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 4 LYS NZ :NH3+ -114:sc= -0.438 (180deg=-1.95!) USER MOD Set 1.2: A 17 SER OG : rot -114:sc= 0.875 USER MOD Set 1.3: A 19 SER OG : rot 72:sc= 0.959 USER MOD Set 2.1: A 10 LYS NZ :NH3+ -168:sc= 0.919 (180deg=-0.449) USER MOD Set 2.2: A 11 THR OG1 : rot 180:sc= 0.893 USER MOD Single : A 1 CYS N :NH3+ -138:sc= 0.125 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -123:sc= -3.04! (180deg=-5.64!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -114:sc= -0.0255 (180deg=-2.09!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.489 6.584 1.085 1.00 0.00 N ATOM 2 CA CYS A 1 -7.225 5.855 0.789 1.00 0.00 C ATOM 3 C CYS A 1 -6.233 5.987 1.951 1.00 0.00 C ATOM 4 O CYS A 1 -6.487 6.677 2.920 1.00 0.00 O ATOM 5 CB CYS A 1 -6.611 6.418 -0.503 1.00 0.00 C ATOM 6 SG CYS A 1 -6.209 8.182 -0.557 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.301 6.009 0.782 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.555 6.764 2.107 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.496 7.489 0.573 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.447 4.796 0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.697 5.861 -0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.302 6.208 -1.320 1.00 0.00 H new ATOM 13 N LYS A 2 -5.125 5.308 1.799 1.00 0.00 N ATOM 14 CA LYS A 2 -4.048 5.305 2.822 1.00 0.00 C ATOM 15 C LYS A 2 -2.794 5.991 2.249 1.00 0.00 C ATOM 16 O LYS A 2 -2.234 5.551 1.264 1.00 0.00 O ATOM 17 CB LYS A 2 -3.803 3.826 3.179 1.00 0.00 C ATOM 18 CG LYS A 2 -2.822 3.653 4.338 1.00 0.00 C ATOM 19 CD LYS A 2 -3.402 3.902 5.767 1.00 0.00 C ATOM 20 CE LYS A 2 -4.076 5.255 6.079 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.433 5.340 5.463 1.00 0.00 N ATOM 0 H LYS A 2 -4.921 4.738 0.978 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.317 5.860 3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.752 3.357 3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.419 3.304 2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.421 2.640 4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.984 4.333 4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.132 3.118 5.966 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.588 3.768 6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.156 5.384 7.158 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.453 6.068 5.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.480 6.172 4.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.616 4.480 4.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.149 5.428 6.212 1.00 0.00 H new ATOM 35 N GLY A 3 -2.391 7.058 2.895 1.00 0.00 N ATOM 36 CA GLY A 3 -1.185 7.837 2.458 1.00 0.00 C ATOM 37 C GLY A 3 0.087 6.974 2.381 1.00 0.00 C ATOM 38 O GLY A 3 0.109 5.865 2.875 1.00 0.00 O ATOM 0 H GLY A 3 -2.855 7.431 3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.378 8.279 1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.019 8.660 3.153 1.00 0.00 H new ATOM 42 N LYS A 4 1.110 7.513 1.764 1.00 0.00 N ATOM 43 CA LYS A 4 2.411 6.790 1.609 1.00 0.00 C ATOM 44 C LYS A 4 3.035 6.347 2.946 1.00 0.00 C ATOM 45 O LYS A 4 3.097 7.105 3.894 1.00 0.00 O ATOM 46 CB LYS A 4 3.376 7.717 0.854 1.00 0.00 C ATOM 47 CG LYS A 4 2.835 7.992 -0.568 1.00 0.00 C ATOM 48 CD LYS A 4 3.814 8.925 -1.319 1.00 0.00 C ATOM 49 CE LYS A 4 3.305 9.202 -2.749 1.00 0.00 C ATOM 50 NZ LYS A 4 3.230 7.938 -3.538 1.00 0.00 N ATOM 0 H LYS A 4 1.097 8.446 1.352 1.00 0.00 H new ATOM 0 HA LYS A 4 2.222 5.870 1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.492 8.655 1.396 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.363 7.259 0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.719 7.055 -1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.848 8.452 -0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.920 9.864 -0.776 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.802 8.467 -1.360 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.321 9.668 -2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.970 9.908 -3.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.923 7.971 -4.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.441 7.129 -2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.274 7.831 -3.933 1.00 0.00 H new ATOM 64 N GLY A 5 3.472 5.110 2.955 1.00 0.00 N ATOM 65 CA GLY A 5 4.112 4.486 4.156 1.00 0.00 C ATOM 66 C GLY A 5 3.143 4.299 5.327 1.00 0.00 C ATOM 67 O GLY A 5 3.564 3.928 6.405 1.00 0.00 O ATOM 0 H GLY A 5 3.408 4.487 2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.526 3.517 3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.947 5.108 4.479 1.00 0.00 H new ATOM 71 N ALA A 6 1.883 4.561 5.088 1.00 0.00 N ATOM 72 CA ALA A 6 0.849 4.411 6.161 1.00 0.00 C ATOM 73 C ALA A 6 0.184 3.016 6.052 1.00 0.00 C ATOM 74 O ALA A 6 0.172 2.443 4.977 1.00 0.00 O ATOM 75 CB ALA A 6 -0.176 5.547 5.981 1.00 0.00 C ATOM 0 H ALA A 6 1.522 4.875 4.187 1.00 0.00 H new ATOM 0 HA ALA A 6 1.293 4.480 7.154 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.946 5.468 6.749 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.328 6.509 6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.636 5.469 4.996 1.00 0.00 H new ATOM 81 N PRO A 7 -0.345 2.510 7.151 1.00 0.00 N ATOM 82 CA PRO A 7 -0.844 1.101 7.257 1.00 0.00 C ATOM 83 C PRO A 7 -2.002 0.728 6.305 1.00 0.00 C ATOM 84 O PRO A 7 -3.163 0.848 6.644 1.00 0.00 O ATOM 85 CB PRO A 7 -1.235 0.918 8.735 1.00 0.00 C ATOM 86 CG PRO A 7 -1.226 2.303 9.386 1.00 0.00 C ATOM 87 CD PRO A 7 -0.510 3.265 8.434 1.00 0.00 C ATOM 0 HA PRO A 7 -0.056 0.420 6.936 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.221 0.462 8.817 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.533 0.253 9.238 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.244 2.642 9.576 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.716 2.269 10.349 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.093 4.173 8.282 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.456 3.570 8.837 1.00 0.00 H new ATOM 95 N CYS A 8 -1.626 0.284 5.131 1.00 0.00 N ATOM 96 CA CYS A 8 -2.612 -0.134 4.083 1.00 0.00 C ATOM 97 C CYS A 8 -2.845 -1.643 4.003 1.00 0.00 C ATOM 98 O CYS A 8 -2.214 -2.450 4.657 1.00 0.00 O ATOM 99 CB CYS A 8 -2.128 0.318 2.718 1.00 0.00 C ATOM 100 SG CYS A 8 -0.411 -0.140 2.385 1.00 0.00 S ATOM 0 H CYS A 8 -0.651 0.191 4.847 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.553 0.334 4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.769 -0.116 1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.230 1.401 2.644 1.00 0.00 H new ATOM 105 N ARG A 9 -3.795 -1.912 3.150 1.00 0.00 N ATOM 106 CA ARG A 9 -4.271 -3.276 2.820 1.00 0.00 C ATOM 107 C ARG A 9 -4.066 -3.410 1.296 1.00 0.00 C ATOM 108 O ARG A 9 -4.923 -3.059 0.507 1.00 0.00 O ATOM 109 CB ARG A 9 -5.763 -3.382 3.208 1.00 0.00 C ATOM 110 CG ARG A 9 -5.928 -3.129 4.708 1.00 0.00 C ATOM 111 CD ARG A 9 -7.411 -3.207 5.126 1.00 0.00 C ATOM 112 NE ARG A 9 -8.178 -2.109 4.456 1.00 0.00 N ATOM 113 CZ ARG A 9 -8.075 -0.863 4.850 1.00 0.00 C ATOM 114 NH1 ARG A 9 -7.288 -0.534 5.842 1.00 0.00 N ATOM 115 NH2 ARG A 9 -8.781 0.036 4.227 1.00 0.00 N ATOM 0 H ARG A 9 -4.290 -1.183 2.636 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.742 -4.067 3.351 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.348 -2.658 2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.145 -4.370 2.952 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.350 -3.863 5.269 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.527 -2.147 4.960 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.827 -4.176 4.850 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.500 -3.119 6.209 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.794 -2.336 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.744 -1.252 6.321 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.219 0.440 6.137 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.391 -0.238 3.457 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.724 1.015 4.509 1.00 0.00 H new ATOM 129 N LYS A 10 -2.908 -3.913 0.938 1.00 0.00 N ATOM 130 CA LYS A 10 -2.545 -4.115 -0.507 1.00 0.00 C ATOM 131 C LYS A 10 -3.554 -5.047 -1.193 1.00 0.00 C ATOM 132 O LYS A 10 -3.704 -5.050 -2.399 1.00 0.00 O ATOM 133 CB LYS A 10 -1.120 -4.733 -0.609 1.00 0.00 C ATOM 134 CG LYS A 10 -0.998 -6.182 -0.034 1.00 0.00 C ATOM 135 CD LYS A 10 -1.333 -6.274 1.475 1.00 0.00 C ATOM 136 CE LYS A 10 -1.127 -7.717 1.963 1.00 0.00 C ATOM 137 NZ LYS A 10 -2.031 -8.648 1.227 1.00 0.00 N ATOM 0 H LYS A 10 -2.184 -4.198 1.597 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.564 -3.146 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.817 -4.745 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.419 -4.086 -0.081 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.665 -6.842 -0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.017 -6.545 -0.196 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.697 -5.594 2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.364 -5.965 1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.089 -8.014 1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.325 -7.778 3.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.032 -9.575 1.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.997 -8.262 1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.695 -8.757 0.249 1.00 0.00 H new ATOM 151 N THR A 11 -4.202 -5.806 -0.351 1.00 0.00 N ATOM 152 CA THR A 11 -5.242 -6.802 -0.739 1.00 0.00 C ATOM 153 C THR A 11 -6.298 -6.197 -1.684 1.00 0.00 C ATOM 154 O THR A 11 -6.872 -6.886 -2.506 1.00 0.00 O ATOM 155 CB THR A 11 -5.870 -7.285 0.571 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.797 -7.886 1.283 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.881 -8.428 0.360 1.00 0.00 C ATOM 0 H THR A 11 -4.039 -5.771 0.655 1.00 0.00 H new ATOM 0 HA THR A 11 -4.800 -7.628 -1.296 1.00 0.00 H new ATOM 0 HB THR A 11 -6.372 -6.448 1.056 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.123 -8.222 2.144 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.294 -8.730 1.322 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.687 -8.086 -0.290 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.378 -9.278 -0.102 1.00 0.00 H new ATOM 165 N MET A 12 -6.505 -4.917 -1.518 1.00 0.00 N ATOM 166 CA MET A 12 -7.491 -4.144 -2.333 1.00 0.00 C ATOM 167 C MET A 12 -6.920 -2.782 -2.753 1.00 0.00 C ATOM 168 O MET A 12 -7.674 -1.887 -3.088 1.00 0.00 O ATOM 169 CB MET A 12 -8.790 -3.957 -1.489 1.00 0.00 C ATOM 170 CG MET A 12 -8.467 -3.318 -0.114 1.00 0.00 C ATOM 171 SD MET A 12 -7.477 -4.324 1.014 1.00 0.00 S ATOM 172 CE MET A 12 -8.827 -5.252 1.782 1.00 0.00 C ATOM 0 H MET A 12 -6.012 -4.355 -0.824 1.00 0.00 H new ATOM 0 HA MET A 12 -7.715 -4.695 -3.247 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.494 -3.326 -2.032 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.275 -4.922 -1.342 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.942 -2.378 -0.287 1.00 0.00 H new ATOM 0 HG3 MET A 12 -9.407 -3.072 0.380 1.00 0.00 H new ATOM 0 HE1 MET A 12 -8.420 -5.941 2.522 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.513 -4.560 2.270 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.362 -5.815 1.018 1.00 0.00 H new ATOM 182 N TYR A 13 -5.610 -2.666 -2.728 1.00 0.00 N ATOM 183 CA TYR A 13 -4.923 -1.385 -3.112 1.00 0.00 C ATOM 184 C TYR A 13 -5.589 -0.242 -2.335 1.00 0.00 C ATOM 185 O TYR A 13 -6.223 0.642 -2.880 1.00 0.00 O ATOM 186 CB TYR A 13 -5.060 -1.184 -4.640 1.00 0.00 C ATOM 187 CG TYR A 13 -4.366 -2.353 -5.355 1.00 0.00 C ATOM 188 CD1 TYR A 13 -3.002 -2.321 -5.574 1.00 0.00 C ATOM 189 CD2 TYR A 13 -5.088 -3.451 -5.785 1.00 0.00 C ATOM 190 CE1 TYR A 13 -2.372 -3.369 -6.211 1.00 0.00 C ATOM 191 CE2 TYR A 13 -4.456 -4.498 -6.422 1.00 0.00 C ATOM 192 CZ TYR A 13 -3.093 -4.464 -6.639 1.00 0.00 C ATOM 193 OH TYR A 13 -2.458 -5.512 -7.276 1.00 0.00 O ATOM 0 H TYR A 13 -4.977 -3.417 -2.453 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.861 -1.410 -2.867 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.112 -1.139 -4.922 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.609 -0.237 -4.938 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.426 -1.469 -5.244 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.155 -3.489 -5.621 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.305 -3.332 -6.376 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.031 -5.350 -6.753 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.116 -6.200 -7.509 1.00 0.00 H new ATOM 203 N ASP A 14 -5.392 -0.333 -1.049 1.00 0.00 N ATOM 204 CA ASP A 14 -5.951 0.661 -0.090 1.00 0.00 C ATOM 205 C ASP A 14 -5.158 1.977 -0.013 1.00 0.00 C ATOM 206 O ASP A 14 -5.538 2.863 0.724 1.00 0.00 O ATOM 207 CB ASP A 14 -6.000 -0.069 1.265 1.00 0.00 C ATOM 208 CG ASP A 14 -6.484 0.824 2.422 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.487 1.494 2.227 1.00 0.00 O ATOM 210 OD2 ASP A 14 -5.819 0.786 3.443 1.00 0.00 O ATOM 0 H ASP A 14 -4.850 -1.078 -0.611 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.937 0.989 -0.419 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.660 -0.932 1.181 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.006 -0.450 1.501 1.00 0.00 H new ATOM 215 N CYS A 15 -4.094 2.082 -0.769 1.00 0.00 N ATOM 216 CA CYS A 15 -3.272 3.335 -0.744 1.00 0.00 C ATOM 217 C CYS A 15 -3.642 4.351 -1.817 1.00 0.00 C ATOM 218 O CYS A 15 -4.125 4.007 -2.878 1.00 0.00 O ATOM 219 CB CYS A 15 -1.811 2.975 -0.915 1.00 0.00 C ATOM 220 SG CYS A 15 -1.127 1.870 0.337 1.00 0.00 S ATOM 0 H CYS A 15 -3.758 1.356 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.472 3.805 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.682 2.511 -1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.227 3.895 -0.919 1.00 0.00 H new ATOM 225 N CYS A 16 -3.384 5.588 -1.474 1.00 0.00 N ATOM 226 CA CYS A 16 -3.663 6.736 -2.380 1.00 0.00 C ATOM 227 C CYS A 16 -2.707 6.587 -3.574 1.00 0.00 C ATOM 228 O CYS A 16 -3.011 6.956 -4.691 1.00 0.00 O ATOM 229 CB CYS A 16 -3.389 8.021 -1.603 1.00 0.00 C ATOM 230 SG CYS A 16 -4.260 8.226 -0.030 1.00 0.00 S ATOM 0 H CYS A 16 -2.980 5.853 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.693 6.763 -2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.318 8.078 -1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.642 8.866 -2.244 1.00 0.00 H new ATOM 235 N SER A 17 -1.566 6.031 -3.248 1.00 0.00 N ATOM 236 CA SER A 17 -0.479 5.777 -4.234 1.00 0.00 C ATOM 237 C SER A 17 -0.788 4.472 -4.991 1.00 0.00 C ATOM 238 O SER A 17 -0.329 4.276 -6.100 1.00 0.00 O ATOM 239 CB SER A 17 0.832 5.660 -3.454 1.00 0.00 C ATOM 240 OG SER A 17 1.837 5.497 -4.444 1.00 0.00 O ATOM 0 H SER A 17 -1.339 5.733 -2.299 1.00 0.00 H new ATOM 0 HA SER A 17 -0.400 6.584 -4.963 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.013 6.550 -2.851 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.810 4.811 -2.771 1.00 0.00 H new ATOM 0 HG SER A 17 2.233 4.604 -4.364 1.00 0.00 H new ATOM 246 N GLY A 18 -1.559 3.622 -4.355 1.00 0.00 N ATOM 247 CA GLY A 18 -1.943 2.311 -4.966 1.00 0.00 C ATOM 248 C GLY A 18 -0.728 1.379 -5.083 1.00 0.00 C ATOM 249 O GLY A 18 -0.715 0.480 -5.899 1.00 0.00 O ATOM 0 H GLY A 18 -1.944 3.785 -3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.713 1.835 -4.359 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.373 2.478 -5.953 1.00 0.00 H new ATOM 253 N SER A 19 0.250 1.637 -4.250 1.00 0.00 N ATOM 254 CA SER A 19 1.508 0.829 -4.226 1.00 0.00 C ATOM 255 C SER A 19 1.763 0.340 -2.791 1.00 0.00 C ATOM 256 O SER A 19 2.798 0.596 -2.204 1.00 0.00 O ATOM 257 CB SER A 19 2.658 1.734 -4.737 1.00 0.00 C ATOM 258 OG SER A 19 2.676 2.844 -3.850 1.00 0.00 O ATOM 0 H SER A 19 0.227 2.395 -3.568 1.00 0.00 H new ATOM 0 HA SER A 19 1.436 -0.050 -4.867 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.611 1.205 -4.726 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.482 2.053 -5.764 1.00 0.00 H new ATOM 0 HG SER A 19 3.021 2.560 -2.978 1.00 0.00 H new ATOM 264 N CYS A 20 0.789 -0.363 -2.269 1.00 0.00 N ATOM 265 CA CYS A 20 0.912 -0.893 -0.881 1.00 0.00 C ATOM 266 C CYS A 20 1.823 -2.125 -0.796 1.00 0.00 C ATOM 267 O CYS A 20 1.523 -3.174 -1.331 1.00 0.00 O ATOM 268 CB CYS A 20 -0.482 -1.250 -0.356 1.00 0.00 C ATOM 269 SG CYS A 20 -0.534 -1.863 1.343 1.00 0.00 S ATOM 0 H CYS A 20 -0.084 -0.591 -2.745 1.00 0.00 H new ATOM 0 HA CYS A 20 1.369 -0.114 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.116 -0.366 -0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.916 -2.005 -1.011 1.00 0.00 H new ATOM 274 N GLY A 21 2.923 -1.931 -0.114 1.00 0.00 N ATOM 275 CA GLY A 21 3.936 -3.012 0.083 1.00 0.00 C ATOM 276 C GLY A 21 3.414 -4.165 0.956 1.00 0.00 C ATOM 277 O GLY A 21 2.368 -4.084 1.572 1.00 0.00 O ATOM 0 H GLY A 21 3.167 -1.044 0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.235 -3.405 -0.889 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.828 -2.588 0.544 1.00 0.00 H new ATOM 281 N ARG A 22 4.204 -5.207 0.964 1.00 0.00 N ATOM 282 CA ARG A 22 3.893 -6.447 1.742 1.00 0.00 C ATOM 283 C ARG A 22 4.027 -6.255 3.257 1.00 0.00 C ATOM 284 O ARG A 22 3.521 -7.062 4.014 1.00 0.00 O ATOM 285 CB ARG A 22 4.832 -7.616 1.289 1.00 0.00 C ATOM 286 CG ARG A 22 6.363 -7.404 1.515 1.00 0.00 C ATOM 287 CD ARG A 22 6.965 -6.255 0.672 1.00 0.00 C ATOM 288 NE ARG A 22 6.661 -6.494 -0.775 1.00 0.00 N ATOM 289 CZ ARG A 22 7.334 -7.359 -1.493 1.00 0.00 C ATOM 290 NH1 ARG A 22 8.308 -8.053 -0.966 1.00 0.00 N ATOM 291 NH2 ARG A 22 7.000 -7.503 -2.745 1.00 0.00 N ATOM 0 H ARG A 22 5.082 -5.252 0.446 1.00 0.00 H new ATOM 0 HA ARG A 22 2.851 -6.689 1.533 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.531 -8.521 1.817 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.665 -7.796 0.227 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.540 -7.199 2.571 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.887 -8.330 1.278 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.550 -5.299 0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.043 -6.201 0.825 1.00 0.00 H new ATOM 0 HE ARG A 22 5.907 -5.967 -1.215 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.553 -7.925 0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.824 -8.723 -1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.236 -6.951 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.502 -8.167 -3.334 1.00 0.00 H new ATOM 305 N ARG A 23 4.694 -5.202 3.664 1.00 0.00 N ATOM 306 CA ARG A 23 4.858 -4.945 5.132 1.00 0.00 C ATOM 307 C ARG A 23 3.546 -4.328 5.656 1.00 0.00 C ATOM 308 O ARG A 23 3.420 -4.041 6.831 1.00 0.00 O ATOM 309 CB ARG A 23 6.015 -3.924 5.460 1.00 0.00 C ATOM 310 CG ARG A 23 5.849 -2.516 4.792 1.00 0.00 C ATOM 311 CD ARG A 23 6.225 -2.426 3.287 1.00 0.00 C ATOM 312 NE ARG A 23 7.710 -2.587 3.137 1.00 0.00 N ATOM 313 CZ ARG A 23 8.311 -3.746 3.032 1.00 0.00 C ATOM 314 NH1 ARG A 23 7.634 -4.859 3.054 1.00 0.00 N ATOM 315 NH2 ARG A 23 9.608 -3.749 2.905 1.00 0.00 N ATOM 0 H ARG A 23 5.129 -4.514 3.050 1.00 0.00 H new ATOM 0 HA ARG A 23 5.105 -5.898 5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.073 -3.795 6.541 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.964 -4.354 5.140 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.811 -2.202 4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.461 -1.801 5.342 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.705 -3.200 2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.908 -1.467 2.878 1.00 0.00 H new ATOM 0 HE ARG A 23 8.285 -1.745 3.116 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.619 -4.837 3.154 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.119 -5.753 2.971 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.121 -2.868 2.890 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.110 -4.633 2.821 1.00 0.00 H new ATOM 329 N GLY A 24 2.612 -4.147 4.753 1.00 0.00 N ATOM 330 CA GLY A 24 1.291 -3.561 5.109 1.00 0.00 C ATOM 331 C GLY A 24 1.365 -2.035 5.114 1.00 0.00 C ATOM 332 O GLY A 24 0.523 -1.401 5.717 1.00 0.00 O ATOM 0 H GLY A 24 2.717 -4.387 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.536 -3.892 4.396 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.981 -3.919 6.091 1.00 0.00 H new ATOM 336 N LYS A 25 2.360 -1.492 4.448 1.00 0.00 N ATOM 337 CA LYS A 25 2.509 0.004 4.397 1.00 0.00 C ATOM 338 C LYS A 25 2.449 0.446 2.947 1.00 0.00 C ATOM 339 O LYS A 25 2.661 -0.346 2.050 1.00 0.00 O ATOM 340 CB LYS A 25 3.863 0.458 4.983 1.00 0.00 C ATOM 341 CG LYS A 25 4.023 0.018 6.460 1.00 0.00 C ATOM 342 CD LYS A 25 2.957 0.711 7.332 1.00 0.00 C ATOM 343 CE LYS A 25 3.079 0.255 8.789 1.00 0.00 C ATOM 344 NZ LYS A 25 2.027 0.924 9.606 1.00 0.00 N ATOM 0 H LYS A 25 3.073 -2.015 3.940 1.00 0.00 H new ATOM 0 HA LYS A 25 1.707 0.448 4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.676 0.040 4.389 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.944 1.543 4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.923 -1.064 6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.020 0.273 6.818 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.076 1.793 7.272 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.962 0.478 6.954 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.971 -0.828 8.853 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.068 0.501 9.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.475 1.570 10.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.394 1.464 8.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.478 0.206 10.120 1.00 0.00 H new ATOM 358 N CYS A 26 2.164 1.705 2.765 1.00 0.00 N ATOM 359 CA CYS A 26 2.068 2.265 1.382 1.00 0.00 C ATOM 360 C CYS A 26 3.399 2.691 0.760 1.00 0.00 C ATOM 361 O CYS A 26 4.413 2.809 1.418 1.00 0.00 O ATOM 362 CB CYS A 26 1.114 3.445 1.426 1.00 0.00 C ATOM 363 SG CYS A 26 -0.592 3.065 1.874 1.00 0.00 S ATOM 0 H CYS A 26 1.992 2.375 3.515 1.00 0.00 H new ATOM 0 HA CYS A 26 1.708 1.463 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.502 4.174 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.114 3.924 0.447 1.00 0.00 H new HETATM 368 N NH2 A 27 3.421 2.929 -0.524 1.00 0.00 N TER 371 NH2 A 27