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 Set 1.1: A 18 LYS NZ :NH3+ 154:sc= 1.08 (180deg=0) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.0704 K(o=1.1,f=-2.4) 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= 0.00752 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 43:sc= 0.136 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.925 -1.994 -4.542 1.00 72.21 N ATOM 28 CA CYS A 3 5.145 -2.102 -5.331 1.00 23.32 C ATOM 29 C CYS A 3 6.319 -2.543 -4.462 1.00 52.45 C ATOM 30 O CYS A 3 6.234 -2.531 -3.234 1.00 31.55 O ATOM 31 CB CYS A 3 5.466 -0.763 -5.998 1.00 3.33 C ATOM 32 SG CYS A 3 5.224 0.683 -4.918 1.00 44.42 S ATOM 0 HA CYS A 3 4.983 -2.856 -6.102 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.501 -0.779 -6.340 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.840 -0.651 -6.883 1.00 3.33 H new ATOM 37 N ARG A 4 7.414 -2.932 -5.107 1.00 40.53 N ATOM 38 CA ARG A 4 8.604 -3.379 -4.393 1.00 34.14 C ATOM 39 C ARG A 4 9.452 -2.189 -3.954 1.00 32.42 C ATOM 40 O ARG A 4 9.739 -1.291 -4.746 1.00 71.00 O ATOM 41 CB ARG A 4 9.434 -4.312 -5.275 1.00 55.34 C ATOM 42 CG ARG A 4 8.603 -5.344 -6.022 1.00 2.03 C ATOM 43 CD ARG A 4 9.452 -6.145 -6.995 1.00 4.40 C ATOM 44 NE ARG A 4 9.810 -7.455 -6.461 1.00 40.22 N ATOM 45 CZ ARG A 4 8.976 -8.489 -6.430 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.743 -8.364 -6.901 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.375 -9.650 -5.928 1.00 72.40 N ATOM 0 H ARG A 4 7.502 -2.947 -6.123 1.00 40.53 H new ATOM 0 HA ARG A 4 8.282 -3.922 -3.505 1.00 34.14 H new ATOM 0 HB2 ARG A 4 9.991 -3.715 -5.997 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.167 -4.828 -4.655 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.132 -6.019 -5.308 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.801 -4.843 -6.564 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.908 -6.272 -7.931 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.360 -5.588 -7.227 1.00 4.40 H new ATOM 0 HE ARG A 4 10.752 -7.584 -6.091 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.433 -7.473 -7.288 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.105 -9.159 -6.876 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.323 -9.750 -5.565 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.734 -10.443 -5.905 1.00 72.40 H new ATOM 61 N TYR A 5 9.850 -2.189 -2.686 1.00 12.35 N ATOM 62 CA TYR A 5 10.664 -1.109 -2.141 1.00 0.42 C ATOM 63 C TYR A 5 12.006 -1.020 -2.860 1.00 21.55 C ATOM 64 O TYR A 5 12.358 -1.895 -3.653 1.00 40.25 O ATOM 65 CB TYR A 5 10.889 -1.318 -0.643 1.00 44.45 C ATOM 66 CG TYR A 5 9.964 -0.499 0.229 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.041 -1.114 1.067 1.00 2.41 C ATOM 68 CD2 TYR A 5 10.011 0.890 0.214 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.192 -0.370 1.864 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.168 1.642 1.009 1.00 50.21 C ATOM 71 CZ TYR A 5 8.261 1.007 1.832 1.00 45.44 C ATOM 72 OH TYR A 5 7.419 1.754 2.625 1.00 23.13 O ATOM 0 H TYR A 5 9.622 -2.924 -2.017 1.00 12.35 H new ATOM 0 HA TYR A 5 10.128 -0.172 -2.295 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.756 -2.374 -0.408 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.921 -1.065 -0.401 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.986 -2.192 1.096 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.719 1.390 -0.430 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.479 -0.864 2.508 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.219 2.721 0.986 1.00 50.21 H new ATOM 0 HH TYR A 5 7.597 2.707 2.484 1.00 23.13 H new ATOM 82 N LEU A 6 12.752 0.042 -2.578 1.00 32.24 N ATOM 83 CA LEU A 6 14.058 0.247 -3.197 1.00 72.41 C ATOM 84 C LEU A 6 14.858 -1.051 -3.220 1.00 64.43 C ATOM 85 O LEU A 6 14.897 -1.787 -2.234 1.00 61.20 O ATOM 86 CB LEU A 6 14.837 1.326 -2.444 1.00 2.51 C ATOM 87 CG LEU A 6 15.921 2.050 -3.242 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.350 3.286 -3.921 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.087 2.427 -2.339 1.00 52.12 C ATOM 0 H LEU A 6 12.476 0.775 -1.925 1.00 32.24 H new ATOM 0 HA LEU A 6 13.899 0.573 -4.225 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.128 2.068 -2.076 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.301 0.868 -1.571 1.00 2.51 H new ATOM 0 HG LEU A 6 16.288 1.374 -4.014 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.137 3.788 -4.484 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.550 2.991 -4.600 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.954 3.966 -3.166 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.849 2.941 -2.924 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.734 3.085 -1.545 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.514 1.525 -1.900 1.00 52.12 H new ATOM 101 N PHE A 7 15.497 -1.325 -4.353 1.00 41.05 N ATOM 102 CA PHE A 7 16.299 -2.534 -4.505 1.00 52.12 C ATOM 103 C PHE A 7 15.445 -3.782 -4.301 1.00 40.21 C ATOM 104 O PHE A 7 15.850 -4.720 -3.615 1.00 5.32 O ATOM 105 CB PHE A 7 17.461 -2.529 -3.510 1.00 60.43 C ATOM 106 CG PHE A 7 18.587 -1.617 -3.909 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.685 -0.343 -3.376 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.547 -2.037 -4.816 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.719 0.498 -3.741 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.584 -1.200 -5.185 1.00 13.15 C ATOM 111 CZ PHE A 7 20.671 0.069 -4.646 1.00 61.30 C ATOM 0 H PHE A 7 15.475 -0.727 -5.179 1.00 41.05 H new ATOM 0 HA PHE A 7 16.698 -2.550 -5.519 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.089 -2.228 -2.531 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.845 -3.544 -3.407 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.945 -0.003 -2.667 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.485 -3.029 -5.239 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.783 1.490 -3.319 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.325 -1.538 -5.894 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.481 0.724 -4.931 1.00 61.30 H new ATOM 121 N GLY A 8 14.259 -3.786 -4.901 1.00 5.35 N ATOM 122 CA GLY A 8 13.365 -4.922 -4.772 1.00 71.54 C ATOM 123 C GLY A 8 13.663 -6.011 -5.785 1.00 51.24 C ATOM 124 O GLY A 8 12.998 -7.046 -5.807 1.00 35.43 O ATOM 0 H GLY A 8 13.901 -3.022 -5.475 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.447 -5.333 -3.766 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.335 -4.586 -4.896 1.00 71.54 H new ATOM 128 N GLY A 9 14.664 -5.776 -6.628 1.00 52.05 N ATOM 129 CA GLY A 9 15.030 -6.753 -7.637 1.00 44.25 C ATOM 130 C GLY A 9 13.985 -6.878 -8.727 1.00 50.22 C ATOM 131 O GLY A 9 13.547 -7.982 -9.055 1.00 4.32 O ATOM 0 H GLY A 9 15.228 -4.926 -6.630 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.984 -6.471 -8.083 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.174 -7.724 -7.163 1.00 44.25 H new ATOM 135 N CYS A 10 13.581 -5.744 -9.290 1.00 42.55 N ATOM 136 CA CYS A 10 12.579 -5.730 -10.350 1.00 13.14 C ATOM 137 C CYS A 10 13.224 -5.964 -11.712 1.00 3.32 C ATOM 138 O CYS A 10 14.441 -6.118 -11.818 1.00 4.52 O ATOM 139 CB CYS A 10 11.828 -4.396 -10.351 1.00 72.22 C ATOM 140 SG CYS A 10 12.825 -2.983 -10.921 1.00 32.34 S ATOM 0 H CYS A 10 13.932 -4.822 -9.030 1.00 42.55 H new ATOM 0 HA CYS A 10 11.873 -6.538 -10.159 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.948 -4.487 -10.988 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.471 -4.191 -9.342 1.00 72.22 H new ATOM 145 N LYS A 11 12.400 -5.991 -12.754 1.00 62.05 N ATOM 146 CA LYS A 11 12.887 -6.206 -14.111 1.00 32.33 C ATOM 147 C LYS A 11 12.338 -5.146 -15.060 1.00 12.44 C ATOM 148 O LYS A 11 13.033 -4.691 -15.969 1.00 12.21 O ATOM 149 CB LYS A 11 12.493 -7.600 -14.603 1.00 32.25 C ATOM 150 CG LYS A 11 13.238 -8.725 -13.905 1.00 34.31 C ATOM 151 CD LYS A 11 13.464 -9.905 -14.836 1.00 51.32 C ATOM 152 CE LYS A 11 12.148 -10.502 -15.309 1.00 2.34 C ATOM 153 NZ LYS A 11 12.318 -11.896 -15.806 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.390 -5.866 -12.684 1.00 62.05 H new ATOM 0 HA LYS A 11 13.974 -6.128 -14.096 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.422 -7.739 -14.456 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.678 -7.663 -15.675 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.198 -8.357 -13.542 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.672 -9.052 -13.033 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.049 -9.583 -15.697 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.047 -10.669 -14.322 1.00 51.32 H new ATOM 0 HE2 LYS A 11 11.430 -10.494 -14.489 1.00 2.34 H new ATOM 0 HE3 LYS A 11 11.732 -9.882 -16.103 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 11.398 -12.267 -16.119 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 12.984 -11.901 -16.605 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 12.691 -12.494 -15.041 1.00 12.24 H new ATOM 167 N THR A 12 11.086 -4.754 -14.843 1.00 33.34 N ATOM 168 CA THR A 12 10.445 -3.748 -15.679 1.00 74.44 C ATOM 169 C THR A 12 9.716 -2.712 -14.831 1.00 61.32 C ATOM 170 O THR A 12 9.465 -2.930 -13.645 1.00 33.41 O ATOM 171 CB THR A 12 9.444 -4.387 -16.660 1.00 12.12 C ATOM 172 OG1 THR A 12 8.686 -5.403 -15.994 1.00 74.21 O ATOM 173 CG2 THR A 12 10.167 -4.990 -17.855 1.00 74.35 C ATOM 0 H THR A 12 10.496 -5.119 -14.095 1.00 33.34 H new ATOM 0 HA THR A 12 11.236 -3.258 -16.246 1.00 74.44 H new ATOM 0 HB THR A 12 8.772 -3.607 -17.017 1.00 12.12 H new ATOM 0 HG1 THR A 12 8.051 -5.803 -16.624 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.440 -5.435 -18.534 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.720 -4.209 -18.377 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.860 -5.758 -17.511 1.00 74.35 H new ATOM 181 N THR A 13 9.377 -1.583 -15.445 1.00 12.45 N ATOM 182 CA THR A 13 8.676 -0.513 -14.746 1.00 60.12 C ATOM 183 C THR A 13 7.348 -1.003 -14.181 1.00 14.34 C ATOM 184 O THR A 13 6.913 -0.556 -13.120 1.00 4.41 O ATOM 185 CB THR A 13 8.414 0.687 -15.676 1.00 4.15 C ATOM 186 OG1 THR A 13 9.552 0.915 -16.515 1.00 13.34 O ATOM 187 CG2 THR A 13 8.115 1.941 -14.868 1.00 74.33 C ATOM 0 H THR A 13 9.577 -1.386 -16.426 1.00 12.45 H new ATOM 0 HA THR A 13 9.321 -0.195 -13.927 1.00 60.12 H new ATOM 0 HB THR A 13 7.547 0.456 -16.295 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.376 1.678 -17.104 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.933 2.775 -15.545 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.231 1.775 -14.252 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.966 2.172 -14.227 1.00 74.33 H new ATOM 195 N ALA A 14 6.710 -1.923 -14.895 1.00 74.14 N ATOM 196 CA ALA A 14 5.431 -2.475 -14.463 1.00 31.12 C ATOM 197 C ALA A 14 5.574 -3.216 -13.137 1.00 2.23 C ATOM 198 O ALA A 14 4.610 -3.350 -12.383 1.00 20.44 O ATOM 199 CB ALA A 14 4.869 -3.404 -15.529 1.00 54.25 C ATOM 0 H ALA A 14 7.057 -2.303 -15.776 1.00 74.14 H new ATOM 0 HA ALA A 14 4.737 -1.647 -14.316 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.914 -3.808 -15.193 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.722 -2.848 -16.455 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.568 -4.222 -15.704 1.00 54.25 H new ATOM 205 N ASP A 15 6.781 -3.695 -12.860 1.00 51.31 N ATOM 206 CA ASP A 15 7.050 -4.421 -11.624 1.00 42.14 C ATOM 207 C ASP A 15 6.922 -3.501 -10.413 1.00 72.54 C ATOM 208 O ASP A 15 6.592 -3.947 -9.314 1.00 75.32 O ATOM 209 CB ASP A 15 8.449 -5.039 -11.665 1.00 54.21 C ATOM 210 CG ASP A 15 8.605 -6.045 -12.787 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.702 -6.630 -12.913 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.631 -6.248 -13.542 1.00 3.21 O1- ATOM 0 H ASP A 15 7.589 -3.594 -13.474 1.00 51.31 H new ATOM 0 HA ASP A 15 6.311 -5.217 -11.532 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.189 -4.248 -11.785 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.656 -5.527 -10.712 1.00 54.21 H new ATOM 217 N CYS A 16 7.186 -2.216 -10.623 1.00 35.42 N ATOM 218 CA CYS A 16 7.102 -1.233 -9.549 1.00 2.32 C ATOM 219 C CYS A 16 5.946 -0.266 -9.788 1.00 74.44 C ATOM 220 O CYS A 16 5.307 -0.291 -10.840 1.00 24.54 O ATOM 221 CB CYS A 16 8.416 -0.457 -9.436 1.00 62.30 C ATOM 222 SG CYS A 16 9.905 -1.480 -9.667 1.00 35.11 S ATOM 0 H CYS A 16 7.460 -1.831 -11.527 1.00 35.42 H new ATOM 0 HA CYS A 16 6.921 -1.765 -8.615 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.419 0.342 -10.177 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.462 0.017 -8.456 1.00 62.30 H new ATOM 227 N CYS A 17 5.683 0.587 -8.803 1.00 13.54 N ATOM 228 CA CYS A 17 4.605 1.562 -8.903 1.00 70.01 C ATOM 229 C CYS A 17 5.121 2.888 -9.455 1.00 72.34 C ATOM 230 O CYS A 17 6.326 3.076 -9.624 1.00 23.21 O ATOM 231 CB CYS A 17 3.960 1.784 -7.534 1.00 42.31 C ATOM 232 SG CYS A 17 5.125 2.315 -6.240 1.00 12.11 S ATOM 0 H CYS A 17 6.203 0.622 -7.926 1.00 13.54 H new ATOM 0 HA CYS A 17 3.856 1.168 -9.590 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.175 2.534 -7.631 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.479 0.859 -7.217 1.00 42.31 H new ATOM 237 N LYS A 18 4.200 3.806 -9.733 1.00 24.14 N ATOM 238 CA LYS A 18 4.561 5.116 -10.264 1.00 34.03 C ATOM 239 C LYS A 18 5.638 5.772 -9.406 1.00 73.31 C ATOM 240 O LYS A 18 6.592 6.351 -9.926 1.00 12.41 O ATOM 241 CB LYS A 18 3.327 6.018 -10.333 1.00 30.01 C ATOM 242 CG LYS A 18 2.609 6.169 -9.002 1.00 32.43 C ATOM 243 CD LYS A 18 1.147 6.534 -9.195 1.00 21.22 C ATOM 244 CE LYS A 18 0.321 6.199 -7.963 1.00 4.12 C ATOM 245 NZ LYS A 18 0.273 7.336 -7.002 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.198 3.667 -9.599 1.00 24.14 H new ATOM 0 HA LYS A 18 4.958 4.977 -11.270 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.627 7.004 -10.688 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.631 5.612 -11.068 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.681 5.237 -8.441 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.101 6.938 -8.407 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.062 7.599 -9.412 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.749 6.000 -10.058 1.00 21.22 H new ATOM 0 HE2 LYS A 18 -0.693 5.936 -8.266 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.743 5.324 -7.469 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -0.595 7.272 -6.432 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 1.102 7.296 -6.376 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 0.278 8.234 -7.526 1.00 52.51 H new ATOM 259 N HIS A 19 5.478 5.679 -8.090 1.00 24.55 N ATOM 260 CA HIS A 19 6.438 6.263 -7.160 1.00 30.43 C ATOM 261 C HIS A 19 7.853 5.788 -7.472 1.00 24.03 C ATOM 262 O HIS A 19 8.825 6.516 -7.259 1.00 24.22 O ATOM 263 CB HIS A 19 6.071 5.901 -5.721 1.00 23.21 C ATOM 264 CG HIS A 19 4.681 6.304 -5.337 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.026 5.794 -4.235 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.821 7.176 -5.914 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.822 6.334 -4.153 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.674 7.176 -5.160 1.00 51.34 N ATOM 0 H HIS A 19 4.693 5.205 -7.643 1.00 24.55 H new ATOM 0 HA HIS A 19 6.404 7.347 -7.273 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.178 4.825 -5.587 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.779 6.378 -5.043 1.00 23.21 H new ATOM 0 HD1 HIS A 19 4.410 5.108 -3.585 1.00 2.41 H new ATOM 0 HD2 HIS A 19 4.003 7.763 -6.802 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.085 6.123 -3.392 1.00 25.42 H new ATOM 276 N LEU A 20 7.965 4.564 -7.975 1.00 31.24 N ATOM 277 CA LEU A 20 9.262 3.992 -8.316 1.00 22.12 C ATOM 278 C LEU A 20 9.466 3.965 -9.827 1.00 64.53 C ATOM 279 O LEU A 20 8.532 4.197 -10.594 1.00 3.21 O ATOM 280 CB LEU A 20 9.382 2.577 -7.748 1.00 62.02 C ATOM 281 CG LEU A 20 9.031 2.415 -6.269 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.428 1.043 -6.010 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.262 2.632 -5.401 1.00 14.21 C ATOM 0 H LEU A 20 7.172 3.948 -8.156 1.00 31.24 H new ATOM 0 HA LEU A 20 10.036 4.621 -7.876 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.736 1.918 -8.328 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.405 2.233 -7.898 1.00 62.02 H new ATOM 0 HG LEU A 20 8.290 3.170 -6.007 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.185 0.946 -4.952 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.521 0.926 -6.603 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.146 0.272 -6.289 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.993 2.513 -4.352 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.027 1.901 -5.665 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.650 3.638 -5.564 1.00 14.21 H new ATOM 295 N GLY A 21 10.693 3.675 -10.250 1.00 44.12 N ATOM 296 CA GLY A 21 10.997 3.621 -11.667 1.00 63.11 C ATOM 297 C GLY A 21 12.006 2.540 -12.003 1.00 44.30 C ATOM 298 O GLY A 21 13.210 2.799 -12.055 1.00 41.21 O ATOM 0 H GLY A 21 11.482 3.476 -9.635 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.078 3.443 -12.226 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.384 4.588 -11.990 1.00 63.11 H new ATOM 302 N CYS A 22 11.517 1.327 -12.230 1.00 14.24 N ATOM 303 CA CYS A 22 12.384 0.201 -12.560 1.00 43.20 C ATOM 304 C CYS A 22 13.340 0.566 -13.693 1.00 1.04 C ATOM 305 O CYS A 22 12.913 0.857 -14.810 1.00 35.31 O ATOM 306 CB CYS A 22 11.546 -1.016 -12.957 1.00 21.13 C ATOM 307 SG CYS A 22 12.434 -2.602 -12.832 1.00 22.12 S ATOM 0 H CYS A 22 10.524 1.097 -12.192 1.00 14.24 H new ATOM 0 HA CYS A 22 12.972 -0.045 -11.676 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.660 -1.057 -12.323 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.199 -0.886 -13.982 1.00 21.13 H new ATOM 312 N ARG A 23 14.635 0.548 -13.395 1.00 62.52 N ATOM 313 CA ARG A 23 15.651 0.877 -14.388 1.00 60.32 C ATOM 314 C ARG A 23 16.076 -0.366 -15.164 1.00 33.44 C ATOM 315 O ARG A 23 16.150 -1.463 -14.609 1.00 1.02 O ATOM 316 CB ARG A 23 16.870 1.508 -13.711 1.00 32.15 C ATOM 317 CG ARG A 23 16.678 2.974 -13.358 1.00 4.34 C ATOM 318 CD ARG A 23 17.953 3.584 -12.796 1.00 32.31 C ATOM 319 NE ARG A 23 18.835 4.075 -13.851 1.00 33.20 N ATOM 320 CZ ARG A 23 19.784 4.984 -13.652 1.00 51.15 C ATOM 321 NH1 ARG A 23 19.972 5.496 -12.444 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.547 5.381 -14.663 1.00 61.52 N ATOM 0 H ARG A 23 15.005 0.309 -12.475 1.00 62.52 H new ATOM 0 HA ARG A 23 15.220 1.592 -15.088 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.100 0.951 -12.803 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.732 1.411 -14.371 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.370 3.526 -14.246 1.00 4.34 H new ATOM 0 HG3 ARG A 23 15.874 3.071 -12.628 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.698 4.405 -12.126 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.480 2.838 -12.201 1.00 32.31 H new ATOM 0 HE ARG A 23 18.716 3.700 -14.792 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.388 5.193 -11.665 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.701 6.193 -12.293 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.405 4.988 -15.594 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.275 6.079 -14.509 1.00 61.52 H new ATOM 336 N THR A 24 16.353 -0.188 -16.452 1.00 72.10 N ATOM 337 CA THR A 24 16.768 -1.294 -17.306 1.00 2.31 C ATOM 338 C THR A 24 18.260 -1.570 -17.161 1.00 22.43 C ATOM 339 O THR A 24 18.739 -2.647 -17.516 1.00 74.32 O ATOM 340 CB THR A 24 16.450 -1.011 -18.786 1.00 23.21 C ATOM 341 OG1 THR A 24 17.305 0.024 -19.281 1.00 73.23 O ATOM 342 CG2 THR A 24 14.996 -0.600 -18.958 1.00 15.22 C ATOM 0 H THR A 24 16.297 0.713 -16.927 1.00 72.10 H new ATOM 0 HA THR A 24 16.206 -2.171 -16.984 1.00 2.31 H new ATOM 0 HB THR A 24 16.622 -1.926 -19.353 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.098 0.197 -20.223 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.795 -0.405 -20.011 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.347 -1.402 -18.607 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.802 0.303 -18.379 1.00 15.22 H new ATOM 350 N ASP A 25 18.989 -0.591 -16.638 1.00 33.45 N ATOM 351 CA ASP A 25 20.429 -0.730 -16.444 1.00 42.45 C ATOM 352 C ASP A 25 20.743 -1.222 -15.035 1.00 55.24 C ATOM 353 O ASP A 25 21.648 -2.034 -14.838 1.00 14.42 O ATOM 354 CB ASP A 25 21.130 0.606 -16.700 1.00 32.54 C ATOM 355 CG ASP A 25 22.595 0.573 -16.314 1.00 51.25 C ATOM 356 OD1 ASP A 25 23.447 0.511 -17.226 1.00 44.14 O ATOM 357 OD2 ASP A 25 22.892 0.608 -15.102 1.00 51.32 O1- ATOM 0 H ASP A 25 18.608 0.307 -16.341 1.00 33.45 H new ATOM 0 HA ASP A 25 20.798 -1.468 -17.157 1.00 42.45 H new ATOM 0 HB2 ASP A 25 21.041 0.864 -17.755 1.00 32.54 H new ATOM 0 HB3 ASP A 25 20.626 1.391 -16.137 1.00 32.54 H new ATOM 362 N LEU A 26 19.992 -0.724 -14.059 1.00 23.44 N ATOM 363 CA LEU A 26 20.191 -1.113 -12.667 1.00 4.31 C ATOM 364 C LEU A 26 19.286 -2.282 -12.293 1.00 43.31 C ATOM 365 O LEU A 26 19.647 -3.121 -11.468 1.00 43.41 O ATOM 366 CB LEU A 26 19.918 0.075 -11.742 1.00 25.33 C ATOM 367 CG LEU A 26 21.049 1.095 -11.609 1.00 71.04 C ATOM 368 CD1 LEU A 26 20.935 2.160 -12.689 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.032 1.732 -10.226 1.00 12.42 C ATOM 0 H LEU A 26 19.240 -0.050 -14.205 1.00 23.44 H new ATOM 0 HA LEU A 26 21.228 -1.428 -12.548 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.029 0.593 -12.101 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.684 -0.309 -10.749 1.00 25.33 H new ATOM 0 HG LEU A 26 21.999 0.576 -11.737 1.00 71.04 H new ATOM 0 HD11 LEU A 26 21.748 2.878 -12.579 1.00 21.23 H new ATOM 0 HD12 LEU A 26 20.995 1.690 -13.671 1.00 21.23 H new ATOM 0 HD13 LEU A 26 19.980 2.676 -12.592 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.844 2.455 -10.149 1.00 12.42 H new ATOM 0 HD22 LEU A 26 20.079 2.238 -10.070 1.00 12.42 H new ATOM 0 HD23 LEU A 26 21.161 0.959 -9.468 1.00 12.42 H new ATOM 381 N TYR A 27 18.109 -2.332 -12.908 1.00 73.34 N ATOM 382 CA TYR A 27 17.152 -3.399 -12.639 1.00 72.31 C ATOM 383 C TYR A 27 16.691 -3.365 -11.186 1.00 54.13 C ATOM 384 O TYR A 27 16.808 -4.354 -10.461 1.00 15.25 O ATOM 385 CB TYR A 27 17.772 -4.761 -12.958 1.00 1.11 C ATOM 386 CG TYR A 27 17.434 -5.272 -14.340 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.385 -4.409 -15.428 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.162 -6.617 -14.558 1.00 12.34 C ATOM 389 CE1 TYR A 27 17.075 -4.871 -16.693 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.854 -7.088 -15.820 1.00 42.54 C ATOM 391 CZ TYR A 27 16.811 -6.212 -16.884 1.00 63.21 C ATOM 392 OH TYR A 27 16.504 -6.676 -18.141 1.00 60.14 O ATOM 0 H TYR A 27 17.795 -1.647 -13.595 1.00 73.34 H new ATOM 0 HA TYR A 27 16.284 -3.243 -13.279 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.855 -4.689 -12.861 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.434 -5.487 -12.219 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.593 -3.359 -15.283 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.192 -7.306 -13.727 1.00 12.34 H new ATOM 0 HE1 TYR A 27 17.040 -4.186 -17.528 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.648 -8.137 -15.972 1.00 42.54 H new ATOM 0 HH TYR A 27 16.347 -7.643 -18.104 1.00 60.14 H new ATOM 402 N TYR A 28 16.167 -2.219 -10.765 1.00 44.13 N ATOM 403 CA TYR A 28 15.689 -2.053 -9.397 1.00 64.20 C ATOM 404 C TYR A 28 14.726 -0.875 -9.296 1.00 63.44 C ATOM 405 O TYR A 28 14.847 0.107 -10.029 1.00 14.52 O ATOM 406 CB TYR A 28 16.868 -1.847 -8.445 1.00 20.12 C ATOM 407 CG TYR A 28 17.274 -0.398 -8.289 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.629 0.367 -9.392 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.299 0.206 -7.037 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.001 1.691 -9.254 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.669 1.528 -6.889 1.00 35.23 C ATOM 412 CZ TYR A 28 18.019 2.267 -8.001 1.00 55.23 C ATOM 413 OH TYR A 28 18.387 3.585 -7.859 1.00 44.20 O ATOM 0 H TYR A 28 16.062 -1.391 -11.351 1.00 44.13 H new ATOM 0 HA TYR A 28 15.155 -2.960 -9.112 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.609 -2.250 -7.466 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.722 -2.418 -8.809 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.614 -0.080 -10.375 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.024 -0.369 -6.165 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.276 2.271 -10.122 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.684 1.981 -5.909 1.00 35.23 H new ATOM 0 HH TYR A 28 18.346 3.836 -6.913 1.00 44.20 H new ATOM 423 N CYS A 29 13.768 -0.979 -8.381 1.00 4.53 N ATOM 424 CA CYS A 29 12.783 0.077 -8.181 1.00 34.50 C ATOM 425 C CYS A 29 13.429 1.314 -7.565 1.00 63.11 C ATOM 426 O CYS A 29 13.918 1.276 -6.435 1.00 31.01 O ATOM 427 CB CYS A 29 11.648 -0.420 -7.282 1.00 62.03 C ATOM 428 SG CYS A 29 10.769 -1.878 -7.933 1.00 2.52 S ATOM 0 H CYS A 29 13.653 -1.785 -7.766 1.00 4.53 H new ATOM 0 HA CYS A 29 12.375 0.348 -9.155 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.056 -0.663 -6.301 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.932 0.389 -7.138 1.00 62.03 H new ATOM 433 N ALA A 30 13.427 2.411 -8.315 1.00 72.35 N ATOM 434 CA ALA A 30 14.010 3.661 -7.843 1.00 12.11 C ATOM 435 C ALA A 30 12.939 4.589 -7.281 1.00 32.10 C ATOM 436 O ALA A 30 12.218 5.247 -8.032 1.00 51.21 O ATOM 437 CB ALA A 30 14.768 4.347 -8.968 1.00 11.34 C ATOM 0 H ALA A 30 13.028 2.459 -9.252 1.00 72.35 H new ATOM 0 HA ALA A 30 14.708 3.427 -7.039 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.198 5.279 -8.601 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.566 3.693 -9.321 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.084 4.561 -9.790 1.00 11.34 H new ATOM 443 N TRP A 31 12.838 4.636 -5.958 1.00 42.21 N ATOM 444 CA TRP A 31 11.854 5.484 -5.295 1.00 13.52 C ATOM 445 C TRP A 31 12.155 6.959 -5.537 1.00 54.02 C ATOM 446 O TRP A 31 13.127 7.498 -5.008 1.00 54.21 O ATOM 447 CB TRP A 31 11.829 5.195 -3.793 1.00 3.31 C ATOM 448 CG TRP A 31 10.789 5.982 -3.054 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.825 7.316 -2.763 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.561 5.483 -2.511 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.693 7.676 -2.072 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.902 6.571 -1.905 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.955 4.225 -2.481 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.668 6.434 -1.276 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.729 4.091 -1.855 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.096 5.191 -1.261 1.00 42.20 C ATOM 0 H TRP A 31 13.426 4.097 -5.322 1.00 42.21 H new ATOM 0 HA TRP A 31 10.875 5.259 -5.717 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.648 4.131 -3.638 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.809 5.416 -3.371 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.625 7.989 -3.036 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.477 8.615 -1.737 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.435 3.372 -2.938 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.179 7.280 -0.816 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.252 3.123 -1.823 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.138 5.055 -0.782 1.00 42.20 H new ATOM 467 N ASP A 32 11.315 7.606 -6.337 1.00 74.03 N ATOM 468 CA ASP A 32 11.491 9.021 -6.648 1.00 75.23 C ATOM 469 C ASP A 32 10.142 9.708 -6.837 1.00 71.44 C ATOM 470 O ASP A 32 9.842 10.700 -6.175 1.00 22.11 O ATOM 471 CB ASP A 32 12.342 9.186 -7.908 1.00 3.31 C ATOM 472 CG ASP A 32 12.830 10.609 -8.094 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.530 11.458 -7.229 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.512 10.874 -9.106 1.00 24.24 O1- ATOM 0 H ASP A 32 10.505 7.174 -6.782 1.00 74.03 H new ATOM 0 HA ASP A 32 12.003 9.491 -5.809 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.199 8.515 -7.854 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.758 8.888 -8.779 1.00 3.31 H new ATOM 479 N GLY A 33 9.333 9.172 -7.746 1.00 33.45 N ATOM 480 CA GLY A 33 8.026 9.747 -8.006 1.00 61.24 C ATOM 481 C GLY A 33 8.040 10.710 -9.176 1.00 25.24 C ATOM 482 O GLY A 33 7.006 10.959 -9.799 1.00 71.11 O ATOM 0 H GLY A 33 9.559 8.350 -8.307 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.314 8.947 -8.206 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.678 10.268 -7.114 1.00 61.24 H new ATOM 486 N THR A 34 9.214 11.258 -9.478 1.00 63.52 N ATOM 487 CA THR A 34 9.358 12.201 -10.579 1.00 13.13 C ATOM 488 C THR A 34 10.515 11.810 -11.490 1.00 62.52 C ATOM 489 O THR A 34 11.669 11.773 -11.064 1.00 61.05 O ATOM 490 CB THR A 34 9.585 13.635 -10.064 1.00 40.20 C ATOM 491 OG1 THR A 34 10.601 13.637 -9.055 1.00 44.04 O ATOM 492 CG2 THR A 34 8.299 14.217 -9.497 1.00 75.33 C ATOM 0 H THR A 34 10.079 11.064 -8.974 1.00 63.52 H new ATOM 0 HA THR A 34 8.428 12.170 -11.146 1.00 13.13 H new ATOM 0 HB THR A 34 9.905 14.253 -10.903 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.342 13.060 -9.336 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.485 15.230 -9.140 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.536 14.241 -10.275 1.00 75.33 H new ATOM 0 HG23 THR A 34 7.953 13.598 -8.669 1.00 75.33 H new ATOM 500 N PHE A 35 10.200 11.520 -12.748 1.00 24.34 N ATOM 501 CA PHE A 35 11.214 11.132 -13.720 1.00 43.45 C ATOM 502 C PHE A 35 11.687 12.340 -14.525 1.00 21.20 C ATOM 503 O PHE A 35 12.886 12.602 -14.623 1.00 3.31 O ATOM 504 CB PHE A 35 10.665 10.061 -14.664 1.00 21.53 C ATOM 505 CG PHE A 35 9.950 8.946 -13.954 1.00 60.01 C ATOM 506 CD1 PHE A 35 10.644 8.076 -13.127 1.00 14.44 C ATOM 507 CD2 PHE A 35 8.585 8.769 -14.112 1.00 4.44 C ATOM 508 CE1 PHE A 35 9.989 7.050 -12.472 1.00 11.21 C ATOM 509 CE2 PHE A 35 7.925 7.744 -13.459 1.00 53.12 C ATOM 510 CZ PHE A 35 8.628 6.884 -12.639 1.00 30.32 C ATOM 0 H PHE A 35 9.250 11.547 -13.118 1.00 24.34 H new ATOM 0 HA PHE A 35 12.065 10.724 -13.175 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.981 10.528 -15.372 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.488 9.643 -15.244 1.00 21.53 H new ATOM 0 HD1 PHE A 35 11.708 8.201 -12.993 1.00 14.44 H new ATOM 0 HD2 PHE A 35 8.030 9.439 -14.752 1.00 4.44 H new ATOM 0 HE1 PHE A 35 10.541 6.379 -11.830 1.00 11.21 H new ATOM 0 HE2 PHE A 35 6.861 7.616 -13.590 1.00 53.12 H new ATOM 0 HZ PHE A 35 8.114 6.083 -12.129 1.00 30.32 H new