USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=9 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+ -166:sc= -0.0963 (180deg=-0.43) 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 :FLIP no HD1:sc= 0.00224 F(o=-0.57,f=0.0022) 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 37:sc= 0.373 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.909 -2.031 -4.681 1.00 72.21 N ATOM 28 CA CYS A 3 5.156 -2.112 -5.434 1.00 23.32 C ATOM 29 C CYS A 3 6.311 -2.535 -4.531 1.00 52.45 C ATOM 30 O CYS A 3 6.204 -2.487 -3.305 1.00 31.55 O ATOM 31 CB CYS A 3 5.471 -0.762 -6.084 1.00 3.33 C ATOM 32 SG CYS A 3 5.192 0.671 -4.993 1.00 44.42 S ATOM 0 HA CYS A 3 5.033 -2.864 -6.213 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.512 -0.761 -6.409 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.858 -0.649 -6.978 1.00 3.33 H new ATOM 37 N ARG A 4 7.413 -2.951 -5.146 1.00 40.53 N ATOM 38 CA ARG A 4 8.587 -3.384 -4.399 1.00 34.14 C ATOM 39 C ARG A 4 9.398 -2.184 -3.915 1.00 32.42 C ATOM 40 O ARG A 4 9.607 -1.225 -4.658 1.00 71.00 O ATOM 41 CB ARG A 4 9.464 -4.290 -5.265 1.00 55.34 C ATOM 42 CG ARG A 4 8.678 -5.318 -6.061 1.00 2.03 C ATOM 43 CD ARG A 4 9.575 -6.087 -7.019 1.00 4.40 C ATOM 44 NE ARG A 4 10.221 -7.224 -6.369 1.00 40.22 N ATOM 45 CZ ARG A 4 10.709 -8.269 -7.031 1.00 0.30 C ATOM 46 NH1 ARG A 4 10.625 -8.318 -8.353 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 11.283 -9.265 -6.369 1.00 72.40 N ATOM 0 H ARG A 4 7.517 -2.997 -6.160 1.00 40.53 H new ATOM 0 HA ARG A 4 8.246 -3.945 -3.529 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.040 -3.673 -5.954 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.180 -4.807 -4.626 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.192 -6.015 -5.378 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.888 -4.819 -6.622 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.984 -6.440 -7.864 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.336 -5.418 -7.419 1.00 4.40 H new ATOM 0 HE ARG A 4 10.302 -7.216 -5.352 1.00 40.22 H new ATOM 0 HH11 ARG A 4 10.185 -7.553 -8.865 1.00 63.31 H new ATOM 0 HH12 ARG A 4 11.000 -9.121 -8.858 1.00 63.31 H new ATOM 0 HH21 ARG A 4 11.350 -9.229 -5.352 1.00 72.40 H new ATOM 0 HH22 ARG A 4 11.657 -10.066 -6.877 1.00 72.40 H new ATOM 61 N TYR A 5 9.849 -2.247 -2.668 1.00 12.35 N ATOM 62 CA TYR A 5 10.635 -1.164 -2.085 1.00 0.42 C ATOM 63 C TYR A 5 11.984 -1.032 -2.785 1.00 21.55 C ATOM 64 O TYR A 5 12.363 -1.878 -3.595 1.00 40.25 O ATOM 65 CB TYR A 5 10.844 -1.408 -0.590 1.00 44.45 C ATOM 66 CG TYR A 5 9.900 -0.621 0.290 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.979 -1.266 1.107 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.929 0.768 0.306 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.114 -0.550 1.911 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.069 1.492 1.109 1.00 50.21 C ATOM 71 CZ TYR A 5 8.162 0.829 1.909 1.00 45.44 C ATOM 72 OH TYR A 5 7.303 1.544 2.711 1.00 23.13 O ATOM 0 H TYR A 5 9.685 -3.035 -2.041 1.00 12.35 H new ATOM 0 HA TYR A 5 10.084 -0.233 -2.221 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.719 -2.471 -0.383 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.870 -1.151 -0.329 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.939 -2.345 1.113 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.636 1.291 -0.320 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.403 -1.067 2.538 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.107 2.571 1.110 1.00 50.21 H new ATOM 0 HH TYR A 5 7.467 2.503 2.593 1.00 23.13 H new ATOM 82 N LEU A 6 12.706 0.037 -2.465 1.00 32.24 N ATOM 83 CA LEU A 6 14.013 0.283 -3.061 1.00 72.41 C ATOM 84 C LEU A 6 14.832 -1.003 -3.128 1.00 64.43 C ATOM 85 O LEU A 6 14.925 -1.743 -2.148 1.00 61.20 O ATOM 86 CB LEU A 6 14.772 1.342 -2.259 1.00 2.51 C ATOM 87 CG LEU A 6 15.866 2.100 -3.011 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.289 3.329 -3.696 1.00 54.24 C ATOM 89 CD2 LEU A 6 16.990 2.492 -2.065 1.00 52.12 C ATOM 0 H LEU A 6 12.407 0.747 -1.796 1.00 32.24 H new ATOM 0 HA LEU A 6 13.858 0.648 -4.076 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.051 2.067 -1.880 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.223 0.858 -1.393 1.00 2.51 H new ATOM 0 HG LEU A 6 16.277 1.442 -3.777 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.082 3.856 -4.226 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.520 3.023 -4.405 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.851 3.990 -2.948 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.760 3.031 -2.618 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.595 3.132 -1.276 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.422 1.595 -1.622 1.00 52.12 H new ATOM 101 N PHE A 7 15.426 -1.262 -4.288 1.00 41.05 N ATOM 102 CA PHE A 7 16.237 -2.458 -4.482 1.00 52.12 C ATOM 103 C PHE A 7 15.410 -3.719 -4.255 1.00 40.21 C ATOM 104 O PHE A 7 15.802 -4.603 -3.495 1.00 5.32 O ATOM 105 CB PHE A 7 17.438 -2.444 -3.535 1.00 60.43 C ATOM 106 CG PHE A 7 18.569 -1.580 -4.013 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.679 -0.264 -3.595 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.525 -2.084 -4.880 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.719 0.533 -4.034 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.567 -1.293 -5.323 1.00 13.15 C ATOM 111 CZ PHE A 7 20.665 0.017 -4.898 1.00 61.30 C ATOM 0 H PHE A 7 15.361 -0.659 -5.108 1.00 41.05 H new ATOM 0 HA PHE A 7 16.595 -2.461 -5.512 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.114 -2.094 -2.555 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.800 -3.464 -3.406 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.943 0.144 -2.918 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.455 -3.109 -5.214 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.792 1.558 -3.702 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.304 -1.698 -6.001 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.480 0.637 -5.241 1.00 61.30 H new ATOM 121 N GLY A 8 14.261 -3.795 -4.921 1.00 5.35 N ATOM 122 CA GLY A 8 13.396 -4.950 -4.778 1.00 71.54 C ATOM 123 C GLY A 8 13.701 -6.032 -5.796 1.00 51.24 C ATOM 124 O GLY A 8 13.055 -7.080 -5.812 1.00 35.43 O ATOM 0 H GLY A 8 13.915 -3.077 -5.557 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.505 -5.359 -3.774 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.357 -4.638 -4.884 1.00 71.54 H new ATOM 128 N GLY A 9 14.687 -5.779 -6.650 1.00 52.05 N ATOM 129 CA GLY A 9 15.058 -6.747 -7.664 1.00 44.25 C ATOM 130 C GLY A 9 14.020 -6.863 -8.762 1.00 50.22 C ATOM 131 O GLY A 9 13.585 -7.964 -9.102 1.00 4.32 O ATOM 0 H GLY A 9 15.236 -4.919 -6.657 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.015 -6.462 -8.101 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.199 -7.722 -7.197 1.00 44.25 H new ATOM 135 N CYS A 10 13.618 -5.724 -9.318 1.00 42.55 N ATOM 136 CA CYS A 10 12.622 -5.702 -10.382 1.00 13.14 C ATOM 137 C CYS A 10 13.275 -5.923 -11.744 1.00 3.32 C ATOM 138 O CYS A 10 14.494 -6.067 -11.844 1.00 4.52 O ATOM 139 CB CYS A 10 11.870 -4.370 -10.376 1.00 72.22 C ATOM 140 SG CYS A 10 12.858 -2.954 -10.955 1.00 32.34 S ATOM 0 H CYS A 10 13.967 -4.804 -9.049 1.00 42.55 H new ATOM 0 HA CYS A 10 11.916 -6.512 -10.202 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.984 -4.462 -11.005 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.522 -4.166 -9.363 1.00 72.22 H new ATOM 145 N LYS A 11 12.457 -5.947 -12.789 1.00 62.05 N ATOM 146 CA LYS A 11 12.953 -6.148 -14.145 1.00 32.33 C ATOM 147 C LYS A 11 12.389 -5.093 -15.093 1.00 12.44 C ATOM 148 O LYS A 11 13.082 -4.619 -15.994 1.00 12.21 O ATOM 149 CB LYS A 11 12.583 -7.547 -14.644 1.00 32.25 C ATOM 150 CG LYS A 11 13.442 -8.650 -14.051 1.00 34.31 C ATOM 151 CD LYS A 11 13.506 -9.860 -14.969 1.00 51.32 C ATOM 152 CE LYS A 11 12.132 -10.479 -15.172 1.00 2.34 C ATOM 153 NZ LYS A 11 11.466 -10.787 -13.877 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.446 -5.830 -12.723 1.00 62.05 H new ATOM 0 HA LYS A 11 14.039 -6.051 -14.126 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.538 -7.744 -14.406 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.673 -7.572 -15.730 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.449 -8.273 -13.874 1.00 34.31 H new ATOM 0 HG3 LYS A 11 13.038 -8.947 -13.083 1.00 34.31 H new ATOM 0 HD2 LYS A 11 13.919 -9.565 -15.933 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.182 -10.603 -14.546 1.00 51.32 H new ATOM 0 HE2 LYS A 11 11.508 -9.796 -15.748 1.00 2.34 H new ATOM 0 HE3 LYS A 11 12.228 -11.393 -15.757 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 10.653 -11.413 -14.045 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 12.142 -11.259 -13.243 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 11.137 -9.904 -13.437 1.00 12.24 H new ATOM 167 N THR A 12 11.128 -4.730 -14.884 1.00 33.34 N ATOM 168 CA THR A 12 10.472 -3.731 -15.718 1.00 74.44 C ATOM 169 C THR A 12 9.734 -2.703 -14.868 1.00 61.32 C ATOM 170 O THR A 12 9.472 -2.931 -13.687 1.00 33.41 O ATOM 171 CB THR A 12 9.475 -4.383 -16.695 1.00 12.12 C ATOM 172 OG1 THR A 12 8.474 -5.103 -15.967 1.00 74.21 O ATOM 173 CG2 THR A 12 10.192 -5.327 -17.650 1.00 74.35 C ATOM 0 H THR A 12 10.540 -5.113 -14.144 1.00 33.34 H new ATOM 0 HA THR A 12 11.255 -3.231 -16.288 1.00 74.44 H new ATOM 0 HB THR A 12 9.002 -3.592 -17.277 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.844 -5.513 -16.596 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.468 -5.776 -18.330 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.933 -4.770 -18.224 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.689 -6.112 -17.080 1.00 74.35 H new ATOM 181 N THR A 13 9.400 -1.569 -15.477 1.00 12.45 N ATOM 182 CA THR A 13 8.693 -0.505 -14.776 1.00 60.12 C ATOM 183 C THR A 13 7.369 -1.005 -14.210 1.00 14.34 C ATOM 184 O THR A 13 6.927 -0.560 -13.151 1.00 4.41 O ATOM 185 CB THR A 13 8.422 0.695 -15.703 1.00 4.15 C ATOM 186 OG1 THR A 13 9.603 1.019 -16.443 1.00 13.34 O ATOM 187 CG2 THR A 13 7.970 1.907 -14.902 1.00 74.33 C ATOM 0 H THR A 13 9.608 -1.364 -16.454 1.00 12.45 H new ATOM 0 HA THR A 13 9.337 -0.184 -13.957 1.00 60.12 H new ATOM 0 HB THR A 13 7.626 0.419 -16.394 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.422 1.782 -17.031 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.785 2.742 -15.578 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.053 1.666 -14.363 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.748 2.183 -14.190 1.00 74.33 H new ATOM 195 N ALA A 14 6.738 -1.933 -14.923 1.00 74.14 N ATOM 196 CA ALA A 14 5.466 -2.497 -14.490 1.00 31.12 C ATOM 197 C ALA A 14 5.612 -3.224 -13.158 1.00 2.23 C ATOM 198 O ALA A 14 4.649 -3.354 -12.402 1.00 20.44 O ATOM 199 CB ALA A 14 4.917 -3.438 -15.551 1.00 54.25 C ATOM 0 H ALA A 14 7.088 -2.310 -15.804 1.00 74.14 H new ATOM 0 HA ALA A 14 4.762 -1.676 -14.350 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.967 -3.852 -15.214 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.765 -2.889 -16.480 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.626 -4.249 -15.720 1.00 54.25 H new ATOM 205 N ASP A 15 6.821 -3.697 -12.877 1.00 51.31 N ATOM 206 CA ASP A 15 7.094 -4.411 -11.636 1.00 42.14 C ATOM 207 C ASP A 15 6.962 -3.482 -10.434 1.00 72.54 C ATOM 208 O ASP A 15 6.634 -3.919 -9.330 1.00 75.32 O ATOM 209 CB ASP A 15 8.494 -5.025 -11.672 1.00 54.21 C ATOM 210 CG ASP A 15 8.648 -6.054 -12.774 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.741 -6.648 -12.884 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.675 -6.265 -13.527 1.00 3.21 O1- ATOM 0 H ASP A 15 7.628 -3.599 -13.493 1.00 51.31 H new ATOM 0 HA ASP A 15 6.359 -5.210 -11.537 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.231 -4.234 -11.812 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.707 -5.492 -10.711 1.00 54.21 H new ATOM 217 N CYS A 16 7.221 -2.197 -10.654 1.00 35.42 N ATOM 218 CA CYS A 16 7.135 -1.206 -9.590 1.00 2.32 C ATOM 219 C CYS A 16 5.981 -0.238 -9.840 1.00 74.44 C ATOM 220 O CYS A 16 5.346 -0.272 -10.894 1.00 24.54 O ATOM 221 CB CYS A 16 8.448 -0.430 -9.478 1.00 62.30 C ATOM 222 SG CYS A 16 9.939 -1.456 -9.693 1.00 35.11 S ATOM 0 H CYS A 16 7.492 -1.818 -11.561 1.00 35.42 H new ATOM 0 HA CYS A 16 6.950 -1.732 -8.653 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.454 0.362 -10.226 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.490 0.053 -8.502 1.00 62.30 H new ATOM 227 N CYS A 17 5.714 0.622 -8.863 1.00 13.54 N ATOM 228 CA CYS A 17 4.638 1.598 -8.976 1.00 70.01 C ATOM 229 C CYS A 17 5.161 2.926 -9.517 1.00 72.34 C ATOM 230 O CYS A 17 6.368 3.111 -9.676 1.00 23.21 O ATOM 231 CB CYS A 17 3.974 1.816 -7.615 1.00 42.31 C ATOM 232 SG CYS A 17 5.126 2.319 -6.297 1.00 12.11 S ATOM 0 H CYS A 17 6.229 0.662 -7.983 1.00 13.54 H new ATOM 0 HA CYS A 17 3.899 1.207 -9.675 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.201 2.578 -7.718 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.475 0.895 -7.315 1.00 42.31 H new ATOM 237 N LYS A 18 4.246 3.847 -9.797 1.00 24.14 N ATOM 238 CA LYS A 18 4.613 5.158 -10.318 1.00 34.03 C ATOM 239 C LYS A 18 5.679 5.811 -9.445 1.00 73.31 C ATOM 240 O LYS A 18 6.644 6.385 -9.951 1.00 12.41 O ATOM 241 CB LYS A 18 3.380 6.060 -10.399 1.00 30.01 C ATOM 242 CG LYS A 18 2.598 6.139 -9.099 1.00 32.43 C ATOM 243 CD LYS A 18 1.220 6.743 -9.313 1.00 21.22 C ATOM 244 CE LYS A 18 0.413 6.761 -8.024 1.00 4.12 C ATOM 245 NZ LYS A 18 -1.019 7.087 -8.271 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.243 3.709 -9.672 1.00 24.14 H new ATOM 0 HA LYS A 18 5.022 5.023 -11.319 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.693 7.064 -10.687 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.723 5.693 -11.187 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.497 5.141 -8.673 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.151 6.739 -8.376 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.322 7.759 -9.694 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.685 6.171 -10.071 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.485 5.789 -7.537 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.839 7.494 -7.339 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.535 7.089 -7.368 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.090 8.026 -8.713 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.433 6.374 -8.905 1.00 52.51 H new ATOM 259 N HIS A 19 5.499 5.720 -8.131 1.00 24.55 N ATOM 260 CA HIS A 19 6.447 6.301 -7.187 1.00 30.43 C ATOM 261 C HIS A 19 7.866 5.823 -7.479 1.00 24.03 C ATOM 262 O HIS A 19 8.835 6.548 -7.251 1.00 24.22 O ATOM 263 CB HIS A 19 6.059 5.938 -5.754 1.00 23.21 C ATOM 264 CG HIS A 19 4.707 6.443 -5.353 1.00 60.12 C ATOM 265 ND1 HIS A 19 3.467 6.037 -5.713 1.00 2.41 N flip ATOM 266 CD2 HIS A 19 4.526 7.495 -4.478 1.00 4.12 C flip ATOM 267 CE1 HIS A 19 2.568 6.841 -5.056 1.00 25.42 C flip ATOM 268 NE2 HIS A 19 3.232 7.712 -4.317 1.00 51.34 N flip ATOM 0 H HIS A 19 4.705 5.250 -7.696 1.00 24.55 H new ATOM 0 HA HIS A 19 6.417 7.385 -7.300 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.080 4.854 -5.644 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.806 6.342 -5.071 1.00 23.21 H new ATOM 0 HD2 HIS A 19 5.317 8.053 -4.000 1.00 4.12 H new ATOM 0 HE1 HIS A 19 1.493 6.772 -5.131 1.00 25.42 H new ATOM 0 HE2 HIS A 19 2.817 8.430 -3.723 1.00 51.34 H new ATOM 276 N LEU A 20 7.981 4.599 -7.984 1.00 31.24 N ATOM 277 CA LEU A 20 9.282 4.024 -8.307 1.00 22.12 C ATOM 278 C LEU A 20 9.509 4.002 -9.815 1.00 64.53 C ATOM 279 O LEU A 20 8.588 4.240 -10.595 1.00 3.21 O ATOM 280 CB LEU A 20 9.388 2.605 -7.743 1.00 62.02 C ATOM 281 CG LEU A 20 9.021 2.440 -6.268 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.416 1.067 -6.019 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.242 2.656 -5.386 1.00 14.21 C ATOM 0 H LEU A 20 7.189 3.986 -8.178 1.00 31.24 H new ATOM 0 HA LEU A 20 10.051 4.648 -7.852 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.744 1.952 -8.332 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.411 2.255 -7.884 1.00 62.02 H new ATOM 0 HG LEU A 20 8.277 3.194 -6.012 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.161 0.968 -4.964 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.516 0.951 -6.622 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.137 0.297 -6.292 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.961 2.535 -4.340 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.010 1.926 -5.643 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.631 3.662 -5.543 1.00 14.21 H new ATOM 295 N GLY A 21 10.742 3.713 -10.219 1.00 44.12 N ATOM 296 CA GLY A 21 11.068 3.663 -11.633 1.00 63.11 C ATOM 297 C GLY A 21 12.066 2.571 -11.959 1.00 44.30 C ATOM 298 O GLY A 21 13.274 2.810 -11.983 1.00 41.21 O ATOM 0 H GLY A 21 11.522 3.512 -9.592 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.156 3.501 -12.207 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.473 4.626 -11.944 1.00 63.11 H new ATOM 302 N CYS A 22 11.563 1.367 -12.210 1.00 14.24 N ATOM 303 CA CYS A 22 12.419 0.232 -12.535 1.00 43.20 C ATOM 304 C CYS A 22 13.408 0.595 -13.639 1.00 1.04 C ATOM 305 O CYS A 22 13.013 0.909 -14.761 1.00 35.31 O ATOM 306 CB CYS A 22 11.571 -0.966 -12.968 1.00 21.13 C ATOM 307 SG CYS A 22 12.434 -2.566 -12.857 1.00 22.12 S ATOM 0 H CYS A 22 10.566 1.152 -12.195 1.00 14.24 H new ATOM 0 HA CYS A 22 12.982 -0.034 -11.640 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.674 -1.005 -12.350 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.243 -0.813 -13.996 1.00 21.13 H new ATOM 312 N ARG A 23 14.695 0.549 -13.310 1.00 62.52 N ATOM 313 CA ARG A 23 15.740 0.875 -14.273 1.00 60.32 C ATOM 314 C ARG A 23 16.071 -0.334 -15.146 1.00 33.44 C ATOM 315 O ARG A 23 16.038 -1.475 -14.683 1.00 1.02 O ATOM 316 CB ARG A 23 17.000 1.353 -13.549 1.00 32.15 C ATOM 317 CG ARG A 23 16.997 2.843 -13.243 1.00 4.34 C ATOM 318 CD ARG A 23 18.407 3.371 -13.032 1.00 32.31 C ATOM 319 NE ARG A 23 19.070 3.680 -14.296 1.00 33.20 N ATOM 320 CZ ARG A 23 18.876 4.808 -14.971 1.00 51.15 C ATOM 321 NH1 ARG A 23 18.043 5.728 -14.505 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 19.516 5.016 -16.114 1.00 61.52 N ATOM 0 H ARG A 23 15.039 0.290 -12.385 1.00 62.52 H new ATOM 0 HA ARG A 23 15.371 1.676 -14.914 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.105 0.799 -12.616 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.872 1.118 -14.160 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.524 3.383 -14.063 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.400 3.031 -12.351 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.370 4.268 -12.413 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.993 2.632 -12.486 1.00 32.31 H new ATOM 0 HE ARG A 23 19.717 2.992 -14.682 1.00 33.20 H new ATOM 0 HH11 ARG A 23 17.549 5.571 -13.626 1.00 55.32 H new ATOM 0 HH12 ARG A 23 17.896 6.593 -15.025 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.157 4.310 -16.475 1.00 61.52 H new ATOM 0 HH22 ARG A 23 19.367 5.882 -16.632 1.00 61.52 H new ATOM 336 N THR A 24 16.390 -0.074 -16.410 1.00 72.10 N ATOM 337 CA THR A 24 16.724 -1.140 -17.347 1.00 2.31 C ATOM 338 C THR A 24 18.185 -1.554 -17.208 1.00 22.43 C ATOM 339 O THR A 24 18.559 -2.673 -17.565 1.00 74.32 O ATOM 340 CB THR A 24 16.460 -0.711 -18.802 1.00 23.21 C ATOM 341 OG1 THR A 24 17.305 0.391 -19.150 1.00 73.23 O ATOM 342 CG2 THR A 24 15.003 -0.320 -18.995 1.00 15.22 C ATOM 0 H THR A 24 16.424 0.864 -16.808 1.00 72.10 H new ATOM 0 HA THR A 24 16.084 -1.988 -17.104 1.00 2.31 H new ATOM 0 HB THR A 24 16.682 -1.557 -19.452 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.132 0.656 -20.077 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.841 -0.021 -20.030 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.364 -1.171 -18.759 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.759 0.512 -18.334 1.00 15.22 H new ATOM 350 N ASP A 25 19.006 -0.648 -16.690 1.00 33.45 N ATOM 351 CA ASP A 25 20.426 -0.920 -16.503 1.00 42.45 C ATOM 352 C ASP A 25 20.704 -1.409 -15.085 1.00 55.24 C ATOM 353 O ASP A 25 21.539 -2.289 -14.872 1.00 14.42 O ATOM 354 CB ASP A 25 21.251 0.334 -16.794 1.00 32.54 C ATOM 355 CG ASP A 25 22.673 0.010 -17.209 1.00 51.25 C ATOM 356 OD1 ASP A 25 22.976 -1.186 -17.400 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.481 0.952 -17.344 1.00 51.32 O1- ATOM 0 H ASP A 25 18.712 0.282 -16.392 1.00 33.45 H new ATOM 0 HA ASP A 25 20.715 -1.705 -17.202 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.767 0.908 -17.584 1.00 32.54 H new ATOM 0 HB3 ASP A 25 21.270 0.967 -15.907 1.00 32.54 H new ATOM 362 N LEU A 26 20.000 -0.831 -14.118 1.00 23.44 N ATOM 363 CA LEU A 26 20.171 -1.207 -12.719 1.00 4.31 C ATOM 364 C LEU A 26 19.236 -2.352 -12.344 1.00 43.31 C ATOM 365 O LEU A 26 19.584 -3.212 -11.534 1.00 43.41 O ATOM 366 CB LEU A 26 19.912 -0.004 -11.812 1.00 25.33 C ATOM 367 CG LEU A 26 21.057 1.002 -11.687 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.308 0.323 -11.155 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.336 1.663 -13.030 1.00 12.42 C ATOM 0 H LEU A 26 19.306 -0.101 -14.277 1.00 23.44 H new ATOM 0 HA LEU A 26 21.199 -1.543 -12.582 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.032 0.522 -12.182 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.668 -0.372 -10.815 1.00 25.33 H new ATOM 0 HG LEU A 26 20.760 1.776 -10.979 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.112 1.054 -11.073 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.102 -0.101 -10.172 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.609 -0.472 -11.838 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.154 2.376 -12.922 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.612 0.902 -13.760 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.442 2.185 -13.371 1.00 12.42 H new ATOM 381 N TYR A 27 18.048 -2.357 -12.939 1.00 73.34 N ATOM 382 CA TYR A 27 17.062 -3.397 -12.667 1.00 72.31 C ATOM 383 C TYR A 27 16.626 -3.365 -11.206 1.00 54.13 C ATOM 384 O TYR A 27 16.721 -4.367 -10.497 1.00 15.25 O ATOM 385 CB TYR A 27 17.633 -4.774 -13.012 1.00 1.11 C ATOM 386 CG TYR A 27 17.255 -5.257 -14.394 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.175 -4.375 -15.463 1.00 55.44 C ATOM 388 CD2 TYR A 27 16.977 -6.599 -14.629 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.828 -4.812 -16.726 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.632 -7.045 -15.890 1.00 42.54 C ATOM 391 CZ TYR A 27 16.559 -6.148 -16.936 1.00 63.21 C ATOM 392 OH TYR A 27 16.214 -6.590 -18.192 1.00 60.14 O ATOM 0 H TYR A 27 17.745 -1.653 -13.612 1.00 73.34 H new ATOM 0 HA TYR A 27 16.189 -3.207 -13.292 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.720 -4.738 -12.934 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.284 -5.498 -12.275 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.388 -3.328 -15.304 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.032 -7.304 -13.813 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.768 -4.111 -17.545 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.420 -8.091 -16.056 1.00 42.54 H new ATOM 0 HH TYR A 27 16.059 -7.557 -18.167 1.00 60.14 H new ATOM 402 N TYR A 28 16.147 -2.208 -10.763 1.00 44.13 N ATOM 403 CA TYR A 28 15.697 -2.044 -9.386 1.00 64.20 C ATOM 404 C TYR A 28 14.742 -0.861 -9.263 1.00 63.44 C ATOM 405 O TYR A 28 14.884 0.144 -9.961 1.00 14.52 O ATOM 406 CB TYR A 28 16.895 -1.845 -8.456 1.00 20.12 C ATOM 407 CG TYR A 28 17.310 -0.400 -8.303 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.689 0.356 -9.406 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.323 0.212 -7.056 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.069 1.676 -9.270 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.700 1.532 -6.911 1.00 35.23 C ATOM 412 CZ TYR A 28 18.073 2.261 -8.021 1.00 55.23 C ATOM 413 OH TYR A 28 18.450 3.576 -7.882 1.00 44.20 O ATOM 0 H TYR A 28 16.060 -1.370 -11.338 1.00 44.13 H new ATOM 0 HA TYR A 28 15.165 -2.950 -9.094 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.653 -2.250 -7.474 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.740 -2.418 -8.838 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.686 -0.097 -10.386 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.033 -0.355 -6.184 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.362 2.248 -10.138 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.703 1.992 -5.934 1.00 35.23 H new ATOM 0 HH TYR A 28 18.396 3.834 -6.938 1.00 44.20 H new ATOM 423 N CYS A 29 13.768 -0.986 -8.368 1.00 4.53 N ATOM 424 CA CYS A 29 12.787 0.070 -8.150 1.00 34.50 C ATOM 425 C CYS A 29 13.439 1.292 -7.508 1.00 63.11 C ATOM 426 O CYS A 29 13.923 1.227 -6.378 1.00 31.01 O ATOM 427 CB CYS A 29 11.647 -0.438 -7.267 1.00 62.03 C ATOM 428 SG CYS A 29 10.764 -1.879 -7.947 1.00 2.52 S ATOM 0 H CYS A 29 13.637 -1.810 -7.781 1.00 4.53 H new ATOM 0 HA CYS A 29 12.382 0.363 -9.119 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.049 -0.701 -6.289 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.934 0.371 -7.112 1.00 62.03 H new ATOM 433 N ALA A 30 13.445 2.403 -8.236 1.00 72.35 N ATOM 434 CA ALA A 30 14.034 3.640 -7.736 1.00 12.11 C ATOM 435 C ALA A 30 12.962 4.573 -7.181 1.00 32.10 C ATOM 436 O ALA A 30 12.252 5.237 -7.937 1.00 51.21 O ATOM 437 CB ALA A 30 14.820 4.333 -8.839 1.00 11.34 C ATOM 0 H ALA A 30 13.049 2.473 -9.173 1.00 72.35 H new ATOM 0 HA ALA A 30 14.715 3.387 -6.923 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.254 5.255 -8.452 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.616 3.675 -9.187 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.153 4.566 -9.669 1.00 11.34 H new ATOM 443 N TRP A 31 12.852 4.619 -5.859 1.00 42.21 N ATOM 444 CA TRP A 31 11.866 5.470 -5.203 1.00 13.52 C ATOM 445 C TRP A 31 12.186 6.944 -5.427 1.00 54.02 C ATOM 446 O TRP A 31 13.161 7.466 -4.886 1.00 54.21 O ATOM 447 CB TRP A 31 11.817 5.168 -3.705 1.00 3.31 C ATOM 448 CG TRP A 31 10.751 5.932 -2.980 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.773 7.258 -2.652 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.509 5.416 -2.490 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.618 7.597 -1.988 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.826 6.486 -1.877 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.906 4.156 -2.512 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.572 6.329 -1.292 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.662 4.003 -1.929 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.005 5.084 -1.327 1.00 42.20 C ATOM 0 H TRP A 31 13.433 4.077 -5.220 1.00 42.21 H new ATOM 0 HA TRP A 31 10.890 5.258 -5.641 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.650 4.100 -3.562 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.786 5.401 -3.263 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.579 7.940 -2.881 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.388 8.526 -1.635 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.403 3.317 -2.976 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.064 7.161 -0.827 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.188 3.033 -1.938 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.033 4.932 -0.882 1.00 42.20 H new ATOM 467 N ASP A 32 11.360 7.609 -6.226 1.00 74.03 N ATOM 468 CA ASP A 32 11.554 9.025 -6.520 1.00 75.23 C ATOM 469 C ASP A 32 10.214 9.734 -6.689 1.00 71.44 C ATOM 470 O ASP A 32 9.936 10.725 -6.016 1.00 22.11 O ATOM 471 CB ASP A 32 12.397 9.194 -7.785 1.00 3.31 C ATOM 472 CG ASP A 32 12.905 10.612 -7.958 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.515 11.484 -7.153 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.691 10.850 -8.898 1.00 24.24 O1- ATOM 0 H ASP A 32 10.549 7.191 -6.682 1.00 74.03 H new ATOM 0 HA ASP A 32 12.080 9.476 -5.679 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.245 8.510 -7.747 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.802 8.916 -8.655 1.00 3.31 H new ATOM 479 N GLY A 33 9.386 9.219 -7.593 1.00 33.45 N ATOM 480 CA GLY A 33 8.086 9.815 -7.835 1.00 61.24 C ATOM 481 C GLY A 33 8.146 10.947 -8.843 1.00 25.24 C ATOM 482 O GLY A 33 7.280 11.821 -8.858 1.00 71.11 O ATOM 0 H GLY A 33 9.593 8.399 -8.162 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.399 9.048 -8.194 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.681 10.190 -6.895 1.00 61.24 H new ATOM 486 N THR A 34 9.173 10.932 -9.687 1.00 63.52 N ATOM 487 CA THR A 34 9.345 11.965 -10.701 1.00 13.13 C ATOM 488 C THR A 34 9.630 11.353 -12.067 1.00 62.52 C ATOM 489 O THR A 34 10.680 10.747 -12.280 1.00 61.05 O ATOM 490 CB THR A 34 10.489 12.928 -10.332 1.00 40.20 C ATOM 491 OG1 THR A 34 11.708 12.197 -10.163 1.00 44.04 O ATOM 492 CG2 THR A 34 10.166 13.690 -9.055 1.00 75.33 C ATOM 0 H THR A 34 9.899 10.215 -9.688 1.00 63.52 H new ATOM 0 HA THR A 34 8.410 12.524 -10.746 1.00 13.13 H new ATOM 0 HB THR A 34 10.606 13.646 -11.144 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.750 11.473 -10.823 1.00 44.04 H new ATOM 0 HG21 THR A 34 10.989 14.363 -8.815 1.00 75.33 H new ATOM 0 HG22 THR A 34 9.253 14.269 -9.198 1.00 75.33 H new ATOM 0 HG23 THR A 34 10.024 12.984 -8.236 1.00 75.33 H new ATOM 500 N PHE A 35 8.690 11.517 -12.991 1.00 24.34 N ATOM 501 CA PHE A 35 8.841 10.980 -14.338 1.00 43.45 C ATOM 502 C PHE A 35 8.153 11.878 -15.362 1.00 21.20 C ATOM 503 O PHE A 35 7.440 12.813 -15.002 1.00 3.31 O ATOM 504 CB PHE A 35 8.262 9.565 -14.414 1.00 21.53 C ATOM 505 CG PHE A 35 8.904 8.603 -13.456 1.00 60.01 C ATOM 506 CD1 PHE A 35 9.976 7.819 -13.854 1.00 14.44 C ATOM 507 CD2 PHE A 35 8.437 8.483 -12.158 1.00 4.44 C ATOM 508 CE1 PHE A 35 10.569 6.933 -12.975 1.00 11.21 C ATOM 509 CE2 PHE A 35 9.026 7.599 -11.273 1.00 53.12 C ATOM 510 CZ PHE A 35 10.093 6.822 -11.683 1.00 30.32 C ATOM 0 H PHE A 35 7.816 12.017 -12.832 1.00 24.34 H new ATOM 0 HA PHE A 35 9.905 10.943 -14.570 1.00 43.45 H new ATOM 0 HB2 PHE A 35 7.192 9.607 -14.211 1.00 21.53 H new ATOM 0 HB3 PHE A 35 8.379 9.187 -15.430 1.00 21.53 H new ATOM 0 HD1 PHE A 35 10.352 7.902 -14.863 1.00 14.44 H new ATOM 0 HD2 PHE A 35 7.603 9.087 -11.833 1.00 4.44 H new ATOM 0 HE1 PHE A 35 11.404 6.328 -13.298 1.00 11.21 H new ATOM 0 HE2 PHE A 35 8.653 7.516 -10.263 1.00 53.12 H new ATOM 0 HZ PHE A 35 10.554 6.129 -10.994 1.00 30.32 H new