USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) 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= -0.845 K(o=-0.84,f=-0.14) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.907 -2.022 -4.646 1.00 72.21 N ATOM 28 CA CYS A 3 5.151 -2.103 -5.402 1.00 23.32 C ATOM 29 C CYS A 3 6.308 -2.522 -4.501 1.00 52.45 C ATOM 30 O CYS A 3 6.199 -2.484 -3.275 1.00 31.55 O ATOM 31 CB CYS A 3 5.462 -0.757 -6.058 1.00 3.33 C ATOM 32 SG CYS A 3 5.165 0.682 -4.981 1.00 44.42 S ATOM 0 HA CYS A 3 5.027 -2.858 -6.179 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.505 -0.751 -6.374 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.856 -0.655 -6.958 1.00 3.33 H new ATOM 37 N ARG A 4 7.416 -2.921 -5.117 1.00 40.53 N ATOM 38 CA ARG A 4 8.594 -3.349 -4.372 1.00 34.14 C ATOM 39 C ARG A 4 9.405 -2.145 -3.902 1.00 32.42 C ATOM 40 O ARG A 4 9.601 -1.185 -4.649 1.00 71.00 O ATOM 41 CB ARG A 4 9.467 -4.261 -5.235 1.00 55.34 C ATOM 42 CG ARG A 4 8.676 -5.298 -6.017 1.00 2.03 C ATOM 43 CD ARG A 4 9.570 -6.074 -6.973 1.00 4.40 C ATOM 44 NE ARG A 4 10.227 -7.200 -6.315 1.00 40.22 N ATOM 45 CZ ARG A 4 10.719 -8.248 -6.967 1.00 0.30 C ATOM 46 NH1 ARG A 4 10.628 -8.312 -8.289 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 11.302 -9.234 -6.299 1.00 72.40 N ATOM 0 H ARG A 4 7.523 -2.957 -6.131 1.00 40.53 H new ATOM 0 HA ARG A 4 8.258 -3.904 -3.496 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.038 -3.649 -5.933 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.187 -4.772 -4.596 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.195 -5.989 -5.325 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.882 -4.805 -6.578 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.975 -6.440 -7.810 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.325 -5.405 -7.387 1.00 4.40 H new ATOM 0 HE ARG A 4 10.313 -7.181 -5.299 1.00 40.22 H new ATOM 0 HH11 ARG A 4 10.180 -7.556 -8.807 1.00 63.31 H new ATOM 0 HH12 ARG A 4 11.006 -9.117 -8.788 1.00 63.31 H new ATOM 0 HH21 ARG A 4 11.373 -9.189 -5.283 1.00 72.40 H new ATOM 0 HH22 ARG A 4 11.679 -10.038 -6.802 1.00 72.40 H new ATOM 61 N TYR A 5 9.876 -2.204 -2.662 1.00 12.35 N ATOM 62 CA TYR A 5 10.664 -1.118 -2.091 1.00 0.42 C ATOM 63 C TYR A 5 12.011 -0.993 -2.796 1.00 21.55 C ATOM 64 O TYR A 5 12.385 -1.846 -3.602 1.00 40.25 O ATOM 65 CB TYR A 5 10.880 -1.347 -0.594 1.00 44.45 C ATOM 66 CG TYR A 5 9.935 -0.554 0.282 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.015 -1.195 1.102 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.965 0.835 0.289 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.151 -0.474 1.903 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.105 1.563 1.088 1.00 50.21 C ATOM 71 CZ TYR A 5 8.199 0.904 1.893 1.00 45.44 C ATOM 72 OH TYR A 5 7.341 1.625 2.692 1.00 23.13 O ATOM 0 H TYR A 5 9.726 -2.992 -2.032 1.00 12.35 H new ATOM 0 HA TYR A 5 10.111 -0.190 -2.234 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.760 -2.408 -0.376 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.906 -1.083 -0.339 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.975 -2.274 1.113 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.672 1.354 -0.341 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.441 -0.987 2.534 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.142 2.642 1.083 1.00 50.21 H new ATOM 0 HH TYR A 5 7.505 2.583 2.567 1.00 23.13 H new ATOM 82 N LEU A 6 12.736 0.076 -2.488 1.00 32.24 N ATOM 83 CA LEU A 6 14.043 0.314 -3.092 1.00 72.41 C ATOM 84 C LEU A 6 14.858 -0.974 -3.151 1.00 64.43 C ATOM 85 O LEU A 6 14.948 -1.709 -2.167 1.00 61.20 O ATOM 86 CB LEU A 6 14.805 1.379 -2.300 1.00 2.51 C ATOM 87 CG LEU A 6 15.898 2.128 -3.064 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.323 3.355 -3.752 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.030 2.522 -2.125 1.00 52.12 C ATOM 0 H LEU A 6 12.442 0.792 -1.824 1.00 32.24 H new ATOM 0 HA LEU A 6 13.887 0.670 -4.111 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.087 2.108 -1.925 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.258 0.902 -1.431 1.00 2.51 H new ATOM 0 HG LEU A 6 16.301 1.464 -3.829 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.115 3.875 -4.290 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.548 3.049 -4.454 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.893 4.023 -3.005 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.799 3.054 -2.685 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.642 3.169 -1.338 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.461 1.626 -1.679 1.00 52.12 H new ATOM 101 N PHE A 7 15.453 -1.238 -4.308 1.00 41.05 N ATOM 102 CA PHE A 7 16.263 -2.437 -4.495 1.00 52.12 C ATOM 103 C PHE A 7 15.433 -3.696 -4.262 1.00 40.21 C ATOM 104 O PHE A 7 15.826 -4.579 -3.500 1.00 5.32 O ATOM 105 CB PHE A 7 17.463 -2.420 -3.546 1.00 60.43 C ATOM 106 CG PHE A 7 18.597 -1.560 -4.028 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.707 -0.242 -3.614 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.550 -2.069 -4.895 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.750 0.552 -4.055 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.594 -1.280 -5.340 1.00 13.15 C ATOM 111 CZ PHE A 7 20.693 0.032 -4.920 1.00 61.30 C ATOM 0 H PHE A 7 15.390 -0.639 -5.131 1.00 41.05 H new ATOM 0 HA PHE A 7 16.622 -2.446 -5.524 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.138 -2.064 -2.568 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.823 -3.440 -3.410 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.970 0.169 -2.940 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.476 -3.094 -5.227 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.827 1.577 -3.724 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.331 -1.689 -6.015 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.507 0.651 -5.268 1.00 61.30 H new ATOM 121 N GLY A 8 14.282 -3.770 -4.923 1.00 5.35 N ATOM 122 CA GLY A 8 13.414 -4.923 -4.774 1.00 71.54 C ATOM 123 C GLY A 8 13.718 -6.013 -5.782 1.00 51.24 C ATOM 124 O GLY A 8 13.085 -7.068 -5.778 1.00 35.43 O ATOM 0 H GLY A 8 13.935 -3.052 -5.559 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.519 -5.325 -3.766 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.376 -4.609 -4.885 1.00 71.54 H new ATOM 128 N GLY A 9 14.692 -5.757 -6.653 1.00 52.05 N ATOM 129 CA GLY A 9 15.061 -6.733 -7.661 1.00 44.25 C ATOM 130 C GLY A 9 14.016 -6.862 -8.752 1.00 50.22 C ATOM 131 O GLY A 9 13.584 -7.966 -9.082 1.00 4.32 O ATOM 0 H GLY A 9 15.231 -4.891 -6.677 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.014 -6.448 -8.107 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.208 -7.703 -7.186 1.00 44.25 H new ATOM 135 N CYS A 10 13.609 -5.729 -9.315 1.00 42.55 N ATOM 136 CA CYS A 10 12.608 -5.717 -10.375 1.00 13.14 C ATOM 137 C CYS A 10 13.255 -5.949 -11.738 1.00 3.32 C ATOM 138 O CYS A 10 14.475 -6.071 -11.845 1.00 4.52 O ATOM 139 CB CYS A 10 11.850 -4.388 -10.377 1.00 72.22 C ATOM 140 SG CYS A 10 12.845 -2.967 -10.932 1.00 32.34 S ATOM 0 H CYS A 10 13.958 -4.807 -9.054 1.00 42.55 H new ATOM 0 HA CYS A 10 11.905 -6.527 -10.184 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.977 -4.481 -11.023 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.483 -4.190 -9.370 1.00 72.22 H new ATOM 145 N LYS A 11 12.429 -6.007 -12.777 1.00 62.05 N ATOM 146 CA LYS A 11 12.919 -6.220 -14.133 1.00 32.33 C ATOM 147 C LYS A 11 12.370 -5.160 -15.083 1.00 12.44 C ATOM 148 O LYS A 11 13.060 -4.721 -16.005 1.00 12.21 O ATOM 149 CB LYS A 11 12.525 -7.615 -14.626 1.00 32.25 C ATOM 150 CG LYS A 11 12.955 -8.733 -13.693 1.00 34.31 C ATOM 151 CD LYS A 11 14.430 -9.059 -13.855 1.00 51.32 C ATOM 152 CE LYS A 11 14.665 -10.020 -15.009 1.00 2.34 C ATOM 153 NZ LYS A 11 14.513 -11.441 -14.588 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.416 -5.909 -12.705 1.00 62.05 H new ATOM 0 HA LYS A 11 14.006 -6.140 -14.117 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.443 -7.654 -14.752 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.967 -7.782 -15.608 1.00 32.25 H new ATOM 0 HG2 LYS A 11 12.757 -8.443 -12.661 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.360 -9.624 -13.894 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.990 -8.140 -14.026 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.810 -9.497 -12.932 1.00 51.32 H new ATOM 0 HE2 LYS A 11 13.961 -9.802 -15.812 1.00 2.34 H new ATOM 0 HE3 LYS A 11 15.666 -9.866 -15.412 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 14.681 -12.064 -15.403 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 15.202 -11.657 -13.839 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 13.550 -11.595 -14.227 1.00 12.24 H new ATOM 167 N THR A 12 11.127 -4.752 -14.853 1.00 33.34 N ATOM 168 CA THR A 12 10.486 -3.744 -15.688 1.00 74.44 C ATOM 169 C THR A 12 9.746 -2.716 -14.839 1.00 61.32 C ATOM 170 O THR A 12 9.491 -2.940 -13.655 1.00 33.41 O ATOM 171 CB THR A 12 9.495 -4.382 -16.680 1.00 12.12 C ATOM 172 OG1 THR A 12 8.540 -5.181 -15.972 1.00 74.21 O ATOM 173 CG2 THR A 12 10.227 -5.243 -17.698 1.00 74.35 C ATOM 0 H THR A 12 10.543 -5.104 -14.095 1.00 33.34 H new ATOM 0 HA THR A 12 11.279 -3.247 -16.247 1.00 74.44 H new ATOM 0 HB THR A 12 8.978 -3.581 -17.209 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.913 -5.582 -16.609 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.507 -5.683 -18.388 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.933 -4.627 -18.255 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.767 -6.037 -17.182 1.00 74.35 H new ATOM 181 N THR A 13 9.403 -1.587 -15.451 1.00 12.45 N ATOM 182 CA THR A 13 8.693 -0.524 -14.751 1.00 60.12 C ATOM 183 C THR A 13 7.365 -1.025 -14.193 1.00 14.34 C ATOM 184 O THR A 13 6.918 -0.580 -13.137 1.00 4.41 O ATOM 185 CB THR A 13 8.427 0.678 -15.676 1.00 4.15 C ATOM 186 OG1 THR A 13 9.614 1.003 -16.410 1.00 13.34 O ATOM 187 CG2 THR A 13 7.974 1.889 -14.875 1.00 74.33 C ATOM 0 H THR A 13 9.606 -1.385 -16.430 1.00 12.45 H new ATOM 0 HA THR A 13 9.333 -0.205 -13.928 1.00 60.12 H new ATOM 0 HB THR A 13 7.633 0.404 -16.371 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.437 1.767 -16.997 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.792 2.725 -15.551 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.055 1.649 -14.340 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.749 2.163 -14.159 1.00 74.33 H new ATOM 195 N ALA A 14 6.739 -1.953 -14.911 1.00 74.14 N ATOM 196 CA ALA A 14 5.464 -2.514 -14.486 1.00 31.12 C ATOM 197 C ALA A 14 5.602 -3.242 -13.152 1.00 2.23 C ATOM 198 O ALA A 14 4.634 -3.368 -12.401 1.00 20.44 O ATOM 199 CB ALA A 14 4.922 -3.458 -15.550 1.00 54.25 C ATOM 0 H ALA A 14 7.095 -2.331 -15.789 1.00 74.14 H new ATOM 0 HA ALA A 14 4.760 -1.692 -14.351 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.969 -3.870 -15.219 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.777 -2.911 -16.482 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.631 -4.270 -15.712 1.00 54.25 H new ATOM 205 N ASP A 15 6.808 -3.717 -12.865 1.00 51.31 N ATOM 206 CA ASP A 15 7.072 -4.431 -11.621 1.00 42.14 C ATOM 207 C ASP A 15 6.939 -3.499 -10.420 1.00 72.54 C ATOM 208 O ASP A 15 6.603 -3.935 -9.318 1.00 75.32 O ATOM 209 CB ASP A 15 8.471 -5.048 -11.650 1.00 54.21 C ATOM 210 CG ASP A 15 8.621 -6.092 -12.740 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.702 -6.712 -12.822 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.657 -6.288 -13.510 1.00 3.21 O1- ATOM 0 H ASP A 15 7.619 -3.621 -13.476 1.00 51.31 H new ATOM 0 HA ASP A 15 6.334 -5.227 -11.524 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.209 -4.260 -11.801 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.684 -5.503 -10.683 1.00 54.21 H new ATOM 217 N CYS A 16 7.204 -2.216 -10.641 1.00 35.42 N ATOM 218 CA CYS A 16 7.114 -1.223 -9.579 1.00 2.32 C ATOM 219 C CYS A 16 5.962 -0.256 -9.832 1.00 74.44 C ATOM 220 O CYS A 16 5.329 -0.290 -10.889 1.00 24.54 O ATOM 221 CB CYS A 16 8.429 -0.448 -9.466 1.00 62.30 C ATOM 222 SG CYS A 16 9.918 -1.472 -9.691 1.00 35.11 S ATOM 0 H CYS A 16 7.483 -1.840 -11.547 1.00 35.42 H new ATOM 0 HA CYS A 16 6.925 -1.747 -8.642 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.434 0.349 -10.210 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.474 0.029 -8.487 1.00 62.30 H new ATOM 227 N CYS A 17 5.694 0.606 -8.857 1.00 13.54 N ATOM 228 CA CYS A 17 4.617 1.582 -8.973 1.00 70.01 C ATOM 229 C CYS A 17 5.143 2.911 -9.508 1.00 72.34 C ATOM 230 O CYS A 17 6.351 3.100 -9.651 1.00 23.21 O ATOM 231 CB CYS A 17 3.946 1.796 -7.615 1.00 42.31 C ATOM 232 SG CYS A 17 5.089 2.320 -6.296 1.00 12.11 S ATOM 0 H CYS A 17 6.208 0.648 -7.977 1.00 13.54 H new ATOM 0 HA CYS A 17 3.881 1.193 -9.677 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.163 2.547 -7.723 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.459 0.869 -7.312 1.00 42.31 H new ATOM 237 N LYS A 18 4.228 3.828 -9.801 1.00 24.14 N ATOM 238 CA LYS A 18 4.597 5.140 -10.319 1.00 34.03 C ATOM 239 C LYS A 18 5.660 5.792 -9.440 1.00 73.31 C ATOM 240 O LYS A 18 6.619 6.380 -9.941 1.00 12.41 O ATOM 241 CB LYS A 18 3.365 6.043 -10.403 1.00 30.01 C ATOM 242 CG LYS A 18 2.634 6.199 -9.080 1.00 32.43 C ATOM 243 CD LYS A 18 1.156 6.482 -9.290 1.00 21.22 C ATOM 244 CE LYS A 18 0.333 6.076 -8.077 1.00 4.12 C ATOM 245 NZ LYS A 18 -1.076 5.760 -8.443 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.224 3.687 -9.688 1.00 24.14 H new ATOM 0 HA LYS A 18 5.010 5.006 -11.319 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.670 7.027 -10.758 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.676 5.636 -11.143 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.751 5.291 -8.489 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.083 7.011 -8.508 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.013 7.544 -9.489 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.802 5.942 -10.168 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.789 5.207 -7.603 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.346 6.882 -7.343 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.604 5.488 -7.589 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.519 6.597 -8.872 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.090 4.974 -9.124 1.00 52.51 H new ATOM 259 N HIS A 19 5.485 5.682 -8.127 1.00 24.55 N ATOM 260 CA HIS A 19 6.431 6.259 -7.179 1.00 30.43 C ATOM 261 C HIS A 19 7.852 5.792 -7.476 1.00 24.03 C ATOM 262 O HIS A 19 8.819 6.521 -7.244 1.00 24.22 O ATOM 263 CB HIS A 19 6.047 5.880 -5.748 1.00 23.21 C ATOM 264 CG HIS A 19 4.639 6.245 -5.391 1.00 60.12 C ATOM 265 ND1 HIS A 19 3.975 5.711 -4.305 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.767 7.096 -5.980 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.756 6.217 -4.244 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.605 7.061 -5.248 1.00 51.34 N ATOM 0 H HIS A 19 4.697 5.199 -7.696 1.00 24.55 H new ATOM 0 HA HIS A 19 6.394 7.343 -7.283 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.180 4.806 -5.617 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.729 6.373 -5.055 1.00 23.21 H new ATOM 0 HD2 HIS A 19 3.951 7.692 -6.862 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.010 5.980 -3.500 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.762 7.600 -5.448 1.00 51.34 H new ATOM 276 N LEU A 20 7.974 4.573 -7.990 1.00 31.24 N ATOM 277 CA LEU A 20 9.278 4.007 -8.319 1.00 22.12 C ATOM 278 C LEU A 20 9.494 3.980 -9.828 1.00 64.53 C ATOM 279 O LEU A 20 8.566 4.207 -10.603 1.00 3.21 O ATOM 280 CB LEU A 20 9.401 2.594 -7.749 1.00 62.02 C ATOM 281 CG LEU A 20 9.026 2.429 -6.275 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.405 1.063 -6.031 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.247 2.626 -5.388 1.00 14.21 C ATOM 0 H LEU A 20 7.185 3.957 -8.188 1.00 31.24 H new ATOM 0 HA LEU A 20 10.045 4.640 -7.872 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.771 1.929 -8.340 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.430 2.259 -7.881 1.00 62.02 H new ATOM 0 HG LEU A 20 8.289 3.191 -6.021 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.145 0.965 -4.977 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.506 0.959 -6.638 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.119 0.285 -6.303 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.961 2.505 -4.343 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.006 1.887 -5.644 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.650 3.627 -5.540 1.00 14.21 H new ATOM 295 N GLY A 21 10.727 3.697 -10.239 1.00 44.12 N ATOM 296 CA GLY A 21 11.043 3.643 -11.655 1.00 63.11 C ATOM 297 C GLY A 21 12.050 2.558 -11.983 1.00 44.30 C ATOM 298 O GLY A 21 13.254 2.810 -12.021 1.00 41.21 O ATOM 0 H GLY A 21 11.512 3.504 -9.617 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.128 3.469 -12.222 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.437 4.608 -11.973 1.00 63.11 H new ATOM 302 N CYS A 22 11.556 1.347 -12.220 1.00 14.24 N ATOM 303 CA CYS A 22 12.420 0.218 -12.545 1.00 43.20 C ATOM 304 C CYS A 22 13.397 0.585 -13.658 1.00 1.04 C ATOM 305 O CYS A 22 12.991 0.888 -14.779 1.00 35.31 O ATOM 306 CB CYS A 22 11.580 -0.990 -12.965 1.00 21.13 C ATOM 307 SG CYS A 22 12.456 -2.582 -12.845 1.00 22.12 S ATOM 0 H CYS A 22 10.561 1.122 -12.193 1.00 14.24 H new ATOM 0 HA CYS A 22 12.992 -0.039 -11.653 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.686 -1.032 -12.343 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.246 -0.848 -13.993 1.00 21.13 H new ATOM 312 N ARG A 23 14.687 0.553 -13.338 1.00 62.52 N ATOM 313 CA ARG A 23 15.723 0.881 -14.311 1.00 60.32 C ATOM 314 C ARG A 23 16.060 -0.330 -15.177 1.00 33.44 C ATOM 315 O ARG A 23 16.033 -1.469 -14.709 1.00 1.02 O ATOM 316 CB ARG A 23 16.982 1.379 -13.598 1.00 32.15 C ATOM 317 CG ARG A 23 16.959 2.867 -13.292 1.00 4.34 C ATOM 318 CD ARG A 23 18.332 3.369 -12.871 1.00 32.31 C ATOM 319 NE ARG A 23 19.108 3.858 -14.008 1.00 33.20 N ATOM 320 CZ ARG A 23 20.138 4.689 -13.892 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.512 5.123 -12.697 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.794 5.089 -14.974 1.00 61.52 N ATOM 0 H ARG A 23 15.039 0.304 -12.414 1.00 62.52 H new ATOM 0 HA ARG A 23 15.342 1.672 -14.957 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.104 0.827 -12.666 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.852 1.157 -14.217 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.624 3.416 -14.172 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.238 3.066 -12.499 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.217 4.169 -12.140 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.877 2.564 -12.379 1.00 32.31 H new ATOM 0 HE ARG A 23 18.845 3.544 -14.942 1.00 33.20 H new ATOM 0 HH11 ARG A 23 20.009 4.819 -11.864 1.00 55.32 H new ATOM 0 HH12 ARG A 23 21.303 5.761 -12.611 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.507 4.758 -15.895 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.585 5.727 -14.884 1.00 61.52 H new ATOM 336 N THR A 24 16.379 -0.077 -16.442 1.00 72.10 N ATOM 337 CA THR A 24 16.719 -1.144 -17.373 1.00 2.31 C ATOM 338 C THR A 24 18.181 -1.552 -17.231 1.00 22.43 C ATOM 339 O THR A 24 18.561 -2.670 -17.579 1.00 74.32 O ATOM 340 CB THR A 24 16.454 -0.723 -18.832 1.00 23.21 C ATOM 341 OG1 THR A 24 17.272 0.401 -19.173 1.00 73.23 O ATOM 342 CG2 THR A 24 14.988 -0.373 -19.036 1.00 15.22 C ATOM 0 H THR A 24 16.409 0.859 -16.845 1.00 72.10 H new ATOM 0 HA THR A 24 16.082 -1.993 -17.127 1.00 2.31 H new ATOM 0 HB THR A 24 16.703 -1.562 -19.481 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.099 0.661 -20.102 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.825 -0.079 -20.073 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.371 -1.241 -18.804 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.716 0.452 -18.378 1.00 15.22 H new ATOM 350 N ASP A 25 18.998 -0.638 -16.717 1.00 33.45 N ATOM 351 CA ASP A 25 20.419 -0.903 -16.527 1.00 42.45 C ATOM 352 C ASP A 25 20.697 -1.383 -15.106 1.00 55.24 C ATOM 353 O ASP A 25 21.541 -2.254 -14.887 1.00 14.42 O ATOM 354 CB ASP A 25 21.238 0.354 -16.824 1.00 32.54 C ATOM 355 CG ASP A 25 22.731 0.091 -16.802 1.00 51.25 C ATOM 356 OD1 ASP A 25 23.328 -0.041 -17.890 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.303 0.017 -15.693 1.00 51.32 O1- ATOM 0 H ASP A 25 18.700 0.293 -16.425 1.00 33.45 H new ATOM 0 HA ASP A 25 20.713 -1.691 -17.221 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.955 0.746 -17.801 1.00 32.54 H new ATOM 0 HB3 ASP A 25 20.997 1.123 -16.090 1.00 32.54 H new ATOM 362 N LEU A 26 19.984 -0.810 -14.144 1.00 23.44 N ATOM 363 CA LEU A 26 20.154 -1.178 -12.742 1.00 4.31 C ATOM 364 C LEU A 26 19.223 -2.326 -12.364 1.00 43.31 C ATOM 365 O LEU A 26 19.577 -3.184 -11.554 1.00 43.41 O ATOM 366 CB LEU A 26 19.886 0.029 -11.841 1.00 25.33 C ATOM 367 CG LEU A 26 21.013 1.058 -11.745 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.295 0.402 -11.259 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.234 1.734 -13.091 1.00 12.42 C ATOM 0 H LEU A 26 19.282 -0.088 -14.308 1.00 23.44 H new ATOM 0 HA LEU A 26 21.183 -1.507 -12.601 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.990 0.534 -12.201 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.666 -0.334 -10.837 1.00 25.33 H new ATOM 0 HG LEU A 26 20.723 1.820 -11.022 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.086 1.150 -11.197 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.130 -0.034 -10.274 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.590 -0.381 -11.957 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.040 2.463 -13.004 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.502 0.984 -13.835 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.319 2.240 -13.399 1.00 12.42 H new ATOM 381 N TYR A 27 18.035 -2.337 -12.956 1.00 73.34 N ATOM 382 CA TYR A 27 17.054 -3.380 -12.682 1.00 72.31 C ATOM 383 C TYR A 27 16.621 -3.349 -11.219 1.00 54.13 C ATOM 384 O TYR A 27 16.722 -4.350 -10.509 1.00 15.25 O ATOM 385 CB TYR A 27 17.629 -4.754 -13.026 1.00 1.11 C ATOM 386 CG TYR A 27 17.248 -5.242 -14.406 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.172 -4.362 -15.479 1.00 55.44 C ATOM 388 CD2 TYR A 27 16.965 -6.583 -14.636 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.823 -4.803 -16.740 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.616 -7.032 -15.896 1.00 42.54 C ATOM 391 CZ TYR A 27 16.547 -6.139 -16.944 1.00 63.21 C ATOM 392 OH TYR A 27 16.200 -6.582 -18.200 1.00 60.14 O ATOM 0 H TYR A 27 17.727 -1.635 -13.629 1.00 73.34 H new ATOM 0 HA TYR A 27 16.180 -3.194 -13.306 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.716 -4.713 -12.952 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.286 -5.478 -12.286 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.390 -3.316 -15.324 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.019 -7.285 -13.817 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.766 -4.105 -17.563 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.398 -8.077 -16.059 1.00 42.54 H new ATOM 0 HH TYR A 27 16.039 -7.548 -18.173 1.00 60.14 H new ATOM 402 N TYR A 28 16.140 -2.193 -10.775 1.00 44.13 N ATOM 403 CA TYR A 28 15.692 -2.030 -9.397 1.00 64.20 C ATOM 404 C TYR A 28 14.734 -0.850 -9.272 1.00 63.44 C ATOM 405 O TYR A 28 14.875 0.157 -9.967 1.00 14.52 O ATOM 406 CB TYR A 28 16.893 -1.828 -8.471 1.00 20.12 C ATOM 407 CG TYR A 28 17.305 -0.381 -8.319 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.683 0.373 -9.424 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.315 0.233 -7.073 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.061 1.695 -9.291 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.689 1.555 -6.931 1.00 35.23 C ATOM 412 CZ TYR A 28 18.061 2.282 -8.043 1.00 55.23 C ATOM 413 OH TYR A 28 18.436 3.599 -7.905 1.00 44.20 O ATOM 0 H TYR A 28 16.050 -1.355 -11.349 1.00 44.13 H new ATOM 0 HA TYR A 28 15.162 -2.936 -9.103 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.655 -2.234 -7.488 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.738 -2.399 -8.856 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.681 -0.083 -10.403 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.025 -0.333 -6.200 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.355 2.266 -10.160 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.690 2.017 -5.955 1.00 35.23 H new ATOM 0 HH TYR A 28 18.380 3.858 -6.962 1.00 44.20 H new ATOM 423 N CYS A 29 13.759 -0.981 -8.379 1.00 4.53 N ATOM 424 CA CYS A 29 12.776 0.073 -8.160 1.00 34.50 C ATOM 425 C CYS A 29 13.422 1.295 -7.515 1.00 63.11 C ATOM 426 O CYS A 29 13.908 1.231 -6.386 1.00 31.01 O ATOM 427 CB CYS A 29 11.636 -0.440 -7.277 1.00 62.03 C ATOM 428 SG CYS A 29 10.764 -1.888 -7.954 1.00 2.52 S ATOM 0 H CYS A 29 13.629 -1.807 -7.795 1.00 4.53 H new ATOM 0 HA CYS A 29 12.373 0.366 -9.129 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.038 -0.697 -6.297 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.917 0.365 -7.126 1.00 62.03 H new ATOM 433 N ALA A 30 13.426 2.408 -8.241 1.00 72.35 N ATOM 434 CA ALA A 30 14.010 3.646 -7.740 1.00 12.11 C ATOM 435 C ALA A 30 12.935 4.580 -7.198 1.00 32.10 C ATOM 436 O ALA A 30 12.238 5.248 -7.960 1.00 51.21 O ATOM 437 CB ALA A 30 14.807 4.335 -8.838 1.00 11.34 C ATOM 0 H ALA A 30 13.031 2.478 -9.179 1.00 72.35 H new ATOM 0 HA ALA A 30 14.683 3.396 -6.920 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.238 5.258 -8.450 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.606 3.676 -9.176 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.149 4.565 -9.676 1.00 11.34 H new ATOM 443 N TRP A 31 12.807 4.623 -5.877 1.00 42.21 N ATOM 444 CA TRP A 31 11.815 5.477 -5.232 1.00 13.52 C ATOM 445 C TRP A 31 12.125 6.950 -5.475 1.00 54.02 C ATOM 446 O TRP A 31 13.094 7.486 -4.938 1.00 54.21 O ATOM 447 CB TRP A 31 11.768 5.193 -3.730 1.00 3.31 C ATOM 448 CG TRP A 31 10.712 5.978 -3.010 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.738 7.311 -2.717 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.476 5.475 -2.493 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.592 7.668 -2.049 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.801 6.560 -1.898 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.871 4.215 -2.475 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.554 6.420 -1.293 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.635 4.078 -1.874 1.00 75.01 C ATOM 456 CH2 TRP A 31 6.986 5.176 -1.290 1.00 42.20 C ATOM 0 H TRP A 31 13.377 4.077 -5.231 1.00 42.21 H new ATOM 0 HA TRP A 31 10.841 5.254 -5.667 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.590 4.129 -3.574 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.741 5.420 -3.294 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.542 7.986 -2.973 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.367 8.606 -1.719 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.361 3.364 -2.923 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.053 7.264 -0.842 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.160 3.108 -1.853 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.019 5.036 -0.829 1.00 42.20 H new ATOM 467 N ASP A 32 11.296 7.598 -6.285 1.00 74.03 N ATOM 468 CA ASP A 32 11.481 9.011 -6.597 1.00 75.23 C ATOM 469 C ASP A 32 10.137 9.706 -6.783 1.00 71.44 C ATOM 470 O ASP A 32 9.842 10.697 -6.116 1.00 22.11 O ATOM 471 CB ASP A 32 12.330 9.169 -7.860 1.00 3.31 C ATOM 472 CG ASP A 32 12.826 10.589 -8.050 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.535 11.441 -7.184 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.505 10.849 -9.065 1.00 24.24 O1- ATOM 0 H ASP A 32 10.489 7.168 -6.738 1.00 74.03 H new ATOM 0 HA ASP A 32 11.999 9.478 -5.759 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.183 8.493 -7.808 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.742 8.873 -8.729 1.00 3.31 H new ATOM 479 N GLY A 33 9.325 9.182 -7.696 1.00 33.45 N ATOM 480 CA GLY A 33 8.022 9.766 -7.954 1.00 61.24 C ATOM 481 C GLY A 33 8.036 10.715 -9.136 1.00 25.24 C ATOM 482 O GLY A 33 7.000 10.966 -9.754 1.00 71.11 O ATOM 0 H GLY A 33 9.547 8.363 -8.262 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.301 8.970 -8.140 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.685 10.301 -7.066 1.00 61.24 H new ATOM 486 N THR A 34 9.213 11.247 -9.453 1.00 63.52 N ATOM 487 CA THR A 34 9.357 12.175 -10.567 1.00 13.13 C ATOM 488 C THR A 34 10.460 11.726 -11.518 1.00 62.52 C ATOM 489 O THR A 34 11.476 11.177 -11.091 1.00 61.05 O ATOM 490 CB THR A 34 9.671 13.600 -10.073 1.00 40.20 C ATOM 491 OG1 THR A 34 10.992 13.649 -9.524 1.00 44.04 O ATOM 492 CG2 THR A 34 8.662 14.042 -9.022 1.00 75.33 C ATOM 0 H THR A 34 10.080 11.050 -8.953 1.00 63.52 H new ATOM 0 HA THR A 34 8.405 12.183 -11.097 1.00 13.13 H new ATOM 0 HB THR A 34 9.607 14.278 -10.924 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.184 14.559 -9.214 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.903 15.051 -8.688 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.661 14.032 -9.452 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.699 13.360 -8.173 1.00 75.33 H new ATOM 500 N PHE A 35 10.254 11.961 -12.809 1.00 24.34 N ATOM 501 CA PHE A 35 11.232 11.581 -13.822 1.00 43.45 C ATOM 502 C PHE A 35 11.607 12.776 -14.692 1.00 21.20 C ATOM 503 O PHE A 35 11.684 12.665 -15.915 1.00 3.31 O ATOM 504 CB PHE A 35 10.678 10.453 -14.696 1.00 21.53 C ATOM 505 CG PHE A 35 10.424 9.180 -13.941 1.00 60.01 C ATOM 506 CD1 PHE A 35 11.309 8.116 -14.031 1.00 14.44 C ATOM 507 CD2 PHE A 35 9.300 9.045 -13.141 1.00 4.44 C ATOM 508 CE1 PHE A 35 11.076 6.944 -13.338 1.00 11.21 C ATOM 509 CE2 PHE A 35 9.062 7.875 -12.446 1.00 53.12 C ATOM 510 CZ PHE A 35 9.952 6.823 -12.544 1.00 30.32 C ATOM 0 H PHE A 35 9.418 12.413 -13.179 1.00 24.34 H new ATOM 0 HA PHE A 35 12.129 11.230 -13.312 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.748 10.785 -15.157 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.380 10.252 -15.505 1.00 21.53 H new ATOM 0 HD1 PHE A 35 12.190 8.205 -14.650 1.00 14.44 H new ATOM 0 HD2 PHE A 35 8.602 9.865 -13.060 1.00 4.44 H new ATOM 0 HE1 PHE A 35 11.772 6.122 -13.417 1.00 11.21 H new ATOM 0 HE2 PHE A 35 8.182 7.783 -11.827 1.00 53.12 H new ATOM 0 HZ PHE A 35 9.769 5.908 -12.001 1.00 30.32 H new