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+ 162:sc= 1.44 (180deg=1.22) USER MOD Single : A 1 THR OG1 : rot 92:sc= 0.232 USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 1.05 (180deg=1.02) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.806 -7.267 1.559 1.00 0.00 N ATOM 2 CA THR A 1 -3.726 -6.264 2.571 1.00 0.00 C ATOM 3 C THR A 1 -3.686 -4.885 1.898 1.00 0.00 C ATOM 4 O THR A 1 -2.903 -4.667 0.961 1.00 0.00 O ATOM 5 CB THR A 1 -2.462 -6.504 3.395 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.372 -7.912 3.687 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.532 -5.742 4.700 1.00 0.00 C ATOM 0 H1 THR A 1 -3.531 -8.187 1.959 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.781 -7.323 1.202 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.164 -7.024 0.778 1.00 0.00 H new ATOM 0 HA THR A 1 -4.592 -6.306 3.232 1.00 0.00 H new ATOM 0 HB THR A 1 -1.593 -6.165 2.831 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.844 -8.357 2.992 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.625 -5.923 5.276 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.625 -4.676 4.494 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.397 -6.078 5.271 1.00 0.00 H new ATOM 17 N CYS A 2 -4.524 -3.983 2.344 1.00 0.00 N ATOM 18 CA CYS A 2 -4.603 -2.667 1.759 1.00 0.00 C ATOM 19 C CYS A 2 -4.123 -1.614 2.731 1.00 0.00 C ATOM 20 O CYS A 2 -4.683 -1.460 3.817 1.00 0.00 O ATOM 21 CB CYS A 2 -6.037 -2.345 1.332 1.00 0.00 C ATOM 22 SG CYS A 2 -6.743 -3.496 0.105 1.00 0.00 S ATOM 0 H CYS A 2 -5.168 -4.139 3.119 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.958 -2.661 0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.674 -2.343 2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.061 -1.336 0.920 1.00 0.00 H new ATOM 27 N VAL A 3 -3.078 -0.930 2.364 1.00 0.00 N ATOM 28 CA VAL A 3 -2.586 0.178 3.135 1.00 0.00 C ATOM 29 C VAL A 3 -3.029 1.449 2.437 1.00 0.00 C ATOM 30 O VAL A 3 -2.984 1.541 1.201 1.00 0.00 O ATOM 31 CB VAL A 3 -1.034 0.147 3.337 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.620 -1.074 4.146 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.296 0.163 2.010 1.00 0.00 C ATOM 0 H VAL A 3 -2.541 -1.125 1.519 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.000 0.123 4.142 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.762 1.048 3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.462 -1.076 4.274 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.101 -1.043 5.124 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.924 -1.979 3.620 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.779 0.141 2.191 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.583 -0.710 1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.553 1.069 1.462 1.00 0.00 H new ATOM 43 N GLU A 4 -3.516 2.385 3.188 1.00 0.00 N ATOM 44 CA GLU A 4 -4.068 3.583 2.618 1.00 0.00 C ATOM 45 C GLU A 4 -3.355 4.796 3.169 1.00 0.00 C ATOM 46 O GLU A 4 -3.253 4.972 4.394 1.00 0.00 O ATOM 47 CB GLU A 4 -5.570 3.638 2.906 1.00 0.00 C ATOM 48 CG GLU A 4 -6.300 2.389 2.427 1.00 0.00 C ATOM 49 CD GLU A 4 -7.753 2.373 2.773 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.091 2.258 3.963 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.590 2.416 1.861 1.00 0.00 O ATOM 0 H GLU A 4 -3.545 2.346 4.207 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.925 3.577 1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.727 3.759 3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.998 4.515 2.420 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.192 2.308 1.345 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.822 1.511 2.861 1.00 0.00 H new ATOM 58 N CYS A 5 -2.842 5.601 2.289 1.00 0.00 N ATOM 59 CA CYS A 5 -2.113 6.786 2.657 1.00 0.00 C ATOM 60 C CYS A 5 -2.537 7.948 1.775 1.00 0.00 C ATOM 61 O CYS A 5 -2.432 7.876 0.560 1.00 0.00 O ATOM 62 CB CYS A 5 -0.598 6.531 2.558 1.00 0.00 C ATOM 63 SG CYS A 5 -0.021 5.907 0.933 1.00 0.00 S ATOM 0 H CYS A 5 -2.916 5.456 1.282 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.341 7.043 3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.073 7.460 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.315 5.813 3.327 1.00 0.00 H new HETATM 68 N DAL A 6 -3.107 8.969 2.391 1.00 0.00 N HETATM 69 CA DAL A 6 -3.554 10.179 1.693 1.00 0.00 C HETATM 70 CB DAL A 6 -4.181 11.173 2.663 1.00 0.00 C HETATM 71 C DAL A 6 -4.491 9.900 0.485 1.00 0.00 C HETATM 72 O DAL A 6 -4.285 10.477 -0.588 1.00 0.00 O HETATM 0 HB3 DAL A 6 -5.042 10.714 3.149 1.00 0.00 H new HETATM 0 HB2 DAL A 6 -3.447 11.457 3.417 1.00 0.00 H new HETATM 0 HB1 DAL A 6 -4.503 12.060 2.117 1.00 0.00 H new HETATM 0 HA DAL A 6 -2.655 10.625 1.268 1.00 0.00 H new HETATM 0 H DAL A 6 -3.237 8.884 3.399 1.00 0.00 H new HETATM 78 N DPR A 7 -5.535 9.024 0.601 1.00 0.00 N HETATM 79 CA DPR A 7 -6.399 8.712 -0.544 1.00 0.00 C HETATM 80 CB DPR A 7 -7.654 8.145 0.123 1.00 0.00 C HETATM 81 CG DPR A 7 -7.143 7.469 1.345 1.00 0.00 C HETATM 82 CD DPR A 7 -6.009 8.323 1.834 1.00 0.00 C HETATM 83 C DPR A 7 -5.782 7.662 -1.499 1.00 0.00 C HETATM 84 O DPR A 7 -6.448 7.186 -2.424 1.00 0.00 O HETATM 0 HG3 DPR A 7 -7.923 7.383 2.101 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -6.804 6.458 1.121 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -5.218 7.721 2.281 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -6.340 9.030 2.595 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -8.364 8.934 0.371 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -8.172 7.445 -0.533 1.00 0.00 H new HETATM 0 HA DPR A 7 -6.574 9.587 -1.170 1.00 0.00 H new ATOM 92 N VAL A 8 -4.524 7.327 -1.302 1.00 0.00 N ATOM 93 CA VAL A 8 -3.880 6.299 -2.099 1.00 0.00 C ATOM 94 C VAL A 8 -4.147 4.966 -1.427 1.00 0.00 C ATOM 95 O VAL A 8 -3.941 4.823 -0.225 1.00 0.00 O ATOM 96 CB VAL A 8 -2.345 6.537 -2.247 1.00 0.00 C ATOM 97 CG1 VAL A 8 -1.694 5.454 -3.102 1.00 0.00 C ATOM 98 CG2 VAL A 8 -2.072 7.910 -2.846 1.00 0.00 C ATOM 0 H VAL A 8 -3.924 7.752 -0.595 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.290 6.320 -3.109 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.907 6.491 -1.250 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.625 5.650 -3.185 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.850 4.481 -2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.142 5.457 -4.096 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.996 8.058 -2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.536 7.977 -3.830 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.488 8.680 -2.196 1.00 0.00 H new ATOM 108 N LYS A 9 -4.635 4.025 -2.182 1.00 0.00 N ATOM 109 CA LYS A 9 -5.040 2.748 -1.663 1.00 0.00 C ATOM 110 C LYS A 9 -4.160 1.676 -2.295 1.00 0.00 C ATOM 111 O LYS A 9 -4.277 1.392 -3.491 1.00 0.00 O ATOM 112 CB LYS A 9 -6.504 2.519 -2.055 1.00 0.00 C ATOM 113 CG LYS A 9 -7.216 1.391 -1.334 1.00 0.00 C ATOM 114 CD LYS A 9 -8.582 1.155 -1.959 1.00 0.00 C ATOM 115 CE LYS A 9 -9.459 0.256 -1.110 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.926 0.935 0.120 1.00 0.00 N ATOM 0 H LYS A 9 -4.765 4.123 -3.189 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.939 2.710 -0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.056 3.442 -1.878 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.546 2.323 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.620 0.480 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.328 1.637 -0.278 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.082 2.113 -2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.455 0.708 -2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.320 -0.067 -1.695 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.903 -0.642 -0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.494 0.274 0.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.105 1.251 0.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.507 1.758 -0.137 1.00 0.00 H new ATOM 130 N VAL A 10 -3.256 1.128 -1.536 1.00 0.00 N ATOM 131 CA VAL A 10 -2.369 0.118 -2.062 1.00 0.00 C ATOM 132 C VAL A 10 -2.756 -1.252 -1.532 1.00 0.00 C ATOM 133 O VAL A 10 -2.591 -1.543 -0.339 1.00 0.00 O ATOM 134 CB VAL A 10 -0.882 0.419 -1.736 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.029 -0.635 -2.344 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.492 1.804 -2.232 1.00 0.00 C ATOM 0 H VAL A 10 -3.110 1.359 -0.553 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.474 0.128 -3.147 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.763 0.393 -0.653 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.066 -0.403 -2.102 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.227 -1.614 -1.940 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.098 -0.645 -3.427 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.554 1.995 -1.993 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.633 1.857 -3.311 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.117 2.554 -1.747 1.00 0.00 H new ATOM 146 N CYS A 11 -3.287 -2.071 -2.399 1.00 0.00 N ATOM 147 CA CYS A 11 -3.704 -3.401 -2.035 1.00 0.00 C ATOM 148 C CYS A 11 -2.778 -4.429 -2.650 1.00 0.00 C ATOM 149 O CYS A 11 -2.772 -4.632 -3.867 1.00 0.00 O ATOM 150 CB CYS A 11 -5.150 -3.652 -2.475 1.00 0.00 C ATOM 151 SG CYS A 11 -6.386 -2.572 -1.665 1.00 0.00 S ATOM 0 H CYS A 11 -3.444 -1.836 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.655 -3.493 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.217 -3.515 -3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.404 -4.692 -2.269 1.00 0.00 H new ATOM 156 N ARG A 12 -1.987 -5.058 -1.818 1.00 0.00 N ATOM 157 CA ARG A 12 -1.061 -6.093 -2.245 1.00 0.00 C ATOM 158 C ARG A 12 -1.199 -7.249 -1.262 1.00 0.00 C ATOM 159 O ARG A 12 -1.680 -7.028 -0.144 1.00 0.00 O ATOM 160 CB ARG A 12 0.407 -5.584 -2.258 1.00 0.00 C ATOM 161 CG ARG A 12 0.689 -4.377 -3.157 1.00 0.00 C ATOM 162 CD ARG A 12 0.373 -4.636 -4.630 1.00 0.00 C ATOM 163 NE ARG A 12 0.691 -3.458 -5.443 1.00 0.00 N ATOM 164 CZ ARG A 12 0.013 -3.016 -6.505 1.00 0.00 C ATOM 165 NH1 ARG A 12 -0.987 -3.722 -7.018 1.00 0.00 N ATOM 166 NH2 ARG A 12 0.356 -1.856 -7.059 1.00 0.00 N ATOM 0 H ARG A 12 -1.962 -4.870 -0.816 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.298 -6.401 -3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.691 -5.327 -1.238 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.053 -6.404 -2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.100 -3.528 -2.810 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.738 -4.098 -3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.945 -5.494 -4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.682 -4.888 -4.742 1.00 0.00 H new ATOM 0 HE ARG A 12 1.514 -2.921 -5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.247 -4.616 -6.601 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.495 -3.371 -7.830 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.129 -1.315 -6.672 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.154 -1.508 -7.871 1.00 0.00 H new ATOM 180 N PRO A 13 -0.811 -8.486 -1.643 1.00 0.00 N ATOM 181 CA PRO A 13 -0.927 -9.658 -0.761 1.00 0.00 C ATOM 182 C PRO A 13 -0.213 -9.455 0.569 1.00 0.00 C ATOM 183 O PRO A 13 -0.770 -9.714 1.636 1.00 0.00 O ATOM 184 CB PRO A 13 -0.240 -10.770 -1.547 1.00 0.00 C ATOM 185 CG PRO A 13 -0.332 -10.349 -2.967 1.00 0.00 C ATOM 186 CD PRO A 13 -0.259 -8.854 -2.960 1.00 0.00 C ATOM 0 HA PRO A 13 -1.967 -9.867 -0.509 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.798 -10.889 -1.237 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.733 -11.729 -1.387 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.481 -10.777 -3.554 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.264 -10.692 -3.416 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.766 -8.502 -3.078 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.840 -8.420 -3.774 1.00 0.00 H new ATOM 194 N ASP A 14 1.002 -8.968 0.503 1.00 0.00 N ATOM 195 CA ASP A 14 1.785 -8.752 1.694 1.00 0.00 C ATOM 196 C ASP A 14 1.784 -7.292 2.062 1.00 0.00 C ATOM 197 O ASP A 14 2.014 -6.434 1.201 1.00 0.00 O ATOM 198 CB ASP A 14 3.224 -9.240 1.526 1.00 0.00 C ATOM 199 CG ASP A 14 3.324 -10.727 1.308 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.235 -11.502 2.285 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.477 -11.161 0.146 1.00 0.00 O ATOM 0 H ASP A 14 1.471 -8.713 -0.366 1.00 0.00 H new ATOM 0 HA ASP A 14 1.325 -9.331 2.494 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.680 -8.724 0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.798 -8.970 2.412 1.00 0.00 H new ATOM 206 N PRO A 15 1.532 -6.975 3.347 1.00 0.00 N ATOM 207 CA PRO A 15 1.504 -5.588 3.847 1.00 0.00 C ATOM 208 C PRO A 15 2.837 -4.879 3.631 1.00 0.00 C ATOM 209 O PRO A 15 2.886 -3.691 3.333 1.00 0.00 O ATOM 210 CB PRO A 15 1.242 -5.745 5.351 1.00 0.00 C ATOM 211 CG PRO A 15 1.528 -7.175 5.664 1.00 0.00 C ATOM 212 CD PRO A 15 1.230 -7.943 4.421 1.00 0.00 C ATOM 0 HA PRO A 15 0.755 -4.989 3.329 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.883 -5.081 5.931 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.212 -5.489 5.598 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.568 -7.307 5.963 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.911 -7.522 6.493 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.848 -8.838 4.342 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.191 -8.269 4.389 1.00 0.00 H new ATOM 220 N GLU A 16 3.902 -5.638 3.750 1.00 0.00 N ATOM 221 CA GLU A 16 5.249 -5.135 3.592 1.00 0.00 C ATOM 222 C GLU A 16 5.506 -4.739 2.141 1.00 0.00 C ATOM 223 O GLU A 16 6.082 -3.690 1.876 1.00 0.00 O ATOM 224 CB GLU A 16 6.227 -6.190 4.062 1.00 0.00 C ATOM 225 CG GLU A 16 6.035 -6.557 5.523 1.00 0.00 C ATOM 226 CD GLU A 16 6.822 -7.761 5.920 1.00 0.00 C ATOM 227 OE1 GLU A 16 6.270 -8.858 5.901 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.020 -7.639 6.237 1.00 0.00 O ATOM 0 H GLU A 16 3.858 -6.635 3.962 1.00 0.00 H new ATOM 0 HA GLU A 16 5.382 -4.239 4.198 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.113 -7.084 3.449 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.245 -5.829 3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.329 -5.713 6.147 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.977 -6.740 5.712 1.00 0.00 H new ATOM 235 N GLU A 17 5.025 -5.557 1.210 1.00 0.00 N ATOM 236 CA GLU A 17 5.160 -5.264 -0.209 1.00 0.00 C ATOM 237 C GLU A 17 4.316 -4.036 -0.549 1.00 0.00 C ATOM 238 O GLU A 17 4.737 -3.155 -1.320 1.00 0.00 O ATOM 239 CB GLU A 17 4.704 -6.459 -1.050 1.00 0.00 C ATOM 240 CG GLU A 17 4.929 -6.283 -2.544 1.00 0.00 C ATOM 241 CD GLU A 17 6.396 -6.178 -2.896 1.00 0.00 C ATOM 242 OE1 GLU A 17 6.961 -5.058 -2.905 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.021 -7.215 -3.171 1.00 0.00 O ATOM 0 H GLU A 17 4.538 -6.429 1.415 1.00 0.00 H new ATOM 0 HA GLU A 17 6.208 -5.066 -0.435 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.235 -7.350 -0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.643 -6.634 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.489 -7.126 -3.077 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.411 -5.386 -2.884 1.00 0.00 H new ATOM 250 N ALA A 18 3.132 -3.978 0.054 1.00 0.00 N ATOM 251 CA ALA A 18 2.228 -2.862 -0.117 1.00 0.00 C ATOM 252 C ALA A 18 2.899 -1.580 0.345 1.00 0.00 C ATOM 253 O ALA A 18 2.990 -0.617 -0.407 1.00 0.00 O ATOM 254 CB ALA A 18 0.928 -3.102 0.645 1.00 0.00 C ATOM 0 H ALA A 18 2.779 -4.707 0.674 1.00 0.00 H new ATOM 0 HA ALA A 18 1.982 -2.765 -1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.261 -2.251 0.504 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.448 -4.006 0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.145 -3.221 1.707 1.00 0.00 H new ATOM 260 N ARG A 19 3.418 -1.605 1.564 1.00 0.00 N ATOM 261 CA ARG A 19 4.130 -0.474 2.140 1.00 0.00 C ATOM 262 C ARG A 19 5.319 -0.062 1.314 1.00 0.00 C ATOM 263 O ARG A 19 5.558 1.125 1.141 1.00 0.00 O ATOM 264 CB ARG A 19 4.598 -0.779 3.533 1.00 0.00 C ATOM 265 CG ARG A 19 3.548 -0.646 4.602 1.00 0.00 C ATOM 266 CD ARG A 19 4.129 -1.065 5.924 1.00 0.00 C ATOM 267 NE ARG A 19 5.422 -0.421 6.181 1.00 0.00 N ATOM 268 CZ ARG A 19 6.372 -0.918 6.962 1.00 0.00 C ATOM 269 NH1 ARG A 19 6.182 -2.068 7.600 1.00 0.00 N ATOM 270 NH2 ARG A 19 7.521 -0.275 7.084 1.00 0.00 N ATOM 0 H ARG A 19 3.357 -2.413 2.183 1.00 0.00 H new ATOM 0 HA ARG A 19 3.416 0.350 2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.989 -1.796 3.554 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.427 -0.114 3.775 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.196 0.384 4.656 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.684 -1.265 4.359 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.432 -0.813 6.723 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.253 -2.148 5.939 1.00 0.00 H new ATOM 0 HE ARG A 19 5.604 0.474 5.726 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.302 -2.573 7.490 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.916 -2.446 8.199 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.673 0.598 6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.255 -0.652 7.683 1.00 0.00 H new ATOM 284 N ARG A 20 6.051 -1.045 0.803 1.00 0.00 N ATOM 285 CA ARG A 20 7.246 -0.799 0.011 1.00 0.00 C ATOM 286 C ARG A 20 6.984 0.171 -1.151 1.00 0.00 C ATOM 287 O ARG A 20 7.807 1.059 -1.421 1.00 0.00 O ATOM 288 CB ARG A 20 7.912 -2.130 -0.428 1.00 0.00 C ATOM 289 CG ARG A 20 9.168 -1.960 -1.274 1.00 0.00 C ATOM 290 CD ARG A 20 10.073 -3.197 -1.237 1.00 0.00 C ATOM 291 NE ARG A 20 9.451 -4.447 -1.722 1.00 0.00 N ATOM 292 CZ ARG A 20 10.106 -5.624 -1.805 1.00 0.00 C ATOM 293 NH1 ARG A 20 11.376 -5.707 -1.426 1.00 0.00 N ATOM 294 NH2 ARG A 20 9.491 -6.703 -2.255 1.00 0.00 N ATOM 0 H ARG A 20 5.832 -2.033 0.927 1.00 0.00 H new ATOM 0 HA ARG A 20 7.970 -0.290 0.648 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.164 -2.706 0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.186 -2.716 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.882 -1.754 -2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.727 -1.094 -0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.961 -2.996 -1.836 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.409 -3.351 -0.212 1.00 0.00 H new ATOM 0 HE ARG A 20 8.473 -4.418 -2.010 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.858 -4.881 -1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.870 -6.597 -1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.514 -6.650 -2.543 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.993 -7.589 -2.315 1.00 0.00 H new ATOM 308 N GLU A 21 5.843 0.038 -1.813 1.00 0.00 N ATOM 309 CA GLU A 21 5.484 1.001 -2.847 1.00 0.00 C ATOM 310 C GLU A 21 4.697 2.191 -2.265 1.00 0.00 C ATOM 311 O GLU A 21 4.899 3.331 -2.675 1.00 0.00 O ATOM 312 CB GLU A 21 4.762 0.360 -4.043 1.00 0.00 C ATOM 313 CG GLU A 21 3.444 -0.313 -3.726 1.00 0.00 C ATOM 314 CD GLU A 21 2.825 -0.941 -4.946 1.00 0.00 C ATOM 315 OE1 GLU A 21 2.987 -2.155 -5.145 1.00 0.00 O ATOM 316 OE2 GLU A 21 2.177 -0.234 -5.749 1.00 0.00 O ATOM 0 H GLU A 21 5.164 -0.708 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 21 6.422 1.391 -3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.585 1.131 -4.793 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.427 -0.377 -4.494 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.601 -1.077 -2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.755 0.419 -3.306 1.00 0.00 H new ATOM 323 N ALA A 22 3.841 1.921 -1.273 1.00 0.00 N ATOM 324 CA ALA A 22 2.993 2.948 -0.654 1.00 0.00 C ATOM 325 C ALA A 22 3.804 4.053 -0.013 1.00 0.00 C ATOM 326 O ALA A 22 3.621 5.209 -0.329 1.00 0.00 O ATOM 327 CB ALA A 22 2.057 2.342 0.372 1.00 0.00 C ATOM 0 H ALA A 22 3.716 0.989 -0.878 1.00 0.00 H new ATOM 0 HA ALA A 22 2.405 3.386 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.443 3.127 0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.414 1.606 -0.112 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.640 1.856 1.154 1.00 0.00 H new ATOM 333 N GLU A 23 4.749 3.688 0.837 1.00 0.00 N ATOM 334 CA GLU A 23 5.564 4.665 1.562 1.00 0.00 C ATOM 335 C GLU A 23 6.577 5.312 0.631 1.00 0.00 C ATOM 336 O GLU A 23 7.163 6.338 0.944 1.00 0.00 O ATOM 337 CB GLU A 23 6.270 4.015 2.745 1.00 0.00 C ATOM 338 CG GLU A 23 5.326 3.335 3.719 1.00 0.00 C ATOM 339 CD GLU A 23 6.035 2.766 4.915 1.00 0.00 C ATOM 340 OE1 GLU A 23 6.594 1.659 4.831 1.00 0.00 O ATOM 341 OE2 GLU A 23 6.030 3.406 5.977 1.00 0.00 O ATOM 0 H GLU A 23 4.976 2.716 1.047 1.00 0.00 H new ATOM 0 HA GLU A 23 4.900 5.440 1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.984 3.281 2.372 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.842 4.775 3.277 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.577 4.053 4.054 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.793 2.536 3.204 1.00 0.00 H new ATOM 348 N GLU A 24 6.758 4.706 -0.523 1.00 0.00 N ATOM 349 CA GLU A 24 7.623 5.243 -1.548 1.00 0.00 C ATOM 350 C GLU A 24 6.900 6.411 -2.233 1.00 0.00 C ATOM 351 O GLU A 24 7.507 7.257 -2.876 1.00 0.00 O ATOM 352 CB GLU A 24 7.993 4.127 -2.550 1.00 0.00 C ATOM 353 CG GLU A 24 8.886 4.544 -3.711 1.00 0.00 C ATOM 354 CD GLU A 24 10.165 5.196 -3.265 1.00 0.00 C ATOM 355 OE1 GLU A 24 11.085 4.494 -2.817 1.00 0.00 O ATOM 356 OE2 GLU A 24 10.278 6.427 -3.372 1.00 0.00 O ATOM 0 H GLU A 24 6.308 3.826 -0.776 1.00 0.00 H new ATOM 0 HA GLU A 24 8.552 5.616 -1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.491 3.326 -2.004 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.071 3.711 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.123 3.667 -4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.338 5.233 -4.354 1.00 0.00 H new ATOM 363 N ARG A 25 5.595 6.431 -2.113 1.00 0.00 N ATOM 364 CA ARG A 25 4.803 7.519 -2.640 1.00 0.00 C ATOM 365 C ARG A 25 4.397 8.441 -1.501 1.00 0.00 C ATOM 366 O ARG A 25 4.514 9.655 -1.595 1.00 0.00 O ATOM 367 CB ARG A 25 3.556 6.990 -3.374 1.00 0.00 C ATOM 368 CG ARG A 25 3.821 6.043 -4.562 1.00 0.00 C ATOM 369 CD ARG A 25 4.641 6.686 -5.695 1.00 0.00 C ATOM 370 NE ARG A 25 6.053 6.924 -5.324 1.00 0.00 N ATOM 371 CZ ARG A 25 7.064 7.116 -6.175 1.00 0.00 C ATOM 372 NH1 ARG A 25 6.841 7.179 -7.476 1.00 0.00 N ATOM 373 NH2 ARG A 25 8.300 7.253 -5.709 1.00 0.00 N ATOM 0 H ARG A 25 5.054 5.700 -1.651 1.00 0.00 H new ATOM 0 HA ARG A 25 5.402 8.074 -3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.928 6.468 -2.652 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.983 7.843 -3.736 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.348 5.160 -4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.867 5.703 -4.964 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.606 6.041 -6.573 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.181 7.633 -5.977 1.00 0.00 H new ATOM 0 HE ARG A 25 6.274 6.943 -4.328 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.892 7.081 -7.836 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.618 7.326 -8.120 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.474 7.211 -4.705 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.075 7.400 -6.355 1.00 0.00 H new ATOM 387 N CYS A 26 3.945 7.846 -0.432 1.00 0.00 N ATOM 388 CA CYS A 26 3.503 8.559 0.734 1.00 0.00 C ATOM 389 C CYS A 26 4.641 8.646 1.747 1.00 0.00 C ATOM 390 O CYS A 26 4.749 7.824 2.667 1.00 0.00 O ATOM 391 CB CYS A 26 2.305 7.829 1.336 1.00 0.00 C ATOM 392 SG CYS A 26 0.963 7.498 0.134 1.00 0.00 S ATOM 0 H CYS A 26 3.872 6.832 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 26 3.206 9.572 0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.643 6.883 1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.906 8.422 2.159 1.00 0.00 H new HETATM 397 N NH2 A 27 5.492 9.621 1.574 1.00 0.00 N TER 400 NH2 A 27