USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 17 SER OG : rot -117:sc= 0.856 USER MOD Set 1.2: A 19 SER OG : rot 73:sc= 0.868 USER MOD Single : A 1 CYS N :NH3+ -148:sc= 0.0536 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= -0.0245 (180deg=-0.246) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -148:sc= -2.65 (180deg=-5.1!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 12 MET CE :methyl 180:sc= -0.375 (180deg=-0.375) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -134:sc= -0.0114 (180deg=-0.702) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.346 7.029 1.222 1.00 0.00 N ATOM 2 CA CYS A 1 -7.085 6.293 0.925 1.00 0.00 C ATOM 3 C CYS A 1 -5.998 6.682 1.930 1.00 0.00 C ATOM 4 O CYS A 1 -5.989 7.772 2.471 1.00 0.00 O ATOM 5 CB CYS A 1 -6.592 6.630 -0.484 1.00 0.00 C ATOM 6 SG CYS A 1 -6.196 8.364 -0.819 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.162 6.439 0.962 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.388 7.250 2.237 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.369 7.913 0.674 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.290 5.225 0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.702 6.034 -0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.354 6.312 -1.195 1.00 0.00 H new ATOM 13 N LYS A 2 -5.113 5.745 2.134 1.00 0.00 N ATOM 14 CA LYS A 2 -3.967 5.909 3.075 1.00 0.00 C ATOM 15 C LYS A 2 -2.724 6.410 2.324 1.00 0.00 C ATOM 16 O LYS A 2 -2.326 5.838 1.329 1.00 0.00 O ATOM 17 CB LYS A 2 -3.708 4.535 3.746 1.00 0.00 C ATOM 18 CG LYS A 2 -4.824 4.130 4.758 1.00 0.00 C ATOM 19 CD LYS A 2 -6.249 4.110 4.151 1.00 0.00 C ATOM 20 CE LYS A 2 -7.265 3.593 5.188 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.298 4.493 6.376 1.00 0.00 N ATOM 0 H LYS A 2 -5.139 4.838 1.669 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.198 6.653 3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.630 3.769 2.974 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.749 4.565 4.264 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.597 3.142 5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.808 4.825 5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.528 5.113 3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.266 3.473 3.266 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.256 3.537 4.739 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.997 2.582 5.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.128 4.267 6.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.433 4.359 6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.356 5.482 6.061 1.00 0.00 H new ATOM 35 N GLY A 3 -2.150 7.473 2.831 1.00 0.00 N ATOM 36 CA GLY A 3 -0.927 8.076 2.205 1.00 0.00 C ATOM 37 C GLY A 3 0.274 7.116 2.223 1.00 0.00 C ATOM 38 O GLY A 3 0.155 5.996 2.675 1.00 0.00 O ATOM 0 H GLY A 3 -2.481 7.958 3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.150 8.356 1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.665 8.992 2.735 1.00 0.00 H new ATOM 42 N LYS A 4 1.397 7.582 1.733 1.00 0.00 N ATOM 43 CA LYS A 4 2.633 6.732 1.695 1.00 0.00 C ATOM 44 C LYS A 4 3.083 6.286 3.102 1.00 0.00 C ATOM 45 O LYS A 4 3.059 7.056 4.044 1.00 0.00 O ATOM 46 CB LYS A 4 3.755 7.541 1.002 1.00 0.00 C ATOM 47 CG LYS A 4 5.036 6.668 0.880 1.00 0.00 C ATOM 48 CD LYS A 4 6.161 7.409 0.116 1.00 0.00 C ATOM 49 CE LYS A 4 6.605 8.685 0.855 1.00 0.00 C ATOM 50 NZ LYS A 4 7.711 9.336 0.099 1.00 0.00 N ATOM 0 H LYS A 4 1.513 8.522 1.354 1.00 0.00 H new ATOM 0 HA LYS A 4 2.413 5.821 1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.427 7.862 0.013 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.972 8.443 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.389 6.397 1.875 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.796 5.739 0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.016 6.744 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.812 7.670 -0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.764 9.372 0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.936 8.438 1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.012 10.198 0.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.515 8.680 0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.380 9.585 -0.855 1.00 0.00 H new ATOM 64 N GLY A 5 3.480 5.039 3.178 1.00 0.00 N ATOM 65 CA GLY A 5 3.955 4.422 4.456 1.00 0.00 C ATOM 66 C GLY A 5 2.835 4.228 5.485 1.00 0.00 C ATOM 67 O GLY A 5 3.094 3.787 6.589 1.00 0.00 O ATOM 0 H GLY A 5 3.494 4.403 2.380 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.411 3.456 4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.733 5.051 4.889 1.00 0.00 H new ATOM 71 N ALA A 6 1.627 4.556 5.101 1.00 0.00 N ATOM 72 CA ALA A 6 0.461 4.407 6.026 1.00 0.00 C ATOM 73 C ALA A 6 -0.092 2.967 5.949 1.00 0.00 C ATOM 74 O ALA A 6 0.039 2.335 4.917 1.00 0.00 O ATOM 75 CB ALA A 6 -0.606 5.426 5.613 1.00 0.00 C ATOM 0 H ALA A 6 1.396 4.924 4.178 1.00 0.00 H new ATOM 0 HA ALA A 6 0.763 4.591 7.057 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.469 5.338 6.273 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.195 6.433 5.686 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.915 5.233 4.585 1.00 0.00 H new ATOM 81 N PRO A 7 -0.689 2.486 7.022 1.00 0.00 N ATOM 82 CA PRO A 7 -1.101 1.055 7.152 1.00 0.00 C ATOM 83 C PRO A 7 -2.243 0.673 6.187 1.00 0.00 C ATOM 84 O PRO A 7 -3.413 0.753 6.514 1.00 0.00 O ATOM 85 CB PRO A 7 -1.486 0.882 8.627 1.00 0.00 C ATOM 86 CG PRO A 7 -1.729 2.289 9.186 1.00 0.00 C ATOM 87 CD PRO A 7 -1.034 3.283 8.242 1.00 0.00 C ATOM 0 HA PRO A 7 -0.293 0.380 6.870 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.381 0.267 8.724 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.692 0.378 9.178 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.797 2.499 9.247 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.329 2.375 10.196 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.691 4.117 7.995 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.141 3.706 8.702 1.00 0.00 H new ATOM 95 N CYS A 8 -1.834 0.272 5.012 1.00 0.00 N ATOM 96 CA CYS A 8 -2.774 -0.150 3.928 1.00 0.00 C ATOM 97 C CYS A 8 -3.000 -1.666 3.901 1.00 0.00 C ATOM 98 O CYS A 8 -2.636 -2.384 4.813 1.00 0.00 O ATOM 99 CB CYS A 8 -2.190 0.300 2.612 1.00 0.00 C ATOM 100 SG CYS A 8 -0.498 -0.269 2.330 1.00 0.00 S ATOM 0 H CYS A 8 -0.850 0.218 4.749 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.746 0.307 4.113 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.824 -0.060 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.208 1.389 2.571 1.00 0.00 H new ATOM 105 N ARG A 9 -3.608 -2.079 2.818 1.00 0.00 N ATOM 106 CA ARG A 9 -3.936 -3.503 2.559 1.00 0.00 C ATOM 107 C ARG A 9 -3.691 -3.749 1.069 1.00 0.00 C ATOM 108 O ARG A 9 -4.342 -3.183 0.213 1.00 0.00 O ATOM 109 CB ARG A 9 -5.420 -3.765 2.894 1.00 0.00 C ATOM 110 CG ARG A 9 -5.715 -3.437 4.376 1.00 0.00 C ATOM 111 CD ARG A 9 -7.207 -3.705 4.676 1.00 0.00 C ATOM 112 NE ARG A 9 -8.051 -2.842 3.788 1.00 0.00 N ATOM 113 CZ ARG A 9 -8.232 -1.566 4.026 1.00 0.00 C ATOM 114 NH1 ARG A 9 -7.676 -0.992 5.060 1.00 0.00 N ATOM 115 NH2 ARG A 9 -8.980 -0.890 3.201 1.00 0.00 N ATOM 0 H ARG A 9 -3.902 -1.450 2.071 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.325 -4.165 3.172 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.056 -3.158 2.249 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.664 -4.808 2.692 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.087 -4.046 5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.473 -2.395 4.584 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.441 -4.757 4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.424 -3.492 5.723 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.499 -3.261 2.973 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.093 -1.538 5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.825 0.002 5.233 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.404 -1.356 2.399 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.141 0.105 3.357 1.00 0.00 H new ATOM 129 N LYS A 10 -2.731 -4.603 0.844 1.00 0.00 N ATOM 130 CA LYS A 10 -2.277 -5.040 -0.526 1.00 0.00 C ATOM 131 C LYS A 10 -3.530 -5.552 -1.228 1.00 0.00 C ATOM 132 O LYS A 10 -3.798 -5.276 -2.383 1.00 0.00 O ATOM 133 CB LYS A 10 -1.323 -6.178 -0.377 1.00 0.00 C ATOM 134 CG LYS A 10 -0.206 -5.790 0.578 1.00 0.00 C ATOM 135 CD LYS A 10 0.453 -7.056 1.098 1.00 0.00 C ATOM 136 CE LYS A 10 1.223 -7.849 0.026 1.00 0.00 C ATOM 137 NZ LYS A 10 0.326 -8.409 -1.024 1.00 0.00 N ATOM 0 H LYS A 10 -2.206 -5.047 1.598 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.793 -4.231 -1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.847 -7.057 -0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.907 -6.446 -1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.527 -5.165 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.604 -5.204 1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.140 -6.792 1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.312 -7.700 1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.962 -7.198 -0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.770 -8.662 0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.718 -9.307 -1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.618 -8.576 -0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.252 -7.735 -1.813 1.00 0.00 H new ATOM 151 N THR A 11 -4.210 -6.309 -0.401 1.00 0.00 N ATOM 152 CA THR A 11 -5.504 -7.001 -0.689 1.00 0.00 C ATOM 153 C THR A 11 -6.374 -6.251 -1.699 1.00 0.00 C ATOM 154 O THR A 11 -7.076 -6.846 -2.495 1.00 0.00 O ATOM 155 CB THR A 11 -6.253 -7.140 0.646 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.383 -7.902 1.472 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.518 -8.012 0.520 1.00 0.00 C ATOM 0 H THR A 11 -3.883 -6.487 0.549 1.00 0.00 H new ATOM 0 HA THR A 11 -5.290 -7.970 -1.139 1.00 0.00 H new ATOM 0 HB THR A 11 -6.526 -6.149 1.008 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.797 -8.032 2.351 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.011 -8.079 1.490 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.199 -7.563 -0.203 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.239 -9.011 0.184 1.00 0.00 H new ATOM 165 N MET A 12 -6.280 -4.953 -1.613 1.00 0.00 N ATOM 166 CA MET A 12 -7.063 -4.055 -2.516 1.00 0.00 C ATOM 167 C MET A 12 -6.341 -2.729 -2.780 1.00 0.00 C ATOM 168 O MET A 12 -6.916 -1.840 -3.380 1.00 0.00 O ATOM 169 CB MET A 12 -8.438 -3.787 -1.856 1.00 0.00 C ATOM 170 CG MET A 12 -8.237 -3.147 -0.459 1.00 0.00 C ATOM 171 SD MET A 12 -9.723 -2.696 0.472 1.00 0.00 S ATOM 172 CE MET A 12 -9.783 -0.948 0.004 1.00 0.00 C ATOM 0 H MET A 12 -5.684 -4.466 -0.944 1.00 0.00 H new ATOM 0 HA MET A 12 -7.183 -4.547 -3.481 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.031 -3.125 -2.487 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.994 -4.720 -1.762 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.656 -3.841 0.149 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.632 -2.249 -0.584 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.641 -0.473 0.479 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.868 -0.453 0.329 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.876 -0.864 -1.079 1.00 0.00 H new ATOM 182 N TYR A 13 -5.110 -2.640 -2.332 1.00 0.00 N ATOM 183 CA TYR A 13 -4.288 -1.401 -2.511 1.00 0.00 C ATOM 184 C TYR A 13 -5.108 -0.234 -1.947 1.00 0.00 C ATOM 185 O TYR A 13 -5.678 0.580 -2.648 1.00 0.00 O ATOM 186 CB TYR A 13 -3.984 -1.237 -4.016 1.00 0.00 C ATOM 187 CG TYR A 13 -3.190 -2.471 -4.472 1.00 0.00 C ATOM 188 CD1 TYR A 13 -1.881 -2.649 -4.064 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.771 -3.420 -5.290 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.167 -3.758 -4.465 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.056 -4.529 -5.692 1.00 0.00 C ATOM 192 CZ TYR A 13 -1.750 -4.704 -5.282 1.00 0.00 C ATOM 193 OH TYR A 13 -1.034 -5.813 -5.684 1.00 0.00 O ATOM 0 H TYR A 13 -4.631 -3.393 -1.838 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.334 -1.444 -1.986 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.909 -1.146 -4.585 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.411 -0.327 -4.193 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.414 -1.913 -3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.792 -3.293 -5.617 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.146 -3.887 -4.138 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.521 -5.265 -6.331 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.597 -6.377 -6.255 1.00 0.00 H new ATOM 203 N ASP A 14 -5.107 -0.233 -0.642 1.00 0.00 N ATOM 204 CA ASP A 14 -5.829 0.779 0.184 1.00 0.00 C ATOM 205 C ASP A 14 -5.060 2.104 0.284 1.00 0.00 C ATOM 206 O ASP A 14 -5.350 2.936 1.121 1.00 0.00 O ATOM 207 CB ASP A 14 -6.048 0.088 1.551 1.00 0.00 C ATOM 208 CG ASP A 14 -6.711 0.985 2.606 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.728 1.578 2.284 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.151 1.018 3.689 1.00 0.00 O ATOM 0 H ASP A 14 -4.609 -0.929 -0.087 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.779 1.074 -0.261 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.665 -0.799 1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.086 -0.253 1.932 1.00 0.00 H new ATOM 215 N CYS A 15 -4.096 2.254 -0.587 1.00 0.00 N ATOM 216 CA CYS A 15 -3.261 3.494 -0.613 1.00 0.00 C ATOM 217 C CYS A 15 -3.654 4.450 -1.736 1.00 0.00 C ATOM 218 O CYS A 15 -4.176 4.040 -2.755 1.00 0.00 O ATOM 219 CB CYS A 15 -1.817 3.108 -0.798 1.00 0.00 C ATOM 220 SG CYS A 15 -1.154 1.961 0.425 1.00 0.00 S ATOM 0 H CYS A 15 -3.848 1.560 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.422 4.011 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.702 2.663 -1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.213 4.015 -0.784 1.00 0.00 H new ATOM 225 N CYS A 16 -3.376 5.707 -1.493 1.00 0.00 N ATOM 226 CA CYS A 16 -3.682 6.778 -2.482 1.00 0.00 C ATOM 227 C CYS A 16 -2.786 6.526 -3.707 1.00 0.00 C ATOM 228 O CYS A 16 -3.129 6.846 -4.828 1.00 0.00 O ATOM 229 CB CYS A 16 -3.369 8.119 -1.827 1.00 0.00 C ATOM 230 SG CYS A 16 -4.251 8.502 -0.294 1.00 0.00 S ATOM 0 H CYS A 16 -2.941 6.039 -0.632 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.726 6.782 -2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.299 8.156 -1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.583 8.908 -2.548 1.00 0.00 H new ATOM 235 N SER A 17 -1.654 5.944 -3.405 1.00 0.00 N ATOM 236 CA SER A 17 -0.624 5.593 -4.422 1.00 0.00 C ATOM 237 C SER A 17 -1.025 4.260 -5.074 1.00 0.00 C ATOM 238 O SER A 17 -0.687 3.993 -6.210 1.00 0.00 O ATOM 239 CB SER A 17 0.720 5.457 -3.709 1.00 0.00 C ATOM 240 OG SER A 17 1.659 5.199 -4.743 1.00 0.00 O ATOM 0 H SER A 17 -1.394 5.688 -2.452 1.00 0.00 H new ATOM 0 HA SER A 17 -0.547 6.359 -5.193 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.972 6.367 -3.165 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.701 4.646 -2.982 1.00 0.00 H new ATOM 0 HG SER A 17 2.060 4.315 -4.607 1.00 0.00 H new ATOM 246 N GLY A 18 -1.738 3.468 -4.309 1.00 0.00 N ATOM 247 CA GLY A 18 -2.206 2.134 -4.787 1.00 0.00 C ATOM 248 C GLY A 18 -1.054 1.122 -4.866 1.00 0.00 C ATOM 249 O GLY A 18 -1.219 0.040 -5.395 1.00 0.00 O ATOM 0 H GLY A 18 -2.019 3.697 -3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.976 1.756 -4.115 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.665 2.240 -5.770 1.00 0.00 H new ATOM 253 N SER A 19 0.077 1.514 -4.333 1.00 0.00 N ATOM 254 CA SER A 19 1.293 0.645 -4.326 1.00 0.00 C ATOM 255 C SER A 19 1.562 0.163 -2.890 1.00 0.00 C ATOM 256 O SER A 19 2.649 0.313 -2.362 1.00 0.00 O ATOM 257 CB SER A 19 2.469 1.486 -4.883 1.00 0.00 C ATOM 258 OG SER A 19 2.574 2.599 -4.003 1.00 0.00 O ATOM 0 H SER A 19 0.210 2.424 -3.891 1.00 0.00 H new ATOM 0 HA SER A 19 1.162 -0.241 -4.948 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.393 0.909 -4.901 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.274 1.808 -5.906 1.00 0.00 H new ATOM 0 HG SER A 19 2.955 2.306 -3.149 1.00 0.00 H new ATOM 264 N CYS A 20 0.542 -0.410 -2.300 1.00 0.00 N ATOM 265 CA CYS A 20 0.673 -0.920 -0.904 1.00 0.00 C ATOM 266 C CYS A 20 1.649 -2.104 -0.794 1.00 0.00 C ATOM 267 O CYS A 20 1.420 -3.174 -1.326 1.00 0.00 O ATOM 268 CB CYS A 20 -0.715 -1.337 -0.395 1.00 0.00 C ATOM 269 SG CYS A 20 -0.748 -1.981 1.293 1.00 0.00 S ATOM 0 H CYS A 20 -0.375 -0.546 -2.726 1.00 0.00 H new ATOM 0 HA CYS A 20 1.083 -0.117 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.380 -0.475 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.118 -2.096 -1.065 1.00 0.00 H new ATOM 274 N GLY A 21 2.719 -1.833 -0.089 1.00 0.00 N ATOM 275 CA GLY A 21 3.814 -2.819 0.160 1.00 0.00 C ATOM 276 C GLY A 21 3.393 -4.103 0.895 1.00 0.00 C ATOM 277 O GLY A 21 2.305 -4.224 1.421 1.00 0.00 O ATOM 0 H GLY A 21 2.883 -0.924 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.254 -3.097 -0.798 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.596 -2.329 0.740 1.00 0.00 H new ATOM 281 N ARG A 22 4.335 -5.012 0.890 1.00 0.00 N ATOM 282 CA ARG A 22 4.193 -6.362 1.528 1.00 0.00 C ATOM 283 C ARG A 22 4.084 -6.179 3.049 1.00 0.00 C ATOM 284 O ARG A 22 3.407 -6.931 3.724 1.00 0.00 O ATOM 285 CB ARG A 22 5.451 -7.170 1.084 1.00 0.00 C ATOM 286 CG ARG A 22 5.438 -8.700 1.388 1.00 0.00 C ATOM 287 CD ARG A 22 5.435 -9.073 2.884 1.00 0.00 C ATOM 288 NE ARG A 22 5.522 -10.565 2.982 1.00 0.00 N ATOM 289 CZ ARG A 22 4.486 -11.337 2.755 1.00 0.00 C ATOM 290 NH1 ARG A 22 3.327 -10.823 2.435 1.00 0.00 N ATOM 291 NH2 ARG A 22 4.650 -12.627 2.858 1.00 0.00 N ATOM 0 H ARG A 22 5.242 -4.866 0.448 1.00 0.00 H new ATOM 0 HA ARG A 22 3.297 -6.903 1.225 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.581 -7.037 0.010 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.325 -6.733 1.567 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.558 -9.140 0.919 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.310 -9.155 0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.277 -8.606 3.396 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.527 -8.710 3.367 1.00 0.00 H new ATOM 0 HE ARG A 22 6.413 -10.993 3.233 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.221 -9.811 2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.529 -11.434 2.261 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.563 -13.007 3.108 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.865 -13.256 2.688 1.00 0.00 H new ATOM 305 N ARG A 23 4.742 -5.160 3.541 1.00 0.00 N ATOM 306 CA ARG A 23 4.723 -4.869 5.009 1.00 0.00 C ATOM 307 C ARG A 23 3.414 -4.184 5.443 1.00 0.00 C ATOM 308 O ARG A 23 3.315 -3.677 6.545 1.00 0.00 O ATOM 309 CB ARG A 23 5.937 -3.965 5.344 1.00 0.00 C ATOM 310 CG ARG A 23 5.919 -2.679 4.471 1.00 0.00 C ATOM 311 CD ARG A 23 7.067 -1.745 4.888 1.00 0.00 C ATOM 312 NE ARG A 23 6.829 -1.328 6.304 1.00 0.00 N ATOM 313 CZ ARG A 23 7.551 -0.407 6.890 1.00 0.00 C ATOM 314 NH1 ARG A 23 8.527 0.183 6.250 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.261 -0.100 8.125 1.00 0.00 N ATOM 0 H ARG A 23 5.297 -4.511 2.984 1.00 0.00 H new ATOM 0 HA ARG A 23 4.784 -5.811 5.555 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.916 -3.695 6.400 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.864 -4.513 5.174 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.018 -2.943 3.418 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.963 -2.167 4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.026 -2.255 4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.106 -0.873 4.235 1.00 0.00 H new ATOM 0 HE ARG A 23 6.079 -1.776 6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.732 -0.073 5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.083 0.899 6.717 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.493 -0.573 8.601 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.802 0.613 8.614 1.00 0.00 H new ATOM 329 N GLY A 24 2.448 -4.193 4.558 1.00 0.00 N ATOM 330 CA GLY A 24 1.126 -3.567 4.856 1.00 0.00 C ATOM 331 C GLY A 24 1.197 -2.041 4.918 1.00 0.00 C ATOM 332 O GLY A 24 0.262 -1.421 5.381 1.00 0.00 O ATOM 0 H GLY A 24 2.522 -4.613 3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.408 -3.863 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.754 -3.948 5.807 1.00 0.00 H new ATOM 336 N LYS A 25 2.293 -1.485 4.458 1.00 0.00 N ATOM 337 CA LYS A 25 2.453 0.008 4.472 1.00 0.00 C ATOM 338 C LYS A 25 2.382 0.463 3.021 1.00 0.00 C ATOM 339 O LYS A 25 2.587 -0.328 2.124 1.00 0.00 O ATOM 340 CB LYS A 25 3.817 0.423 5.042 1.00 0.00 C ATOM 341 CG LYS A 25 4.039 -0.144 6.457 1.00 0.00 C ATOM 342 CD LYS A 25 2.986 0.376 7.456 1.00 0.00 C ATOM 343 CE LYS A 25 3.241 -0.278 8.826 1.00 0.00 C ATOM 344 NZ LYS A 25 3.126 -1.761 8.715 1.00 0.00 N ATOM 0 H LYS A 25 3.085 -1.999 4.073 1.00 0.00 H new ATOM 0 HA LYS A 25 1.679 0.456 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.610 0.073 4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.884 1.511 5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.000 -1.233 6.422 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.035 0.128 6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.046 1.461 7.538 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.982 0.138 7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.233 -0.008 9.187 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.523 0.097 9.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.550 -2.124 9.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.673 -2.007 7.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.074 -2.187 8.755 1.00 0.00 H new ATOM 358 N CYS A 26 2.098 1.722 2.827 1.00 0.00 N ATOM 359 CA CYS A 26 2.002 2.262 1.437 1.00 0.00 C ATOM 360 C CYS A 26 3.331 2.618 0.765 1.00 0.00 C ATOM 361 O CYS A 26 4.338 2.860 1.400 1.00 0.00 O ATOM 362 CB CYS A 26 1.106 3.482 1.482 1.00 0.00 C ATOM 363 SG CYS A 26 -0.600 3.149 1.960 1.00 0.00 S ATOM 0 H CYS A 26 1.928 2.401 3.569 1.00 0.00 H new ATOM 0 HA CYS A 26 1.598 1.460 0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.531 4.202 2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.108 3.953 0.499 1.00 0.00 H new HETATM 368 N NH2 A 27 3.350 2.655 -0.541 1.00 0.00 N TER 371 NH2 A 27