USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=10 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 -116:sc= 0.712 USER MOD Set 1.2: A 19 SER OG : rot 68:sc= 1.13 USER MOD Single : A 1 CYS N :NH3+ -128:sc= 0.153 (180deg=0.000471) USER MOD Single : A 2 LYS NZ :NH3+ 149:sc= 0.74 (180deg=-0.0583) USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.0654 (180deg=-0.473) USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= -6.39! (180deg=-6.46!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0301 USER MOD Single : A 12 MET CE :methyl 159:sc= 0 (180deg=-0.199) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -116:sc= -0.196 (180deg=-2.39!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.337 6.666 1.281 1.00 0.00 N ATOM 2 CA CYS A 1 -7.094 5.926 0.926 1.00 0.00 C ATOM 3 C CYS A 1 -6.036 6.087 2.026 1.00 0.00 C ATOM 4 O CYS A 1 -6.268 6.747 3.021 1.00 0.00 O ATOM 5 CB CYS A 1 -6.559 6.461 -0.410 1.00 0.00 C ATOM 6 SG CYS A 1 -6.156 8.223 -0.510 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.155 6.029 1.202 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.265 7.018 2.257 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.460 7.469 0.632 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.321 4.864 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.661 5.897 -0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.299 6.242 -1.180 1.00 0.00 H new ATOM 13 N LYS A 2 -4.901 5.471 1.803 1.00 0.00 N ATOM 14 CA LYS A 2 -3.771 5.525 2.780 1.00 0.00 C ATOM 15 C LYS A 2 -2.517 6.137 2.139 1.00 0.00 C ATOM 16 O LYS A 2 -1.958 5.589 1.209 1.00 0.00 O ATOM 17 CB LYS A 2 -3.479 4.082 3.266 1.00 0.00 C ATOM 18 CG LYS A 2 -4.701 3.454 3.973 1.00 0.00 C ATOM 19 CD LYS A 2 -5.091 4.235 5.248 1.00 0.00 C ATOM 20 CE LYS A 2 -6.315 3.570 5.906 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.001 2.167 6.300 1.00 0.00 N ATOM 0 H LYS A 2 -4.707 4.921 0.966 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.048 6.158 3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.194 3.463 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.630 4.094 3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.547 3.434 3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.478 2.420 4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.254 4.252 5.946 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.318 5.271 4.997 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.618 4.141 6.784 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.157 3.579 5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.552 1.912 7.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.245 1.524 5.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.986 2.085 6.512 1.00 0.00 H new ATOM 35 N GLY A 3 -2.119 7.268 2.667 1.00 0.00 N ATOM 36 CA GLY A 3 -0.908 7.989 2.153 1.00 0.00 C ATOM 37 C GLY A 3 0.331 7.083 2.225 1.00 0.00 C ATOM 38 O GLY A 3 0.320 6.102 2.942 1.00 0.00 O ATOM 0 H GLY A 3 -2.588 7.731 3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.075 8.304 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.739 8.892 2.739 1.00 0.00 H new ATOM 42 N LYS A 4 1.360 7.430 1.492 1.00 0.00 N ATOM 43 CA LYS A 4 2.613 6.607 1.493 1.00 0.00 C ATOM 44 C LYS A 4 3.142 6.337 2.919 1.00 0.00 C ATOM 45 O LYS A 4 3.349 7.250 3.694 1.00 0.00 O ATOM 46 CB LYS A 4 3.684 7.344 0.658 1.00 0.00 C ATOM 47 CG LYS A 4 4.961 6.472 0.573 1.00 0.00 C ATOM 48 CD LYS A 4 6.022 7.182 -0.291 1.00 0.00 C ATOM 49 CE LYS A 4 7.290 6.308 -0.368 1.00 0.00 C ATOM 50 NZ LYS A 4 6.974 4.987 -0.981 1.00 0.00 N ATOM 0 H LYS A 4 1.388 8.252 0.889 1.00 0.00 H new ATOM 0 HA LYS A 4 2.385 5.635 1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.303 7.549 -0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.917 8.306 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.355 6.290 1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.720 5.500 0.143 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.630 7.362 -1.292 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.263 8.155 0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.054 6.816 -0.957 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.701 6.163 0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.851 4.543 -1.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.527 4.373 -0.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.323 5.122 -1.780 1.00 0.00 H new ATOM 64 N GLY A 5 3.333 5.072 3.198 1.00 0.00 N ATOM 65 CA GLY A 5 3.843 4.612 4.525 1.00 0.00 C ATOM 66 C GLY A 5 2.722 4.374 5.545 1.00 0.00 C ATOM 67 O GLY A 5 3.002 4.099 6.695 1.00 0.00 O ATOM 0 H GLY A 5 3.150 4.316 2.538 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.408 3.689 4.392 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.535 5.355 4.920 1.00 0.00 H new ATOM 71 N ALA A 6 1.493 4.488 5.102 1.00 0.00 N ATOM 72 CA ALA A 6 0.316 4.275 6.007 1.00 0.00 C ATOM 73 C ALA A 6 -0.200 2.820 5.884 1.00 0.00 C ATOM 74 O ALA A 6 -0.030 2.220 4.839 1.00 0.00 O ATOM 75 CB ALA A 6 -0.777 5.276 5.608 1.00 0.00 C ATOM 0 H ALA A 6 1.251 4.723 4.139 1.00 0.00 H new ATOM 0 HA ALA A 6 0.603 4.435 7.046 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.646 5.142 6.252 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.397 6.292 5.717 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.065 5.106 4.571 1.00 0.00 H new ATOM 81 N PRO A 7 -0.808 2.295 6.934 1.00 0.00 N ATOM 82 CA PRO A 7 -1.243 0.863 7.008 1.00 0.00 C ATOM 83 C PRO A 7 -2.326 0.484 5.980 1.00 0.00 C ATOM 84 O PRO A 7 -3.511 0.551 6.249 1.00 0.00 O ATOM 85 CB PRO A 7 -1.719 0.651 8.455 1.00 0.00 C ATOM 86 CG PRO A 7 -1.850 2.037 9.095 1.00 0.00 C ATOM 87 CD PRO A 7 -1.142 3.049 8.184 1.00 0.00 C ATOM 0 HA PRO A 7 -0.413 0.206 6.750 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.674 0.127 8.473 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.008 0.037 9.008 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.900 2.303 9.216 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.403 2.041 10.089 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.787 3.901 7.968 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.242 3.442 8.658 1.00 0.00 H new ATOM 95 N CYS A 8 -1.862 0.096 4.822 1.00 0.00 N ATOM 96 CA CYS A 8 -2.762 -0.314 3.700 1.00 0.00 C ATOM 97 C CYS A 8 -2.963 -1.818 3.540 1.00 0.00 C ATOM 98 O CYS A 8 -2.140 -2.636 3.902 1.00 0.00 O ATOM 99 CB CYS A 8 -2.204 0.179 2.406 1.00 0.00 C ATOM 100 SG CYS A 8 -0.474 -0.297 2.175 1.00 0.00 S ATOM 0 H CYS A 8 -0.868 0.044 4.600 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.728 0.123 3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.800 -0.216 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.287 1.265 2.368 1.00 0.00 H new ATOM 105 N ARG A 9 -4.106 -2.079 2.971 1.00 0.00 N ATOM 106 CA ARG A 9 -4.588 -3.447 2.667 1.00 0.00 C ATOM 107 C ARG A 9 -4.133 -3.687 1.215 1.00 0.00 C ATOM 108 O ARG A 9 -4.735 -3.162 0.295 1.00 0.00 O ATOM 109 CB ARG A 9 -6.123 -3.478 2.748 1.00 0.00 C ATOM 110 CG ARG A 9 -6.701 -3.001 4.103 1.00 0.00 C ATOM 111 CD ARG A 9 -6.301 -3.904 5.284 1.00 0.00 C ATOM 112 NE ARG A 9 -4.831 -3.822 5.561 1.00 0.00 N ATOM 113 CZ ARG A 9 -4.311 -2.821 6.232 1.00 0.00 C ATOM 114 NH1 ARG A 9 -5.065 -1.850 6.676 1.00 0.00 N ATOM 115 NH2 ARG A 9 -3.024 -2.825 6.448 1.00 0.00 N ATOM 0 H ARG A 9 -4.761 -1.349 2.690 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.207 -4.200 3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.529 -2.853 1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.464 -4.496 2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.359 -1.985 4.299 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.788 -2.964 4.034 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.857 -3.610 6.174 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.574 -4.936 5.064 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.219 -4.563 5.219 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.070 -1.864 6.502 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.648 -1.078 7.196 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.451 -3.593 6.098 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.592 -2.060 6.966 1.00 0.00 H new ATOM 129 N LYS A 10 -3.089 -4.466 1.047 1.00 0.00 N ATOM 130 CA LYS A 10 -2.556 -4.776 -0.332 1.00 0.00 C ATOM 131 C LYS A 10 -3.745 -5.382 -1.085 1.00 0.00 C ATOM 132 O LYS A 10 -3.964 -5.167 -2.262 1.00 0.00 O ATOM 133 CB LYS A 10 -1.431 -5.847 -0.313 1.00 0.00 C ATOM 134 CG LYS A 10 -0.208 -5.482 0.564 1.00 0.00 C ATOM 135 CD LYS A 10 -0.486 -5.363 2.092 1.00 0.00 C ATOM 136 CE LYS A 10 -1.024 -6.668 2.747 1.00 0.00 C ATOM 137 NZ LYS A 10 -2.359 -7.082 2.225 1.00 0.00 N ATOM 0 H LYS A 10 -2.575 -4.907 1.810 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.140 -3.872 -0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.849 -6.788 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.091 -6.016 -1.335 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.564 -6.236 0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.199 -4.534 0.212 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.435 -5.070 2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.208 -4.563 2.257 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.309 -7.473 2.577 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.092 -6.524 3.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.753 -7.829 2.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.000 -6.263 2.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.256 -7.443 1.255 1.00 0.00 H new ATOM 151 N THR A 11 -4.447 -6.136 -0.278 1.00 0.00 N ATOM 152 CA THR A 11 -5.682 -6.886 -0.639 1.00 0.00 C ATOM 153 C THR A 11 -6.552 -6.131 -1.652 1.00 0.00 C ATOM 154 O THR A 11 -6.943 -6.659 -2.674 1.00 0.00 O ATOM 155 CB THR A 11 -6.462 -7.111 0.657 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.577 -7.851 1.488 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.677 -8.038 0.451 1.00 0.00 C ATOM 0 H THR A 11 -4.184 -6.268 0.699 1.00 0.00 H new ATOM 0 HA THR A 11 -5.407 -7.827 -1.115 1.00 0.00 H new ATOM 0 HB THR A 11 -6.801 -6.152 1.047 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.011 -8.034 2.347 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.200 -8.168 1.398 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.354 -7.594 -0.279 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.337 -9.008 0.088 1.00 0.00 H new ATOM 165 N MET A 12 -6.808 -4.899 -1.294 1.00 0.00 N ATOM 166 CA MET A 12 -7.643 -3.984 -2.126 1.00 0.00 C ATOM 167 C MET A 12 -6.906 -2.710 -2.551 1.00 0.00 C ATOM 168 O MET A 12 -7.523 -1.814 -3.095 1.00 0.00 O ATOM 169 CB MET A 12 -8.911 -3.638 -1.301 1.00 0.00 C ATOM 170 CG MET A 12 -8.531 -3.078 0.096 1.00 0.00 C ATOM 171 SD MET A 12 -9.887 -2.547 1.174 1.00 0.00 S ATOM 172 CE MET A 12 -9.982 -0.818 0.640 1.00 0.00 C ATOM 0 H MET A 12 -6.461 -4.478 -0.432 1.00 0.00 H new ATOM 0 HA MET A 12 -7.899 -4.490 -3.057 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.511 -2.904 -1.840 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.527 -4.529 -1.184 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.961 -3.843 0.623 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.864 -2.228 -0.051 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.963 -0.413 0.890 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.210 -0.238 1.146 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.831 -0.761 -0.438 1.00 0.00 H new ATOM 182 N TYR A 13 -5.618 -2.666 -2.298 1.00 0.00 N ATOM 183 CA TYR A 13 -4.776 -1.475 -2.660 1.00 0.00 C ATOM 184 C TYR A 13 -5.478 -0.237 -2.089 1.00 0.00 C ATOM 185 O TYR A 13 -6.005 0.613 -2.780 1.00 0.00 O ATOM 186 CB TYR A 13 -4.655 -1.422 -4.198 1.00 0.00 C ATOM 187 CG TYR A 13 -4.006 -2.738 -4.649 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.644 -2.931 -4.520 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.780 -3.752 -5.182 1.00 0.00 C ATOM 190 CE1 TYR A 13 -2.067 -4.117 -4.918 1.00 0.00 C ATOM 191 CE2 TYR A 13 -4.201 -4.937 -5.580 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.841 -5.128 -5.449 1.00 0.00 C ATOM 193 OH TYR A 13 -2.264 -6.316 -5.847 1.00 0.00 O ATOM 0 H TYR A 13 -5.103 -3.421 -1.846 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.768 -1.528 -2.249 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.636 -1.300 -4.657 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.050 -0.569 -4.507 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.028 -2.147 -4.105 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.846 -3.614 -5.287 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.001 -4.256 -4.814 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.815 -5.721 -5.997 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.956 -6.915 -6.196 1.00 0.00 H new ATOM 203 N ASP A 14 -5.427 -0.224 -0.787 1.00 0.00 N ATOM 204 CA ASP A 14 -6.032 0.848 0.051 1.00 0.00 C ATOM 205 C ASP A 14 -5.167 2.118 0.114 1.00 0.00 C ATOM 206 O ASP A 14 -5.446 3.010 0.887 1.00 0.00 O ATOM 207 CB ASP A 14 -6.245 0.173 1.419 1.00 0.00 C ATOM 208 CG ASP A 14 -6.816 1.076 2.530 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.647 1.915 2.220 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.375 0.859 3.648 1.00 0.00 O ATOM 0 H ASP A 14 -4.965 -0.953 -0.243 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.968 1.223 -0.362 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.917 -0.675 1.284 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.290 -0.228 1.758 1.00 0.00 H new ATOM 215 N CYS A 15 -4.145 2.164 -0.703 1.00 0.00 N ATOM 216 CA CYS A 15 -3.234 3.354 -0.729 1.00 0.00 C ATOM 217 C CYS A 15 -3.602 4.392 -1.783 1.00 0.00 C ATOM 218 O CYS A 15 -4.090 4.064 -2.847 1.00 0.00 O ATOM 219 CB CYS A 15 -1.816 2.904 -1.006 1.00 0.00 C ATOM 220 SG CYS A 15 -1.090 1.764 0.188 1.00 0.00 S ATOM 0 H CYS A 15 -3.899 1.423 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.334 3.823 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.793 2.431 -1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.182 3.789 -1.063 1.00 0.00 H new ATOM 225 N CYS A 16 -3.339 5.627 -1.430 1.00 0.00 N ATOM 226 CA CYS A 16 -3.622 6.778 -2.333 1.00 0.00 C ATOM 227 C CYS A 16 -2.668 6.623 -3.531 1.00 0.00 C ATOM 228 O CYS A 16 -2.973 6.997 -4.648 1.00 0.00 O ATOM 229 CB CYS A 16 -3.338 8.064 -1.561 1.00 0.00 C ATOM 230 SG CYS A 16 -4.207 8.283 0.010 1.00 0.00 S ATOM 0 H CYS A 16 -2.931 5.887 -0.532 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.655 6.810 -2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.267 8.113 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.584 8.908 -2.205 1.00 0.00 H new ATOM 235 N SER A 17 -1.529 6.058 -3.212 1.00 0.00 N ATOM 236 CA SER A 17 -0.446 5.796 -4.201 1.00 0.00 C ATOM 237 C SER A 17 -0.742 4.462 -4.910 1.00 0.00 C ATOM 238 O SER A 17 -0.284 4.231 -6.013 1.00 0.00 O ATOM 239 CB SER A 17 0.883 5.722 -3.442 1.00 0.00 C ATOM 240 OG SER A 17 1.869 5.526 -4.446 1.00 0.00 O ATOM 0 H SER A 17 -1.301 5.757 -2.265 1.00 0.00 H new ATOM 0 HA SER A 17 -0.391 6.587 -4.949 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.068 6.638 -2.880 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.882 4.902 -2.724 1.00 0.00 H new ATOM 0 HG SER A 17 2.297 4.654 -4.318 1.00 0.00 H new ATOM 246 N GLY A 18 -1.501 3.628 -4.238 1.00 0.00 N ATOM 247 CA GLY A 18 -1.873 2.291 -4.793 1.00 0.00 C ATOM 248 C GLY A 18 -0.715 1.284 -4.679 1.00 0.00 C ATOM 249 O GLY A 18 -0.906 0.105 -4.906 1.00 0.00 O ATOM 0 H GLY A 18 -1.884 3.823 -3.313 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.743 1.906 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.160 2.398 -5.839 1.00 0.00 H new ATOM 253 N SER A 19 0.449 1.782 -4.331 1.00 0.00 N ATOM 254 CA SER A 19 1.663 0.922 -4.184 1.00 0.00 C ATOM 255 C SER A 19 1.800 0.419 -2.735 1.00 0.00 C ATOM 256 O SER A 19 2.722 0.781 -2.028 1.00 0.00 O ATOM 257 CB SER A 19 2.887 1.770 -4.613 1.00 0.00 C ATOM 258 OG SER A 19 2.882 2.898 -3.746 1.00 0.00 O ATOM 0 H SER A 19 0.609 2.771 -4.139 1.00 0.00 H new ATOM 0 HA SER A 19 1.589 0.036 -4.814 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.813 1.203 -4.516 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.808 2.075 -5.656 1.00 0.00 H new ATOM 0 HG SER A 19 3.081 2.608 -2.831 1.00 0.00 H new ATOM 264 N CYS A 20 0.868 -0.411 -2.336 1.00 0.00 N ATOM 265 CA CYS A 20 0.914 -0.952 -0.946 1.00 0.00 C ATOM 266 C CYS A 20 1.894 -2.130 -0.827 1.00 0.00 C ATOM 267 O CYS A 20 1.652 -3.211 -1.326 1.00 0.00 O ATOM 268 CB CYS A 20 -0.492 -1.402 -0.534 1.00 0.00 C ATOM 269 SG CYS A 20 -0.598 -2.032 1.154 1.00 0.00 S ATOM 0 H CYS A 20 0.086 -0.733 -2.907 1.00 0.00 H new ATOM 0 HA CYS A 20 1.266 -0.162 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.177 -0.561 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.830 -2.177 -1.222 1.00 0.00 H new ATOM 274 N GLY A 21 2.984 -1.851 -0.157 1.00 0.00 N ATOM 275 CA GLY A 21 4.065 -2.857 0.074 1.00 0.00 C ATOM 276 C GLY A 21 3.639 -4.087 0.898 1.00 0.00 C ATOM 277 O GLY A 21 2.557 -4.159 1.448 1.00 0.00 O ATOM 0 H GLY A 21 3.174 -0.936 0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.438 -3.196 -0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.895 -2.367 0.582 1.00 0.00 H new ATOM 281 N ARG A 22 4.564 -5.010 0.944 1.00 0.00 N ATOM 282 CA ARG A 22 4.399 -6.311 1.673 1.00 0.00 C ATOM 283 C ARG A 22 4.403 -6.113 3.189 1.00 0.00 C ATOM 284 O ARG A 22 3.876 -6.926 3.925 1.00 0.00 O ATOM 285 CB ARG A 22 5.549 -7.259 1.285 1.00 0.00 C ATOM 286 CG ARG A 22 5.527 -7.539 -0.230 1.00 0.00 C ATOM 287 CD ARG A 22 6.702 -8.473 -0.576 1.00 0.00 C ATOM 288 NE ARG A 22 6.673 -8.757 -2.045 1.00 0.00 N ATOM 289 CZ ARG A 22 5.871 -9.658 -2.560 1.00 0.00 C ATOM 290 NH1 ARG A 22 5.059 -10.345 -1.800 1.00 0.00 N ATOM 291 NH2 ARG A 22 5.908 -9.847 -3.851 1.00 0.00 N ATOM 0 H ARG A 22 5.470 -4.912 0.485 1.00 0.00 H new ATOM 0 HA ARG A 22 3.437 -6.738 1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.504 -6.816 1.565 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.458 -8.195 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.581 -8.000 -0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.609 -6.606 -0.788 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.648 -8.008 -0.300 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.626 -9.401 -0.010 1.00 0.00 H new ATOM 0 HE ARG A 22 7.294 -8.235 -2.663 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.044 -10.183 -0.793 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.441 -11.043 -2.214 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.548 -9.301 -4.428 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.297 -10.540 -4.283 1.00 0.00 H new ATOM 305 N ARG A 23 5.001 -5.026 3.601 1.00 0.00 N ATOM 306 CA ARG A 23 5.083 -4.698 5.056 1.00 0.00 C ATOM 307 C ARG A 23 3.740 -4.116 5.530 1.00 0.00 C ATOM 308 O ARG A 23 3.614 -3.705 6.669 1.00 0.00 O ATOM 309 CB ARG A 23 6.226 -3.665 5.291 1.00 0.00 C ATOM 310 CG ARG A 23 5.961 -2.246 4.685 1.00 0.00 C ATOM 311 CD ARG A 23 5.745 -2.261 3.161 1.00 0.00 C ATOM 312 NE ARG A 23 5.597 -0.853 2.682 1.00 0.00 N ATOM 313 CZ ARG A 23 6.631 -0.082 2.456 1.00 0.00 C ATOM 314 NH1 ARG A 23 7.847 -0.520 2.645 1.00 0.00 N ATOM 315 NH2 ARG A 23 6.400 1.131 2.037 1.00 0.00 N ATOM 0 H ARG A 23 5.441 -4.343 2.984 1.00 0.00 H new ATOM 0 HA ARG A 23 5.297 -5.603 5.624 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.389 -3.562 6.364 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.148 -4.061 4.865 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.083 -1.813 5.164 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.805 -1.596 4.918 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.588 -2.742 2.665 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.856 -2.840 2.911 1.00 0.00 H new ATOM 0 HE ARG A 23 4.660 -0.481 2.526 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.000 -1.474 2.973 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.643 0.092 2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.441 1.448 1.897 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.179 1.763 1.850 1.00 0.00 H new ATOM 329 N GLY A 24 2.778 -4.099 4.638 1.00 0.00 N ATOM 330 CA GLY A 24 1.430 -3.563 4.977 1.00 0.00 C ATOM 331 C GLY A 24 1.390 -2.039 4.948 1.00 0.00 C ATOM 332 O GLY A 24 0.422 -1.469 5.413 1.00 0.00 O ATOM 0 H GLY A 24 2.875 -4.438 3.681 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.697 -3.957 4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.141 -3.913 5.968 1.00 0.00 H new ATOM 336 N LYS A 25 2.418 -1.423 4.410 1.00 0.00 N ATOM 337 CA LYS A 25 2.436 0.078 4.352 1.00 0.00 C ATOM 338 C LYS A 25 2.443 0.526 2.899 1.00 0.00 C ATOM 339 O LYS A 25 2.750 -0.243 2.010 1.00 0.00 O ATOM 340 CB LYS A 25 3.692 0.641 5.058 1.00 0.00 C ATOM 341 CG LYS A 25 3.745 0.219 6.551 1.00 0.00 C ATOM 342 CD LYS A 25 2.536 0.807 7.311 1.00 0.00 C ATOM 343 CE LYS A 25 2.585 0.393 8.784 1.00 0.00 C ATOM 344 NZ LYS A 25 1.415 0.973 9.503 1.00 0.00 N ATOM 0 H LYS A 25 3.236 -1.886 4.013 1.00 0.00 H new ATOM 0 HA LYS A 25 1.548 0.454 4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.587 0.286 4.547 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.694 1.729 4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.741 -0.868 6.630 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.673 0.568 7.003 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.541 1.894 7.231 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.608 0.458 6.858 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.575 -0.694 8.868 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.513 0.739 9.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.748 1.646 10.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.801 1.467 8.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.878 0.211 9.964 1.00 0.00 H new ATOM 358 N CYS A 26 2.100 1.770 2.710 1.00 0.00 N ATOM 359 CA CYS A 26 2.053 2.353 1.335 1.00 0.00 C ATOM 360 C CYS A 26 3.385 2.880 0.787 1.00 0.00 C ATOM 361 O CYS A 26 4.340 3.101 1.503 1.00 0.00 O ATOM 362 CB CYS A 26 1.016 3.458 1.363 1.00 0.00 C ATOM 363 SG CYS A 26 -0.660 2.936 1.774 1.00 0.00 S ATOM 0 H CYS A 26 1.847 2.417 3.457 1.00 0.00 H new ATOM 0 HA CYS A 26 1.798 1.546 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.331 4.211 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.999 3.941 0.386 1.00 0.00 H new HETATM 368 N NH2 A 27 3.469 3.092 -0.500 1.00 0.00 N TER 371 NH2 A 27