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= -0.196 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.21 K(o=0.014,f=-0.97) USER MOD Single : A 1 GLU N :NH3+ -114:sc= -0.0935 (180deg=-1.05) 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 :FLIP amide:sc= -0.155 F(o=-2.1,f=-0.16) 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=-0.0023) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.367 -0.015 -0.023 1.00 51.52 N ATOM 2 CA GLU A 1 2.305 0.099 -1.134 1.00 21.04 C ATOM 3 C GLU A 1 2.067 1.386 -1.918 1.00 11.33 C ATOM 4 O GLU A 1 1.069 2.077 -1.710 1.00 40.45 O ATOM 5 CB GLU A 1 2.177 -1.109 -2.064 1.00 40.11 C ATOM 6 CG GLU A 1 3.075 -2.272 -1.678 1.00 62.25 C ATOM 7 CD GLU A 1 2.925 -2.667 -0.222 1.00 63.32 C ATOM 8 OE1 GLU A 1 1.900 -3.291 0.121 1.00 15.24 O ATOM 9 OE2 GLU A 1 3.835 -2.353 0.574 1.00 53.51 O ATOM 0 H1 GLU A 1 1.886 0.041 0.877 1.00 51.52 H new ATOM 0 H2 GLU A 1 0.675 0.760 -0.072 1.00 51.52 H new ATOM 0 H3 GLU A 1 0.870 -0.927 -0.080 1.00 51.52 H new ATOM 0 HA GLU A 1 3.314 0.127 -0.723 1.00 21.04 H new ATOM 0 HB2 GLU A 1 1.141 -1.447 -2.067 1.00 40.11 H new ATOM 0 HB3 GLU A 1 2.414 -0.800 -3.082 1.00 40.11 H new ATOM 0 HG2 GLU A 1 2.843 -3.130 -2.309 1.00 62.25 H new ATOM 0 HG3 GLU A 1 4.114 -2.004 -1.873 1.00 62.25 H new ATOM 16 N CYS A 2 2.991 1.703 -2.819 1.00 32.32 N ATOM 17 CA CYS A 2 2.884 2.907 -3.634 1.00 71.41 C ATOM 18 C CYS A 2 1.871 2.714 -4.759 1.00 62.51 C ATOM 19 O CYS A 2 1.681 1.602 -5.253 1.00 42.01 O ATOM 20 CB CYS A 2 4.249 3.274 -4.219 1.00 51.42 C ATOM 21 SG CYS A 2 4.815 2.159 -5.544 1.00 12.31 S ATOM 0 H CYS A 2 3.823 1.142 -3.003 1.00 32.32 H new ATOM 0 HA CYS A 2 2.540 3.720 -2.995 1.00 71.41 H new ATOM 0 HB2 CYS A 2 4.204 4.291 -4.609 1.00 51.42 H new ATOM 0 HB3 CYS A 2 4.988 3.273 -3.418 1.00 51.42 H new ATOM 26 N ARG A 3 1.224 3.803 -5.159 1.00 4.50 N ATOM 27 CA ARG A 3 0.231 3.754 -6.225 1.00 13.44 C ATOM 28 C ARG A 3 0.838 4.192 -7.554 1.00 55.44 C ATOM 29 O ARG A 3 1.848 4.895 -7.586 1.00 0.22 O ATOM 30 CB ARG A 3 -0.964 4.646 -5.879 1.00 23.53 C ATOM 31 CG ARG A 3 -1.599 4.319 -4.537 1.00 3.11 C ATOM 32 CD ARG A 3 -3.058 3.920 -4.693 1.00 43.14 C ATOM 33 NE ARG A 3 -3.203 2.626 -5.356 1.00 13.55 N ATOM 34 CZ ARG A 3 -4.312 1.896 -5.306 1.00 41.43 C ATOM 35 NH1 ARG A 3 -5.366 2.331 -4.630 1.00 33.21 N ATOM 36 NH2 ARG A 3 -4.368 0.729 -5.935 1.00 4.20 N ATOM 0 H ARG A 3 1.370 4.731 -4.761 1.00 4.50 H new ATOM 0 HA ARG A 3 -0.110 2.723 -6.323 1.00 13.44 H new ATOM 0 HB2 ARG A 3 -0.641 5.687 -5.874 1.00 23.53 H new ATOM 0 HB3 ARG A 3 -1.717 4.550 -6.661 1.00 23.53 H new ATOM 0 HG2 ARG A 3 -1.048 3.508 -4.061 1.00 3.11 H new ATOM 0 HG3 ARG A 3 -1.526 5.184 -3.878 1.00 3.11 H new ATOM 0 HD2 ARG A 3 -3.530 3.879 -3.711 1.00 43.14 H new ATOM 0 HD3 ARG A 3 -3.583 4.683 -5.268 1.00 43.14 H new ATOM 0 HE ARG A 3 -2.410 2.264 -5.886 1.00 13.55 H new ATOM 0 HH11 ARG A 3 -5.327 3.228 -4.147 1.00 33.21 H new ATOM 0 HH12 ARG A 3 -6.216 1.768 -4.593 1.00 33.21 H new ATOM 0 HH21 ARG A 3 -3.559 0.392 -6.457 1.00 4.20 H new ATOM 0 HH22 ARG A 3 -5.220 0.169 -5.896 1.00 4.20 H new ATOM 50 N TYR A 4 0.215 3.772 -8.650 1.00 12.12 N ATOM 51 CA TYR A 4 0.695 4.118 -9.982 1.00 52.23 C ATOM 52 C TYR A 4 -0.116 5.268 -10.572 1.00 75.21 C ATOM 53 O TYR A 4 -0.951 5.866 -9.893 1.00 4.04 O ATOM 54 CB TYR A 4 0.621 2.901 -10.906 1.00 3.11 C ATOM 55 CG TYR A 4 -0.768 2.318 -11.030 1.00 53.42 C ATOM 56 CD1 TYR A 4 -1.213 1.338 -10.152 1.00 54.10 C ATOM 57 CD2 TYR A 4 -1.637 2.749 -12.026 1.00 2.12 C ATOM 58 CE1 TYR A 4 -2.482 0.803 -10.263 1.00 21.44 C ATOM 59 CE2 TYR A 4 -2.908 2.220 -12.143 1.00 43.20 C ATOM 60 CZ TYR A 4 -3.325 1.247 -11.259 1.00 73.14 C ATOM 61 OH TYR A 4 -4.590 0.717 -11.372 1.00 73.10 O ATOM 0 H TYR A 4 -0.624 3.191 -8.642 1.00 12.12 H new ATOM 0 HA TYR A 4 1.734 4.437 -9.894 1.00 52.23 H new ATOM 0 HB2 TYR A 4 0.976 3.185 -11.896 1.00 3.11 H new ATOM 0 HB3 TYR A 4 1.297 2.131 -10.534 1.00 3.11 H new ATOM 0 HD1 TYR A 4 -0.556 0.988 -9.369 1.00 54.10 H new ATOM 0 HD2 TYR A 4 -1.313 3.510 -12.720 1.00 2.12 H new ATOM 0 HE1 TYR A 4 -2.812 0.041 -9.573 1.00 21.44 H new ATOM 0 HE2 TYR A 4 -3.571 2.566 -12.922 1.00 43.20 H new ATOM 0 HH TYR A 4 -5.055 1.139 -12.124 1.00 73.10 H new ATOM 71 N TRP A 5 0.135 5.570 -11.841 1.00 15.13 N ATOM 72 CA TRP A 5 -0.572 6.648 -12.524 1.00 35.43 C ATOM 73 C TRP A 5 -2.080 6.508 -12.346 1.00 73.42 C ATOM 74 O TRP A 5 -2.634 5.417 -12.494 1.00 13.42 O ATOM 75 CB TRP A 5 -0.220 6.653 -14.012 1.00 50.41 C ATOM 76 CG TRP A 5 -0.500 7.964 -14.684 1.00 21.33 C ATOM 77 CD1 TRP A 5 -0.144 9.205 -14.239 1.00 51.01 C ATOM 78 CD2 TRP A 5 -1.196 8.162 -15.919 1.00 41.10 C ATOM 79 NE1 TRP A 5 -0.577 10.163 -15.124 1.00 10.23 N ATOM 80 CE2 TRP A 5 -1.224 9.549 -16.163 1.00 52.11 C ATOM 81 CE3 TRP A 5 -1.796 7.303 -16.844 1.00 1.23 C ATOM 82 CZ2 TRP A 5 -1.830 10.094 -17.292 1.00 71.33 C ATOM 83 CZ3 TRP A 5 -2.397 7.845 -17.964 1.00 11.33 C ATOM 84 CH2 TRP A 5 -2.410 9.230 -18.181 1.00 20.52 C ATOM 0 H TRP A 5 0.822 5.084 -12.417 1.00 15.13 H new ATOM 0 HA TRP A 5 -0.259 7.593 -12.081 1.00 35.43 H new ATOM 0 HB2 TRP A 5 0.836 6.411 -14.129 1.00 50.41 H new ATOM 0 HB3 TRP A 5 -0.784 5.867 -14.514 1.00 50.41 H new ATOM 0 HD1 TRP A 5 0.398 9.404 -13.326 1.00 51.01 H new ATOM 0 HE1 TRP A 5 -0.439 11.169 -15.023 1.00 10.23 H new ATOM 0 HE3 TRP A 5 -1.790 6.235 -16.686 1.00 1.23 H new ATOM 0 HZ2 TRP A 5 -1.842 11.161 -17.460 1.00 71.33 H new ATOM 0 HZ3 TRP A 5 -2.865 7.190 -18.685 1.00 11.33 H new ATOM 0 HH2 TRP A 5 -2.887 9.623 -19.067 1.00 20.52 H new ATOM 95 N LEU A 6 -2.740 7.616 -12.029 1.00 43.42 N ATOM 96 CA LEU A 6 -4.185 7.617 -11.832 1.00 11.02 C ATOM 97 C LEU A 6 -4.589 6.610 -10.760 1.00 3.04 C ATOM 98 O LEU A 6 -5.718 6.123 -10.745 1.00 33.31 O ATOM 99 CB LEU A 6 -4.899 7.294 -13.146 1.00 11.14 C ATOM 100 CG LEU A 6 -4.358 7.993 -14.393 1.00 43.02 C ATOM 101 CD1 LEU A 6 -5.281 7.760 -15.579 1.00 30.32 C ATOM 102 CD2 LEU A 6 -4.182 9.483 -14.136 1.00 74.43 C ATOM 0 H LEU A 6 -2.297 8.526 -11.903 1.00 43.42 H new ATOM 0 HA LEU A 6 -4.481 8.612 -11.500 1.00 11.02 H new ATOM 0 HB2 LEU A 6 -4.850 6.217 -13.308 1.00 11.14 H new ATOM 0 HB3 LEU A 6 -5.952 7.553 -13.037 1.00 11.14 H new ATOM 0 HG LEU A 6 -3.383 7.568 -14.629 1.00 43.02 H new ATOM 0 HD11 LEU A 6 -4.879 8.265 -16.457 1.00 30.32 H new ATOM 0 HD12 LEU A 6 -5.355 6.691 -15.778 1.00 30.32 H new ATOM 0 HD13 LEU A 6 -6.271 8.157 -15.353 1.00 30.32 H new ATOM 0 HD21 LEU A 6 -3.796 9.964 -15.035 1.00 74.43 H new ATOM 0 HD22 LEU A 6 -5.144 9.923 -13.873 1.00 74.43 H new ATOM 0 HD23 LEU A 6 -3.480 9.630 -13.316 1.00 74.43 H new ATOM 114 N GLY A 7 -3.657 6.304 -9.861 1.00 52.04 N ATOM 115 CA GLY A 7 -3.936 5.358 -8.796 1.00 41.44 C ATOM 116 C GLY A 7 -4.881 5.921 -7.754 1.00 15.30 C ATOM 117 O GLY A 7 -5.754 5.215 -7.252 1.00 34.14 O ATOM 0 H GLY A 7 -2.715 6.694 -9.852 1.00 52.04 H new ATOM 0 HA2 GLY A 7 -4.368 4.453 -9.222 1.00 41.44 H new ATOM 0 HA3 GLY A 7 -3.001 5.070 -8.316 1.00 41.44 H new ATOM 121 N GLY A 8 -4.707 7.198 -7.426 1.00 42.14 N ATOM 122 CA GLY A 8 -5.558 7.833 -6.437 1.00 43.32 C ATOM 123 C GLY A 8 -4.879 7.968 -5.089 1.00 25.02 C ATOM 124 O GLY A 8 -5.063 7.130 -4.206 1.00 30.23 O ATOM 0 H GLY A 8 -3.992 7.804 -7.828 1.00 42.14 H new ATOM 0 HA2 GLY A 8 -5.850 8.821 -6.794 1.00 43.32 H new ATOM 0 HA3 GLY A 8 -6.473 7.252 -6.323 1.00 43.32 H new ATOM 128 N CYS A 9 -4.089 9.025 -4.929 1.00 22.42 N ATOM 129 CA CYS A 9 -3.377 9.266 -3.679 1.00 73.15 C ATOM 130 C CYS A 9 -4.307 9.873 -2.632 1.00 61.25 C ATOM 131 O CYS A 9 -5.515 9.973 -2.844 1.00 14.12 O ATOM 132 CB CYS A 9 -2.185 10.195 -3.918 1.00 71.44 C ATOM 133 SG CYS A 9 -2.646 11.924 -4.258 1.00 10.04 S ATOM 0 H CYS A 9 -3.926 9.728 -5.649 1.00 22.42 H new ATOM 0 HA CYS A 9 -3.014 8.308 -3.306 1.00 73.15 H new ATOM 0 HB2 CYS A 9 -1.536 10.169 -3.042 1.00 71.44 H new ATOM 0 HB3 CYS A 9 -1.603 9.814 -4.757 1.00 71.44 H new ATOM 138 N SER A 10 -3.734 10.276 -1.503 1.00 42.10 N ATOM 139 CA SER A 10 -4.511 10.870 -0.421 1.00 62.13 C ATOM 140 C SER A 10 -3.622 11.715 0.486 1.00 64.02 C ATOM 141 O SER A 10 -2.465 11.985 0.163 1.00 52.01 O ATOM 142 CB SER A 10 -5.202 9.778 0.397 1.00 34.02 C ATOM 143 OG SER A 10 -6.537 10.141 0.707 1.00 23.02 O ATOM 0 H SER A 10 -2.735 10.202 -1.313 1.00 42.10 H new ATOM 0 HA SER A 10 -5.268 11.517 -0.863 1.00 62.13 H new ATOM 0 HB2 SER A 10 -5.197 8.842 -0.162 1.00 34.02 H new ATOM 0 HB3 SER A 10 -4.646 9.602 1.318 1.00 34.02 H new ATOM 0 HG SER A 10 -6.958 9.426 1.229 1.00 23.02 H new ATOM 149 N ALA A 11 -4.171 12.129 1.623 1.00 41.32 N ATOM 150 CA ALA A 11 -3.428 12.942 2.578 1.00 33.14 C ATOM 151 C ALA A 11 -2.383 12.109 3.312 1.00 61.40 C ATOM 152 O ALA A 11 -1.410 12.643 3.843 1.00 33.32 O ATOM 153 CB ALA A 11 -4.381 13.591 3.572 1.00 63.13 C ATOM 0 H ALA A 11 -5.127 11.915 1.905 1.00 41.32 H new ATOM 0 HA ALA A 11 -2.908 13.724 2.025 1.00 33.14 H new ATOM 0 HB1 ALA A 11 -3.813 14.195 4.279 1.00 63.13 H new ATOM 0 HB2 ALA A 11 -5.087 14.226 3.037 1.00 63.13 H new ATOM 0 HB3 ALA A 11 -4.926 12.817 4.112 1.00 63.13 H new ATOM 159 N GLY A 12 -2.591 10.795 3.338 1.00 42.52 N ATOM 160 CA GLY A 12 -1.658 9.910 4.010 1.00 71.22 C ATOM 161 C GLY A 12 -1.166 8.795 3.109 1.00 62.40 C ATOM 162 O GLY A 12 -0.689 7.766 3.588 1.00 13.35 O ATOM 0 H GLY A 12 -3.389 10.329 2.906 1.00 42.52 H new ATOM 0 HA2 GLY A 12 -0.805 10.488 4.366 1.00 71.22 H new ATOM 0 HA3 GLY A 12 -2.139 9.478 4.888 1.00 71.22 H new ATOM 166 N GLN A 13 -1.283 8.998 1.801 1.00 63.33 N ATOM 167 CA GLN A 13 -0.848 7.999 0.831 1.00 4.13 C ATOM 168 C GLN A 13 0.397 8.470 0.087 1.00 64.44 C ATOM 169 O GLN A 13 0.858 9.596 0.274 1.00 1.22 O ATOM 170 CB GLN A 13 -1.970 7.701 -0.165 1.00 0.45 C ATOM 171 CG GLN A 13 -2.748 6.436 0.156 1.00 32.45 C ATOM 172 CD GLN A 13 -3.666 6.013 -0.973 1.00 75.22 C ATOM 173 OE1 GLN A 13 -3.118 5.919 -2.179 1.00 12.10 O flip ATOM 174 NE2 GLN A 13 -4.856 5.773 -0.765 1.00 2.12 N flip ATOM 0 H GLN A 13 -1.675 9.844 1.388 1.00 63.33 H new ATOM 0 HA GLN A 13 -0.602 7.086 1.373 1.00 4.13 H new ATOM 0 HB2 GLN A 13 -2.659 8.545 -0.187 1.00 0.45 H new ATOM 0 HB3 GLN A 13 -1.543 7.612 -1.164 1.00 0.45 H new ATOM 0 HG2 GLN A 13 -2.048 5.629 0.372 1.00 32.45 H new ATOM 0 HG3 GLN A 13 -3.338 6.596 1.058 1.00 32.45 H new ATOM 0 HE21 GLN A 13 -5.236 5.858 0.178 1.00 2.12 H new ATOM 0 HE22 GLN A 13 -5.461 5.489 -1.535 1.00 2.12 H new ATOM 183 N THR A 14 0.939 7.599 -0.760 1.00 1.22 N ATOM 184 CA THR A 14 2.132 7.925 -1.532 1.00 33.42 C ATOM 185 C THR A 14 2.005 7.438 -2.971 1.00 12.31 C ATOM 186 O THR A 14 1.106 6.663 -3.298 1.00 22.50 O ATOM 187 CB THR A 14 3.394 7.306 -0.902 1.00 44.44 C ATOM 188 OG1 THR A 14 3.225 7.182 0.514 1.00 3.41 O ATOM 189 CG2 THR A 14 4.619 8.158 -1.199 1.00 65.25 C ATOM 0 H THR A 14 0.570 6.663 -0.928 1.00 1.22 H new ATOM 0 HA THR A 14 2.227 9.011 -1.526 1.00 33.42 H new ATOM 0 HB THR A 14 3.543 6.318 -1.337 1.00 44.44 H new ATOM 0 HG1 THR A 14 4.031 6.786 0.906 1.00 3.41 H new ATOM 0 HG21 THR A 14 5.498 7.702 -0.744 1.00 65.25 H new ATOM 0 HG22 THR A 14 4.762 8.226 -2.277 1.00 65.25 H new ATOM 0 HG23 THR A 14 4.475 9.157 -0.788 1.00 65.25 H new ATOM 197 N CYS A 15 2.910 7.898 -3.828 1.00 1.21 N ATOM 198 CA CYS A 15 2.900 7.510 -5.233 1.00 42.12 C ATOM 199 C CYS A 15 4.241 6.906 -5.640 1.00 42.12 C ATOM 200 O CYS A 15 5.299 7.367 -5.209 1.00 73.13 O ATOM 201 CB CYS A 15 2.584 8.719 -6.116 1.00 1.34 C ATOM 202 SG CYS A 15 0.948 9.459 -5.806 1.00 25.15 S ATOM 0 H CYS A 15 3.660 8.541 -3.574 1.00 1.21 H new ATOM 0 HA CYS A 15 2.125 6.756 -5.370 1.00 42.12 H new ATOM 0 HB2 CYS A 15 3.350 9.479 -5.961 1.00 1.34 H new ATOM 0 HB3 CYS A 15 2.642 8.417 -7.162 1.00 1.34 H new ATOM 207 N CYS A 16 4.190 5.872 -6.473 1.00 55.01 N ATOM 208 CA CYS A 16 5.398 5.204 -6.939 1.00 65.31 C ATOM 209 C CYS A 16 6.368 6.205 -7.561 1.00 21.23 C ATOM 210 O CYS A 16 6.052 7.386 -7.705 1.00 35.22 O ATOM 211 CB CYS A 16 5.046 4.118 -7.958 1.00 52.42 C ATOM 212 SG CYS A 16 4.056 2.750 -7.275 1.00 0.22 S ATOM 0 H CYS A 16 3.323 5.478 -6.839 1.00 55.01 H new ATOM 0 HA CYS A 16 5.882 4.742 -6.078 1.00 65.31 H new ATOM 0 HB2 CYS A 16 4.497 4.573 -8.783 1.00 52.42 H new ATOM 0 HB3 CYS A 16 5.968 3.712 -8.374 1.00 52.42 H new ATOM 217 N LYS A 17 7.551 5.724 -7.928 1.00 2.23 N ATOM 218 CA LYS A 17 8.568 6.574 -8.535 1.00 51.44 C ATOM 219 C LYS A 17 8.067 7.168 -9.848 1.00 62.35 C ATOM 220 O LYS A 17 7.165 6.622 -10.484 1.00 34.33 O ATOM 221 CB LYS A 17 9.850 5.776 -8.781 1.00 22.25 C ATOM 222 CG LYS A 17 11.093 6.641 -8.896 1.00 1.25 C ATOM 223 CD LYS A 17 12.330 5.910 -8.401 1.00 34.33 C ATOM 224 CE LYS A 17 12.284 5.693 -6.896 1.00 2.11 C ATOM 225 NZ LYS A 17 12.408 4.253 -6.539 1.00 22.32 N ATOM 0 H LYS A 17 7.829 4.749 -7.815 1.00 2.23 H new ATOM 0 HA LYS A 17 8.783 7.390 -7.845 1.00 51.44 H new ATOM 0 HB2 LYS A 17 9.987 5.065 -7.967 1.00 22.25 H new ATOM 0 HB3 LYS A 17 9.736 5.195 -9.696 1.00 22.25 H new ATOM 0 HG2 LYS A 17 11.236 6.937 -9.935 1.00 1.25 H new ATOM 0 HG3 LYS A 17 10.955 7.556 -8.320 1.00 1.25 H new ATOM 0 HD2 LYS A 17 12.412 4.948 -8.906 1.00 34.33 H new ATOM 0 HD3 LYS A 17 13.220 6.483 -8.660 1.00 34.33 H new ATOM 0 HE2 LYS A 17 13.090 6.255 -6.423 1.00 2.11 H new ATOM 0 HE3 LYS A 17 11.347 6.086 -6.501 1.00 2.11 H new ATOM 0 HZ1 LYS A 17 12.372 4.147 -5.505 1.00 22.32 H new ATOM 0 HZ2 LYS A 17 11.625 3.720 -6.969 1.00 22.32 H new ATOM 0 HZ3 LYS A 17 13.313 3.884 -6.893 1.00 22.32 H new ATOM 239 N HIS A 18 8.660 8.288 -10.251 1.00 34.43 N ATOM 240 CA HIS A 18 8.275 8.954 -11.490 1.00 34.31 C ATOM 241 C HIS A 18 6.820 9.411 -11.432 1.00 3.24 C ATOM 242 O HIS A 18 6.187 9.636 -12.464 1.00 62.52 O ATOM 243 CB HIS A 18 8.480 8.018 -12.682 1.00 33.14 C ATOM 244 CG HIS A 18 9.771 8.245 -13.406 1.00 73.20 C ATOM 245 ND1 HIS A 18 9.845 8.441 -14.769 1.00 34.11 N ATOM 246 CD2 HIS A 18 11.043 8.308 -12.949 1.00 22.21 C ATOM 247 CE1 HIS A 18 11.107 8.613 -15.119 1.00 53.00 C ATOM 248 NE2 HIS A 18 11.854 8.537 -14.033 1.00 4.31 N ATOM 0 H HIS A 18 9.409 8.753 -9.737 1.00 34.43 H new ATOM 0 HA HIS A 18 8.909 9.832 -11.613 1.00 34.31 H new ATOM 0 HB2 HIS A 18 8.445 6.986 -12.333 1.00 33.14 H new ATOM 0 HB3 HIS A 18 7.653 8.147 -13.381 1.00 33.14 H new ATOM 0 HD2 HIS A 18 11.361 8.199 -11.923 1.00 22.21 H new ATOM 0 HE1 HIS A 18 11.467 8.786 -16.123 1.00 53.00 H new ATOM 0 HE2 HIS A 18 12.869 8.633 -14.004 1.00 4.31 H new ATOM 256 N LEU A 19 6.296 9.547 -10.219 1.00 21.15 N ATOM 257 CA LEU A 19 4.916 9.977 -10.025 1.00 54.13 C ATOM 258 C LEU A 19 4.797 10.902 -8.818 1.00 44.13 C ATOM 259 O LEU A 19 5.657 10.902 -7.937 1.00 14.45 O ATOM 260 CB LEU A 19 4.003 8.763 -9.843 1.00 61.01 C ATOM 261 CG LEU A 19 3.971 7.767 -11.003 1.00 42.21 C ATOM 262 CD1 LEU A 19 3.737 6.356 -10.488 1.00 73.54 C ATOM 263 CD2 LEU A 19 2.898 8.155 -12.010 1.00 12.15 C ATOM 0 H LEU A 19 6.806 9.366 -9.355 1.00 21.15 H new ATOM 0 HA LEU A 19 4.606 10.528 -10.913 1.00 54.13 H new ATOM 0 HB2 LEU A 19 4.313 8.232 -8.943 1.00 61.01 H new ATOM 0 HB3 LEU A 19 2.988 9.120 -9.669 1.00 61.01 H new ATOM 0 HG LEU A 19 4.938 7.792 -11.506 1.00 42.21 H new ATOM 0 HD11 LEU A 19 3.717 5.661 -11.327 1.00 73.54 H new ATOM 0 HD12 LEU A 19 4.541 6.079 -9.807 1.00 73.54 H new ATOM 0 HD13 LEU A 19 2.784 6.315 -9.960 1.00 73.54 H new ATOM 0 HD21 LEU A 19 2.890 7.435 -12.828 1.00 12.15 H new ATOM 0 HD22 LEU A 19 1.924 8.159 -11.521 1.00 12.15 H new ATOM 0 HD23 LEU A 19 3.111 9.149 -12.403 1.00 12.15 H new ATOM 275 N VAL A 20 3.726 11.688 -8.784 1.00 40.22 N ATOM 276 CA VAL A 20 3.493 12.616 -7.684 1.00 21.23 C ATOM 277 C VAL A 20 2.017 12.661 -7.306 1.00 32.41 C ATOM 278 O VAL A 20 1.141 12.585 -8.169 1.00 2.45 O ATOM 279 CB VAL A 20 3.964 14.038 -8.040 1.00 0.54 C ATOM 280 CG1 VAL A 20 5.482 14.123 -8.003 1.00 3.43 C ATOM 281 CG2 VAL A 20 3.432 14.450 -9.404 1.00 72.31 C ATOM 0 H VAL A 20 3.006 11.701 -9.506 1.00 40.22 H new ATOM 0 HA VAL A 20 4.071 12.252 -6.835 1.00 21.23 H new ATOM 0 HB VAL A 20 3.567 14.730 -7.297 1.00 0.54 H new ATOM 0 HG11 VAL A 20 5.796 15.135 -8.257 1.00 3.43 H new ATOM 0 HG12 VAL A 20 5.836 13.874 -7.003 1.00 3.43 H new ATOM 0 HG13 VAL A 20 5.903 13.421 -8.722 1.00 3.43 H new ATOM 0 HG21 VAL A 20 3.775 15.458 -9.639 1.00 72.31 H new ATOM 0 HG22 VAL A 20 3.797 13.757 -10.162 1.00 72.31 H new ATOM 0 HG23 VAL A 20 2.342 14.432 -9.390 1.00 72.31 H new ATOM 291 N CYS A 21 1.747 12.784 -6.011 1.00 13.23 N ATOM 292 CA CYS A 21 0.376 12.839 -5.517 1.00 2.43 C ATOM 293 C CYS A 21 -0.295 14.149 -5.921 1.00 75.41 C ATOM 294 O CYS A 21 -0.147 15.168 -5.248 1.00 13.24 O ATOM 295 CB CYS A 21 0.354 12.691 -3.994 1.00 44.31 C ATOM 296 SG CYS A 21 -1.282 12.969 -3.243 1.00 41.34 S ATOM 0 H CYS A 21 2.460 12.848 -5.284 1.00 13.23 H new ATOM 0 HA CYS A 21 -0.178 12.014 -5.964 1.00 2.43 H new ATOM 0 HB2 CYS A 21 0.697 11.690 -3.732 1.00 44.31 H new ATOM 0 HB3 CYS A 21 1.065 13.395 -3.561 1.00 44.31 H new ATOM 301 N SER A 22 -1.035 14.112 -7.025 1.00 65.32 N ATOM 302 CA SER A 22 -1.726 15.295 -7.522 1.00 14.41 C ATOM 303 C SER A 22 -2.938 15.620 -6.654 1.00 55.21 C ATOM 304 O SER A 22 -4.009 15.034 -6.819 1.00 43.51 O ATOM 305 CB SER A 22 -2.165 15.085 -8.972 1.00 72.43 C ATOM 306 OG SER A 22 -2.392 16.324 -9.622 1.00 22.43 O ATOM 0 H SER A 22 -1.171 13.275 -7.592 1.00 65.32 H new ATOM 0 HA SER A 22 -1.033 16.135 -7.478 1.00 14.41 H new ATOM 0 HB2 SER A 22 -1.400 14.524 -9.509 1.00 72.43 H new ATOM 0 HB3 SER A 22 -3.075 14.486 -8.996 1.00 72.43 H new ATOM 0 HG SER A 22 -2.198 16.232 -10.578 1.00 22.43 H new ATOM 312 N ARG A 23 -2.762 16.558 -5.729 1.00 42.01 N ATOM 313 CA ARG A 23 -3.840 16.961 -4.834 1.00 24.21 C ATOM 314 C ARG A 23 -4.978 17.614 -5.613 1.00 3.14 C ATOM 315 O ARG A 23 -6.111 17.681 -5.136 1.00 62.10 O ATOM 316 CB ARG A 23 -3.314 17.927 -3.771 1.00 10.41 C ATOM 317 CG ARG A 23 -2.438 17.262 -2.723 1.00 25.14 C ATOM 318 CD ARG A 23 -2.736 17.792 -1.329 1.00 31.21 C ATOM 319 NE ARG A 23 -3.840 17.075 -0.696 1.00 11.52 N ATOM 320 CZ ARG A 23 -4.293 17.351 0.522 1.00 4.04 C ATOM 321 NH1 ARG A 23 -3.739 18.322 1.235 1.00 42.52 N ATOM 322 NH2 ARG A 23 -5.301 16.654 1.030 1.00 14.50 N ATOM 0 H ARG A 23 -1.883 17.053 -5.580 1.00 42.01 H new ATOM 0 HA ARG A 23 -4.225 16.067 -4.344 1.00 24.21 H new ATOM 0 HB2 ARG A 23 -2.744 18.717 -4.260 1.00 10.41 H new ATOM 0 HB3 ARG A 23 -4.160 18.404 -3.276 1.00 10.41 H new ATOM 0 HG2 ARG A 23 -2.597 16.184 -2.745 1.00 25.14 H new ATOM 0 HG3 ARG A 23 -1.389 17.434 -2.962 1.00 25.14 H new ATOM 0 HD2 ARG A 23 -1.844 17.704 -0.709 1.00 31.21 H new ATOM 0 HD3 ARG A 23 -2.979 18.853 -1.389 1.00 31.21 H new ATOM 0 HE ARG A 23 -4.288 16.321 -1.218 1.00 11.52 H new ATOM 0 HH11 ARG A 23 -2.963 18.859 0.849 1.00 42.52 H new ATOM 0 HH12 ARG A 23 -4.089 18.532 2.170 1.00 42.52 H new ATOM 0 HH21 ARG A 23 -5.729 15.905 0.485 1.00 14.50 H new ATOM 0 HH22 ARG A 23 -5.648 16.867 1.965 1.00 14.50 H new ATOM 336 N ARG A 24 -4.667 18.095 -6.812 1.00 74.21 N ATOM 337 CA ARG A 24 -5.663 18.744 -7.656 1.00 13.31 C ATOM 338 C ARG A 24 -6.428 17.716 -8.485 1.00 5.03 C ATOM 339 O ARG A 24 -7.657 17.663 -8.447 1.00 53.14 O ATOM 340 CB ARG A 24 -4.994 19.764 -8.579 1.00 63.44 C ATOM 341 CG ARG A 24 -4.598 21.053 -7.878 1.00 72.05 C ATOM 342 CD ARG A 24 -5.218 22.267 -8.553 1.00 33.40 C ATOM 343 NE ARG A 24 -6.481 22.653 -7.930 1.00 54.30 N ATOM 344 CZ ARG A 24 -7.110 23.794 -8.191 1.00 34.15 C ATOM 345 NH1 ARG A 24 -6.597 24.655 -9.058 1.00 4.12 N ATOM 346 NH2 ARG A 24 -8.256 24.075 -7.583 1.00 73.33 N ATOM 0 H ARG A 24 -3.734 18.048 -7.221 1.00 74.21 H new ATOM 0 HA ARG A 24 -6.371 19.260 -7.007 1.00 13.31 H new ATOM 0 HB2 ARG A 24 -4.105 19.313 -9.021 1.00 63.44 H new ATOM 0 HB3 ARG A 24 -5.673 20.000 -9.398 1.00 63.44 H new ATOM 0 HG2 ARG A 24 -4.914 21.014 -6.836 1.00 72.05 H new ATOM 0 HG3 ARG A 24 -3.512 21.150 -7.878 1.00 72.05 H new ATOM 0 HD2 ARG A 24 -4.520 23.103 -8.507 1.00 33.40 H new ATOM 0 HD3 ARG A 24 -5.386 22.049 -9.608 1.00 33.40 H new ATOM 0 HE ARG A 24 -6.903 22.012 -7.258 1.00 54.30 H new ATOM 0 HH11 ARG A 24 -5.717 24.443 -9.527 1.00 4.12 H new ATOM 0 HH12 ARG A 24 -7.083 25.530 -9.256 1.00 4.12 H new ATOM 0 HH21 ARG A 24 -8.654 23.415 -6.915 1.00 73.33 H new ATOM 0 HH22 ARG A 24 -8.738 24.951 -7.784 1.00 73.33 H new ATOM 360 N HIS A 25 -5.691 16.901 -9.233 1.00 22.22 N ATOM 361 CA HIS A 25 -6.299 15.874 -10.071 1.00 71.30 C ATOM 362 C HIS A 25 -6.974 14.805 -9.217 1.00 23.41 C ATOM 363 O HIS A 25 -7.962 14.199 -9.629 1.00 12.20 O ATOM 364 CB HIS A 25 -5.245 15.232 -10.974 1.00 21.15 C ATOM 365 CG HIS A 25 -4.950 16.026 -12.209 1.00 31.13 C ATOM 366 ND1 HIS A 25 -5.584 15.806 -13.414 1.00 2.54 N ATOM 367 CD2 HIS A 25 -4.084 17.045 -12.421 1.00 33.43 C ATOM 368 CE1 HIS A 25 -5.119 16.655 -14.314 1.00 33.43 C ATOM 369 NE2 HIS A 25 -4.208 17.417 -13.737 1.00 15.35 N ATOM 0 H HIS A 25 -4.672 16.932 -9.276 1.00 22.22 H new ATOM 0 HA HIS A 25 -7.058 16.350 -10.693 1.00 71.30 H new ATOM 0 HB2 HIS A 25 -4.323 15.102 -10.407 1.00 21.15 H new ATOM 0 HB3 HIS A 25 -5.584 14.237 -11.264 1.00 21.15 H new ATOM 0 HD1 HIS A 25 -6.299 15.099 -13.584 1.00 2.54 H new ATOM 0 HD2 HIS A 25 -3.420 17.483 -11.691 1.00 33.43 H new ATOM 0 HE1 HIS A 25 -5.431 16.715 -15.346 1.00 33.43 H new ATOM 377 N GLY A 26 -6.431 14.577 -8.024 1.00 54.23 N ATOM 378 CA GLY A 26 -6.993 13.580 -7.132 1.00 15.53 C ATOM 379 C GLY A 26 -6.392 12.206 -7.346 1.00 32.42 C ATOM 380 O GLY A 26 -6.949 11.201 -6.902 1.00 52.51 O ATOM 0 H GLY A 26 -5.612 15.065 -7.660 1.00 54.23 H new ATOM 0 HA2 GLY A 26 -6.830 13.888 -6.099 1.00 15.53 H new ATOM 0 HA3 GLY A 26 -8.071 13.529 -7.283 1.00 15.53 H new ATOM 384 N TRP A 27 -5.254 12.159 -8.028 1.00 50.44 N ATOM 385 CA TRP A 27 -4.578 10.896 -8.302 1.00 42.41 C ATOM 386 C TRP A 27 -3.110 11.128 -8.644 1.00 71.33 C ATOM 387 O TRP A 27 -2.710 12.242 -8.984 1.00 24.52 O ATOM 388 CB TRP A 27 -5.272 10.161 -9.449 1.00 60.34 C ATOM 389 CG TRP A 27 -5.292 10.940 -10.729 1.00 43.43 C ATOM 390 CD1 TRP A 27 -4.210 11.364 -11.448 1.00 12.14 C ATOM 391 CD2 TRP A 27 -6.450 11.391 -11.441 1.00 22.34 C ATOM 392 NE1 TRP A 27 -4.626 12.051 -12.563 1.00 33.23 N ATOM 393 CE2 TRP A 27 -5.996 12.080 -12.582 1.00 4.31 C ATOM 394 CE3 TRP A 27 -7.826 11.277 -11.226 1.00 21.21 C ATOM 395 CZ2 TRP A 27 -6.870 12.653 -13.502 1.00 64.00 C ATOM 396 CZ3 TRP A 27 -8.692 11.846 -12.140 1.00 10.01 C ATOM 397 CH2 TRP A 27 -8.212 12.526 -13.267 1.00 3.32 C ATOM 0 H TRP A 27 -4.779 12.981 -8.402 1.00 50.44 H new ATOM 0 HA TRP A 27 -4.630 10.282 -7.403 1.00 42.41 H new ATOM 0 HB2 TRP A 27 -4.768 9.210 -9.619 1.00 60.34 H new ATOM 0 HB3 TRP A 27 -6.296 9.931 -9.156 1.00 60.34 H new ATOM 0 HD1 TRP A 27 -3.179 11.185 -11.179 1.00 12.14 H new ATOM 0 HE1 TRP A 27 -4.014 12.471 -13.263 1.00 33.23 H new ATOM 0 HE3 TRP A 27 -8.206 10.754 -10.361 1.00 21.21 H new ATOM 0 HZ2 TRP A 27 -6.502 13.179 -14.370 1.00 64.00 H new ATOM 0 HZ3 TRP A 27 -9.757 11.765 -11.983 1.00 10.01 H new ATOM 0 HH2 TRP A 27 -8.915 12.958 -13.964 1.00 3.32 H new ATOM 408 N CYS A 28 -2.312 10.069 -8.553 1.00 41.31 N ATOM 409 CA CYS A 28 -0.888 10.157 -8.853 1.00 22.21 C ATOM 410 C CYS A 28 -0.661 10.495 -10.324 1.00 13.24 C ATOM 411 O CYS A 28 -1.163 9.809 -11.214 1.00 52.32 O ATOM 412 CB CYS A 28 -0.191 8.839 -8.508 1.00 42.22 C ATOM 413 SG CYS A 28 -0.416 8.309 -6.780 1.00 2.01 S ATOM 0 H CYS A 28 -2.628 9.140 -8.274 1.00 41.31 H new ATOM 0 HA CYS A 28 -0.463 10.956 -8.245 1.00 22.21 H new ATOM 0 HB2 CYS A 28 -0.567 8.058 -9.168 1.00 42.22 H new ATOM 0 HB3 CYS A 28 0.875 8.941 -8.710 1.00 42.22 H new ATOM 418 N VAL A 29 0.098 11.558 -10.570 1.00 64.34 N ATOM 419 CA VAL A 29 0.393 11.987 -11.932 1.00 41.12 C ATOM 420 C VAL A 29 1.879 11.849 -12.242 1.00 44.33 C ATOM 421 O VAL A 29 2.706 11.751 -11.336 1.00 23.52 O ATOM 422 CB VAL A 29 -0.035 13.448 -12.165 1.00 55.03 C ATOM 423 CG1 VAL A 29 -1.551 13.574 -12.119 1.00 4.15 C ATOM 424 CG2 VAL A 29 0.616 14.364 -11.140 1.00 71.12 C ATOM 0 H VAL A 29 0.520 12.138 -9.844 1.00 64.34 H new ATOM 0 HA VAL A 29 -0.176 11.339 -12.598 1.00 41.12 H new ATOM 0 HB VAL A 29 0.301 13.753 -13.156 1.00 55.03 H new ATOM 0 HG11 VAL A 29 -1.835 14.613 -12.286 1.00 4.15 H new ATOM 0 HG12 VAL A 29 -1.992 12.948 -12.895 1.00 4.15 H new ATOM 0 HG13 VAL A 29 -1.914 13.251 -11.143 1.00 4.15 H new ATOM 0 HG21 VAL A 29 0.302 15.392 -11.320 1.00 71.12 H new ATOM 0 HG22 VAL A 29 0.313 14.062 -10.138 1.00 71.12 H new ATOM 0 HG23 VAL A 29 1.700 14.295 -11.227 1.00 71.12 H new ATOM 434 N TRP A 30 2.212 11.844 -13.528 1.00 55.01 N ATOM 435 CA TRP A 30 3.600 11.719 -13.958 1.00 74.23 C ATOM 436 C TRP A 30 4.452 12.844 -13.381 1.00 71.50 C ATOM 437 O TRP A 30 4.119 14.021 -13.520 1.00 63.30 O ATOM 438 CB TRP A 30 3.685 11.730 -15.485 1.00 53.04 C ATOM 439 CG TRP A 30 3.071 10.520 -16.123 1.00 43.54 C ATOM 440 CD1 TRP A 30 2.133 10.504 -17.115 1.00 53.23 C ATOM 441 CD2 TRP A 30 3.352 9.152 -15.812 1.00 23.33 C ATOM 442 NE1 TRP A 30 1.813 9.207 -17.439 1.00 43.50 N ATOM 443 CE2 TRP A 30 2.548 8.359 -16.654 1.00 44.02 C ATOM 444 CE3 TRP A 30 4.206 8.518 -14.905 1.00 1.43 C ATOM 445 CZ2 TRP A 30 2.574 6.968 -16.614 1.00 21.54 C ATOM 446 CZ3 TRP A 30 4.230 7.137 -14.865 1.00 42.34 C ATOM 447 CH2 TRP A 30 3.419 6.374 -15.716 1.00 3.02 C ATOM 0 H TRP A 30 1.540 11.925 -14.291 1.00 55.01 H new ATOM 0 HA TRP A 30 3.985 10.770 -13.586 1.00 74.23 H new ATOM 0 HB2 TRP A 30 3.187 12.623 -15.863 1.00 53.04 H new ATOM 0 HB3 TRP A 30 4.731 11.798 -15.783 1.00 53.04 H new ATOM 0 HD1 TRP A 30 1.705 11.381 -17.577 1.00 53.23 H new ATOM 0 HE1 TRP A 30 1.138 8.922 -18.149 1.00 43.50 H new ATOM 0 HE3 TRP A 30 4.836 9.098 -14.247 1.00 1.43 H new ATOM 0 HZ2 TRP A 30 1.949 6.378 -17.268 1.00 21.54 H new ATOM 0 HZ3 TRP A 30 4.885 6.637 -14.166 1.00 42.34 H new ATOM 0 HH2 TRP A 30 3.462 5.296 -15.662 1.00 3.02 H new ATOM 458 N ASP A 31 5.551 12.474 -12.734 1.00 5.13 N ATOM 459 CA ASP A 31 6.452 13.453 -12.136 1.00 64.14 C ATOM 460 C ASP A 31 7.411 14.017 -13.180 1.00 51.43 C ATOM 461 O ASP A 31 8.136 13.273 -13.839 1.00 2.23 O ATOM 462 CB ASP A 31 7.243 12.818 -10.991 1.00 15.21 C ATOM 463 CG ASP A 31 8.127 13.819 -10.273 1.00 55.00 C ATOM 464 OD1 ASP A 31 7.844 15.032 -10.362 1.00 55.33 O ATOM 465 OD2 ASP A 31 9.101 13.389 -9.621 1.00 72.02 O ATOM 0 H ASP A 31 5.840 11.504 -12.610 1.00 5.13 H new ATOM 0 HA ASP A 31 5.849 14.271 -11.741 1.00 64.14 H new ATOM 0 HB2 ASP A 31 6.550 12.373 -10.278 1.00 15.21 H new ATOM 0 HB3 ASP A 31 7.859 12.009 -11.384 1.00 15.21 H new ATOM 470 N GLY A 32 7.407 15.339 -13.327 1.00 2.02 N ATOM 471 CA GLY A 32 8.279 15.981 -14.293 1.00 63.31 C ATOM 472 C GLY A 32 7.509 16.662 -15.407 1.00 11.14 C ATOM 473 O GLY A 32 8.029 17.555 -16.077 1.00 24.41 O ATOM 0 H GLY A 32 6.815 15.976 -12.794 1.00 2.02 H new ATOM 0 HA2 GLY A 32 8.901 16.717 -13.783 1.00 63.31 H new ATOM 0 HA3 GLY A 32 8.951 15.237 -14.722 1.00 63.31 H new ATOM 477 N THR A 33 6.264 16.240 -15.607 1.00 41.41 N ATOM 478 CA THR A 33 5.421 16.814 -16.649 1.00 25.41 C ATOM 479 C THR A 33 4.152 17.416 -16.059 1.00 54.42 C ATOM 480 O THR A 33 3.627 18.407 -16.570 1.00 24.43 O ATOM 481 CB THR A 33 5.034 15.758 -17.702 1.00 41.41 C ATOM 482 OG1 THR A 33 4.321 16.379 -18.778 1.00 64.30 O ATOM 483 CG2 THR A 33 4.177 14.665 -17.083 1.00 14.12 C ATOM 0 H THR A 33 5.817 15.503 -15.061 1.00 41.41 H new ATOM 0 HA THR A 33 6.003 17.600 -17.130 1.00 25.41 H new ATOM 0 HB THR A 33 5.949 15.306 -18.085 1.00 41.41 H new ATOM 0 HG1 THR A 33 4.080 15.702 -19.444 1.00 64.30 H new ATOM 0 HG21 THR A 33 3.916 13.931 -17.846 1.00 14.12 H new ATOM 0 HG22 THR A 33 4.733 14.175 -16.284 1.00 14.12 H new ATOM 0 HG23 THR A 33 3.266 15.104 -16.675 1.00 14.12 H new