USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 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 -109:sc= 1.03 USER MOD Set 1.2: A 19 SER OG : rot 58:sc= 1.08 USER MOD Set 2.1: A 1 CYS N :NH3+ -151:sc= 0.0521 (180deg=0) USER MOD Set 2.2: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -166:sc= -0.0333 (180deg=-0.315) USER MOD Single : A 10 LYS NZ :NH3+ -170:sc= -0.0136 (180deg=-0.206) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0136 USER MOD Single : A 12 MET CE :methyl 143:sc= -1.03 (180deg=-3.32!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= -0.0471 (180deg=-0.419) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.267 6.806 1.358 1.00 0.00 N ATOM 2 CA CYS A 1 -7.043 6.082 0.911 1.00 0.00 C ATOM 3 C CYS A 1 -5.872 6.442 1.834 1.00 0.00 C ATOM 4 O CYS A 1 -5.731 7.572 2.262 1.00 0.00 O ATOM 5 CB CYS A 1 -6.684 6.480 -0.524 1.00 0.00 C ATOM 6 SG CYS A 1 -6.322 8.228 -0.832 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.110 6.250 1.108 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.234 6.941 2.389 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.313 7.733 0.889 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.236 5.010 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.816 5.896 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.509 6.187 -1.173 1.00 0.00 H new ATOM 13 N LYS A 2 -5.070 5.447 2.105 1.00 0.00 N ATOM 14 CA LYS A 2 -3.872 5.597 2.988 1.00 0.00 C ATOM 15 C LYS A 2 -2.694 6.223 2.247 1.00 0.00 C ATOM 16 O LYS A 2 -2.301 5.784 1.184 1.00 0.00 O ATOM 17 CB LYS A 2 -3.486 4.206 3.522 1.00 0.00 C ATOM 18 CG LYS A 2 -4.411 3.644 4.646 1.00 0.00 C ATOM 19 CD LYS A 2 -5.926 3.670 4.338 1.00 0.00 C ATOM 20 CE LYS A 2 -6.584 5.042 4.621 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.003 5.019 4.166 1.00 0.00 N ATOM 0 H LYS A 2 -5.200 4.504 1.739 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.122 6.267 3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.485 3.503 2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.466 4.251 3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.118 2.615 4.853 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.234 4.215 5.557 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.082 3.409 3.291 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.424 2.906 4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.537 5.266 5.687 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.039 5.832 4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.444 5.941 4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.037 4.824 3.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.520 4.276 4.678 1.00 0.00 H new ATOM 35 N GLY A 3 -2.170 7.248 2.863 1.00 0.00 N ATOM 36 CA GLY A 3 -1.002 7.984 2.277 1.00 0.00 C ATOM 37 C GLY A 3 0.246 7.091 2.267 1.00 0.00 C ATOM 38 O GLY A 3 0.217 6.001 2.801 1.00 0.00 O ATOM 0 H GLY A 3 -2.501 7.614 3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.237 8.302 1.261 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.806 8.887 2.856 1.00 0.00 H new ATOM 42 N LYS A 4 1.306 7.567 1.665 1.00 0.00 N ATOM 43 CA LYS A 4 2.578 6.783 1.590 1.00 0.00 C ATOM 44 C LYS A 4 3.097 6.334 2.970 1.00 0.00 C ATOM 45 O LYS A 4 3.150 7.111 3.904 1.00 0.00 O ATOM 46 CB LYS A 4 3.622 7.656 0.882 1.00 0.00 C ATOM 47 CG LYS A 4 3.155 7.945 -0.570 1.00 0.00 C ATOM 48 CD LYS A 4 4.195 8.804 -1.336 1.00 0.00 C ATOM 49 CE LYS A 4 4.386 10.187 -0.678 1.00 0.00 C ATOM 50 NZ LYS A 4 3.090 10.923 -0.645 1.00 0.00 N ATOM 0 H LYS A 4 1.345 8.481 1.214 1.00 0.00 H new ATOM 0 HA LYS A 4 2.387 5.864 1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.758 8.591 1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.588 7.150 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.998 7.004 -1.098 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.196 8.463 -0.550 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.150 8.279 -1.365 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.871 8.934 -2.369 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.770 10.066 0.335 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.126 10.763 -1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.265 11.924 -0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.624 10.848 -1.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.475 10.511 0.085 1.00 0.00 H new ATOM 64 N GLY A 5 3.458 5.076 3.034 1.00 0.00 N ATOM 65 CA GLY A 5 3.988 4.456 4.288 1.00 0.00 C ATOM 66 C GLY A 5 2.915 4.266 5.371 1.00 0.00 C ATOM 67 O GLY A 5 3.235 3.851 6.468 1.00 0.00 O ATOM 0 H GLY A 5 3.405 4.434 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.429 3.488 4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.788 5.081 4.684 1.00 0.00 H new ATOM 71 N ALA A 6 1.682 4.568 5.044 1.00 0.00 N ATOM 72 CA ALA A 6 0.566 4.417 6.034 1.00 0.00 C ATOM 73 C ALA A 6 -0.002 2.980 5.994 1.00 0.00 C ATOM 74 O ALA A 6 0.066 2.340 4.962 1.00 0.00 O ATOM 75 CB ALA A 6 -0.529 5.435 5.687 1.00 0.00 C ATOM 0 H ALA A 6 1.398 4.915 4.128 1.00 0.00 H new ATOM 0 HA ALA A 6 0.938 4.600 7.042 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.351 5.341 6.397 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.118 6.443 5.739 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.897 5.245 4.679 1.00 0.00 H new ATOM 81 N PRO A 7 -0.543 2.509 7.103 1.00 0.00 N ATOM 82 CA PRO A 7 -0.959 1.082 7.262 1.00 0.00 C ATOM 83 C PRO A 7 -2.111 0.680 6.317 1.00 0.00 C ATOM 84 O PRO A 7 -3.275 0.783 6.655 1.00 0.00 O ATOM 85 CB PRO A 7 -1.335 0.931 8.744 1.00 0.00 C ATOM 86 CG PRO A 7 -1.484 2.347 9.314 1.00 0.00 C ATOM 87 CD PRO A 7 -0.811 3.316 8.334 1.00 0.00 C ATOM 0 HA PRO A 7 -0.150 0.406 6.983 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.265 0.372 8.851 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.566 0.377 9.283 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.537 2.600 9.440 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.020 2.414 10.298 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.458 4.166 8.114 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.113 3.718 8.750 1.00 0.00 H new ATOM 95 N CYS A 8 -1.724 0.233 5.149 1.00 0.00 N ATOM 96 CA CYS A 8 -2.695 -0.211 4.100 1.00 0.00 C ATOM 97 C CYS A 8 -2.837 -1.723 3.937 1.00 0.00 C ATOM 98 O CYS A 8 -2.079 -2.522 4.453 1.00 0.00 O ATOM 99 CB CYS A 8 -2.269 0.350 2.767 1.00 0.00 C ATOM 100 SG CYS A 8 -0.514 0.069 2.432 1.00 0.00 S ATOM 0 H CYS A 8 -0.746 0.155 4.870 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.664 0.160 4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.865 -0.106 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.474 1.420 2.744 1.00 0.00 H new ATOM 105 N ARG A 9 -3.863 -2.002 3.181 1.00 0.00 N ATOM 106 CA ARG A 9 -4.290 -3.370 2.803 1.00 0.00 C ATOM 107 C ARG A 9 -4.109 -3.445 1.277 1.00 0.00 C ATOM 108 O ARG A 9 -4.988 -3.136 0.492 1.00 0.00 O ATOM 109 CB ARG A 9 -5.747 -3.504 3.248 1.00 0.00 C ATOM 110 CG ARG A 9 -6.315 -4.888 2.909 1.00 0.00 C ATOM 111 CD ARG A 9 -7.793 -4.978 3.350 1.00 0.00 C ATOM 112 NE ARG A 9 -7.886 -4.737 4.828 1.00 0.00 N ATOM 113 CZ ARG A 9 -8.104 -3.545 5.334 1.00 0.00 C ATOM 114 NH1 ARG A 9 -8.257 -2.500 4.563 1.00 0.00 N ATOM 115 NH2 ARG A 9 -8.162 -3.437 6.631 1.00 0.00 N ATOM 0 H ARG A 9 -4.461 -1.277 2.785 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.726 -4.181 3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.817 -3.334 4.322 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.348 -2.735 2.764 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.236 -5.070 1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.731 -5.661 3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.390 -4.242 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.199 -5.959 3.104 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.776 -5.528 5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.208 -2.603 3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.426 -1.582 4.975 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.040 -4.263 7.217 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.330 -2.527 7.060 1.00 0.00 H new ATOM 129 N LYS A 10 -2.919 -3.863 0.940 1.00 0.00 N ATOM 130 CA LYS A 10 -2.463 -4.036 -0.478 1.00 0.00 C ATOM 131 C LYS A 10 -3.389 -4.959 -1.274 1.00 0.00 C ATOM 132 O LYS A 10 -3.485 -4.866 -2.483 1.00 0.00 O ATOM 133 CB LYS A 10 -1.051 -4.608 -0.418 1.00 0.00 C ATOM 134 CG LYS A 10 -1.129 -5.998 0.278 1.00 0.00 C ATOM 135 CD LYS A 10 0.248 -6.589 0.527 1.00 0.00 C ATOM 136 CE LYS A 10 1.052 -6.696 -0.772 1.00 0.00 C ATOM 137 NZ LYS A 10 0.332 -7.540 -1.769 1.00 0.00 N ATOM 0 H LYS A 10 -2.204 -4.105 1.626 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.482 -3.077 -0.995 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.636 -4.706 -1.421 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.392 -3.940 0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.658 -5.899 1.226 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.710 -6.681 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.789 -5.968 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.146 -7.577 0.976 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.221 -5.701 -1.184 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.032 -7.125 -0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.961 -7.741 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.044 -8.434 -1.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.511 -7.034 -2.107 1.00 0.00 H new ATOM 151 N THR A 11 -4.027 -5.818 -0.525 1.00 0.00 N ATOM 152 CA THR A 11 -4.990 -6.824 -1.060 1.00 0.00 C ATOM 153 C THR A 11 -5.926 -6.140 -2.065 1.00 0.00 C ATOM 154 O THR A 11 -6.178 -6.628 -3.149 1.00 0.00 O ATOM 155 CB THR A 11 -5.767 -7.370 0.137 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.774 -7.905 1.003 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.634 -8.588 -0.227 1.00 0.00 C ATOM 0 H THR A 11 -3.912 -5.864 0.487 1.00 0.00 H new ATOM 0 HA THR A 11 -4.485 -7.638 -1.580 1.00 0.00 H new ATOM 0 HB THR A 11 -6.397 -6.577 0.539 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.203 -8.276 1.802 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.164 -8.935 0.660 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.356 -8.305 -0.993 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.997 -9.388 -0.606 1.00 0.00 H new ATOM 165 N MET A 12 -6.384 -5.003 -1.612 1.00 0.00 N ATOM 166 CA MET A 12 -7.319 -4.121 -2.381 1.00 0.00 C ATOM 167 C MET A 12 -6.637 -2.815 -2.804 1.00 0.00 C ATOM 168 O MET A 12 -7.271 -1.985 -3.428 1.00 0.00 O ATOM 169 CB MET A 12 -8.532 -3.799 -1.491 1.00 0.00 C ATOM 170 CG MET A 12 -9.391 -5.042 -1.215 1.00 0.00 C ATOM 171 SD MET A 12 -10.311 -5.760 -2.603 1.00 0.00 S ATOM 172 CE MET A 12 -9.154 -7.026 -3.179 1.00 0.00 C ATOM 0 H MET A 12 -6.136 -4.631 -0.695 1.00 0.00 H new ATOM 0 HA MET A 12 -7.630 -4.644 -3.285 1.00 0.00 H new ATOM 0 HB2 MET A 12 -8.187 -3.380 -0.546 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.143 -3.036 -1.974 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.739 -5.816 -0.809 1.00 0.00 H new ATOM 0 HG3 MET A 12 -10.108 -4.787 -0.434 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.709 -7.908 -3.500 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.576 -6.637 -4.017 1.00 0.00 H new ATOM 0 HE3 MET A 12 -8.479 -7.298 -2.368 1.00 0.00 H new ATOM 182 N TYR A 13 -5.377 -2.672 -2.459 1.00 0.00 N ATOM 183 CA TYR A 13 -4.588 -1.444 -2.801 1.00 0.00 C ATOM 184 C TYR A 13 -5.374 -0.275 -2.203 1.00 0.00 C ATOM 185 O TYR A 13 -5.955 0.563 -2.865 1.00 0.00 O ATOM 186 CB TYR A 13 -4.465 -1.368 -4.338 1.00 0.00 C ATOM 187 CG TYR A 13 -3.745 -2.650 -4.782 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.379 -2.774 -4.622 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.453 -3.699 -5.336 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.731 -3.927 -5.009 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.804 -4.853 -5.723 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.439 -4.973 -5.562 1.00 0.00 C ATOM 193 OH TYR A 13 -1.790 -6.127 -5.948 1.00 0.00 O ATOM 0 H TYR A 13 -4.850 -3.375 -1.941 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.573 -1.438 -2.403 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.448 -1.295 -4.803 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.903 -0.484 -4.639 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.814 -1.961 -4.190 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.522 -3.615 -5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.662 -4.012 -4.878 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.367 -5.667 -6.154 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.441 -6.761 -6.316 1.00 0.00 H new ATOM 203 N ASP A 14 -5.319 -0.321 -0.901 1.00 0.00 N ATOM 204 CA ASP A 14 -5.982 0.655 0.005 1.00 0.00 C ATOM 205 C ASP A 14 -5.218 1.980 0.143 1.00 0.00 C ATOM 206 O ASP A 14 -5.550 2.794 0.981 1.00 0.00 O ATOM 207 CB ASP A 14 -6.133 -0.125 1.329 1.00 0.00 C ATOM 208 CG ASP A 14 -6.647 0.717 2.509 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.670 1.363 2.337 1.00 0.00 O ATOM 210 OD2 ASP A 14 -5.976 0.661 3.526 1.00 0.00 O ATOM 0 H ASP A 14 -4.806 -1.046 -0.400 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.944 0.994 -0.380 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.816 -0.959 1.169 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.167 -0.552 1.597 1.00 0.00 H new ATOM 215 N CYS A 15 -4.223 2.158 -0.685 1.00 0.00 N ATOM 216 CA CYS A 15 -3.405 3.415 -0.647 1.00 0.00 C ATOM 217 C CYS A 15 -3.746 4.385 -1.772 1.00 0.00 C ATOM 218 O CYS A 15 -4.224 3.995 -2.820 1.00 0.00 O ATOM 219 CB CYS A 15 -1.941 3.065 -0.762 1.00 0.00 C ATOM 220 SG CYS A 15 -1.291 1.979 0.521 1.00 0.00 S ATOM 0 H CYS A 15 -3.936 1.483 -1.394 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.632 3.904 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.775 2.592 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.364 3.990 -0.755 1.00 0.00 H new ATOM 225 N CYS A 16 -3.474 5.636 -1.494 1.00 0.00 N ATOM 226 CA CYS A 16 -3.729 6.730 -2.469 1.00 0.00 C ATOM 227 C CYS A 16 -2.760 6.498 -3.642 1.00 0.00 C ATOM 228 O CYS A 16 -3.038 6.830 -4.778 1.00 0.00 O ATOM 229 CB CYS A 16 -3.450 8.057 -1.770 1.00 0.00 C ATOM 230 SG CYS A 16 -4.392 8.409 -0.266 1.00 0.00 S ATOM 0 H CYS A 16 -3.076 5.947 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.755 6.747 -2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.389 8.092 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.637 8.861 -2.482 1.00 0.00 H new ATOM 235 N SER A 17 -1.639 5.920 -3.283 1.00 0.00 N ATOM 236 CA SER A 17 -0.551 5.591 -4.246 1.00 0.00 C ATOM 237 C SER A 17 -0.921 4.287 -4.977 1.00 0.00 C ATOM 238 O SER A 17 -0.498 4.058 -6.093 1.00 0.00 O ATOM 239 CB SER A 17 0.748 5.420 -3.451 1.00 0.00 C ATOM 240 OG SER A 17 1.746 5.179 -4.434 1.00 0.00 O ATOM 0 H SER A 17 -1.430 5.654 -2.321 1.00 0.00 H new ATOM 0 HA SER A 17 -0.419 6.381 -4.986 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.975 6.312 -2.867 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.676 4.589 -2.749 1.00 0.00 H new ATOM 0 HG SER A 17 2.040 4.246 -4.380 1.00 0.00 H new ATOM 246 N GLY A 18 -1.705 3.477 -4.306 1.00 0.00 N ATOM 247 CA GLY A 18 -2.155 2.171 -4.879 1.00 0.00 C ATOM 248 C GLY A 18 -1.018 1.143 -4.984 1.00 0.00 C ATOM 249 O GLY A 18 -1.200 0.093 -5.569 1.00 0.00 O ATOM 0 H GLY A 18 -2.057 3.671 -3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.952 1.762 -4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.578 2.340 -5.869 1.00 0.00 H new ATOM 253 N SER A 19 0.113 1.480 -4.414 1.00 0.00 N ATOM 254 CA SER A 19 1.307 0.577 -4.437 1.00 0.00 C ATOM 255 C SER A 19 1.669 0.198 -2.992 1.00 0.00 C ATOM 256 O SER A 19 2.757 0.459 -2.511 1.00 0.00 O ATOM 257 CB SER A 19 2.462 1.336 -5.140 1.00 0.00 C ATOM 258 OG SER A 19 2.660 2.512 -4.365 1.00 0.00 O ATOM 0 H SER A 19 0.262 2.362 -3.923 1.00 0.00 H new ATOM 0 HA SER A 19 1.108 -0.345 -4.984 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.368 0.730 -5.175 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.203 1.582 -6.170 1.00 0.00 H new ATOM 0 HG SER A 19 2.865 2.263 -3.439 1.00 0.00 H new ATOM 264 N CYS A 20 0.718 -0.420 -2.338 1.00 0.00 N ATOM 265 CA CYS A 20 0.928 -0.847 -0.924 1.00 0.00 C ATOM 266 C CYS A 20 1.824 -2.089 -0.827 1.00 0.00 C ATOM 267 O CYS A 20 1.550 -3.118 -1.412 1.00 0.00 O ATOM 268 CB CYS A 20 -0.436 -1.130 -0.297 1.00 0.00 C ATOM 269 SG CYS A 20 -0.436 -1.677 1.426 1.00 0.00 S ATOM 0 H CYS A 20 -0.198 -0.647 -2.725 1.00 0.00 H new ATOM 0 HA CYS A 20 1.437 -0.046 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.038 -0.224 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.935 -1.891 -0.896 1.00 0.00 H new ATOM 274 N GLY A 21 2.879 -1.921 -0.071 1.00 0.00 N ATOM 275 CA GLY A 21 3.885 -2.998 0.160 1.00 0.00 C ATOM 276 C GLY A 21 3.359 -4.184 0.980 1.00 0.00 C ATOM 277 O GLY A 21 2.293 -4.146 1.563 1.00 0.00 O ATOM 0 H GLY A 21 3.090 -1.048 0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.236 -3.365 -0.804 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.747 -2.571 0.672 1.00 0.00 H new ATOM 281 N ARG A 22 4.183 -5.199 0.980 1.00 0.00 N ATOM 282 CA ARG A 22 3.908 -6.485 1.700 1.00 0.00 C ATOM 283 C ARG A 22 4.033 -6.272 3.213 1.00 0.00 C ATOM 284 O ARG A 22 3.542 -7.058 4.001 1.00 0.00 O ATOM 285 CB ARG A 22 4.925 -7.533 1.194 1.00 0.00 C ATOM 286 CG ARG A 22 4.669 -8.914 1.839 1.00 0.00 C ATOM 287 CD ARG A 22 5.687 -9.927 1.283 1.00 0.00 C ATOM 288 NE ARG A 22 5.418 -11.265 1.902 1.00 0.00 N ATOM 289 CZ ARG A 22 4.440 -12.035 1.488 1.00 0.00 C ATOM 290 NH1 ARG A 22 3.658 -11.654 0.512 1.00 0.00 N ATOM 291 NH2 ARG A 22 4.275 -13.186 2.079 1.00 0.00 N ATOM 0 H ARG A 22 5.077 -5.190 0.488 1.00 0.00 H new ATOM 0 HA ARG A 22 2.895 -6.835 1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.856 -7.617 0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.938 -7.203 1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.761 -8.845 2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.653 -9.246 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.605 -9.989 0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.703 -9.604 1.508 1.00 0.00 H new ATOM 0 HE ARG A 22 6.012 -11.586 2.667 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.805 -10.750 0.064 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.901 -12.261 0.199 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.897 -13.463 2.839 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.524 -13.809 1.782 1.00 0.00 H new ATOM 305 N ARG A 23 4.687 -5.196 3.562 1.00 0.00 N ATOM 306 CA ARG A 23 4.893 -4.842 4.998 1.00 0.00 C ATOM 307 C ARG A 23 3.604 -4.208 5.556 1.00 0.00 C ATOM 308 O ARG A 23 3.566 -3.775 6.691 1.00 0.00 O ATOM 309 CB ARG A 23 6.086 -3.858 5.086 1.00 0.00 C ATOM 310 CG ARG A 23 5.811 -2.598 4.228 1.00 0.00 C ATOM 311 CD ARG A 23 6.995 -1.626 4.331 1.00 0.00 C ATOM 312 NE ARG A 23 6.680 -0.439 3.477 1.00 0.00 N ATOM 313 CZ ARG A 23 7.330 0.692 3.594 1.00 0.00 C ATOM 314 NH1 ARG A 23 8.295 0.821 4.466 1.00 0.00 N ATOM 315 NH2 ARG A 23 6.981 1.678 2.814 1.00 0.00 N ATOM 0 H ARG A 23 5.095 -4.535 2.900 1.00 0.00 H new ATOM 0 HA ARG A 23 5.116 -5.728 5.592 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.252 -3.570 6.124 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.996 -4.349 4.742 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.653 -2.883 3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.898 -2.109 4.567 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.152 -1.322 5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.915 -2.106 3.996 1.00 0.00 H new ATOM 0 HE ARG A 23 5.937 -0.513 2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.549 0.036 5.065 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.794 1.707 4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.224 1.553 2.141 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.465 2.574 2.877 1.00 0.00 H new ATOM 329 N GLY A 24 2.588 -4.177 4.725 1.00 0.00 N ATOM 330 CA GLY A 24 1.275 -3.595 5.124 1.00 0.00 C ATOM 331 C GLY A 24 1.324 -2.069 5.158 1.00 0.00 C ATOM 332 O GLY A 24 0.469 -1.456 5.766 1.00 0.00 O ATOM 0 H GLY A 24 2.619 -4.538 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.505 -3.919 4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.992 -3.973 6.107 1.00 0.00 H new ATOM 336 N LYS A 25 2.315 -1.504 4.509 1.00 0.00 N ATOM 337 CA LYS A 25 2.451 -0.008 4.483 1.00 0.00 C ATOM 338 C LYS A 25 2.349 0.436 3.031 1.00 0.00 C ATOM 339 O LYS A 25 2.534 -0.359 2.133 1.00 0.00 O ATOM 340 CB LYS A 25 3.816 0.429 5.034 1.00 0.00 C ATOM 341 CG LYS A 25 4.050 -0.084 6.473 1.00 0.00 C ATOM 342 CD LYS A 25 3.019 0.533 7.446 1.00 0.00 C ATOM 343 CE LYS A 25 3.239 -0.025 8.863 1.00 0.00 C ATOM 344 NZ LYS A 25 4.606 0.320 9.349 1.00 0.00 N ATOM 0 H LYS A 25 3.036 -2.012 3.996 1.00 0.00 H new ATOM 0 HA LYS A 25 1.671 0.439 5.099 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.606 0.056 4.383 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.881 1.517 5.022 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.973 -1.171 6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.060 0.170 6.796 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.117 1.619 7.454 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.007 0.307 7.109 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.491 0.383 9.542 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.109 -1.107 8.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.648 0.201 10.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.303 -0.308 8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.822 1.308 9.105 1.00 0.00 H new ATOM 358 N CYS A 26 2.063 1.696 2.844 1.00 0.00 N ATOM 359 CA CYS A 26 1.937 2.234 1.457 1.00 0.00 C ATOM 360 C CYS A 26 3.271 2.579 0.793 1.00 0.00 C ATOM 361 O CYS A 26 4.296 2.715 1.432 1.00 0.00 O ATOM 362 CB CYS A 26 1.046 3.466 1.509 1.00 0.00 C ATOM 363 SG CYS A 26 -0.666 3.189 2.012 1.00 0.00 S ATOM 0 H CYS A 26 1.911 2.376 3.589 1.00 0.00 H new ATOM 0 HA CYS A 26 1.504 1.447 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.493 4.184 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.043 3.929 0.522 1.00 0.00 H new HETATM 368 N NH2 A 27 3.282 2.725 -0.505 1.00 0.00 N TER 371 NH2 A 27