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+ 153:sc= 0.0729 (180deg=0.0108) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0891 USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= 1.26 (180deg=1.08) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.054 -6.325 3.300 1.00 0.00 N ATOM 2 CA THR A 1 -3.345 -6.251 1.895 1.00 0.00 C ATOM 3 C THR A 1 -3.527 -4.791 1.436 1.00 0.00 C ATOM 4 O THR A 1 -2.854 -4.346 0.517 1.00 0.00 O ATOM 5 CB THR A 1 -4.599 -7.077 1.587 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.439 -8.381 2.167 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.809 -7.218 0.082 1.00 0.00 C ATOM 0 H1 THR A 1 -3.377 -7.240 3.674 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.029 -6.234 3.447 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.545 -5.555 3.797 1.00 0.00 H new ATOM 0 HA THR A 1 -2.500 -6.662 1.343 1.00 0.00 H new ATOM 0 HB THR A 1 -5.468 -6.570 2.006 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.235 -8.922 1.980 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.706 -7.809 -0.107 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.925 -6.230 -0.363 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.947 -7.716 -0.361 1.00 0.00 H new ATOM 17 N CYS A 2 -4.399 -4.042 2.075 1.00 0.00 N ATOM 18 CA CYS A 2 -4.649 -2.685 1.644 1.00 0.00 C ATOM 19 C CYS A 2 -4.059 -1.672 2.592 1.00 0.00 C ATOM 20 O CYS A 2 -4.492 -1.529 3.746 1.00 0.00 O ATOM 21 CB CYS A 2 -6.136 -2.430 1.425 1.00 0.00 C ATOM 22 SG CYS A 2 -6.881 -3.494 0.141 1.00 0.00 S ATOM 0 H CYS A 2 -4.940 -4.345 2.885 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.146 -2.563 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.665 -2.586 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.280 -1.386 1.148 1.00 0.00 H new ATOM 27 N VAL A 3 -3.064 -0.997 2.120 1.00 0.00 N ATOM 28 CA VAL A 3 -2.429 0.051 2.858 1.00 0.00 C ATOM 29 C VAL A 3 -2.824 1.380 2.228 1.00 0.00 C ATOM 30 O VAL A 3 -3.263 1.418 1.072 1.00 0.00 O ATOM 31 CB VAL A 3 -0.885 -0.117 2.903 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.507 -1.381 3.661 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.314 -0.164 1.509 1.00 0.00 C ATOM 0 H VAL A 3 -2.661 -1.158 1.197 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.763 0.014 3.895 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.466 0.744 3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.578 -1.482 3.682 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.886 -1.320 4.681 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.942 -2.248 3.163 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.768 -0.282 1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.744 -1.007 0.968 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.552 0.763 0.987 1.00 0.00 H new ATOM 43 N GLU A 4 -2.689 2.443 2.949 1.00 0.00 N ATOM 44 CA GLU A 4 -3.157 3.716 2.477 1.00 0.00 C ATOM 45 C GLU A 4 -2.039 4.719 2.395 1.00 0.00 C ATOM 46 O GLU A 4 -1.086 4.682 3.187 1.00 0.00 O ATOM 47 CB GLU A 4 -4.239 4.242 3.409 1.00 0.00 C ATOM 48 CG GLU A 4 -5.429 3.319 3.547 1.00 0.00 C ATOM 49 CD GLU A 4 -6.428 3.827 4.531 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.249 3.598 5.740 1.00 0.00 O ATOM 51 OE2 GLU A 4 -7.416 4.433 4.126 1.00 0.00 O ATOM 0 H GLU A 4 -2.257 2.461 3.873 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.562 3.574 1.475 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.806 4.410 4.395 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.582 5.209 3.042 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.908 3.199 2.575 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.086 2.332 3.857 1.00 0.00 H new ATOM 58 N CYS A 5 -2.135 5.587 1.428 1.00 0.00 N ATOM 59 CA CYS A 5 -1.233 6.693 1.308 1.00 0.00 C ATOM 60 C CYS A 5 -2.002 7.892 0.808 1.00 0.00 C ATOM 61 O CYS A 5 -2.349 7.966 -0.372 1.00 0.00 O ATOM 62 CB CYS A 5 -0.053 6.386 0.378 1.00 0.00 C ATOM 63 SG CYS A 5 1.169 7.744 0.277 1.00 0.00 S ATOM 0 H CYS A 5 -2.846 5.545 0.698 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.808 6.898 2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.448 5.482 0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.434 6.175 -0.621 1.00 0.00 H new HETATM 68 N DAL A 6 -2.342 8.778 1.727 1.00 0.00 N HETATM 69 CA DAL A 6 -3.069 10.010 1.429 1.00 0.00 C HETATM 70 CB DAL A 6 -3.330 10.824 2.700 1.00 0.00 C HETATM 71 C DAL A 6 -4.370 9.787 0.610 1.00 0.00 C HETATM 72 O DAL A 6 -4.571 10.468 -0.395 1.00 0.00 O HETATM 0 HB3 DAL A 6 -3.924 10.231 3.396 1.00 0.00 H new HETATM 0 HB2 DAL A 6 -2.380 11.087 3.165 1.00 0.00 H new HETATM 0 HB1 DAL A 6 -3.872 11.734 2.444 1.00 0.00 H new HETATM 0 HA DAL A 6 -2.415 10.593 0.780 1.00 0.00 H new HETATM 0 H DAL A 6 -2.078 8.561 2.688 1.00 0.00 H new HETATM 78 N DPR A 7 -5.278 8.834 0.991 1.00 0.00 N HETATM 79 CA DPR A 7 -6.496 8.585 0.218 1.00 0.00 C HETATM 80 CB DPR A 7 -7.454 8.068 1.280 1.00 0.00 C HETATM 81 CG DPR A 7 -6.587 7.290 2.211 1.00 0.00 C HETATM 82 CD DPR A 7 -5.246 7.978 2.216 1.00 0.00 C HETATM 83 C DPR A 7 -6.306 7.529 -0.882 1.00 0.00 C HETATM 84 O DPR A 7 -7.286 6.997 -1.427 1.00 0.00 O HETATM 0 HG3 DPR A 7 -7.016 7.267 3.213 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -6.492 6.256 1.881 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -4.428 7.259 2.180 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -5.106 8.575 3.117 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -7.956 8.887 1.795 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -8.232 7.441 0.843 1.00 0.00 H new HETATM 0 HA DPR A 7 -6.834 9.475 -0.312 1.00 0.00 H new ATOM 92 N VAL A 8 -5.069 7.233 -1.225 1.00 0.00 N ATOM 93 CA VAL A 8 -4.801 6.212 -2.211 1.00 0.00 C ATOM 94 C VAL A 8 -4.771 4.865 -1.515 1.00 0.00 C ATOM 95 O VAL A 8 -4.118 4.715 -0.471 1.00 0.00 O ATOM 96 CB VAL A 8 -3.459 6.450 -2.961 1.00 0.00 C ATOM 97 CG1 VAL A 8 -3.225 5.375 -4.014 1.00 0.00 C ATOM 98 CG2 VAL A 8 -3.443 7.826 -3.603 1.00 0.00 C ATOM 0 H VAL A 8 -4.240 7.683 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.592 6.244 -2.960 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.652 6.395 -2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.280 5.565 -4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.188 4.397 -3.534 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.039 5.393 -4.739 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.496 7.974 -4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.264 7.905 -4.315 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.557 8.588 -2.832 1.00 0.00 H new ATOM 108 N LYS A 9 -5.489 3.920 -2.059 1.00 0.00 N ATOM 109 CA LYS A 9 -5.581 2.596 -1.504 1.00 0.00 C ATOM 110 C LYS A 9 -4.650 1.686 -2.267 1.00 0.00 C ATOM 111 O LYS A 9 -4.866 1.402 -3.454 1.00 0.00 O ATOM 112 CB LYS A 9 -7.005 2.077 -1.640 1.00 0.00 C ATOM 113 CG LYS A 9 -8.060 2.964 -1.011 1.00 0.00 C ATOM 114 CD LYS A 9 -8.032 2.926 0.507 1.00 0.00 C ATOM 115 CE LYS A 9 -9.170 3.758 1.091 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.313 3.570 2.547 1.00 0.00 N ATOM 0 H LYS A 9 -6.034 4.049 -2.911 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.307 2.622 -0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.234 1.956 -2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.063 1.088 -1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.913 3.990 -1.347 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.045 2.653 -1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.116 1.895 0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.076 3.306 0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.992 4.812 0.879 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.104 3.487 0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.286 3.799 2.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.104 2.581 2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.649 4.197 3.045 1.00 0.00 H new ATOM 130 N VAL A 10 -3.627 1.263 -1.627 1.00 0.00 N ATOM 131 CA VAL A 10 -2.675 0.383 -2.241 1.00 0.00 C ATOM 132 C VAL A 10 -2.937 -1.024 -1.750 1.00 0.00 C ATOM 133 O VAL A 10 -2.588 -1.382 -0.624 1.00 0.00 O ATOM 134 CB VAL A 10 -1.204 0.794 -1.942 1.00 0.00 C ATOM 135 CG1 VAL A 10 -0.216 -0.121 -2.663 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.956 2.253 -2.319 1.00 0.00 C ATOM 0 H VAL A 10 -3.414 1.510 -0.661 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.799 0.443 -3.322 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.044 0.685 -0.869 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.803 0.192 -2.434 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.363 -1.149 -2.331 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.382 -0.060 -3.739 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.079 2.514 -2.100 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.148 2.392 -3.383 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.622 2.896 -1.743 1.00 0.00 H new ATOM 146 N CYS A 11 -3.607 -1.789 -2.554 1.00 0.00 N ATOM 147 CA CYS A 11 -3.925 -3.138 -2.207 1.00 0.00 C ATOM 148 C CYS A 11 -2.975 -4.084 -2.890 1.00 0.00 C ATOM 149 O CYS A 11 -2.944 -4.185 -4.116 1.00 0.00 O ATOM 150 CB CYS A 11 -5.384 -3.467 -2.529 1.00 0.00 C ATOM 151 SG CYS A 11 -6.597 -2.458 -1.593 1.00 0.00 S ATOM 0 H CYS A 11 -3.949 -1.496 -3.469 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.807 -3.257 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.552 -3.322 -3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.564 -4.521 -2.318 1.00 0.00 H new ATOM 156 N ARG A 12 -2.168 -4.717 -2.095 1.00 0.00 N ATOM 157 CA ARG A 12 -1.192 -5.647 -2.530 1.00 0.00 C ATOM 158 C ARG A 12 -1.101 -6.722 -1.451 1.00 0.00 C ATOM 159 O ARG A 12 -0.919 -6.395 -0.288 1.00 0.00 O ATOM 160 CB ARG A 12 0.108 -4.903 -2.726 1.00 0.00 C ATOM 161 CG ARG A 12 1.193 -5.670 -3.429 1.00 0.00 C ATOM 162 CD ARG A 12 2.219 -4.683 -3.883 1.00 0.00 C ATOM 163 NE ARG A 12 3.440 -5.288 -4.413 1.00 0.00 N ATOM 164 CZ ARG A 12 4.218 -4.749 -5.358 1.00 0.00 C ATOM 165 NH1 ARG A 12 3.774 -3.733 -6.092 1.00 0.00 N ATOM 166 NH2 ARG A 12 5.428 -5.240 -5.587 1.00 0.00 N ATOM 0 H ARG A 12 -2.178 -4.588 -1.083 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.440 -6.124 -3.478 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.096 -3.994 -3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.480 -4.594 -1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.638 -6.405 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.786 -6.218 -4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.780 -4.046 -4.651 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.481 -4.037 -3.045 1.00 0.00 H new ATOM 0 HE ARG A 12 3.720 -6.192 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.837 -3.362 -5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.371 -3.325 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.769 -6.032 -5.042 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.018 -4.826 -6.309 1.00 0.00 H new ATOM 180 N PRO A 13 -1.295 -8.007 -1.826 1.00 0.00 N ATOM 181 CA PRO A 13 -1.405 -9.161 -0.885 1.00 0.00 C ATOM 182 C PRO A 13 -0.382 -9.201 0.252 1.00 0.00 C ATOM 183 O PRO A 13 -0.729 -9.494 1.400 1.00 0.00 O ATOM 184 CB PRO A 13 -1.213 -10.359 -1.797 1.00 0.00 C ATOM 185 CG PRO A 13 -1.785 -9.920 -3.092 1.00 0.00 C ATOM 186 CD PRO A 13 -1.443 -8.464 -3.227 1.00 0.00 C ATOM 0 HA PRO A 13 -2.354 -9.115 -0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.160 -10.621 -1.895 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.727 -11.240 -1.412 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.368 -10.496 -3.918 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.864 -10.070 -3.112 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.524 -8.320 -3.795 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.228 -7.915 -3.747 1.00 0.00 H new ATOM 194 N ASP A 14 0.850 -8.915 -0.057 1.00 0.00 N ATOM 195 CA ASP A 14 1.906 -8.974 0.934 1.00 0.00 C ATOM 196 C ASP A 14 2.029 -7.639 1.678 1.00 0.00 C ATOM 197 O ASP A 14 2.177 -6.596 1.055 1.00 0.00 O ATOM 198 CB ASP A 14 3.237 -9.390 0.296 1.00 0.00 C ATOM 199 CG ASP A 14 3.296 -10.843 -0.115 1.00 0.00 C ATOM 200 OD1 ASP A 14 2.804 -11.200 -1.201 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.880 -11.657 0.628 1.00 0.00 O ATOM 0 H ASP A 14 1.157 -8.637 -0.989 1.00 0.00 H new ATOM 0 HA ASP A 14 1.644 -9.737 1.667 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.418 -8.768 -0.581 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.044 -9.190 1.001 1.00 0.00 H new ATOM 206 N PRO A 15 1.943 -7.663 3.026 1.00 0.00 N ATOM 207 CA PRO A 15 1.955 -6.455 3.880 1.00 0.00 C ATOM 208 C PRO A 15 3.182 -5.531 3.711 1.00 0.00 C ATOM 209 O PRO A 15 3.022 -4.358 3.395 1.00 0.00 O ATOM 210 CB PRO A 15 1.890 -7.017 5.310 1.00 0.00 C ATOM 211 CG PRO A 15 2.257 -8.450 5.181 1.00 0.00 C ATOM 212 CD PRO A 15 1.781 -8.874 3.837 1.00 0.00 C ATOM 0 HA PRO A 15 1.125 -5.803 3.608 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.579 -6.492 5.971 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.892 -6.902 5.733 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.334 -8.587 5.275 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.790 -9.045 5.966 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.370 -9.703 3.444 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.743 -9.205 3.864 1.00 0.00 H new ATOM 220 N GLU A 16 4.394 -6.066 3.894 1.00 0.00 N ATOM 221 CA GLU A 16 5.639 -5.261 3.833 1.00 0.00 C ATOM 222 C GLU A 16 5.784 -4.752 2.409 1.00 0.00 C ATOM 223 O GLU A 16 6.073 -3.584 2.166 1.00 0.00 O ATOM 224 CB GLU A 16 6.835 -6.161 4.210 1.00 0.00 C ATOM 225 CG GLU A 16 8.092 -5.459 4.737 1.00 0.00 C ATOM 226 CD GLU A 16 8.826 -4.558 3.758 1.00 0.00 C ATOM 227 OE1 GLU A 16 9.632 -5.064 2.950 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.680 -3.330 3.834 1.00 0.00 O ATOM 0 H GLU A 16 4.549 -7.056 4.087 1.00 0.00 H new ATOM 0 HA GLU A 16 5.606 -4.420 4.526 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.500 -6.871 4.967 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.114 -6.741 3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.811 -4.862 5.605 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.788 -6.222 5.086 1.00 0.00 H new ATOM 235 N GLU A 17 5.529 -5.659 1.504 1.00 0.00 N ATOM 236 CA GLU A 17 5.509 -5.429 0.062 1.00 0.00 C ATOM 237 C GLU A 17 4.596 -4.216 -0.279 1.00 0.00 C ATOM 238 O GLU A 17 4.989 -3.315 -1.020 1.00 0.00 O ATOM 239 CB GLU A 17 4.938 -6.687 -0.572 1.00 0.00 C ATOM 240 CG GLU A 17 5.026 -6.806 -2.073 1.00 0.00 C ATOM 241 CD GLU A 17 6.421 -7.049 -2.572 1.00 0.00 C ATOM 242 OE1 GLU A 17 6.767 -6.555 -3.648 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.205 -7.750 -1.888 1.00 0.00 O ATOM 0 H GLU A 17 5.318 -6.626 1.751 1.00 0.00 H new ATOM 0 HA GLU A 17 6.511 -5.212 -0.309 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.447 -7.546 -0.135 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.888 -6.761 -0.289 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.383 -7.622 -2.404 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.640 -5.892 -2.526 1.00 0.00 H new ATOM 250 N ALA A 18 3.388 -4.206 0.288 1.00 0.00 N ATOM 251 CA ALA A 18 2.426 -3.124 0.072 1.00 0.00 C ATOM 252 C ALA A 18 2.882 -1.834 0.746 1.00 0.00 C ATOM 253 O ALA A 18 2.776 -0.746 0.164 1.00 0.00 O ATOM 254 CB ALA A 18 1.037 -3.521 0.566 1.00 0.00 C ATOM 0 H ALA A 18 3.051 -4.944 0.907 1.00 0.00 H new ATOM 0 HA ALA A 18 2.371 -2.944 -1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.341 -2.700 0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.697 -4.404 0.025 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.080 -3.743 1.632 1.00 0.00 H new ATOM 260 N ARG A 19 3.395 -1.964 1.972 1.00 0.00 N ATOM 261 CA ARG A 19 3.923 -0.828 2.746 1.00 0.00 C ATOM 262 C ARG A 19 4.999 -0.113 1.965 1.00 0.00 C ATOM 263 O ARG A 19 5.007 1.109 1.883 1.00 0.00 O ATOM 264 CB ARG A 19 4.510 -1.300 4.082 1.00 0.00 C ATOM 265 CG ARG A 19 3.494 -1.784 5.097 1.00 0.00 C ATOM 266 CD ARG A 19 2.621 -0.649 5.600 1.00 0.00 C ATOM 267 NE ARG A 19 3.422 0.402 6.237 1.00 0.00 N ATOM 268 CZ ARG A 19 3.224 0.899 7.461 1.00 0.00 C ATOM 269 NH1 ARG A 19 2.267 0.419 8.243 1.00 0.00 N ATOM 270 NH2 ARG A 19 4.010 1.862 7.901 1.00 0.00 N ATOM 0 H ARG A 19 3.458 -2.858 2.460 1.00 0.00 H new ATOM 0 HA ARG A 19 3.094 -0.147 2.939 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.217 -2.106 3.886 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.077 -0.480 4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.867 -2.553 4.646 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.011 -2.246 5.938 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.058 -0.225 4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.893 -1.036 6.313 1.00 0.00 H new ATOM 0 HE ARG A 19 4.198 0.787 5.698 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.671 -0.339 7.912 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.127 0.808 9.175 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.759 2.219 7.308 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.869 2.250 8.834 1.00 0.00 H new ATOM 284 N ARG A 20 5.871 -0.905 1.375 1.00 0.00 N ATOM 285 CA ARG A 20 6.986 -0.450 0.559 1.00 0.00 C ATOM 286 C ARG A 20 6.488 0.478 -0.540 1.00 0.00 C ATOM 287 O ARG A 20 7.004 1.579 -0.728 1.00 0.00 O ATOM 288 CB ARG A 20 7.629 -1.678 -0.055 1.00 0.00 C ATOM 289 CG ARG A 20 8.918 -1.447 -0.794 1.00 0.00 C ATOM 290 CD ARG A 20 9.420 -2.756 -1.355 1.00 0.00 C ATOM 291 NE ARG A 20 9.503 -3.797 -0.312 1.00 0.00 N ATOM 292 CZ ARG A 20 9.196 -5.090 -0.499 1.00 0.00 C ATOM 293 NH1 ARG A 20 8.960 -5.549 -1.715 1.00 0.00 N ATOM 294 NH2 ARG A 20 9.155 -5.920 0.530 1.00 0.00 N ATOM 0 H ARG A 20 5.824 -1.921 1.451 1.00 0.00 H new ATOM 0 HA ARG A 20 7.704 0.101 1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.813 -2.403 0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.915 -2.132 -0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.764 -0.729 -1.600 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.662 -1.018 -0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.755 -3.090 -2.151 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.403 -2.608 -1.802 1.00 0.00 H new ATOM 0 HE ARG A 20 9.816 -3.514 0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.011 -4.920 -2.516 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.727 -6.532 -1.853 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.357 -5.578 1.469 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.921 -6.902 0.384 1.00 0.00 H new ATOM 308 N GLU A 21 5.462 0.030 -1.226 1.00 0.00 N ATOM 309 CA GLU A 21 4.842 0.784 -2.285 1.00 0.00 C ATOM 310 C GLU A 21 4.233 2.077 -1.762 1.00 0.00 C ATOM 311 O GLU A 21 4.578 3.167 -2.230 1.00 0.00 O ATOM 312 CB GLU A 21 3.769 -0.060 -2.961 1.00 0.00 C ATOM 313 CG GLU A 21 4.318 -1.218 -3.761 1.00 0.00 C ATOM 314 CD GLU A 21 5.040 -0.751 -4.996 1.00 0.00 C ATOM 315 OE1 GLU A 21 6.263 -0.547 -4.959 1.00 0.00 O ATOM 316 OE2 GLU A 21 4.376 -0.570 -6.042 1.00 0.00 O ATOM 0 H GLU A 21 5.031 -0.880 -1.060 1.00 0.00 H new ATOM 0 HA GLU A 21 5.612 1.045 -3.011 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.090 -0.446 -2.200 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.180 0.578 -3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.999 -1.799 -3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.502 -1.882 -4.046 1.00 0.00 H new ATOM 323 N ALA A 22 3.373 1.953 -0.768 1.00 0.00 N ATOM 324 CA ALA A 22 2.633 3.081 -0.223 1.00 0.00 C ATOM 325 C ALA A 22 3.536 4.153 0.352 1.00 0.00 C ATOM 326 O ALA A 22 3.435 5.312 -0.026 1.00 0.00 O ATOM 327 CB ALA A 22 1.653 2.615 0.826 1.00 0.00 C ATOM 0 H ALA A 22 3.166 1.064 -0.313 1.00 0.00 H new ATOM 0 HA ALA A 22 2.091 3.529 -1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.109 3.472 1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.949 1.913 0.380 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.193 2.123 1.635 1.00 0.00 H new ATOM 333 N GLU A 23 4.441 3.761 1.216 1.00 0.00 N ATOM 334 CA GLU A 23 5.301 4.709 1.902 1.00 0.00 C ATOM 335 C GLU A 23 6.280 5.396 0.957 1.00 0.00 C ATOM 336 O GLU A 23 6.694 6.535 1.203 1.00 0.00 O ATOM 337 CB GLU A 23 5.977 4.053 3.089 1.00 0.00 C ATOM 338 CG GLU A 23 4.969 3.599 4.131 1.00 0.00 C ATOM 339 CD GLU A 23 5.587 2.910 5.311 1.00 0.00 C ATOM 340 OE1 GLU A 23 5.658 1.669 5.318 1.00 0.00 O ATOM 341 OE2 GLU A 23 6.004 3.588 6.278 1.00 0.00 O ATOM 0 H GLU A 23 4.605 2.786 1.465 1.00 0.00 H new ATOM 0 HA GLU A 23 4.674 5.511 2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.559 3.197 2.749 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.678 4.755 3.542 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.407 4.465 4.481 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.254 2.924 3.661 1.00 0.00 H new ATOM 348 N GLU A 24 6.619 4.723 -0.135 1.00 0.00 N ATOM 349 CA GLU A 24 7.429 5.331 -1.183 1.00 0.00 C ATOM 350 C GLU A 24 6.601 6.400 -1.900 1.00 0.00 C ATOM 351 O GLU A 24 7.097 7.491 -2.219 1.00 0.00 O ATOM 352 CB GLU A 24 7.901 4.277 -2.190 1.00 0.00 C ATOM 353 CG GLU A 24 8.672 4.848 -3.373 1.00 0.00 C ATOM 354 CD GLU A 24 9.058 3.796 -4.372 1.00 0.00 C ATOM 355 OE1 GLU A 24 10.241 3.442 -4.460 1.00 0.00 O ATOM 356 OE2 GLU A 24 8.167 3.279 -5.085 1.00 0.00 O ATOM 0 H GLU A 24 6.346 3.757 -0.318 1.00 0.00 H new ATOM 0 HA GLU A 24 8.310 5.785 -0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.532 3.554 -1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.034 3.733 -2.564 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.064 5.607 -3.866 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.571 5.346 -3.010 1.00 0.00 H new ATOM 363 N ARG A 25 5.321 6.085 -2.117 1.00 0.00 N ATOM 364 CA ARG A 25 4.386 6.993 -2.777 1.00 0.00 C ATOM 365 C ARG A 25 4.125 8.208 -1.913 1.00 0.00 C ATOM 366 O ARG A 25 3.836 9.281 -2.422 1.00 0.00 O ATOM 367 CB ARG A 25 3.049 6.303 -3.084 1.00 0.00 C ATOM 368 CG ARG A 25 3.122 5.142 -4.063 1.00 0.00 C ATOM 369 CD ARG A 25 3.597 5.575 -5.441 1.00 0.00 C ATOM 370 NE ARG A 25 2.692 6.545 -6.060 1.00 0.00 N ATOM 371 CZ ARG A 25 2.667 6.847 -7.362 1.00 0.00 C ATOM 372 NH1 ARG A 25 3.481 6.220 -8.214 1.00 0.00 N ATOM 373 NH2 ARG A 25 1.817 7.769 -7.809 1.00 0.00 N ATOM 0 H ARG A 25 4.907 5.195 -1.840 1.00 0.00 H new ATOM 0 HA ARG A 25 4.846 7.299 -3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.624 5.940 -2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.358 7.047 -3.481 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.798 4.382 -3.671 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.138 4.680 -4.149 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.593 6.011 -5.360 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.684 4.700 -6.085 1.00 0.00 H new ATOM 0 HE ARG A 25 2.030 7.027 -5.452 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.126 5.507 -7.872 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.458 6.454 -9.207 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.189 8.241 -7.159 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.794 8.003 -8.802 1.00 0.00 H new ATOM 387 N CYS A 26 4.181 8.018 -0.615 1.00 0.00 N ATOM 388 CA CYS A 26 4.001 9.103 0.324 1.00 0.00 C ATOM 389 C CYS A 26 5.200 10.052 0.268 1.00 0.00 C ATOM 390 O CYS A 26 5.132 11.120 -0.356 1.00 0.00 O ATOM 391 CB CYS A 26 3.772 8.573 1.748 1.00 0.00 C ATOM 392 SG CYS A 26 2.290 7.501 1.964 1.00 0.00 S ATOM 0 H CYS A 26 4.352 7.111 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 26 3.109 9.661 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.654 8.010 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.686 9.423 2.424 1.00 0.00 H new HETATM 397 N NH2 A 27 6.297 9.669 0.876 1.00 0.00 N TER 400 NH2 A 27