USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -0.0333 (180deg=-0.205) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.908 K(o=-0.91,f=-0.2) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 45:sc= 0.269 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.939 -2.137 -4.688 1.00 72.21 N ATOM 28 CA CYS A 3 5.181 -2.189 -5.450 1.00 23.32 C ATOM 29 C CYS A 3 6.350 -2.596 -4.558 1.00 52.45 C ATOM 30 O CYS A 3 6.274 -2.494 -3.333 1.00 31.55 O ATOM 31 CB CYS A 3 5.466 -0.832 -6.095 1.00 3.33 C ATOM 32 SG CYS A 3 5.281 0.583 -4.962 1.00 44.42 S ATOM 0 HA CYS A 3 5.066 -2.939 -6.233 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.481 -0.836 -6.491 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.794 -0.696 -6.942 1.00 3.33 H new ATOM 37 N ARG A 4 7.430 -3.057 -5.181 1.00 40.53 N ATOM 38 CA ARG A 4 8.615 -3.480 -4.444 1.00 34.14 C ATOM 39 C ARG A 4 9.435 -2.274 -3.996 1.00 32.42 C ATOM 40 O ARG A 4 9.729 -1.381 -4.791 1.00 71.00 O ATOM 41 CB ARG A 4 9.475 -4.404 -5.308 1.00 55.34 C ATOM 42 CG ARG A 4 8.673 -5.433 -6.085 1.00 2.03 C ATOM 43 CD ARG A 4 9.563 -6.255 -7.006 1.00 4.40 C ATOM 44 NE ARG A 4 9.924 -7.540 -6.413 1.00 40.22 N ATOM 45 CZ ARG A 4 9.070 -8.547 -6.263 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.812 -8.417 -6.663 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.474 -9.686 -5.715 1.00 72.40 N ATOM 0 H ARG A 4 7.509 -3.147 -6.194 1.00 40.53 H new ATOM 0 HA ARG A 4 8.287 -4.024 -3.558 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.051 -3.800 -6.009 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.192 -4.921 -4.670 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.158 -6.095 -5.389 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.906 -4.929 -6.673 1.00 2.03 H new ATOM 0 HD2 ARG A 4 9.048 -6.424 -7.952 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.469 -5.693 -7.232 1.00 4.40 H new ATOM 0 HE ARG A 4 10.885 -7.672 -6.097 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.499 -7.543 -7.086 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.158 -9.191 -6.547 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.441 -9.789 -5.408 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.817 -10.458 -5.601 1.00 72.40 H new ATOM 61 N TYR A 5 9.801 -2.256 -2.719 1.00 12.35 N ATOM 62 CA TYR A 5 10.585 -1.159 -2.164 1.00 0.42 C ATOM 63 C TYR A 5 11.937 -1.048 -2.861 1.00 21.55 C ATOM 64 O TYR A 5 12.317 -1.918 -3.647 1.00 40.25 O ATOM 65 CB TYR A 5 10.788 -1.359 -0.661 1.00 44.45 C ATOM 66 CG TYR A 5 9.845 -0.543 0.192 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.913 -1.161 1.018 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.882 0.845 0.171 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.048 -0.419 1.799 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.022 1.595 0.949 1.00 50.21 C ATOM 71 CZ TYR A 5 8.106 0.959 1.762 1.00 45.44 C ATOM 72 OH TYR A 5 7.247 1.701 2.537 1.00 23.13 O ATOM 0 H TYR A 5 9.567 -2.989 -2.049 1.00 12.35 H new ATOM 0 HA TYR A 5 10.035 -0.233 -2.330 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.658 -2.415 -0.423 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.815 -1.098 -0.404 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.864 -2.239 1.050 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.596 1.347 -0.465 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.330 -0.915 2.435 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.066 2.674 0.921 1.00 50.21 H new ATOM 0 HH TYR A 5 7.419 2.655 2.395 1.00 23.13 H new ATOM 82 N LEU A 6 12.661 0.027 -2.569 1.00 32.24 N ATOM 83 CA LEU A 6 13.972 0.253 -3.166 1.00 72.41 C ATOM 84 C LEU A 6 14.787 -1.036 -3.194 1.00 64.43 C ATOM 85 O LEU A 6 14.834 -1.774 -2.210 1.00 61.20 O ATOM 86 CB LEU A 6 14.728 1.333 -2.391 1.00 2.51 C ATOM 87 CG LEU A 6 15.871 2.021 -3.138 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.361 3.246 -3.882 1.00 54.24 C ATOM 89 CD2 LEU A 6 16.985 2.404 -2.175 1.00 52.12 C ATOM 0 H LEU A 6 12.362 0.756 -1.922 1.00 32.24 H new ATOM 0 HA LEU A 6 13.824 0.589 -4.192 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.014 2.095 -2.079 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.132 0.885 -1.483 1.00 2.51 H new ATOM 0 HG LEU A 6 16.276 1.320 -3.868 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.188 3.723 -4.408 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.600 2.944 -4.601 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.929 3.950 -3.171 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.789 2.892 -2.725 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.595 3.087 -1.420 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.370 1.508 -1.689 1.00 52.12 H new ATOM 101 N PHE A 7 15.432 -1.298 -4.326 1.00 41.05 N ATOM 102 CA PHE A 7 16.248 -2.497 -4.481 1.00 52.12 C ATOM 103 C PHE A 7 15.406 -3.756 -4.289 1.00 40.21 C ATOM 104 O PHE A 7 15.810 -4.686 -3.593 1.00 5.32 O ATOM 105 CB PHE A 7 17.404 -2.486 -3.480 1.00 60.43 C ATOM 106 CG PHE A 7 18.555 -1.620 -3.903 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.689 -0.332 -3.409 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.504 -2.092 -4.797 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.748 0.467 -3.798 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.564 -1.298 -5.189 1.00 13.15 C ATOM 111 CZ PHE A 7 20.686 -0.016 -4.689 1.00 61.30 C ATOM 0 H PHE A 7 15.406 -0.696 -5.149 1.00 41.05 H new ATOM 0 HA PHE A 7 16.653 -2.502 -5.493 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.035 -2.140 -2.515 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.760 -3.506 -3.338 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.958 0.052 -2.713 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.413 -3.093 -5.192 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.842 1.469 -3.405 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.296 -1.679 -5.885 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.513 0.607 -4.994 1.00 61.30 H new ATOM 121 N GLY A 8 14.232 -3.777 -4.914 1.00 5.35 N ATOM 122 CA GLY A 8 13.352 -4.924 -4.798 1.00 71.54 C ATOM 123 C GLY A 8 13.644 -5.986 -5.840 1.00 51.24 C ATOM 124 O GLY A 8 12.924 -6.978 -5.946 1.00 35.43 O ATOM 0 H GLY A 8 13.876 -3.020 -5.498 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.454 -5.358 -3.803 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.317 -4.596 -4.898 1.00 71.54 H new ATOM 128 N GLY A 9 14.706 -5.778 -6.614 1.00 52.05 N ATOM 129 CA GLY A 9 15.073 -6.732 -7.643 1.00 44.25 C ATOM 130 C GLY A 9 14.025 -6.840 -8.733 1.00 50.22 C ATOM 131 O GLY A 9 13.583 -7.938 -9.073 1.00 4.32 O ATOM 0 H GLY A 9 15.318 -4.965 -6.546 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.024 -6.436 -8.086 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.223 -7.712 -7.189 1.00 44.25 H new ATOM 135 N CYS A 10 13.627 -5.698 -9.283 1.00 42.55 N ATOM 136 CA CYS A 10 12.623 -5.667 -10.340 1.00 13.14 C ATOM 137 C CYS A 10 13.264 -5.902 -11.706 1.00 3.32 C ATOM 138 O CYS A 10 14.483 -6.030 -11.817 1.00 4.52 O ATOM 139 CB CYS A 10 11.886 -4.326 -10.334 1.00 72.22 C ATOM 140 SG CYS A 10 12.874 -2.933 -10.969 1.00 32.34 S ATOM 0 H CYS A 10 13.985 -4.781 -9.014 1.00 42.55 H new ATOM 0 HA CYS A 10 11.908 -6.467 -10.151 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.980 -4.418 -10.933 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.572 -4.100 -9.315 1.00 72.22 H new ATOM 145 N LYS A 11 12.433 -5.957 -12.741 1.00 62.05 N ATOM 146 CA LYS A 11 12.916 -6.174 -14.099 1.00 32.33 C ATOM 147 C LYS A 11 12.343 -5.132 -15.054 1.00 12.44 C ATOM 148 O LYS A 11 13.027 -4.665 -15.965 1.00 12.21 O ATOM 149 CB LYS A 11 12.542 -7.579 -14.577 1.00 32.25 C ATOM 150 CG LYS A 11 13.250 -8.688 -13.818 1.00 34.31 C ATOM 151 CD LYS A 11 13.421 -9.930 -14.676 1.00 51.32 C ATOM 152 CE LYS A 11 12.079 -10.511 -15.092 1.00 2.34 C ATOM 153 NZ LYS A 11 11.273 -10.942 -13.915 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.421 -5.854 -12.665 1.00 62.05 H new ATOM 0 HA LYS A 11 14.002 -6.076 -14.091 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.465 -7.713 -14.478 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.778 -7.668 -15.637 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.227 -8.337 -13.486 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.681 -8.939 -12.923 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.002 -9.682 -15.564 1.00 51.32 H new ATOM 0 HD3 LYS A 11 13.987 -10.680 -14.123 1.00 51.32 H new ATOM 0 HE2 LYS A 11 11.522 -9.767 -15.661 1.00 2.34 H new ATOM 0 HE3 LYS A 11 12.241 -11.362 -15.753 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 10.474 -11.526 -14.236 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 11.870 -11.497 -13.270 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 10.911 -10.104 -13.417 1.00 12.24 H new ATOM 167 N THR A 12 11.082 -4.769 -14.839 1.00 33.34 N ATOM 168 CA THR A 12 10.416 -3.782 -15.680 1.00 74.44 C ATOM 169 C THR A 12 9.676 -2.750 -14.837 1.00 61.32 C ATOM 170 O THR A 12 9.421 -2.968 -13.651 1.00 33.41 O ATOM 171 CB THR A 12 9.419 -4.448 -16.647 1.00 12.12 C ATOM 172 OG1 THR A 12 8.527 -5.300 -15.920 1.00 74.21 O ATOM 173 CG2 THR A 12 10.152 -5.258 -17.706 1.00 74.35 C ATOM 0 H THR A 12 10.501 -5.144 -14.089 1.00 33.34 H new ATOM 0 HA THR A 12 11.194 -3.284 -16.258 1.00 74.44 H new ATOM 0 HB THR A 12 8.848 -3.663 -17.143 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.895 -5.718 -16.541 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.428 -5.719 -18.377 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.809 -4.601 -18.276 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.745 -6.035 -17.224 1.00 74.35 H new ATOM 181 N THR A 13 9.332 -1.624 -15.453 1.00 12.45 N ATOM 182 CA THR A 13 8.622 -0.557 -14.760 1.00 60.12 C ATOM 183 C THR A 13 7.309 -1.063 -14.172 1.00 14.34 C ATOM 184 O THR A 13 6.882 -0.617 -13.108 1.00 4.41 O ATOM 185 CB THR A 13 8.328 0.626 -15.699 1.00 4.15 C ATOM 186 OG1 THR A 13 9.503 0.960 -16.448 1.00 13.34 O ATOM 187 CG2 THR A 13 7.861 1.840 -14.910 1.00 74.33 C ATOM 0 H THR A 13 9.534 -1.427 -16.433 1.00 12.45 H new ATOM 0 HA THR A 13 9.272 -0.217 -13.954 1.00 60.12 H new ATOM 0 HB THR A 13 7.533 0.330 -16.383 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.308 1.713 -17.045 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.659 2.664 -15.595 1.00 74.33 H new ATOM 0 HG22 THR A 13 6.951 1.591 -14.364 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.638 2.136 -14.205 1.00 74.33 H new ATOM 195 N ALA A 14 6.674 -1.998 -14.872 1.00 74.14 N ATOM 196 CA ALA A 14 5.412 -2.567 -14.418 1.00 31.12 C ATOM 197 C ALA A 14 5.581 -3.285 -13.084 1.00 2.23 C ATOM 198 O ALA A 14 4.630 -3.413 -12.313 1.00 20.44 O ATOM 199 CB ALA A 14 4.854 -3.519 -15.466 1.00 54.25 C ATOM 0 H ALA A 14 7.014 -2.377 -15.756 1.00 74.14 H new ATOM 0 HA ALA A 14 4.705 -1.750 -14.273 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.911 -3.936 -15.113 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.685 -2.977 -16.397 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.566 -4.326 -15.640 1.00 54.25 H new ATOM 205 N ASP A 15 6.796 -3.753 -12.819 1.00 51.31 N ATOM 206 CA ASP A 15 7.090 -4.459 -11.578 1.00 42.14 C ATOM 207 C ASP A 15 6.977 -3.521 -10.380 1.00 72.54 C ATOM 208 O ASP A 15 6.670 -3.951 -9.268 1.00 75.32 O ATOM 209 CB ASP A 15 8.490 -5.070 -11.632 1.00 54.21 C ATOM 210 CG ASP A 15 8.636 -6.086 -12.748 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.748 -6.630 -12.915 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.637 -6.338 -13.454 1.00 3.21 O1- ATOM 0 H ASP A 15 7.593 -3.656 -13.448 1.00 51.31 H new ATOM 0 HA ASP A 15 6.358 -5.258 -11.462 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.225 -4.276 -11.769 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.712 -5.548 -10.678 1.00 54.21 H new ATOM 217 N CYS A 16 7.228 -2.237 -10.615 1.00 35.42 N ATOM 218 CA CYS A 16 7.157 -1.238 -9.555 1.00 2.32 C ATOM 219 C CYS A 16 5.992 -0.280 -9.790 1.00 74.44 C ATOM 220 O CYS A 16 5.337 -0.324 -10.830 1.00 24.54 O ATOM 221 CB CYS A 16 8.468 -0.453 -9.477 1.00 62.30 C ATOM 222 SG CYS A 16 9.961 -1.483 -9.643 1.00 35.11 S ATOM 0 H CYS A 16 7.482 -1.864 -11.530 1.00 35.42 H new ATOM 0 HA CYS A 16 6.995 -1.757 -8.610 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.473 0.304 -10.261 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.507 0.074 -8.524 1.00 62.30 H new ATOM 227 N CYS A 17 5.739 0.585 -8.813 1.00 13.54 N ATOM 228 CA CYS A 17 4.653 1.552 -8.910 1.00 70.01 C ATOM 229 C CYS A 17 5.162 2.887 -9.448 1.00 72.34 C ATOM 230 O CYS A 17 6.366 3.089 -9.604 1.00 23.21 O ATOM 231 CB CYS A 17 4.001 1.759 -7.541 1.00 42.31 C ATOM 232 SG CYS A 17 5.164 2.257 -6.230 1.00 12.11 S ATOM 0 H CYS A 17 6.272 0.636 -7.945 1.00 13.54 H new ATOM 0 HA CYS A 17 3.910 1.158 -9.603 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.225 2.519 -7.631 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.508 0.834 -7.242 1.00 42.31 H new ATOM 237 N LYS A 18 4.234 3.796 -9.732 1.00 24.14 N ATOM 238 CA LYS A 18 4.587 5.112 -10.252 1.00 34.03 C ATOM 239 C LYS A 18 5.650 5.774 -9.381 1.00 73.31 C ATOM 240 O LYS A 18 6.591 6.384 -9.890 1.00 12.41 O ATOM 241 CB LYS A 18 3.344 6.003 -10.325 1.00 30.01 C ATOM 242 CG LYS A 18 2.615 6.140 -9.000 1.00 32.43 C ATOM 243 CD LYS A 18 1.174 6.578 -9.199 1.00 21.22 C ATOM 244 CE LYS A 18 0.472 6.805 -7.868 1.00 4.12 C ATOM 245 NZ LYS A 18 -0.991 7.021 -8.044 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.233 3.645 -9.611 1.00 24.14 H new ATOM 0 HA LYS A 18 4.994 4.983 -11.255 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.637 6.994 -10.673 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.658 5.595 -11.067 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.637 5.187 -8.471 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.133 6.865 -8.372 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.149 7.496 -9.786 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.638 5.820 -9.770 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.637 5.945 -7.219 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.910 7.670 -7.369 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.434 7.172 -7.115 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.149 7.856 -8.643 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.413 6.186 -8.497 1.00 52.51 H new ATOM 259 N HIS A 19 5.494 5.650 -8.068 1.00 24.55 N ATOM 260 CA HIS A 19 6.443 6.235 -7.127 1.00 30.43 C ATOM 261 C HIS A 19 7.869 5.797 -7.449 1.00 24.03 C ATOM 262 O HIS A 19 8.823 6.542 -7.226 1.00 24.22 O ATOM 263 CB HIS A 19 6.085 5.836 -5.695 1.00 23.21 C ATOM 264 CG HIS A 19 4.683 6.189 -5.307 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.042 5.638 -4.217 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.797 7.044 -5.869 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.822 6.138 -4.126 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.649 6.995 -5.117 1.00 51.34 N ATOM 0 H HIS A 19 4.720 5.150 -7.631 1.00 24.55 H new ATOM 0 HA HIS A 19 6.386 7.320 -7.219 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.225 4.761 -5.580 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.777 6.323 -5.007 1.00 23.21 H new ATOM 0 HD2 HIS A 19 3.962 7.652 -6.746 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.091 5.889 -3.371 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.801 7.533 -5.294 1.00 51.34 H new ATOM 276 N LEU A 20 8.005 4.585 -7.974 1.00 31.24 N ATOM 277 CA LEU A 20 9.314 4.047 -8.326 1.00 22.12 C ATOM 278 C LEU A 20 9.493 3.997 -9.841 1.00 64.53 C ATOM 279 O LEU A 20 8.539 4.187 -10.595 1.00 3.21 O ATOM 280 CB LEU A 20 9.488 2.647 -7.735 1.00 62.02 C ATOM 281 CG LEU A 20 9.144 2.497 -6.253 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.463 1.161 -5.996 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.395 2.634 -5.398 1.00 14.21 C ATOM 0 H LEU A 20 7.225 3.956 -8.165 1.00 31.24 H new ATOM 0 HA LEU A 20 10.074 4.708 -7.910 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.867 1.955 -8.303 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.524 2.339 -7.880 1.00 62.02 H new ATOM 0 HG LEU A 20 8.452 3.293 -5.978 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.225 1.072 -4.936 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.544 1.103 -6.580 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.131 0.350 -6.288 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.131 2.524 -4.346 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.111 1.860 -5.675 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.841 3.616 -5.560 1.00 14.21 H new ATOM 295 N GLY A 21 10.721 3.738 -10.279 1.00 44.12 N ATOM 296 CA GLY A 21 11.002 3.665 -11.701 1.00 63.11 C ATOM 297 C GLY A 21 12.001 2.577 -12.039 1.00 44.30 C ATOM 298 O GLY A 21 13.205 2.828 -12.109 1.00 41.21 O ATOM 0 H GLY A 21 11.527 3.577 -9.674 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.074 3.483 -12.243 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.387 4.626 -12.042 1.00 63.11 H new ATOM 302 N CYS A 22 11.503 1.363 -12.251 1.00 14.24 N ATOM 303 CA CYS A 22 12.359 0.231 -12.582 1.00 43.20 C ATOM 304 C CYS A 22 13.312 0.585 -13.720 1.00 1.04 C ATOM 305 O CYS A 22 12.882 0.876 -14.836 1.00 35.31 O ATOM 306 CB CYS A 22 11.510 -0.981 -12.972 1.00 21.13 C ATOM 307 SG CYS A 22 12.391 -2.571 -12.862 1.00 22.12 S ATOM 0 H CYS A 22 10.509 1.138 -12.199 1.00 14.24 H new ATOM 0 HA CYS A 22 12.949 -0.016 -11.700 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.632 -1.019 -12.327 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.151 -0.847 -13.992 1.00 21.13 H new ATOM 312 N ARG A 23 14.608 0.557 -13.428 1.00 62.52 N ATOM 313 CA ARG A 23 15.623 0.875 -14.425 1.00 60.32 C ATOM 314 C ARG A 23 16.040 -0.374 -15.196 1.00 33.44 C ATOM 315 O ARG A 23 16.089 -1.472 -14.640 1.00 1.02 O ATOM 316 CB ARG A 23 16.846 1.507 -13.757 1.00 32.15 C ATOM 317 CG ARG A 23 16.672 2.984 -13.442 1.00 4.34 C ATOM 318 CD ARG A 23 17.956 3.591 -12.899 1.00 32.31 C ATOM 319 NE ARG A 23 18.792 4.144 -13.961 1.00 33.20 N ATOM 320 CZ ARG A 23 19.738 5.053 -13.754 1.00 51.15 C ATOM 321 NH1 ARG A 23 19.968 5.509 -12.530 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.458 5.508 -14.771 1.00 61.52 N ATOM 0 H ARG A 23 14.980 0.317 -12.509 1.00 62.52 H new ATOM 0 HA ARG A 23 15.193 1.588 -15.128 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.063 0.970 -12.834 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.711 1.382 -14.409 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.369 3.516 -14.344 1.00 4.34 H new ATOM 0 HG3 ARG A 23 15.872 3.110 -12.713 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.711 4.377 -12.184 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.516 2.829 -12.356 1.00 32.31 H new ATOM 0 HE ARG A 23 18.641 3.814 -14.914 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.418 5.162 -11.745 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.695 6.207 -12.374 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.286 5.160 -15.714 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.184 6.206 -14.610 1.00 61.52 H new ATOM 336 N THR A 24 16.339 -0.201 -16.479 1.00 72.10 N ATOM 337 CA THR A 24 16.749 -1.313 -17.326 1.00 2.31 C ATOM 338 C THR A 24 18.236 -1.608 -17.164 1.00 22.43 C ATOM 339 O THR A 24 18.697 -2.708 -17.467 1.00 74.32 O ATOM 340 CB THR A 24 16.453 -1.029 -18.810 1.00 23.21 C ATOM 341 OG1 THR A 24 16.614 -2.225 -19.581 1.00 73.23 O ATOM 342 CG2 THR A 24 17.375 0.055 -19.348 1.00 15.22 C ATOM 0 H THR A 24 16.305 0.701 -16.955 1.00 72.10 H new ATOM 0 HA THR A 24 16.172 -2.181 -17.008 1.00 2.31 H new ATOM 0 HB THR A 24 15.423 -0.682 -18.891 1.00 23.21 H new ATOM 0 HG1 THR A 24 16.422 -2.035 -20.523 1.00 73.23 H new ATOM 0 HG21 THR A 24 17.147 0.238 -20.398 1.00 15.22 H new ATOM 0 HG22 THR A 24 17.228 0.973 -18.779 1.00 15.22 H new ATOM 0 HG23 THR A 24 18.411 -0.269 -19.253 1.00 15.22 H new ATOM 350 N ASP A 25 18.982 -0.618 -16.684 1.00 33.45 N ATOM 351 CA ASP A 25 20.418 -0.773 -16.481 1.00 42.45 C ATOM 352 C ASP A 25 20.719 -1.220 -15.054 1.00 55.24 C ATOM 353 O ASP A 25 21.649 -1.992 -14.817 1.00 14.42 O ATOM 354 CB ASP A 25 21.141 0.542 -16.779 1.00 32.54 C ATOM 355 CG ASP A 25 20.878 1.040 -18.187 1.00 51.25 C ATOM 356 OD1 ASP A 25 19.937 1.841 -18.368 1.00 44.14 O ATOM 357 OD2 ASP A 25 21.615 0.630 -19.109 1.00 51.32 O1- ATOM 0 H ASP A 25 18.616 0.299 -16.429 1.00 33.45 H new ATOM 0 HA ASP A 25 20.777 -1.540 -17.167 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.822 1.299 -16.063 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.213 0.404 -16.640 1.00 32.54 H new ATOM 362 N LEU A 26 19.928 -0.729 -14.106 1.00 23.44 N ATOM 363 CA LEU A 26 20.110 -1.078 -12.702 1.00 4.31 C ATOM 364 C LEU A 26 19.214 -2.249 -12.310 1.00 43.31 C ATOM 365 O LEU A 26 19.592 -3.084 -11.488 1.00 43.41 O ATOM 366 CB LEU A 26 19.808 0.129 -11.812 1.00 25.33 C ATOM 367 CG LEU A 26 20.849 1.249 -11.824 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.232 0.694 -11.519 1.00 21.23 C ATOM 369 CD2 LEU A 26 20.844 1.969 -13.164 1.00 12.42 C ATOM 0 H LEU A 26 19.155 -0.088 -14.284 1.00 23.44 H new ATOM 0 HA LEU A 26 21.149 -1.376 -12.560 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.849 0.548 -12.116 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.692 -0.221 -10.786 1.00 25.33 H new ATOM 0 HG LEU A 26 20.589 1.969 -11.048 1.00 71.04 H new ATOM 0 HD11 LEU A 26 22.960 1.505 -11.532 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.227 0.226 -10.535 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.501 -0.047 -12.272 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.591 2.763 -13.153 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.078 1.261 -13.959 1.00 12.42 H new ATOM 0 HD23 LEU A 26 19.859 2.401 -13.341 1.00 12.42 H new ATOM 381 N TYR A 27 18.029 -2.304 -12.906 1.00 73.34 N ATOM 382 CA TYR A 27 17.079 -3.373 -12.620 1.00 72.31 C ATOM 383 C TYR A 27 16.644 -3.339 -11.158 1.00 54.13 C ATOM 384 O TYR A 27 16.775 -4.327 -10.436 1.00 15.25 O ATOM 385 CB TYR A 27 17.697 -4.734 -12.948 1.00 1.11 C ATOM 386 CG TYR A 27 17.342 -5.244 -14.326 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.269 -4.379 -15.411 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.079 -6.591 -14.544 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.944 -4.840 -16.672 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.755 -7.061 -15.801 1.00 42.54 C ATOM 391 CZ TYR A 27 16.688 -6.182 -16.862 1.00 63.21 C ATOM 392 OH TYR A 27 16.366 -6.645 -18.117 1.00 60.14 O ATOM 0 H TYR A 27 17.703 -1.621 -13.590 1.00 73.34 H new ATOM 0 HA TYR A 27 16.200 -3.220 -13.246 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.781 -4.661 -12.865 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.369 -5.461 -12.205 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.470 -3.328 -15.266 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.129 -7.282 -13.716 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.891 -4.154 -17.504 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.555 -8.111 -15.953 1.00 42.54 H new ATOM 0 HH TYR A 27 16.217 -7.613 -18.080 1.00 60.14 H new ATOM 402 N TYR A 28 16.125 -2.193 -10.729 1.00 44.13 N ATOM 403 CA TYR A 28 15.672 -2.027 -9.353 1.00 64.20 C ATOM 404 C TYR A 28 14.724 -0.838 -9.232 1.00 63.44 C ATOM 405 O TYR A 28 14.876 0.166 -9.929 1.00 14.52 O ATOM 406 CB TYR A 28 16.868 -1.839 -8.420 1.00 20.12 C ATOM 407 CG TYR A 28 17.290 -0.395 -8.261 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.679 0.359 -9.361 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.303 0.213 -7.011 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.066 1.678 -9.220 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.688 1.530 -6.863 1.00 35.23 C ATOM 412 CZ TYR A 28 18.069 2.259 -7.969 1.00 55.23 C ATOM 413 OH TYR A 28 18.455 3.572 -7.825 1.00 44.20 O ATOM 0 H TYR A 28 16.008 -1.366 -11.314 1.00 44.13 H new ATOM 0 HA TYR A 28 15.133 -2.929 -9.063 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.621 -2.247 -7.440 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.711 -2.415 -8.802 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.679 -0.093 -10.342 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.007 -0.355 -6.141 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.365 2.251 -10.085 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.691 1.988 -5.885 1.00 35.23 H new ATOM 0 HH TYR A 28 18.399 3.828 -6.881 1.00 44.20 H new ATOM 423 N CYS A 29 13.745 -0.957 -8.341 1.00 4.53 N ATOM 424 CA CYS A 29 12.773 0.107 -8.126 1.00 34.50 C ATOM 425 C CYS A 29 13.434 1.331 -7.499 1.00 63.11 C ATOM 426 O CYS A 29 13.927 1.275 -6.373 1.00 31.01 O ATOM 427 CB CYS A 29 11.636 -0.387 -7.229 1.00 62.03 C ATOM 428 SG CYS A 29 10.764 -1.851 -7.872 1.00 2.52 S ATOM 0 H CYS A 29 13.604 -1.781 -7.756 1.00 4.53 H new ATOM 0 HA CYS A 29 12.365 0.393 -9.096 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.040 -0.622 -6.244 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.917 0.421 -7.094 1.00 62.03 H new ATOM 433 N ALA A 30 13.441 2.436 -8.237 1.00 72.35 N ATOM 434 CA ALA A 30 14.039 3.674 -7.753 1.00 12.11 C ATOM 435 C ALA A 30 12.976 4.619 -7.202 1.00 32.10 C ATOM 436 O ALA A 30 12.276 5.289 -7.960 1.00 51.21 O ATOM 437 CB ALA A 30 14.823 4.351 -8.867 1.00 11.34 C ATOM 0 H ALA A 30 13.039 2.499 -9.172 1.00 72.35 H new ATOM 0 HA ALA A 30 14.722 3.425 -6.941 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.264 5.274 -8.492 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.614 3.685 -9.212 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.153 4.580 -9.696 1.00 11.34 H new ATOM 443 N TRP A 31 12.863 4.666 -5.880 1.00 42.21 N ATOM 444 CA TRP A 31 11.884 5.529 -5.227 1.00 13.52 C ATOM 445 C TRP A 31 12.189 6.997 -5.497 1.00 54.02 C ATOM 446 O TRP A 31 13.172 7.540 -4.993 1.00 54.21 O ATOM 447 CB TRP A 31 11.867 5.266 -3.721 1.00 3.31 C ATOM 448 CG TRP A 31 10.794 6.022 -2.999 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.786 7.356 -2.705 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.572 5.488 -2.477 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.633 7.683 -2.032 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.872 6.554 -1.881 1.00 15.00 C ATOM 453 CE3 TRP A 31 9.001 4.213 -2.458 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.631 6.383 -1.272 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.770 4.044 -1.853 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.095 5.124 -1.268 1.00 42.20 C ATOM 0 H TRP A 31 13.436 4.118 -5.239 1.00 42.21 H new ATOM 0 HA TRP A 31 10.901 5.300 -5.639 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.729 4.199 -3.547 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.836 5.535 -3.301 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.571 8.052 -2.963 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.384 8.615 -1.699 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.512 3.375 -2.908 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.111 7.214 -0.819 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.320 3.062 -1.831 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.133 4.959 -0.805 1.00 42.20 H new ATOM 467 N ASP A 32 11.340 7.636 -6.295 1.00 74.03 N ATOM 468 CA ASP A 32 11.518 9.044 -6.630 1.00 75.23 C ATOM 469 C ASP A 32 10.171 9.725 -6.853 1.00 71.44 C ATOM 470 O ASP A 32 9.855 10.724 -6.208 1.00 22.11 O ATOM 471 CB ASP A 32 12.388 9.187 -7.881 1.00 3.31 C ATOM 472 CG ASP A 32 13.003 10.567 -8.004 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.885 11.358 -7.044 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.602 10.857 -9.060 1.00 24.24 O1- ATOM 0 H ASP A 32 10.522 7.201 -6.722 1.00 74.03 H new ATOM 0 HA ASP A 32 12.017 9.530 -5.792 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.181 8.440 -7.856 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.785 8.981 -8.765 1.00 3.31 H new ATOM 479 N GLY A 33 9.380 9.176 -7.769 1.00 33.45 N ATOM 480 CA GLY A 33 8.077 9.744 -8.061 1.00 61.24 C ATOM 481 C GLY A 33 8.119 10.734 -9.208 1.00 25.24 C ATOM 482 O GLY A 33 7.105 10.988 -9.858 1.00 71.11 O ATOM 0 H GLY A 33 9.618 8.348 -8.314 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.380 8.941 -8.303 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.693 10.241 -7.170 1.00 61.24 H new ATOM 486 N THR A 34 9.297 11.300 -9.455 1.00 63.52 N ATOM 487 CA THR A 34 9.467 12.271 -10.529 1.00 13.13 C ATOM 488 C THR A 34 10.504 11.796 -11.540 1.00 62.52 C ATOM 489 O THR A 34 11.663 11.566 -11.194 1.00 61.05 O ATOM 490 CB THR A 34 9.894 13.646 -9.980 1.00 40.20 C ATOM 491 OG1 THR A 34 11.054 13.505 -9.153 1.00 44.04 O ATOM 492 CG2 THR A 34 8.768 14.281 -9.178 1.00 75.33 C ATOM 0 H THR A 34 10.147 11.103 -8.926 1.00 63.52 H new ATOM 0 HA THR A 34 8.500 12.369 -11.023 1.00 13.13 H new ATOM 0 HB THR A 34 10.128 14.293 -10.825 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.704 12.921 -9.598 1.00 44.04 H new ATOM 0 HG21 THR A 34 9.092 15.251 -8.800 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.896 14.414 -9.818 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.508 13.634 -8.340 1.00 75.33 H new ATOM 500 N PHE A 35 10.081 11.653 -12.792 1.00 24.34 N ATOM 501 CA PHE A 35 10.974 11.206 -13.854 1.00 43.45 C ATOM 502 C PHE A 35 10.819 12.077 -15.097 1.00 21.20 C ATOM 503 O PHE A 35 10.249 11.647 -16.100 1.00 3.31 O ATOM 504 CB PHE A 35 10.692 9.743 -14.203 1.00 21.53 C ATOM 505 CG PHE A 35 10.996 8.790 -13.083 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.211 8.845 -12.419 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.067 7.839 -12.693 1.00 4.44 C ATOM 508 CE1 PHE A 35 12.494 7.970 -11.387 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.344 6.962 -11.662 1.00 53.12 C ATOM 510 CZ PHE A 35 11.560 7.027 -11.009 1.00 30.32 C ATOM 0 H PHE A 35 9.125 11.840 -13.095 1.00 24.34 H new ATOM 0 HA PHE A 35 11.999 11.296 -13.495 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.643 9.640 -14.482 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.283 9.466 -15.076 1.00 21.53 H new ATOM 0 HD1 PHE A 35 12.946 9.580 -12.711 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.115 7.783 -13.201 1.00 4.44 H new ATOM 0 HE1 PHE A 35 13.445 8.024 -10.877 1.00 11.21 H new ATOM 0 HE2 PHE A 35 9.611 6.226 -11.367 1.00 53.12 H new ATOM 0 HZ PHE A 35 11.779 6.341 -10.204 1.00 30.32 H new