USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 TRP N :NH3+ 147:sc= 0.0377 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= -0.0421 (180deg=-0.337) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -1.6 F(o=-4.4!,f=-1.6) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.089) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -1.963 11.230 -9.749 1.00 0.00 N ATOM 2 CA TRP A 1 -2.794 10.131 -10.323 1.00 0.00 C ATOM 3 C TRP A 1 -3.186 9.135 -9.228 1.00 0.00 C ATOM 4 O TRP A 1 -2.536 9.031 -8.207 1.00 0.00 O ATOM 5 CB TRP A 1 -1.898 9.461 -11.363 1.00 0.00 C ATOM 6 CG TRP A 1 -2.198 10.027 -12.715 1.00 0.00 C ATOM 7 CD1 TRP A 1 -3.417 10.032 -13.300 1.00 0.00 C ATOM 8 CD2 TRP A 1 -1.289 10.670 -13.656 1.00 0.00 C ATOM 9 NE1 TRP A 1 -3.316 10.635 -14.540 1.00 0.00 N ATOM 10 CE2 TRP A 1 -2.025 11.045 -14.805 1.00 0.00 C ATOM 11 CE3 TRP A 1 0.087 10.961 -13.625 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -1.416 11.684 -15.886 1.00 0.00 C ATOM 13 CZ3 TRP A 1 0.702 11.605 -14.711 1.00 0.00 C ATOM 14 CH2 TRP A 1 -0.049 11.967 -15.840 1.00 0.00 C ATOM 0 H1 TRP A 1 -1.272 11.549 -10.458 1.00 0.00 H new ATOM 0 H2 TRP A 1 -2.577 12.025 -9.481 1.00 0.00 H new ATOM 0 H3 TRP A 1 -1.460 10.882 -8.908 1.00 0.00 H new ATOM 0 HA TRP A 1 -3.722 10.500 -10.761 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -0.849 9.622 -11.114 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -2.064 8.384 -11.362 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -4.322 9.630 -12.869 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -4.100 10.761 -15.181 1.00 0.00 H new ATOM 0 HE3 TRP A 1 0.674 10.687 -12.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -1.998 11.958 -16.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.759 11.823 -14.677 1.00 0.00 H new ATOM 0 HH2 TRP A 1 0.429 12.463 -16.672 1.00 0.00 H new ATOM 27 N LEU A 2 -4.246 8.402 -9.434 1.00 0.00 N ATOM 28 CA LEU A 2 -4.683 7.413 -8.407 1.00 0.00 C ATOM 29 C LEU A 2 -4.869 6.034 -9.045 1.00 0.00 C ATOM 30 O LEU A 2 -5.374 5.914 -10.144 1.00 0.00 O ATOM 31 CB LEU A 2 -6.018 7.946 -7.890 1.00 0.00 C ATOM 32 CG LEU A 2 -6.644 6.919 -6.946 1.00 0.00 C ATOM 33 CD1 LEU A 2 -7.443 7.642 -5.862 1.00 0.00 C ATOM 34 CD2 LEU A 2 -7.576 6.001 -7.741 1.00 0.00 C ATOM 0 H LEU A 2 -4.829 8.445 -10.270 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.951 7.297 -7.608 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.867 8.891 -7.368 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.690 8.146 -8.725 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.857 6.325 -6.480 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.889 6.910 -5.189 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.780 8.297 -5.297 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.231 8.236 -6.326 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.024 5.268 -7.070 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.363 6.595 -8.206 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.006 5.485 -8.514 1.00 0.00 H new ATOM 46 N GLY A 3 -4.470 4.991 -8.367 1.00 0.00 N ATOM 47 CA GLY A 3 -4.633 3.627 -8.943 1.00 0.00 C ATOM 48 C GLY A 3 -3.897 2.596 -8.081 1.00 0.00 C ATOM 49 O GLY A 3 -4.238 1.430 -8.072 1.00 0.00 O ATOM 0 H GLY A 3 -4.040 5.025 -7.443 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.691 3.373 -9.002 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.243 3.605 -9.961 1.00 0.00 H new ATOM 53 N CYS A 4 -2.884 3.007 -7.365 1.00 0.00 N ATOM 54 CA CYS A 4 -2.132 2.031 -6.519 1.00 0.00 C ATOM 55 C CYS A 4 -1.594 2.710 -5.256 1.00 0.00 C ATOM 56 O CYS A 4 -1.834 3.876 -5.011 1.00 0.00 O ATOM 57 CB CYS A 4 -0.972 1.565 -7.397 1.00 0.00 C ATOM 58 SG CYS A 4 -1.285 -0.114 -7.986 1.00 0.00 S ATOM 0 H CYS A 4 -2.546 3.969 -7.328 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.765 1.207 -6.190 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.851 2.240 -8.244 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.041 1.594 -6.831 1.00 0.00 H new ATOM 63 N ALA A 5 -0.855 1.984 -4.460 1.00 0.00 N ATOM 64 CA ALA A 5 -0.282 2.573 -3.216 1.00 0.00 C ATOM 65 C ALA A 5 1.241 2.658 -3.343 1.00 0.00 C ATOM 66 O ALA A 5 1.852 1.901 -4.073 1.00 0.00 O ATOM 67 CB ALA A 5 -0.674 1.606 -2.098 1.00 0.00 C ATOM 0 H ALA A 5 -0.623 1.004 -4.619 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.649 3.581 -3.023 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.287 1.973 -1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.760 1.534 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.255 0.621 -2.305 1.00 0.00 H new ATOM 73 N ARG A 6 1.861 3.569 -2.647 1.00 0.00 N ATOM 74 CA ARG A 6 3.345 3.690 -2.743 1.00 0.00 C ATOM 75 C ARG A 6 4.009 3.003 -1.546 1.00 0.00 C ATOM 76 O ARG A 6 3.396 2.223 -0.849 1.00 0.00 O ATOM 77 CB ARG A 6 3.626 5.193 -2.724 1.00 0.00 C ATOM 78 CG ARG A 6 2.716 5.899 -3.733 1.00 0.00 C ATOM 79 CD ARG A 6 3.569 6.517 -4.844 1.00 0.00 C ATOM 80 NE ARG A 6 2.614 6.783 -5.955 1.00 0.00 N ATOM 81 CZ ARG A 6 3.044 6.834 -7.186 1.00 0.00 C ATOM 82 NH1 ARG A 6 4.324 6.898 -7.429 1.00 0.00 N ATOM 83 NH2 ARG A 6 2.192 6.821 -8.174 1.00 0.00 N ATOM 0 H ARG A 6 1.409 4.233 -2.018 1.00 0.00 H new ATOM 0 HA ARG A 6 3.740 3.216 -3.641 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.456 5.592 -1.724 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.671 5.381 -2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.006 5.189 -4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.133 6.673 -3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.051 7.435 -4.508 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.362 5.838 -5.158 1.00 0.00 H new ATOM 0 HE ARG A 6 1.624 6.925 -5.754 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.990 6.908 -6.656 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.659 6.938 -8.392 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.191 6.771 -7.984 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.527 6.861 -9.137 1.00 0.00 H new ATOM 97 N VAL A 7 5.260 3.286 -1.303 1.00 0.00 N ATOM 98 CA VAL A 7 5.958 2.645 -0.151 1.00 0.00 C ATOM 99 C VAL A 7 5.712 3.440 1.133 1.00 0.00 C ATOM 100 O VAL A 7 6.637 3.862 1.799 1.00 0.00 O ATOM 101 CB VAL A 7 7.441 2.660 -0.522 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.985 4.084 -0.394 1.00 0.00 C ATOM 103 CG2 VAL A 7 8.208 1.733 0.424 1.00 0.00 C ATOM 0 H VAL A 7 5.828 3.932 -1.851 1.00 0.00 H new ATOM 0 HA VAL A 7 5.598 1.633 0.034 1.00 0.00 H new ATOM 0 HB VAL A 7 7.564 2.317 -1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.042 4.095 -0.658 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.436 4.745 -1.065 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.864 4.429 0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.266 1.741 0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.085 2.078 1.451 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.820 0.719 0.334 1.00 0.00 H new ATOM 113 N LYS A 8 4.469 3.631 1.490 1.00 0.00 N ATOM 114 CA LYS A 8 4.134 4.378 2.732 1.00 0.00 C ATOM 115 C LYS A 8 2.661 4.793 2.715 1.00 0.00 C ATOM 116 O LYS A 8 2.303 5.870 3.150 1.00 0.00 O ATOM 117 CB LYS A 8 5.034 5.616 2.743 1.00 0.00 C ATOM 118 CG LYS A 8 6.015 5.519 3.913 1.00 0.00 C ATOM 119 CD LYS A 8 5.954 6.803 4.744 1.00 0.00 C ATOM 120 CE LYS A 8 4.759 6.741 5.699 1.00 0.00 C ATOM 121 NZ LYS A 8 5.240 7.383 6.954 1.00 0.00 N ATOM 0 H LYS A 8 3.662 3.295 0.964 1.00 0.00 H new ATOM 0 HA LYS A 8 4.292 3.766 3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.579 5.692 1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.429 6.518 2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.769 4.659 4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.027 5.363 3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.878 6.927 5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.863 7.669 4.088 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.898 7.269 5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.447 5.712 5.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.477 7.380 7.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.056 6.855 7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.524 8.364 6.756 1.00 0.00 H new ATOM 135 N GLU A 9 1.805 3.947 2.214 1.00 0.00 N ATOM 136 CA GLU A 9 0.356 4.288 2.165 1.00 0.00 C ATOM 137 C GLU A 9 -0.462 3.247 2.912 1.00 0.00 C ATOM 138 O GLU A 9 -0.252 2.055 2.792 1.00 0.00 O ATOM 139 CB GLU A 9 0.000 4.291 0.679 1.00 0.00 C ATOM 140 CG GLU A 9 -1.463 4.705 0.505 1.00 0.00 C ATOM 141 CD GLU A 9 -1.666 6.117 1.059 1.00 0.00 C ATOM 142 OE1 GLU A 9 -0.891 6.989 0.702 1.00 0.00 O ATOM 143 OE2 GLU A 9 -2.593 6.302 1.831 1.00 0.00 O ATOM 0 H GLU A 9 2.047 3.031 1.835 1.00 0.00 H new ATOM 0 HA GLU A 9 0.144 5.247 2.637 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.650 4.980 0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.162 3.301 0.253 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.737 4.674 -0.549 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.115 4.002 1.024 1.00 0.00 H new ATOM 150 N ALA A 10 -1.400 3.707 3.681 1.00 0.00 N ATOM 151 CA ALA A 10 -2.267 2.790 4.454 1.00 0.00 C ATOM 152 C ALA A 10 -2.799 1.681 3.545 1.00 0.00 C ATOM 153 O ALA A 10 -3.548 1.928 2.622 1.00 0.00 O ATOM 154 CB ALA A 10 -3.397 3.691 4.927 1.00 0.00 C ATOM 0 H ALA A 10 -1.605 4.698 3.808 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.752 2.293 5.276 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.105 3.108 5.516 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.989 4.494 5.541 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.908 4.118 4.064 1.00 0.00 H new ATOM 160 N CYS A 11 -2.415 0.461 3.794 1.00 0.00 N ATOM 161 CA CYS A 11 -2.900 -0.656 2.936 1.00 0.00 C ATOM 162 C CYS A 11 -2.965 -1.957 3.743 1.00 0.00 C ATOM 163 O CYS A 11 -2.531 -2.016 4.877 1.00 0.00 O ATOM 164 CB CYS A 11 -1.868 -0.759 1.808 1.00 0.00 C ATOM 165 SG CYS A 11 -0.346 -1.517 2.434 1.00 0.00 S ATOM 0 H CYS A 11 -1.789 0.189 4.552 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.905 -0.481 2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.270 -1.354 0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.653 0.232 1.408 1.00 0.00 H new ATOM 170 N GLY A 12 -3.502 -2.998 3.168 1.00 0.00 N ATOM 171 CA GLY A 12 -3.592 -4.291 3.904 1.00 0.00 C ATOM 172 C GLY A 12 -4.946 -4.952 3.634 1.00 0.00 C ATOM 173 O GLY A 12 -5.090 -5.711 2.696 1.00 0.00 O ATOM 0 H GLY A 12 -3.882 -3.009 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.785 -4.954 3.592 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.468 -4.120 4.973 1.00 0.00 H new ATOM 177 N PRO A 13 -5.894 -4.645 4.478 1.00 0.00 N ATOM 178 CA PRO A 13 -7.257 -5.223 4.345 1.00 0.00 C ATOM 179 C PRO A 13 -7.986 -4.621 3.138 1.00 0.00 C ATOM 180 O PRO A 13 -7.864 -5.099 2.028 1.00 0.00 O ATOM 181 CB PRO A 13 -7.940 -4.826 5.652 1.00 0.00 C ATOM 182 CG PRO A 13 -7.207 -3.606 6.112 1.00 0.00 C ATOM 183 CD PRO A 13 -5.788 -3.738 5.625 1.00 0.00 C ATOM 0 HA PRO A 13 -7.251 -6.301 4.181 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.998 -4.617 5.497 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.878 -5.626 6.390 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.670 -2.704 5.712 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.236 -3.525 7.199 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.373 -2.773 5.334 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.136 -4.145 6.398 1.00 0.00 H new ATOM 191 N TRP A 14 -8.746 -3.579 3.345 1.00 0.00 N ATOM 192 CA TRP A 14 -9.480 -2.955 2.207 1.00 0.00 C ATOM 193 C TRP A 14 -9.011 -1.512 2.009 1.00 0.00 C ATOM 194 O TRP A 14 -9.771 -0.648 1.620 1.00 0.00 O ATOM 195 CB TRP A 14 -10.952 -2.989 2.618 1.00 0.00 C ATOM 196 CG TRP A 14 -11.730 -3.784 1.619 1.00 0.00 C ATOM 197 CD1 TRP A 14 -11.406 -5.027 1.193 1.00 0.00 C ATOM 198 CD2 TRP A 14 -12.952 -3.416 0.915 1.00 0.00 C ATOM 199 NE1 TRP A 14 -12.351 -5.444 0.273 1.00 0.00 N ATOM 200 CE2 TRP A 14 -13.324 -4.487 0.069 1.00 0.00 C ATOM 201 CE3 TRP A 14 -13.766 -2.268 0.928 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -14.463 -4.423 -0.736 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -14.913 -2.201 0.120 1.00 0.00 C ATOM 204 CH2 TRP A 14 -15.260 -3.276 -0.710 1.00 0.00 C ATOM 0 H TRP A 14 -8.890 -3.134 4.251 1.00 0.00 H new ATOM 0 HA TRP A 14 -9.309 -3.478 1.266 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -11.054 -3.431 3.609 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -11.347 -1.975 2.679 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -10.550 -5.600 1.518 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -12.331 -6.349 -0.197 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -13.507 -1.434 1.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -14.726 -5.254 -1.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -15.531 -1.316 0.138 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -16.143 -3.218 -1.329 1.00 0.00 H new ATOM 215 N GLU A 15 -7.761 -1.247 2.273 1.00 0.00 N ATOM 216 CA GLU A 15 -7.243 0.139 2.100 1.00 0.00 C ATOM 217 C GLU A 15 -6.650 0.308 0.698 1.00 0.00 C ATOM 218 O GLU A 15 -6.686 -0.595 -0.114 1.00 0.00 O ATOM 219 CB GLU A 15 -6.156 0.287 3.165 1.00 0.00 C ATOM 220 CG GLU A 15 -6.805 0.559 4.523 1.00 0.00 C ATOM 221 CD GLU A 15 -7.664 1.821 4.436 1.00 0.00 C ATOM 222 OE1 GLU A 15 -7.181 2.808 3.907 1.00 0.00 O ATOM 223 OE2 GLU A 15 -8.793 1.779 4.899 1.00 0.00 O ATOM 0 H GLU A 15 -7.077 -1.929 2.600 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.024 0.892 2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.554 -0.620 3.213 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.483 1.103 2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.419 -0.291 4.821 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.037 0.681 5.287 1.00 0.00 H new ATOM 230 N TRP A 16 -6.109 1.459 0.407 1.00 0.00 N ATOM 231 CA TRP A 16 -5.518 1.683 -0.944 1.00 0.00 C ATOM 232 C TRP A 16 -4.706 0.456 -1.373 1.00 0.00 C ATOM 233 O TRP A 16 -3.907 -0.054 -0.614 1.00 0.00 O ATOM 234 CB TRP A 16 -4.610 2.902 -0.778 1.00 0.00 C ATOM 235 CG TRP A 16 -5.419 4.160 -0.871 1.00 0.00 C ATOM 236 CD1 TRP A 16 -4.898 5.404 -0.990 1.00 0.00 C ATOM 237 CD2 TRP A 16 -6.871 4.326 -0.857 1.00 0.00 C ATOM 238 NE1 TRP A 16 -5.932 6.321 -1.050 1.00 0.00 N ATOM 239 CE2 TRP A 16 -7.165 5.708 -0.971 1.00 0.00 C ATOM 240 CE3 TRP A 16 -7.952 3.428 -0.756 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -8.479 6.179 -0.985 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -9.274 3.900 -0.772 1.00 0.00 C ATOM 243 CH2 TRP A 16 -9.537 5.272 -0.886 1.00 0.00 C ATOM 0 H TRP A 16 -6.050 2.253 1.044 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.277 1.843 -1.710 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.100 2.858 0.185 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -3.838 2.898 -1.548 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.845 5.642 -1.031 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.799 7.328 -1.142 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -7.762 2.369 -0.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -8.676 7.237 -1.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -10.094 3.201 -0.696 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -10.557 5.628 -0.897 1.00 0.00 H new ATOM 254 N PRO A 17 -4.946 0.019 -2.582 1.00 0.00 N ATOM 255 CA PRO A 17 -4.233 -1.167 -3.120 1.00 0.00 C ATOM 256 C PRO A 17 -2.777 -0.824 -3.444 1.00 0.00 C ATOM 257 O PRO A 17 -2.461 0.280 -3.841 1.00 0.00 O ATOM 258 CB PRO A 17 -5.004 -1.499 -4.395 1.00 0.00 C ATOM 259 CG PRO A 17 -5.641 -0.210 -4.808 1.00 0.00 C ATOM 260 CD PRO A 17 -5.893 0.582 -3.551 1.00 0.00 C ATOM 0 HA PRO A 17 -4.198 -1.997 -2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.339 -1.877 -5.171 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.753 -2.270 -4.214 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.990 0.341 -5.487 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.574 -0.395 -5.341 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.718 1.646 -3.708 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.923 0.475 -3.211 1.00 0.00 H new ATOM 268 N CYS A 18 -1.888 -1.764 -3.278 1.00 0.00 N ATOM 269 CA CYS A 18 -0.449 -1.500 -3.575 1.00 0.00 C ATOM 270 C CYS A 18 -0.054 -2.173 -4.893 1.00 0.00 C ATOM 271 O CYS A 18 -0.424 -3.300 -5.157 1.00 0.00 O ATOM 272 CB CYS A 18 0.312 -2.126 -2.405 1.00 0.00 C ATOM 273 SG CYS A 18 1.676 -1.045 -1.912 1.00 0.00 S ATOM 0 H CYS A 18 -2.095 -2.707 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.233 -0.437 -3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.362 -2.283 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.697 -3.105 -2.692 1.00 0.00 H new ATOM 278 N CYS A 19 0.696 -1.497 -5.721 1.00 0.00 N ATOM 279 CA CYS A 19 1.111 -2.117 -7.013 1.00 0.00 C ATOM 280 C CYS A 19 2.219 -3.149 -6.781 1.00 0.00 C ATOM 281 O CYS A 19 2.387 -3.659 -5.692 1.00 0.00 O ATOM 282 CB CYS A 19 1.617 -0.962 -7.877 1.00 0.00 C ATOM 283 SG CYS A 19 0.349 -0.528 -9.095 1.00 0.00 S ATOM 0 H CYS A 19 1.037 -0.549 -5.561 1.00 0.00 H new ATOM 0 HA CYS A 19 0.287 -2.645 -7.493 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.848 -0.099 -7.252 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.540 -1.247 -8.381 1.00 0.00 H new ATOM 288 N SER A 20 2.968 -3.466 -7.802 1.00 0.00 N ATOM 289 CA SER A 20 4.059 -4.470 -7.644 1.00 0.00 C ATOM 290 C SER A 20 5.306 -3.815 -7.042 1.00 0.00 C ATOM 291 O SER A 20 5.586 -2.657 -7.277 1.00 0.00 O ATOM 292 CB SER A 20 4.342 -4.969 -9.060 1.00 0.00 C ATOM 293 OG SER A 20 5.746 -5.052 -9.257 1.00 0.00 O ATOM 0 H SER A 20 2.872 -3.073 -8.738 1.00 0.00 H new ATOM 0 HA SER A 20 3.778 -5.282 -6.973 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.884 -5.946 -9.212 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.900 -4.292 -9.791 1.00 0.00 H new ATOM 0 HG SER A 20 5.931 -5.373 -10.164 1.00 0.00 H new ATOM 299 N GLY A 21 6.054 -4.550 -6.265 1.00 0.00 N ATOM 300 CA GLY A 21 7.279 -3.971 -5.644 1.00 0.00 C ATOM 301 C GLY A 21 6.950 -3.471 -4.235 1.00 0.00 C ATOM 302 O GLY A 21 7.800 -2.962 -3.533 1.00 0.00 O ATOM 0 H GLY A 21 5.870 -5.526 -6.033 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.067 -4.723 -5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.655 -3.150 -6.254 1.00 0.00 H new ATOM 306 N LEU A 22 5.721 -3.609 -3.817 1.00 0.00 N ATOM 307 CA LEU A 22 5.339 -3.141 -2.455 1.00 0.00 C ATOM 308 C LEU A 22 4.468 -4.193 -1.760 1.00 0.00 C ATOM 309 O LEU A 22 3.508 -4.686 -2.319 1.00 0.00 O ATOM 310 CB LEU A 22 4.546 -1.854 -2.689 1.00 0.00 C ATOM 311 CG LEU A 22 5.419 -0.843 -3.438 1.00 0.00 C ATOM 312 CD1 LEU A 22 4.535 0.258 -4.027 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.425 -0.220 -2.467 1.00 0.00 C ATOM 0 H LEU A 22 4.965 -4.026 -4.360 1.00 0.00 H new ATOM 0 HA LEU A 22 6.205 -2.975 -1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.646 -2.069 -3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.223 -1.435 -1.736 1.00 0.00 H new ATOM 0 HG LEU A 22 5.953 -1.351 -4.241 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.157 0.977 -4.560 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.817 -0.183 -4.718 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.001 0.765 -3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.047 0.500 -2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.890 0.287 -1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.056 -1.002 -2.045 1.00 0.00 H new ATOM 325 N LYS A 23 4.797 -4.539 -0.545 1.00 0.00 N ATOM 326 CA LYS A 23 3.991 -5.557 0.188 1.00 0.00 C ATOM 327 C LYS A 23 3.555 -5.002 1.546 1.00 0.00 C ATOM 328 O LYS A 23 4.370 -4.725 2.404 1.00 0.00 O ATOM 329 CB LYS A 23 4.931 -6.749 0.371 1.00 0.00 C ATOM 330 CG LYS A 23 4.181 -7.894 1.053 1.00 0.00 C ATOM 331 CD LYS A 23 5.186 -8.844 1.710 1.00 0.00 C ATOM 332 CE LYS A 23 5.778 -8.182 2.956 1.00 0.00 C ATOM 333 NZ LYS A 23 4.731 -8.333 4.007 1.00 0.00 N ATOM 0 H LYS A 23 5.590 -4.160 -0.028 1.00 0.00 H new ATOM 0 HA LYS A 23 3.084 -5.834 -0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.313 -7.076 -0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.793 -6.457 0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.495 -7.498 1.802 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.578 -8.434 0.323 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.695 -9.779 1.981 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.980 -9.093 1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.709 -8.664 3.254 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.006 -7.132 2.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.172 -8.274 4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.027 -7.574 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.263 -9.256 3.901 1.00 0.00 H new ATOM 347 N CYS A 24 2.277 -4.832 1.748 1.00 0.00 N ATOM 348 CA CYS A 24 1.794 -4.291 3.050 1.00 0.00 C ATOM 349 C CYS A 24 2.365 -5.110 4.210 1.00 0.00 C ATOM 350 O CYS A 24 1.945 -6.222 4.464 1.00 0.00 O ATOM 351 CB CYS A 24 0.273 -4.426 2.993 1.00 0.00 C ATOM 352 SG CYS A 24 -0.373 -3.384 1.662 1.00 0.00 S ATOM 0 H CYS A 24 1.547 -5.044 1.068 1.00 0.00 H new ATOM 0 HA CYS A 24 2.106 -3.259 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.005 -5.466 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.165 -4.131 3.946 1.00 0.00 H new ATOM 357 N ASP A 25 3.322 -4.572 4.916 1.00 0.00 N ATOM 358 CA ASP A 25 3.918 -5.324 6.057 1.00 0.00 C ATOM 359 C ASP A 25 3.151 -5.034 7.349 1.00 0.00 C ATOM 360 O ASP A 25 3.696 -4.511 8.301 1.00 0.00 O ATOM 361 CB ASP A 25 5.357 -4.813 6.163 1.00 0.00 C ATOM 362 CG ASP A 25 6.308 -6.002 6.316 1.00 0.00 C ATOM 363 OD1 ASP A 25 6.125 -6.766 7.250 1.00 0.00 O ATOM 364 OD2 ASP A 25 7.204 -6.128 5.497 1.00 0.00 O ATOM 0 H ASP A 25 3.716 -3.646 4.752 1.00 0.00 H new ATOM 0 HA ASP A 25 3.877 -6.402 5.902 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.617 -4.237 5.275 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.455 -4.143 7.017 1.00 0.00 H new ATOM 369 N GLY A 26 1.891 -5.371 7.393 1.00 0.00 N ATOM 370 CA GLY A 26 1.097 -5.117 8.629 1.00 0.00 C ATOM 371 C GLY A 26 -0.027 -4.126 8.326 1.00 0.00 C ATOM 372 O GLY A 26 -1.194 -4.452 8.414 1.00 0.00 O ATOM 0 H GLY A 26 1.378 -5.810 6.629 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.679 -6.052 9.003 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.743 -4.721 9.412 1.00 0.00 H new ATOM 376 N SER A 27 0.314 -2.916 7.981 1.00 0.00 N ATOM 377 CA SER A 27 -0.738 -1.900 7.681 1.00 0.00 C ATOM 378 C SER A 27 -0.184 -0.795 6.776 1.00 0.00 C ATOM 379 O SER A 27 -0.788 0.247 6.621 1.00 0.00 O ATOM 380 CB SER A 27 -1.116 -1.324 9.043 1.00 0.00 C ATOM 381 OG SER A 27 0.023 -1.347 9.893 1.00 0.00 O ATOM 0 H SER A 27 1.275 -2.585 7.893 1.00 0.00 H new ATOM 0 HA SER A 27 -1.590 -2.335 7.158 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.480 -0.303 8.931 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.926 -1.905 9.485 1.00 0.00 H new ATOM 0 HG SER A 27 -0.215 -0.976 10.769 1.00 0.00 H new ATOM 387 N GLU A 28 0.959 -1.006 6.179 1.00 0.00 N ATOM 388 CA GLU A 28 1.538 0.045 5.296 1.00 0.00 C ATOM 389 C GLU A 28 2.337 -0.591 4.155 1.00 0.00 C ATOM 390 O GLU A 28 3.010 -1.587 4.335 1.00 0.00 O ATOM 391 CB GLU A 28 2.464 0.856 6.204 1.00 0.00 C ATOM 392 CG GLU A 28 1.630 1.683 7.185 1.00 0.00 C ATOM 393 CD GLU A 28 2.245 3.077 7.330 1.00 0.00 C ATOM 394 OE1 GLU A 28 3.221 3.347 6.649 1.00 0.00 O ATOM 395 OE2 GLU A 28 1.729 3.850 8.119 1.00 0.00 O ATOM 0 H GLU A 28 1.514 -1.858 6.265 1.00 0.00 H new ATOM 0 HA GLU A 28 0.767 0.662 4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.129 0.188 6.751 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.094 1.513 5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.603 1.762 6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.593 1.187 8.155 1.00 0.00 H new ATOM 402 N CYS A 29 2.275 -0.019 2.983 1.00 0.00 N ATOM 403 CA CYS A 29 3.038 -0.592 1.835 1.00 0.00 C ATOM 404 C CYS A 29 4.544 -0.495 2.102 1.00 0.00 C ATOM 405 O CYS A 29 5.102 0.582 2.181 1.00 0.00 O ATOM 406 CB CYS A 29 2.657 0.271 0.633 1.00 0.00 C ATOM 407 SG CYS A 29 1.122 -0.350 -0.098 1.00 0.00 S ATOM 0 H CYS A 29 1.731 0.817 2.770 1.00 0.00 H new ATOM 0 HA CYS A 29 2.807 -1.645 1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.530 1.308 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.457 0.255 -0.107 1.00 0.00 H new ATOM 412 N HIS A 30 5.207 -1.611 2.238 1.00 0.00 N ATOM 413 CA HIS A 30 6.676 -1.579 2.497 1.00 0.00 C ATOM 414 C HIS A 30 7.443 -2.019 1.245 1.00 0.00 C ATOM 415 O HIS A 30 6.862 -2.528 0.308 1.00 0.00 O ATOM 416 CB HIS A 30 6.900 -2.576 3.635 1.00 0.00 C ATOM 417 CG HIS A 30 6.654 -1.899 4.955 1.00 0.00 C ATOM 418 ND1 HIS A 30 5.544 -1.836 5.760 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 7.636 -1.169 5.606 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 5.829 -1.080 6.894 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 7.103 -0.703 6.750 1.00 0.00 N flip ATOM 0 H HIS A 30 4.796 -2.543 2.181 1.00 0.00 H new ATOM 0 HA HIS A 30 7.027 -0.580 2.753 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.230 -3.429 3.522 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.918 -2.963 3.598 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.646 -2.276 5.558 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.645 -1.004 5.258 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.164 -0.848 7.713 1.00 0.00 H new ATOM 429 N PRO A 31 8.731 -1.806 1.276 1.00 0.00 N ATOM 430 CA PRO A 31 9.594 -2.186 0.131 1.00 0.00 C ATOM 431 C PRO A 31 9.795 -3.704 0.097 1.00 0.00 C ATOM 432 O PRO A 31 10.631 -4.244 0.794 1.00 0.00 O ATOM 433 CB PRO A 31 10.911 -1.475 0.426 1.00 0.00 C ATOM 434 CG PRO A 31 10.928 -1.291 1.911 1.00 0.00 C ATOM 435 CD PRO A 31 9.495 -1.194 2.368 1.00 0.00 C ATOM 0 HA PRO A 31 9.171 -1.911 -0.835 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.763 -2.068 0.092 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.967 -0.517 -0.091 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.430 -2.128 2.396 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.479 -0.390 2.180 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.340 -1.722 3.309 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.198 -0.158 2.531 1.00 0.00 H new ATOM 443 N GLN A 32 9.034 -4.398 -0.706 1.00 0.00 N ATOM 444 CA GLN A 32 9.186 -5.881 -0.781 1.00 0.00 C ATOM 445 C GLN A 32 10.508 -6.244 -1.463 1.00 0.00 C ATOM 446 O GLN A 32 11.294 -6.946 -0.849 1.00 0.00 O ATOM 447 CB GLN A 32 8.001 -6.359 -1.622 1.00 0.00 C ATOM 448 CG GLN A 32 8.145 -7.857 -1.902 1.00 0.00 C ATOM 449 CD GLN A 32 6.971 -8.334 -2.759 1.00 0.00 C ATOM 450 OE1 GLN A 32 6.055 -8.959 -2.261 1.00 0.00 O ATOM 451 NE2 GLN A 32 6.959 -8.065 -4.037 1.00 0.00 N ATOM 452 OXT GLN A 32 10.709 -5.815 -2.586 1.00 0.00 O ATOM 0 H GLN A 32 8.315 -4.004 -1.312 1.00 0.00 H new ATOM 0 HA GLN A 32 9.200 -6.344 0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.066 -6.165 -1.096 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.960 -5.805 -2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.086 -8.052 -2.416 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.173 -8.412 -0.964 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.728 -7.541 -4.455 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.181 -8.379 -4.617 1.00 0.00 H new TER 461 GLN A 32