USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 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 160:sc= -0.105 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.207 K(o=0.1,f=-0.87) USER MOD Single : A 1 GLU N :NH3+ -151:sc=0.000557 (180deg=0) 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= -2.06 K(o=-2.1,f=-0.14) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.193 -0.063 0.029 1.00 3.10 N ATOM 2 CA GLU A 1 2.104 0.032 -1.106 1.00 72.10 C ATOM 3 C GLU A 1 1.866 1.320 -1.888 1.00 54.34 C ATOM 4 O GLU A 1 0.852 1.994 -1.703 1.00 53.13 O ATOM 5 CB GLU A 1 1.932 -1.177 -2.028 1.00 42.13 C ATOM 6 CG GLU A 1 3.247 -1.794 -2.473 1.00 62.44 C ATOM 7 CD GLU A 1 3.055 -2.918 -3.474 1.00 2.24 C ATOM 8 OE1 GLU A 1 2.672 -2.626 -4.626 1.00 31.20 O ATOM 9 OE2 GLU A 1 3.288 -4.088 -3.105 1.00 13.24 O ATOM 0 H1 GLU A 1 1.641 -0.614 0.789 1.00 3.10 H new ATOM 0 H2 GLU A 1 0.972 0.892 0.378 1.00 3.10 H new ATOM 0 H3 GLU A 1 0.315 -0.534 -0.269 1.00 3.10 H new ATOM 0 HA GLU A 1 3.124 0.044 -0.721 1.00 72.10 H new ATOM 0 HB2 GLU A 1 1.340 -1.934 -1.514 1.00 42.13 H new ATOM 0 HB3 GLU A 1 1.366 -0.874 -2.909 1.00 42.13 H new ATOM 0 HG2 GLU A 1 3.875 -1.021 -2.916 1.00 62.44 H new ATOM 0 HG3 GLU A 1 3.778 -2.176 -1.601 1.00 62.44 H new ATOM 16 N CYS A 2 2.808 1.657 -2.763 1.00 54.01 N ATOM 17 CA CYS A 2 2.703 2.864 -3.574 1.00 12.23 C ATOM 18 C CYS A 2 1.723 2.662 -4.726 1.00 42.22 C ATOM 19 O CYS A 2 1.566 1.552 -5.233 1.00 62.55 O ATOM 20 CB CYS A 2 4.077 3.257 -4.120 1.00 55.45 C ATOM 21 SG CYS A 2 4.692 2.163 -5.440 1.00 45.12 S ATOM 0 H CYS A 2 3.653 1.111 -2.928 1.00 54.01 H new ATOM 0 HA CYS A 2 2.329 3.667 -2.939 1.00 12.23 H new ATOM 0 HB2 CYS A 2 4.026 4.277 -4.502 1.00 55.45 H new ATOM 0 HB3 CYS A 2 4.795 3.259 -3.300 1.00 55.45 H new ATOM 26 N ARG A 3 1.067 3.744 -5.134 1.00 63.43 N ATOM 27 CA ARG A 3 0.103 3.685 -6.226 1.00 15.52 C ATOM 28 C ARG A 3 0.736 4.144 -7.536 1.00 53.41 C ATOM 29 O ARG A 3 1.731 4.869 -7.536 1.00 23.20 O ATOM 30 CB ARG A 3 -1.116 4.553 -5.905 1.00 20.14 C ATOM 31 CG ARG A 3 -1.780 4.204 -4.583 1.00 14.12 C ATOM 32 CD ARG A 3 -3.229 3.785 -4.781 1.00 23.31 C ATOM 33 NE ARG A 3 -3.339 2.529 -5.518 1.00 61.21 N ATOM 34 CZ ARG A 3 -3.084 1.339 -4.985 1.00 43.12 C ATOM 35 NH1 ARG A 3 -2.706 1.244 -3.718 1.00 30.12 N ATOM 36 NH2 ARG A 3 -3.207 0.241 -5.720 1.00 44.34 N ATOM 0 H ARG A 3 1.186 4.671 -4.725 1.00 63.43 H new ATOM 0 HA ARG A 3 -0.216 2.649 -6.340 1.00 15.52 H new ATOM 0 HB2 ARG A 3 -0.811 5.599 -5.884 1.00 20.14 H new ATOM 0 HB3 ARG A 3 -1.847 4.450 -6.707 1.00 20.14 H new ATOM 0 HG2 ARG A 3 -1.229 3.397 -4.100 1.00 14.12 H new ATOM 0 HG3 ARG A 3 -1.737 5.064 -3.915 1.00 14.12 H new ATOM 0 HD2 ARG A 3 -3.712 3.679 -3.810 1.00 23.31 H new ATOM 0 HD3 ARG A 3 -3.763 4.569 -5.318 1.00 23.31 H new ATOM 0 HE ARG A 3 -3.627 2.567 -6.496 1.00 61.21 H new ATOM 0 HH11 ARG A 3 -2.610 2.086 -3.150 1.00 30.12 H new ATOM 0 HH12 ARG A 3 -2.511 0.329 -3.311 1.00 30.12 H new ATOM 0 HH21 ARG A 3 -3.498 0.310 -6.695 1.00 44.34 H new ATOM 0 HH22 ARG A 3 -3.011 -0.672 -5.310 1.00 44.34 H new ATOM 50 N TYR A 4 0.152 3.717 -8.650 1.00 42.43 N ATOM 51 CA TYR A 4 0.661 4.082 -9.967 1.00 72.34 C ATOM 52 C TYR A 4 -0.158 5.218 -10.572 1.00 42.22 C ATOM 53 O TYR A 4 -1.023 5.794 -9.913 1.00 33.24 O ATOM 54 CB TYR A 4 0.637 2.869 -10.900 1.00 3.24 C ATOM 55 CG TYR A 4 -0.736 2.257 -11.063 1.00 3.42 C ATOM 56 CD1 TYR A 4 -1.179 1.259 -10.204 1.00 14.21 C ATOM 57 CD2 TYR A 4 -1.589 2.676 -12.076 1.00 42.41 C ATOM 58 CE1 TYR A 4 -2.433 0.697 -10.350 1.00 23.35 C ATOM 59 CE2 TYR A 4 -2.844 2.121 -12.228 1.00 73.33 C ATOM 60 CZ TYR A 4 -3.262 1.131 -11.363 1.00 4.12 C ATOM 61 OH TYR A 4 -4.511 0.574 -11.512 1.00 20.00 O ATOM 0 H TYR A 4 -0.674 3.118 -8.668 1.00 42.43 H new ATOM 0 HA TYR A 4 1.690 4.422 -9.849 1.00 72.34 H new ATOM 0 HB2 TYR A 4 1.011 3.167 -11.879 1.00 3.24 H new ATOM 0 HB3 TYR A 4 1.320 2.112 -10.515 1.00 3.24 H new ATOM 0 HD1 TYR A 4 -0.533 0.917 -9.409 1.00 14.21 H new ATOM 0 HD2 TYR A 4 -1.265 3.449 -12.757 1.00 42.41 H new ATOM 0 HE1 TYR A 4 -2.762 -0.078 -9.674 1.00 23.35 H new ATOM 0 HE2 TYR A 4 -3.495 2.460 -13.020 1.00 73.33 H new ATOM 0 HH TYR A 4 -4.967 0.992 -12.272 1.00 20.00 H new ATOM 71 N TRP A 5 0.122 5.535 -11.831 1.00 62.22 N ATOM 72 CA TRP A 5 -0.588 6.602 -12.527 1.00 10.02 C ATOM 73 C TRP A 5 -2.097 6.429 -12.394 1.00 21.52 C ATOM 74 O TRP A 5 -2.623 5.328 -12.565 1.00 62.15 O ATOM 75 CB TRP A 5 -0.193 6.627 -14.004 1.00 72.33 C ATOM 76 CG TRP A 5 -0.483 7.935 -14.675 1.00 12.31 C ATOM 77 CD1 TRP A 5 -0.168 9.181 -14.212 1.00 33.01 C ATOM 78 CD2 TRP A 5 -1.148 8.127 -15.928 1.00 43.25 C ATOM 79 NE1 TRP A 5 -0.597 10.136 -15.102 1.00 72.32 N ATOM 80 CE2 TRP A 5 -1.200 9.515 -16.164 1.00 13.11 C ATOM 81 CE3 TRP A 5 -1.702 7.262 -16.876 1.00 25.02 C ATOM 82 CZ2 TRP A 5 -1.786 10.054 -17.306 1.00 44.24 C ATOM 83 CZ3 TRP A 5 -2.282 7.799 -18.009 1.00 34.30 C ATOM 84 CH2 TRP A 5 -2.320 9.184 -18.217 1.00 72.11 C ATOM 0 H TRP A 5 0.836 5.068 -12.391 1.00 62.22 H new ATOM 0 HA TRP A 5 -0.308 7.550 -12.068 1.00 10.02 H new ATOM 0 HB2 TRP A 5 0.872 6.410 -14.092 1.00 72.33 H new ATOM 0 HB3 TRP A 5 -0.724 5.832 -14.528 1.00 72.33 H new ATOM 0 HD1 TRP A 5 0.343 9.385 -13.283 1.00 33.01 H new ATOM 0 HE1 TRP A 5 -0.485 11.144 -14.990 1.00 72.32 H new ATOM 0 HE3 TRP A 5 -1.677 6.193 -16.725 1.00 25.02 H new ATOM 0 HZ2 TRP A 5 -1.818 11.121 -17.467 1.00 44.24 H new ATOM 0 HZ3 TRP A 5 -2.714 7.140 -18.747 1.00 34.30 H new ATOM 0 HH2 TRP A 5 -2.780 9.572 -19.114 1.00 72.11 H new ATOM 95 N LEU A 6 -2.789 7.520 -12.088 1.00 1.34 N ATOM 96 CA LEU A 6 -4.239 7.488 -11.932 1.00 10.50 C ATOM 97 C LEU A 6 -4.651 6.464 -10.880 1.00 34.01 C ATOM 98 O LEU A 6 -5.770 5.953 -10.901 1.00 54.12 O ATOM 99 CB LEU A 6 -4.908 7.162 -13.268 1.00 71.22 C ATOM 100 CG LEU A 6 -4.351 7.888 -14.493 1.00 52.30 C ATOM 101 CD1 LEU A 6 -5.232 7.639 -15.708 1.00 23.03 C ATOM 102 CD2 LEU A 6 -4.228 9.380 -14.218 1.00 73.12 C ATOM 0 H LEU A 6 -2.370 8.438 -11.943 1.00 1.34 H new ATOM 0 HA LEU A 6 -4.566 8.473 -11.600 1.00 10.50 H new ATOM 0 HB2 LEU A 6 -4.828 6.089 -13.439 1.00 71.22 H new ATOM 0 HB3 LEU A 6 -5.970 7.393 -13.186 1.00 71.22 H new ATOM 0 HG LEU A 6 -3.357 7.494 -14.704 1.00 52.30 H new ATOM 0 HD11 LEU A 6 -4.820 8.164 -16.570 1.00 23.03 H new ATOM 0 HD12 LEU A 6 -5.269 6.570 -15.918 1.00 23.03 H new ATOM 0 HD13 LEU A 6 -6.239 8.005 -15.508 1.00 23.03 H new ATOM 0 HD21 LEU A 6 -3.830 9.881 -15.100 1.00 73.12 H new ATOM 0 HD22 LEU A 6 -5.210 9.788 -13.981 1.00 73.12 H new ATOM 0 HD23 LEU A 6 -3.555 9.540 -13.375 1.00 73.12 H new ATOM 114 N GLY A 7 -3.739 6.170 -9.958 1.00 74.31 N ATOM 115 CA GLY A 7 -4.028 5.209 -8.909 1.00 41.22 C ATOM 116 C GLY A 7 -5.015 5.743 -7.890 1.00 23.12 C ATOM 117 O GLY A 7 -5.914 5.027 -7.452 1.00 30.30 O ATOM 0 H GLY A 7 -2.806 6.580 -9.919 1.00 74.31 H new ATOM 0 HA2 GLY A 7 -4.428 4.298 -9.355 1.00 41.22 H new ATOM 0 HA3 GLY A 7 -3.101 4.937 -8.404 1.00 41.22 H new ATOM 121 N GLY A 8 -4.845 7.006 -7.509 1.00 74.41 N ATOM 122 CA GLY A 8 -5.735 7.613 -6.536 1.00 62.41 C ATOM 123 C GLY A 8 -5.095 7.744 -5.168 1.00 44.34 C ATOM 124 O GLY A 8 -5.286 6.893 -4.300 1.00 74.51 O ATOM 0 H GLY A 8 -4.108 7.619 -7.857 1.00 74.41 H new ATOM 0 HA2 GLY A 8 -6.036 8.599 -6.889 1.00 62.41 H new ATOM 0 HA3 GLY A 8 -6.642 7.014 -6.454 1.00 62.41 H new ATOM 128 N CYS A 9 -4.330 8.814 -4.975 1.00 70.13 N ATOM 129 CA CYS A 9 -3.657 9.054 -3.705 1.00 20.04 C ATOM 130 C CYS A 9 -4.630 9.614 -2.671 1.00 41.10 C ATOM 131 O CYS A 9 -5.837 9.671 -2.906 1.00 61.32 O ATOM 132 CB CYS A 9 -2.488 10.022 -3.898 1.00 21.13 C ATOM 133 SG CYS A 9 -2.992 11.734 -4.264 1.00 75.53 S ATOM 0 H CYS A 9 -4.161 9.529 -5.683 1.00 70.13 H new ATOM 0 HA CYS A 9 -3.274 8.101 -3.340 1.00 20.04 H new ATOM 0 HB2 CYS A 9 -1.876 10.020 -2.996 1.00 21.13 H new ATOM 0 HB3 CYS A 9 -1.859 9.658 -4.711 1.00 21.13 H new ATOM 138 N SER A 10 -4.095 10.027 -1.526 1.00 55.02 N ATOM 139 CA SER A 10 -4.916 10.579 -0.455 1.00 11.51 C ATOM 140 C SER A 10 -4.078 11.448 0.479 1.00 71.52 C ATOM 141 O SER A 10 -2.926 11.764 0.183 1.00 73.11 O ATOM 142 CB SER A 10 -5.583 9.454 0.338 1.00 25.41 C ATOM 143 OG SER A 10 -6.965 9.707 0.520 1.00 3.15 O ATOM 0 H SER A 10 -3.097 9.990 -1.317 1.00 55.02 H new ATOM 0 HA SER A 10 -5.688 11.201 -0.907 1.00 11.51 H new ATOM 0 HB2 SER A 10 -5.450 8.507 -0.186 1.00 25.41 H new ATOM 0 HB3 SER A 10 -5.098 9.352 1.309 1.00 25.41 H new ATOM 0 HG SER A 10 -7.368 8.972 1.028 1.00 3.15 H new ATOM 149 N ALA A 11 -4.666 11.829 1.608 1.00 2.21 N ATOM 150 CA ALA A 11 -3.974 12.659 2.587 1.00 70.32 C ATOM 151 C ALA A 11 -2.911 11.858 3.332 1.00 50.24 C ATOM 152 O ALA A 11 -1.965 12.423 3.879 1.00 32.24 O ATOM 153 CB ALA A 11 -4.970 13.258 3.568 1.00 1.54 C ATOM 0 H ALA A 11 -5.620 11.576 1.868 1.00 2.21 H new ATOM 0 HA ALA A 11 -3.475 13.468 2.054 1.00 70.32 H new ATOM 0 HB1 ALA A 11 -4.440 13.875 4.293 1.00 1.54 H new ATOM 0 HB2 ALA A 11 -5.690 13.872 3.026 1.00 1.54 H new ATOM 0 HB3 ALA A 11 -5.495 12.457 4.088 1.00 1.54 H new ATOM 159 N GLY A 12 -3.074 10.539 3.348 1.00 23.41 N ATOM 160 CA GLY A 12 -2.121 9.682 4.029 1.00 3.25 C ATOM 161 C GLY A 12 -1.580 8.587 3.132 1.00 42.25 C ATOM 162 O GLY A 12 -1.083 7.570 3.614 1.00 43.10 O ATOM 0 H GLY A 12 -3.849 10.048 2.902 1.00 23.41 H new ATOM 0 HA2 GLY A 12 -1.293 10.287 4.398 1.00 3.25 H new ATOM 0 HA3 GLY A 12 -2.599 9.231 4.899 1.00 3.25 H new ATOM 166 N GLN A 13 -1.678 8.795 1.822 1.00 13.05 N ATOM 167 CA GLN A 13 -1.197 7.815 0.856 1.00 42.53 C ATOM 168 C GLN A 13 0.052 8.323 0.142 1.00 53.30 C ATOM 169 O GLN A 13 0.483 9.457 0.353 1.00 50.42 O ATOM 170 CB GLN A 13 -2.289 7.497 -0.167 1.00 12.04 C ATOM 171 CG GLN A 13 -3.037 6.206 0.124 1.00 11.04 C ATOM 172 CD GLN A 13 -3.933 5.780 -1.022 1.00 31.53 C ATOM 173 OE1 GLN A 13 -5.117 5.503 -0.829 1.00 74.23 O ATOM 174 NE2 GLN A 13 -3.371 5.724 -2.224 1.00 13.24 N ATOM 0 H GLN A 13 -2.086 9.633 1.406 1.00 13.05 H new ATOM 0 HA GLN A 13 -0.940 6.905 1.397 1.00 42.53 H new ATOM 0 HB2 GLN A 13 -3.001 8.322 -0.194 1.00 12.04 H new ATOM 0 HB3 GLN A 13 -1.839 7.431 -1.158 1.00 12.04 H new ATOM 0 HG2 GLN A 13 -2.318 5.413 0.332 1.00 11.04 H new ATOM 0 HG3 GLN A 13 -3.640 6.334 1.023 1.00 11.04 H new ATOM 0 HE21 GLN A 13 -2.386 5.962 -2.338 1.00 13.24 H new ATOM 0 HE22 GLN A 13 -3.925 5.443 -3.033 1.00 13.24 H new ATOM 183 N THR A 14 0.630 7.476 -0.704 1.00 54.32 N ATOM 184 CA THR A 14 1.829 7.838 -1.448 1.00 44.31 C ATOM 185 C THR A 14 1.745 7.361 -2.893 1.00 65.33 C ATOM 186 O THR A 14 0.876 6.563 -3.245 1.00 20.33 O ATOM 187 CB THR A 14 3.094 7.247 -0.797 1.00 10.43 C ATOM 188 OG1 THR A 14 2.900 7.112 0.616 1.00 50.04 O ATOM 189 CG2 THR A 14 4.304 8.130 -1.065 1.00 72.32 C ATOM 0 H THR A 14 0.286 6.534 -0.891 1.00 54.32 H new ATOM 0 HA THR A 14 1.895 8.926 -1.431 1.00 44.31 H new ATOM 0 HB THR A 14 3.276 6.265 -1.234 1.00 10.43 H new ATOM 0 HG1 THR A 14 3.708 6.734 1.022 1.00 50.04 H new ATOM 0 HG21 THR A 14 5.185 7.692 -0.596 1.00 72.32 H new ATOM 0 HG22 THR A 14 4.467 8.208 -2.140 1.00 72.32 H new ATOM 0 HG23 THR A 14 4.128 9.123 -0.652 1.00 72.32 H new ATOM 197 N CYS A 15 2.655 7.853 -3.728 1.00 14.00 N ATOM 198 CA CYS A 15 2.684 7.477 -5.136 1.00 61.51 C ATOM 199 C CYS A 15 4.045 6.899 -5.516 1.00 55.34 C ATOM 200 O CYS A 15 5.084 7.376 -5.059 1.00 54.21 O ATOM 201 CB CYS A 15 2.368 8.687 -6.016 1.00 55.41 C ATOM 202 SG CYS A 15 0.706 9.385 -5.751 1.00 75.34 S ATOM 0 H CYS A 15 3.382 8.513 -3.453 1.00 14.00 H new ATOM 0 HA CYS A 15 1.925 6.712 -5.298 1.00 61.51 H new ATOM 0 HB2 CYS A 15 3.110 9.463 -5.829 1.00 55.41 H new ATOM 0 HB3 CYS A 15 2.466 8.398 -7.062 1.00 55.41 H new ATOM 207 N CYS A 16 4.030 5.870 -6.356 1.00 62.25 N ATOM 208 CA CYS A 16 5.261 5.226 -6.799 1.00 42.32 C ATOM 209 C CYS A 16 6.227 6.249 -7.391 1.00 60.32 C ATOM 210 O CYS A 16 5.893 7.425 -7.534 1.00 51.14 O ATOM 211 CB CYS A 16 4.951 4.143 -7.834 1.00 22.42 C ATOM 212 SG CYS A 16 3.965 2.755 -7.185 1.00 14.52 S ATOM 0 H CYS A 16 3.179 5.464 -6.744 1.00 62.25 H new ATOM 0 HA CYS A 16 5.733 4.765 -5.931 1.00 42.32 H new ATOM 0 HB2 CYS A 16 4.416 4.596 -8.669 1.00 22.42 H new ATOM 0 HB3 CYS A 16 5.889 3.754 -8.230 1.00 22.42 H new ATOM 217 N LYS A 17 7.427 5.792 -7.734 1.00 34.30 N ATOM 218 CA LYS A 17 8.442 6.664 -8.312 1.00 12.20 C ATOM 219 C LYS A 17 7.962 7.256 -9.633 1.00 41.24 C ATOM 220 O LYS A 17 7.086 6.697 -10.294 1.00 41.01 O ATOM 221 CB LYS A 17 9.744 5.891 -8.530 1.00 61.34 C ATOM 222 CG LYS A 17 10.965 6.783 -8.676 1.00 55.11 C ATOM 223 CD LYS A 17 12.192 6.158 -8.036 1.00 24.41 C ATOM 224 CE LYS A 17 13.146 7.218 -7.506 1.00 32.40 C ATOM 225 NZ LYS A 17 13.492 6.987 -6.076 1.00 41.21 N ATOM 0 H LYS A 17 7.720 4.822 -7.621 1.00 34.30 H new ATOM 0 HA LYS A 17 8.625 7.480 -7.613 1.00 12.20 H new ATOM 0 HB2 LYS A 17 9.899 5.213 -7.691 1.00 61.34 H new ATOM 0 HB3 LYS A 17 9.646 5.275 -9.424 1.00 61.34 H new ATOM 0 HG2 LYS A 17 11.158 6.966 -9.733 1.00 55.11 H new ATOM 0 HG3 LYS A 17 10.767 7.751 -8.216 1.00 55.11 H new ATOM 0 HD2 LYS A 17 11.885 5.503 -7.221 1.00 24.41 H new ATOM 0 HD3 LYS A 17 12.708 5.536 -8.767 1.00 24.41 H new ATOM 0 HE2 LYS A 17 14.057 7.219 -8.105 1.00 32.40 H new ATOM 0 HE3 LYS A 17 12.692 8.203 -7.615 1.00 32.40 H new ATOM 0 HZ1 LYS A 17 14.144 7.730 -5.752 1.00 41.21 H new ATOM 0 HZ2 LYS A 17 12.626 7.011 -5.501 1.00 41.21 H new ATOM 0 HZ3 LYS A 17 13.949 6.058 -5.975 1.00 41.21 H new ATOM 239 N HIS A 18 8.542 8.390 -10.014 1.00 43.00 N ATOM 240 CA HIS A 18 8.175 9.057 -11.258 1.00 70.43 C ATOM 241 C HIS A 18 6.711 9.486 -11.233 1.00 3.42 C ATOM 242 O HIS A 18 6.098 9.700 -12.279 1.00 73.13 O ATOM 243 CB HIS A 18 8.426 8.132 -12.450 1.00 45.41 C ATOM 244 CG HIS A 18 9.730 8.388 -13.142 1.00 2.04 C ATOM 245 ND1 HIS A 18 9.838 8.559 -14.506 1.00 32.23 N ATOM 246 CD2 HIS A 18 10.986 8.503 -12.649 1.00 52.33 C ATOM 247 CE1 HIS A 18 11.103 8.766 -14.823 1.00 4.43 C ATOM 248 NE2 HIS A 18 11.821 8.738 -13.714 1.00 33.00 N ATOM 0 H HIS A 18 9.268 8.866 -9.479 1.00 43.00 H new ATOM 0 HA HIS A 18 8.795 9.948 -11.361 1.00 70.43 H new ATOM 0 HB2 HIS A 18 8.402 7.097 -12.108 1.00 45.41 H new ATOM 0 HB3 HIS A 18 7.614 8.249 -13.168 1.00 45.41 H new ATOM 0 HD2 HIS A 18 11.277 8.425 -11.612 1.00 52.33 H new ATOM 0 HE1 HIS A 18 11.486 8.930 -15.819 1.00 4.43 H new ATOM 0 HE2 HIS A 18 12.831 8.869 -13.658 1.00 33.00 H new ATOM 256 N LEU A 19 6.157 9.611 -10.032 1.00 22.11 N ATOM 257 CA LEU A 19 4.765 10.015 -9.870 1.00 32.42 C ATOM 258 C LEU A 19 4.601 10.934 -8.664 1.00 23.14 C ATOM 259 O LEU A 19 5.457 10.974 -7.779 1.00 70.54 O ATOM 260 CB LEU A 19 3.871 8.783 -9.712 1.00 2.23 C ATOM 261 CG LEU A 19 3.880 7.794 -10.877 1.00 71.54 C ATOM 262 CD1 LEU A 19 3.657 6.375 -10.375 1.00 53.53 C ATOM 263 CD2 LEU A 19 2.822 8.170 -11.905 1.00 3.23 C ATOM 0 H LEU A 19 6.651 9.438 -9.156 1.00 22.11 H new ATOM 0 HA LEU A 19 4.465 10.562 -10.764 1.00 32.42 H new ATOM 0 HB2 LEU A 19 4.174 8.253 -8.809 1.00 2.23 H new ATOM 0 HB3 LEU A 19 2.846 9.120 -9.556 1.00 2.23 H new ATOM 0 HG LEU A 19 4.857 7.838 -11.358 1.00 71.54 H new ATOM 0 HD11 LEU A 19 3.667 5.685 -11.219 1.00 53.53 H new ATOM 0 HD12 LEU A 19 4.451 6.107 -9.678 1.00 53.53 H new ATOM 0 HD13 LEU A 19 2.694 6.315 -9.868 1.00 53.53 H new ATOM 0 HD21 LEU A 19 2.843 7.455 -12.727 1.00 3.23 H new ATOM 0 HD22 LEU A 19 1.838 8.155 -11.436 1.00 3.23 H new ATOM 0 HD23 LEU A 19 3.026 9.170 -12.288 1.00 3.23 H new ATOM 275 N VAL A 20 3.495 11.671 -8.633 1.00 62.50 N ATOM 276 CA VAL A 20 3.217 12.587 -7.534 1.00 2.13 C ATOM 277 C VAL A 20 1.730 12.607 -7.197 1.00 65.40 C ATOM 278 O VAL A 20 0.880 12.531 -8.085 1.00 25.22 O ATOM 279 CB VAL A 20 3.676 14.019 -7.867 1.00 54.25 C ATOM 280 CG1 VAL A 20 5.193 14.119 -7.820 1.00 53.12 C ATOM 281 CG2 VAL A 20 3.147 14.443 -9.229 1.00 43.54 C ATOM 0 H VAL A 20 2.777 11.651 -9.357 1.00 62.50 H new ATOM 0 HA VAL A 20 3.777 12.225 -6.672 1.00 2.13 H new ATOM 0 HB VAL A 20 3.269 14.697 -7.117 1.00 54.25 H new ATOM 0 HG11 VAL A 20 5.498 15.138 -8.058 1.00 53.12 H new ATOM 0 HG12 VAL A 20 5.544 13.859 -6.821 1.00 53.12 H new ATOM 0 HG13 VAL A 20 5.626 13.432 -8.547 1.00 53.12 H new ATOM 0 HG21 VAL A 20 3.480 15.457 -9.449 1.00 43.54 H new ATOM 0 HG22 VAL A 20 3.524 13.763 -9.993 1.00 43.54 H new ATOM 0 HG23 VAL A 20 2.057 14.413 -9.222 1.00 43.54 H new ATOM 291 N CYS A 21 1.423 12.709 -5.908 1.00 54.25 N ATOM 292 CA CYS A 21 0.038 12.739 -5.453 1.00 2.05 C ATOM 293 C CYS A 21 -0.644 14.039 -5.870 1.00 31.41 C ATOM 294 O CYS A 21 -0.529 15.058 -5.190 1.00 43.54 O ATOM 295 CB CYS A 21 -0.023 12.583 -3.932 1.00 13.53 C ATOM 296 SG CYS A 21 -1.685 12.828 -3.226 1.00 22.31 S ATOM 0 H CYS A 21 2.114 12.772 -5.161 1.00 54.25 H new ATOM 0 HA CYS A 21 -0.490 11.907 -5.919 1.00 2.05 H new ATOM 0 HB2 CYS A 21 0.330 11.587 -3.665 1.00 13.53 H new ATOM 0 HB3 CYS A 21 0.663 13.297 -3.476 1.00 13.53 H new ATOM 301 N SER A 22 -1.355 13.993 -6.992 1.00 13.21 N ATOM 302 CA SER A 22 -2.054 15.167 -7.502 1.00 44.14 C ATOM 303 C SER A 22 -3.309 15.452 -6.683 1.00 24.22 C ATOM 304 O SER A 22 -4.340 14.803 -6.861 1.00 2.31 O ATOM 305 CB SER A 22 -2.426 14.966 -8.973 1.00 4.23 C ATOM 306 OG SER A 22 -2.635 16.209 -9.620 1.00 50.22 O ATOM 0 H SER A 22 -1.462 13.156 -7.565 1.00 13.21 H new ATOM 0 HA SER A 22 -1.384 16.023 -7.417 1.00 44.14 H new ATOM 0 HB2 SER A 22 -1.633 14.417 -9.480 1.00 4.23 H new ATOM 0 HB3 SER A 22 -3.329 14.359 -9.044 1.00 4.23 H new ATOM 0 HG SER A 22 -2.553 16.091 -10.589 1.00 50.22 H new ATOM 312 N ARG A 23 -3.212 16.426 -5.784 1.00 54.12 N ATOM 313 CA ARG A 23 -4.339 16.797 -4.936 1.00 25.23 C ATOM 314 C ARG A 23 -5.436 17.471 -5.753 1.00 53.41 C ATOM 315 O ARG A 23 -6.588 17.544 -5.324 1.00 61.40 O ATOM 316 CB ARG A 23 -3.875 17.730 -3.816 1.00 12.32 C ATOM 317 CG ARG A 23 -2.931 17.070 -2.824 1.00 15.11 C ATOM 318 CD ARG A 23 -2.696 17.952 -1.607 1.00 72.44 C ATOM 319 NE ARG A 23 -1.502 18.780 -1.754 1.00 72.32 N ATOM 320 CZ ARG A 23 -0.899 19.386 -0.738 1.00 12.50 C ATOM 321 NH1 ARG A 23 -1.376 19.258 0.493 1.00 62.25 N ATOM 322 NH2 ARG A 23 0.183 20.123 -0.952 1.00 4.44 N ATOM 0 H ARG A 23 -2.366 16.972 -5.624 1.00 54.12 H new ATOM 0 HA ARG A 23 -4.746 15.887 -4.496 1.00 25.23 H new ATOM 0 HB2 ARG A 23 -3.378 18.594 -4.257 1.00 12.32 H new ATOM 0 HB3 ARG A 23 -4.748 18.103 -3.281 1.00 12.32 H new ATOM 0 HG2 ARG A 23 -3.346 16.113 -2.507 1.00 15.11 H new ATOM 0 HG3 ARG A 23 -1.979 16.859 -3.311 1.00 15.11 H new ATOM 0 HD2 ARG A 23 -3.564 18.592 -1.450 1.00 72.44 H new ATOM 0 HD3 ARG A 23 -2.597 17.327 -0.720 1.00 72.44 H new ATOM 0 HE ARG A 23 -1.110 18.899 -2.688 1.00 72.32 H new ATOM 0 HH11 ARG A 23 -2.208 18.693 0.661 1.00 62.25 H new ATOM 0 HH12 ARG A 23 -0.911 19.725 1.271 1.00 62.25 H new ATOM 0 HH21 ARG A 23 0.552 20.224 -1.897 1.00 4.44 H new ATOM 0 HH22 ARG A 23 0.646 20.588 -0.171 1.00 4.44 H new ATOM 336 N ARG A 24 -5.071 17.964 -6.932 1.00 41.11 N ATOM 337 CA ARG A 24 -6.024 18.634 -7.809 1.00 1.24 C ATOM 338 C ARG A 24 -6.754 17.625 -8.690 1.00 51.33 C ATOM 339 O ARG A 24 -7.976 17.678 -8.831 1.00 53.23 O ATOM 340 CB ARG A 24 -5.308 19.666 -8.682 1.00 1.44 C ATOM 341 CG ARG A 24 -4.900 20.922 -7.929 1.00 40.42 C ATOM 342 CD ARG A 24 -4.457 22.023 -8.881 1.00 22.32 C ATOM 343 NE ARG A 24 -3.401 22.851 -8.305 1.00 42.45 N ATOM 344 CZ ARG A 24 -2.817 23.853 -8.954 1.00 64.43 C ATOM 345 NH1 ARG A 24 -3.184 24.148 -10.194 1.00 31.25 N ATOM 346 NH2 ARG A 24 -1.863 24.561 -8.363 1.00 40.03 N ATOM 0 H ARG A 24 -4.122 17.912 -7.302 1.00 41.11 H new ATOM 0 HA ARG A 24 -6.758 19.143 -7.185 1.00 1.24 H new ATOM 0 HB2 ARG A 24 -4.419 19.208 -9.116 1.00 1.44 H new ATOM 0 HB3 ARG A 24 -5.960 19.944 -9.510 1.00 1.44 H new ATOM 0 HG2 ARG A 24 -5.737 21.275 -7.327 1.00 40.42 H new ATOM 0 HG3 ARG A 24 -4.089 20.687 -7.240 1.00 40.42 H new ATOM 0 HD2 ARG A 24 -4.102 21.578 -9.811 1.00 22.32 H new ATOM 0 HD3 ARG A 24 -5.312 22.650 -9.134 1.00 22.32 H new ATOM 0 HE ARG A 24 -3.095 22.649 -7.353 1.00 42.45 H new ATOM 0 HH11 ARG A 24 -3.916 23.605 -10.652 1.00 31.25 H new ATOM 0 HH12 ARG A 24 -2.734 24.918 -10.690 1.00 31.25 H new ATOM 0 HH21 ARG A 24 -1.577 24.336 -7.410 1.00 40.03 H new ATOM 0 HH22 ARG A 24 -1.415 25.330 -8.862 1.00 40.03 H new ATOM 360 N HIS A 25 -5.997 16.707 -9.282 1.00 42.23 N ATOM 361 CA HIS A 25 -6.572 15.686 -10.150 1.00 63.25 C ATOM 362 C HIS A 25 -7.249 14.593 -9.329 1.00 54.21 C ATOM 363 O HIS A 25 -8.212 13.972 -9.778 1.00 10.32 O ATOM 364 CB HIS A 25 -5.489 15.074 -11.040 1.00 10.00 C ATOM 365 CG HIS A 25 -5.190 15.885 -12.263 1.00 4.11 C ATOM 366 ND1 HIS A 25 -5.802 15.668 -13.479 1.00 33.31 N ATOM 367 CD2 HIS A 25 -4.337 16.920 -12.452 1.00 74.44 C ATOM 368 CE1 HIS A 25 -5.339 16.532 -14.364 1.00 2.12 C ATOM 369 NE2 HIS A 25 -4.449 17.304 -13.766 1.00 62.41 N ATOM 0 H HIS A 25 -4.984 16.649 -9.176 1.00 42.23 H new ATOM 0 HA HIS A 25 -7.324 16.162 -10.780 1.00 63.25 H new ATOM 0 HB2 HIS A 25 -4.575 14.958 -10.458 1.00 10.00 H new ATOM 0 HB3 HIS A 25 -5.802 14.075 -11.344 1.00 10.00 H new ATOM 0 HD1 HIS A 25 -6.503 14.951 -13.666 1.00 33.31 H new ATOM 0 HD2 HIS A 25 -3.690 17.361 -11.708 1.00 74.44 H new ATOM 0 HE1 HIS A 25 -5.637 16.597 -15.400 1.00 2.12 H new ATOM 377 N GLY A 26 -6.739 14.363 -8.123 1.00 41.20 N ATOM 378 CA GLY A 26 -7.307 13.345 -7.259 1.00 64.10 C ATOM 379 C GLY A 26 -6.670 11.986 -7.469 1.00 24.52 C ATOM 380 O GLY A 26 -7.217 10.965 -7.051 1.00 51.11 O ATOM 0 H GLY A 26 -5.942 14.864 -7.729 1.00 41.20 H new ATOM 0 HA2 GLY A 26 -7.182 13.645 -6.218 1.00 64.10 H new ATOM 0 HA3 GLY A 26 -8.379 13.273 -7.443 1.00 64.10 H new ATOM 384 N TRP A 27 -5.512 11.971 -8.119 1.00 25.14 N ATOM 385 CA TRP A 27 -4.800 10.726 -8.385 1.00 33.43 C ATOM 386 C TRP A 27 -3.329 10.992 -8.682 1.00 22.01 C ATOM 387 O TRP A 27 -2.942 12.119 -8.995 1.00 33.44 O ATOM 388 CB TRP A 27 -5.445 9.987 -9.559 1.00 21.02 C ATOM 389 CG TRP A 27 -5.445 10.779 -10.831 1.00 14.51 C ATOM 390 CD1 TRP A 27 -4.354 11.237 -11.512 1.00 65.20 C ATOM 391 CD2 TRP A 27 -6.592 11.209 -11.572 1.00 53.14 C ATOM 392 NE1 TRP A 27 -4.753 11.925 -12.632 1.00 63.14 N ATOM 393 CE2 TRP A 27 -6.121 11.922 -12.693 1.00 31.54 C ATOM 394 CE3 TRP A 27 -7.971 11.060 -11.400 1.00 60.35 C ATOM 395 CZ2 TRP A 27 -6.981 12.483 -13.633 1.00 61.30 C ATOM 396 CZ3 TRP A 27 -8.823 11.618 -12.335 1.00 30.55 C ATOM 397 CH2 TRP A 27 -8.326 12.321 -13.440 1.00 0.13 C ATOM 0 H TRP A 27 -5.046 12.807 -8.472 1.00 25.14 H new ATOM 0 HA TRP A 27 -4.863 10.103 -7.493 1.00 33.43 H new ATOM 0 HB2 TRP A 27 -4.915 9.049 -9.724 1.00 21.02 H new ATOM 0 HB3 TRP A 27 -6.472 9.732 -9.298 1.00 21.02 H new ATOM 0 HD1 TRP A 27 -3.328 11.081 -11.214 1.00 65.20 H new ATOM 0 HE1 TRP A 27 -4.131 12.367 -13.309 1.00 63.14 H new ATOM 0 HE3 TRP A 27 -8.364 10.519 -10.552 1.00 60.35 H new ATOM 0 HZ2 TRP A 27 -6.600 13.027 -14.485 1.00 61.30 H new ATOM 0 HZ3 TRP A 27 -9.890 11.510 -12.211 1.00 30.55 H new ATOM 0 HH2 TRP A 27 -9.018 12.743 -14.154 1.00 0.13 H new ATOM 408 N CYS A 28 -2.511 9.949 -8.583 1.00 13.14 N ATOM 409 CA CYS A 28 -1.082 10.070 -8.841 1.00 4.24 C ATOM 410 C CYS A 28 -0.820 10.422 -10.302 1.00 75.34 C ATOM 411 O CYS A 28 -1.286 9.733 -11.211 1.00 1.14 O ATOM 412 CB CYS A 28 -0.365 8.767 -8.482 1.00 72.32 C ATOM 413 SG CYS A 28 -0.601 8.240 -6.754 1.00 65.34 S ATOM 0 H CYS A 28 -2.815 9.010 -8.326 1.00 13.14 H new ATOM 0 HA CYS A 28 -0.693 10.875 -8.217 1.00 4.24 H new ATOM 0 HB2 CYS A 28 -0.719 7.976 -9.143 1.00 72.32 H new ATOM 0 HB3 CYS A 28 0.702 8.888 -8.671 1.00 72.32 H new ATOM 418 N VAL A 29 -0.072 11.498 -10.522 1.00 13.30 N ATOM 419 CA VAL A 29 0.252 11.941 -11.873 1.00 4.14 C ATOM 420 C VAL A 29 1.749 11.832 -12.142 1.00 30.41 C ATOM 421 O VAL A 29 2.551 11.731 -11.214 1.00 21.15 O ATOM 422 CB VAL A 29 -0.196 13.396 -12.109 1.00 65.33 C ATOM 423 CG1 VAL A 29 -1.713 13.496 -12.094 1.00 12.43 C ATOM 424 CG2 VAL A 29 0.419 14.318 -11.068 1.00 10.25 C ATOM 0 H VAL A 29 0.321 12.079 -9.782 1.00 13.30 H new ATOM 0 HA VAL A 29 -0.287 11.287 -12.559 1.00 4.14 H new ATOM 0 HB VAL A 29 0.155 13.712 -13.092 1.00 65.33 H new ATOM 0 HG11 VAL A 29 -2.011 14.531 -12.262 1.00 12.43 H new ATOM 0 HG12 VAL A 29 -2.127 12.866 -12.882 1.00 12.43 H new ATOM 0 HG13 VAL A 29 -2.090 13.162 -11.127 1.00 12.43 H new ATOM 0 HG21 VAL A 29 0.092 15.342 -11.250 1.00 10.25 H new ATOM 0 HG22 VAL A 29 0.101 14.007 -10.073 1.00 10.25 H new ATOM 0 HG23 VAL A 29 1.506 14.267 -11.134 1.00 10.25 H new ATOM 434 N TRP A 30 2.118 11.852 -13.417 1.00 53.55 N ATOM 435 CA TRP A 30 3.519 11.756 -13.809 1.00 63.14 C ATOM 436 C TRP A 30 4.335 12.890 -13.198 1.00 52.13 C ATOM 437 O TRP A 30 3.979 14.062 -13.327 1.00 64.22 O ATOM 438 CB TRP A 30 3.647 11.783 -15.333 1.00 41.03 C ATOM 439 CG TRP A 30 3.063 10.574 -16.000 1.00 0.31 C ATOM 440 CD1 TRP A 30 2.152 10.559 -17.017 1.00 41.43 C ATOM 441 CD2 TRP A 30 3.349 9.205 -15.694 1.00 53.13 C ATOM 442 NE1 TRP A 30 1.854 9.263 -17.363 1.00 2.14 N ATOM 443 CE2 TRP A 30 2.576 8.414 -16.566 1.00 72.44 C ATOM 444 CE3 TRP A 30 4.183 8.571 -14.771 1.00 24.45 C ATOM 445 CZ2 TRP A 30 2.614 7.022 -16.539 1.00 13.11 C ATOM 446 CZ3 TRP A 30 4.220 7.189 -14.744 1.00 53.53 C ATOM 447 CH2 TRP A 30 3.440 6.427 -15.624 1.00 53.42 C ATOM 0 H TRP A 30 1.466 11.934 -14.197 1.00 53.55 H new ATOM 0 HA TRP A 30 3.910 10.810 -13.435 1.00 63.14 H new ATOM 0 HB2 TRP A 30 3.152 12.675 -15.716 1.00 41.03 H new ATOM 0 HB3 TRP A 30 4.701 11.863 -15.601 1.00 41.03 H new ATOM 0 HD1 TRP A 30 1.728 11.437 -17.481 1.00 41.43 H new ATOM 0 HE1 TRP A 30 1.202 8.979 -18.094 1.00 2.14 H new ATOM 0 HE3 TRP A 30 4.789 9.150 -14.090 1.00 24.45 H new ATOM 0 HZ2 TRP A 30 2.013 6.433 -17.216 1.00 13.11 H new ATOM 0 HZ3 TRP A 30 4.861 6.689 -14.033 1.00 53.53 H new ATOM 0 HH2 TRP A 30 3.492 5.349 -15.579 1.00 53.42 H new ATOM 458 N ASP A 31 5.429 12.535 -12.534 1.00 33.14 N ATOM 459 CA ASP A 31 6.295 13.524 -11.903 1.00 65.05 C ATOM 460 C ASP A 31 7.265 14.122 -12.918 1.00 54.44 C ATOM 461 O ASP A 31 8.023 13.403 -13.567 1.00 22.24 O ATOM 462 CB ASP A 31 7.073 12.890 -10.749 1.00 44.22 C ATOM 463 CG ASP A 31 7.909 13.902 -9.990 1.00 30.13 C ATOM 464 OD1 ASP A 31 7.673 15.116 -10.163 1.00 1.23 O ATOM 465 OD2 ASP A 31 8.798 13.479 -9.222 1.00 1.33 O ATOM 0 H ASP A 31 5.737 11.570 -12.419 1.00 33.14 H new ATOM 0 HA ASP A 31 5.667 14.324 -11.511 1.00 65.05 H new ATOM 0 HB2 ASP A 31 6.374 12.412 -10.062 1.00 44.22 H new ATOM 0 HB3 ASP A 31 7.722 12.106 -11.139 1.00 44.22 H new ATOM 470 N GLY A 32 7.232 15.445 -13.051 1.00 65.05 N ATOM 471 CA GLY A 32 8.112 16.118 -13.990 1.00 35.30 C ATOM 472 C GLY A 32 7.351 16.802 -15.108 1.00 51.32 C ATOM 473 O GLY A 32 7.868 17.715 -15.754 1.00 71.41 O ATOM 0 H GLY A 32 6.612 16.062 -12.526 1.00 65.05 H new ATOM 0 HA2 GLY A 32 8.711 16.857 -13.457 1.00 35.30 H new ATOM 0 HA3 GLY A 32 8.806 15.393 -14.417 1.00 35.30 H new ATOM 477 N THR A 33 6.118 16.361 -15.340 1.00 64.04 N ATOM 478 CA THR A 33 5.286 16.935 -16.390 1.00 61.00 C ATOM 479 C THR A 33 3.992 17.502 -15.817 1.00 70.45 C ATOM 480 O THR A 33 3.460 18.491 -16.320 1.00 52.44 O ATOM 481 CB THR A 33 4.943 15.891 -17.469 1.00 31.40 C ATOM 482 OG1 THR A 33 4.236 16.514 -18.547 1.00 41.00 O ATOM 483 CG2 THR A 33 4.100 14.767 -16.886 1.00 35.14 C ATOM 0 H THR A 33 5.674 15.608 -14.814 1.00 64.04 H new ATOM 0 HA THR A 33 5.862 17.740 -16.845 1.00 61.00 H new ATOM 0 HB THR A 33 5.875 15.468 -17.843 1.00 31.40 H new ATOM 0 HG1 THR A 33 4.023 15.844 -19.229 1.00 41.00 H new ATOM 0 HG21 THR A 33 3.870 14.042 -17.667 1.00 35.14 H new ATOM 0 HG22 THR A 33 4.653 14.275 -16.085 1.00 35.14 H new ATOM 0 HG23 THR A 33 3.172 15.177 -16.487 1.00 35.14 H new