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+ 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 HE2:sc= -0.848 X(o=-0.85,f=-0.89) 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 2:sc= 0.525 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.913 -2.034 -4.650 1.00 72.21 N ATOM 28 CA CYS A 3 5.157 -2.116 -5.408 1.00 23.32 C ATOM 29 C CYS A 3 6.316 -2.533 -4.507 1.00 52.45 C ATOM 30 O CYS A 3 6.210 -2.491 -3.282 1.00 31.55 O ATOM 31 CB CYS A 3 5.467 -0.769 -6.065 1.00 3.33 C ATOM 32 SG CYS A 3 5.187 0.669 -4.984 1.00 44.42 S ATOM 0 HA CYS A 3 5.032 -2.872 -6.184 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.507 -0.767 -6.391 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.852 -0.663 -6.959 1.00 3.33 H new ATOM 37 N ARG A 4 7.422 -2.935 -5.124 1.00 40.53 N ATOM 38 CA ARG A 4 8.601 -3.361 -4.380 1.00 34.14 C ATOM 39 C ARG A 4 9.411 -2.157 -3.910 1.00 32.42 C ATOM 40 O ARG A 4 9.614 -1.200 -4.659 1.00 71.00 O ATOM 41 CB ARG A 4 9.475 -4.271 -5.244 1.00 55.34 C ATOM 42 CG ARG A 4 8.686 -5.309 -6.027 1.00 2.03 C ATOM 43 CD ARG A 4 9.582 -6.085 -6.979 1.00 4.40 C ATOM 44 NE ARG A 4 10.236 -7.213 -6.319 1.00 40.22 N ATOM 45 CZ ARG A 4 10.725 -8.262 -6.970 1.00 0.30 C ATOM 46 NH1 ARG A 4 10.636 -8.328 -8.292 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 11.307 -9.248 -6.299 1.00 72.40 N ATOM 0 H ARG A 4 7.526 -2.975 -6.138 1.00 40.53 H new ATOM 0 HA ARG A 4 8.266 -3.916 -3.504 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.045 -3.658 -5.942 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.196 -4.781 -4.605 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.203 -5.999 -5.335 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.894 -4.817 -6.591 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.990 -6.450 -7.818 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.339 -5.417 -7.390 1.00 4.40 H new ATOM 0 HE ARG A 4 10.322 -7.193 -5.303 1.00 40.22 H new ATOM 0 HH11 ARG A 4 10.191 -7.571 -8.812 1.00 63.31 H new ATOM 0 HH12 ARG A 4 11.013 -9.135 -8.789 1.00 63.31 H new ATOM 0 HH21 ARG A 4 11.379 -9.200 -5.283 1.00 72.40 H new ATOM 0 HH22 ARG A 4 11.682 -10.054 -6.800 1.00 72.40 H new ATOM 61 N TYR A 5 9.871 -2.209 -2.664 1.00 12.35 N ATOM 62 CA TYR A 5 10.656 -1.122 -2.092 1.00 0.42 C ATOM 63 C TYR A 5 12.003 -0.994 -2.798 1.00 21.55 C ATOM 64 O TYR A 5 12.380 -1.847 -3.602 1.00 40.25 O ATOM 65 CB TYR A 5 10.871 -1.352 -0.596 1.00 44.45 C ATOM 66 CG TYR A 5 9.924 -0.565 0.281 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.006 -1.209 1.100 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.948 0.825 0.290 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.138 -0.493 1.901 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.084 1.549 1.089 1.00 50.21 C ATOM 71 CZ TYR A 5 8.181 0.886 1.893 1.00 45.44 C ATOM 72 OH TYR A 5 7.320 1.602 2.690 1.00 23.13 O ATOM 0 H TYR A 5 9.713 -2.993 -2.031 1.00 12.35 H new ATOM 0 HA TYR A 5 10.102 -0.194 -2.233 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.755 -2.414 -0.380 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.896 -1.085 -0.340 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.970 -2.288 1.111 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.654 1.348 -0.338 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.429 -1.010 2.531 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.116 2.629 1.084 1.00 50.21 H new ATOM 0 HH TYR A 5 7.481 2.561 2.567 1.00 23.13 H new ATOM 82 N LEU A 6 12.725 0.078 -2.490 1.00 32.24 N ATOM 83 CA LEU A 6 14.031 0.320 -3.093 1.00 72.41 C ATOM 84 C LEU A 6 14.850 -0.965 -3.150 1.00 64.43 C ATOM 85 O LEU A 6 14.945 -1.699 -2.167 1.00 61.20 O ATOM 86 CB LEU A 6 14.790 1.386 -2.301 1.00 2.51 C ATOM 87 CG LEU A 6 15.862 2.158 -3.072 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.265 3.395 -3.723 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.011 2.540 -2.150 1.00 52.12 C ATOM 0 H LEU A 6 12.428 0.793 -1.826 1.00 32.24 H new ATOM 0 HA LEU A 6 13.874 0.675 -4.111 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.068 2.101 -1.908 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.262 0.906 -1.444 1.00 2.51 H new ATOM 0 HG LEU A 6 16.253 1.512 -3.858 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.043 3.931 -4.267 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.477 3.098 -4.415 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.846 4.045 -2.954 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.764 3.089 -2.715 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.636 3.168 -1.342 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.457 1.638 -1.732 1.00 52.12 H new ATOM 101 N PHE A 7 15.442 -1.231 -4.310 1.00 41.05 N ATOM 102 CA PHE A 7 16.255 -2.428 -4.497 1.00 52.12 C ATOM 103 C PHE A 7 15.430 -3.689 -4.261 1.00 40.21 C ATOM 104 O PHE A 7 15.826 -4.570 -3.498 1.00 5.32 O ATOM 105 CB PHE A 7 17.457 -2.406 -3.549 1.00 60.43 C ATOM 106 CG PHE A 7 18.461 -1.338 -3.878 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.595 -0.222 -3.068 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.270 -1.451 -4.996 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.518 0.763 -3.368 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.196 -0.470 -5.301 1.00 13.15 C ATOM 111 CZ PHE A 7 20.318 0.638 -4.486 1.00 61.30 C ATOM 0 H PHE A 7 15.374 -0.634 -5.134 1.00 41.05 H new ATOM 0 HA PHE A 7 16.612 -2.437 -5.527 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.102 -2.258 -2.529 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.950 -3.378 -3.577 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.971 -0.120 -2.192 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.177 -2.315 -5.637 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.613 1.628 -2.729 1.00 3.14 H new ATOM 0 HE2 PHE A 7 20.823 -0.570 -6.175 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.039 1.406 -4.723 1.00 61.30 H new ATOM 121 N GLY A 8 14.278 -3.767 -4.920 1.00 5.35 N ATOM 122 CA GLY A 8 13.413 -4.923 -4.769 1.00 71.54 C ATOM 123 C GLY A 8 13.719 -6.012 -5.778 1.00 51.24 C ATOM 124 O GLY A 8 13.082 -7.063 -5.779 1.00 35.43 O ATOM 0 H GLY A 8 13.928 -3.050 -5.556 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.521 -5.325 -3.762 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.374 -4.612 -4.878 1.00 71.54 H new ATOM 128 N GLY A 9 14.699 -5.758 -6.641 1.00 52.05 N ATOM 129 CA GLY A 9 15.069 -6.735 -7.650 1.00 44.25 C ATOM 130 C GLY A 9 14.027 -6.863 -8.743 1.00 50.22 C ATOM 131 O GLY A 9 13.596 -7.969 -9.073 1.00 4.32 O ATOM 0 H GLY A 9 15.242 -4.895 -6.660 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.023 -6.451 -8.094 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.214 -7.705 -7.175 1.00 44.25 H new ATOM 135 N CYS A 10 13.619 -5.731 -9.306 1.00 42.55 N ATOM 136 CA CYS A 10 12.620 -5.720 -10.367 1.00 13.14 C ATOM 137 C CYS A 10 13.269 -5.947 -11.729 1.00 3.32 C ATOM 138 O CYS A 10 14.488 -6.093 -11.832 1.00 4.52 O ATOM 139 CB CYS A 10 11.861 -4.392 -10.368 1.00 72.22 C ATOM 140 SG CYS A 10 12.847 -2.972 -10.942 1.00 32.34 S ATOM 0 H CYS A 10 13.966 -4.808 -9.044 1.00 42.55 H new ATOM 0 HA CYS A 10 11.918 -6.533 -10.178 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.980 -4.490 -11.003 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.505 -4.189 -9.358 1.00 72.22 H new ATOM 145 N LYS A 11 12.448 -5.978 -12.773 1.00 62.05 N ATOM 146 CA LYS A 11 12.940 -6.187 -14.129 1.00 32.33 C ATOM 147 C LYS A 11 12.378 -5.135 -15.080 1.00 12.44 C ATOM 148 O LYS A 11 13.068 -4.671 -15.987 1.00 12.21 O ATOM 149 CB LYS A 11 12.564 -7.587 -14.620 1.00 32.25 C ATOM 150 CG LYS A 11 13.380 -8.696 -13.979 1.00 34.31 C ATOM 151 CD LYS A 11 13.212 -10.012 -14.720 1.00 51.32 C ATOM 152 CE LYS A 11 14.423 -10.914 -14.535 1.00 2.34 C ATOM 153 NZ LYS A 11 14.516 -11.439 -13.144 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.437 -5.861 -12.705 1.00 62.05 H new ATOM 0 HA LYS A 11 14.026 -6.094 -14.113 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.507 -7.762 -14.418 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.694 -7.631 -15.701 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.433 -8.415 -13.969 1.00 34.31 H new ATOM 0 HG3 LYS A 11 13.074 -8.821 -12.940 1.00 34.31 H new ATOM 0 HD2 LYS A 11 12.319 -10.522 -14.360 1.00 51.32 H new ATOM 0 HD3 LYS A 11 13.061 -9.816 -15.782 1.00 51.32 H new ATOM 0 HE2 LYS A 11 14.365 -11.748 -15.235 1.00 2.34 H new ATOM 0 HE3 LYS A 11 15.330 -10.359 -14.775 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 15.354 -12.049 -13.058 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 14.597 -10.645 -12.478 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 13.662 -11.990 -12.923 1.00 12.24 H new ATOM 167 N THR A 12 11.120 -4.762 -14.864 1.00 33.34 N ATOM 168 CA THR A 12 10.466 -3.765 -15.701 1.00 74.44 C ATOM 169 C THR A 12 9.730 -2.732 -14.855 1.00 61.32 C ATOM 170 O THR A 12 9.476 -2.953 -13.670 1.00 33.41 O ATOM 171 CB THR A 12 9.467 -4.417 -16.676 1.00 12.12 C ATOM 172 OG1 THR A 12 8.575 -5.278 -15.960 1.00 74.21 O ATOM 173 CG2 THR A 12 10.197 -5.213 -17.747 1.00 74.35 C ATOM 0 H THR A 12 10.535 -5.136 -14.117 1.00 33.34 H new ATOM 0 HA THR A 12 11.251 -3.270 -16.273 1.00 74.44 H new ATOM 0 HB THR A 12 8.896 -3.625 -17.160 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.942 -5.687 -16.586 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.471 -5.664 -18.423 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.854 -4.549 -18.310 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.790 -5.997 -17.277 1.00 74.35 H new ATOM 181 N THR A 13 9.390 -1.602 -15.468 1.00 12.45 N ATOM 182 CA THR A 13 8.684 -0.536 -14.771 1.00 60.12 C ATOM 183 C THR A 13 7.360 -1.033 -14.203 1.00 14.34 C ATOM 184 O THR A 13 6.918 -0.583 -13.146 1.00 4.41 O ATOM 185 CB THR A 13 8.413 0.661 -15.701 1.00 4.15 C ATOM 186 OG1 THR A 13 9.609 1.012 -16.407 1.00 13.34 O ATOM 187 CG2 THR A 13 7.917 1.861 -14.909 1.00 74.33 C ATOM 0 H THR A 13 9.593 -1.402 -16.447 1.00 12.45 H new ATOM 0 HA THR A 13 9.329 -0.213 -13.954 1.00 60.12 H new ATOM 0 HB THR A 13 7.641 0.372 -16.414 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.429 1.773 -16.998 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.733 2.694 -15.588 1.00 74.33 H new ATOM 0 HG22 THR A 13 6.992 1.600 -14.395 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.670 2.150 -14.176 1.00 74.33 H new ATOM 195 N ALA A 14 6.730 -1.964 -14.911 1.00 74.14 N ATOM 196 CA ALA A 14 5.455 -2.524 -14.476 1.00 31.12 C ATOM 197 C ALA A 14 5.602 -3.249 -13.143 1.00 2.23 C ATOM 198 O ALA A 14 4.640 -3.379 -12.387 1.00 20.44 O ATOM 199 CB ALA A 14 4.905 -3.467 -15.535 1.00 54.25 C ATOM 0 H ALA A 14 7.081 -2.347 -15.789 1.00 74.14 H new ATOM 0 HA ALA A 14 4.752 -1.702 -14.337 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.953 -3.878 -15.198 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.755 -2.921 -16.466 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.612 -4.279 -15.701 1.00 54.25 H new ATOM 205 N ASP A 15 6.812 -3.720 -12.860 1.00 51.31 N ATOM 206 CA ASP A 15 7.085 -4.432 -11.618 1.00 42.14 C ATOM 207 C ASP A 15 6.952 -3.501 -10.417 1.00 72.54 C ATOM 208 O ASP A 15 6.624 -3.936 -9.313 1.00 75.32 O ATOM 209 CB ASP A 15 8.486 -5.043 -11.651 1.00 54.21 C ATOM 210 CG ASP A 15 8.641 -6.076 -12.751 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.750 -6.632 -12.891 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.653 -6.328 -13.471 1.00 3.21 O1- ATOM 0 H ASP A 15 7.620 -3.621 -13.475 1.00 51.31 H new ATOM 0 HA ASP A 15 6.351 -5.232 -11.519 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.221 -4.251 -11.794 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.700 -5.507 -10.688 1.00 54.21 H new ATOM 217 N CYS A 16 7.211 -2.216 -10.640 1.00 35.42 N ATOM 218 CA CYS A 16 7.122 -1.222 -9.577 1.00 2.32 C ATOM 219 C CYS A 16 5.966 -0.258 -9.829 1.00 74.44 C ATOM 220 O CYS A 16 5.331 -0.295 -10.884 1.00 24.54 O ATOM 221 CB CYS A 16 8.435 -0.445 -9.467 1.00 62.30 C ATOM 222 SG CYS A 16 9.925 -1.466 -9.695 1.00 35.11 S ATOM 0 H CYS A 16 7.484 -1.839 -11.548 1.00 35.42 H new ATOM 0 HA CYS A 16 6.937 -1.745 -8.638 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.436 0.352 -10.211 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.481 0.032 -8.488 1.00 62.30 H new ATOM 227 N CYS A 17 5.698 0.604 -8.854 1.00 13.54 N ATOM 228 CA CYS A 17 4.619 1.578 -8.968 1.00 70.01 C ATOM 229 C CYS A 17 5.140 2.904 -9.516 1.00 72.34 C ATOM 230 O CYS A 17 6.346 3.092 -9.674 1.00 23.21 O ATOM 231 CB CYS A 17 3.959 1.800 -7.607 1.00 42.31 C ATOM 232 SG CYS A 17 5.115 2.311 -6.294 1.00 12.11 S ATOM 0 H CYS A 17 6.214 0.648 -7.975 1.00 13.54 H new ATOM 0 HA CYS A 17 3.878 1.183 -9.663 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.185 2.560 -7.710 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.463 0.879 -7.301 1.00 42.31 H new ATOM 237 N LYS A 18 4.222 3.820 -9.803 1.00 24.14 N ATOM 238 CA LYS A 18 4.585 5.129 -10.331 1.00 34.03 C ATOM 239 C LYS A 18 5.654 5.788 -9.465 1.00 73.31 C ATOM 240 O LYS A 18 6.617 6.360 -9.978 1.00 12.41 O ATOM 241 CB LYS A 18 3.352 6.031 -10.410 1.00 30.01 C ATOM 242 CG LYS A 18 2.567 6.103 -9.111 1.00 32.43 C ATOM 243 CD LYS A 18 1.198 6.727 -9.322 1.00 21.22 C ATOM 244 CE LYS A 18 0.696 7.411 -8.058 1.00 4.12 C ATOM 245 NZ LYS A 18 -0.790 7.394 -7.971 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.219 3.679 -9.679 1.00 24.14 H new ATOM 0 HA LYS A 18 4.989 4.988 -11.333 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.665 7.036 -10.692 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.696 5.668 -11.201 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.452 5.101 -8.698 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.125 6.687 -8.379 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.249 7.453 -10.134 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.489 5.957 -9.626 1.00 21.22 H new ATOM 0 HE2 LYS A 18 1.117 6.913 -7.184 1.00 4.12 H new ATOM 0 HE3 LYS A 18 1.049 8.442 -8.038 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.092 7.869 -7.097 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.191 7.891 -8.792 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.126 6.410 -7.964 1.00 52.51 H new ATOM 259 N HIS A 19 5.480 5.702 -8.150 1.00 24.55 N ATOM 260 CA HIS A 19 6.432 6.288 -7.212 1.00 30.43 C ATOM 261 C HIS A 19 7.850 5.810 -7.509 1.00 24.03 C ATOM 262 O HIS A 19 8.820 6.535 -7.287 1.00 24.22 O ATOM 263 CB HIS A 19 6.049 5.932 -5.776 1.00 23.21 C ATOM 264 CG HIS A 19 4.698 6.435 -5.372 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.518 7.495 -4.508 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.458 6.021 -5.723 1.00 4.12 C ATOM 267 CE1 HIS A 19 3.225 7.708 -4.342 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.560 6.828 -5.069 1.00 51.34 N ATOM 0 H HIS A 19 4.689 5.232 -7.710 1.00 24.55 H new ATOM 0 HA HIS A 19 6.402 7.371 -7.329 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.073 4.848 -5.661 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.797 6.341 -5.097 1.00 23.21 H new ATOM 0 HD1 HIS A 19 5.266 8.030 -4.067 1.00 2.41 H new ATOM 0 HD2 HIS A 19 3.219 5.208 -6.392 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.786 8.472 -3.718 1.00 25.42 H new ATOM 276 N LEU A 20 7.963 4.584 -8.009 1.00 31.24 N ATOM 277 CA LEU A 20 9.264 4.008 -8.334 1.00 22.12 C ATOM 278 C LEU A 20 9.485 3.980 -9.843 1.00 64.53 C ATOM 279 O LEU A 20 8.561 4.216 -10.621 1.00 3.21 O ATOM 280 CB LEU A 20 9.373 2.592 -7.765 1.00 62.02 C ATOM 281 CG LEU A 20 9.014 2.433 -6.288 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.413 1.060 -6.028 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.241 2.654 -5.414 1.00 14.21 C ATOM 0 H LEU A 20 7.171 3.970 -8.198 1.00 31.24 H new ATOM 0 HA LEU A 20 10.034 4.634 -7.884 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.726 1.937 -8.348 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.395 2.242 -7.910 1.00 62.02 H new ATOM 0 HG LEU A 20 8.269 3.187 -6.033 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.164 0.966 -4.971 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.510 0.939 -6.626 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.134 0.290 -6.301 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.967 2.537 -4.366 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.008 1.924 -5.672 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.628 3.660 -5.578 1.00 14.21 H new ATOM 295 N GLY A 21 10.716 3.688 -10.250 1.00 44.12 N ATOM 296 CA GLY A 21 11.037 3.633 -11.665 1.00 63.11 C ATOM 297 C GLY A 21 12.041 2.547 -11.990 1.00 44.30 C ATOM 298 O GLY A 21 13.247 2.795 -12.024 1.00 41.21 O ATOM 0 H GLY A 21 11.497 3.488 -9.625 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.124 3.462 -12.235 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.434 4.597 -11.982 1.00 63.11 H new ATOM 302 N CYS A 22 11.546 1.336 -12.229 1.00 14.24 N ATOM 303 CA CYS A 22 12.409 0.206 -12.550 1.00 43.20 C ATOM 304 C CYS A 22 13.391 0.570 -13.659 1.00 1.04 C ATOM 305 O CYS A 22 12.989 0.877 -14.783 1.00 35.31 O ATOM 306 CB CYS A 22 11.568 -1.000 -12.974 1.00 21.13 C ATOM 307 SG CYS A 22 12.440 -2.594 -12.851 1.00 22.12 S ATOM 0 H CYS A 22 10.551 1.113 -12.206 1.00 14.24 H new ATOM 0 HA CYS A 22 12.977 -0.051 -11.656 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.671 -1.040 -12.355 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.239 -0.856 -14.003 1.00 21.13 H new ATOM 312 N ARG A 23 14.680 0.534 -13.337 1.00 62.52 N ATOM 313 CA ARG A 23 15.720 0.861 -14.305 1.00 60.32 C ATOM 314 C ARG A 23 16.055 -0.349 -15.172 1.00 33.44 C ATOM 315 O ARG A 23 16.024 -1.489 -14.707 1.00 1.02 O ATOM 316 CB ARG A 23 16.978 1.352 -13.588 1.00 32.15 C ATOM 317 CG ARG A 23 16.967 2.842 -13.290 1.00 4.34 C ATOM 318 CD ARG A 23 18.374 3.379 -13.077 1.00 32.31 C ATOM 319 NE ARG A 23 19.038 3.687 -14.340 1.00 33.20 N ATOM 320 CZ ARG A 23 18.842 4.812 -15.019 1.00 51.15 C ATOM 321 NH1 ARG A 23 18.004 5.730 -14.558 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 19.484 5.020 -16.161 1.00 61.52 N ATOM 0 H ARG A 23 15.029 0.281 -12.413 1.00 62.52 H new ATOM 0 HA ARG A 23 15.344 1.656 -14.950 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.090 0.804 -12.653 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.849 1.119 -14.200 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.494 3.375 -14.115 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.366 3.032 -12.401 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.330 4.278 -12.462 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.963 2.645 -12.527 1.00 32.31 H new ATOM 0 HE ARG A 23 19.688 3.001 -14.722 1.00 33.20 H new ATOM 0 HH11 ARG A 23 17.508 5.573 -13.680 1.00 55.32 H new ATOM 0 HH12 ARG A 23 17.855 6.593 -15.081 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.129 4.316 -16.519 1.00 61.52 H new ATOM 0 HH22 ARG A 23 19.332 5.884 -16.681 1.00 61.52 H new ATOM 336 N THR A 24 16.376 -0.095 -16.436 1.00 72.10 N ATOM 337 CA THR A 24 16.715 -1.162 -17.369 1.00 2.31 C ATOM 338 C THR A 24 18.176 -1.572 -17.228 1.00 22.43 C ATOM 339 O THR A 24 18.553 -2.691 -17.575 1.00 74.32 O ATOM 340 CB THR A 24 16.452 -0.739 -18.827 1.00 23.21 C ATOM 341 OG1 THR A 24 17.399 0.257 -19.227 1.00 73.23 O ATOM 342 CG2 THR A 24 15.040 -0.197 -18.986 1.00 15.22 C ATOM 0 H THR A 24 16.408 0.842 -16.838 1.00 72.10 H new ATOM 0 HA THR A 24 16.076 -2.010 -17.123 1.00 2.31 H new ATOM 0 HB THR A 24 16.561 -1.618 -19.462 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.226 0.519 -20.155 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.877 0.095 -20.023 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.321 -0.968 -18.709 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.908 0.671 -18.340 1.00 15.22 H new ATOM 350 N ASP A 25 18.994 -0.661 -16.714 1.00 33.45 N ATOM 351 CA ASP A 25 20.415 -0.929 -16.523 1.00 42.45 C ATOM 352 C ASP A 25 20.692 -1.408 -15.102 1.00 55.24 C ATOM 353 O ASP A 25 21.523 -2.291 -14.884 1.00 14.42 O ATOM 354 CB ASP A 25 21.237 0.327 -16.822 1.00 32.54 C ATOM 355 CG ASP A 25 22.660 0.003 -17.231 1.00 51.25 C ATOM 356 OD1 ASP A 25 23.037 0.331 -18.375 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.397 -0.579 -16.408 1.00 51.32 O1- ATOM 0 H ASP A 25 18.698 0.270 -16.422 1.00 33.45 H new ATOM 0 HA ASP A 25 20.707 -1.718 -17.216 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.753 0.893 -17.618 1.00 32.54 H new ATOM 0 HB3 ASP A 25 21.252 0.966 -15.939 1.00 32.54 H new ATOM 362 N LEU A 26 19.992 -0.821 -14.138 1.00 23.44 N ATOM 363 CA LEU A 26 20.163 -1.187 -12.736 1.00 4.31 C ATOM 364 C LEU A 26 19.235 -2.336 -12.357 1.00 43.31 C ATOM 365 O LEU A 26 19.587 -3.190 -11.542 1.00 43.41 O ATOM 366 CB LEU A 26 19.894 0.020 -11.837 1.00 25.33 C ATOM 367 CG LEU A 26 21.033 1.033 -11.715 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.288 0.365 -11.175 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.312 1.687 -13.061 1.00 12.42 C ATOM 0 H LEU A 26 19.300 -0.089 -14.301 1.00 23.44 H new ATOM 0 HA LEU A 26 21.193 -1.515 -12.594 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.012 0.539 -12.213 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.649 -0.343 -10.839 1.00 25.33 H new ATOM 0 HG LEU A 26 20.729 1.809 -11.012 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.087 1.102 -11.095 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.082 -0.054 -10.190 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.596 -0.432 -11.852 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.125 2.405 -12.955 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.594 0.923 -13.785 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.416 2.202 -13.408 1.00 12.42 H new ATOM 381 N TYR A 27 18.048 -2.352 -12.953 1.00 73.34 N ATOM 382 CA TYR A 27 17.068 -3.396 -12.678 1.00 72.31 C ATOM 383 C TYR A 27 16.631 -3.361 -11.216 1.00 54.13 C ATOM 384 O TYR A 27 16.731 -4.359 -10.502 1.00 15.25 O ATOM 385 CB TYR A 27 17.648 -4.770 -13.015 1.00 1.11 C ATOM 386 CG TYR A 27 17.270 -5.265 -14.393 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.181 -4.388 -15.467 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.003 -6.609 -14.622 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.836 -4.836 -16.728 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.659 -7.066 -15.879 1.00 42.54 C ATOM 391 CZ TYR A 27 16.576 -6.175 -16.929 1.00 63.21 C ATOM 392 OH TYR A 27 16.234 -6.625 -18.183 1.00 60.14 O ATOM 0 H TYR A 27 17.741 -1.654 -13.630 1.00 73.34 H new ATOM 0 HA TYR A 27 16.195 -3.214 -13.304 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.734 -4.725 -12.940 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.307 -5.491 -12.273 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.385 -3.339 -15.314 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.066 -7.309 -13.802 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.770 -4.141 -17.552 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.456 -8.115 -16.039 1.00 42.54 H new ATOM 0 HH TYR A 27 16.085 -7.593 -18.154 1.00 60.14 H new ATOM 402 N TYR A 28 16.146 -2.204 -10.778 1.00 44.13 N ATOM 403 CA TYR A 28 15.696 -2.036 -9.402 1.00 64.20 C ATOM 404 C TYR A 28 14.734 -0.858 -9.284 1.00 63.44 C ATOM 405 O TYR A 28 14.866 0.140 -9.993 1.00 14.52 O ATOM 406 CB TYR A 28 16.892 -1.828 -8.473 1.00 20.12 C ATOM 407 CG TYR A 28 17.300 -0.379 -8.326 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.667 0.375 -9.433 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.318 0.235 -7.080 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.041 1.698 -9.304 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.689 1.559 -6.941 1.00 35.23 C ATOM 412 CZ TYR A 28 18.050 2.286 -8.056 1.00 55.23 C ATOM 413 OH TYR A 28 18.421 3.605 -7.922 1.00 44.20 O ATOM 0 H TYR A 28 16.055 -1.369 -11.356 1.00 44.13 H new ATOM 0 HA TYR A 28 15.169 -2.943 -9.106 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.651 -2.231 -7.489 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.740 -2.399 -8.852 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.660 -0.081 -10.412 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.037 -0.332 -6.205 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.325 2.269 -10.175 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.696 2.022 -5.965 1.00 35.23 H new ATOM 0 HH TYR A 28 18.372 3.864 -6.978 1.00 44.20 H new ATOM 423 N CYS A 29 13.766 -0.980 -8.382 1.00 4.53 N ATOM 424 CA CYS A 29 12.781 0.074 -8.168 1.00 34.50 C ATOM 425 C CYS A 29 13.427 1.301 -7.530 1.00 63.11 C ATOM 426 O CYS A 29 13.913 1.243 -6.402 1.00 31.01 O ATOM 427 CB CYS A 29 11.643 -0.437 -7.281 1.00 62.03 C ATOM 428 SG CYS A 29 10.767 -1.884 -7.955 1.00 2.52 S ATOM 0 H CYS A 29 13.642 -1.799 -7.787 1.00 4.53 H new ATOM 0 HA CYS A 29 12.376 0.362 -9.138 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.047 -0.694 -6.302 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.926 0.370 -7.128 1.00 62.03 H new ATOM 433 N ALA A 30 13.428 2.409 -8.262 1.00 72.35 N ATOM 434 CA ALA A 30 14.011 3.650 -7.770 1.00 12.11 C ATOM 435 C ALA A 30 12.936 4.582 -7.221 1.00 32.10 C ATOM 436 O ALA A 30 12.228 5.243 -7.981 1.00 51.21 O ATOM 437 CB ALA A 30 14.797 4.340 -8.874 1.00 11.34 C ATOM 0 H ALA A 30 13.031 2.473 -9.199 1.00 72.35 H new ATOM 0 HA ALA A 30 14.692 3.403 -6.955 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.226 5.266 -8.491 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.597 3.683 -9.216 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.132 4.566 -9.707 1.00 11.34 H new ATOM 443 N TRP A 31 12.818 4.629 -5.900 1.00 42.21 N ATOM 444 CA TRP A 31 11.827 5.481 -5.250 1.00 13.52 C ATOM 445 C TRP A 31 12.138 6.955 -5.485 1.00 54.02 C ATOM 446 O TRP A 31 13.110 7.487 -4.949 1.00 54.21 O ATOM 447 CB TRP A 31 11.780 5.189 -3.750 1.00 3.31 C ATOM 448 CG TRP A 31 10.732 5.979 -3.024 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.773 7.310 -2.719 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.490 5.486 -2.512 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.631 7.673 -2.047 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.827 6.573 -1.908 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.871 4.233 -2.505 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.579 6.442 -1.306 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.633 4.104 -1.906 1.00 75.01 C ATOM 456 CH2 TRP A 31 6.997 5.203 -1.314 1.00 42.20 C ATOM 0 H TRP A 31 13.396 4.088 -5.257 1.00 42.21 H new ATOM 0 HA TRP A 31 10.853 5.261 -5.686 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.593 4.126 -3.600 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.755 5.406 -3.314 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.584 7.978 -2.969 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.417 8.610 -1.707 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.352 3.380 -2.960 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.087 7.288 -0.849 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.147 3.140 -1.894 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.029 5.070 -0.855 1.00 42.20 H new ATOM 467 N ASP A 32 11.308 7.609 -6.290 1.00 74.03 N ATOM 468 CA ASP A 32 11.493 9.023 -6.595 1.00 75.23 C ATOM 469 C ASP A 32 10.150 9.727 -6.751 1.00 71.44 C ATOM 470 O ASP A 32 9.872 10.713 -6.070 1.00 22.11 O ATOM 471 CB ASP A 32 12.321 9.186 -7.871 1.00 3.31 C ATOM 472 CG ASP A 32 12.827 10.604 -8.054 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.010 11.544 -7.963 1.00 41.34 O ATOM 474 OD2 ASP A 32 14.042 10.773 -8.288 1.00 24.24 O1- ATOM 0 H ASP A 32 10.500 7.182 -6.743 1.00 74.03 H new ATOM 0 HA ASP A 32 12.027 9.482 -5.763 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.169 8.502 -7.841 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.715 8.905 -8.733 1.00 3.31 H new ATOM 479 N GLY A 33 9.319 9.213 -7.652 1.00 33.45 N ATOM 480 CA GLY A 33 8.015 9.805 -7.883 1.00 61.24 C ATOM 481 C GLY A 33 8.003 10.736 -9.079 1.00 25.24 C ATOM 482 O GLY A 33 6.953 10.988 -9.671 1.00 71.11 O ATOM 0 H GLY A 33 9.526 8.396 -8.227 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.282 9.013 -8.036 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.707 10.356 -6.994 1.00 61.24 H new ATOM 486 N THR A 34 9.175 11.252 -9.438 1.00 63.52 N ATOM 487 CA THR A 34 9.296 12.162 -10.569 1.00 13.13 C ATOM 488 C THR A 34 10.462 11.769 -11.469 1.00 62.52 C ATOM 489 O THR A 34 11.554 11.463 -10.989 1.00 61.05 O ATOM 490 CB THR A 34 9.490 13.617 -10.101 1.00 40.20 C ATOM 491 OG1 THR A 34 10.572 13.690 -9.164 1.00 44.04 O ATOM 492 CG2 THR A 34 8.220 14.153 -9.459 1.00 75.33 C ATOM 0 H THR A 34 10.054 11.054 -8.961 1.00 63.52 H new ATOM 0 HA THR A 34 8.366 12.091 -11.133 1.00 13.13 H new ATOM 0 HB THR A 34 9.723 14.228 -10.973 1.00 40.20 H new ATOM 0 HG1 THR A 34 10.967 12.800 -9.050 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.381 15.182 -9.137 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.406 14.123 -10.183 1.00 75.33 H new ATOM 0 HG23 THR A 34 7.961 13.539 -8.596 1.00 75.33 H new ATOM 500 N PHE A 35 10.224 11.780 -12.776 1.00 24.34 N ATOM 501 CA PHE A 35 11.256 11.424 -13.744 1.00 43.45 C ATOM 502 C PHE A 35 11.234 12.375 -14.937 1.00 21.20 C ATOM 503 O PHE A 35 10.309 13.174 -15.089 1.00 3.31 O ATOM 504 CB PHE A 35 11.061 9.984 -14.222 1.00 21.53 C ATOM 505 CG PHE A 35 11.241 8.963 -13.135 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.353 8.999 -12.309 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.299 7.965 -12.940 1.00 4.44 C ATOM 508 CE1 PHE A 35 12.522 8.060 -11.309 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.462 7.024 -11.941 1.00 53.12 C ATOM 510 CZ PHE A 35 11.574 7.072 -11.124 1.00 30.32 C ATOM 0 H PHE A 35 9.326 12.031 -13.190 1.00 24.34 H new ATOM 0 HA PHE A 35 12.225 11.509 -13.252 1.00 43.45 H new ATOM 0 HB2 PHE A 35 10.061 9.882 -14.644 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.768 9.777 -15.025 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.096 9.770 -12.448 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.427 7.922 -13.576 1.00 4.44 H new ATOM 0 HE1 PHE A 35 13.394 8.098 -10.673 1.00 11.21 H new ATOM 0 HE2 PHE A 35 9.720 6.252 -11.800 1.00 53.12 H new ATOM 0 HZ PHE A 35 11.703 6.339 -10.342 1.00 30.32 H new