USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 hydrogens (14 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 NoAdj-H: A 6 DAL H2 : A 6 DAL N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DAL C :(H bumps) USER MOD Single : A 1 THR N :NH3+ -163:sc= -0.0308 (180deg=-0.31) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.043 USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= 1.22 (180deg=0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.518 -6.127 3.753 1.00 0.00 N ATOM 2 CA THR A 1 -3.813 -6.293 2.491 1.00 0.00 C ATOM 3 C THR A 1 -3.844 -5.014 1.659 1.00 0.00 C ATOM 4 O THR A 1 -3.114 -4.877 0.675 1.00 0.00 O ATOM 5 CB THR A 1 -4.451 -7.435 1.706 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.881 -7.282 1.746 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.073 -8.763 2.312 1.00 0.00 C ATOM 0 H1 THR A 1 -4.243 -6.888 4.407 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.272 -5.206 4.170 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.544 -6.168 3.586 1.00 0.00 H new ATOM 0 HA THR A 1 -2.770 -6.523 2.708 1.00 0.00 H new ATOM 0 HB THR A 1 -4.096 -7.407 0.676 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.302 -8.010 1.243 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.536 -9.568 1.741 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.989 -8.878 2.289 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.420 -8.804 3.344 1.00 0.00 H new ATOM 17 N CYS A 2 -4.672 -4.081 2.043 1.00 0.00 N ATOM 18 CA CYS A 2 -4.750 -2.835 1.345 1.00 0.00 C ATOM 19 C CYS A 2 -4.352 -1.729 2.278 1.00 0.00 C ATOM 20 O CYS A 2 -5.077 -1.422 3.230 1.00 0.00 O ATOM 21 CB CYS A 2 -6.164 -2.598 0.820 1.00 0.00 C ATOM 22 SG CYS A 2 -6.808 -3.952 -0.220 1.00 0.00 S ATOM 0 H CYS A 2 -5.303 -4.165 2.840 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.074 -2.859 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.835 -2.454 1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.176 -1.674 0.243 1.00 0.00 H new ATOM 27 N VAL A 3 -3.204 -1.149 2.044 1.00 0.00 N ATOM 28 CA VAL A 3 -2.774 -0.070 2.885 1.00 0.00 C ATOM 29 C VAL A 3 -3.278 1.230 2.318 1.00 0.00 C ATOM 30 O VAL A 3 -3.367 1.399 1.087 1.00 0.00 O ATOM 31 CB VAL A 3 -1.236 -0.017 3.151 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.744 -1.308 3.782 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.450 0.301 1.902 1.00 0.00 C ATOM 0 H VAL A 3 -2.562 -1.401 1.292 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.208 -0.250 3.868 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.066 0.797 3.855 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.330 -1.242 3.956 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.256 -1.467 4.731 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.953 -2.143 3.113 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.614 0.327 2.138 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.636 -0.466 1.150 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.759 1.272 1.515 1.00 0.00 H new ATOM 43 N GLU A 4 -3.645 2.109 3.192 1.00 0.00 N ATOM 44 CA GLU A 4 -4.223 3.365 2.834 1.00 0.00 C ATOM 45 C GLU A 4 -3.352 4.470 3.403 1.00 0.00 C ATOM 46 O GLU A 4 -3.222 4.606 4.628 1.00 0.00 O ATOM 47 CB GLU A 4 -5.658 3.414 3.383 1.00 0.00 C ATOM 48 CG GLU A 4 -6.508 2.243 2.880 1.00 0.00 C ATOM 49 CD GLU A 4 -7.867 2.136 3.516 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.003 1.441 4.539 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.839 2.689 2.983 1.00 0.00 O ATOM 0 H GLU A 4 -3.550 1.972 4.198 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.273 3.496 1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.629 3.399 4.473 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.126 4.354 3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.633 2.339 1.801 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.965 1.315 3.057 1.00 0.00 H new ATOM 58 N CYS A 5 -2.704 5.194 2.531 1.00 0.00 N ATOM 59 CA CYS A 5 -1.788 6.240 2.913 1.00 0.00 C ATOM 60 C CYS A 5 -2.115 7.514 2.155 1.00 0.00 C ATOM 61 O CYS A 5 -1.830 7.616 0.968 1.00 0.00 O ATOM 62 CB CYS A 5 -0.345 5.795 2.604 1.00 0.00 C ATOM 63 SG CYS A 5 0.950 7.023 2.998 1.00 0.00 S ATOM 0 H CYS A 5 -2.797 5.074 1.522 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.883 6.434 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.137 4.881 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.277 5.547 1.545 1.00 0.00 H new HETATM 68 N DAL A 6 -2.784 8.444 2.825 1.00 0.00 N HETATM 69 CA DAL A 6 -3.143 9.743 2.232 1.00 0.00 C HETATM 70 CB DAL A 6 -3.893 10.625 3.232 1.00 0.00 C HETATM 71 C DAL A 6 -3.914 9.610 0.888 1.00 0.00 C HETATM 72 O DAL A 6 -3.549 10.263 -0.087 1.00 0.00 O HETATM 0 HB3 DAL A 6 -4.809 10.123 3.545 1.00 0.00 H new HETATM 0 HB2 DAL A 6 -3.262 10.805 4.103 1.00 0.00 H new HETATM 0 HB1 DAL A 6 -4.143 11.576 2.762 1.00 0.00 H new HETATM 0 HA DAL A 6 -2.203 10.238 1.989 1.00 0.00 H new HETATM 0 H DAL A 6 -3.040 8.236 3.790 1.00 0.00 H new HETATM 78 N DPR A 7 -4.974 8.753 0.785 1.00 0.00 N HETATM 79 CA DPR A 7 -5.681 8.557 -0.479 1.00 0.00 C HETATM 80 CB DPR A 7 -7.045 8.057 -0.009 1.00 0.00 C HETATM 81 CG DPR A 7 -6.733 7.249 1.194 1.00 0.00 C HETATM 82 CD DPR A 7 -5.607 7.961 1.878 1.00 0.00 C HETATM 83 C DPR A 7 -5.012 7.489 -1.365 1.00 0.00 C HETATM 84 O DPR A 7 -5.665 6.884 -2.216 1.00 0.00 O HETATM 0 HG3 DPR A 7 -7.601 7.169 1.848 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -6.446 6.234 0.920 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -4.902 7.260 2.324 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -5.968 8.604 2.681 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -7.714 8.884 0.228 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -7.537 7.459 -0.776 1.00 0.00 H new HETATM 0 HA DPR A 7 -5.706 9.461 -1.088 1.00 0.00 H new ATOM 92 N VAL A 8 -3.731 7.253 -1.166 1.00 0.00 N ATOM 93 CA VAL A 8 -3.028 6.250 -1.931 1.00 0.00 C ATOM 94 C VAL A 8 -3.315 4.900 -1.309 1.00 0.00 C ATOM 95 O VAL A 8 -2.925 4.634 -0.165 1.00 0.00 O ATOM 96 CB VAL A 8 -1.490 6.504 -1.962 1.00 0.00 C ATOM 97 CG1 VAL A 8 -0.773 5.455 -2.811 1.00 0.00 C ATOM 98 CG2 VAL A 8 -1.185 7.906 -2.477 1.00 0.00 C ATOM 0 H VAL A 8 -3.158 7.744 -0.480 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.376 6.288 -2.963 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.119 6.422 -0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.298 5.659 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.953 4.464 -2.394 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.152 5.493 -3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.106 8.062 -2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.580 8.017 -3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.650 8.643 -1.823 1.00 0.00 H new ATOM 108 N LYS A 9 -4.051 4.081 -2.010 1.00 0.00 N ATOM 109 CA LYS A 9 -4.403 2.791 -1.508 1.00 0.00 C ATOM 110 C LYS A 9 -3.812 1.733 -2.386 1.00 0.00 C ATOM 111 O LYS A 9 -3.927 1.799 -3.616 1.00 0.00 O ATOM 112 CB LYS A 9 -5.915 2.609 -1.454 1.00 0.00 C ATOM 113 CG LYS A 9 -6.653 3.674 -0.673 1.00 0.00 C ATOM 114 CD LYS A 9 -8.089 3.265 -0.419 1.00 0.00 C ATOM 115 CE LYS A 9 -8.846 4.357 0.300 1.00 0.00 C ATOM 116 NZ LYS A 9 -10.115 3.871 0.860 1.00 0.00 N ATOM 0 H LYS A 9 -4.419 4.291 -2.938 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.009 2.705 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.302 2.592 -2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.135 1.637 -1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.148 3.849 0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.631 4.614 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.580 3.041 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.111 2.351 0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.227 4.760 1.102 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.045 5.176 -0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.760 4.674 1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.549 3.194 0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.935 3.401 1.770 1.00 0.00 H new ATOM 130 N VAL A 10 -3.163 0.784 -1.790 1.00 0.00 N ATOM 131 CA VAL A 10 -2.606 -0.310 -2.532 1.00 0.00 C ATOM 132 C VAL A 10 -2.939 -1.644 -1.898 1.00 0.00 C ATOM 133 O VAL A 10 -2.677 -1.869 -0.710 1.00 0.00 O ATOM 134 CB VAL A 10 -1.079 -0.164 -2.806 1.00 0.00 C ATOM 135 CG1 VAL A 10 -0.298 0.068 -1.542 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.537 -1.379 -3.548 1.00 0.00 C ATOM 0 H VAL A 10 -3.003 0.742 -0.784 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.085 -0.278 -3.511 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.954 0.716 -3.438 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.761 0.164 -1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.646 0.983 -1.062 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.442 -0.774 -0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.531 -1.250 -3.726 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.699 -2.274 -2.948 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.054 -1.483 -4.502 1.00 0.00 H new ATOM 146 N CYS A 11 -3.579 -2.482 -2.667 1.00 0.00 N ATOM 147 CA CYS A 11 -3.861 -3.827 -2.257 1.00 0.00 C ATOM 148 C CYS A 11 -2.760 -4.728 -2.762 1.00 0.00 C ATOM 149 O CYS A 11 -2.445 -4.738 -3.960 1.00 0.00 O ATOM 150 CB CYS A 11 -5.221 -4.277 -2.768 1.00 0.00 C ATOM 151 SG CYS A 11 -6.605 -3.279 -2.123 1.00 0.00 S ATOM 0 H CYS A 11 -3.920 -2.248 -3.599 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.897 -3.878 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.225 -4.230 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.377 -5.320 -2.494 1.00 0.00 H new ATOM 156 N ARG A 12 -2.150 -5.426 -1.867 1.00 0.00 N ATOM 157 CA ARG A 12 -1.044 -6.273 -2.173 1.00 0.00 C ATOM 158 C ARG A 12 -1.158 -7.453 -1.215 1.00 0.00 C ATOM 159 O ARG A 12 -1.578 -7.250 -0.078 1.00 0.00 O ATOM 160 CB ARG A 12 0.229 -5.477 -1.866 1.00 0.00 C ATOM 161 CG ARG A 12 1.463 -5.782 -2.697 1.00 0.00 C ATOM 162 CD ARG A 12 1.269 -5.415 -4.166 1.00 0.00 C ATOM 163 NE ARG A 12 2.561 -5.240 -4.845 1.00 0.00 N ATOM 164 CZ ARG A 12 3.167 -6.133 -5.638 1.00 0.00 C ATOM 165 NH1 ARG A 12 2.544 -7.252 -5.994 1.00 0.00 N ATOM 166 NH2 ARG A 12 4.382 -5.873 -6.115 1.00 0.00 N ATOM 0 H ARG A 12 -2.410 -5.425 -0.881 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.025 -6.610 -3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.001 -4.418 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.481 -5.637 -0.818 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.315 -5.233 -2.296 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.701 -6.843 -2.617 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.695 -6.195 -4.666 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.689 -4.495 -4.240 1.00 0.00 H new ATOM 0 HE ARG A 12 3.042 -4.353 -4.698 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.597 -7.436 -5.663 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.013 -7.927 -6.598 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.847 -4.997 -5.876 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.848 -6.550 -6.719 1.00 0.00 H new ATOM 180 N PRO A 13 -0.848 -8.691 -1.645 1.00 0.00 N ATOM 181 CA PRO A 13 -0.929 -9.880 -0.767 1.00 0.00 C ATOM 182 C PRO A 13 -0.068 -9.718 0.483 1.00 0.00 C ATOM 183 O PRO A 13 -0.448 -10.122 1.586 1.00 0.00 O ATOM 184 CB PRO A 13 -0.385 -11.005 -1.647 1.00 0.00 C ATOM 185 CG PRO A 13 -0.620 -10.538 -3.039 1.00 0.00 C ATOM 186 CD PRO A 13 -0.437 -9.051 -3.010 1.00 0.00 C ATOM 0 HA PRO A 13 -1.941 -10.060 -0.404 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.675 -11.177 -1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.900 -11.946 -1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.081 -11.004 -3.731 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.623 -10.802 -3.375 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.597 -8.768 -3.207 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.052 -8.554 -3.760 1.00 0.00 H new ATOM 194 N ASP A 14 1.082 -9.114 0.305 1.00 0.00 N ATOM 195 CA ASP A 14 1.968 -8.843 1.404 1.00 0.00 C ATOM 196 C ASP A 14 1.839 -7.388 1.779 1.00 0.00 C ATOM 197 O ASP A 14 2.160 -6.512 0.965 1.00 0.00 O ATOM 198 CB ASP A 14 3.433 -9.153 1.052 1.00 0.00 C ATOM 199 CG ASP A 14 3.687 -10.611 0.761 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.954 -11.385 1.707 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.651 -11.015 -0.424 1.00 0.00 O ATOM 0 H ASP A 14 1.426 -8.799 -0.602 1.00 0.00 H new ATOM 0 HA ASP A 14 1.688 -9.487 2.238 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.722 -8.562 0.183 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.071 -8.839 1.878 1.00 0.00 H new ATOM 206 N PRO A 15 1.371 -7.089 3.007 1.00 0.00 N ATOM 207 CA PRO A 15 1.201 -5.703 3.483 1.00 0.00 C ATOM 208 C PRO A 15 2.535 -4.959 3.509 1.00 0.00 C ATOM 209 O PRO A 15 2.587 -3.741 3.338 1.00 0.00 O ATOM 210 CB PRO A 15 0.643 -5.867 4.904 1.00 0.00 C ATOM 211 CG PRO A 15 0.991 -7.264 5.290 1.00 0.00 C ATOM 212 CD PRO A 15 0.953 -8.065 4.032 1.00 0.00 C ATOM 0 HA PRO A 15 0.548 -5.118 2.835 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.087 -5.145 5.589 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.435 -5.707 4.927 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.979 -7.306 5.749 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.283 -7.654 6.021 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.629 -8.919 4.076 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.044 -8.458 3.833 1.00 0.00 H new ATOM 220 N GLU A 16 3.603 -5.722 3.689 1.00 0.00 N ATOM 221 CA GLU A 16 4.965 -5.215 3.674 1.00 0.00 C ATOM 222 C GLU A 16 5.249 -4.598 2.322 1.00 0.00 C ATOM 223 O GLU A 16 5.674 -3.456 2.221 1.00 0.00 O ATOM 224 CB GLU A 16 5.934 -6.360 3.856 1.00 0.00 C ATOM 225 CG GLU A 16 5.680 -7.222 5.057 1.00 0.00 C ATOM 226 CD GLU A 16 6.636 -8.365 5.093 1.00 0.00 C ATOM 227 OE1 GLU A 16 7.686 -8.263 5.768 1.00 0.00 O ATOM 228 OE2 GLU A 16 6.392 -9.368 4.405 1.00 0.00 O ATOM 0 H GLU A 16 3.545 -6.727 3.852 1.00 0.00 H new ATOM 0 HA GLU A 16 5.078 -4.483 4.473 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.903 -6.987 2.965 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.943 -5.954 3.926 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.780 -6.628 5.966 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.657 -7.597 5.033 1.00 0.00 H new ATOM 235 N GLU A 17 4.950 -5.371 1.281 1.00 0.00 N ATOM 236 CA GLU A 17 5.187 -4.978 -0.095 1.00 0.00 C ATOM 237 C GLU A 17 4.310 -3.771 -0.426 1.00 0.00 C ATOM 238 O GLU A 17 4.734 -2.849 -1.133 1.00 0.00 O ATOM 239 CB GLU A 17 4.844 -6.147 -1.031 1.00 0.00 C ATOM 240 CG GLU A 17 5.262 -5.947 -2.480 1.00 0.00 C ATOM 241 CD GLU A 17 6.755 -6.056 -2.679 1.00 0.00 C ATOM 242 OE1 GLU A 17 7.502 -5.181 -2.211 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.199 -7.034 -3.323 1.00 0.00 O ATOM 0 H GLU A 17 4.532 -6.297 1.376 1.00 0.00 H new ATOM 0 HA GLU A 17 6.236 -4.714 -0.229 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.321 -7.050 -0.651 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.768 -6.317 -0.998 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.762 -6.688 -3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.926 -4.967 -2.818 1.00 0.00 H new ATOM 250 N ALA A 18 3.093 -3.789 0.121 1.00 0.00 N ATOM 251 CA ALA A 18 2.133 -2.711 -0.048 1.00 0.00 C ATOM 252 C ALA A 18 2.693 -1.412 0.507 1.00 0.00 C ATOM 253 O ALA A 18 2.775 -0.414 -0.203 1.00 0.00 O ATOM 254 CB ALA A 18 0.820 -3.056 0.641 1.00 0.00 C ATOM 0 H ALA A 18 2.750 -4.559 0.696 1.00 0.00 H new ATOM 0 HA ALA A 18 1.943 -2.582 -1.113 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.112 -2.238 0.505 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.410 -3.968 0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.997 -3.209 1.706 1.00 0.00 H new ATOM 260 N ARG A 19 3.108 -1.439 1.769 1.00 0.00 N ATOM 261 CA ARG A 19 3.685 -0.266 2.418 1.00 0.00 C ATOM 262 C ARG A 19 4.928 0.190 1.683 1.00 0.00 C ATOM 263 O ARG A 19 5.098 1.368 1.415 1.00 0.00 O ATOM 264 CB ARG A 19 4.049 -0.550 3.871 1.00 0.00 C ATOM 265 CG ARG A 19 2.885 -0.860 4.790 1.00 0.00 C ATOM 266 CD ARG A 19 3.376 -0.992 6.218 1.00 0.00 C ATOM 267 NE ARG A 19 4.070 0.234 6.641 1.00 0.00 N ATOM 268 CZ ARG A 19 4.963 0.327 7.630 1.00 0.00 C ATOM 269 NH1 ARG A 19 5.211 -0.714 8.424 1.00 0.00 N ATOM 270 NH2 ARG A 19 5.598 1.471 7.822 1.00 0.00 N ATOM 0 H ARG A 19 3.055 -2.265 2.366 1.00 0.00 H new ATOM 0 HA ARG A 19 2.929 0.518 2.392 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.742 -1.391 3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.582 0.314 4.268 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.138 -0.069 4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.399 -1.784 4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.534 -1.187 6.882 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.050 -1.845 6.299 1.00 0.00 H new ATOM 0 HE ARG A 19 3.849 1.091 6.133 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.717 -1.594 8.280 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.895 -0.630 9.176 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.404 2.270 7.218 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.282 1.555 8.574 1.00 0.00 H new ATOM 284 N ARG A 20 5.748 -0.768 1.325 1.00 0.00 N ATOM 285 CA ARG A 20 7.007 -0.552 0.630 1.00 0.00 C ATOM 286 C ARG A 20 6.820 0.276 -0.653 1.00 0.00 C ATOM 287 O ARG A 20 7.653 1.113 -0.977 1.00 0.00 O ATOM 288 CB ARG A 20 7.621 -1.911 0.331 1.00 0.00 C ATOM 289 CG ARG A 20 8.981 -1.909 -0.320 1.00 0.00 C ATOM 290 CD ARG A 20 9.425 -3.338 -0.519 1.00 0.00 C ATOM 291 NE ARG A 20 10.749 -3.474 -1.124 1.00 0.00 N ATOM 292 CZ ARG A 20 11.101 -4.490 -1.921 1.00 0.00 C ATOM 293 NH1 ARG A 20 10.178 -5.343 -2.375 1.00 0.00 N ATOM 294 NH2 ARG A 20 12.363 -4.629 -2.295 1.00 0.00 N ATOM 0 H ARG A 20 5.557 -1.752 1.512 1.00 0.00 H new ATOM 0 HA ARG A 20 7.678 0.027 1.265 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.692 -2.466 1.266 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.935 -2.460 -0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.941 -1.389 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.697 -1.374 0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.425 -3.845 0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.696 -3.849 -1.148 1.00 0.00 H new ATOM 0 HE ARG A 20 11.444 -2.754 -0.928 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.199 -5.222 -2.114 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.452 -6.115 -2.982 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.066 -3.962 -1.976 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.633 -5.403 -2.902 1.00 0.00 H new ATOM 308 N GLU A 21 5.743 0.045 -1.380 1.00 0.00 N ATOM 309 CA GLU A 21 5.484 0.839 -2.568 1.00 0.00 C ATOM 310 C GLU A 21 4.679 2.116 -2.250 1.00 0.00 C ATOM 311 O GLU A 21 4.936 3.180 -2.827 1.00 0.00 O ATOM 312 CB GLU A 21 4.866 0.008 -3.716 1.00 0.00 C ATOM 313 CG GLU A 21 3.608 -0.769 -3.363 1.00 0.00 C ATOM 314 CD GLU A 21 3.061 -1.538 -4.543 1.00 0.00 C ATOM 315 OE1 GLU A 21 2.188 -1.005 -5.255 1.00 0.00 O ATOM 316 OE2 GLU A 21 3.504 -2.691 -4.796 1.00 0.00 O ATOM 0 H GLU A 21 5.046 -0.671 -1.176 1.00 0.00 H new ATOM 0 HA GLU A 21 6.454 1.174 -2.936 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.636 0.680 -4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.617 -0.696 -4.076 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.827 -1.462 -2.550 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.848 -0.079 -2.997 1.00 0.00 H new ATOM 323 N ALA A 22 3.753 2.022 -1.305 1.00 0.00 N ATOM 324 CA ALA A 22 2.904 3.158 -0.928 1.00 0.00 C ATOM 325 C ALA A 22 3.696 4.288 -0.274 1.00 0.00 C ATOM 326 O ALA A 22 3.508 5.456 -0.607 1.00 0.00 O ATOM 327 CB ALA A 22 1.784 2.713 -0.005 1.00 0.00 C ATOM 0 H ALA A 22 3.566 1.168 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 22 2.478 3.546 -1.853 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.168 3.572 0.261 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.169 1.969 -0.511 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.209 2.278 0.899 1.00 0.00 H new ATOM 333 N GLU A 23 4.615 3.943 0.616 1.00 0.00 N ATOM 334 CA GLU A 23 5.391 4.945 1.359 1.00 0.00 C ATOM 335 C GLU A 23 6.377 5.687 0.455 1.00 0.00 C ATOM 336 O GLU A 23 6.923 6.714 0.830 1.00 0.00 O ATOM 337 CB GLU A 23 6.101 4.318 2.556 1.00 0.00 C ATOM 338 CG GLU A 23 5.154 3.640 3.537 1.00 0.00 C ATOM 339 CD GLU A 23 5.869 3.046 4.726 1.00 0.00 C ATOM 340 OE1 GLU A 23 6.766 2.191 4.534 1.00 0.00 O ATOM 341 OE2 GLU A 23 5.531 3.405 5.888 1.00 0.00 O ATOM 0 H GLU A 23 4.847 2.977 0.847 1.00 0.00 H new ATOM 0 HA GLU A 23 4.685 5.683 1.739 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.824 3.586 2.197 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.663 5.091 3.081 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.419 4.366 3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.604 2.854 3.020 1.00 0.00 H new ATOM 348 N GLU A 24 6.584 5.157 -0.729 1.00 0.00 N ATOM 349 CA GLU A 24 7.402 5.812 -1.736 1.00 0.00 C ATOM 350 C GLU A 24 6.607 6.928 -2.392 1.00 0.00 C ATOM 351 O GLU A 24 7.158 7.929 -2.830 1.00 0.00 O ATOM 352 CB GLU A 24 7.851 4.812 -2.785 1.00 0.00 C ATOM 353 CG GLU A 24 8.831 3.783 -2.276 1.00 0.00 C ATOM 354 CD GLU A 24 10.157 4.389 -1.912 1.00 0.00 C ATOM 355 OE1 GLU A 24 10.340 4.823 -0.768 1.00 0.00 O ATOM 356 OE2 GLU A 24 11.054 4.446 -2.790 1.00 0.00 O ATOM 0 H GLU A 24 6.193 4.262 -1.025 1.00 0.00 H new ATOM 0 HA GLU A 24 8.286 6.231 -1.255 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.975 4.299 -3.181 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.306 5.352 -3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.410 3.284 -1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.980 3.019 -3.038 1.00 0.00 H new ATOM 363 N ARG A 25 5.302 6.747 -2.440 1.00 0.00 N ATOM 364 CA ARG A 25 4.411 7.743 -3.004 1.00 0.00 C ATOM 365 C ARG A 25 4.120 8.794 -1.962 1.00 0.00 C ATOM 366 O ARG A 25 3.996 9.972 -2.267 1.00 0.00 O ATOM 367 CB ARG A 25 3.106 7.104 -3.493 1.00 0.00 C ATOM 368 CG ARG A 25 3.291 6.093 -4.610 1.00 0.00 C ATOM 369 CD ARG A 25 3.940 6.730 -5.829 1.00 0.00 C ATOM 370 NE ARG A 25 4.111 5.781 -6.921 1.00 0.00 N ATOM 371 CZ ARG A 25 4.908 5.963 -7.974 1.00 0.00 C ATOM 372 NH1 ARG A 25 5.705 7.031 -8.042 1.00 0.00 N ATOM 373 NH2 ARG A 25 4.934 5.055 -8.939 1.00 0.00 N ATOM 0 H ARG A 25 4.831 5.912 -2.092 1.00 0.00 H new ATOM 0 HA ARG A 25 4.897 8.203 -3.864 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.616 6.614 -2.651 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.435 7.891 -3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.908 5.266 -4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.324 5.673 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.328 7.566 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.911 7.138 -5.550 1.00 0.00 H new ATOM 0 HE ARG A 25 3.580 4.911 -6.876 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.707 7.715 -7.285 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.312 7.164 -8.851 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.347 4.224 -8.873 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.541 5.188 -9.748 1.00 0.00 H new ATOM 387 N CYS A 26 4.020 8.352 -0.732 1.00 0.00 N ATOM 388 CA CYS A 26 3.811 9.237 0.386 1.00 0.00 C ATOM 389 C CYS A 26 5.136 9.885 0.783 1.00 0.00 C ATOM 390 O CYS A 26 5.888 9.345 1.603 1.00 0.00 O ATOM 391 CB CYS A 26 3.230 8.455 1.566 1.00 0.00 C ATOM 392 SG CYS A 26 1.680 7.565 1.182 1.00 0.00 S ATOM 0 H CYS A 26 4.082 7.366 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 26 3.106 10.018 0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.973 7.736 1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.046 9.145 2.390 1.00 0.00 H new HETATM 397 N NH2 A 27 5.440 11.015 0.188 1.00 0.00 N TER 400 NH2 A 27