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 150:sc= -0.201 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.207 K(o=0.006,f=-0.96) USER MOD Single : A 1 GLU N :NH3+ 133:sc= 0.1 (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= -1.96 K(o=-2,f=-0.15) 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=-0.0089) USER MOD Single : A 33 THR OG1 : rot -42:sc= -0.564 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.453 -0.010 -0.037 1.00 4.11 N ATOM 2 CA GLU A 1 2.352 0.096 -1.180 1.00 63.32 C ATOM 3 C GLU A 1 2.097 1.385 -1.956 1.00 21.13 C ATOM 4 O GLU A 1 1.086 2.057 -1.750 1.00 30.02 O ATOM 5 CB GLU A 1 2.181 -1.111 -2.105 1.00 70.11 C ATOM 6 CG GLU A 1 3.186 -2.222 -1.849 1.00 13.21 C ATOM 7 CD GLU A 1 2.904 -3.465 -2.671 1.00 13.43 C ATOM 8 OE1 GLU A 1 1.965 -4.209 -2.319 1.00 11.22 O ATOM 9 OE2 GLU A 1 3.622 -3.692 -3.666 1.00 65.43 O ATOM 0 H1 GLU A 1 1.036 -0.962 -0.010 1.00 4.11 H new ATOM 0 H2 GLU A 1 1.985 0.160 0.840 1.00 4.11 H new ATOM 0 H3 GLU A 1 0.695 0.697 -0.125 1.00 4.11 H new ATOM 0 HA GLU A 1 3.375 0.115 -0.804 1.00 63.32 H new ATOM 0 HB2 GLU A 1 1.173 -1.510 -1.986 1.00 70.11 H new ATOM 0 HB3 GLU A 1 2.273 -0.781 -3.140 1.00 70.11 H new ATOM 0 HG2 GLU A 1 4.188 -1.860 -2.077 1.00 13.21 H new ATOM 0 HG3 GLU A 1 3.174 -2.481 -0.790 1.00 13.21 H new ATOM 16 N CYS A 2 3.021 1.724 -2.848 1.00 3.50 N ATOM 17 CA CYS A 2 2.899 2.933 -3.654 1.00 60.24 C ATOM 18 C CYS A 2 1.897 2.731 -4.788 1.00 2.33 C ATOM 19 O CYS A 2 1.739 1.623 -5.300 1.00 51.33 O ATOM 20 CB CYS A 2 4.261 3.329 -4.227 1.00 62.34 C ATOM 21 SG CYS A 2 4.856 2.234 -5.556 1.00 74.53 S ATOM 0 H CYS A 2 3.863 1.178 -3.031 1.00 3.50 H new ATOM 0 HA CYS A 2 2.537 3.734 -3.010 1.00 60.24 H new ATOM 0 HB2 CYS A 2 4.200 4.348 -4.610 1.00 62.34 H new ATOM 0 HB3 CYS A 2 4.994 3.336 -3.421 1.00 62.34 H new ATOM 26 N ARG A 3 1.224 3.810 -5.174 1.00 11.24 N ATOM 27 CA ARG A 3 0.237 3.752 -6.245 1.00 40.21 C ATOM 28 C ARG A 3 0.844 4.207 -7.569 1.00 4.52 C ATOM 29 O ARG A 3 1.846 4.924 -7.590 1.00 73.33 O ATOM 30 CB ARG A 3 -0.973 4.623 -5.901 1.00 21.33 C ATOM 31 CG ARG A 3 -1.606 4.283 -4.561 1.00 71.04 C ATOM 32 CD ARG A 3 -3.053 3.845 -4.725 1.00 31.34 C ATOM 33 NE ARG A 3 -3.559 3.173 -3.531 1.00 34.41 N ATOM 34 CZ ARG A 3 -4.724 2.536 -3.484 1.00 71.44 C ATOM 35 NH1 ARG A 3 -5.499 2.484 -4.559 1.00 44.03 N ATOM 36 NH2 ARG A 3 -5.116 1.948 -2.361 1.00 40.11 N ATOM 0 H ARG A 3 1.344 4.735 -4.761 1.00 11.24 H new ATOM 0 HA ARG A 3 -0.087 2.717 -6.350 1.00 40.21 H new ATOM 0 HB2 ARG A 3 -0.667 5.669 -5.894 1.00 21.33 H new ATOM 0 HB3 ARG A 3 -1.722 4.515 -6.685 1.00 21.33 H new ATOM 0 HG2 ARG A 3 -1.036 3.488 -4.079 1.00 71.04 H new ATOM 0 HG3 ARG A 3 -1.560 5.152 -3.904 1.00 71.04 H new ATOM 0 HD2 ARG A 3 -3.673 4.715 -4.942 1.00 31.34 H new ATOM 0 HD3 ARG A 3 -3.134 3.174 -5.581 1.00 31.34 H new ATOM 0 HE ARG A 3 -2.987 3.194 -2.687 1.00 34.41 H new ATOM 0 HH11 ARG A 3 -5.201 2.934 -5.425 1.00 44.03 H new ATOM 0 HH12 ARG A 3 -6.393 1.994 -4.520 1.00 44.03 H new ATOM 0 HH21 ARG A 3 -4.523 1.985 -1.532 1.00 40.11 H new ATOM 0 HH22 ARG A 3 -6.011 1.459 -2.327 1.00 40.11 H new ATOM 50 N TYR A 4 0.232 3.787 -8.670 1.00 65.31 N ATOM 51 CA TYR A 4 0.714 4.148 -9.998 1.00 3.51 C ATOM 52 C TYR A 4 -0.115 5.285 -10.588 1.00 34.14 C ATOM 53 O TYR A 4 -0.964 5.865 -9.910 1.00 43.11 O ATOM 54 CB TYR A 4 0.671 2.935 -10.927 1.00 74.55 C ATOM 55 CG TYR A 4 -0.707 2.328 -11.067 1.00 54.22 C ATOM 56 CD1 TYR A 4 -1.145 1.340 -10.194 1.00 61.34 C ATOM 57 CD2 TYR A 4 -1.572 2.745 -12.072 1.00 34.33 C ATOM 58 CE1 TYR A 4 -2.403 0.782 -10.319 1.00 2.50 C ATOM 59 CE2 TYR A 4 -2.833 2.194 -12.203 1.00 3.21 C ATOM 60 CZ TYR A 4 -3.243 1.213 -11.325 1.00 10.15 C ATOM 61 OH TYR A 4 -4.497 0.662 -11.451 1.00 74.40 O ATOM 0 H TYR A 4 -0.599 3.196 -8.669 1.00 65.31 H new ATOM 0 HA TYR A 4 1.746 4.487 -9.902 1.00 3.51 H new ATOM 0 HB2 TYR A 4 1.031 3.230 -11.913 1.00 74.55 H new ATOM 0 HB3 TYR A 4 1.357 2.176 -10.551 1.00 74.55 H new ATOM 0 HD1 TYR A 4 -0.491 1.002 -9.404 1.00 61.34 H new ATOM 0 HD2 TYR A 4 -1.254 3.512 -12.762 1.00 34.33 H new ATOM 0 HE1 TYR A 4 -2.727 0.013 -9.633 1.00 2.50 H new ATOM 0 HE2 TYR A 4 -3.493 2.530 -12.989 1.00 3.21 H new ATOM 0 HH TYR A 4 -4.962 1.076 -12.208 1.00 74.40 H new ATOM 71 N TRP A 5 0.136 5.596 -11.854 1.00 11.11 N ATOM 72 CA TRP A 5 -0.588 6.663 -12.537 1.00 23.33 C ATOM 73 C TRP A 5 -2.094 6.494 -12.368 1.00 25.34 C ATOM 74 O TRP A 5 -2.626 5.394 -12.524 1.00 13.11 O ATOM 75 CB TRP A 5 -0.228 6.681 -14.023 1.00 62.32 C ATOM 76 CG TRP A 5 -0.528 7.988 -14.691 1.00 53.33 C ATOM 77 CD1 TRP A 5 -0.199 9.234 -14.239 1.00 40.34 C ATOM 78 CD2 TRP A 5 -1.220 8.179 -15.930 1.00 60.43 C ATOM 79 NE1 TRP A 5 -0.644 10.188 -15.123 1.00 34.31 N ATOM 80 CE2 TRP A 5 -1.273 9.566 -16.169 1.00 31.20 C ATOM 81 CE3 TRP A 5 -1.798 7.312 -16.862 1.00 44.33 C ATOM 82 CZ2 TRP A 5 -1.882 10.103 -17.300 1.00 10.52 C ATOM 83 CZ3 TRP A 5 -2.402 7.847 -17.984 1.00 2.50 C ATOM 84 CH2 TRP A 5 -2.440 9.232 -18.196 1.00 3.14 C ATOM 0 H TRP A 5 0.835 5.125 -12.429 1.00 11.11 H new ATOM 0 HA TRP A 5 -0.295 7.612 -12.088 1.00 23.33 H new ATOM 0 HB2 TRP A 5 0.833 6.459 -14.135 1.00 62.32 H new ATOM 0 HB3 TRP A 5 -0.775 5.887 -14.532 1.00 62.32 H new ATOM 0 HD1 TRP A 5 0.333 9.440 -13.322 1.00 40.34 H new ATOM 0 HE1 TRP A 5 -0.525 11.196 -15.017 1.00 34.31 H new ATOM 0 HE3 TRP A 5 -1.773 6.243 -16.708 1.00 44.33 H new ATOM 0 HZ2 TRP A 5 -1.913 11.170 -17.465 1.00 10.52 H new ATOM 0 HZ3 TRP A 5 -2.853 7.186 -18.710 1.00 2.50 H new ATOM 0 HH2 TRP A 5 -2.919 9.619 -19.083 1.00 3.14 H new ATOM 95 N LEU A 6 -2.775 7.588 -12.048 1.00 11.21 N ATOM 96 CA LEU A 6 -4.221 7.561 -11.858 1.00 32.21 C ATOM 97 C LEU A 6 -4.611 6.541 -10.793 1.00 33.11 C ATOM 98 O LEU A 6 -5.732 6.033 -10.786 1.00 2.23 O ATOM 99 CB LEU A 6 -4.923 7.231 -13.177 1.00 4.42 C ATOM 100 CG LEU A 6 -4.390 7.949 -14.418 1.00 30.14 C ATOM 101 CD1 LEU A 6 -5.304 7.706 -15.608 1.00 72.24 C ATOM 102 CD2 LEU A 6 -4.245 9.440 -14.150 1.00 64.12 C ATOM 0 H LEU A 6 -2.349 8.505 -11.915 1.00 11.21 H new ATOM 0 HA LEU A 6 -4.537 8.549 -11.523 1.00 32.21 H new ATOM 0 HB2 LEU A 6 -4.852 6.156 -13.345 1.00 4.42 H new ATOM 0 HB3 LEU A 6 -5.982 7.468 -13.071 1.00 4.42 H new ATOM 0 HG LEU A 6 -3.405 7.545 -14.654 1.00 30.14 H new ATOM 0 HD11 LEU A 6 -4.909 8.224 -16.482 1.00 72.24 H new ATOM 0 HD12 LEU A 6 -5.357 6.637 -15.814 1.00 72.24 H new ATOM 0 HD13 LEU A 6 -6.302 8.082 -15.383 1.00 72.24 H new ATOM 0 HD21 LEU A 6 -3.865 9.935 -15.044 1.00 64.12 H new ATOM 0 HD22 LEU A 6 -5.217 9.859 -13.889 1.00 64.12 H new ATOM 0 HD23 LEU A 6 -3.549 9.595 -13.325 1.00 64.12 H new ATOM 114 N GLY A 7 -3.678 6.247 -9.892 1.00 73.11 N ATOM 115 CA GLY A 7 -3.944 5.291 -8.833 1.00 74.34 C ATOM 116 C GLY A 7 -4.904 5.831 -7.792 1.00 75.12 C ATOM 117 O GLY A 7 -5.756 5.102 -7.286 1.00 13.04 O ATOM 0 H GLY A 7 -2.743 6.654 -9.877 1.00 73.11 H new ATOM 0 HA2 GLY A 7 -4.357 4.380 -9.266 1.00 74.34 H new ATOM 0 HA3 GLY A 7 -3.006 5.018 -8.350 1.00 74.34 H new ATOM 121 N GLY A 8 -4.766 7.114 -7.470 1.00 61.42 N ATOM 122 CA GLY A 8 -5.633 7.728 -6.483 1.00 14.44 C ATOM 123 C GLY A 8 -4.965 7.867 -5.129 1.00 62.52 C ATOM 124 O GLY A 8 -5.140 7.020 -4.252 1.00 53.03 O ATOM 0 H GLY A 8 -4.069 7.738 -7.876 1.00 61.42 H new ATOM 0 HA2 GLY A 8 -5.940 8.713 -6.836 1.00 14.44 H new ATOM 0 HA3 GLY A 8 -6.539 7.131 -6.378 1.00 14.44 H new ATOM 128 N CYS A 9 -4.194 8.935 -4.958 1.00 52.41 N ATOM 129 CA CYS A 9 -3.494 9.181 -3.703 1.00 54.30 C ATOM 130 C CYS A 9 -4.439 9.771 -2.660 1.00 52.41 C ATOM 131 O CYS A 9 -5.647 9.860 -2.881 1.00 30.53 O ATOM 132 CB CYS A 9 -2.313 10.127 -3.930 1.00 72.22 C ATOM 133 SG CYS A 9 -2.795 11.850 -4.272 1.00 12.04 S ATOM 0 H CYS A 9 -4.038 9.645 -5.674 1.00 52.41 H new ATOM 0 HA CYS A 9 -3.120 8.227 -3.331 1.00 54.30 H new ATOM 0 HB2 CYS A 9 -1.672 10.109 -3.049 1.00 72.22 H new ATOM 0 HB3 CYS A 9 -1.718 9.755 -4.764 1.00 72.22 H new ATOM 138 N SER A 10 -3.880 10.174 -1.524 1.00 2.54 N ATOM 139 CA SER A 10 -4.672 10.753 -0.445 1.00 11.12 C ATOM 140 C SER A 10 -3.800 11.603 0.475 1.00 63.55 C ATOM 141 O SER A 10 -2.644 11.887 0.163 1.00 64.30 O ATOM 142 CB SER A 10 -5.358 9.649 0.362 1.00 71.44 C ATOM 143 OG SER A 10 -6.738 9.924 0.533 1.00 45.10 O ATOM 0 H SER A 10 -2.881 10.110 -1.327 1.00 2.54 H new ATOM 0 HA SER A 10 -5.432 11.394 -0.891 1.00 11.12 H new ATOM 0 HB2 SER A 10 -5.235 8.693 -0.146 1.00 71.44 H new ATOM 0 HB3 SER A 10 -4.879 9.556 1.337 1.00 71.44 H new ATOM 0 HG SER A 10 -7.154 9.203 1.050 1.00 45.10 H new ATOM 149 N ALA A 11 -4.363 12.005 1.609 1.00 31.30 N ATOM 150 CA ALA A 11 -3.637 12.820 2.575 1.00 34.23 C ATOM 151 C ALA A 11 -2.589 11.994 3.313 1.00 62.14 C ATOM 152 O ALA A 11 -1.623 12.535 3.849 1.00 62.01 O ATOM 153 CB ALA A 11 -4.605 13.452 3.565 1.00 51.35 C ATOM 0 H ALA A 11 -5.320 11.780 1.882 1.00 31.30 H new ATOM 0 HA ALA A 11 -3.121 13.611 2.031 1.00 34.23 H new ATOM 0 HB1 ALA A 11 -4.049 14.058 4.281 1.00 51.35 H new ATOM 0 HB2 ALA A 11 -5.314 14.083 3.029 1.00 51.35 H new ATOM 0 HB3 ALA A 11 -5.146 12.668 4.096 1.00 51.35 H new ATOM 159 N GLY A 12 -2.786 10.679 3.336 1.00 54.12 N ATOM 160 CA GLY A 12 -1.850 9.800 4.011 1.00 2.00 C ATOM 161 C GLY A 12 -1.331 8.700 3.106 1.00 54.10 C ATOM 162 O GLY A 12 -0.847 7.674 3.582 1.00 65.03 O ATOM 0 H GLY A 12 -3.578 10.207 2.899 1.00 54.12 H new ATOM 0 HA2 GLY A 12 -1.010 10.386 4.384 1.00 2.00 H new ATOM 0 HA3 GLY A 12 -2.337 9.353 4.878 1.00 2.00 H new ATOM 166 N GLN A 13 -1.435 8.914 1.798 1.00 32.13 N ATOM 167 CA GLN A 13 -0.975 7.930 0.825 1.00 2.51 C ATOM 168 C GLN A 13 0.269 8.427 0.096 1.00 42.30 C ATOM 169 O GLN A 13 0.713 9.558 0.301 1.00 73.11 O ATOM 170 CB GLN A 13 -2.083 7.623 -0.184 1.00 23.44 C ATOM 171 CG GLN A 13 -2.845 6.343 0.122 1.00 51.43 C ATOM 172 CD GLN A 13 -3.748 5.916 -1.019 1.00 24.52 C ATOM 173 OE1 GLN A 13 -4.935 5.657 -0.822 1.00 73.53 O ATOM 174 NE2 GLN A 13 -3.188 5.839 -2.220 1.00 43.25 N ATOM 0 H GLN A 13 -1.833 9.759 1.388 1.00 32.13 H new ATOM 0 HA GLN A 13 -0.719 7.017 1.362 1.00 2.51 H new ATOM 0 HB2 GLN A 13 -2.784 8.457 -0.207 1.00 23.44 H new ATOM 0 HB3 GLN A 13 -1.646 7.547 -1.180 1.00 23.44 H new ATOM 0 HG2 GLN A 13 -2.135 5.544 0.337 1.00 51.43 H new ATOM 0 HG3 GLN A 13 -3.445 6.487 1.021 1.00 51.43 H new ATOM 0 HE21 GLN A 13 -2.200 6.063 -2.337 1.00 43.25 H new ATOM 0 HE22 GLN A 13 -3.746 5.556 -3.026 1.00 43.25 H new ATOM 183 N THR A 14 0.830 7.575 -0.757 1.00 33.14 N ATOM 184 CA THR A 14 2.023 7.926 -1.515 1.00 45.31 C ATOM 185 C THR A 14 1.917 7.450 -2.959 1.00 42.23 C ATOM 186 O THR A 14 1.035 6.661 -3.301 1.00 4.45 O ATOM 187 CB THR A 14 3.291 7.323 -0.880 1.00 15.53 C ATOM 188 OG1 THR A 14 3.112 7.188 0.535 1.00 62.34 O ATOM 189 CG2 THR A 14 4.505 8.196 -1.161 1.00 74.44 C ATOM 0 H THR A 14 0.476 6.636 -0.940 1.00 33.14 H new ATOM 0 HA THR A 14 2.099 9.013 -1.498 1.00 45.31 H new ATOM 0 HB THR A 14 3.460 6.341 -1.321 1.00 15.53 H new ATOM 0 HG1 THR A 14 3.921 6.803 0.932 1.00 62.34 H new ATOM 0 HG21 THR A 14 5.388 7.750 -0.703 1.00 74.44 H new ATOM 0 HG22 THR A 14 4.655 8.274 -2.238 1.00 74.44 H new ATOM 0 HG23 THR A 14 4.343 9.190 -0.744 1.00 74.44 H new ATOM 197 N CYS A 15 2.821 7.934 -3.805 1.00 23.53 N ATOM 198 CA CYS A 15 2.830 7.557 -5.213 1.00 51.42 C ATOM 199 C CYS A 15 4.184 6.977 -5.613 1.00 15.20 C ATOM 200 O CYS A 15 5.230 7.451 -5.169 1.00 20.51 O ATOM 201 CB CYS A 15 2.504 8.769 -6.088 1.00 54.23 C ATOM 202 SG CYS A 15 0.844 9.466 -5.805 1.00 24.21 S ATOM 0 H CYS A 15 3.557 8.588 -3.539 1.00 23.53 H new ATOM 0 HA CYS A 15 2.068 6.792 -5.364 1.00 51.42 H new ATOM 0 HB2 CYS A 15 3.248 9.545 -5.907 1.00 54.23 H new ATOM 0 HB3 CYS A 15 2.592 8.481 -7.136 1.00 54.23 H new ATOM 207 N CYS A 16 4.155 5.949 -6.455 1.00 1.44 N ATOM 208 CA CYS A 16 5.378 5.303 -6.915 1.00 42.42 C ATOM 209 C CYS A 16 6.340 6.325 -7.515 1.00 23.12 C ATOM 210 O CYS A 16 6.007 7.502 -7.653 1.00 3.24 O ATOM 211 CB CYS A 16 5.052 4.225 -7.950 1.00 53.13 C ATOM 212 SG CYS A 16 4.097 2.823 -7.287 1.00 74.31 S ATOM 0 H CYS A 16 3.297 5.546 -6.832 1.00 1.44 H new ATOM 0 HA CYS A 16 5.859 4.838 -6.055 1.00 42.42 H new ATOM 0 HB2 CYS A 16 4.491 4.679 -8.767 1.00 53.13 H new ATOM 0 HB3 CYS A 16 5.984 3.849 -8.373 1.00 53.13 H new ATOM 217 N LYS A 17 7.535 5.866 -7.870 1.00 65.02 N ATOM 218 CA LYS A 17 8.547 6.737 -8.457 1.00 12.43 C ATOM 219 C LYS A 17 8.055 7.333 -9.772 1.00 63.33 C ATOM 220 O LYS A 17 7.173 6.776 -10.426 1.00 33.21 O ATOM 221 CB LYS A 17 9.845 5.962 -8.689 1.00 63.43 C ATOM 222 CG LYS A 17 11.047 6.852 -8.953 1.00 50.32 C ATOM 223 CD LYS A 17 12.318 6.264 -8.363 1.00 74.22 C ATOM 224 CE LYS A 17 12.820 7.088 -7.187 1.00 73.34 C ATOM 225 NZ LYS A 17 13.557 6.252 -6.199 1.00 54.32 N ATOM 0 H LYS A 17 7.827 4.895 -7.761 1.00 65.02 H new ATOM 0 HA LYS A 17 8.739 7.552 -7.759 1.00 12.43 H new ATOM 0 HB2 LYS A 17 10.048 5.341 -7.817 1.00 63.43 H new ATOM 0 HB3 LYS A 17 9.710 5.288 -9.535 1.00 63.43 H new ATOM 0 HG2 LYS A 17 11.172 6.986 -10.027 1.00 50.32 H new ATOM 0 HG3 LYS A 17 10.870 7.839 -8.527 1.00 50.32 H new ATOM 0 HD2 LYS A 17 12.130 5.241 -8.038 1.00 74.22 H new ATOM 0 HD3 LYS A 17 13.089 6.217 -9.132 1.00 74.22 H new ATOM 0 HE2 LYS A 17 13.474 7.881 -7.551 1.00 73.34 H new ATOM 0 HE3 LYS A 17 11.976 7.572 -6.696 1.00 73.34 H new ATOM 0 HZ1 LYS A 17 13.883 6.850 -5.413 1.00 54.32 H new ATOM 0 HZ2 LYS A 17 12.926 5.511 -5.832 1.00 54.32 H new ATOM 0 HZ3 LYS A 17 14.377 5.810 -6.661 1.00 54.32 H new ATOM 239 N HIS A 18 8.633 8.467 -10.156 1.00 22.31 N ATOM 240 CA HIS A 18 8.255 9.136 -11.395 1.00 51.34 C ATOM 241 C HIS A 18 6.792 9.568 -11.355 1.00 60.22 C ATOM 242 O HIS A 18 6.170 9.787 -12.395 1.00 52.23 O ATOM 243 CB HIS A 18 8.494 8.214 -12.591 1.00 41.34 C ATOM 244 CG HIS A 18 9.791 8.471 -13.295 1.00 71.24 C ATOM 245 ND1 HIS A 18 9.883 8.663 -14.658 1.00 35.32 N ATOM 246 CD2 HIS A 18 11.054 8.568 -12.817 1.00 54.25 C ATOM 247 CE1 HIS A 18 11.146 8.865 -14.988 1.00 14.43 C ATOM 248 NE2 HIS A 18 11.877 8.814 -13.889 1.00 33.51 N ATOM 0 H HIS A 18 9.365 8.941 -9.627 1.00 22.31 H new ATOM 0 HA HIS A 18 8.875 10.026 -11.502 1.00 51.34 H new ATOM 0 HB2 HIS A 18 8.473 7.179 -12.251 1.00 41.34 H new ATOM 0 HB3 HIS A 18 7.675 8.333 -13.300 1.00 41.34 H new ATOM 0 HD2 HIS A 18 11.358 8.470 -11.785 1.00 54.25 H new ATOM 0 HE1 HIS A 18 11.518 9.042 -15.986 1.00 14.43 H new ATOM 0 HE2 HIS A 18 12.889 8.937 -13.844 1.00 33.51 H new ATOM 256 N LEU A 19 6.248 9.687 -10.149 1.00 24.21 N ATOM 257 CA LEU A 19 4.858 10.091 -9.973 1.00 11.41 C ATOM 258 C LEU A 19 4.707 11.010 -8.765 1.00 11.23 C ATOM 259 O LEU A 19 5.556 11.026 -7.874 1.00 1.04 O ATOM 260 CB LEU A 19 3.965 8.861 -9.807 1.00 21.53 C ATOM 261 CG LEU A 19 3.967 7.868 -10.970 1.00 24.23 C ATOM 262 CD1 LEU A 19 3.709 6.456 -10.467 1.00 14.00 C ATOM 263 CD2 LEU A 19 2.930 8.264 -12.011 1.00 24.42 C ATOM 0 H LEU A 19 6.749 9.509 -9.278 1.00 24.21 H new ATOM 0 HA LEU A 19 4.549 10.638 -10.864 1.00 11.41 H new ATOM 0 HB2 LEU A 19 4.272 8.333 -8.904 1.00 21.53 H new ATOM 0 HB3 LEU A 19 2.941 9.199 -9.646 1.00 21.53 H new ATOM 0 HG LEU A 19 4.950 7.890 -11.440 1.00 24.23 H new ATOM 0 HD11 LEU A 19 3.714 5.763 -11.309 1.00 14.00 H new ATOM 0 HD12 LEU A 19 4.489 6.173 -9.760 1.00 14.00 H new ATOM 0 HD13 LEU A 19 2.739 6.418 -9.972 1.00 14.00 H new ATOM 0 HD21 LEU A 19 2.945 7.546 -12.831 1.00 24.42 H new ATOM 0 HD22 LEU A 19 1.940 8.272 -11.554 1.00 24.42 H new ATOM 0 HD23 LEU A 19 3.160 9.258 -12.394 1.00 24.42 H new ATOM 275 N VAL A 20 3.619 11.773 -8.740 1.00 52.33 N ATOM 276 CA VAL A 20 3.354 12.693 -7.640 1.00 21.50 C ATOM 277 C VAL A 20 1.874 12.700 -7.274 1.00 23.34 C ATOM 278 O VAL A 20 1.008 12.599 -8.143 1.00 33.43 O ATOM 279 CB VAL A 20 3.792 14.127 -7.989 1.00 42.24 C ATOM 280 CG1 VAL A 20 5.308 14.248 -7.948 1.00 31.01 C ATOM 281 CG2 VAL A 20 3.254 14.531 -9.354 1.00 22.41 C ATOM 0 H VAL A 20 2.906 11.772 -9.470 1.00 52.33 H new ATOM 0 HA VAL A 20 3.935 12.342 -6.787 1.00 21.50 H new ATOM 0 HB VAL A 20 3.377 14.806 -7.244 1.00 42.24 H new ATOM 0 HG11 VAL A 20 5.598 15.269 -8.197 1.00 31.01 H new ATOM 0 HG12 VAL A 20 5.666 14.003 -6.948 1.00 31.01 H new ATOM 0 HG13 VAL A 20 5.748 13.559 -8.669 1.00 31.01 H new ATOM 0 HG21 VAL A 20 3.573 15.547 -9.585 1.00 22.41 H new ATOM 0 HG22 VAL A 20 3.638 13.849 -10.113 1.00 22.41 H new ATOM 0 HG23 VAL A 20 2.165 14.486 -9.344 1.00 22.41 H new ATOM 291 N CYS A 21 1.591 12.820 -5.981 1.00 40.20 N ATOM 292 CA CYS A 21 0.216 12.841 -5.498 1.00 32.13 C ATOM 293 C CYS A 21 -0.483 14.137 -5.900 1.00 23.31 C ATOM 294 O CYS A 21 -0.364 15.155 -5.219 1.00 44.43 O ATOM 295 CB CYS A 21 0.185 12.683 -3.976 1.00 43.32 C ATOM 296 SG CYS A 21 -1.464 12.915 -3.237 1.00 44.35 S ATOM 0 H CYS A 21 2.296 12.904 -5.249 1.00 40.20 H new ATOM 0 HA CYS A 21 -0.315 12.006 -5.954 1.00 32.13 H new ATOM 0 HB2 CYS A 21 0.551 11.689 -3.717 1.00 43.32 H new ATOM 0 HB3 CYS A 21 0.874 13.402 -3.533 1.00 43.32 H new ATOM 301 N SER A 22 -1.212 14.089 -7.010 1.00 42.33 N ATOM 302 CA SER A 22 -1.927 15.260 -7.506 1.00 21.33 C ATOM 303 C SER A 22 -3.152 15.552 -6.645 1.00 74.04 C ATOM 304 O SER A 22 -4.194 14.913 -6.792 1.00 72.41 O ATOM 305 CB SER A 22 -2.350 15.047 -8.961 1.00 1.15 C ATOM 306 OG SER A 22 -2.595 16.284 -9.606 1.00 52.43 O ATOM 0 H SER A 22 -1.323 13.253 -7.583 1.00 42.33 H new ATOM 0 HA SER A 22 -1.255 16.116 -7.453 1.00 21.33 H new ATOM 0 HB2 SER A 22 -1.570 14.503 -9.494 1.00 1.15 H new ATOM 0 HB3 SER A 22 -3.248 14.431 -8.996 1.00 1.15 H new ATOM 0 HG SER A 22 -2.391 16.201 -10.561 1.00 52.43 H new ATOM 312 N ARG A 23 -3.019 16.523 -5.747 1.00 72.53 N ATOM 313 CA ARG A 23 -4.114 16.900 -4.862 1.00 33.32 C ATOM 314 C ARG A 23 -5.256 17.536 -5.649 1.00 62.15 C ATOM 315 O ARG A 23 -6.399 17.564 -5.192 1.00 64.45 O ATOM 316 CB ARG A 23 -3.619 17.870 -3.788 1.00 21.34 C ATOM 317 CG ARG A 23 -2.614 17.254 -2.828 1.00 33.15 C ATOM 318 CD ARG A 23 -2.869 17.696 -1.395 1.00 52.42 C ATOM 319 NE ARG A 23 -4.017 17.012 -0.807 1.00 30.52 N ATOM 320 CZ ARG A 23 -4.001 15.736 -0.435 1.00 5.42 C ATOM 321 NH1 ARG A 23 -2.901 15.012 -0.589 1.00 71.40 N ATOM 322 NH2 ARG A 23 -5.085 15.184 0.093 1.00 13.03 N ATOM 0 H ARG A 23 -2.164 17.063 -5.613 1.00 72.53 H new ATOM 0 HA ARG A 23 -4.487 15.995 -4.382 1.00 33.32 H new ATOM 0 HB2 ARG A 23 -3.164 18.734 -4.272 1.00 21.34 H new ATOM 0 HB3 ARG A 23 -4.474 18.237 -3.220 1.00 21.34 H new ATOM 0 HG2 ARG A 23 -2.669 16.167 -2.890 1.00 33.15 H new ATOM 0 HG3 ARG A 23 -1.604 17.539 -3.124 1.00 33.15 H new ATOM 0 HD2 ARG A 23 -1.982 17.500 -0.792 1.00 52.42 H new ATOM 0 HD3 ARG A 23 -3.038 18.773 -1.372 1.00 52.42 H new ATOM 0 HE ARG A 23 -4.878 17.542 -0.674 1.00 30.52 H new ATOM 0 HH11 ARG A 23 -2.065 15.434 -0.994 1.00 71.40 H new ATOM 0 HH12 ARG A 23 -2.891 14.033 -0.303 1.00 71.40 H new ATOM 0 HH21 ARG A 23 -5.932 15.739 0.214 1.00 13.03 H new ATOM 0 HH22 ARG A 23 -5.071 14.205 0.378 1.00 13.03 H new ATOM 336 N ARG A 24 -4.938 18.046 -6.835 1.00 3.44 N ATOM 337 CA ARG A 24 -5.936 18.684 -7.685 1.00 22.12 C ATOM 338 C ARG A 24 -6.676 17.647 -8.525 1.00 13.41 C ATOM 339 O ARG A 24 -7.907 17.613 -8.545 1.00 11.24 O ATOM 340 CB ARG A 24 -5.274 19.718 -8.598 1.00 21.52 C ATOM 341 CG ARG A 24 -4.974 21.037 -7.906 1.00 45.33 C ATOM 342 CD ARG A 24 -5.240 22.220 -8.824 1.00 1.30 C ATOM 343 NE ARG A 24 -4.068 23.081 -8.962 1.00 30.13 N ATOM 344 CZ ARG A 24 -3.018 22.778 -9.717 1.00 75.14 C ATOM 345 NH1 ARG A 24 -2.995 21.642 -10.400 1.00 62.41 N ATOM 346 NH2 ARG A 24 -1.990 23.613 -9.792 1.00 23.33 N ATOM 0 H ARG A 24 -3.997 18.030 -7.229 1.00 3.44 H new ATOM 0 HA ARG A 24 -6.657 19.188 -7.041 1.00 22.12 H new ATOM 0 HB2 ARG A 24 -4.345 19.303 -8.989 1.00 21.52 H new ATOM 0 HB3 ARG A 24 -5.924 19.905 -9.452 1.00 21.52 H new ATOM 0 HG2 ARG A 24 -5.587 21.126 -7.009 1.00 45.33 H new ATOM 0 HG3 ARG A 24 -3.933 21.052 -7.584 1.00 45.33 H new ATOM 0 HD2 ARG A 24 -5.540 21.856 -9.807 1.00 1.30 H new ATOM 0 HD3 ARG A 24 -6.074 22.803 -8.432 1.00 1.30 H new ATOM 0 HE ARG A 24 -4.055 23.963 -8.450 1.00 30.13 H new ATOM 0 HH11 ARG A 24 -3.785 20.999 -10.346 1.00 62.41 H new ATOM 0 HH12 ARG A 24 -2.188 21.411 -10.979 1.00 62.41 H new ATOM 0 HH21 ARG A 24 -2.005 24.489 -9.270 1.00 23.33 H new ATOM 0 HH22 ARG A 24 -1.184 23.379 -10.372 1.00 23.33 H new ATOM 360 N HIS A 25 -5.918 16.804 -9.218 1.00 71.02 N ATOM 361 CA HIS A 25 -6.502 15.766 -10.060 1.00 52.24 C ATOM 362 C HIS A 25 -7.156 14.681 -9.210 1.00 72.05 C ATOM 363 O HIS A 25 -8.134 14.060 -9.624 1.00 73.20 O ATOM 364 CB HIS A 25 -5.432 15.149 -10.962 1.00 14.03 C ATOM 365 CG HIS A 25 -5.158 15.947 -12.199 1.00 54.21 C ATOM 366 ND1 HIS A 25 -5.813 15.733 -13.393 1.00 72.55 N ATOM 367 CD2 HIS A 25 -4.295 16.966 -12.423 1.00 34.34 C ATOM 368 CE1 HIS A 25 -5.364 16.583 -14.299 1.00 4.34 C ATOM 369 NE2 HIS A 25 -4.442 17.343 -13.735 1.00 11.23 N ATOM 0 H HIS A 25 -4.898 16.819 -9.213 1.00 71.02 H new ATOM 0 HA HIS A 25 -7.269 16.227 -10.682 1.00 52.24 H new ATOM 0 HB2 HIS A 25 -4.507 15.044 -10.395 1.00 14.03 H new ATOM 0 HB3 HIS A 25 -5.745 14.145 -11.249 1.00 14.03 H new ATOM 0 HD1 HIS A 25 -6.533 15.028 -13.552 1.00 72.55 H new ATOM 0 HD2 HIS A 25 -3.617 17.401 -11.704 1.00 34.34 H new ATOM 0 HE1 HIS A 25 -5.694 16.646 -15.325 1.00 4.34 H new ATOM 377 N GLY A 26 -6.608 14.458 -8.020 1.00 20.42 N ATOM 378 CA GLY A 26 -7.151 13.447 -7.131 1.00 65.43 C ATOM 379 C GLY A 26 -6.525 12.084 -7.353 1.00 24.13 C ATOM 380 O GLY A 26 -7.064 11.067 -6.916 1.00 12.42 O ATOM 0 H GLY A 26 -5.798 14.959 -7.655 1.00 20.42 H new ATOM 0 HA2 GLY A 26 -6.991 13.753 -6.097 1.00 65.43 H new ATOM 0 HA3 GLY A 26 -8.229 13.377 -7.280 1.00 65.43 H new ATOM 384 N TRP A 27 -5.385 12.062 -8.034 1.00 2.11 N ATOM 385 CA TRP A 27 -4.686 10.813 -8.314 1.00 62.00 C ATOM 386 C TRP A 27 -3.222 11.072 -8.652 1.00 40.44 C ATOM 387 O TRP A 27 -2.842 12.194 -8.990 1.00 23.03 O ATOM 388 CB TRP A 27 -5.365 10.072 -9.467 1.00 10.01 C ATOM 389 CG TRP A 27 -5.395 10.858 -10.742 1.00 53.45 C ATOM 390 CD1 TRP A 27 -4.320 11.307 -11.455 1.00 23.15 C ATOM 391 CD2 TRP A 27 -6.559 11.290 -11.455 1.00 54.35 C ATOM 392 NE1 TRP A 27 -4.745 11.992 -12.567 1.00 70.33 N ATOM 393 CE2 TRP A 27 -6.115 11.995 -12.591 1.00 64.13 C ATOM 394 CE3 TRP A 27 -7.934 11.149 -11.246 1.00 62.34 C ATOM 395 CZ2 TRP A 27 -6.996 12.556 -13.511 1.00 73.13 C ATOM 396 CZ3 TRP A 27 -8.807 11.706 -12.160 1.00 55.32 C ATOM 397 CH2 TRP A 27 -8.336 12.402 -13.282 1.00 15.04 C ATOM 0 H TRP A 27 -4.925 12.895 -8.402 1.00 2.11 H new ATOM 0 HA TRP A 27 -4.728 10.194 -7.418 1.00 62.00 H new ATOM 0 HB2 TRP A 27 -4.844 9.130 -9.641 1.00 10.01 H new ATOM 0 HB3 TRP A 27 -6.386 9.823 -9.178 1.00 10.01 H new ATOM 0 HD1 TRP A 27 -3.287 11.147 -11.184 1.00 23.15 H new ATOM 0 HE1 TRP A 27 -4.139 12.428 -13.262 1.00 70.33 H new ATOM 0 HE3 TRP A 27 -8.307 10.614 -10.385 1.00 62.34 H new ATOM 0 HZ2 TRP A 27 -6.635 13.094 -14.375 1.00 73.13 H new ATOM 0 HZ3 TRP A 27 -9.871 11.604 -12.008 1.00 55.32 H new ATOM 0 HH2 TRP A 27 -9.044 12.825 -13.979 1.00 15.04 H new ATOM 408 N CYS A 28 -2.404 10.029 -8.561 1.00 10.25 N ATOM 409 CA CYS A 28 -0.981 10.144 -8.857 1.00 32.02 C ATOM 410 C CYS A 28 -0.758 10.496 -10.325 1.00 21.03 C ATOM 411 O CYS A 28 -1.248 9.809 -11.221 1.00 31.22 O ATOM 412 CB CYS A 28 -0.262 8.837 -8.519 1.00 65.32 C ATOM 413 SG CYS A 28 -0.467 8.300 -6.791 1.00 22.15 S ATOM 0 H CYS A 28 -2.703 9.094 -8.284 1.00 10.25 H new ATOM 0 HA CYS A 28 -0.571 10.946 -8.243 1.00 32.02 H new ATOM 0 HB2 CYS A 28 -0.631 8.051 -9.178 1.00 65.32 H new ATOM 0 HB3 CYS A 28 0.801 8.955 -8.728 1.00 65.32 H new ATOM 418 N VAL A 29 -0.014 11.571 -10.563 1.00 41.51 N ATOM 419 CA VAL A 29 0.276 12.015 -11.921 1.00 61.35 C ATOM 420 C VAL A 29 1.765 11.903 -12.230 1.00 31.30 C ATOM 421 O VAL A 29 2.593 11.823 -11.322 1.00 73.34 O ATOM 422 CB VAL A 29 -0.175 13.470 -12.145 1.00 53.24 C ATOM 423 CG1 VAL A 29 -1.692 13.572 -12.102 1.00 33.41 C ATOM 424 CG2 VAL A 29 0.459 14.389 -11.112 1.00 54.11 C ATOM 0 H VAL A 29 0.399 12.151 -9.833 1.00 41.51 H new ATOM 0 HA VAL A 29 -0.282 11.362 -12.592 1.00 61.35 H new ATOM 0 HB VAL A 29 0.158 13.787 -13.133 1.00 53.24 H new ATOM 0 HG11 VAL A 29 -1.992 14.608 -12.262 1.00 33.41 H new ATOM 0 HG12 VAL A 29 -2.121 12.945 -12.884 1.00 33.41 H new ATOM 0 HG13 VAL A 29 -2.052 13.237 -11.129 1.00 33.41 H new ATOM 0 HG21 VAL A 29 0.129 15.413 -11.285 1.00 54.11 H new ATOM 0 HG22 VAL A 29 0.158 14.075 -10.112 1.00 54.11 H new ATOM 0 HG23 VAL A 29 1.544 14.338 -11.197 1.00 54.11 H new ATOM 434 N TRP A 30 2.098 11.898 -13.516 1.00 0.15 N ATOM 435 CA TRP A 30 3.488 11.796 -13.944 1.00 45.32 C ATOM 436 C TRP A 30 4.320 12.939 -13.371 1.00 53.04 C ATOM 437 O TRP A 30 4.081 14.107 -13.678 1.00 53.13 O ATOM 438 CB TRP A 30 3.575 11.802 -15.471 1.00 55.33 C ATOM 439 CG TRP A 30 3.033 10.555 -16.102 1.00 12.04 C ATOM 440 CD1 TRP A 30 2.093 10.478 -17.089 1.00 75.40 C ATOM 441 CD2 TRP A 30 3.398 9.207 -15.786 1.00 13.13 C ATOM 442 NE1 TRP A 30 1.851 9.163 -17.406 1.00 70.40 N ATOM 443 CE2 TRP A 30 2.640 8.364 -16.621 1.00 73.43 C ATOM 444 CE3 TRP A 30 4.292 8.631 -14.880 1.00 64.42 C ATOM 445 CZ2 TRP A 30 2.750 6.976 -16.575 1.00 51.43 C ATOM 446 CZ3 TRP A 30 4.400 7.254 -14.836 1.00 23.35 C ATOM 447 CH2 TRP A 30 3.633 6.439 -15.679 1.00 44.11 C ATOM 0 H TRP A 30 1.425 11.963 -14.280 1.00 0.15 H new ATOM 0 HA TRP A 30 3.889 10.855 -13.568 1.00 45.32 H new ATOM 0 HB2 TRP A 30 3.028 12.663 -15.856 1.00 55.33 H new ATOM 0 HB3 TRP A 30 4.616 11.928 -15.768 1.00 55.33 H new ATOM 0 HD1 TRP A 30 1.611 11.326 -17.552 1.00 75.40 H new ATOM 0 HE1 TRP A 30 1.191 8.835 -18.111 1.00 70.40 H new ATOM 0 HE3 TRP A 30 4.888 9.251 -14.226 1.00 64.42 H new ATOM 0 HZ2 TRP A 30 2.159 6.346 -17.224 1.00 51.43 H new ATOM 0 HZ3 TRP A 30 5.088 6.798 -14.139 1.00 23.35 H new ATOM 0 HH2 TRP A 30 3.741 5.366 -15.620 1.00 44.11 H new ATOM 458 N ASP A 31 5.296 12.595 -12.539 1.00 11.13 N ATOM 459 CA ASP A 31 6.164 13.593 -11.924 1.00 74.01 C ATOM 460 C ASP A 31 7.076 14.234 -12.965 1.00 2.54 C ATOM 461 O ASP A 31 7.867 13.553 -13.616 1.00 52.31 O ATOM 462 CB ASP A 31 7.003 12.957 -10.815 1.00 34.42 C ATOM 463 CG ASP A 31 7.757 13.986 -9.997 1.00 21.04 C ATOM 464 OD1 ASP A 31 7.514 15.195 -10.193 1.00 54.23 O ATOM 465 OD2 ASP A 31 8.590 13.582 -9.159 1.00 5.50 O ATOM 0 H ASP A 31 5.506 11.633 -12.274 1.00 11.13 H new ATOM 0 HA ASP A 31 5.534 14.370 -11.491 1.00 74.01 H new ATOM 0 HB2 ASP A 31 6.353 12.380 -10.157 1.00 34.42 H new ATOM 0 HB3 ASP A 31 7.713 12.257 -11.256 1.00 34.42 H new ATOM 470 N GLY A 32 6.960 15.550 -13.116 1.00 11.40 N ATOM 471 CA GLY A 32 7.779 16.262 -14.080 1.00 23.44 C ATOM 472 C GLY A 32 6.970 16.805 -15.240 1.00 14.51 C ATOM 473 O GLY A 32 7.421 17.698 -15.959 1.00 23.42 O ATOM 0 H GLY A 32 6.313 16.136 -12.588 1.00 11.40 H new ATOM 0 HA2 GLY A 32 8.289 17.085 -13.580 1.00 23.44 H new ATOM 0 HA3 GLY A 32 8.550 15.593 -14.461 1.00 23.44 H new ATOM 477 N THR A 33 5.769 16.266 -15.426 1.00 15.43 N ATOM 478 CA THR A 33 4.895 16.701 -16.508 1.00 60.34 C ATOM 479 C THR A 33 3.668 17.427 -15.968 1.00 24.43 C ATOM 480 O THR A 33 3.205 18.405 -16.554 1.00 4.43 O ATOM 481 CB THR A 33 4.434 15.510 -17.371 1.00 4.34 C ATOM 482 OG1 THR A 33 3.451 14.746 -16.665 1.00 31.44 O ATOM 483 CG2 THR A 33 5.612 14.619 -17.735 1.00 72.50 C ATOM 0 H THR A 33 5.379 15.527 -14.841 1.00 15.43 H new ATOM 0 HA THR A 33 5.475 17.386 -17.126 1.00 60.34 H new ATOM 0 HB THR A 33 3.997 15.902 -18.290 1.00 4.34 H new ATOM 0 HG1 THR A 33 3.718 14.657 -15.726 1.00 31.44 H new ATOM 0 HG21 THR A 33 5.263 13.785 -18.344 1.00 72.50 H new ATOM 0 HG22 THR A 33 6.345 15.197 -18.297 1.00 72.50 H new ATOM 0 HG23 THR A 33 6.073 14.235 -16.825 1.00 72.50 H new