USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 261 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+ 140:sc= 0.258 (180deg=0.0199) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0.465 K(o=0.47,f=-1) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -166:sc= -0.0426 (180deg=-0.37) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 153:sc= -0.128 (180deg=-0.787) 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+ 150:sc= 0.699 (180deg=0.541) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -11.720 0.836 5.229 1.00 0.00 N ATOM 2 CA TYR A 1 -11.022 1.810 4.402 1.00 0.00 C ATOM 3 C TYR A 1 -9.981 1.126 3.556 1.00 0.00 C ATOM 4 O TYR A 1 -9.736 -0.077 3.708 1.00 0.00 O ATOM 5 CB TYR A 1 -10.340 2.877 5.271 1.00 0.00 C ATOM 6 CG TYR A 1 -11.283 3.701 6.106 1.00 0.00 C ATOM 7 CD1 TYR A 1 -11.432 3.467 7.468 1.00 0.00 C ATOM 8 CD2 TYR A 1 -12.033 4.715 5.532 1.00 0.00 C ATOM 9 CE1 TYR A 1 -12.298 4.219 8.224 1.00 0.00 C ATOM 10 CE2 TYR A 1 -12.898 5.470 6.283 1.00 0.00 C ATOM 11 CZ TYR A 1 -13.028 5.218 7.627 1.00 0.00 C ATOM 12 OH TYR A 1 -13.899 5.966 8.369 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.881 1.236 6.175 1.00 0.00 H new ATOM 0 H2 TYR A 1 -12.634 0.601 4.792 1.00 0.00 H new ATOM 0 H3 TYR A 1 -11.144 -0.026 5.311 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.759 2.291 3.759 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -9.625 2.386 5.931 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.771 3.544 4.624 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -10.858 2.682 7.939 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -11.935 4.914 4.475 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.404 4.026 9.281 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -13.473 6.258 5.820 1.00 0.00 H new ATOM 0 HH TYR A 1 -14.333 6.629 7.793 1.00 0.00 H new ATOM 24 N CYS A 2 -9.400 1.886 2.660 1.00 0.00 N ATOM 25 CA CYS A 2 -8.315 1.441 1.819 1.00 0.00 C ATOM 26 C CYS A 2 -7.034 1.623 2.621 1.00 0.00 C ATOM 27 O CYS A 2 -7.024 2.393 3.605 1.00 0.00 O ATOM 28 CB CYS A 2 -8.297 2.306 0.545 1.00 0.00 C ATOM 29 SG CYS A 2 -7.014 1.912 -0.698 1.00 0.00 S ATOM 0 H CYS A 2 -9.675 2.854 2.491 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.422 0.398 1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.272 2.225 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.174 3.347 0.843 1.00 0.00 H new ATOM 34 N GLN A 3 -5.970 0.976 2.228 1.00 0.00 N ATOM 35 CA GLN A 3 -4.751 1.051 3.004 1.00 0.00 C ATOM 36 C GLN A 3 -3.988 2.298 2.633 1.00 0.00 C ATOM 37 O GLN A 3 -3.838 2.617 1.458 1.00 0.00 O ATOM 38 CB GLN A 3 -3.856 -0.172 2.813 1.00 0.00 C ATOM 39 CG GLN A 3 -4.516 -1.522 3.055 1.00 0.00 C ATOM 40 CD GLN A 3 -5.211 -1.621 4.391 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.404 -1.352 4.509 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.482 -1.977 5.400 1.00 0.00 N ATOM 0 H GLN A 3 -5.916 0.398 1.389 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.040 1.081 4.055 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.466 -0.157 1.795 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.002 -0.081 3.484 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.240 -1.711 2.263 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.760 -2.304 2.989 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.494 -2.193 5.265 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.895 -2.041 6.330 1.00 0.00 H new ATOM 51 N LYS A 4 -3.558 3.014 3.637 1.00 0.00 N ATOM 52 CA LYS A 4 -2.828 4.242 3.448 1.00 0.00 C ATOM 53 C LYS A 4 -1.327 3.990 3.481 1.00 0.00 C ATOM 54 O LYS A 4 -0.879 2.893 3.785 1.00 0.00 O ATOM 55 CB LYS A 4 -3.189 5.242 4.549 1.00 0.00 C ATOM 56 CG LYS A 4 -4.661 5.578 4.624 1.00 0.00 C ATOM 57 CD LYS A 4 -4.944 6.557 5.740 1.00 0.00 C ATOM 58 CE LYS A 4 -6.422 6.864 5.831 1.00 0.00 C ATOM 59 NZ LYS A 4 -6.716 7.839 6.893 1.00 0.00 N ATOM 0 H LYS A 4 -3.704 2.762 4.615 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.100 4.649 2.474 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.871 4.838 5.510 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.626 6.161 4.388 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.989 6.001 3.674 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.237 4.666 4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.596 6.145 6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.387 7.479 5.570 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.771 7.253 4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.973 5.943 6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.739 8.022 6.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.406 7.458 7.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.211 8.727 6.699 1.00 0.00 H new ATOM 73 N TRP A 5 -0.568 5.047 3.246 1.00 0.00 N ATOM 74 CA TRP A 5 0.910 5.041 3.262 1.00 0.00 C ATOM 75 C TRP A 5 1.440 4.694 4.667 1.00 0.00 C ATOM 76 O TRP A 5 2.559 4.232 4.840 1.00 0.00 O ATOM 77 CB TRP A 5 1.427 6.435 2.829 1.00 0.00 C ATOM 78 CG TRP A 5 0.910 7.572 3.688 1.00 0.00 C ATOM 79 CD1 TRP A 5 1.532 8.140 4.765 1.00 0.00 C ATOM 80 CD2 TRP A 5 -0.346 8.257 3.549 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.738 9.126 5.303 1.00 0.00 N ATOM 82 CE2 TRP A 5 -0.416 9.216 4.578 1.00 0.00 C ATOM 83 CE3 TRP A 5 -1.417 8.151 2.656 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -1.510 10.054 4.736 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -2.499 8.985 2.817 1.00 0.00 C ATOM 86 CH2 TRP A 5 -2.539 9.922 3.847 1.00 0.00 C ATOM 0 H TRP A 5 -0.960 5.964 3.032 1.00 0.00 H new ATOM 0 HA TRP A 5 1.270 4.282 2.568 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.517 6.434 2.861 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.138 6.614 1.793 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.505 7.856 5.139 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.973 9.698 6.114 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.395 7.427 1.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.547 10.783 5.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.332 8.912 2.133 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.405 10.560 3.945 1.00 0.00 H new ATOM 97 N MET A 6 0.610 4.948 5.646 1.00 0.00 N ATOM 98 CA MET A 6 0.893 4.667 7.043 1.00 0.00 C ATOM 99 C MET A 6 0.623 3.191 7.356 1.00 0.00 C ATOM 100 O MET A 6 1.169 2.616 8.298 1.00 0.00 O ATOM 101 CB MET A 6 -0.033 5.548 7.896 1.00 0.00 C ATOM 102 CG MET A 6 -0.049 5.212 9.377 1.00 0.00 C ATOM 103 SD MET A 6 -1.278 6.155 10.304 1.00 0.00 S ATOM 104 CE MET A 6 -0.681 7.820 10.060 1.00 0.00 C ATOM 0 H MET A 6 -0.308 5.367 5.497 1.00 0.00 H new ATOM 0 HA MET A 6 1.940 4.878 7.261 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.269 6.589 7.778 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.048 5.465 7.508 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.248 4.147 9.500 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.939 5.402 9.797 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.175 8.490 10.763 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.396 7.849 10.227 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.898 8.139 9.041 1.00 0.00 H new ATOM 114 N TRP A 7 -0.181 2.597 6.533 1.00 0.00 N ATOM 115 CA TRP A 7 -0.701 1.265 6.757 1.00 0.00 C ATOM 116 C TRP A 7 0.131 0.236 6.011 1.00 0.00 C ATOM 117 O TRP A 7 1.168 0.566 5.401 1.00 0.00 O ATOM 118 CB TRP A 7 -2.182 1.189 6.297 1.00 0.00 C ATOM 119 CG TRP A 7 -3.136 2.118 7.029 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.825 3.241 7.741 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.562 2.012 7.086 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.952 3.818 8.246 1.00 0.00 N ATOM 123 CE2 TRP A 7 -5.033 3.092 7.857 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.483 1.114 6.568 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.380 3.291 8.118 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.818 1.312 6.822 1.00 0.00 C ATOM 127 CH2 TRP A 7 -7.257 2.393 7.592 1.00 0.00 C ATOM 0 H TRP A 7 -0.507 3.024 5.666 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.648 1.045 7.823 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.227 1.415 5.232 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.532 0.164 6.421 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.824 3.620 7.884 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.980 4.659 8.823 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.156 0.273 5.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.720 4.125 8.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.542 0.620 6.419 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.314 2.518 7.773 1.00 0.00 H new ATOM 138 N THR A 8 -0.287 -0.995 6.083 1.00 0.00 N ATOM 139 CA THR A 8 0.373 -2.085 5.416 1.00 0.00 C ATOM 140 C THR A 8 -0.681 -2.842 4.607 1.00 0.00 C ATOM 141 O THR A 8 -1.878 -2.593 4.799 1.00 0.00 O ATOM 142 CB THR A 8 1.007 -3.039 6.461 1.00 0.00 C ATOM 143 OG1 THR A 8 -0.021 -3.601 7.295 1.00 0.00 O ATOM 144 CG2 THR A 8 2.007 -2.300 7.352 1.00 0.00 C ATOM 0 H THR A 8 -1.110 -1.276 6.616 1.00 0.00 H new ATOM 0 HA THR A 8 1.163 -1.709 4.766 1.00 0.00 H new ATOM 0 HB THR A 8 1.530 -3.826 5.918 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.384 -4.204 7.952 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.434 -2.996 8.074 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.803 -1.882 6.736 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.497 -1.495 7.881 1.00 0.00 H new ATOM 152 N CYS A 9 -0.297 -3.743 3.708 1.00 0.00 N ATOM 153 CA CYS A 9 -1.329 -4.478 3.017 1.00 0.00 C ATOM 154 C CYS A 9 -1.029 -5.956 2.969 1.00 0.00 C ATOM 155 O CYS A 9 -0.008 -6.422 3.527 1.00 0.00 O ATOM 156 CB CYS A 9 -1.605 -3.903 1.632 1.00 0.00 C ATOM 157 SG CYS A 9 -0.173 -3.880 0.545 1.00 0.00 S ATOM 0 H CYS A 9 0.666 -3.968 3.456 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.246 -4.361 3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.396 -4.486 1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.980 -2.886 1.741 1.00 0.00 H new ATOM 162 N ASP A 10 -1.906 -6.689 2.330 1.00 0.00 N ATOM 163 CA ASP A 10 -1.843 -8.126 2.249 1.00 0.00 C ATOM 164 C ASP A 10 -2.662 -8.500 1.016 1.00 0.00 C ATOM 165 O ASP A 10 -2.968 -7.620 0.224 1.00 0.00 O ATOM 166 CB ASP A 10 -2.462 -8.710 3.541 1.00 0.00 C ATOM 167 CG ASP A 10 -2.297 -10.199 3.687 1.00 0.00 C ATOM 168 OD1 ASP A 10 -3.165 -10.942 3.215 1.00 0.00 O ATOM 169 OD2 ASP A 10 -1.294 -10.648 4.284 1.00 0.00 O ATOM 0 H ASP A 10 -2.706 -6.291 1.838 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.828 -8.514 2.162 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.008 -8.219 4.402 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.525 -8.470 3.562 1.00 0.00 H new ATOM 174 N SER A 11 -3.027 -9.743 0.847 1.00 0.00 N ATOM 175 CA SER A 11 -3.842 -10.148 -0.266 1.00 0.00 C ATOM 176 C SER A 11 -5.299 -9.823 0.059 1.00 0.00 C ATOM 177 O SER A 11 -6.124 -9.611 -0.830 1.00 0.00 O ATOM 178 CB SER A 11 -3.676 -11.639 -0.505 1.00 0.00 C ATOM 179 OG SER A 11 -2.305 -11.972 -0.649 1.00 0.00 O ATOM 0 H SER A 11 -2.768 -10.502 1.477 1.00 0.00 H new ATOM 0 HA SER A 11 -3.540 -9.618 -1.169 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.106 -12.196 0.327 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.223 -11.932 -1.401 1.00 0.00 H new ATOM 0 HG SER A 11 -2.217 -12.936 -0.800 1.00 0.00 H new ATOM 185 N GLU A 12 -5.595 -9.793 1.352 1.00 0.00 N ATOM 186 CA GLU A 12 -6.912 -9.441 1.823 1.00 0.00 C ATOM 187 C GLU A 12 -7.042 -7.921 1.885 1.00 0.00 C ATOM 188 O GLU A 12 -7.915 -7.336 1.240 1.00 0.00 O ATOM 189 CB GLU A 12 -7.174 -10.060 3.190 1.00 0.00 C ATOM 190 CG GLU A 12 -7.073 -11.569 3.201 1.00 0.00 C ATOM 191 CD GLU A 12 -7.362 -12.157 4.549 1.00 0.00 C ATOM 192 OE1 GLU A 12 -6.454 -12.213 5.390 1.00 0.00 O ATOM 193 OE2 GLU A 12 -8.497 -12.610 4.788 1.00 0.00 O ATOM 0 H GLU A 12 -4.929 -10.012 2.093 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.656 -9.833 1.129 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.462 -9.651 3.907 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.169 -9.768 3.527 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.771 -11.981 2.472 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.072 -11.865 2.887 1.00 0.00 H new ATOM 200 N ARG A 13 -6.160 -7.285 2.642 1.00 0.00 N ATOM 201 CA ARG A 13 -6.142 -5.829 2.745 1.00 0.00 C ATOM 202 C ARG A 13 -5.630 -5.233 1.457 1.00 0.00 C ATOM 203 O ARG A 13 -4.452 -5.379 1.127 1.00 0.00 O ATOM 204 CB ARG A 13 -5.252 -5.372 3.902 1.00 0.00 C ATOM 205 CG ARG A 13 -5.781 -5.640 5.301 1.00 0.00 C ATOM 206 CD ARG A 13 -6.955 -4.735 5.674 1.00 0.00 C ATOM 207 NE ARG A 13 -8.184 -5.063 4.954 1.00 0.00 N ATOM 208 CZ ARG A 13 -9.276 -4.286 4.901 1.00 0.00 C ATOM 209 NH1 ARG A 13 -9.288 -3.089 5.485 1.00 0.00 N ATOM 210 NH2 ARG A 13 -10.358 -4.717 4.274 1.00 0.00 N ATOM 0 H ARG A 13 -5.444 -7.754 3.197 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.160 -5.489 2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.283 -5.861 3.803 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.080 -4.300 3.800 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.094 -6.682 5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.976 -5.499 6.022 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.138 -4.811 6.746 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.686 -3.699 5.469 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.213 -5.951 4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.461 -2.754 5.979 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.124 -2.507 5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.360 -5.637 3.833 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.191 -4.129 4.231 1.00 0.00 H new ATOM 224 N LYS A 14 -6.493 -4.565 0.750 1.00 0.00 N ATOM 225 CA LYS A 14 -6.133 -3.992 -0.527 1.00 0.00 C ATOM 226 C LYS A 14 -5.578 -2.596 -0.362 1.00 0.00 C ATOM 227 O LYS A 14 -6.150 -1.762 0.356 1.00 0.00 O ATOM 228 CB LYS A 14 -7.273 -4.019 -1.585 1.00 0.00 C ATOM 229 CG LYS A 14 -8.580 -3.285 -1.251 1.00 0.00 C ATOM 230 CD LYS A 14 -9.474 -4.051 -0.290 1.00 0.00 C ATOM 231 CE LYS A 14 -10.785 -3.318 -0.073 1.00 0.00 C ATOM 232 NZ LYS A 14 -11.695 -4.053 0.826 1.00 0.00 N ATOM 0 H LYS A 14 -7.459 -4.399 1.033 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.352 -4.640 -0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.880 -3.598 -2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.517 -5.062 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.342 -2.313 -0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.128 -3.097 -2.174 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.671 -5.048 -0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.963 -4.181 0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.583 -2.332 0.345 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.275 -3.162 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.577 -3.514 0.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.911 -4.984 0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.240 -4.180 1.753 1.00 0.00 H new ATOM 246 N CYS A 15 -4.478 -2.350 -1.000 1.00 0.00 N ATOM 247 CA CYS A 15 -3.817 -1.085 -0.894 1.00 0.00 C ATOM 248 C CYS A 15 -4.313 -0.188 -2.022 1.00 0.00 C ATOM 249 O CYS A 15 -4.831 -0.688 -3.042 1.00 0.00 O ATOM 250 CB CYS A 15 -2.299 -1.290 -0.951 1.00 0.00 C ATOM 251 SG CYS A 15 -1.316 0.105 -0.334 1.00 0.00 S ATOM 0 H CYS A 15 -4.011 -3.020 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.044 -0.605 0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.045 -2.178 -0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.012 -1.489 -1.984 1.00 0.00 H new ATOM 256 N CYS A 16 -4.194 1.102 -1.857 1.00 0.00 N ATOM 257 CA CYS A 16 -4.709 2.038 -2.836 1.00 0.00 C ATOM 258 C CYS A 16 -3.869 2.058 -4.109 1.00 0.00 C ATOM 259 O CYS A 16 -2.658 1.789 -4.087 1.00 0.00 O ATOM 260 CB CYS A 16 -4.794 3.444 -2.243 1.00 0.00 C ATOM 261 SG CYS A 16 -5.953 3.647 -0.833 1.00 0.00 S ATOM 0 H CYS A 16 -3.743 1.536 -1.052 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.710 1.700 -3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.798 3.741 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.089 4.134 -3.033 1.00 0.00 H new ATOM 266 N LYS A 17 -4.516 2.340 -5.224 1.00 0.00 N ATOM 267 CA LYS A 17 -3.821 2.492 -6.469 1.00 0.00 C ATOM 268 C LYS A 17 -3.043 3.786 -6.404 1.00 0.00 C ATOM 269 O LYS A 17 -3.579 4.833 -6.002 1.00 0.00 O ATOM 270 CB LYS A 17 -4.784 2.470 -7.657 1.00 0.00 C ATOM 271 CG LYS A 17 -5.510 1.142 -7.819 1.00 0.00 C ATOM 272 CD LYS A 17 -6.437 1.150 -9.019 1.00 0.00 C ATOM 273 CE LYS A 17 -7.133 -0.189 -9.182 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.041 -0.216 -10.349 1.00 0.00 N ATOM 0 H LYS A 17 -5.526 2.467 -5.283 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.139 1.655 -6.622 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.519 3.265 -7.535 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.229 2.686 -8.570 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.780 0.340 -7.929 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.084 0.929 -6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.181 1.938 -8.902 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.868 1.380 -9.920 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.384 -0.974 -9.290 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.701 -0.412 -8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.492 -1.151 -10.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.773 0.514 -10.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.498 -0.030 -11.216 1.00 0.00 H new ATOM 288 N GLY A 18 -1.808 3.720 -6.761 1.00 0.00 N ATOM 289 CA GLY A 18 -0.929 4.833 -6.576 1.00 0.00 C ATOM 290 C GLY A 18 0.012 4.520 -5.446 1.00 0.00 C ATOM 291 O GLY A 18 0.804 5.349 -5.023 1.00 0.00 O ATOM 0 H GLY A 18 -1.376 2.901 -7.187 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.369 5.029 -7.491 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.501 5.734 -6.353 1.00 0.00 H new ATOM 295 N MET A 19 -0.131 3.322 -4.920 1.00 0.00 N ATOM 296 CA MET A 19 0.724 2.792 -3.891 1.00 0.00 C ATOM 297 C MET A 19 1.143 1.419 -4.319 1.00 0.00 C ATOM 298 O MET A 19 0.480 0.803 -5.157 1.00 0.00 O ATOM 299 CB MET A 19 -0.010 2.682 -2.548 1.00 0.00 C ATOM 300 CG MET A 19 -0.493 3.991 -1.976 1.00 0.00 C ATOM 301 SD MET A 19 -1.451 3.785 -0.475 1.00 0.00 S ATOM 302 CE MET A 19 -1.913 5.476 -0.163 1.00 0.00 C ATOM 0 H MET A 19 -0.866 2.676 -5.207 1.00 0.00 H new ATOM 0 HA MET A 19 1.576 3.458 -3.756 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.866 2.019 -2.672 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.656 2.210 -1.825 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.365 4.630 -1.768 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.100 4.505 -2.721 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.848 5.500 0.396 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.131 5.966 0.417 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.043 5.998 -1.111 1.00 0.00 H new ATOM 312 N VAL A 20 2.204 0.938 -3.773 1.00 0.00 N ATOM 313 CA VAL A 20 2.653 -0.384 -4.071 1.00 0.00 C ATOM 314 C VAL A 20 2.343 -1.241 -2.873 1.00 0.00 C ATOM 315 O VAL A 20 2.704 -0.888 -1.738 1.00 0.00 O ATOM 316 CB VAL A 20 4.177 -0.425 -4.386 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.637 -1.845 -4.695 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.503 0.493 -5.558 1.00 0.00 C ATOM 0 H VAL A 20 2.787 1.446 -3.108 1.00 0.00 H new ATOM 0 HA VAL A 20 2.144 -0.751 -4.962 1.00 0.00 H new ATOM 0 HB VAL A 20 4.710 -0.077 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.705 -1.842 -4.911 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.442 -2.486 -3.835 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.093 -2.224 -5.560 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.572 0.453 -5.765 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.950 0.168 -6.439 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.220 1.516 -5.309 1.00 0.00 H new ATOM 328 N CYS A 21 1.635 -2.313 -3.108 1.00 0.00 N ATOM 329 CA CYS A 21 1.240 -3.196 -2.056 1.00 0.00 C ATOM 330 C CYS A 21 2.409 -4.099 -1.718 1.00 0.00 C ATOM 331 O CYS A 21 3.098 -4.597 -2.621 1.00 0.00 O ATOM 332 CB CYS A 21 0.009 -4.018 -2.461 1.00 0.00 C ATOM 333 SG CYS A 21 -0.740 -4.952 -1.081 1.00 0.00 S ATOM 0 H CYS A 21 1.318 -2.594 -4.036 1.00 0.00 H new ATOM 0 HA CYS A 21 0.962 -2.615 -1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.740 -3.349 -2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.293 -4.716 -3.248 1.00 0.00 H new ATOM 338 N ARG A 22 2.640 -4.285 -0.438 1.00 0.00 N ATOM 339 CA ARG A 22 3.746 -5.018 0.061 1.00 0.00 C ATOM 340 C ARG A 22 3.472 -5.261 1.552 1.00 0.00 C ATOM 341 O ARG A 22 2.315 -5.010 2.035 1.00 0.00 O ATOM 342 CB ARG A 22 4.986 -4.139 -0.152 1.00 0.00 C ATOM 343 CG ARG A 22 6.316 -4.847 -0.126 1.00 0.00 C ATOM 344 CD ARG A 22 7.369 -3.924 -0.660 1.00 0.00 C ATOM 345 NE ARG A 22 8.685 -4.546 -0.712 1.00 0.00 N ATOM 346 CZ ARG A 22 9.775 -3.975 -1.226 1.00 0.00 C ATOM 347 NH1 ARG A 22 9.712 -2.761 -1.754 1.00 0.00 N ATOM 348 NH2 ARG A 22 10.918 -4.625 -1.223 1.00 0.00 N ATOM 0 H ARG A 22 2.036 -3.913 0.294 1.00 0.00 H new ATOM 0 HA ARG A 22 3.901 -5.977 -0.433 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.886 -3.633 -1.112 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.994 -3.366 0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.562 -5.150 0.892 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.271 -5.755 -0.727 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.086 -3.596 -1.660 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.417 -3.033 -0.034 1.00 0.00 H new ATOM 0 HE ARG A 22 8.780 -5.486 -0.328 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.825 -2.257 -1.769 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.550 -2.331 -2.145 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.970 -5.564 -0.828 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.753 -4.190 -1.616 1.00 0.00 H new ATOM 362 N LEU A 23 4.501 -5.710 2.302 1.00 0.00 N ATOM 363 CA LEU A 23 4.399 -5.903 3.760 1.00 0.00 C ATOM 364 C LEU A 23 3.933 -4.621 4.426 1.00 0.00 C ATOM 365 O LEU A 23 3.370 -4.651 5.514 1.00 0.00 O ATOM 366 CB LEU A 23 5.729 -6.367 4.410 1.00 0.00 C ATOM 367 CG LEU A 23 6.249 -7.780 4.073 1.00 0.00 C ATOM 368 CD1 LEU A 23 6.774 -7.869 2.660 1.00 0.00 C ATOM 369 CD2 LEU A 23 7.308 -8.223 5.069 1.00 0.00 C ATOM 0 H LEU A 23 5.416 -5.946 1.917 1.00 0.00 H new ATOM 0 HA LEU A 23 3.670 -6.699 3.914 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.503 -5.652 4.132 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.611 -6.304 5.492 1.00 0.00 H new ATOM 0 HG LEU A 23 5.399 -8.459 4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.129 -8.881 2.467 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.976 -7.625 1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.596 -7.165 2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.657 -9.222 4.808 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.146 -7.527 5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.881 -8.238 6.072 1.00 0.00 H new ATOM 381 N TRP A 24 4.164 -3.509 3.755 1.00 0.00 N ATOM 382 CA TRP A 24 3.691 -2.231 4.164 1.00 0.00 C ATOM 383 C TRP A 24 3.193 -1.525 2.895 1.00 0.00 C ATOM 384 O TRP A 24 3.531 -1.964 1.798 1.00 0.00 O ATOM 385 CB TRP A 24 4.810 -1.420 4.848 1.00 0.00 C ATOM 386 CG TRP A 24 5.824 -0.796 3.923 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.846 0.499 3.541 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.947 -1.419 3.275 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.900 0.736 2.700 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.591 -0.419 2.520 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.469 -2.707 3.258 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.724 -0.671 1.761 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.598 -2.956 2.503 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.213 -1.941 1.765 1.00 0.00 C ATOM 0 H TRP A 24 4.702 -3.485 2.889 1.00 0.00 H new ATOM 0 HA TRP A 24 2.889 -2.327 4.896 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.350 -0.629 5.440 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.335 -2.075 5.544 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.131 1.245 3.855 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.129 1.635 2.277 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.000 -3.498 3.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.200 0.111 1.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.013 -3.953 2.482 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.095 -2.169 1.185 1.00 0.00 H new ATOM 405 N CYS A 25 2.395 -0.497 3.021 1.00 0.00 N ATOM 406 CA CYS A 25 1.966 0.248 1.848 1.00 0.00 C ATOM 407 C CYS A 25 2.887 1.396 1.594 1.00 0.00 C ATOM 408 O CYS A 25 3.232 2.148 2.512 1.00 0.00 O ATOM 409 CB CYS A 25 0.531 0.744 1.955 1.00 0.00 C ATOM 410 SG CYS A 25 -0.723 -0.490 1.526 1.00 0.00 S ATOM 0 H CYS A 25 2.028 -0.153 3.909 1.00 0.00 H new ATOM 0 HA CYS A 25 2.003 -0.445 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.353 1.085 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.409 1.609 1.303 1.00 0.00 H new ATOM 415 N LYS A 26 3.310 1.534 0.373 1.00 0.00 N ATOM 416 CA LYS A 26 4.199 2.586 0.026 1.00 0.00 C ATOM 417 C LYS A 26 3.684 3.315 -1.178 1.00 0.00 C ATOM 418 O LYS A 26 3.496 2.712 -2.234 1.00 0.00 O ATOM 419 CB LYS A 26 5.597 2.050 -0.226 1.00 0.00 C ATOM 420 CG LYS A 26 6.577 3.139 -0.556 1.00 0.00 C ATOM 421 CD LYS A 26 7.988 2.629 -0.618 1.00 0.00 C ATOM 422 CE LYS A 26 8.943 3.764 -0.883 1.00 0.00 C ATOM 423 NZ LYS A 26 10.338 3.317 -0.853 1.00 0.00 N ATOM 0 H LYS A 26 3.048 0.923 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 26 4.255 3.285 0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.941 1.511 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.566 1.332 -1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.312 3.587 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.509 3.927 0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.246 2.139 0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.077 1.879 -1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.723 4.205 -1.855 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.795 4.545 -0.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.966 4.125 -1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.555 2.919 0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.485 2.589 -1.581 1.00 0.00 H new ATOM 437 N LYS A 27 3.474 4.598 -1.036 1.00 0.00 N ATOM 438 CA LYS A 27 2.914 5.391 -2.102 1.00 0.00 C ATOM 439 C LYS A 27 3.916 5.599 -3.224 1.00 0.00 C ATOM 440 O LYS A 27 5.129 5.702 -2.995 1.00 0.00 O ATOM 441 CB LYS A 27 2.340 6.705 -1.563 1.00 0.00 C ATOM 442 CG LYS A 27 3.359 7.662 -0.952 1.00 0.00 C ATOM 443 CD LYS A 27 2.690 8.738 -0.089 1.00 0.00 C ATOM 444 CE LYS A 27 1.655 9.573 -0.847 1.00 0.00 C ATOM 445 NZ LYS A 27 2.237 10.329 -1.976 1.00 0.00 N ATOM 0 H LYS A 27 3.684 5.120 -0.185 1.00 0.00 H new ATOM 0 HA LYS A 27 2.080 4.841 -2.538 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.827 7.218 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.588 6.471 -0.809 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.067 7.098 -0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.931 8.139 -1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.206 8.260 0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.457 9.401 0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.871 8.916 -1.223 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.182 10.270 -0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.489 10.875 -2.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.967 10.979 -1.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.665 9.666 -2.654 1.00 0.00 H new ATOM 459 N LYS A 28 3.419 5.583 -4.422 1.00 0.00 N ATOM 460 CA LYS A 28 4.232 5.740 -5.599 1.00 0.00 C ATOM 461 C LYS A 28 4.344 7.224 -5.837 1.00 0.00 C ATOM 462 O LYS A 28 3.332 7.897 -6.023 1.00 0.00 O ATOM 463 CB LYS A 28 3.544 5.070 -6.808 1.00 0.00 C ATOM 464 CG LYS A 28 4.432 4.853 -8.038 1.00 0.00 C ATOM 465 CD LYS A 28 5.413 3.707 -7.811 1.00 0.00 C ATOM 466 CE LYS A 28 6.286 3.426 -9.035 1.00 0.00 C ATOM 467 NZ LYS A 28 7.254 4.511 -9.325 1.00 0.00 N ATOM 0 H LYS A 28 2.426 5.459 -4.618 1.00 0.00 H new ATOM 0 HA LYS A 28 5.211 5.278 -5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.151 4.104 -6.491 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.690 5.680 -7.102 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.810 4.637 -8.906 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.982 5.768 -8.260 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.052 3.944 -6.961 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.858 2.806 -7.551 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.830 2.495 -8.879 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.645 3.278 -9.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.102 4.109 -9.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.817 5.203 -9.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.523 4.983 -8.438 1.00 0.00 H new ATOM 481 N LEU A 29 5.537 7.738 -5.778 1.00 0.00 N ATOM 482 CA LEU A 29 5.754 9.161 -5.944 1.00 0.00 C ATOM 483 C LEU A 29 5.468 9.542 -7.384 1.00 0.00 C ATOM 484 O LEU A 29 4.713 10.482 -7.671 1.00 0.00 O ATOM 485 CB LEU A 29 7.192 9.518 -5.558 1.00 0.00 C ATOM 486 CG LEU A 29 7.627 9.081 -4.150 1.00 0.00 C ATOM 487 CD1 LEU A 29 9.063 9.483 -3.878 1.00 0.00 C ATOM 488 CD2 LEU A 29 6.702 9.652 -3.087 1.00 0.00 C ATOM 0 H LEU A 29 6.386 7.196 -5.615 1.00 0.00 H new ATOM 0 HA LEU A 29 5.081 9.718 -5.292 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.868 9.066 -6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.314 10.598 -5.638 1.00 0.00 H new ATOM 0 HG LEU A 29 7.561 7.994 -4.106 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.347 9.163 -2.876 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.718 9.010 -4.609 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.158 10.566 -3.953 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.035 9.326 -2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.722 10.741 -3.134 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.686 9.299 -3.262 1.00 0.00 H new ATOM 500 N TRP A 30 6.030 8.777 -8.270 1.00 0.00 N ATOM 501 CA TRP A 30 5.847 8.948 -9.672 1.00 0.00 C ATOM 502 C TRP A 30 5.986 7.589 -10.277 1.00 0.00 C ATOM 503 O TRP A 30 7.114 7.057 -10.276 1.00 0.00 O ATOM 504 CB TRP A 30 6.879 9.925 -10.248 1.00 0.00 C ATOM 505 CG TRP A 30 6.666 10.284 -11.688 1.00 0.00 C ATOM 506 CD1 TRP A 30 5.886 11.290 -12.163 1.00 0.00 C ATOM 507 CD2 TRP A 30 7.253 9.657 -12.841 1.00 0.00 C ATOM 508 NE1 TRP A 30 5.944 11.324 -13.535 1.00 0.00 N ATOM 509 CE2 TRP A 30 6.776 10.337 -13.975 1.00 0.00 C ATOM 510 CE3 TRP A 30 8.134 8.589 -13.022 1.00 0.00 C ATOM 511 CZ2 TRP A 30 7.147 9.986 -15.267 1.00 0.00 C ATOM 512 CZ3 TRP A 30 8.502 8.240 -14.305 1.00 0.00 C ATOM 513 CH2 TRP A 30 8.009 8.938 -15.412 1.00 0.00 C ATOM 514 OXT TRP A 30 4.977 7.006 -10.688 1.00 0.00 O ATOM 0 H TRP A 30 6.643 7.998 -8.028 1.00 0.00 H new ATOM 0 HA TRP A 30 4.870 9.377 -9.895 1.00 0.00 H new ATOM 0 HB2 TRP A 30 6.865 10.839 -9.654 1.00 0.00 H new ATOM 0 HB3 TRP A 30 7.872 9.489 -10.139 1.00 0.00 H new ATOM 0 HD1 TRP A 30 5.305 11.964 -11.551 1.00 0.00 H new ATOM 0 HE1 TRP A 30 5.444 11.984 -14.131 1.00 0.00 H new ATOM 0 HE3 TRP A 30 8.521 8.046 -12.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.768 10.522 -16.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 9.182 7.415 -14.457 1.00 0.00 H new ATOM 0 HH2 TRP A 30 8.317 8.641 -16.404 1.00 0.00 H new TER 525 TRP A 30