USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 231 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 22 SER OG : rot 150:sc= -0.194 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.206 K(o=0.013,f=-0.95) USER MOD Single : A 1 GLU N :NH3+ 132:sc= -0.0586 (180deg=-0.68) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -2.16 K(o=-2.2,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0975) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 33 THR OG1 : rot -45:sc= -0.723 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.532 0.005 0.116 1.00 70.52 N ATOM 2 CA GLU A 1 2.346 0.040 -1.094 1.00 35.42 C ATOM 3 C GLU A 1 2.102 1.327 -1.876 1.00 4.21 C ATOM 4 O GLU A 1 1.098 2.010 -1.673 1.00 50.01 O ATOM 5 CB GLU A 1 2.039 -1.172 -1.977 1.00 12.04 C ATOM 6 CG GLU A 1 0.587 -1.253 -2.416 1.00 54.10 C ATOM 7 CD GLU A 1 0.028 -2.660 -2.328 1.00 40.13 C ATOM 8 OE1 GLU A 1 0.456 -3.518 -3.128 1.00 71.24 O ATOM 9 OE2 GLU A 1 -0.836 -2.903 -1.461 1.00 14.33 O ATOM 0 H1 GLU A 1 1.054 -0.916 0.186 1.00 70.52 H new ATOM 0 H2 GLU A 1 2.141 0.144 0.948 1.00 70.52 H new ATOM 0 H3 GLU A 1 0.820 0.762 0.078 1.00 70.52 H new ATOM 0 HA GLU A 1 3.394 0.008 -0.797 1.00 35.42 H new ATOM 0 HB2 GLU A 1 2.676 -1.137 -2.861 1.00 12.04 H new ATOM 0 HB3 GLU A 1 2.297 -2.081 -1.434 1.00 12.04 H new ATOM 0 HG2 GLU A 1 -0.014 -0.588 -1.796 1.00 54.10 H new ATOM 0 HG3 GLU A 1 0.501 -0.896 -3.442 1.00 54.10 H new ATOM 16 N CYS A 2 3.029 1.653 -2.770 1.00 45.14 N ATOM 17 CA CYS A 2 2.918 2.858 -3.583 1.00 45.30 C ATOM 18 C CYS A 2 1.914 2.661 -4.715 1.00 22.42 C ATOM 19 O CYS A 2 1.745 1.552 -5.222 1.00 21.42 O ATOM 20 CB CYS A 2 4.284 3.238 -4.159 1.00 22.02 C ATOM 21 SG CYS A 2 4.866 2.131 -5.484 1.00 2.43 S ATOM 0 H CYS A 2 3.866 1.099 -2.950 1.00 45.14 H new ATOM 0 HA CYS A 2 2.563 3.666 -2.943 1.00 45.30 H new ATOM 0 HB2 CYS A 2 4.233 4.255 -4.547 1.00 22.02 H new ATOM 0 HB3 CYS A 2 5.018 3.240 -3.353 1.00 22.02 H new ATOM 26 N ARG A 3 1.251 3.744 -5.106 1.00 31.13 N ATOM 27 CA ARG A 3 0.263 3.690 -6.177 1.00 31.15 C ATOM 28 C ARG A 3 0.872 4.138 -7.502 1.00 4.03 C ATOM 29 O ARG A 3 1.880 4.846 -7.526 1.00 35.24 O ATOM 30 CB ARG A 3 -0.941 4.569 -5.833 1.00 40.13 C ATOM 31 CG ARG A 3 -1.578 4.234 -4.495 1.00 33.22 C ATOM 32 CD ARG A 3 -3.032 3.818 -4.659 1.00 23.45 C ATOM 33 NE ARG A 3 -3.159 2.517 -5.311 1.00 44.31 N ATOM 34 CZ ARG A 3 -4.310 2.028 -5.757 1.00 52.11 C ATOM 35 NH1 ARG A 3 -5.428 2.728 -5.622 1.00 33.21 N ATOM 36 NH2 ARG A 3 -4.345 0.837 -6.340 1.00 60.33 N ATOM 0 H ARG A 3 1.380 4.670 -4.697 1.00 31.13 H new ATOM 0 HA ARG A 3 -0.068 2.657 -6.281 1.00 31.15 H new ATOM 0 HB2 ARG A 3 -0.627 5.613 -5.825 1.00 40.13 H new ATOM 0 HB3 ARG A 3 -1.690 4.467 -6.618 1.00 40.13 H new ATOM 0 HG2 ARG A 3 -1.020 3.429 -4.016 1.00 33.22 H new ATOM 0 HG3 ARG A 3 -1.518 5.100 -3.835 1.00 33.22 H new ATOM 0 HD2 ARG A 3 -3.511 3.781 -3.681 1.00 23.45 H new ATOM 0 HD3 ARG A 3 -3.560 4.570 -5.245 1.00 23.45 H new ATOM 0 HE ARG A 3 -2.317 1.953 -5.430 1.00 44.31 H new ATOM 0 HH11 ARG A 3 -5.405 3.644 -5.175 1.00 33.21 H new ATOM 0 HH12 ARG A 3 -6.311 2.350 -5.966 1.00 33.21 H new ATOM 0 HH21 ARG A 3 -3.487 0.296 -6.446 1.00 60.33 H new ATOM 0 HH22 ARG A 3 -5.230 0.462 -6.682 1.00 60.33 H new ATOM 50 N TYR A 4 0.256 3.721 -8.602 1.00 35.34 N ATOM 51 CA TYR A 4 0.739 4.076 -9.930 1.00 54.45 C ATOM 52 C TYR A 4 -0.086 5.215 -10.523 1.00 71.34 C ATOM 53 O TYR A 4 -0.933 5.799 -9.848 1.00 53.21 O ATOM 54 CB TYR A 4 0.689 2.860 -10.856 1.00 62.15 C ATOM 55 CG TYR A 4 -0.691 2.258 -10.993 1.00 12.24 C ATOM 56 CD1 TYR A 4 -1.131 1.274 -10.116 1.00 64.41 C ATOM 57 CD2 TYR A 4 -1.556 2.673 -11.998 1.00 4.20 C ATOM 58 CE1 TYR A 4 -2.391 0.720 -10.237 1.00 3.31 C ATOM 59 CE2 TYR A 4 -2.818 2.127 -12.125 1.00 62.44 C ATOM 60 CZ TYR A 4 -3.231 1.150 -11.243 1.00 3.53 C ATOM 61 OH TYR A 4 -4.487 0.603 -11.367 1.00 62.52 O ATOM 0 H TYR A 4 -0.580 3.136 -8.600 1.00 35.34 H new ATOM 0 HA TYR A 4 1.772 4.410 -9.836 1.00 54.45 H new ATOM 0 HB2 TYR A 4 1.049 3.151 -11.843 1.00 62.15 H new ATOM 0 HB3 TYR A 4 1.372 2.099 -10.479 1.00 62.15 H new ATOM 0 HD1 TYR A 4 -0.477 0.936 -9.326 1.00 64.41 H new ATOM 0 HD2 TYR A 4 -1.236 3.436 -12.692 1.00 4.20 H new ATOM 0 HE1 TYR A 4 -2.716 -0.045 -9.548 1.00 3.31 H new ATOM 0 HE2 TYR A 4 -3.478 2.463 -12.911 1.00 62.44 H new ATOM 0 HH TYR A 4 -4.951 1.017 -12.125 1.00 62.52 H new ATOM 71 N TRP A 5 0.168 5.523 -11.790 1.00 20.21 N ATOM 72 CA TRP A 5 -0.551 6.591 -12.476 1.00 22.24 C ATOM 73 C TRP A 5 -2.057 6.427 -12.309 1.00 15.23 C ATOM 74 O TRP A 5 -2.593 5.329 -12.461 1.00 34.41 O ATOM 75 CB TRP A 5 -0.188 6.605 -13.961 1.00 54.25 C ATOM 76 CG TRP A 5 -0.486 7.912 -14.633 1.00 33.41 C ATOM 77 CD1 TRP A 5 -0.152 9.158 -14.186 1.00 32.05 C ATOM 78 CD2 TRP A 5 -1.180 8.100 -15.871 1.00 11.20 C ATOM 79 NE1 TRP A 5 -0.597 10.110 -15.071 1.00 4.10 N ATOM 80 CE2 TRP A 5 -1.230 9.487 -16.114 1.00 24.12 C ATOM 81 CE3 TRP A 5 -1.762 7.233 -16.799 1.00 75.11 C ATOM 82 CZ2 TRP A 5 -1.839 10.023 -17.245 1.00 33.01 C ATOM 83 CZ3 TRP A 5 -2.368 7.767 -17.921 1.00 65.50 C ATOM 84 CH2 TRP A 5 -2.402 9.151 -18.137 1.00 24.42 C ATOM 0 H TRP A 5 0.866 5.049 -12.363 1.00 20.21 H new ATOM 0 HA TRP A 5 -0.256 7.540 -12.029 1.00 22.24 H new ATOM 0 HB2 TRP A 5 0.873 6.382 -14.070 1.00 54.25 H new ATOM 0 HB3 TRP A 5 -0.735 5.810 -14.469 1.00 54.25 H new ATOM 0 HD1 TRP A 5 0.383 9.365 -13.271 1.00 32.05 H new ATOM 0 HE1 TRP A 5 -0.476 11.118 -14.968 1.00 4.10 H new ATOM 0 HE3 TRP A 5 -1.739 6.165 -16.643 1.00 75.11 H new ATOM 0 HZ2 TRP A 5 -1.866 11.090 -17.413 1.00 33.01 H new ATOM 0 HZ3 TRP A 5 -2.823 7.106 -18.644 1.00 65.50 H new ATOM 0 HH2 TRP A 5 -2.882 9.537 -19.024 1.00 24.42 H new ATOM 95 N LEU A 6 -2.736 7.525 -11.995 1.00 52.34 N ATOM 96 CA LEU A 6 -4.183 7.503 -11.808 1.00 42.32 C ATOM 97 C LEU A 6 -4.578 6.492 -10.737 1.00 61.53 C ATOM 98 O LEU A 6 -5.701 5.989 -10.728 1.00 22.13 O ATOM 99 CB LEU A 6 -4.882 7.167 -13.126 1.00 54.23 C ATOM 100 CG LEU A 6 -4.346 7.876 -14.370 1.00 54.45 C ATOM 101 CD1 LEU A 6 -5.261 7.632 -15.560 1.00 75.43 C ATOM 102 CD2 LEU A 6 -4.194 9.368 -14.110 1.00 73.03 C ATOM 0 H LEU A 6 -2.308 8.442 -11.865 1.00 52.34 H new ATOM 0 HA LEU A 6 -4.498 8.494 -11.480 1.00 42.32 H new ATOM 0 HB2 LEU A 6 -4.812 6.091 -13.287 1.00 54.23 H new ATOM 0 HB3 LEU A 6 -5.941 7.406 -13.024 1.00 54.23 H new ATOM 0 HG LEU A 6 -3.363 7.466 -14.603 1.00 54.45 H new ATOM 0 HD11 LEU A 6 -4.863 8.144 -16.436 1.00 75.43 H new ATOM 0 HD12 LEU A 6 -5.319 6.562 -15.761 1.00 75.43 H new ATOM 0 HD13 LEU A 6 -6.257 8.014 -15.337 1.00 75.43 H new ATOM 0 HD21 LEU A 6 -3.811 9.856 -15.006 1.00 73.03 H new ATOM 0 HD22 LEU A 6 -5.164 9.793 -13.851 1.00 73.03 H new ATOM 0 HD23 LEU A 6 -3.498 9.525 -13.286 1.00 73.03 H new ATOM 114 N GLY A 7 -3.647 6.199 -9.834 1.00 63.23 N ATOM 115 CA GLY A 7 -3.918 5.250 -8.770 1.00 44.11 C ATOM 116 C GLY A 7 -4.869 5.804 -7.728 1.00 75.34 C ATOM 117 O GLY A 7 -5.711 5.079 -7.199 1.00 10.21 O ATOM 0 H GLY A 7 -2.710 6.602 -9.820 1.00 63.23 H new ATOM 0 HA2 GLY A 7 -4.341 4.341 -9.197 1.00 44.11 H new ATOM 0 HA3 GLY A 7 -2.981 4.970 -8.290 1.00 44.11 H new ATOM 121 N GLY A 8 -4.735 7.093 -7.432 1.00 35.12 N ATOM 122 CA GLY A 8 -5.596 7.721 -6.446 1.00 61.32 C ATOM 123 C GLY A 8 -4.927 7.851 -5.092 1.00 15.10 C ATOM 124 O GLY A 8 -5.116 7.008 -4.214 1.00 53.23 O ATOM 0 H GLY A 8 -4.046 7.714 -7.857 1.00 35.12 H new ATOM 0 HA2 GLY A 8 -5.888 8.710 -6.800 1.00 61.32 H new ATOM 0 HA3 GLY A 8 -6.510 7.137 -6.342 1.00 61.32 H new ATOM 128 N CYS A 9 -4.142 8.909 -4.921 1.00 11.20 N ATOM 129 CA CYS A 9 -3.441 9.147 -3.665 1.00 61.31 C ATOM 130 C CYS A 9 -4.377 9.758 -2.627 1.00 30.05 C ATOM 131 O CYS A 9 -5.584 9.856 -2.845 1.00 54.03 O ATOM 132 CB CYS A 9 -2.242 10.069 -3.893 1.00 1.42 C ATOM 133 SG CYS A 9 -2.692 11.792 -4.279 1.00 20.21 S ATOM 0 H CYS A 9 -3.975 9.616 -5.637 1.00 11.20 H new ATOM 0 HA CYS A 9 -3.086 8.188 -3.288 1.00 61.31 H new ATOM 0 HB2 CYS A 9 -1.615 10.059 -3.001 1.00 1.42 H new ATOM 0 HB3 CYS A 9 -1.641 9.670 -4.710 1.00 1.42 H new ATOM 138 N SER A 10 -3.811 10.168 -1.496 1.00 22.21 N ATOM 139 CA SER A 10 -4.594 10.766 -0.422 1.00 15.33 C ATOM 140 C SER A 10 -3.711 11.617 0.486 1.00 32.32 C ATOM 141 O SER A 10 -2.553 11.886 0.169 1.00 52.24 O ATOM 142 CB SER A 10 -5.290 9.678 0.398 1.00 21.03 C ATOM 143 OG SER A 10 -6.685 9.912 0.476 1.00 35.51 O ATOM 0 H SER A 10 -2.812 10.097 -1.300 1.00 22.21 H new ATOM 0 HA SER A 10 -5.349 11.410 -0.872 1.00 15.33 H new ATOM 0 HB2 SER A 10 -5.106 8.704 -0.055 1.00 21.03 H new ATOM 0 HB3 SER A 10 -4.866 9.648 1.402 1.00 21.03 H new ATOM 0 HG SER A 10 -7.107 9.202 1.004 1.00 35.51 H new ATOM 149 N ALA A 11 -4.267 12.036 1.618 1.00 54.41 N ATOM 150 CA ALA A 11 -3.531 12.854 2.574 1.00 50.44 C ATOM 151 C ALA A 11 -2.491 12.025 3.320 1.00 74.02 C ATOM 152 O ALA A 11 -1.522 12.562 3.854 1.00 61.31 O ATOM 153 CB ALA A 11 -4.490 13.510 3.556 1.00 1.30 C ATOM 0 H ALA A 11 -5.225 11.822 1.895 1.00 54.41 H new ATOM 0 HA ALA A 11 -3.007 13.633 2.020 1.00 50.44 H new ATOM 0 HB1 ALA A 11 -3.927 14.118 4.264 1.00 1.30 H new ATOM 0 HB2 ALA A 11 -5.191 14.143 3.012 1.00 1.30 H new ATOM 0 HB3 ALA A 11 -5.040 12.740 4.097 1.00 1.30 H new ATOM 159 N GLY A 12 -2.701 10.712 3.353 1.00 41.30 N ATOM 160 CA GLY A 12 -1.774 9.830 4.037 1.00 3.22 C ATOM 161 C GLY A 12 -1.263 8.719 3.142 1.00 32.51 C ATOM 162 O GLY A 12 -0.785 7.694 3.627 1.00 21.41 O ATOM 0 H GLY A 12 -3.496 10.244 2.918 1.00 41.30 H new ATOM 0 HA2 GLY A 12 -0.930 10.412 4.407 1.00 3.22 H new ATOM 0 HA3 GLY A 12 -2.266 9.394 4.907 1.00 3.22 H new ATOM 166 N GLN A 13 -1.367 8.921 1.833 1.00 65.25 N ATOM 167 CA GLN A 13 -0.913 7.925 0.868 1.00 13.43 C ATOM 168 C GLN A 13 0.336 8.406 0.136 1.00 34.54 C ATOM 169 O GLN A 13 0.790 9.533 0.334 1.00 53.10 O ATOM 170 CB GLN A 13 -2.023 7.618 -0.139 1.00 42.20 C ATOM 171 CG GLN A 13 -2.794 6.347 0.175 1.00 75.32 C ATOM 172 CD GLN A 13 -3.700 5.918 -0.963 1.00 14.04 C ATOM 173 OE1 GLN A 13 -4.890 5.669 -0.764 1.00 41.01 O ATOM 174 NE2 GLN A 13 -3.142 5.830 -2.164 1.00 25.21 N ATOM 0 H GLN A 13 -1.761 9.764 1.416 1.00 65.25 H new ATOM 0 HA GLN A 13 -0.664 7.014 1.413 1.00 13.43 H new ATOM 0 HB2 GLN A 13 -2.718 8.457 -0.168 1.00 42.20 H new ATOM 0 HB3 GLN A 13 -1.586 7.532 -1.134 1.00 42.20 H new ATOM 0 HG2 GLN A 13 -2.090 5.545 0.396 1.00 75.32 H new ATOM 0 HG3 GLN A 13 -3.393 6.502 1.072 1.00 75.32 H new ATOM 0 HE21 GLN A 13 -2.152 6.046 -2.284 1.00 25.21 H new ATOM 0 HE22 GLN A 13 -3.703 5.547 -2.967 1.00 25.21 H new ATOM 183 N THR A 14 0.888 7.542 -0.710 1.00 41.24 N ATOM 184 CA THR A 14 2.085 7.877 -1.471 1.00 4.33 C ATOM 185 C THR A 14 1.975 7.393 -2.912 1.00 21.11 C ATOM 186 O THR A 14 1.086 6.610 -3.248 1.00 64.50 O ATOM 187 CB THR A 14 3.347 7.267 -0.831 1.00 35.50 C ATOM 188 OG1 THR A 14 3.167 7.143 0.584 1.00 2.23 O ATOM 189 CG2 THR A 14 4.569 8.124 -1.119 1.00 43.25 C ATOM 0 H THR A 14 0.525 6.605 -0.885 1.00 41.24 H new ATOM 0 HA THR A 14 2.171 8.964 -1.462 1.00 4.33 H new ATOM 0 HB THR A 14 3.506 6.280 -1.265 1.00 35.50 H new ATOM 0 HG1 THR A 14 3.973 6.753 0.983 1.00 2.23 H new ATOM 0 HG21 THR A 14 5.447 7.673 -0.657 1.00 43.25 H new ATOM 0 HG22 THR A 14 4.720 8.192 -2.196 1.00 43.25 H new ATOM 0 HG23 THR A 14 4.417 9.123 -0.711 1.00 43.25 H new ATOM 197 N CYS A 15 2.883 7.863 -3.760 1.00 63.13 N ATOM 198 CA CYS A 15 2.889 7.478 -5.166 1.00 73.44 C ATOM 199 C CYS A 15 4.237 6.884 -5.563 1.00 25.15 C ATOM 200 O CYS A 15 5.288 7.352 -5.122 1.00 71.01 O ATOM 201 CB CYS A 15 2.572 8.686 -6.049 1.00 41.42 C ATOM 202 SG CYS A 15 0.910 9.385 -5.786 1.00 23.43 S ATOM 0 H CYS A 15 3.625 8.512 -3.498 1.00 63.13 H new ATOM 0 HA CYS A 15 2.121 6.719 -5.311 1.00 73.44 H new ATOM 0 HB2 CYS A 15 3.314 9.462 -5.864 1.00 41.42 H new ATOM 0 HB3 CYS A 15 2.670 8.394 -7.095 1.00 41.42 H new ATOM 207 N CYS A 16 4.201 5.850 -6.397 1.00 14.50 N ATOM 208 CA CYS A 16 5.418 5.192 -6.853 1.00 63.44 C ATOM 209 C CYS A 16 6.390 6.202 -7.457 1.00 32.20 C ATOM 210 O CYS A 16 6.066 7.380 -7.605 1.00 13.31 O ATOM 211 CB CYS A 16 5.083 4.111 -7.884 1.00 2.33 C ATOM 212 SG CYS A 16 4.110 2.724 -7.216 1.00 60.52 S ATOM 0 H CYS A 16 3.340 5.450 -6.771 1.00 14.50 H new ATOM 0 HA CYS A 16 5.894 4.727 -5.990 1.00 63.44 H new ATOM 0 HB2 CYS A 16 4.530 4.566 -8.706 1.00 2.33 H new ATOM 0 HB3 CYS A 16 6.012 3.722 -8.302 1.00 2.33 H new ATOM 217 N LYS A 17 7.583 5.732 -7.804 1.00 61.24 N ATOM 218 CA LYS A 17 8.603 6.592 -8.394 1.00 33.45 C ATOM 219 C LYS A 17 8.118 7.185 -9.713 1.00 23.04 C ATOM 220 O LYS A 17 7.232 6.632 -10.365 1.00 40.41 O ATOM 221 CB LYS A 17 9.895 5.804 -8.621 1.00 32.55 C ATOM 222 CG LYS A 17 11.128 6.681 -8.748 1.00 21.14 C ATOM 223 CD LYS A 17 12.192 6.298 -7.733 1.00 21.32 C ATOM 224 CE LYS A 17 13.177 7.433 -7.503 1.00 4.24 C ATOM 225 NZ LYS A 17 13.763 7.927 -8.780 1.00 24.44 N ATOM 0 H LYS A 17 7.868 4.760 -7.687 1.00 61.24 H new ATOM 0 HA LYS A 17 8.800 7.409 -7.700 1.00 33.45 H new ATOM 0 HB2 LYS A 17 10.037 5.109 -7.793 1.00 32.55 H new ATOM 0 HB3 LYS A 17 9.791 5.205 -9.526 1.00 32.55 H new ATOM 0 HG2 LYS A 17 11.536 6.593 -9.755 1.00 21.14 H new ATOM 0 HG3 LYS A 17 10.849 7.725 -8.607 1.00 21.14 H new ATOM 0 HD2 LYS A 17 11.717 6.031 -6.789 1.00 21.32 H new ATOM 0 HD3 LYS A 17 12.728 5.415 -8.081 1.00 21.32 H new ATOM 0 HE2 LYS A 17 12.672 8.254 -6.994 1.00 4.24 H new ATOM 0 HE3 LYS A 17 13.976 7.092 -6.845 1.00 4.24 H new ATOM 0 HZ1 LYS A 17 14.569 8.551 -8.574 1.00 24.44 H new ATOM 0 HZ2 LYS A 17 14.087 7.119 -9.349 1.00 24.44 H new ATOM 0 HZ3 LYS A 17 13.042 8.457 -9.311 1.00 24.44 H new ATOM 239 N HIS A 18 8.706 8.312 -10.101 1.00 1.45 N ATOM 240 CA HIS A 18 8.335 8.979 -11.344 1.00 4.34 C ATOM 241 C HIS A 18 6.876 9.423 -11.308 1.00 1.13 C ATOM 242 O HIS A 18 6.259 9.649 -12.350 1.00 2.13 O ATOM 243 CB HIS A 18 8.569 8.050 -12.535 1.00 72.10 C ATOM 244 CG HIS A 18 9.869 8.293 -13.238 1.00 73.52 C ATOM 245 ND1 HIS A 18 9.961 8.505 -14.598 1.00 12.45 N ATOM 246 CD2 HIS A 18 11.134 8.357 -12.762 1.00 42.13 C ATOM 247 CE1 HIS A 18 11.227 8.689 -14.927 1.00 73.35 C ATOM 248 NE2 HIS A 18 11.959 8.604 -13.832 1.00 24.02 N ATOM 0 H HIS A 18 9.441 8.782 -9.573 1.00 1.45 H new ATOM 0 HA HIS A 18 8.962 9.864 -11.454 1.00 4.34 H new ATOM 0 HB2 HIS A 18 8.540 7.016 -12.190 1.00 72.10 H new ATOM 0 HB3 HIS A 18 7.752 8.172 -13.246 1.00 72.10 H new ATOM 0 HD2 HIS A 18 11.438 8.236 -11.733 1.00 42.13 H new ATOM 0 HE1 HIS A 18 11.600 8.877 -15.923 1.00 73.35 H new ATOM 0 HE2 HIS A 18 12.973 8.705 -13.788 1.00 24.02 H new ATOM 256 N LEU A 19 6.329 9.545 -10.103 1.00 45.22 N ATOM 257 CA LEU A 19 4.942 9.961 -9.931 1.00 52.43 C ATOM 258 C LEU A 19 4.795 10.880 -8.723 1.00 14.23 C ATOM 259 O LEU A 19 5.622 10.863 -7.812 1.00 24.44 O ATOM 260 CB LEU A 19 4.038 8.738 -9.769 1.00 62.21 C ATOM 261 CG LEU A 19 4.040 7.743 -10.930 1.00 44.14 C ATOM 262 CD1 LEU A 19 3.772 6.334 -10.426 1.00 61.54 C ATOM 263 CD2 LEU A 19 3.010 8.142 -11.977 1.00 2.53 C ATOM 0 H LEU A 19 6.825 9.362 -9.231 1.00 45.22 H new ATOM 0 HA LEU A 19 4.641 10.512 -10.822 1.00 52.43 H new ATOM 0 HB2 LEU A 19 4.335 8.209 -8.863 1.00 62.21 H new ATOM 0 HB3 LEU A 19 3.016 9.084 -9.615 1.00 62.21 H new ATOM 0 HG LEU A 19 5.026 7.759 -11.395 1.00 44.14 H new ATOM 0 HD11 LEU A 19 3.777 5.640 -11.266 1.00 61.54 H new ATOM 0 HD12 LEU A 19 4.547 6.048 -9.715 1.00 61.54 H new ATOM 0 HD13 LEU A 19 2.799 6.302 -9.935 1.00 61.54 H new ATOM 0 HD21 LEU A 19 3.026 7.422 -12.796 1.00 2.53 H new ATOM 0 HD22 LEU A 19 2.018 8.156 -11.525 1.00 2.53 H new ATOM 0 HD23 LEU A 19 3.247 9.134 -12.361 1.00 2.53 H new ATOM 275 N VAL A 20 3.734 11.681 -8.721 1.00 11.44 N ATOM 276 CA VAL A 20 3.476 12.605 -7.623 1.00 12.25 C ATOM 277 C VAL A 20 1.994 12.632 -7.264 1.00 3.31 C ATOM 278 O VAL A 20 1.131 12.565 -8.139 1.00 71.33 O ATOM 279 CB VAL A 20 3.935 14.034 -7.971 1.00 74.42 C ATOM 280 CG1 VAL A 20 5.452 14.106 -8.038 1.00 65.34 C ATOM 281 CG2 VAL A 20 3.312 14.487 -9.283 1.00 45.22 C ATOM 0 H VAL A 20 3.039 11.709 -9.467 1.00 11.44 H new ATOM 0 HA VAL A 20 4.048 12.246 -6.767 1.00 12.25 H new ATOM 0 HB VAL A 20 3.599 14.708 -7.183 1.00 74.42 H new ATOM 0 HG11 VAL A 20 5.757 15.123 -8.285 1.00 65.34 H new ATOM 0 HG12 VAL A 20 5.873 13.825 -7.072 1.00 65.34 H new ATOM 0 HG13 VAL A 20 5.815 13.422 -8.805 1.00 65.34 H new ATOM 0 HG21 VAL A 20 3.646 15.498 -9.514 1.00 45.22 H new ATOM 0 HG22 VAL A 20 3.617 13.812 -10.083 1.00 45.22 H new ATOM 0 HG23 VAL A 20 2.226 14.476 -9.193 1.00 45.22 H new ATOM 291 N CYS A 21 1.706 12.732 -5.971 1.00 1.24 N ATOM 292 CA CYS A 21 0.329 12.769 -5.494 1.00 73.42 C ATOM 293 C CYS A 21 -0.352 14.073 -5.898 1.00 74.14 C ATOM 294 O CYS A 21 -0.213 15.093 -5.224 1.00 43.21 O ATOM 295 CB CYS A 21 0.289 12.610 -3.973 1.00 32.20 C ATOM 296 SG CYS A 21 -1.361 12.858 -3.243 1.00 14.25 S ATOM 0 H CYS A 21 2.409 12.789 -5.234 1.00 1.24 H new ATOM 0 HA CYS A 21 -0.210 11.940 -5.953 1.00 73.42 H new ATOM 0 HB2 CYS A 21 0.643 11.612 -3.713 1.00 32.20 H new ATOM 0 HB3 CYS A 21 0.983 13.321 -3.526 1.00 32.20 H new ATOM 301 N SER A 22 -1.090 14.031 -7.003 1.00 50.14 N ATOM 302 CA SER A 22 -1.790 15.210 -7.500 1.00 73.31 C ATOM 303 C SER A 22 -3.008 15.523 -6.635 1.00 62.25 C ATOM 304 O SER A 22 -4.073 14.930 -6.806 1.00 71.04 O ATOM 305 CB SER A 22 -2.223 14.998 -8.952 1.00 62.12 C ATOM 306 OG SER A 22 -2.460 16.236 -9.599 1.00 50.04 O ATOM 0 H SER A 22 -1.219 13.194 -7.571 1.00 50.14 H new ATOM 0 HA SER A 22 -1.105 16.056 -7.453 1.00 73.31 H new ATOM 0 HB2 SER A 22 -1.451 14.446 -9.488 1.00 62.12 H new ATOM 0 HB3 SER A 22 -3.127 14.390 -8.980 1.00 62.12 H new ATOM 0 HG SER A 22 -2.263 16.149 -10.555 1.00 50.04 H new ATOM 312 N ARG A 23 -2.841 16.458 -5.707 1.00 11.54 N ATOM 313 CA ARG A 23 -3.925 16.850 -4.814 1.00 1.33 C ATOM 314 C ARG A 23 -5.068 17.491 -5.595 1.00 51.41 C ATOM 315 O ARG A 23 -6.204 17.543 -5.123 1.00 22.23 O ATOM 316 CB ARG A 23 -3.412 17.823 -3.750 1.00 63.30 C ATOM 317 CG ARG A 23 -2.471 17.182 -2.742 1.00 52.24 C ATOM 318 CD ARG A 23 -2.607 17.821 -1.369 1.00 73.11 C ATOM 319 NE ARG A 23 -3.762 17.306 -0.638 1.00 54.53 N ATOM 320 CZ ARG A 23 -4.305 17.922 0.406 1.00 2.05 C ATOM 321 NH1 ARG A 23 -3.800 19.068 0.840 1.00 4.53 N ATOM 322 NH2 ARG A 23 -5.355 17.391 1.019 1.00 31.02 N ATOM 0 H ARG A 23 -1.966 16.959 -5.553 1.00 11.54 H new ATOM 0 HA ARG A 23 -4.301 15.952 -4.324 1.00 1.33 H new ATOM 0 HB2 ARG A 23 -2.897 18.648 -4.242 1.00 63.30 H new ATOM 0 HB3 ARG A 23 -4.263 18.250 -3.220 1.00 63.30 H new ATOM 0 HG2 ARG A 23 -2.684 16.115 -2.671 1.00 52.24 H new ATOM 0 HG3 ARG A 23 -1.443 17.279 -3.090 1.00 52.24 H new ATOM 0 HD2 ARG A 23 -1.701 17.636 -0.792 1.00 73.11 H new ATOM 0 HD3 ARG A 23 -2.700 18.901 -1.479 1.00 73.11 H new ATOM 0 HE ARG A 23 -4.174 16.425 -0.946 1.00 54.53 H new ATOM 0 HH11 ARG A 23 -2.992 19.479 0.372 1.00 4.53 H new ATOM 0 HH12 ARG A 23 -4.219 19.539 1.642 1.00 4.53 H new ATOM 0 HH21 ARG A 23 -5.746 16.509 0.689 1.00 31.02 H new ATOM 0 HH22 ARG A 23 -5.771 17.865 1.821 1.00 31.02 H new ATOM 336 N ARG A 24 -4.759 17.979 -6.792 1.00 53.12 N ATOM 337 CA ARG A 24 -5.760 18.618 -7.638 1.00 50.31 C ATOM 338 C ARG A 24 -6.513 17.582 -8.468 1.00 4.22 C ATOM 339 O ARG A 24 -7.741 17.512 -8.427 1.00 54.32 O ATOM 340 CB ARG A 24 -5.099 19.644 -8.561 1.00 21.22 C ATOM 341 CG ARG A 24 -4.790 20.967 -7.879 1.00 25.51 C ATOM 342 CD ARG A 24 -6.044 21.806 -7.696 1.00 53.02 C ATOM 343 NE ARG A 24 -5.777 23.232 -7.861 1.00 53.32 N ATOM 344 CZ ARG A 24 -5.119 23.965 -6.970 1.00 31.33 C ATOM 345 NH1 ARG A 24 -4.663 23.408 -5.856 1.00 62.23 N ATOM 346 NH2 ARG A 24 -4.916 25.257 -7.191 1.00 44.12 N ATOM 0 H ARG A 24 -3.824 17.944 -7.198 1.00 53.12 H new ATOM 0 HA ARG A 24 -6.474 19.128 -6.991 1.00 50.31 H new ATOM 0 HB2 ARG A 24 -4.174 19.223 -8.955 1.00 21.22 H new ATOM 0 HB3 ARG A 24 -5.753 19.828 -9.413 1.00 21.22 H new ATOM 0 HG2 ARG A 24 -4.332 20.779 -6.908 1.00 25.51 H new ATOM 0 HG3 ARG A 24 -4.063 21.522 -8.472 1.00 25.51 H new ATOM 0 HD2 ARG A 24 -6.798 21.493 -8.418 1.00 53.02 H new ATOM 0 HD3 ARG A 24 -6.458 21.627 -6.704 1.00 53.02 H new ATOM 0 HE ARG A 24 -6.114 23.691 -8.707 1.00 53.32 H new ATOM 0 HH11 ARG A 24 -4.817 22.415 -5.682 1.00 62.23 H new ATOM 0 HH12 ARG A 24 -4.158 23.973 -5.173 1.00 62.23 H new ATOM 0 HH21 ARG A 24 -5.265 25.689 -8.046 1.00 44.12 H new ATOM 0 HH22 ARG A 24 -4.410 25.818 -6.506 1.00 44.12 H new ATOM 360 N HIS A 25 -5.767 16.779 -9.220 1.00 41.34 N ATOM 361 CA HIS A 25 -6.363 15.747 -10.060 1.00 75.41 C ATOM 362 C HIS A 25 -7.032 14.672 -9.207 1.00 43.15 C ATOM 363 O HIS A 25 -8.014 14.058 -9.622 1.00 41.42 O ATOM 364 CB HIS A 25 -5.301 15.113 -10.959 1.00 1.33 C ATOM 365 CG HIS A 25 -5.018 15.903 -12.200 1.00 33.42 C ATOM 366 ND1 HIS A 25 -5.672 15.687 -13.394 1.00 74.43 N ATOM 367 CD2 HIS A 25 -4.147 16.913 -12.427 1.00 41.11 C ATOM 368 CE1 HIS A 25 -5.214 16.529 -14.303 1.00 75.11 C ATOM 369 NE2 HIS A 25 -4.288 17.285 -13.742 1.00 31.44 N ATOM 0 H HIS A 25 -4.749 16.823 -9.265 1.00 41.34 H new ATOM 0 HA HIS A 25 -7.123 16.216 -10.685 1.00 75.41 H new ATOM 0 HB2 HIS A 25 -4.377 15.000 -10.392 1.00 1.33 H new ATOM 0 HB3 HIS A 25 -5.627 14.112 -11.242 1.00 1.33 H new ATOM 0 HD1 HIS A 25 -6.396 14.986 -13.551 1.00 74.43 H new ATOM 0 HD2 HIS A 25 -3.467 17.346 -11.708 1.00 41.11 H new ATOM 0 HE1 HIS A 25 -5.541 16.589 -15.330 1.00 75.11 H new ATOM 377 N GLY A 26 -6.491 14.450 -8.013 1.00 71.32 N ATOM 378 CA GLY A 26 -7.047 13.449 -7.122 1.00 34.41 C ATOM 379 C GLY A 26 -6.434 12.079 -7.334 1.00 22.25 C ATOM 380 O GLY A 26 -6.984 11.070 -6.892 1.00 10.13 O ATOM 0 H GLY A 26 -5.678 14.945 -7.647 1.00 71.32 H new ATOM 0 HA2 GLY A 26 -6.889 13.759 -6.089 1.00 34.41 H new ATOM 0 HA3 GLY A 26 -8.125 13.389 -7.275 1.00 34.41 H new ATOM 384 N TRP A 27 -5.293 12.042 -8.012 1.00 42.10 N ATOM 385 CA TRP A 27 -4.605 10.785 -8.283 1.00 30.31 C ATOM 386 C TRP A 27 -3.138 11.028 -8.620 1.00 11.24 C ATOM 387 O TRP A 27 -2.743 12.149 -8.944 1.00 22.44 O ATOM 388 CB TRP A 27 -5.289 10.043 -9.433 1.00 3.13 C ATOM 389 CG TRP A 27 -5.310 10.822 -10.713 1.00 10.42 C ATOM 390 CD1 TRP A 27 -4.229 11.255 -11.427 1.00 14.31 C ATOM 391 CD2 TRP A 27 -6.469 11.263 -11.429 1.00 31.41 C ATOM 392 NE1 TRP A 27 -4.647 11.938 -12.544 1.00 2.22 N ATOM 393 CE2 TRP A 27 -6.016 11.956 -12.568 1.00 73.15 C ATOM 394 CE3 TRP A 27 -7.845 11.137 -11.220 1.00 20.13 C ATOM 395 CZ2 TRP A 27 -6.892 12.521 -13.492 1.00 65.12 C ATOM 396 CZ3 TRP A 27 -8.712 11.698 -12.137 1.00 53.52 C ATOM 397 CH2 TRP A 27 -8.233 12.383 -13.262 1.00 74.33 C ATOM 0 H TRP A 27 -4.824 12.868 -8.384 1.00 42.10 H new ATOM 0 HA TRP A 27 -4.655 10.172 -7.383 1.00 30.31 H new ATOM 0 HB2 TRP A 27 -4.776 9.096 -9.601 1.00 3.13 H new ATOM 0 HB3 TRP A 27 -6.313 9.805 -9.144 1.00 3.13 H new ATOM 0 HD1 TRP A 27 -3.198 11.086 -11.154 1.00 14.31 H new ATOM 0 HE1 TRP A 27 -4.036 12.363 -13.242 1.00 2.22 H new ATOM 0 HE3 TRP A 27 -8.224 10.610 -10.357 1.00 20.13 H new ATOM 0 HZ2 TRP A 27 -6.525 13.049 -14.359 1.00 65.12 H new ATOM 0 HZ3 TRP A 27 -9.777 11.607 -11.985 1.00 53.52 H new ATOM 0 HH2 TRP A 27 -8.937 12.810 -13.961 1.00 74.33 H new ATOM 408 N CYS A 28 -2.334 9.973 -8.541 1.00 74.13 N ATOM 409 CA CYS A 28 -0.910 10.072 -8.838 1.00 34.14 C ATOM 410 C CYS A 28 -0.683 10.417 -10.306 1.00 51.45 C ATOM 411 O CYS A 28 -1.183 9.735 -11.201 1.00 14.03 O ATOM 412 CB CYS A 28 -0.205 8.758 -8.496 1.00 45.12 C ATOM 413 SG CYS A 28 -0.406 8.234 -6.763 1.00 52.32 S ATOM 0 H CYS A 28 -2.645 9.039 -8.274 1.00 74.13 H new ATOM 0 HA CYS A 28 -0.491 10.872 -8.227 1.00 34.14 H new ATOM 0 HB2 CYS A 28 -0.587 7.973 -9.148 1.00 45.12 H new ATOM 0 HB3 CYS A 28 0.858 8.862 -8.712 1.00 45.12 H new ATOM 418 N VAL A 29 0.076 11.482 -10.548 1.00 35.02 N ATOM 419 CA VAL A 29 0.371 11.918 -11.907 1.00 72.04 C ATOM 420 C VAL A 29 1.858 11.785 -12.216 1.00 52.14 C ATOM 421 O VAL A 29 2.686 11.702 -11.309 1.00 15.20 O ATOM 422 CB VAL A 29 -0.061 13.379 -12.135 1.00 21.14 C ATOM 423 CG1 VAL A 29 -1.577 13.500 -12.097 1.00 23.12 C ATOM 424 CG2 VAL A 29 0.581 14.291 -11.100 1.00 31.32 C ATOM 0 H VAL A 29 0.497 12.058 -9.820 1.00 35.02 H new ATOM 0 HA VAL A 29 -0.196 11.271 -12.577 1.00 72.04 H new ATOM 0 HB VAL A 29 0.279 13.691 -13.122 1.00 21.14 H new ATOM 0 HG11 VAL A 29 -1.863 14.539 -12.260 1.00 23.12 H new ATOM 0 HG12 VAL A 29 -2.011 12.877 -12.879 1.00 23.12 H new ATOM 0 HG13 VAL A 29 -1.944 13.171 -11.125 1.00 23.12 H new ATOM 0 HG21 VAL A 29 0.265 15.319 -11.276 1.00 31.32 H new ATOM 0 HG22 VAL A 29 0.272 13.982 -10.101 1.00 31.32 H new ATOM 0 HG23 VAL A 29 1.666 14.226 -11.181 1.00 31.32 H new ATOM 434 N TRP A 30 2.190 11.766 -13.502 1.00 75.11 N ATOM 435 CA TRP A 30 3.578 11.644 -13.931 1.00 61.53 C ATOM 436 C TRP A 30 4.421 12.787 -13.379 1.00 5.23 C ATOM 437 O TRP A 30 4.187 13.953 -13.697 1.00 4.22 O ATOM 438 CB TRP A 30 3.662 11.624 -15.458 1.00 74.54 C ATOM 439 CG TRP A 30 3.121 10.365 -16.066 1.00 61.34 C ATOM 440 CD1 TRP A 30 2.170 10.268 -17.042 1.00 44.41 C ATOM 441 CD2 TRP A 30 3.499 9.023 -15.737 1.00 55.43 C ATOM 442 NE1 TRP A 30 1.934 8.948 -17.339 1.00 61.24 N ATOM 443 CE2 TRP A 30 2.737 8.164 -16.553 1.00 52.23 C ATOM 444 CE3 TRP A 30 4.407 8.465 -14.835 1.00 20.45 C ATOM 445 CZ2 TRP A 30 2.857 6.779 -16.491 1.00 33.54 C ATOM 446 CZ3 TRP A 30 4.525 7.089 -14.773 1.00 54.13 C ATOM 447 CH2 TRP A 30 3.754 6.259 -15.598 1.00 33.44 C ATOM 0 H TRP A 30 1.517 11.834 -14.265 1.00 75.11 H new ATOM 0 HA TRP A 30 3.971 10.706 -13.540 1.00 61.53 H new ATOM 0 HB2 TRP A 30 3.112 12.477 -15.856 1.00 74.54 H new ATOM 0 HB3 TRP A 30 4.702 11.747 -15.759 1.00 74.54 H new ATOM 0 HD1 TRP A 30 1.676 11.106 -17.511 1.00 44.41 H new ATOM 0 HE1 TRP A 30 1.269 8.607 -18.033 1.00 61.24 H new ATOM 0 HE3 TRP A 30 5.007 9.097 -14.197 1.00 20.45 H new ATOM 0 HZ2 TRP A 30 2.263 6.137 -17.125 1.00 33.54 H new ATOM 0 HZ3 TRP A 30 5.223 6.646 -14.077 1.00 54.13 H new ATOM 0 HH2 TRP A 30 3.870 5.188 -15.528 1.00 33.44 H new ATOM 458 N ASP A 31 5.403 12.446 -12.550 1.00 54.44 N ATOM 459 CA ASP A 31 6.282 13.446 -11.955 1.00 31.44 C ATOM 460 C ASP A 31 7.247 14.009 -12.993 1.00 61.41 C ATOM 461 O ASP A 31 8.013 13.269 -13.609 1.00 73.34 O ATOM 462 CB ASP A 31 7.064 12.838 -10.790 1.00 25.44 C ATOM 463 CG ASP A 31 7.921 13.861 -10.071 1.00 5.10 C ATOM 464 OD1 ASP A 31 7.748 15.069 -10.334 1.00 41.22 O ATOM 465 OD2 ASP A 31 8.766 13.454 -9.246 1.00 23.10 O ATOM 0 H ASP A 31 5.610 11.486 -12.275 1.00 54.44 H new ATOM 0 HA ASP A 31 5.663 14.262 -11.582 1.00 31.44 H new ATOM 0 HB2 ASP A 31 6.366 12.391 -10.082 1.00 25.44 H new ATOM 0 HB3 ASP A 31 7.699 12.034 -11.163 1.00 25.44 H new ATOM 470 N GLY A 32 7.204 15.324 -13.182 1.00 53.14 N ATOM 471 CA GLY A 32 8.078 15.964 -14.148 1.00 21.21 C ATOM 472 C GLY A 32 7.329 16.459 -15.369 1.00 43.32 C ATOM 473 O GLY A 32 7.828 17.305 -16.113 1.00 0.04 O ATOM 0 H GLY A 32 6.579 15.958 -12.683 1.00 53.14 H new ATOM 0 HA2 GLY A 32 8.587 16.803 -13.673 1.00 21.21 H new ATOM 0 HA3 GLY A 32 8.848 15.259 -14.459 1.00 21.21 H new ATOM 477 N THR A 33 6.128 15.931 -15.580 1.00 33.24 N ATOM 478 CA THR A 33 5.310 16.322 -16.721 1.00 32.03 C ATOM 479 C THR A 33 4.049 17.051 -16.270 1.00 21.54 C ATOM 480 O THR A 33 3.589 17.983 -16.929 1.00 60.22 O ATOM 481 CB THR A 33 4.908 15.101 -17.569 1.00 34.43 C ATOM 482 OG1 THR A 33 3.900 14.343 -16.890 1.00 12.14 O ATOM 483 CG2 THR A 33 6.113 14.215 -17.848 1.00 13.20 C ATOM 0 H THR A 33 5.700 15.231 -14.975 1.00 33.24 H new ATOM 0 HA THR A 33 5.916 16.993 -17.329 1.00 32.03 H new ATOM 0 HB THR A 33 4.513 15.461 -18.519 1.00 34.43 H new ATOM 0 HG1 THR A 33 4.151 14.235 -15.949 1.00 12.14 H new ATOM 0 HG21 THR A 33 5.804 13.359 -18.448 1.00 13.20 H new ATOM 0 HG22 THR A 33 6.867 14.786 -18.391 1.00 13.20 H new ATOM 0 HG23 THR A 33 6.533 13.864 -16.905 1.00 13.20 H new