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= -0.0997 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.208 K(o=0.11,f=-0.87) USER MOD Single : A 1 GLU N :NH3+ 149:sc= 0.0408 (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= -1.86 K(o=-1.9,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= -1.17 X(o=-1.2,f=-1.3) USER MOD Single : A 33 THR OG1 : rot -51:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.076 -0.504 -0.537 1.00 42.32 N ATOM 2 CA GLU A 1 2.120 -0.266 -1.527 1.00 60.12 C ATOM 3 C GLU A 1 1.898 1.063 -2.244 1.00 21.15 C ATOM 4 O GLU A 1 0.896 1.742 -2.020 1.00 35.00 O ATOM 5 CB GLU A 1 2.157 -1.407 -2.546 1.00 31.20 C ATOM 6 CG GLU A 1 3.372 -2.309 -2.406 1.00 73.11 C ATOM 7 CD GLU A 1 3.364 -3.456 -3.398 1.00 30.12 C ATOM 8 OE1 GLU A 1 2.265 -3.853 -3.838 1.00 41.15 O ATOM 9 OE2 GLU A 1 4.458 -3.957 -3.733 1.00 51.23 O ATOM 0 H1 GLU A 1 0.910 -1.527 -0.446 1.00 42.32 H new ATOM 0 H2 GLU A 1 1.375 -0.119 0.382 1.00 42.32 H new ATOM 0 H3 GLU A 1 0.198 -0.036 -0.839 1.00 42.32 H new ATOM 0 HA GLU A 1 3.076 -0.222 -1.005 1.00 60.12 H new ATOM 0 HB2 GLU A 1 1.254 -2.008 -2.438 1.00 31.20 H new ATOM 0 HB3 GLU A 1 2.142 -0.986 -3.551 1.00 31.20 H new ATOM 0 HG2 GLU A 1 4.277 -1.718 -2.547 1.00 73.11 H new ATOM 0 HG3 GLU A 1 3.408 -2.710 -1.393 1.00 73.11 H new ATOM 16 N CYS A 2 2.841 1.428 -3.105 1.00 42.44 N ATOM 17 CA CYS A 2 2.751 2.676 -3.855 1.00 23.24 C ATOM 18 C CYS A 2 1.763 2.546 -5.010 1.00 43.23 C ATOM 19 O CYS A 2 1.596 1.467 -5.579 1.00 15.21 O ATOM 20 CB CYS A 2 4.128 3.075 -4.389 1.00 24.43 C ATOM 21 SG CYS A 2 4.725 2.032 -5.758 1.00 42.13 S ATOM 0 H CYS A 2 3.677 0.878 -3.301 1.00 42.44 H new ATOM 0 HA CYS A 2 2.392 3.452 -3.179 1.00 23.24 H new ATOM 0 HB2 CYS A 2 4.089 4.111 -4.726 1.00 24.43 H new ATOM 0 HB3 CYS A 2 4.849 3.032 -3.573 1.00 24.43 H new ATOM 26 N ARG A 3 1.112 3.653 -5.352 1.00 4.31 N ATOM 27 CA ARG A 3 0.141 3.664 -6.439 1.00 34.33 C ATOM 28 C ARG A 3 0.776 4.167 -7.731 1.00 41.24 C ATOM 29 O ARG A 3 1.787 4.869 -7.706 1.00 25.13 O ATOM 30 CB ARG A 3 -1.058 4.541 -6.072 1.00 4.15 C ATOM 31 CG ARG A 3 -1.712 4.157 -4.755 1.00 15.54 C ATOM 32 CD ARG A 3 -3.163 3.745 -4.953 1.00 2.41 C ATOM 33 NE ARG A 3 -3.661 2.942 -3.840 1.00 24.23 N ATOM 34 CZ ARG A 3 -4.889 2.439 -3.788 1.00 20.11 C ATOM 35 NH1 ARG A 3 -5.740 2.655 -4.781 1.00 41.34 N ATOM 36 NH2 ARG A 3 -5.268 1.717 -2.741 1.00 12.31 N ATOM 0 H ARG A 3 1.240 4.554 -4.892 1.00 4.31 H new ATOM 0 HA ARG A 3 -0.201 2.641 -6.597 1.00 34.33 H new ATOM 0 HB2 ARG A 3 -0.734 5.580 -6.018 1.00 4.15 H new ATOM 0 HB3 ARG A 3 -1.800 4.479 -6.868 1.00 4.15 H new ATOM 0 HG2 ARG A 3 -1.159 3.336 -4.298 1.00 15.54 H new ATOM 0 HG3 ARG A 3 -1.663 4.998 -4.064 1.00 15.54 H new ATOM 0 HD2 ARG A 3 -3.781 4.636 -5.062 1.00 2.41 H new ATOM 0 HD3 ARG A 3 -3.256 3.178 -5.879 1.00 2.41 H new ATOM 0 HE ARG A 3 -3.031 2.757 -3.059 1.00 24.23 H new ATOM 0 HH11 ARG A 3 -5.452 3.209 -5.588 1.00 41.34 H new ATOM 0 HH12 ARG A 3 -6.683 2.267 -4.738 1.00 41.34 H new ATOM 0 HH21 ARG A 3 -4.616 1.548 -1.975 1.00 12.31 H new ATOM 0 HH22 ARG A 3 -6.211 1.331 -2.702 1.00 12.31 H new ATOM 50 N TYR A 4 0.177 3.804 -8.860 1.00 34.33 N ATOM 51 CA TYR A 4 0.685 4.216 -10.163 1.00 23.35 C ATOM 52 C TYR A 4 -0.118 5.389 -10.715 1.00 13.11 C ATOM 53 O TYR A 4 -0.971 5.950 -10.027 1.00 52.10 O ATOM 54 CB TYR A 4 0.639 3.044 -11.145 1.00 44.30 C ATOM 55 CG TYR A 4 -0.744 2.464 -11.332 1.00 14.42 C ATOM 56 CD1 TYR A 4 -1.208 1.444 -10.511 1.00 71.55 C ATOM 57 CD2 TYR A 4 -1.589 2.939 -12.328 1.00 63.54 C ATOM 58 CE1 TYR A 4 -2.471 0.910 -10.679 1.00 54.42 C ATOM 59 CE2 TYR A 4 -2.854 2.412 -12.503 1.00 12.45 C ATOM 60 CZ TYR A 4 -3.291 1.398 -11.676 1.00 3.32 C ATOM 61 OH TYR A 4 -4.550 0.871 -11.845 1.00 74.22 O ATOM 0 H TYR A 4 -0.662 3.225 -8.899 1.00 34.33 H new ATOM 0 HA TYR A 4 1.719 4.535 -10.037 1.00 23.35 H new ATOM 0 HB2 TYR A 4 1.018 3.376 -12.112 1.00 44.30 H new ATOM 0 HB3 TYR A 4 1.308 2.259 -10.792 1.00 44.30 H new ATOM 0 HD1 TYR A 4 -0.570 1.062 -9.728 1.00 71.55 H new ATOM 0 HD2 TYR A 4 -1.251 3.734 -12.976 1.00 63.54 H new ATOM 0 HE1 TYR A 4 -2.815 0.115 -10.034 1.00 54.42 H new ATOM 0 HE2 TYR A 4 -3.497 2.792 -13.283 1.00 12.45 H new ATOM 0 HH TYR A 4 -4.998 1.326 -12.589 1.00 74.22 H new ATOM 71 N TRP A 5 0.160 5.753 -11.961 1.00 45.51 N ATOM 72 CA TRP A 5 -0.536 6.860 -12.608 1.00 33.23 C ATOM 73 C TRP A 5 -2.047 6.702 -12.477 1.00 52.21 C ATOM 74 O TRP A 5 -2.591 5.621 -12.707 1.00 22.03 O ATOM 75 CB TRP A 5 -0.145 6.942 -14.084 1.00 54.42 C ATOM 76 CG TRP A 5 -0.410 8.285 -14.694 1.00 53.45 C ATOM 77 CD1 TRP A 5 -0.076 9.503 -14.174 1.00 23.34 C ATOM 78 CD2 TRP A 5 -1.067 8.546 -15.940 1.00 1.43 C ATOM 79 NE1 TRP A 5 -0.485 10.505 -15.020 1.00 62.22 N ATOM 80 CE2 TRP A 5 -1.095 9.944 -16.111 1.00 43.31 C ATOM 81 CE3 TRP A 5 -1.632 7.735 -16.928 1.00 11.55 C ATOM 82 CZ2 TRP A 5 -1.667 10.546 -17.229 1.00 65.41 C ATOM 83 CZ3 TRP A 5 -2.200 8.334 -18.036 1.00 65.24 C ATOM 84 CH2 TRP A 5 -2.213 9.728 -18.180 1.00 63.45 C ATOM 0 H TRP A 5 0.862 5.298 -12.544 1.00 45.51 H new ATOM 0 HA TRP A 5 -0.241 7.784 -12.110 1.00 33.23 H new ATOM 0 HB2 TRP A 5 0.915 6.707 -14.186 1.00 54.42 H new ATOM 0 HB3 TRP A 5 -0.694 6.183 -14.641 1.00 54.42 H new ATOM 0 HD1 TRP A 5 0.435 9.656 -13.235 1.00 23.34 H new ATOM 0 HE1 TRP A 5 -0.356 11.504 -14.862 1.00 62.22 H new ATOM 0 HE3 TRP A 5 -1.625 6.660 -16.827 1.00 11.55 H new ATOM 0 HZ2 TRP A 5 -1.679 11.620 -17.341 1.00 65.41 H new ATOM 0 HZ3 TRP A 5 -2.642 7.717 -18.805 1.00 65.24 H new ATOM 0 HH2 TRP A 5 -2.663 10.165 -19.059 1.00 63.45 H new ATOM 95 N LEU A 6 -2.721 7.786 -12.108 1.00 22.13 N ATOM 96 CA LEU A 6 -4.171 7.768 -11.947 1.00 23.41 C ATOM 97 C LEU A 6 -4.593 6.708 -10.935 1.00 30.43 C ATOM 98 O LEU A 6 -5.719 6.214 -10.971 1.00 71.41 O ATOM 99 CB LEU A 6 -4.849 7.504 -13.292 1.00 74.31 C ATOM 100 CG LEU A 6 -4.289 8.272 -14.489 1.00 43.41 C ATOM 101 CD1 LEU A 6 -5.178 8.084 -15.708 1.00 42.14 C ATOM 102 CD2 LEU A 6 -4.145 9.750 -14.154 1.00 72.14 C ATOM 0 H LEU A 6 -2.287 8.688 -11.915 1.00 22.13 H new ATOM 0 HA LEU A 6 -4.483 8.744 -11.575 1.00 23.41 H new ATOM 0 HB2 LEU A 6 -4.782 6.437 -13.507 1.00 74.31 H new ATOM 0 HB3 LEU A 6 -5.908 7.744 -13.195 1.00 74.31 H new ATOM 0 HG LEU A 6 -3.301 7.874 -14.721 1.00 43.41 H new ATOM 0 HD11 LEU A 6 -4.763 8.638 -16.550 1.00 42.14 H new ATOM 0 HD12 LEU A 6 -5.230 7.025 -15.961 1.00 42.14 H new ATOM 0 HD13 LEU A 6 -6.180 8.454 -15.488 1.00 42.14 H new ATOM 0 HD21 LEU A 6 -3.745 10.281 -15.017 1.00 72.14 H new ATOM 0 HD22 LEU A 6 -5.121 10.161 -13.895 1.00 72.14 H new ATOM 0 HD23 LEU A 6 -3.466 9.867 -13.309 1.00 72.14 H new ATOM 114 N GLY A 7 -3.681 6.364 -10.030 1.00 14.13 N ATOM 115 CA GLY A 7 -3.979 5.366 -9.019 1.00 10.54 C ATOM 116 C GLY A 7 -4.946 5.876 -7.968 1.00 43.21 C ATOM 117 O GLY A 7 -5.811 5.138 -7.501 1.00 33.44 O ATOM 0 H GLY A 7 -2.742 6.758 -9.979 1.00 14.13 H new ATOM 0 HA2 GLY A 7 -4.401 4.483 -9.498 1.00 10.54 H new ATOM 0 HA3 GLY A 7 -3.053 5.055 -8.536 1.00 10.54 H new ATOM 121 N GLY A 8 -4.797 7.144 -7.594 1.00 71.53 N ATOM 122 CA GLY A 8 -5.670 7.729 -6.593 1.00 62.14 C ATOM 123 C GLY A 8 -5.021 7.793 -5.225 1.00 34.22 C ATOM 124 O GLY A 8 -5.227 6.911 -4.390 1.00 61.23 O ATOM 0 H GLY A 8 -4.088 7.776 -7.966 1.00 71.53 H new ATOM 0 HA2 GLY A 8 -5.953 8.734 -6.905 1.00 62.14 H new ATOM 0 HA3 GLY A 8 -6.588 7.145 -6.529 1.00 62.14 H new ATOM 128 N CYS A 9 -4.235 8.838 -4.993 1.00 5.12 N ATOM 129 CA CYS A 9 -3.551 9.013 -3.717 1.00 15.51 C ATOM 130 C CYS A 9 -4.503 9.570 -2.662 1.00 54.43 C ATOM 131 O CYS A 9 -5.708 9.678 -2.893 1.00 43.22 O ATOM 132 CB CYS A 9 -2.352 9.948 -3.881 1.00 44.42 C ATOM 133 SG CYS A 9 -2.800 11.687 -4.189 1.00 33.11 S ATOM 0 H CYS A 9 -4.055 9.577 -5.672 1.00 5.12 H new ATOM 0 HA CYS A 9 -3.199 8.036 -3.385 1.00 15.51 H new ATOM 0 HB2 CYS A 9 -1.739 9.896 -2.981 1.00 44.42 H new ATOM 0 HB3 CYS A 9 -1.737 9.591 -4.707 1.00 44.42 H new ATOM 138 N SER A 10 -3.954 9.923 -1.504 1.00 72.33 N ATOM 139 CA SER A 10 -4.754 10.465 -0.412 1.00 52.35 C ATOM 140 C SER A 10 -3.885 11.269 0.550 1.00 15.21 C ATOM 141 O SER A 10 -2.723 11.555 0.264 1.00 54.25 O ATOM 142 CB SER A 10 -5.460 9.336 0.341 1.00 4.00 C ATOM 143 OG SER A 10 -6.826 9.643 0.556 1.00 33.53 O ATOM 0 H SER A 10 -2.958 9.843 -1.298 1.00 72.33 H new ATOM 0 HA SER A 10 -5.504 11.131 -0.839 1.00 52.35 H new ATOM 0 HB2 SER A 10 -5.377 8.409 -0.226 1.00 4.00 H new ATOM 0 HB3 SER A 10 -4.966 9.169 1.298 1.00 4.00 H new ATOM 0 HG SER A 10 -7.255 8.905 1.037 1.00 33.53 H new ATOM 149 N ALA A 11 -4.459 11.631 1.693 1.00 23.33 N ATOM 150 CA ALA A 11 -3.737 12.400 2.700 1.00 75.22 C ATOM 151 C ALA A 11 -2.707 11.535 3.417 1.00 21.34 C ATOM 152 O ALA A 11 -1.742 12.044 3.986 1.00 40.24 O ATOM 153 CB ALA A 11 -4.711 13.003 3.701 1.00 55.42 C ATOM 0 H ALA A 11 -5.421 11.404 1.945 1.00 23.33 H new ATOM 0 HA ALA A 11 -3.206 13.207 2.194 1.00 75.22 H new ATOM 0 HB1 ALA A 11 -4.159 13.574 4.447 1.00 55.42 H new ATOM 0 HB2 ALA A 11 -5.406 13.662 3.181 1.00 55.42 H new ATOM 0 HB3 ALA A 11 -5.267 12.205 4.193 1.00 55.42 H new ATOM 159 N GLY A 12 -2.919 10.222 3.388 1.00 43.32 N ATOM 160 CA GLY A 12 -2.000 9.308 4.040 1.00 62.31 C ATOM 161 C GLY A 12 -1.482 8.237 3.100 1.00 52.44 C ATOM 162 O GLY A 12 -1.016 7.188 3.542 1.00 73.45 O ATOM 0 H GLY A 12 -3.711 9.776 2.925 1.00 43.32 H new ATOM 0 HA2 GLY A 12 -1.158 9.871 4.444 1.00 62.31 H new ATOM 0 HA3 GLY A 12 -2.501 8.835 4.884 1.00 62.31 H new ATOM 166 N GLN A 13 -1.566 8.503 1.800 1.00 24.10 N ATOM 167 CA GLN A 13 -1.104 7.552 0.795 1.00 3.35 C ATOM 168 C GLN A 13 0.160 8.058 0.108 1.00 41.12 C ATOM 169 O GLN A 13 0.624 9.168 0.374 1.00 33.50 O ATOM 170 CB GLN A 13 -2.199 7.303 -0.243 1.00 42.11 C ATOM 171 CG GLN A 13 -2.983 6.022 -0.006 1.00 5.45 C ATOM 172 CD GLN A 13 -3.878 5.661 -1.174 1.00 62.22 C ATOM 173 OE1 GLN A 13 -5.071 5.409 -1.003 1.00 1.34 O ATOM 174 NE2 GLN A 13 -3.306 5.633 -2.372 1.00 63.02 N ATOM 0 H GLN A 13 -1.949 9.368 1.418 1.00 24.10 H new ATOM 0 HA GLN A 13 -0.871 6.614 1.298 1.00 3.35 H new ATOM 0 HB2 GLN A 13 -2.889 8.147 -0.241 1.00 42.11 H new ATOM 0 HB3 GLN A 13 -1.747 7.264 -1.234 1.00 42.11 H new ATOM 0 HG2 GLN A 13 -2.287 5.204 0.180 1.00 5.45 H new ATOM 0 HG3 GLN A 13 -3.591 6.134 0.892 1.00 5.45 H new ATOM 0 HE21 GLN A 13 -2.314 5.849 -2.469 1.00 63.02 H new ATOM 0 HE22 GLN A 13 -3.859 5.396 -3.196 1.00 63.02 H new ATOM 183 N THR A 14 0.715 7.237 -0.779 1.00 32.04 N ATOM 184 CA THR A 14 1.926 7.600 -1.503 1.00 51.15 C ATOM 185 C THR A 14 1.834 7.188 -2.968 1.00 42.54 C ATOM 186 O THR A 14 0.948 6.426 -3.355 1.00 53.45 O ATOM 187 CB THR A 14 3.173 6.949 -0.876 1.00 72.31 C ATOM 188 OG1 THR A 14 2.973 6.762 0.530 1.00 43.44 O ATOM 189 CG2 THR A 14 4.407 7.807 -1.109 1.00 11.11 C ATOM 0 H THR A 14 0.344 6.316 -1.013 1.00 32.04 H new ATOM 0 HA THR A 14 2.020 8.684 -1.438 1.00 51.15 H new ATOM 0 HB THR A 14 3.329 5.981 -1.352 1.00 72.31 H new ATOM 0 HG1 THR A 14 3.770 6.346 0.921 1.00 43.44 H new ATOM 0 HG21 THR A 14 5.275 7.327 -0.657 1.00 11.11 H new ATOM 0 HG22 THR A 14 4.573 7.922 -2.180 1.00 11.11 H new ATOM 0 HG23 THR A 14 4.259 8.788 -0.657 1.00 11.11 H new ATOM 197 N CYS A 15 2.756 7.696 -3.780 1.00 11.43 N ATOM 198 CA CYS A 15 2.780 7.382 -5.203 1.00 32.41 C ATOM 199 C CYS A 15 4.129 6.795 -5.608 1.00 21.13 C ATOM 200 O CYS A 15 5.177 7.232 -5.131 1.00 51.10 O ATOM 201 CB CYS A 15 2.488 8.636 -6.029 1.00 62.10 C ATOM 202 SG CYS A 15 0.835 9.345 -5.745 1.00 55.32 S ATOM 0 H CYS A 15 3.497 8.328 -3.476 1.00 11.43 H new ATOM 0 HA CYS A 15 2.007 6.639 -5.398 1.00 32.41 H new ATOM 0 HB2 CYS A 15 3.240 9.392 -5.801 1.00 62.10 H new ATOM 0 HB3 CYS A 15 2.591 8.393 -7.087 1.00 62.10 H new ATOM 207 N CYS A 16 4.095 5.802 -6.490 1.00 44.13 N ATOM 208 CA CYS A 16 5.314 5.154 -6.960 1.00 40.31 C ATOM 209 C CYS A 16 6.306 6.184 -7.494 1.00 23.44 C ATOM 210 O CYS A 16 5.992 7.369 -7.600 1.00 54.20 O ATOM 211 CB CYS A 16 4.986 4.133 -8.051 1.00 54.21 C ATOM 212 SG CYS A 16 3.999 2.716 -7.471 1.00 15.44 S ATOM 0 H CYS A 16 3.236 5.428 -6.894 1.00 44.13 H new ATOM 0 HA CYS A 16 5.771 4.639 -6.115 1.00 40.31 H new ATOM 0 HB2 CYS A 16 4.445 4.635 -8.853 1.00 54.21 H new ATOM 0 HB3 CYS A 16 5.918 3.762 -8.479 1.00 54.21 H new ATOM 217 N LYS A 17 7.507 5.722 -7.828 1.00 55.10 N ATOM 218 CA LYS A 17 8.546 6.600 -8.352 1.00 52.31 C ATOM 219 C LYS A 17 8.096 7.260 -9.652 1.00 64.41 C ATOM 220 O LYS A 17 7.240 6.733 -10.363 1.00 52.11 O ATOM 221 CB LYS A 17 9.837 5.813 -8.587 1.00 11.02 C ATOM 222 CG LYS A 17 11.072 6.690 -8.697 1.00 63.22 C ATOM 223 CD LYS A 17 12.114 6.319 -7.655 1.00 62.02 C ATOM 224 CE LYS A 17 11.867 7.040 -6.339 1.00 31.43 C ATOM 225 NZ LYS A 17 12.997 6.857 -5.386 1.00 12.51 N ATOM 0 H LYS A 17 7.784 4.744 -7.745 1.00 55.10 H new ATOM 0 HA LYS A 17 8.733 7.381 -7.615 1.00 52.31 H new ATOM 0 HB2 LYS A 17 9.975 5.106 -7.769 1.00 11.02 H new ATOM 0 HB3 LYS A 17 9.735 5.228 -9.501 1.00 11.02 H new ATOM 0 HG2 LYS A 17 11.502 6.591 -9.694 1.00 63.22 H new ATOM 0 HG3 LYS A 17 10.789 7.735 -8.574 1.00 63.22 H new ATOM 0 HD2 LYS A 17 12.097 5.242 -7.490 1.00 62.02 H new ATOM 0 HD3 LYS A 17 13.107 6.569 -8.027 1.00 62.02 H new ATOM 0 HE2 LYS A 17 11.721 8.103 -6.529 1.00 31.43 H new ATOM 0 HE3 LYS A 17 10.947 6.668 -5.888 1.00 31.43 H new ATOM 0 HZ1 LYS A 17 12.791 7.363 -4.501 1.00 12.51 H new ATOM 0 HZ2 LYS A 17 13.121 5.844 -5.184 1.00 12.51 H new ATOM 0 HZ3 LYS A 17 13.870 7.235 -5.806 1.00 12.51 H new ATOM 239 N HIS A 18 8.681 8.414 -9.958 1.00 33.21 N ATOM 240 CA HIS A 18 8.341 9.144 -11.174 1.00 65.22 C ATOM 241 C HIS A 18 6.884 9.594 -11.149 1.00 0.42 C ATOM 242 O HIS A 18 6.292 9.876 -12.192 1.00 31.43 O ATOM 243 CB HIS A 18 8.597 8.273 -12.405 1.00 12.02 C ATOM 244 CG HIS A 18 9.934 7.598 -12.394 1.00 34.33 C ATOM 245 ND1 HIS A 18 10.171 6.389 -13.014 1.00 45.30 N ATOM 246 CD2 HIS A 18 11.109 7.969 -11.834 1.00 54.30 C ATOM 247 CE1 HIS A 18 11.435 6.046 -12.835 1.00 15.11 C ATOM 248 NE2 HIS A 18 12.025 6.988 -12.122 1.00 43.43 N ATOM 0 H HIS A 18 9.392 8.863 -9.381 1.00 33.21 H new ATOM 0 HA HIS A 18 8.975 10.029 -11.226 1.00 65.22 H new ATOM 0 HB2 HIS A 18 7.817 7.515 -12.472 1.00 12.02 H new ATOM 0 HB3 HIS A 18 8.518 8.891 -13.300 1.00 12.02 H new ATOM 0 HD2 HIS A 18 11.292 8.869 -11.266 1.00 54.30 H new ATOM 0 HE1 HIS A 18 11.905 5.148 -13.208 1.00 15.11 H new ATOM 0 HE2 HIS A 18 13.003 6.987 -11.832 1.00 43.43 H new ATOM 256 N LEU A 19 6.311 9.660 -9.952 1.00 41.11 N ATOM 257 CA LEU A 19 4.922 10.076 -9.791 1.00 21.14 C ATOM 258 C LEU A 19 4.751 10.929 -8.538 1.00 22.44 C ATOM 259 O LEU A 19 5.549 10.846 -7.604 1.00 30.43 O ATOM 260 CB LEU A 19 4.008 8.852 -9.717 1.00 31.41 C ATOM 261 CG LEU A 19 4.032 7.922 -10.931 1.00 12.03 C ATOM 262 CD1 LEU A 19 3.750 6.488 -10.510 1.00 71.13 C ATOM 263 CD2 LEU A 19 3.024 8.382 -11.974 1.00 63.34 C ATOM 0 H LEU A 19 6.787 9.431 -9.079 1.00 41.11 H new ATOM 0 HA LEU A 19 4.645 10.677 -10.658 1.00 21.14 H new ATOM 0 HB2 LEU A 19 4.281 8.273 -8.835 1.00 31.41 H new ATOM 0 HB3 LEU A 19 2.985 9.196 -9.568 1.00 31.41 H new ATOM 0 HG LEU A 19 5.027 7.959 -11.375 1.00 12.03 H new ATOM 0 HD11 LEU A 19 3.771 5.841 -11.387 1.00 71.13 H new ATOM 0 HD12 LEU A 19 4.509 6.161 -9.799 1.00 71.13 H new ATOM 0 HD13 LEU A 19 2.767 6.433 -10.042 1.00 71.13 H new ATOM 0 HD21 LEU A 19 3.054 7.709 -12.831 1.00 63.34 H new ATOM 0 HD22 LEU A 19 2.024 8.374 -11.542 1.00 63.34 H new ATOM 0 HD23 LEU A 19 3.271 9.393 -12.298 1.00 63.34 H new ATOM 275 N VAL A 20 3.704 11.747 -8.523 1.00 51.23 N ATOM 276 CA VAL A 20 3.426 12.613 -7.384 1.00 13.03 C ATOM 277 C VAL A 20 1.938 12.621 -7.050 1.00 22.02 C ATOM 278 O VAL A 20 1.090 12.561 -7.941 1.00 3.53 O ATOM 279 CB VAL A 20 3.889 14.058 -7.650 1.00 74.31 C ATOM 280 CG1 VAL A 20 5.407 14.133 -7.693 1.00 62.43 C ATOM 281 CG2 VAL A 20 3.284 14.580 -8.944 1.00 52.34 C ATOM 0 H VAL A 20 3.034 11.828 -9.288 1.00 51.23 H new ATOM 0 HA VAL A 20 3.984 12.211 -6.538 1.00 13.03 H new ATOM 0 HB VAL A 20 3.542 14.689 -6.832 1.00 74.31 H new ATOM 0 HG11 VAL A 20 5.715 15.161 -7.882 1.00 62.43 H new ATOM 0 HG12 VAL A 20 5.815 13.801 -6.738 1.00 62.43 H new ATOM 0 HG13 VAL A 20 5.781 13.490 -8.490 1.00 62.43 H new ATOM 0 HG21 VAL A 20 3.621 15.602 -9.117 1.00 52.34 H new ATOM 0 HG22 VAL A 20 3.600 13.948 -9.774 1.00 52.34 H new ATOM 0 HG23 VAL A 20 2.197 14.564 -8.870 1.00 52.34 H new ATOM 291 N CYS A 21 1.627 12.695 -5.760 1.00 4.50 N ATOM 292 CA CYS A 21 0.242 12.712 -5.306 1.00 60.54 C ATOM 293 C CYS A 21 -0.432 14.033 -5.663 1.00 40.25 C ATOM 294 O CYS A 21 -0.308 15.021 -4.939 1.00 71.31 O ATOM 295 CB CYS A 21 0.176 12.485 -3.795 1.00 33.42 C ATOM 296 SG CYS A 21 -1.487 12.703 -3.082 1.00 43.14 S ATOM 0 H CYS A 21 2.317 12.744 -5.010 1.00 4.50 H new ATOM 0 HA CYS A 21 -0.289 11.906 -5.811 1.00 60.54 H new ATOM 0 HB2 CYS A 21 0.525 11.476 -3.574 1.00 33.42 H new ATOM 0 HB3 CYS A 21 0.863 13.174 -3.304 1.00 33.42 H new ATOM 301 N SER A 22 -1.146 14.043 -6.785 1.00 5.21 N ATOM 302 CA SER A 22 -1.837 15.244 -7.241 1.00 25.35 C ATOM 303 C SER A 22 -3.088 15.500 -6.406 1.00 4.31 C ATOM 304 O SER A 22 -4.117 14.853 -6.596 1.00 32.44 O ATOM 305 CB SER A 22 -2.213 15.111 -8.717 1.00 52.44 C ATOM 306 OG SER A 22 -2.415 16.384 -9.308 1.00 65.43 O ATOM 0 H SER A 22 -1.261 13.233 -7.395 1.00 5.21 H new ATOM 0 HA SER A 22 -1.162 16.091 -7.121 1.00 25.35 H new ATOM 0 HB2 SER A 22 -1.424 14.580 -9.250 1.00 52.44 H new ATOM 0 HB3 SER A 22 -3.120 14.514 -8.812 1.00 52.44 H new ATOM 0 HG SER A 22 -2.336 16.309 -10.282 1.00 65.43 H new ATOM 312 N ARG A 23 -2.990 16.450 -5.481 1.00 61.12 N ATOM 313 CA ARG A 23 -4.112 16.792 -4.616 1.00 53.20 C ATOM 314 C ARG A 23 -5.214 17.493 -5.406 1.00 4.31 C ATOM 315 O ARG A 23 -6.374 17.507 -4.995 1.00 22.45 O ATOM 316 CB ARG A 23 -3.644 17.688 -3.468 1.00 0.11 C ATOM 317 CG ARG A 23 -2.385 17.188 -2.779 1.00 62.53 C ATOM 318 CD ARG A 23 -1.194 18.087 -3.073 1.00 72.41 C ATOM 319 NE ARG A 23 -0.222 18.081 -1.983 1.00 51.42 N ATOM 320 CZ ARG A 23 -0.392 18.743 -0.844 1.00 21.11 C ATOM 321 NH1 ARG A 23 -1.490 19.458 -0.646 1.00 54.53 N ATOM 322 NH2 ARG A 23 0.538 18.689 0.101 1.00 42.00 N ATOM 0 H ARG A 23 -2.145 16.996 -5.312 1.00 61.12 H new ATOM 0 HA ARG A 23 -4.516 15.867 -4.204 1.00 53.20 H new ATOM 0 HB2 ARG A 23 -3.463 18.692 -3.852 1.00 0.11 H new ATOM 0 HB3 ARG A 23 -4.444 17.768 -2.732 1.00 0.11 H new ATOM 0 HG2 ARG A 23 -2.551 17.143 -1.703 1.00 62.53 H new ATOM 0 HG3 ARG A 23 -2.166 16.173 -3.110 1.00 62.53 H new ATOM 0 HD2 ARG A 23 -0.710 17.758 -3.992 1.00 72.41 H new ATOM 0 HD3 ARG A 23 -1.542 19.106 -3.243 1.00 72.41 H new ATOM 0 HE ARG A 23 0.634 17.539 -2.103 1.00 51.42 H new ATOM 0 HH11 ARG A 23 -2.208 19.501 -1.369 1.00 54.53 H new ATOM 0 HH12 ARG A 23 -1.617 19.965 0.230 1.00 54.53 H new ATOM 0 HH21 ARG A 23 1.384 18.139 -0.047 1.00 42.00 H new ATOM 0 HH22 ARG A 23 0.407 19.198 0.975 1.00 42.00 H new ATOM 336 N ARG A 24 -4.841 18.075 -6.541 1.00 55.04 N ATOM 337 CA ARG A 24 -5.797 18.779 -7.388 1.00 0.42 C ATOM 338 C ARG A 24 -6.538 17.805 -8.299 1.00 1.12 C ATOM 339 O ARG A 24 -7.761 17.867 -8.428 1.00 31.03 O ATOM 340 CB ARG A 24 -5.082 19.838 -8.230 1.00 24.24 C ATOM 341 CG ARG A 24 -4.855 21.149 -7.495 1.00 42.01 C ATOM 342 CD ARG A 24 -6.107 22.011 -7.495 1.00 53.53 C ATOM 343 NE ARG A 24 -6.146 22.920 -8.638 1.00 41.20 N ATOM 344 CZ ARG A 24 -5.334 23.962 -8.776 1.00 1.41 C ATOM 345 NH1 ARG A 24 -4.425 24.226 -7.848 1.00 3.04 N ATOM 346 NH2 ARG A 24 -5.430 24.743 -9.844 1.00 52.24 N ATOM 0 H ARG A 24 -3.885 18.073 -6.895 1.00 55.04 H new ATOM 0 HA ARG A 24 -6.525 19.269 -6.741 1.00 0.42 H new ATOM 0 HB2 ARG A 24 -4.120 19.442 -8.556 1.00 24.24 H new ATOM 0 HB3 ARG A 24 -5.668 20.032 -9.129 1.00 24.24 H new ATOM 0 HG2 ARG A 24 -4.553 20.944 -6.468 1.00 42.01 H new ATOM 0 HG3 ARG A 24 -4.037 21.694 -7.965 1.00 42.01 H new ATOM 0 HD2 ARG A 24 -6.988 21.370 -7.511 1.00 53.53 H new ATOM 0 HD3 ARG A 24 -6.150 22.588 -6.571 1.00 53.53 H new ATOM 0 HE ARG A 24 -6.834 22.745 -9.370 1.00 41.20 H new ATOM 0 HH11 ARG A 24 -4.348 23.628 -7.025 1.00 3.04 H new ATOM 0 HH12 ARG A 24 -3.803 25.027 -7.957 1.00 3.04 H new ATOM 0 HH21 ARG A 24 -6.128 24.544 -10.560 1.00 52.24 H new ATOM 0 HH22 ARG A 24 -4.806 25.543 -9.949 1.00 52.24 H new ATOM 360 N HIS A 25 -5.789 16.906 -8.929 1.00 43.13 N ATOM 361 CA HIS A 25 -6.374 15.918 -9.829 1.00 14.24 C ATOM 362 C HIS A 25 -7.056 14.803 -9.041 1.00 43.11 C ATOM 363 O HIS A 25 -8.031 14.211 -9.501 1.00 61.03 O ATOM 364 CB HIS A 25 -5.300 15.330 -10.743 1.00 61.42 C ATOM 365 CG HIS A 25 -5.022 16.164 -11.955 1.00 53.15 C ATOM 366 ND1 HIS A 25 -5.712 16.022 -13.141 1.00 14.42 N ATOM 367 CD2 HIS A 25 -4.124 17.156 -12.161 1.00 32.31 C ATOM 368 CE1 HIS A 25 -5.250 16.890 -14.023 1.00 64.45 C ATOM 369 NE2 HIS A 25 -4.285 17.590 -13.454 1.00 35.23 N ATOM 0 H HIS A 25 -4.776 16.841 -8.833 1.00 43.13 H new ATOM 0 HA HIS A 25 -7.125 16.419 -10.440 1.00 14.24 H new ATOM 0 HB2 HIS A 25 -4.377 15.210 -10.175 1.00 61.42 H new ATOM 0 HB3 HIS A 25 -5.610 14.335 -11.061 1.00 61.42 H new ATOM 0 HD1 HIS A 25 -6.462 15.352 -13.310 1.00 14.42 H new ATOM 0 HD2 HIS A 25 -3.413 17.536 -11.442 1.00 32.31 H new ATOM 0 HE1 HIS A 25 -5.602 17.007 -15.037 1.00 64.45 H new ATOM 377 N GLY A 26 -6.534 14.521 -7.851 1.00 0.51 N ATOM 378 CA GLY A 26 -7.104 13.478 -7.019 1.00 61.43 C ATOM 379 C GLY A 26 -6.486 12.120 -7.288 1.00 71.13 C ATOM 380 O GLY A 26 -7.044 11.091 -6.908 1.00 22.51 O ATOM 0 H GLY A 26 -5.726 14.997 -7.449 1.00 0.51 H new ATOM 0 HA2 GLY A 26 -6.963 13.737 -5.970 1.00 61.43 H new ATOM 0 HA3 GLY A 26 -8.179 13.426 -7.193 1.00 61.43 H new ATOM 384 N TRP A 27 -5.333 12.117 -7.947 1.00 22.22 N ATOM 385 CA TRP A 27 -4.640 10.874 -8.268 1.00 43.30 C ATOM 386 C TRP A 27 -3.167 11.134 -8.566 1.00 31.21 C ATOM 387 O TRP A 27 -2.766 12.270 -8.820 1.00 63.25 O ATOM 388 CB TRP A 27 -5.302 10.191 -9.466 1.00 14.54 C ATOM 389 CG TRP A 27 -5.301 11.034 -10.705 1.00 60.23 C ATOM 390 CD1 TRP A 27 -4.208 11.504 -11.376 1.00 22.43 C ATOM 391 CD2 TRP A 27 -6.447 11.507 -11.421 1.00 11.42 C ATOM 392 NE1 TRP A 27 -4.605 12.241 -12.465 1.00 34.20 N ATOM 393 CE2 TRP A 27 -5.974 12.258 -12.515 1.00 71.43 C ATOM 394 CE3 TRP A 27 -7.826 11.369 -11.245 1.00 14.22 C ATOM 395 CZ2 TRP A 27 -6.833 12.867 -13.426 1.00 62.34 C ATOM 396 CZ3 TRP A 27 -8.677 11.975 -12.150 1.00 33.32 C ATOM 397 CH2 TRP A 27 -8.179 12.715 -13.230 1.00 5.12 C ATOM 0 H TRP A 27 -4.858 12.960 -8.269 1.00 22.22 H new ATOM 0 HA TRP A 27 -4.706 10.216 -7.402 1.00 43.30 H new ATOM 0 HB2 TRP A 27 -4.785 9.254 -9.672 1.00 14.54 H new ATOM 0 HB3 TRP A 27 -6.330 9.938 -9.208 1.00 14.54 H new ATOM 0 HD1 TRP A 27 -3.182 11.323 -11.092 1.00 22.43 H new ATOM 0 HE1 TRP A 27 -3.982 12.701 -13.129 1.00 34.20 H new ATOM 0 HE3 TRP A 27 -8.220 10.799 -10.417 1.00 14.22 H new ATOM 0 HZ2 TRP A 27 -6.451 13.439 -14.258 1.00 62.34 H new ATOM 0 HZ3 TRP A 27 -9.745 11.876 -12.022 1.00 33.32 H new ATOM 0 HH2 TRP A 27 -8.870 13.174 -13.921 1.00 5.12 H new ATOM 408 N CYS A 28 -2.365 10.075 -8.533 1.00 35.52 N ATOM 409 CA CYS A 28 -0.937 10.188 -8.799 1.00 64.40 C ATOM 410 C CYS A 28 -0.684 10.598 -10.247 1.00 21.21 C ATOM 411 O CYS A 28 -1.175 9.961 -11.179 1.00 13.10 O ATOM 412 CB CYS A 28 -0.235 8.860 -8.504 1.00 0.54 C ATOM 413 SG CYS A 28 -0.484 8.249 -6.806 1.00 13.54 S ATOM 0 H CYS A 28 -2.681 9.128 -8.324 1.00 35.52 H new ATOM 0 HA CYS A 28 -0.531 10.960 -8.145 1.00 64.40 H new ATOM 0 HB2 CYS A 28 -0.594 8.107 -9.206 1.00 0.54 H new ATOM 0 HB3 CYS A 28 0.834 8.978 -8.683 1.00 0.54 H new ATOM 418 N VAL A 29 0.086 11.666 -10.428 1.00 4.03 N ATOM 419 CA VAL A 29 0.406 12.161 -11.761 1.00 42.22 C ATOM 420 C VAL A 29 1.897 12.030 -12.053 1.00 53.23 C ATOM 421 O VAL A 29 2.710 11.900 -11.138 1.00 53.31 O ATOM 422 CB VAL A 29 -0.011 13.634 -11.928 1.00 1.52 C ATOM 423 CG1 VAL A 29 -1.526 13.767 -11.904 1.00 71.45 C ATOM 424 CG2 VAL A 29 0.624 14.493 -10.845 1.00 1.33 C ATOM 0 H VAL A 29 0.500 12.205 -9.668 1.00 4.03 H new ATOM 0 HA VAL A 29 -0.155 11.550 -12.468 1.00 42.22 H new ATOM 0 HB VAL A 29 0.345 13.986 -12.896 1.00 1.52 H new ATOM 0 HG11 VAL A 29 -1.801 14.815 -12.023 1.00 71.45 H new ATOM 0 HG12 VAL A 29 -1.955 13.184 -12.719 1.00 71.45 H new ATOM 0 HG13 VAL A 29 -1.909 13.398 -10.953 1.00 71.45 H new ATOM 0 HG21 VAL A 29 0.319 15.531 -10.978 1.00 1.33 H new ATOM 0 HG22 VAL A 29 0.300 14.142 -9.865 1.00 1.33 H new ATOM 0 HG23 VAL A 29 1.709 14.422 -10.914 1.00 1.33 H new ATOM 434 N TRP A 30 2.248 12.066 -13.333 1.00 62.24 N ATOM 435 CA TRP A 30 3.642 11.952 -13.747 1.00 23.55 C ATOM 436 C TRP A 30 4.485 13.064 -13.133 1.00 11.13 C ATOM 437 O TRP A 30 4.245 14.246 -13.381 1.00 30.11 O ATOM 438 CB TRP A 30 3.749 11.996 -15.272 1.00 0.43 C ATOM 439 CG TRP A 30 3.225 10.762 -15.940 1.00 73.24 C ATOM 440 CD1 TRP A 30 2.287 10.702 -16.932 1.00 24.11 C ATOM 441 CD2 TRP A 30 3.606 9.410 -15.664 1.00 64.23 C ATOM 442 NE1 TRP A 30 2.063 9.394 -17.289 1.00 4.03 N ATOM 443 CE2 TRP A 30 2.861 8.582 -16.527 1.00 11.14 C ATOM 444 CE3 TRP A 30 4.507 8.818 -14.774 1.00 73.14 C ATOM 445 CZ2 TRP A 30 2.989 7.196 -16.522 1.00 30.31 C ATOM 446 CZ3 TRP A 30 4.632 7.442 -14.771 1.00 24.21 C ATOM 447 CH2 TRP A 30 3.878 6.643 -15.640 1.00 53.03 C ATOM 0 H TRP A 30 1.587 12.173 -14.102 1.00 62.24 H new ATOM 0 HA TRP A 30 4.023 10.995 -13.391 1.00 23.55 H new ATOM 0 HB2 TRP A 30 3.200 12.862 -15.643 1.00 0.43 H new ATOM 0 HB3 TRP A 30 4.793 12.136 -15.552 1.00 0.43 H new ATOM 0 HD1 TRP A 30 1.794 11.557 -17.371 1.00 24.11 H new ATOM 0 HE1 TRP A 30 1.409 9.079 -18.005 1.00 4.03 H new ATOM 0 HE3 TRP A 30 5.095 9.425 -14.101 1.00 73.14 H new ATOM 0 HZ2 TRP A 30 2.407 6.579 -17.190 1.00 30.31 H new ATOM 0 HZ3 TRP A 30 5.324 6.974 -14.086 1.00 24.21 H new ATOM 0 HH2 TRP A 30 4.000 5.570 -15.614 1.00 53.03 H new ATOM 458 N ASP A 31 5.472 12.679 -12.331 1.00 51.33 N ATOM 459 CA ASP A 31 6.351 13.645 -11.683 1.00 2.31 C ATOM 460 C ASP A 31 7.297 14.284 -12.695 1.00 53.42 C ATOM 461 O ASP A 31 8.227 13.643 -13.182 1.00 1.23 O ATOM 462 CB ASP A 31 7.155 12.969 -10.571 1.00 44.24 C ATOM 463 CG ASP A 31 7.859 13.970 -9.676 1.00 22.55 C ATOM 464 OD1 ASP A 31 7.551 15.175 -9.776 1.00 40.25 O ATOM 465 OD2 ASP A 31 8.719 13.547 -8.874 1.00 71.31 O ATOM 0 H ASP A 31 5.683 11.705 -12.114 1.00 51.33 H new ATOM 0 HA ASP A 31 5.731 14.429 -11.248 1.00 2.31 H new ATOM 0 HB2 ASP A 31 6.488 12.352 -9.968 1.00 44.24 H new ATOM 0 HB3 ASP A 31 7.893 12.301 -11.015 1.00 44.24 H new ATOM 470 N GLY A 32 7.051 15.553 -13.009 1.00 34.13 N ATOM 471 CA GLY A 32 7.888 16.257 -13.962 1.00 54.23 C ATOM 472 C GLY A 32 7.079 16.973 -15.026 1.00 12.33 C ATOM 473 O GLY A 32 7.361 18.124 -15.363 1.00 24.34 O ATOM 0 H GLY A 32 6.287 16.105 -12.620 1.00 34.13 H new ATOM 0 HA2 GLY A 32 8.507 16.981 -13.432 1.00 54.23 H new ATOM 0 HA3 GLY A 32 8.565 15.548 -14.440 1.00 54.23 H new ATOM 477 N THR A 33 6.069 16.292 -15.559 1.00 24.35 N ATOM 478 CA THR A 33 5.219 16.868 -16.592 1.00 11.40 C ATOM 479 C THR A 33 3.751 16.830 -16.181 1.00 4.51 C ATOM 480 O THR A 33 2.858 16.937 -17.021 1.00 50.22 O ATOM 481 CB THR A 33 5.384 16.128 -17.933 1.00 12.51 C ATOM 482 OG1 THR A 33 4.598 16.768 -18.945 1.00 61.30 O ATOM 483 CG2 THR A 33 4.964 14.672 -17.802 1.00 45.04 C ATOM 0 H THR A 33 5.820 15.340 -15.291 1.00 24.35 H new ATOM 0 HA THR A 33 5.532 17.905 -16.717 1.00 11.40 H new ATOM 0 HB THR A 33 6.436 16.162 -18.215 1.00 12.51 H new ATOM 0 HG1 THR A 33 3.680 16.882 -18.622 1.00 61.30 H new ATOM 0 HG21 THR A 33 5.089 14.170 -18.761 1.00 45.04 H new ATOM 0 HG22 THR A 33 5.583 14.181 -17.052 1.00 45.04 H new ATOM 0 HG23 THR A 33 3.918 14.621 -17.499 1.00 45.04 H new