USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 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 21 HIS HE2 : A 21 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -126:sc= -0.417 (180deg=-2.37!) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= -0.0321 (180deg=-0.363) USER MOD Single : A 4 GLN : amide:sc= -1.07 K(o=-1.1,f=-5.5!) USER MOD Single : A 6 LYS NZ :NH3+ -145:sc= 0.237 (180deg=-0.339) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -3.21 X(o=-3.2,f=-3.1) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0546 (180deg=-0.412) USER MOD Single : A 13 SER OG : rot 180:sc= -0.142 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 17 HIS : no HD1:sc= -4.39! C(o=-4.4!,f=-5.2!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 154:sc= 0.949 USER MOD Single : A 22 THR OG1 : rot -84:sc= 0.269 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0407 USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= -0.0916 (180deg=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.067 11.925 -1.911 1.00 0.00 N ATOM 2 CA LYS A 1 -7.404 11.338 -3.110 1.00 0.00 C ATOM 3 C LYS A 1 -6.831 9.964 -2.685 1.00 0.00 C ATOM 4 O LYS A 1 -5.631 9.767 -2.663 1.00 0.00 O ATOM 5 CB LYS A 1 -6.273 12.292 -3.584 1.00 0.00 C ATOM 6 CG LYS A 1 -5.733 11.849 -4.962 1.00 0.00 C ATOM 7 CD LYS A 1 -4.530 12.745 -5.343 1.00 0.00 C ATOM 8 CE LYS A 1 -3.998 12.358 -6.738 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.038 12.588 -7.781 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.048 12.179 -2.146 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.065 11.229 -1.138 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.551 12.777 -1.611 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.102 11.209 -3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.652 13.312 -3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.464 12.297 -2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.428 10.803 -4.928 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.516 11.929 -5.716 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.832 13.792 -5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.738 12.638 -4.601 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.108 12.944 -6.969 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.699 11.310 -6.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.593 12.586 -8.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.751 11.832 -7.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.497 13.507 -7.617 1.00 0.00 H new ATOM 25 N PRO A 2 -7.707 9.041 -2.351 1.00 0.00 N ATOM 26 CA PRO A 2 -7.313 7.738 -1.752 1.00 0.00 C ATOM 27 C PRO A 2 -6.787 6.775 -2.820 1.00 0.00 C ATOM 28 O PRO A 2 -7.019 6.937 -4.004 1.00 0.00 O ATOM 29 CB PRO A 2 -8.588 7.259 -1.081 1.00 0.00 C ATOM 30 CG PRO A 2 -9.653 7.706 -2.122 1.00 0.00 C ATOM 31 CD PRO A 2 -9.190 9.136 -2.504 1.00 0.00 C ATOM 0 HA PRO A 2 -6.490 7.812 -1.041 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.592 6.180 -0.924 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.742 7.724 -0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.674 7.044 -2.988 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.657 7.707 -1.697 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.478 9.398 -3.522 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.619 9.892 -1.846 1.00 0.00 H new ATOM 39 N PHE A 3 -6.086 5.801 -2.316 1.00 0.00 N ATOM 40 CA PHE A 3 -5.472 4.734 -3.157 1.00 0.00 C ATOM 41 C PHE A 3 -5.972 3.405 -2.606 1.00 0.00 C ATOM 42 O PHE A 3 -6.320 3.344 -1.446 1.00 0.00 O ATOM 43 CB PHE A 3 -3.955 4.880 -3.033 1.00 0.00 C ATOM 44 CG PHE A 3 -3.506 6.101 -3.855 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.555 7.372 -3.313 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.057 5.938 -5.152 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.162 8.465 -4.056 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.664 7.029 -5.897 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.714 8.294 -5.350 1.00 0.00 C ATOM 0 H PHE A 3 -5.906 5.696 -1.318 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.736 4.798 -4.213 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.672 5.004 -1.988 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.458 3.979 -3.393 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.904 7.510 -2.300 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.014 4.949 -5.585 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.205 9.455 -3.625 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.316 6.893 -6.910 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.403 9.149 -5.933 1.00 0.00 H new ATOM 59 N GLN A 4 -5.999 2.392 -3.434 1.00 0.00 N ATOM 60 CA GLN A 4 -6.473 1.044 -2.986 1.00 0.00 C ATOM 61 C GLN A 4 -5.523 -0.032 -3.519 1.00 0.00 C ATOM 62 O GLN A 4 -5.010 0.103 -4.613 1.00 0.00 O ATOM 63 CB GLN A 4 -7.913 0.845 -3.528 1.00 0.00 C ATOM 64 CG GLN A 4 -8.500 -0.560 -3.205 1.00 0.00 C ATOM 65 CD GLN A 4 -8.792 -0.722 -1.705 1.00 0.00 C ATOM 66 OE1 GLN A 4 -7.916 -0.639 -0.871 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.016 -0.958 -1.321 1.00 0.00 N ATOM 0 H GLN A 4 -5.710 2.440 -4.411 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.483 0.969 -1.899 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.563 1.610 -3.103 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.911 0.992 -4.608 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.418 -0.710 -3.773 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.798 -1.330 -3.524 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.762 -1.030 -2.012 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.227 -1.070 -0.329 1.00 0.00 H new ATOM 76 N CYS A 5 -5.322 -1.068 -2.740 1.00 0.00 N ATOM 77 CA CYS A 5 -4.419 -2.173 -3.176 1.00 0.00 C ATOM 78 C CYS A 5 -5.343 -3.199 -3.835 1.00 0.00 C ATOM 79 O CYS A 5 -6.434 -3.444 -3.361 1.00 0.00 O ATOM 80 CB CYS A 5 -3.718 -2.740 -1.927 1.00 0.00 C ATOM 81 SG CYS A 5 -2.687 -4.215 -2.141 1.00 0.00 S ATOM 0 H CYS A 5 -5.746 -1.194 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.639 -1.864 -3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.094 -1.952 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.484 -2.970 -1.187 1.00 0.00 H new ATOM 86 N LYS A 6 -4.877 -3.777 -4.912 1.00 0.00 N ATOM 87 CA LYS A 6 -5.706 -4.792 -5.638 1.00 0.00 C ATOM 88 C LYS A 6 -5.148 -6.181 -5.330 1.00 0.00 C ATOM 89 O LYS A 6 -5.110 -7.057 -6.173 1.00 0.00 O ATOM 90 CB LYS A 6 -5.634 -4.488 -7.155 1.00 0.00 C ATOM 91 CG LYS A 6 -6.002 -3.013 -7.469 1.00 0.00 C ATOM 92 CD LYS A 6 -7.434 -2.675 -6.989 1.00 0.00 C ATOM 93 CE LYS A 6 -7.810 -1.251 -7.446 1.00 0.00 C ATOM 94 NZ LYS A 6 -6.871 -0.241 -6.879 1.00 0.00 N ATOM 0 H LYS A 6 -3.961 -3.592 -5.321 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.748 -4.754 -5.321 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.628 -4.696 -7.519 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.311 -5.153 -7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.288 -2.347 -6.985 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.925 -2.838 -8.542 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.144 -3.397 -7.393 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.491 -2.746 -5.903 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.792 -1.198 -8.535 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.828 -1.022 -7.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.389 0.636 -6.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.450 -0.612 -6.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.118 -0.042 -7.568 1.00 0.00 H new ATOM 108 N THR A 7 -4.732 -6.319 -4.098 1.00 0.00 N ATOM 109 CA THR A 7 -4.156 -7.602 -3.611 1.00 0.00 C ATOM 110 C THR A 7 -4.813 -7.971 -2.278 1.00 0.00 C ATOM 111 O THR A 7 -5.176 -9.114 -2.081 1.00 0.00 O ATOM 112 CB THR A 7 -2.633 -7.435 -3.435 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.180 -6.909 -4.675 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.953 -8.815 -3.328 1.00 0.00 C ATOM 0 H THR A 7 -4.769 -5.579 -3.397 1.00 0.00 H new ATOM 0 HA THR A 7 -4.343 -8.400 -4.330 1.00 0.00 H new ATOM 0 HB THR A 7 -2.415 -6.828 -2.556 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.210 -6.773 -4.638 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.878 -8.682 -3.204 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.354 -9.352 -2.469 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.146 -9.387 -4.236 1.00 0.00 H new ATOM 122 N CYS A 8 -4.949 -6.998 -1.405 1.00 0.00 N ATOM 123 CA CYS A 8 -5.579 -7.266 -0.074 1.00 0.00 C ATOM 124 C CYS A 8 -6.839 -6.420 0.082 1.00 0.00 C ATOM 125 O CYS A 8 -7.786 -6.858 0.704 1.00 0.00 O ATOM 126 CB CYS A 8 -4.569 -6.933 1.043 1.00 0.00 C ATOM 127 SG CYS A 8 -4.011 -5.220 1.194 1.00 0.00 S ATOM 0 H CYS A 8 -4.652 -6.034 -1.558 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.856 -8.318 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.014 -7.225 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.689 -7.560 0.897 1.00 0.00 H new ATOM 132 N GLN A 9 -6.763 -5.243 -0.491 1.00 0.00 N ATOM 133 CA GLN A 9 -7.839 -4.194 -0.515 1.00 0.00 C ATOM 134 C GLN A 9 -7.693 -3.307 0.713 1.00 0.00 C ATOM 135 O GLN A 9 -8.585 -3.133 1.521 1.00 0.00 O ATOM 136 CB GLN A 9 -9.289 -4.832 -0.561 1.00 0.00 C ATOM 137 CG GLN A 9 -9.571 -5.399 -1.980 1.00 0.00 C ATOM 138 CD GLN A 9 -8.561 -6.485 -2.395 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.586 -7.602 -1.921 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.652 -6.190 -3.280 1.00 0.00 N ATOM 0 H GLN A 9 -5.923 -4.944 -0.986 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.721 -3.602 -1.423 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.370 -5.627 0.181 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.035 -4.080 -0.305 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.578 -5.815 -2.007 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.542 -4.585 -2.705 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.620 -5.255 -3.686 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.972 -6.894 -3.567 1.00 0.00 H new ATOM 149 N ARG A 10 -6.505 -2.768 0.776 1.00 0.00 N ATOM 150 CA ARG A 10 -6.095 -1.849 1.877 1.00 0.00 C ATOM 151 C ARG A 10 -5.932 -0.516 1.165 1.00 0.00 C ATOM 152 O ARG A 10 -5.393 -0.480 0.075 1.00 0.00 O ATOM 153 CB ARG A 10 -4.771 -2.355 2.471 1.00 0.00 C ATOM 154 CG ARG A 10 -4.378 -1.488 3.681 1.00 0.00 C ATOM 155 CD ARG A 10 -3.165 -2.145 4.387 1.00 0.00 C ATOM 156 NE ARG A 10 -2.761 -1.387 5.617 1.00 0.00 N ATOM 157 CZ ARG A 10 -3.372 -0.293 5.995 1.00 0.00 C ATOM 158 NH1 ARG A 10 -3.000 0.844 5.478 1.00 0.00 N ATOM 159 NH2 ARG A 10 -4.330 -0.378 6.876 1.00 0.00 N ATOM 0 H ARG A 10 -5.775 -2.934 0.083 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.798 -1.780 2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.873 -3.397 2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.986 -2.319 1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.126 -0.478 3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.216 -1.401 4.372 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.413 -3.171 4.657 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.323 -2.192 3.696 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.984 -1.736 6.178 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.245 0.870 4.792 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.463 1.708 5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.592 -1.287 7.259 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.817 0.464 7.182 1.00 0.00 H new ATOM 173 N LYS A 11 -6.388 0.539 1.790 1.00 0.00 N ATOM 174 CA LYS A 11 -6.266 1.875 1.136 1.00 0.00 C ATOM 175 C LYS A 11 -5.124 2.702 1.724 1.00 0.00 C ATOM 176 O LYS A 11 -4.601 2.400 2.780 1.00 0.00 O ATOM 177 CB LYS A 11 -7.597 2.652 1.302 1.00 0.00 C ATOM 178 CG LYS A 11 -7.918 2.857 2.812 1.00 0.00 C ATOM 179 CD LYS A 11 -9.054 3.895 3.017 1.00 0.00 C ATOM 180 CE LYS A 11 -8.635 5.301 2.509 1.00 0.00 C ATOM 181 NZ LYS A 11 -7.354 5.732 3.142 1.00 0.00 N ATOM 0 H LYS A 11 -6.832 0.535 2.708 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.047 1.708 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.526 3.619 0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.408 2.105 0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.209 1.905 3.255 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.021 3.190 3.334 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.949 3.567 2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.312 3.950 4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.522 5.282 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.419 6.023 2.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.221 6.753 2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.385 5.530 4.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.562 5.214 2.711 1.00 0.00 H new ATOM 195 N PHE A 12 -4.789 3.728 0.986 1.00 0.00 N ATOM 196 CA PHE A 12 -3.692 4.657 1.381 1.00 0.00 C ATOM 197 C PHE A 12 -4.109 6.092 1.068 1.00 0.00 C ATOM 198 O PHE A 12 -5.203 6.332 0.599 1.00 0.00 O ATOM 199 CB PHE A 12 -2.428 4.220 0.596 1.00 0.00 C ATOM 200 CG PHE A 12 -2.129 2.778 1.035 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.434 2.544 2.206 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.581 1.698 0.290 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.194 1.255 2.626 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.341 0.410 0.711 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.649 0.189 1.880 1.00 0.00 C ATOM 0 H PHE A 12 -5.243 3.965 0.104 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.480 4.619 2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.600 4.272 -0.479 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.586 4.877 0.816 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.077 3.376 2.795 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.125 1.870 -0.627 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.648 1.079 3.541 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.695 -0.426 0.125 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.462 -0.821 2.213 1.00 0.00 H new ATOM 215 N SER A 13 -3.200 6.989 1.340 1.00 0.00 N ATOM 216 CA SER A 13 -3.427 8.445 1.103 1.00 0.00 C ATOM 217 C SER A 13 -2.640 8.872 -0.141 1.00 0.00 C ATOM 218 O SER A 13 -3.125 9.655 -0.936 1.00 0.00 O ATOM 219 CB SER A 13 -2.950 9.220 2.342 1.00 0.00 C ATOM 220 OG SER A 13 -1.573 8.901 2.485 1.00 0.00 O ATOM 0 H SER A 13 -2.283 6.767 1.728 1.00 0.00 H new ATOM 0 HA SER A 13 -4.484 8.654 0.937 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.092 10.293 2.212 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.514 8.928 3.228 1.00 0.00 H new ATOM 0 HG SER A 13 -1.208 9.370 3.264 1.00 0.00 H new ATOM 226 N ARG A 14 -1.449 8.335 -0.261 1.00 0.00 N ATOM 227 CA ARG A 14 -0.567 8.658 -1.425 1.00 0.00 C ATOM 228 C ARG A 14 -0.430 7.457 -2.374 1.00 0.00 C ATOM 229 O ARG A 14 -1.019 6.412 -2.173 1.00 0.00 O ATOM 230 CB ARG A 14 0.840 9.049 -0.927 1.00 0.00 C ATOM 231 CG ARG A 14 0.816 10.351 -0.113 1.00 0.00 C ATOM 232 CD ARG A 14 2.283 10.742 0.181 1.00 0.00 C ATOM 233 NE ARG A 14 2.319 12.120 0.751 1.00 0.00 N ATOM 234 CZ ARG A 14 2.845 12.326 1.930 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.307 11.755 2.973 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.892 13.099 2.029 1.00 0.00 N ATOM 0 H ARG A 14 -1.047 7.678 0.408 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.025 9.487 -1.964 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.245 8.244 -0.313 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.508 9.166 -1.780 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.312 11.142 -0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.263 10.212 0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.727 10.034 0.881 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.874 10.699 -0.734 1.00 0.00 H new ATOM 0 HE ARG A 14 1.933 12.901 0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.488 11.158 2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.706 11.906 3.900 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.287 13.532 1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.315 13.270 2.941 1.00 0.00 H new ATOM 250 N SER A 15 0.372 7.675 -3.385 1.00 0.00 N ATOM 251 CA SER A 15 0.653 6.651 -4.434 1.00 0.00 C ATOM 252 C SER A 15 1.969 5.939 -4.112 1.00 0.00 C ATOM 253 O SER A 15 2.119 4.778 -4.435 1.00 0.00 O ATOM 254 CB SER A 15 0.748 7.351 -5.794 1.00 0.00 C ATOM 255 OG SER A 15 1.724 8.375 -5.645 1.00 0.00 O ATOM 0 H SER A 15 0.862 8.558 -3.530 1.00 0.00 H new ATOM 0 HA SER A 15 -0.147 5.912 -4.462 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.038 6.648 -6.575 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.215 7.770 -6.084 1.00 0.00 H new ATOM 0 HG SER A 15 1.826 8.856 -6.493 1.00 0.00 H new ATOM 261 N ASP A 16 2.876 6.645 -3.475 1.00 0.00 N ATOM 262 CA ASP A 16 4.197 6.038 -3.112 1.00 0.00 C ATOM 263 C ASP A 16 4.062 5.363 -1.731 1.00 0.00 C ATOM 264 O ASP A 16 5.029 5.101 -1.041 1.00 0.00 O ATOM 265 CB ASP A 16 5.273 7.150 -3.065 1.00 0.00 C ATOM 266 CG ASP A 16 4.964 8.153 -1.935 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.966 8.841 -2.065 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.743 8.176 -0.997 1.00 0.00 O ATOM 0 H ASP A 16 2.757 7.617 -3.191 1.00 0.00 H new ATOM 0 HA ASP A 16 4.494 5.295 -3.852 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.256 6.707 -2.907 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.308 7.671 -4.022 1.00 0.00 H new ATOM 273 N HIS A 17 2.821 5.117 -1.403 1.00 0.00 N ATOM 274 CA HIS A 17 2.386 4.465 -0.137 1.00 0.00 C ATOM 275 C HIS A 17 1.654 3.191 -0.587 1.00 0.00 C ATOM 276 O HIS A 17 1.558 2.231 0.149 1.00 0.00 O ATOM 277 CB HIS A 17 1.394 5.353 0.649 1.00 0.00 C ATOM 278 CG HIS A 17 2.073 6.577 1.289 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.487 7.370 2.127 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.350 7.108 1.171 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.306 8.299 2.502 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.476 8.174 1.933 1.00 0.00 N ATOM 0 H HIS A 17 2.039 5.362 -2.010 1.00 0.00 H new ATOM 0 HA HIS A 17 3.237 4.276 0.517 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.604 5.690 -0.022 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.918 4.758 1.428 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.130 6.704 0.543 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.053 9.083 3.201 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.298 8.766 2.052 1.00 0.00 H new ATOM 290 N LEU A 18 1.164 3.250 -1.804 1.00 0.00 N ATOM 291 CA LEU A 18 0.420 2.115 -2.420 1.00 0.00 C ATOM 292 C LEU A 18 1.379 1.236 -3.241 1.00 0.00 C ATOM 293 O LEU A 18 1.443 0.047 -3.010 1.00 0.00 O ATOM 294 CB LEU A 18 -0.681 2.682 -3.337 1.00 0.00 C ATOM 295 CG LEU A 18 -1.445 1.517 -4.029 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.369 0.816 -3.032 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.245 2.062 -5.235 1.00 0.00 C ATOM 0 H LEU A 18 1.255 4.066 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.027 1.504 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.375 3.288 -2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.239 3.336 -4.089 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.725 0.783 -4.391 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.896 0.004 -3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.778 0.413 -2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.093 1.531 -2.642 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.779 1.243 -5.717 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.961 2.808 -4.890 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.560 2.519 -5.949 1.00 0.00 H new ATOM 309 N LYS A 19 2.111 1.808 -4.169 1.00 0.00 N ATOM 310 CA LYS A 19 3.055 0.970 -4.989 1.00 0.00 C ATOM 311 C LYS A 19 4.260 0.524 -4.148 1.00 0.00 C ATOM 312 O LYS A 19 5.132 -0.180 -4.613 1.00 0.00 O ATOM 313 CB LYS A 19 3.505 1.806 -6.221 1.00 0.00 C ATOM 314 CG LYS A 19 4.433 3.006 -5.867 1.00 0.00 C ATOM 315 CD LYS A 19 5.923 2.573 -5.849 1.00 0.00 C ATOM 316 CE LYS A 19 6.825 3.806 -5.679 1.00 0.00 C ATOM 317 NZ LYS A 19 8.255 3.384 -5.677 1.00 0.00 N ATOM 0 H LYS A 19 2.099 2.803 -4.394 1.00 0.00 H new ATOM 0 HA LYS A 19 2.552 0.064 -5.327 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.025 1.152 -6.921 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.620 2.183 -6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.292 3.806 -6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.156 3.409 -4.893 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.096 1.870 -5.034 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.171 2.055 -6.775 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.646 4.514 -6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.585 4.319 -4.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.863 4.220 -5.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.421 2.724 -4.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.479 2.914 -6.577 1.00 0.00 H new ATOM 331 N THR A 20 4.245 0.961 -2.918 1.00 0.00 N ATOM 332 CA THR A 20 5.312 0.650 -1.926 1.00 0.00 C ATOM 333 C THR A 20 4.705 -0.402 -0.997 1.00 0.00 C ATOM 334 O THR A 20 5.392 -1.297 -0.547 1.00 0.00 O ATOM 335 CB THR A 20 5.660 1.940 -1.168 1.00 0.00 C ATOM 336 OG1 THR A 20 6.120 2.840 -2.170 1.00 0.00 O ATOM 337 CG2 THR A 20 6.877 1.732 -0.254 1.00 0.00 C ATOM 0 H THR A 20 3.500 1.549 -2.545 1.00 0.00 H new ATOM 0 HA THR A 20 6.231 0.276 -2.377 1.00 0.00 H new ATOM 0 HB THR A 20 4.800 2.271 -0.585 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.966 3.762 -1.877 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.101 2.661 0.270 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.657 0.949 0.472 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.737 1.438 -0.855 1.00 0.00 H new ATOM 345 N HIS A 21 3.427 -0.258 -0.741 1.00 0.00 N ATOM 346 CA HIS A 21 2.720 -1.222 0.145 1.00 0.00 C ATOM 347 C HIS A 21 2.596 -2.571 -0.588 1.00 0.00 C ATOM 348 O HIS A 21 2.991 -3.575 -0.041 1.00 0.00 O ATOM 349 CB HIS A 21 1.309 -0.685 0.488 1.00 0.00 C ATOM 350 CG HIS A 21 0.442 -1.877 0.892 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.381 -2.433 2.060 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.412 -2.615 0.102 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.437 -3.437 2.016 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.944 -3.577 0.817 1.00 0.00 N ATOM 0 H HIS A 21 2.844 0.492 -1.112 1.00 0.00 H new ATOM 0 HA HIS A 21 3.282 -1.351 1.070 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.363 0.041 1.300 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.876 -0.171 -0.371 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.896 -2.128 2.886 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.612 -2.430 -0.943 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.670 -4.074 2.857 1.00 0.00 H new ATOM 362 N THR A 22 2.056 -2.557 -1.787 1.00 0.00 N ATOM 363 CA THR A 22 1.861 -3.767 -2.628 1.00 0.00 C ATOM 364 C THR A 22 3.030 -4.724 -2.489 1.00 0.00 C ATOM 365 O THR A 22 2.853 -5.911 -2.330 1.00 0.00 O ATOM 366 CB THR A 22 1.704 -3.313 -4.079 1.00 0.00 C ATOM 367 OG1 THR A 22 2.697 -2.315 -4.278 1.00 0.00 O ATOM 368 CG2 THR A 22 0.344 -2.649 -4.360 1.00 0.00 C ATOM 0 H THR A 22 1.727 -1.700 -2.233 1.00 0.00 H new ATOM 0 HA THR A 22 0.969 -4.303 -2.302 1.00 0.00 H new ATOM 0 HB THR A 22 1.790 -4.182 -4.731 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.359 -1.450 -3.966 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.295 -2.349 -5.407 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.457 -3.357 -4.147 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.230 -1.770 -3.725 1.00 0.00 H new ATOM 376 N ARG A 23 4.191 -4.131 -2.564 1.00 0.00 N ATOM 377 CA ARG A 23 5.483 -4.860 -2.454 1.00 0.00 C ATOM 378 C ARG A 23 5.570 -5.935 -1.340 1.00 0.00 C ATOM 379 O ARG A 23 6.386 -6.832 -1.420 1.00 0.00 O ATOM 380 CB ARG A 23 6.623 -3.834 -2.237 1.00 0.00 C ATOM 381 CG ARG A 23 6.631 -2.736 -3.340 1.00 0.00 C ATOM 382 CD ARG A 23 6.767 -3.355 -4.748 1.00 0.00 C ATOM 383 NE ARG A 23 6.916 -2.244 -5.741 1.00 0.00 N ATOM 384 CZ ARG A 23 6.035 -2.033 -6.690 1.00 0.00 C ATOM 385 NH1 ARG A 23 5.307 -3.011 -7.157 1.00 0.00 N ATOM 386 NH2 ARG A 23 5.914 -0.818 -7.148 1.00 0.00 N ATOM 0 H ARG A 23 4.297 -3.126 -2.703 1.00 0.00 H new ATOM 0 HA ARG A 23 5.574 -5.409 -3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.509 -3.366 -1.259 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.582 -4.352 -2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.711 -2.154 -3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.456 -2.046 -3.163 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.631 -4.018 -4.789 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.890 -3.959 -4.983 1.00 0.00 H new ATOM 0 HE ARG A 23 7.729 -1.631 -5.677 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.419 -3.954 -6.784 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.626 -2.832 -7.895 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.494 -0.070 -6.768 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.239 -0.616 -7.886 1.00 0.00 H new ATOM 400 N THR A 24 4.722 -5.826 -0.348 1.00 0.00 N ATOM 401 CA THR A 24 4.706 -6.791 0.796 1.00 0.00 C ATOM 402 C THR A 24 4.105 -8.140 0.380 1.00 0.00 C ATOM 403 O THR A 24 4.367 -9.140 1.014 1.00 0.00 O ATOM 404 CB THR A 24 3.883 -6.154 1.951 1.00 0.00 C ATOM 405 OG1 THR A 24 4.028 -7.052 3.044 1.00 0.00 O ATOM 406 CG2 THR A 24 2.357 -6.149 1.657 1.00 0.00 C ATOM 0 H THR A 24 4.021 -5.088 -0.282 1.00 0.00 H new ATOM 0 HA THR A 24 5.727 -6.987 1.124 1.00 0.00 H new ATOM 0 HB THR A 24 4.228 -5.133 2.112 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.531 -6.710 3.816 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.827 -5.694 2.494 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.163 -5.577 0.750 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.009 -7.173 1.521 1.00 0.00 H new ATOM 414 N HIS A 25 3.334 -8.126 -0.674 1.00 0.00 N ATOM 415 CA HIS A 25 2.695 -9.371 -1.184 1.00 0.00 C ATOM 416 C HIS A 25 3.592 -9.828 -2.352 1.00 0.00 C ATOM 417 O HIS A 25 3.138 -10.511 -3.251 1.00 0.00 O ATOM 418 CB HIS A 25 1.282 -9.084 -1.750 1.00 0.00 C ATOM 419 CG HIS A 25 0.355 -8.227 -0.871 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.073 -8.536 0.307 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.231 -6.994 -1.136 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.855 -7.600 0.749 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.982 -6.622 -0.118 1.00 0.00 N ATOM 0 H HIS A 25 3.117 -7.287 -1.212 1.00 0.00 H new ATOM 0 HA HIS A 25 2.595 -10.110 -0.389 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.394 -8.587 -2.714 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.789 -10.038 -1.938 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.167 -9.388 0.814 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.091 -6.424 -2.043 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.342 -7.622 1.713 1.00 0.00 H new ATOM 431 N THR A 26 4.843 -9.432 -2.299 1.00 0.00 N ATOM 432 CA THR A 26 5.804 -9.807 -3.376 1.00 0.00 C ATOM 433 C THR A 26 7.173 -10.236 -2.868 1.00 0.00 C ATOM 434 O THR A 26 7.645 -11.313 -3.178 1.00 0.00 O ATOM 435 CB THR A 26 5.945 -8.590 -4.335 1.00 0.00 C ATOM 436 OG1 THR A 26 4.615 -8.282 -4.740 1.00 0.00 O ATOM 437 CG2 THR A 26 6.674 -8.963 -5.642 1.00 0.00 C ATOM 0 H THR A 26 5.237 -8.862 -1.550 1.00 0.00 H new ATOM 0 HA THR A 26 5.402 -10.682 -3.887 1.00 0.00 H new ATOM 0 HB THR A 26 6.489 -7.794 -3.827 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.628 -7.516 -5.351 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.749 -8.083 -6.281 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.674 -9.329 -5.409 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.115 -9.741 -6.161 1.00 0.00 H new ATOM 445 N GLY A 27 7.756 -9.363 -2.095 1.00 0.00 N ATOM 446 CA GLY A 27 9.112 -9.633 -1.523 1.00 0.00 C ATOM 447 C GLY A 27 9.137 -9.609 -0.003 1.00 0.00 C ATOM 448 O GLY A 27 10.176 -9.354 0.576 1.00 0.00 O ATOM 0 H GLY A 27 7.350 -8.465 -1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.458 -10.606 -1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.814 -8.891 -1.903 1.00 0.00 H new ATOM 452 N GLU A 28 8.006 -9.873 0.601 1.00 0.00 N ATOM 453 CA GLU A 28 7.964 -9.873 2.101 1.00 0.00 C ATOM 454 C GLU A 28 7.293 -11.159 2.574 1.00 0.00 C ATOM 455 O GLU A 28 7.938 -12.036 3.113 1.00 0.00 O ATOM 456 CB GLU A 28 7.182 -8.625 2.594 1.00 0.00 C ATOM 457 CG GLU A 28 7.393 -8.452 4.116 1.00 0.00 C ATOM 458 CD GLU A 28 6.429 -7.380 4.655 1.00 0.00 C ATOM 459 OE1 GLU A 28 6.581 -6.242 4.236 1.00 0.00 O ATOM 460 OE2 GLU A 28 5.591 -7.760 5.457 1.00 0.00 O ATOM 0 H GLU A 28 7.124 -10.085 0.134 1.00 0.00 H new ATOM 0 HA GLU A 28 8.973 -9.830 2.511 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.525 -7.736 2.065 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.120 -8.737 2.374 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.221 -9.399 4.627 1.00 0.00 H new ATOM 0 HG3 GLU A 28 8.424 -8.163 4.319 1.00 0.00 H new ATOM 467 N LYS A 29 6.010 -11.217 2.346 1.00 0.00 N ATOM 468 CA LYS A 29 5.176 -12.391 2.732 1.00 0.00 C ATOM 469 C LYS A 29 4.397 -12.852 1.495 1.00 0.00 C ATOM 470 O LYS A 29 3.891 -12.064 0.719 1.00 0.00 O ATOM 471 CB LYS A 29 4.205 -11.971 3.856 1.00 0.00 C ATOM 472 CG LYS A 29 4.969 -11.452 5.105 1.00 0.00 C ATOM 473 CD LYS A 29 5.826 -12.584 5.741 1.00 0.00 C ATOM 474 CE LYS A 29 6.509 -12.082 7.030 1.00 0.00 C ATOM 475 NZ LYS A 29 5.490 -11.624 8.019 1.00 0.00 N ATOM 0 H LYS A 29 5.486 -10.470 1.890 1.00 0.00 H new ATOM 0 HA LYS A 29 5.799 -13.208 3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.536 -11.193 3.488 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.582 -12.821 4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.612 -10.618 4.823 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.258 -11.072 5.839 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.195 -13.443 5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.580 -12.921 5.030 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.112 -12.880 7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.188 -11.263 6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.915 -11.597 8.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.158 -10.673 7.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.685 -12.283 8.019 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.093 -4.950 -0.039 1.00 0.00 ZN