0.00 H new ATOM 0 HA LYS A 13 1.197 3.270 -1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.199 1.952 0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.219 3.650 0.956 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.281 2.619 -1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.131 2.950 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.575 5.266 -0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.291 5.025 -1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.900 4.482 -2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.224 4.498 -1.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.278 6.544 -2.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.638 6.894 -1.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.610 6.803 -2.713 1.00 0.00 H new ATOM 240 N LYS A 14 2.796 2.048 1.129 1.00 0.00 N ATOM 241 CA LYS A 14 3.948 2.242 1.997 1.00 0.00 C ATOM 242 C LYS A 14 5.239 2.222 1.189 1.00 0.00 C ATOM 243 O LYS A 14 6.210 2.887 1.536 1.00 0.00 O ATOM 244 CB LYS A 14 3.976 1.165 3.080 1.00 0.00 C ATOM 245 CG LYS A 14 2.753 1.201 3.978 1.00 0.00 C ATOM 246 CD LYS A 14 2.629 -0.060 4.814 1.00 0.00 C ATOM 247 CE LYS A 14 1.303 -0.097 5.553 1.00 0.00 C ATOM 248 NZ LYS A 14 1.084 -1.394 6.246 1.00 0.00 N ATOM 0 H LYS A 14 2.258 1.204 1.326 1.00 0.00 H new ATOM 0 HA LYS A 14 3.863 3.217 2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.046 0.185 2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.872 1.291 3.688 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.810 2.069 4.635 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.858 1.322 3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.715 -0.936 4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.449 -0.108 5.530 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.272 0.713 6.282 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.491 0.078 4.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.129 -1.745 6.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.789 -2.086 5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.181 -1.260 7.273 1.00 0.00 H new ATOM 262 N MET A 15 5.229 1.479 0.091 1.00 0.00 N ATOM 263 CA MET A 15 6.399 1.376 -0.767 1.00 0.00 C ATOM 264 C MET A 15 6.782 2.742 -1.327 1.00 0.00 C ATOM 265 O MET A 15 7.935 3.165 -1.221 1.00 0.00 O ATOM 266 CB MET A 15 6.130 0.407 -1.920 1.00 0.00 C ATOM 267 CG MET A 15 5.824 -1.012 -1.475 1.00 0.00 C ATOM 268 SD MET A 15 7.211 -1.797 -0.639 1.00 0.00 S ATOM 269 CE MET A 15 6.481 -3.376 -0.207 1.00 0.00 C ATOM 0 H MET A 15 4.424 0.939 -0.226 1.00 0.00 H new ATOM 0 HA MET A 15 7.226 0.998 -0.165 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.292 0.781 -2.508 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.999 0.391 -2.578 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.963 -1.000 -0.807 1.00 0.00 H new ATOM 0 HG3 MET A 15 5.545 -1.608 -2.344 1.00 0.00 H new ATOM 0 HE1 MET A 15 7.216 -3.984 0.320 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.616 -3.213 0.436 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.167 -3.892 -1.114 1.00 0.00 H new ATOM 279 N TRP A 16 5.816 3.439 -1.916 1.00 0.00 N ATOM 280 CA TRP A 16 6.087 4.743 -2.506 1.00 0.00 C ATOM 281 C TRP A 16 6.137 5.835 -1.439 1.00 0.00 C ATOM 282 O TRP A 16 6.886 6.803 -1.564 1.00 0.00 O ATOM 283 CB TRP A 16 5.069 5.073 -3.608 1.00 0.00 C ATOM 284 CG TRP A 16 3.677 5.350 -3.132 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.632 4.472 -3.075 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.173 6.602 -2.668 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.514 5.104 -2.599 1.00 0.00 N ATOM 288 CE2 TRP A 16 1.822 6.412 -2.337 1.00 0.00 C ATOM 289 CE3 TRP A 16 3.740 7.863 -2.494 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.029 7.439 -1.841 1.00 0.00 C ATOM 291 CZ3 TRP A 16 2.954 8.881 -2.002 1.00 0.00 C ATOM 292 CH2 TRP A 16 1.612 8.663 -1.680 1.00 0.00 C ATOM 0 H TRP A 16 4.848 3.126 -1.997 1.00 0.00 H new ATOM 0 HA TRP A 16 7.072 4.701 -2.972 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.426 5.942 -4.161 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.036 4.240 -4.310 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.680 3.432 -3.363 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.601 4.671 -2.462 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.777 8.039 -2.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.009 7.275 -1.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.381 9.863 -1.863 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.022 9.482 -1.295 1.00 0.00 H new ATOM 303 N LEU A 17 5.348 5.666 -0.380 1.00 0.00 N ATOM 304 CA LEU A 17 5.316 6.629 0.718 1.00 0.00 C ATOM 305 C LEU A 17 6.686 6.732 1.373 1.00 0.00 C ATOM 306 O LEU A 17 7.193 7.825 1.627 1.00 0.00 O ATOM 307 CB LEU A 17 4.284 6.212 1.767 1.00 0.00 C ATOM 308 CG LEU A 17 2.831 6.503 1.404 1.00 0.00 C ATOM 309 CD1 LEU A 17 1.892 5.772 2.352 1.00 0.00 C ATOM 310 CD2 LEU A 17 2.569 7.999 1.457 1.00 0.00 C ATOM 0 H LEU A 17 4.722 4.870 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 17 5.038 7.600 0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.388 5.143 1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.516 6.720 2.703 1.00 0.00 H new ATOM 0 HG LEU A 17 2.647 6.148 0.390 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.859 5.989 2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.067 4.698 2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.076 6.104 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.529 8.196 1.196 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.767 8.368 2.464 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.223 8.508 0.749 1.00 0.00 H new