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+ -163:sc= -0.0905 (180deg=-0.411) 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+ 166:sc= -0.0258 (180deg=-0.232) USER MOD Single : A 15 MET CE :methyl 160:sc= -0.116 (180deg=-0.66) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 5 -7.818 -6.190 -1.404 1.00 0.00 N ATOM 57 CA VAL A 5 -7.454 -4.898 -1.951 1.00 0.00 C ATOM 58 C VAL A 5 -6.859 -4.021 -0.865 1.00 0.00 C ATOM 59 O VAL A 5 -5.832 -3.375 -1.071 1.00 0.00 O ATOM 60 CB VAL A 5 -8.658 -4.188 -2.587 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.266 -2.793 -3.046 1.00 0.00 C ATOM 62 CG2 VAL A 5 -9.200 -5.009 -3.743 1.00 0.00 C ATOM 0 HA VAL A 5 -6.714 -5.069 -2.733 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.446 -4.090 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.129 -2.302 -3.495 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.922 -2.212 -2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.465 -2.864 -3.782 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.053 -4.495 -4.186 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.422 -5.135 -4.496 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.514 -5.987 -3.379 1.00 0.00 H new ATOM 72 N LYS A 6 -7.500 -4.023 0.300 1.00 0.00 N ATOM 73 CA LYS A 6 -6.975 -3.316 1.465 1.00 0.00 C ATOM 74 C LYS A 6 -5.539 -3.753 1.738 1.00 0.00 C ATOM 75 O LYS A 6 -4.709 -2.956 2.175 1.00 0.00 O ATOM 76 CB LYS A 6 -7.839 -3.570 2.712 1.00 0.00 C ATOM 77 CG LYS A 6 -9.116 -2.740 2.795 1.00 0.00 C ATOM 78 CD LYS A 6 -10.120 -3.123 1.723 1.00 0.00 C ATOM 79 CE LYS A 6 -11.481 -2.491 1.971 1.00 0.00 C ATOM 80 NZ LYS A 6 -12.107 -2.985 3.227 1.00 0.00 N ATOM 0 H LYS A 6 -8.384 -4.506 0.463 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.998 -2.248 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.108 -4.626 2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.237 -3.371 3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.569 -2.871 3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.867 -1.683 2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.747 -2.811 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.223 -4.208 1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.373 -1.408 2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.139 -2.707 1.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.124 -2.766 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.975 -4.014 3.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.660 -2.521 4.043 1.00 0.00 H new ATOM 94 N LYS A 7 -5.256 -5.021 1.447 1.00 0.00 N ATOM 95 CA LYS A 7 -3.930 -5.591 1.667 1.00 0.00 C ATOM 96 C LYS A 7 -2.895 -4.922 0.784 1.00 0.00 C ATOM 97 O LYS A 7 -1.904 -4.379 1.275 1.00 0.00 O ATOM 98 CB LYS A 7 -3.916 -7.087 1.365 1.00 0.00 C ATOM 99 CG LYS A 7 -4.801 -7.923 2.263 1.00 0.00 C ATOM 100 CD LYS A 7 -4.776 -9.374 1.825 1.00 0.00 C ATOM 101 CE LYS A 7 -5.731 -10.222 2.648 1.00 0.00 C ATOM 102 NZ LYS A 7 -5.860 -11.602 2.111 1.00 0.00 N ATOM 0 H LYS A 7 -5.933 -5.676 1.056 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.686 -5.424 2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.226 -7.238 0.331 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.892 -7.451 1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.462 -7.842 3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.823 -7.545 2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.045 -9.441 0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.764 -9.767 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.379 -10.266 3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.712 -9.748 2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.521 -12.145 2.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.221 -11.563 1.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.929 -12.065 2.117 1.00 0.00 H new ATOM 116 N TRP A 8 -3.122 -4.959 -0.524 1.00 0.00 N ATOM 117 CA TRP A 8 -2.135 -4.443 -1.450 1.00 0.00 C ATOM 118 C TRP A 8 -2.089 -2.929 -1.381 1.00 0.00 C ATOM 119 O TRP A 8 -1.035 -2.325 -1.587 1.00 0.00 O ATOM 120 CB TRP A 8 -2.390 -4.913 -2.894 1.00 0.00 C ATOM 121 CG TRP A 8 -3.512 -4.219 -3.623 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.753 -4.715 -3.856 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.487 -2.920 -4.235 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.500 -3.817 -4.577 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.745 -2.705 -4.817 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.524 -1.920 -4.340 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -5.062 -1.533 -5.499 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.839 -0.756 -5.013 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.099 -0.572 -5.586 1.00 0.00 C ATOM 0 H TRP A 8 -3.966 -5.335 -0.956 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.166 -4.843 -1.150 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.472 -4.779 -3.467 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.601 -5.982 -2.876 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.104 -5.680 -3.521 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.463 -3.958 -4.884 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.546 -2.053 -3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -6.036 -1.390 -5.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.098 0.025 -5.098 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.315 0.349 -6.108 1.00 0.00 H new ATOM 140 N ARG A 9 -3.237 -2.324 -1.089 1.00 0.00 N ATOM 141 CA ARG A 9 -3.344 -0.878 -1.052 1.00 0.00 C ATOM 142 C ARG A 9 -2.344 -0.282 -0.080 1.00 0.00 C ATOM 143 O ARG A 9 -1.569 0.605 -0.438 1.00 0.00 O ATOM 144 CB ARG A 9 -4.762 -0.435 -0.688 1.00 0.00 C ATOM 145 CG ARG A 9 -5.677 -0.271 -1.887 1.00 0.00 C ATOM 146 CD ARG A 9 -7.014 0.324 -1.481 1.00 0.00 C ATOM 147 NE ARG A 9 -7.883 0.563 -2.633 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.877 1.445 -2.645 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.125 2.185 -1.568 1.00 0.00 N ATOM 150 NH2 ARG A 9 -9.620 1.590 -3.735 1.00 0.00 N ATOM 0 H ARG A 9 -4.104 -2.817 -0.875 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.117 -0.510 -2.052 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.198 -1.166 -0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.710 0.511 -0.149 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.200 0.372 -2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.836 -1.239 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.513 -0.349 -0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.847 1.263 -0.953 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.716 0.019 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.552 2.076 -0.731 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.888 2.862 -1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.428 1.025 -4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.383 2.267 -3.746 1.00 0.00 H new ATOM 164 N GLU A 10 -2.346 -0.793 1.141 1.00 0.00 N ATOM 165 CA GLU A 10 -1.449 -0.295 2.166 1.00 0.00 C ATOM 166 C GLU A 10 -0.022 -0.762 1.907 1.00 0.00 C ATOM 167 O GLU A 10 0.933 -0.062 2.231 1.00 0.00 O ATOM 168 CB GLU A 10 -1.922 -0.738 3.547 1.00 0.00 C ATOM 169 CG GLU A 10 -1.902 -2.242 3.758 1.00 0.00 C ATOM 170 CD GLU A 10 -2.293 -2.636 5.167 1.00 0.00 C ATOM 171 OE1 GLU A 10 -1.426 -2.587 6.063 1.00 0.00 O ATOM 172 OE2 GLU A 10 -3.470 -2.989 5.386 1.00 0.00 O ATOM 0 H GLU A 10 -2.958 -1.551 1.444 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.458 0.794 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.293 -0.268 4.303 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.937 -0.373 3.706 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.583 -2.714 3.050 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.904 -2.623 3.542 1.00 0.00 H new ATOM 179 N GLU A 11 0.116 -1.936 1.298 1.00 0.00 N ATOM 180 CA GLU A 11 1.428 -2.480 0.978 1.00 0.00 C ATOM 181 C GLU A 11 2.163 -1.566 0.006 1.00 0.00 C ATOM 182 O GLU A 11 3.275 -1.112 0.284 1.00 0.00 O ATOM 183 CB GLU A 11 1.295 -3.878 0.380 1.00 0.00 C ATOM 184 CG GLU A 11 2.622 -4.481 -0.043 1.00 0.00 C ATOM 185 CD GLU A 11 2.471 -5.883 -0.576 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.461 -6.828 0.237 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.366 -6.046 -1.810 1.00 0.00 O ATOM 0 H GLU A 11 -0.666 -2.528 1.017 1.00 0.00 H new ATOM 0 HA GLU A 11 2.004 -2.546 1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.823 -4.534 1.111 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.632 -3.834 -0.484 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.077 -3.851 -0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.302 -4.490 0.809 1.00 0.00 H new ATOM 194 N ARG A 12 1.526 -1.288 -1.126 1.00 0.00 N ATOM 195 CA ARG A 12 2.104 -0.408 -2.131 1.00 0.00 C ATOM 196 C ARG A 12 2.218 1.011 -1.592 1.00 0.00 C ATOM 197 O ARG A 12 3.106 1.764 -1.989 1.00 0.00 O ATOM 198 CB ARG A 12 1.274 -0.436 -3.417 1.00 0.00 C ATOM 199 CG ARG A 12 1.449 -1.718 -4.219 1.00 0.00 C ATOM 200 CD ARG A 12 0.632 -1.705 -5.503 1.00 0.00 C ATOM 201 NE ARG A 12 1.004 -0.611 -6.397 1.00 0.00 N ATOM 202 CZ ARG A 12 0.383 -0.347 -7.549 1.00 0.00 C ATOM 203 NH1 ARG A 12 -0.635 -1.104 -7.947 1.00 0.00 N ATOM 204 NH2 ARG A 12 0.783 0.671 -8.303 1.00 0.00 N ATOM 0 H ARG A 12 0.608 -1.661 -1.369 1.00 0.00 H new ATOM 0 HA ARG A 12 3.106 -0.766 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.221 -0.315 -3.164 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.552 0.415 -4.039 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.503 -1.852 -4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.151 -2.571 -3.609 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.764 -2.654 -6.022 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.426 -1.622 -5.255 1.00 0.00 H new ATOM 0 HE ARG A 12 1.785 -0.013 -6.125 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.943 -1.888 -7.372 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.108 -0.901 -8.827 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.565 1.252 -8.002 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.308 0.872 -9.183 1.00 0.00 H new ATOM 218 N LYS A 13 1.317 1.364 -0.681 1.00 0.00 N ATOM 219 CA LYS A 13 1.369 2.658 -0.016 1.00 0.00 C ATOM 220 C LYS A 13 2.689 2.798 0.734 1.00 0.00 C ATOM 221 O LYS A 13 3.402 3.788 0.587 1.00 0.00 O ATOM 222 CB LYS A 13 0.205 2.809 0.964 1.00 0.00 C ATOM 223 CG LYS A 13 -0.460 4.172 0.915 1.00 0.00 C ATOM 224 CD LYS A 13 -1.304 4.322 -0.339 1.00 0.00 C ATOM 225 CE LYS A 13 -1.847 5.732 -0.483 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.762 5.859 -1.649 1.00 0.00 N ATOM 0 H LYS A 13 0.542 0.770 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 13 1.292 3.439 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.540 2.043 0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.567 2.627 1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.086 4.307 1.797 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.300 4.953 0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.704 4.072 -1.214 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.132 3.614 -0.307 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.378 6.011 0.427 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.018 6.430 -0.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.111 6.837 -1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.249 5.618 -2.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.567 5.211 -1.531 1.00 0.00 H new ATOM 240 N LYS A 14 3.016 1.779 1.517 1.00 0.00 N ATOM 241 CA LYS A 14 4.253 1.766 2.289 1.00 0.00 C ATOM 242 C LYS A 14 5.460 1.794 1.364 1.00 0.00 C ATOM 243 O LYS A 14 6.497 2.365 1.701 1.00 0.00 O ATOM 244 CB LYS A 14 4.323 0.527 3.186 1.00 0.00 C ATOM 245 CG LYS A 14 3.168 0.406 4.165 1.00 0.00 C ATOM 246 CD LYS A 14 3.074 1.613 5.081 1.00 0.00 C ATOM 247 CE LYS A 14 1.916 1.481 6.058 1.00 0.00 C ATOM 248 NZ LYS A 14 2.063 0.294 6.941 1.00 0.00 N ATOM 0 H LYS A 14 2.439 0.946 1.635 1.00 0.00 H new ATOM 0 HA LYS A 14 4.263 2.657 2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.347 -0.363 2.557 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.259 0.548 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.234 0.295 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.293 -0.496 4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.007 1.726 5.634 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.947 2.516 4.484 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.853 2.381 6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.981 1.406 5.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.396 0.367 7.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.861 -0.570 6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.035 0.253 7.308 1.00 0.00 H new ATOM 262 N MET A 15 5.313 1.190 0.191 1.00 0.00 N ATOM 263 CA MET A 15 6.403 1.127 -0.768 1.00 0.00 C ATOM 264 C MET A 15 6.828 2.526 -1.187 1.00 0.00 C ATOM 265 O MET A 15 8.005 2.871 -1.105 1.00 0.00 O ATOM 266 CB MET A 15 6.004 0.313 -2.002 1.00 0.00 C ATOM 267 CG MET A 15 5.697 -1.147 -1.704 1.00 0.00 C ATOM 268 SD MET A 15 5.260 -2.086 -3.182 1.00 0.00 S ATOM 269 CE MET A 15 6.781 -1.970 -4.124 1.00 0.00 C ATOM 0 H MET A 15 4.451 0.739 -0.116 1.00 0.00 H new ATOM 0 HA MET A 15 7.244 0.631 -0.283 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.128 0.772 -2.460 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.810 0.363 -2.734 1.00 0.00 H new ATOM 0 HG2 MET A 15 6.565 -1.607 -1.231 1.00 0.00 H new ATOM 0 HG3 MET A 15 4.877 -1.202 -0.988 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.809 -2.765 -4.869 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.827 -1.002 -4.623 1.00 0.00 H new ATOM 0 HE3 MET A 15 7.634 -2.072 -3.453 1.00 0.00 H new ATOM 279 N TRP A 16 5.865 3.347 -1.593 1.00 0.00 N ATOM 280 CA TRP A 16 6.184 4.686 -2.065 1.00 0.00 C ATOM 281 C TRP A 16 6.465 5.625 -0.896 1.00 0.00 C ATOM 282 O TRP A 16 7.242 6.566 -1.024 1.00 0.00 O ATOM 283 CB TRP A 16 5.073 5.245 -2.967 1.00 0.00 C ATOM 284 CG TRP A 16 3.817 5.663 -2.260 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.663 4.946 -2.144 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.583 6.907 -1.588 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.731 5.665 -1.442 1.00 0.00 N ATOM 288 CE2 TRP A 16 2.273 6.869 -1.087 1.00 0.00 C ATOM 289 CE3 TRP A 16 4.361 8.044 -1.357 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.721 7.928 -0.374 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.814 9.092 -0.648 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.506 9.026 -0.162 1.00 0.00 C ATOM 0 H TRP A 16 4.872 3.112 -1.605 1.00 0.00 H new ATOM 0 HA TRP A 16 7.090 4.615 -2.667 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.467 6.104 -3.509 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.817 4.489 -3.710 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.506 3.956 -2.547 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.786 5.352 -1.220 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.374 8.101 -1.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.708 7.884 -0.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.405 9.977 -0.466 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.106 9.861 0.394 1.00 0.00 H new ATOM 303 N LEU A 17 5.843 5.359 0.247 1.00 0.00 N ATOM 304 CA LEU A 17 6.040 6.189 1.433 1.00 0.00 C ATOM 305 C LEU A 17 7.494 6.154 1.889 1.00 0.00 C ATOM 306 O LEU A 17 8.030 7.145 2.382 1.00 0.00 O ATOM 307 CB LEU A 17 5.124 5.728 2.566 1.00 0.00 C ATOM 308 CG LEU A 17 3.680 6.220 2.464 1.00 0.00 C ATOM 309 CD1 LEU A 17 2.783 5.456 3.423 1.00 0.00 C ATOM 310 CD2 LEU A 17 3.610 7.709 2.764 1.00 0.00 C ATOM 0 H LEU A 17 5.200 4.578 0.379 1.00 0.00 H new ATOM 0 HA LEU A 17 5.787 7.216 1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.121 4.638 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.543 6.067 3.514 1.00 0.00 H new ATOM 0 HG LEU A 17 3.330 6.044 1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.760 5.822 3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.811 4.394 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.134 5.603 4.445 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.577 8.047 2.688 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.979 7.895 3.773 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.224 8.254 2.047 1.00 0.00 H new