USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 252 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 1 TYR N :NH3+ -105:sc= 0.492 (180deg=-0.213) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.466 K(o=-0.47,f=-6.9!) USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.1) USER MOD Single : A 6 MET CE :methyl -162:sc= 0 (180deg=-0.171) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0235 USER MOD Single : A 11 SER OG : rot -100:sc= 0.168 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.0649 (180deg=-0.408) USER MOD Single : A 19 MET CE :methyl -116:sc= -0.0135 (180deg=-0.186) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.760 3.616 2.718 1.00 0.00 N ATOM 2 CA TYR A 1 -11.265 3.718 1.358 1.00 0.00 C ATOM 3 C TYR A 1 -10.087 3.582 0.424 1.00 0.00 C ATOM 4 O TYR A 1 -10.045 2.735 -0.472 1.00 0.00 O ATOM 5 CB TYR A 1 -11.904 5.098 1.134 1.00 0.00 C ATOM 6 CG TYR A 1 -12.924 5.512 2.172 1.00 0.00 C ATOM 7 CD1 TYR A 1 -14.255 5.152 2.058 1.00 0.00 C ATOM 8 CD2 TYR A 1 -12.548 6.284 3.264 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.180 5.546 3.000 1.00 0.00 C ATOM 10 CE2 TYR A 1 -13.464 6.681 4.206 1.00 0.00 C ATOM 11 CZ TYR A 1 -14.778 6.312 4.072 1.00 0.00 C ATOM 12 OH TYR A 1 -15.692 6.709 5.006 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.002 2.683 3.109 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.727 3.733 2.714 1.00 0.00 H new ATOM 0 H3 TYR A 1 -11.190 4.359 3.305 1.00 0.00 H new ATOM 0 HA TYR A 1 -12.012 2.944 1.179 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -11.113 5.847 1.107 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -12.383 5.104 0.155 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -14.574 4.553 1.218 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -11.515 6.578 3.374 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -16.215 5.256 2.898 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -13.152 7.281 5.048 1.00 0.00 H new ATOM 0 HH TYR A 1 -15.244 7.241 5.696 1.00 0.00 H new ATOM 22 N CYS A 2 -9.108 4.378 0.701 1.00 0.00 N ATOM 23 CA CYS A 2 -7.906 4.438 -0.051 1.00 0.00 C ATOM 24 C CYS A 2 -6.781 4.690 0.905 1.00 0.00 C ATOM 25 O CYS A 2 -6.954 5.350 1.923 1.00 0.00 O ATOM 26 CB CYS A 2 -7.993 5.545 -1.101 1.00 0.00 C ATOM 27 SG CYS A 2 -6.468 5.863 -2.058 1.00 0.00 S ATOM 0 H CYS A 2 -9.127 5.027 1.487 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.738 3.501 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.791 5.294 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.285 6.469 -0.602 1.00 0.00 H new ATOM 32 N GLN A 3 -5.668 4.177 0.584 1.00 0.00 N ATOM 33 CA GLN A 3 -4.506 4.249 1.430 1.00 0.00 C ATOM 34 C GLN A 3 -3.744 5.522 1.116 1.00 0.00 C ATOM 35 O GLN A 3 -3.179 5.658 0.020 1.00 0.00 O ATOM 36 CB GLN A 3 -3.609 3.006 1.211 1.00 0.00 C ATOM 37 CG GLN A 3 -4.103 1.654 1.809 1.00 0.00 C ATOM 38 CD GLN A 3 -5.588 1.396 1.690 1.00 0.00 C ATOM 39 OE1 GLN A 3 -6.076 0.872 0.699 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.305 1.712 2.727 1.00 0.00 N ATOM 0 H GLN A 3 -5.512 3.678 -0.292 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.812 4.264 2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.475 2.871 0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.626 3.221 1.630 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.570 0.842 1.316 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.829 1.621 2.864 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.865 2.148 3.537 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.307 1.524 2.730 1.00 0.00 H new ATOM 49 N LYS A 4 -3.794 6.484 2.021 1.00 0.00 N ATOM 50 CA LYS A 4 -3.042 7.717 1.829 1.00 0.00 C ATOM 51 C LYS A 4 -1.703 7.543 2.483 1.00 0.00 C ATOM 52 O LYS A 4 -1.606 7.585 3.705 1.00 0.00 O ATOM 53 CB LYS A 4 -3.742 8.932 2.477 1.00 0.00 C ATOM 54 CG LYS A 4 -5.061 9.403 1.861 1.00 0.00 C ATOM 55 CD LYS A 4 -6.190 8.403 1.989 1.00 0.00 C ATOM 56 CE LYS A 4 -7.509 8.981 1.504 1.00 0.00 C ATOM 57 NZ LYS A 4 -7.451 9.444 0.093 1.00 0.00 N ATOM 0 H LYS A 4 -4.337 6.440 2.883 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.959 7.907 0.759 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.927 8.694 3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.045 9.770 2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.360 10.337 2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.900 9.621 0.805 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.951 7.508 1.414 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.288 8.096 3.030 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.289 8.226 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.792 9.817 2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.404 9.718 -0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.814 10.263 0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.095 8.675 -0.510 1.00 0.00 H new ATOM 71 N TRP A 5 -0.674 7.454 1.678 1.00 0.00 N ATOM 72 CA TRP A 5 0.660 7.135 2.161 1.00 0.00 C ATOM 73 C TRP A 5 0.589 5.865 3.070 1.00 0.00 C ATOM 74 O TRP A 5 -0.145 4.925 2.748 1.00 0.00 O ATOM 75 CB TRP A 5 1.301 8.371 2.847 1.00 0.00 C ATOM 76 CG TRP A 5 2.764 8.202 3.179 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.672 7.408 2.529 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.475 8.830 4.238 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.893 7.507 3.132 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.805 8.379 4.175 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.118 9.733 5.230 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.776 8.800 5.070 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.083 10.154 6.119 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.398 9.688 6.033 1.00 0.00 C ATOM 0 H TRP A 5 -0.730 7.599 0.670 1.00 0.00 H new ATOM 0 HA TRP A 5 1.321 6.890 1.330 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.185 9.236 2.194 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.754 8.588 3.764 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.454 6.795 1.667 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.736 7.008 2.847 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.104 10.098 5.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.792 8.439 5.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.819 10.856 6.896 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.130 10.039 6.745 1.00 0.00 H new ATOM 95 N MET A 6 1.316 5.855 4.173 1.00 0.00 N ATOM 96 CA MET A 6 1.401 4.703 5.049 1.00 0.00 C ATOM 97 C MET A 6 0.083 4.343 5.719 1.00 0.00 C ATOM 98 O MET A 6 -0.358 4.989 6.681 1.00 0.00 O ATOM 99 CB MET A 6 2.540 4.860 6.074 1.00 0.00 C ATOM 100 CG MET A 6 2.458 6.096 6.952 1.00 0.00 C ATOM 101 SD MET A 6 3.820 6.185 8.119 1.00 0.00 S ATOM 102 CE MET A 6 3.410 7.696 8.982 1.00 0.00 C ATOM 0 H MET A 6 1.868 6.653 4.487 1.00 0.00 H new ATOM 0 HA MET A 6 1.639 3.856 4.405 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.553 3.979 6.716 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.489 4.878 5.538 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.460 6.987 6.324 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.514 6.092 7.497 1.00 0.00 H new ATOM 0 HE1 MET A 6 4.291 8.067 9.506 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.072 8.444 8.265 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.616 7.500 9.702 1.00 0.00 H new ATOM 112 N TRP A 7 -0.524 3.305 5.197 1.00 0.00 N ATOM 113 CA TRP A 7 -1.762 2.706 5.732 1.00 0.00 C ATOM 114 C TRP A 7 -1.600 1.204 5.689 1.00 0.00 C ATOM 115 O TRP A 7 -0.672 0.705 5.047 1.00 0.00 O ATOM 116 CB TRP A 7 -3.023 3.092 4.913 1.00 0.00 C ATOM 117 CG TRP A 7 -3.615 4.465 5.157 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.957 5.624 5.329 1.00 0.00 C ATOM 119 CD2 TRP A 7 -5.012 4.803 5.204 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.837 6.668 5.484 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.100 6.190 5.413 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.188 4.070 5.092 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.309 6.854 5.508 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.398 4.732 5.186 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.446 6.114 5.392 1.00 0.00 C ATOM 0 H TRP A 7 -0.176 2.827 4.366 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.910 3.080 6.745 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.775 3.015 3.854 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.796 2.350 5.114 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.882 5.722 5.343 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.580 7.644 5.629 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.157 3.002 4.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.350 7.921 5.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.319 4.174 5.099 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.405 6.605 5.461 1.00 0.00 H new ATOM 136 N THR A 8 -2.472 0.491 6.337 1.00 0.00 N ATOM 137 CA THR A 8 -2.386 -0.937 6.385 1.00 0.00 C ATOM 138 C THR A 8 -3.074 -1.595 5.186 1.00 0.00 C ATOM 139 O THR A 8 -4.140 -1.145 4.729 1.00 0.00 O ATOM 140 CB THR A 8 -2.981 -1.453 7.696 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.259 -0.825 7.943 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.044 -1.178 8.854 1.00 0.00 C ATOM 0 H THR A 8 -3.263 0.883 6.847 1.00 0.00 H new ATOM 0 HA THR A 8 -1.331 -1.208 6.337 1.00 0.00 H new ATOM 0 HB THR A 8 -3.120 -2.530 7.608 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.633 -1.163 8.784 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.486 -1.553 9.777 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.092 -1.679 8.678 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.879 -0.104 8.941 1.00 0.00 H new ATOM 150 N CYS A 9 -2.473 -2.639 4.678 1.00 0.00 N ATOM 151 CA CYS A 9 -3.015 -3.353 3.553 1.00 0.00 C ATOM 152 C CYS A 9 -3.515 -4.715 3.976 1.00 0.00 C ATOM 153 O CYS A 9 -3.324 -5.136 5.135 1.00 0.00 O ATOM 154 CB CYS A 9 -1.954 -3.521 2.476 1.00 0.00 C ATOM 155 SG CYS A 9 -0.414 -4.298 3.065 1.00 0.00 S ATOM 0 H CYS A 9 -1.595 -3.018 5.033 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.849 -2.775 3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.366 -4.123 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.718 -2.543 2.058 1.00 0.00 H new ATOM 160 N ASP A 10 -4.143 -5.392 3.046 1.00 0.00 N ATOM 161 CA ASP A 10 -4.651 -6.736 3.215 1.00 0.00 C ATOM 162 C ASP A 10 -4.526 -7.403 1.867 1.00 0.00 C ATOM 163 O ASP A 10 -3.862 -6.859 0.977 1.00 0.00 O ATOM 164 CB ASP A 10 -6.138 -6.746 3.654 1.00 0.00 C ATOM 165 CG ASP A 10 -6.401 -6.229 5.055 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.368 -7.034 6.005 1.00 0.00 O ATOM 167 OD2 ASP A 10 -6.716 -5.023 5.228 1.00 0.00 O ATOM 0 H ASP A 10 -4.322 -5.011 2.117 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.088 -7.251 3.994 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.713 -6.146 2.949 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.514 -7.767 3.584 1.00 0.00 H new ATOM 172 N SER A 11 -5.142 -8.539 1.688 1.00 0.00 N ATOM 173 CA SER A 11 -5.110 -9.208 0.412 1.00 0.00 C ATOM 174 C SER A 11 -6.027 -8.475 -0.582 1.00 0.00 C ATOM 175 O SER A 11 -5.636 -8.187 -1.718 1.00 0.00 O ATOM 176 CB SER A 11 -5.510 -10.684 0.576 1.00 0.00 C ATOM 177 OG SER A 11 -5.498 -11.374 -0.659 1.00 0.00 O ATOM 0 H SER A 11 -5.674 -9.024 2.410 1.00 0.00 H new ATOM 0 HA SER A 11 -4.096 -9.186 0.013 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.825 -11.171 1.270 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.506 -10.744 1.016 1.00 0.00 H new ATOM 0 HG SER A 11 -6.413 -11.442 -1.005 1.00 0.00 H new ATOM 183 N GLU A 12 -7.230 -8.144 -0.139 1.00 0.00 N ATOM 184 CA GLU A 12 -8.172 -7.428 -0.984 1.00 0.00 C ATOM 185 C GLU A 12 -7.941 -5.939 -0.875 1.00 0.00 C ATOM 186 O GLU A 12 -8.242 -5.176 -1.802 1.00 0.00 O ATOM 187 CB GLU A 12 -9.640 -7.756 -0.660 1.00 0.00 C ATOM 188 CG GLU A 12 -10.101 -9.173 -0.999 1.00 0.00 C ATOM 189 CD GLU A 12 -9.443 -10.246 -0.174 1.00 0.00 C ATOM 190 OE1 GLU A 12 -9.869 -10.444 0.999 1.00 0.00 O ATOM 191 OE2 GLU A 12 -8.495 -10.902 -0.663 1.00 0.00 O ATOM 0 H GLU A 12 -7.576 -8.359 0.796 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.991 -7.759 -2.006 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.803 -7.587 0.405 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.276 -7.051 -1.195 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -11.181 -9.235 -0.862 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.902 -9.366 -2.053 1.00 0.00 H new ATOM 198 N ARG A 13 -7.416 -5.517 0.257 1.00 0.00 N ATOM 199 CA ARG A 13 -7.101 -4.130 0.453 1.00 0.00 C ATOM 200 C ARG A 13 -5.773 -3.826 -0.205 1.00 0.00 C ATOM 201 O ARG A 13 -4.703 -4.121 0.346 1.00 0.00 O ATOM 202 CB ARG A 13 -7.015 -3.756 1.928 1.00 0.00 C ATOM 203 CG ARG A 13 -6.746 -2.277 2.146 1.00 0.00 C ATOM 204 CD ARG A 13 -8.015 -1.466 2.355 1.00 0.00 C ATOM 205 NE ARG A 13 -9.030 -1.650 1.309 1.00 0.00 N ATOM 206 CZ ARG A 13 -9.526 -0.672 0.547 1.00 0.00 C ATOM 207 NH1 ARG A 13 -8.819 0.439 0.346 1.00 0.00 N ATOM 208 NH2 ARG A 13 -10.667 -0.861 -0.110 1.00 0.00 N ATOM 0 H ARG A 13 -7.201 -6.120 1.051 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.905 -3.545 0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.948 -4.027 2.422 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.223 -4.338 2.400 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.097 -2.156 3.013 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.206 -1.881 1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.450 -1.735 3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.752 -0.409 2.408 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.382 -2.595 1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.899 0.542 0.774 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.198 1.186 -0.236 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.160 -1.751 -0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.049 -0.116 -0.693 1.00 0.00 H new ATOM 222 N LYS A 14 -5.847 -3.282 -1.366 1.00 0.00 N ATOM 223 CA LYS A 14 -4.684 -2.912 -2.113 1.00 0.00 C ATOM 224 C LYS A 14 -4.428 -1.438 -1.919 1.00 0.00 C ATOM 225 O LYS A 14 -5.370 -0.643 -1.843 1.00 0.00 O ATOM 226 CB LYS A 14 -4.846 -3.276 -3.594 1.00 0.00 C ATOM 227 CG LYS A 14 -6.152 -2.796 -4.219 1.00 0.00 C ATOM 228 CD LYS A 14 -6.251 -3.163 -5.686 1.00 0.00 C ATOM 229 CE LYS A 14 -5.249 -2.393 -6.530 1.00 0.00 C ATOM 230 NZ LYS A 14 -5.477 -0.929 -6.457 1.00 0.00 N ATOM 0 H LYS A 14 -6.728 -3.075 -1.837 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.820 -3.468 -1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.012 -2.853 -4.154 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.783 -4.359 -3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.993 -3.231 -3.679 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.229 -1.714 -4.110 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.080 -4.233 -5.805 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.260 -2.959 -6.044 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.238 -2.621 -6.192 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.320 -2.721 -7.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.998 -0.463 -7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.497 -0.734 -6.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.096 -0.562 -5.562 1.00 0.00 H new ATOM 244 N CYS A 15 -3.195 -1.079 -1.830 1.00 0.00 N ATOM 245 CA CYS A 15 -2.831 0.273 -1.537 1.00 0.00 C ATOM 246 C CYS A 15 -2.689 1.092 -2.792 1.00 0.00 C ATOM 247 O CYS A 15 -1.986 0.695 -3.744 1.00 0.00 O ATOM 248 CB CYS A 15 -1.576 0.285 -0.689 1.00 0.00 C ATOM 249 SG CYS A 15 -1.797 -0.688 0.839 1.00 0.00 S ATOM 0 H CYS A 15 -2.405 -1.712 -1.958 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.630 0.743 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.743 -0.120 -1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.317 1.313 -0.434 1.00 0.00 H new ATOM 254 N CYS A 16 -3.387 2.213 -2.786 1.00 0.00 N ATOM 255 CA CYS A 16 -3.448 3.170 -3.881 1.00 0.00 C ATOM 256 C CYS A 16 -2.060 3.570 -4.363 1.00 0.00 C ATOM 257 O CYS A 16 -1.094 3.480 -3.614 1.00 0.00 O ATOM 258 CB CYS A 16 -4.197 4.402 -3.402 1.00 0.00 C ATOM 259 SG CYS A 16 -5.825 4.037 -2.660 1.00 0.00 S ATOM 0 H CYS A 16 -3.952 2.495 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.963 2.704 -4.721 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.584 4.926 -2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.336 5.080 -4.244 1.00 0.00 H new ATOM 264 N GLU A 17 -1.984 3.977 -5.630 1.00 0.00 N ATOM 265 CA GLU A 17 -0.754 4.400 -6.302 1.00 0.00 C ATOM 266 C GLU A 17 0.226 3.271 -6.528 1.00 0.00 C ATOM 267 O GLU A 17 1.322 3.488 -7.040 1.00 0.00 O ATOM 268 CB GLU A 17 -0.097 5.528 -5.545 1.00 0.00 C ATOM 269 CG GLU A 17 -0.841 6.840 -5.621 1.00 0.00 C ATOM 270 CD GLU A 17 -0.999 7.322 -7.035 1.00 0.00 C ATOM 271 OE1 GLU A 17 -1.983 6.937 -7.708 1.00 0.00 O ATOM 272 OE2 GLU A 17 -0.152 8.118 -7.506 1.00 0.00 O ATOM 0 H GLU A 17 -2.803 4.023 -6.237 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.051 4.751 -7.290 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.002 5.239 -4.499 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.911 5.672 -5.933 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.825 6.725 -5.166 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.308 7.592 -5.040 1.00 0.00 H new ATOM 279 N GLY A 18 -0.188 2.076 -6.237 1.00 0.00 N ATOM 280 CA GLY A 18 0.690 0.955 -6.374 1.00 0.00 C ATOM 281 C GLY A 18 1.746 0.981 -5.302 1.00 0.00 C ATOM 282 O GLY A 18 2.950 1.024 -5.590 1.00 0.00 O ATOM 0 H GLY A 18 -1.126 1.852 -5.904 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.120 0.028 -6.309 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.160 0.972 -7.357 1.00 0.00 H new ATOM 286 N MET A 19 1.304 0.994 -4.073 1.00 0.00 N ATOM 287 CA MET A 19 2.212 0.994 -2.941 1.00 0.00 C ATOM 288 C MET A 19 2.426 -0.430 -2.481 1.00 0.00 C ATOM 289 O MET A 19 1.546 -1.284 -2.658 1.00 0.00 O ATOM 290 CB MET A 19 1.654 1.838 -1.790 1.00 0.00 C ATOM 291 CG MET A 19 1.519 3.313 -2.106 1.00 0.00 C ATOM 292 SD MET A 19 0.866 4.266 -0.723 1.00 0.00 S ATOM 293 CE MET A 19 0.769 5.891 -1.466 1.00 0.00 C ATOM 0 H MET A 19 0.315 1.005 -3.822 1.00 0.00 H new ATOM 0 HA MET A 19 3.161 1.432 -3.249 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.676 1.448 -1.510 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.304 1.722 -0.922 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.494 3.711 -2.387 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.864 3.437 -2.968 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.449 6.569 -0.949 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.050 5.828 -2.517 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.251 6.268 -1.385 1.00 0.00 H new ATOM 303 N VAL A 20 3.566 -0.689 -1.894 1.00 0.00 N ATOM 304 CA VAL A 20 3.945 -2.040 -1.499 1.00 0.00 C ATOM 305 C VAL A 20 3.216 -2.439 -0.224 1.00 0.00 C ATOM 306 O VAL A 20 3.152 -1.668 0.723 1.00 0.00 O ATOM 307 CB VAL A 20 5.483 -2.150 -1.276 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.903 -3.579 -0.938 1.00 0.00 C ATOM 309 CG2 VAL A 20 6.240 -1.649 -2.495 1.00 0.00 C ATOM 0 H VAL A 20 4.263 0.022 -1.673 1.00 0.00 H new ATOM 0 HA VAL A 20 3.663 -2.716 -2.306 1.00 0.00 H new ATOM 0 HB VAL A 20 5.735 -1.519 -0.423 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.982 -3.616 -0.790 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.400 -3.900 -0.026 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.627 -4.243 -1.757 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.312 -1.735 -2.318 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.967 -2.247 -3.364 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.985 -0.605 -2.678 1.00 0.00 H new ATOM 319 N CYS A 21 2.650 -3.624 -0.223 1.00 0.00 N ATOM 320 CA CYS A 21 1.939 -4.131 0.930 1.00 0.00 C ATOM 321 C CYS A 21 2.956 -4.636 1.940 1.00 0.00 C ATOM 322 O CYS A 21 3.817 -5.461 1.618 1.00 0.00 O ATOM 323 CB CYS A 21 1.013 -5.265 0.517 1.00 0.00 C ATOM 324 SG CYS A 21 -0.135 -5.878 1.816 1.00 0.00 S ATOM 0 H CYS A 21 2.669 -4.262 -1.018 1.00 0.00 H new ATOM 0 HA CYS A 21 1.336 -3.337 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.421 -4.933 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.624 -6.101 0.175 1.00 0.00 H new ATOM 329 N ARG A 22 2.878 -4.113 3.118 1.00 0.00 N ATOM 330 CA ARG A 22 3.760 -4.408 4.203 1.00 0.00 C ATOM 331 C ARG A 22 2.986 -4.135 5.469 1.00 0.00 C ATOM 332 O ARG A 22 1.756 -4.242 5.473 1.00 0.00 O ATOM 333 CB ARG A 22 4.951 -3.461 4.120 1.00 0.00 C ATOM 334 CG ARG A 22 6.082 -3.877 3.202 1.00 0.00 C ATOM 335 CD ARG A 22 6.687 -5.206 3.615 1.00 0.00 C ATOM 336 NE ARG A 22 7.893 -5.531 2.838 1.00 0.00 N ATOM 337 CZ ARG A 22 8.457 -6.746 2.772 1.00 0.00 C ATOM 338 NH1 ARG A 22 7.847 -7.795 3.307 1.00 0.00 N ATOM 339 NH2 ARG A 22 9.612 -6.909 2.140 1.00 0.00 N ATOM 0 H ARG A 22 2.160 -3.432 3.365 1.00 0.00 H new ATOM 0 HA ARG A 22 4.116 -5.438 4.177 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.589 -2.485 3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.356 -3.333 5.124 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.712 -3.949 2.179 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.855 -3.109 3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.937 -5.176 4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.948 -5.996 3.484 1.00 0.00 H new ATOM 0 HE ARG A 22 8.333 -4.777 2.311 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.946 -7.679 3.771 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.279 -8.718 3.255 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.072 -6.110 1.704 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.040 -7.833 2.090 1.00 0.00 H new ATOM 353 N LEU A 23 3.678 -3.818 6.546 1.00 0.00 N ATOM 354 CA LEU A 23 3.011 -3.376 7.769 1.00 0.00 C ATOM 355 C LEU A 23 2.249 -2.096 7.457 1.00 0.00 C ATOM 356 O LEU A 23 1.136 -1.875 7.948 1.00 0.00 O ATOM 357 CB LEU A 23 4.018 -3.125 8.895 1.00 0.00 C ATOM 358 CG LEU A 23 4.806 -4.338 9.391 1.00 0.00 C ATOM 359 CD1 LEU A 23 5.797 -3.915 10.453 1.00 0.00 C ATOM 360 CD2 LEU A 23 3.865 -5.402 9.945 1.00 0.00 C ATOM 0 H LEU A 23 4.696 -3.856 6.606 1.00 0.00 H new ATOM 0 HA LEU A 23 2.330 -4.156 8.109 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.729 -2.373 8.555 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.482 -2.697 9.742 1.00 0.00 H new ATOM 0 HG LEU A 23 5.349 -4.765 8.548 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.353 -4.786 10.800 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.490 -3.185 10.034 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.263 -3.468 11.292 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.446 -6.256 10.292 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.296 -4.987 10.777 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.179 -5.724 9.162 1.00 0.00 H new ATOM 372 N TRP A 24 2.876 -1.270 6.643 1.00 0.00 N ATOM 373 CA TRP A 24 2.292 -0.081 6.093 1.00 0.00 C ATOM 374 C TRP A 24 2.689 0.042 4.652 1.00 0.00 C ATOM 375 O TRP A 24 3.838 -0.243 4.279 1.00 0.00 O ATOM 376 CB TRP A 24 2.716 1.189 6.839 1.00 0.00 C ATOM 377 CG TRP A 24 2.023 1.386 8.134 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.800 1.941 8.320 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.516 1.053 9.418 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.486 1.951 9.654 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.531 1.414 10.353 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.696 0.476 9.863 1.00 0.00 C ATOM 383 CZ2 TRP A 24 1.698 1.213 11.717 1.00 0.00 C ATOM 384 CZ3 TRP A 24 3.869 0.276 11.215 1.00 0.00 C ATOM 385 CH2 TRP A 24 2.875 0.645 12.129 1.00 0.00 C ATOM 0 H TRP A 24 3.839 -1.421 6.341 1.00 0.00 H new ATOM 0 HA TRP A 24 1.211 -0.174 6.196 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.791 1.153 7.016 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.527 2.053 6.202 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.166 2.320 7.532 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.383 2.301 10.058 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.466 0.189 9.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 0.931 1.493 12.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.784 -0.171 11.575 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.040 0.478 13.183 1.00 0.00 H new ATOM 396 N CYS A 25 1.756 0.411 3.843 1.00 0.00 N ATOM 397 CA CYS A 25 2.030 0.681 2.473 1.00 0.00 C ATOM 398 C CYS A 25 2.576 2.048 2.357 1.00 0.00 C ATOM 399 O CYS A 25 1.969 2.992 2.837 1.00 0.00 O ATOM 400 CB CYS A 25 0.786 0.584 1.620 1.00 0.00 C ATOM 401 SG CYS A 25 0.069 -1.067 1.495 1.00 0.00 S ATOM 0 H CYS A 25 0.780 0.534 4.113 1.00 0.00 H new ATOM 0 HA CYS A 25 2.744 -0.062 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.033 1.260 2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.024 0.936 0.616 1.00 0.00 H new ATOM 406 N LYS A 26 3.734 2.134 1.796 1.00 0.00 N ATOM 407 CA LYS A 26 4.373 3.370 1.487 1.00 0.00 C ATOM 408 C LYS A 26 4.660 3.353 0.020 1.00 0.00 C ATOM 409 O LYS A 26 4.625 2.270 -0.605 1.00 0.00 O ATOM 410 CB LYS A 26 5.669 3.517 2.272 1.00 0.00 C ATOM 411 CG LYS A 26 5.471 3.715 3.761 1.00 0.00 C ATOM 412 CD LYS A 26 6.789 3.637 4.523 1.00 0.00 C ATOM 413 CE LYS A 26 7.830 4.632 4.009 1.00 0.00 C ATOM 414 NZ LYS A 26 9.089 4.559 4.777 1.00 0.00 N ATOM 0 H LYS A 26 4.283 1.316 1.530 1.00 0.00 H new ATOM 0 HA LYS A 26 3.733 4.211 1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.281 2.629 2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.228 4.364 1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.005 4.684 3.940 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.786 2.957 4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.604 3.826 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.189 2.626 4.445 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.035 4.432 2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.426 5.643 4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.768 5.249 4.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.899 4.775 5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.488 3.602 4.699 1.00 0.00 H new ATOM 428 N LYS A 27 4.961 4.487 -0.541 1.00 0.00 N ATOM 429 CA LYS A 27 5.208 4.555 -1.956 1.00 0.00 C ATOM 430 C LYS A 27 6.548 3.939 -2.298 1.00 0.00 C ATOM 431 O LYS A 27 7.409 3.772 -1.429 1.00 0.00 O ATOM 432 CB LYS A 27 5.115 5.985 -2.490 1.00 0.00 C ATOM 433 CG LYS A 27 6.118 6.962 -1.887 1.00 0.00 C ATOM 434 CD LYS A 27 6.066 8.308 -2.594 1.00 0.00 C ATOM 435 CE LYS A 27 4.710 8.983 -2.439 1.00 0.00 C ATOM 436 NZ LYS A 27 4.620 10.213 -3.240 1.00 0.00 N ATOM 0 H LYS A 27 5.042 5.375 -0.046 1.00 0.00 H new ATOM 0 HA LYS A 27 4.425 3.978 -2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.255 5.964 -3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.108 6.361 -2.307 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.906 7.097 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.123 6.548 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.843 8.959 -2.192 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.283 8.170 -3.653 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.923 8.293 -2.743 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.539 9.219 -1.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.683 10.645 -3.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.355 10.882 -2.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.758 9.984 -4.245 1.00 0.00 H new ATOM 450 N LYS A 28 6.705 3.582 -3.529 1.00 0.00 N ATOM 451 CA LYS A 28 7.927 3.008 -4.003 1.00 0.00 C ATOM 452 C LYS A 28 8.913 4.122 -4.288 1.00 0.00 C ATOM 453 O LYS A 28 8.602 5.074 -5.026 1.00 0.00 O ATOM 454 CB LYS A 28 7.650 2.202 -5.260 1.00 0.00 C ATOM 455 CG LYS A 28 8.850 1.493 -5.849 1.00 0.00 C ATOM 456 CD LYS A 28 8.463 0.748 -7.106 1.00 0.00 C ATOM 457 CE LYS A 28 9.636 -0.004 -7.699 1.00 0.00 C ATOM 458 NZ LYS A 28 9.263 -0.687 -8.946 1.00 0.00 N ATOM 0 H LYS A 28 5.984 3.680 -4.244 1.00 0.00 H new ATOM 0 HA LYS A 28 8.350 2.342 -3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.884 1.460 -5.035 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.235 2.869 -6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.632 2.217 -6.075 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.262 0.796 -5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.659 0.047 -6.880 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.074 1.453 -7.841 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.454 0.690 -7.894 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.003 -0.735 -6.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.089 -1.192 -9.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.499 -1.367 -8.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.936 0.014 -9.641 1.00 0.00 H new ATOM 472 N LEU A 29 10.072 4.022 -3.714 1.00 0.00 N ATOM 473 CA LEU A 29 11.090 5.041 -3.888 1.00 0.00 C ATOM 474 C LEU A 29 12.146 4.629 -4.885 1.00 0.00 C ATOM 475 O LEU A 29 12.478 5.390 -5.784 1.00 0.00 O ATOM 476 CB LEU A 29 11.759 5.478 -2.569 1.00 0.00 C ATOM 477 CG LEU A 29 10.968 6.396 -1.622 1.00 0.00 C ATOM 478 CD1 LEU A 29 9.837 5.675 -0.934 1.00 0.00 C ATOM 479 CD2 LEU A 29 11.896 7.030 -0.607 1.00 0.00 C ATOM 0 H LEU A 29 10.349 3.244 -3.115 1.00 0.00 H new ATOM 0 HA LEU A 29 10.552 5.904 -4.281 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.023 4.577 -2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.692 5.983 -2.820 1.00 0.00 H new ATOM 0 HG LEU A 29 10.518 7.180 -2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.310 6.367 -0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.145 5.287 -1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.237 4.849 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.322 7.677 0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.382 6.250 -0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.652 7.620 -1.124 1.00 0.00 H new ATOM 491 N TRP A 30 12.658 3.433 -4.747 1.00 0.00 N ATOM 492 CA TRP A 30 13.733 2.972 -5.620 1.00 0.00 C ATOM 493 C TRP A 30 13.174 2.228 -6.821 1.00 0.00 C ATOM 494 O TRP A 30 11.959 1.976 -6.883 1.00 0.00 O ATOM 495 CB TRP A 30 14.724 2.093 -4.842 1.00 0.00 C ATOM 496 CG TRP A 30 15.868 1.583 -5.668 1.00 0.00 C ATOM 497 CD1 TRP A 30 16.087 0.295 -6.056 1.00 0.00 C ATOM 498 CD2 TRP A 30 16.943 2.356 -6.223 1.00 0.00 C ATOM 499 NE1 TRP A 30 17.233 0.219 -6.814 1.00 0.00 N ATOM 500 CE2 TRP A 30 17.776 1.469 -6.931 1.00 0.00 C ATOM 501 CE3 TRP A 30 17.281 3.709 -6.187 1.00 0.00 C ATOM 502 CZ2 TRP A 30 18.921 1.892 -7.597 1.00 0.00 C ATOM 503 CZ3 TRP A 30 18.416 4.129 -6.850 1.00 0.00 C ATOM 504 CH2 TRP A 30 19.224 3.223 -7.547 1.00 0.00 C ATOM 0 H TRP A 30 12.357 2.756 -4.046 1.00 0.00 H new ATOM 0 HA TRP A 30 14.271 3.846 -5.988 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.122 2.666 -4.004 1.00 0.00 H new ATOM 0 HB3 TRP A 30 14.187 1.243 -4.421 1.00 0.00 H new ATOM 0 HD1 TRP A 30 15.454 -0.543 -5.805 1.00 0.00 H new ATOM 0 HE1 TRP A 30 17.616 -0.633 -7.223 1.00 0.00 H new ATOM 0 HE3 TRP A 30 16.665 4.415 -5.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 19.547 1.195 -8.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 18.686 5.175 -6.831 1.00 0.00 H new ATOM 0 HH2 TRP A 30 20.106 3.584 -8.056 1.00 0.00 H new TER 515 TRP A 30