USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=13 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 Set 1.1: A 19 LYS NZ :NH3+ 134:sc=0.000872 (180deg=-0.185) USER MOD Set 1.2: A 20 THR OG1 : rot 98:sc= 0.68 USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0.0446 USER MOD Set 2.2: A 17 HIS : no HE2:sc= -2.35 K(o=-2.3,f=-4.1) USER MOD Single : A 1 LYS N :NH3+ -111:sc= -1.28 (180deg=-4.01!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.54 F(o=-6.1!,f=-1.5) USER MOD Single : A 6 LYS NZ :NH3+ -114:sc= 0.26 (180deg=-0.165) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -2.61 X(o=-2.6,f=-2.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0285 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 24 THR OG1 : rot -32:sc= 0.183 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -162:sc= -0.0722 (180deg=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.462 11.776 -2.280 1.00 0.00 N ATOM 2 CA LYS A 1 -8.290 11.278 -3.060 1.00 0.00 C ATOM 3 C LYS A 1 -7.633 10.089 -2.303 1.00 0.00 C ATOM 4 O LYS A 1 -6.522 10.203 -1.813 1.00 0.00 O ATOM 5 CB LYS A 1 -7.284 12.443 -3.236 1.00 0.00 C ATOM 6 CG LYS A 1 -6.078 12.007 -4.122 1.00 0.00 C ATOM 7 CD LYS A 1 -4.851 12.924 -3.885 1.00 0.00 C ATOM 8 CE LYS A 1 -4.341 12.762 -2.432 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.042 13.470 -2.247 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.340 11.550 -2.790 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.477 11.319 -1.346 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.387 12.806 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.605 10.926 -4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.786 13.296 -3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.924 12.769 -2.260 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.813 10.974 -3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.364 12.041 -5.173 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.057 12.672 -4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.122 13.963 -4.070 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.080 13.159 -1.736 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.220 11.704 -2.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.717 13.349 -1.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.334 13.073 -2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.167 14.483 -2.448 1.00 0.00 H new ATOM 25 N PRO A 2 -8.329 8.978 -2.214 1.00 0.00 N ATOM 26 CA PRO A 2 -7.766 7.709 -1.682 1.00 0.00 C ATOM 27 C PRO A 2 -7.231 6.803 -2.803 1.00 0.00 C ATOM 28 O PRO A 2 -7.578 6.940 -3.961 1.00 0.00 O ATOM 29 CB PRO A 2 -8.937 7.130 -0.936 1.00 0.00 C ATOM 30 CG PRO A 2 -10.110 7.418 -1.936 1.00 0.00 C ATOM 31 CD PRO A 2 -9.768 8.800 -2.576 1.00 0.00 C ATOM 0 HA PRO A 2 -6.892 7.839 -1.044 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.815 6.064 -0.742 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.090 7.614 0.028 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.181 6.639 -2.695 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.070 7.449 -1.420 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.917 8.795 -3.656 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.390 9.599 -2.172 1.00 0.00 H new ATOM 39 N PHE A 3 -6.391 5.902 -2.372 1.00 0.00 N ATOM 40 CA PHE A 3 -5.736 4.896 -3.268 1.00 0.00 C ATOM 41 C PHE A 3 -6.163 3.530 -2.732 1.00 0.00 C ATOM 42 O PHE A 3 -6.515 3.431 -1.573 1.00 0.00 O ATOM 43 CB PHE A 3 -4.219 5.070 -3.178 1.00 0.00 C ATOM 44 CG PHE A 3 -3.795 6.317 -3.964 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.894 7.578 -3.403 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.310 6.187 -5.251 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.515 8.692 -4.122 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.930 7.299 -5.969 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.033 8.553 -5.406 1.00 0.00 C ATOM 0 H PHE A 3 -6.119 5.817 -1.393 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.022 5.009 -4.314 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.915 5.165 -2.135 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.718 4.188 -3.577 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.270 7.690 -2.397 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.228 5.207 -5.697 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.596 9.674 -3.679 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.551 7.188 -6.974 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.737 9.425 -5.970 1.00 0.00 H new ATOM 59 N GLN A 4 -6.122 2.522 -3.564 1.00 0.00 N ATOM 60 CA GLN A 4 -6.530 1.155 -3.109 1.00 0.00 C ATOM 61 C GLN A 4 -5.558 0.066 -3.587 1.00 0.00 C ATOM 62 O GLN A 4 -4.977 0.186 -4.648 1.00 0.00 O ATOM 63 CB GLN A 4 -7.963 0.924 -3.663 1.00 0.00 C ATOM 64 CG GLN A 4 -8.616 -0.364 -3.146 1.00 0.00 C ATOM 65 CD GLN A 4 -8.799 -0.280 -1.632 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.220 -1.184 -0.902 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.458 0.593 -1.103 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.824 2.584 -4.538 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.511 1.093 -2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.590 1.774 -3.393 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.923 0.890 -4.752 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.581 -0.513 -3.630 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.996 -1.224 -3.399 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.914 1.305 -1.674 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.555 0.614 -0.088 1.00 0.00 H new ATOM 76 N CYS A 5 -5.411 -0.968 -2.790 1.00 0.00 N ATOM 77 CA CYS A 5 -4.505 -2.097 -3.153 1.00 0.00 C ATOM 78 C CYS A 5 -5.486 -3.124 -3.702 1.00 0.00 C ATOM 79 O CYS A 5 -6.509 -3.355 -3.088 1.00 0.00 O ATOM 80 CB CYS A 5 -3.811 -2.665 -1.924 1.00 0.00 C ATOM 81 SG CYS A 5 -2.905 -4.201 -2.229 1.00 0.00 S ATOM 0 H CYS A 5 -5.887 -1.075 -1.894 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.712 -1.806 -3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.119 -1.919 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.557 -2.844 -1.149 1.00 0.00 H new ATOM 86 N LYS A 6 -5.157 -3.702 -4.827 1.00 0.00 N ATOM 87 CA LYS A 6 -6.073 -4.715 -5.433 1.00 0.00 C ATOM 88 C LYS A 6 -5.481 -6.107 -5.230 1.00 0.00 C ATOM 89 O LYS A 6 -5.599 -6.985 -6.064 1.00 0.00 O ATOM 90 CB LYS A 6 -6.244 -4.390 -6.948 1.00 0.00 C ATOM 91 CG LYS A 6 -6.956 -3.014 -7.178 1.00 0.00 C ATOM 92 CD LYS A 6 -6.053 -1.781 -6.888 1.00 0.00 C ATOM 93 CE LYS A 6 -4.892 -1.679 -7.897 1.00 0.00 C ATOM 94 NZ LYS A 6 -3.911 -0.659 -7.429 1.00 0.00 N ATOM 0 H LYS A 6 -4.301 -3.519 -5.350 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.053 -4.687 -4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.266 -4.376 -7.428 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.822 -5.181 -7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.303 -2.963 -8.210 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.840 -2.962 -6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.653 -0.872 -6.929 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.652 -1.852 -5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.403 -2.647 -8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.274 -1.406 -8.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.903 0.144 -8.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.182 -0.325 -6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.962 -1.083 -7.388 1.00 0.00 H new ATOM 108 N THR A 7 -4.851 -6.237 -4.091 1.00 0.00 N ATOM 109 CA THR A 7 -4.207 -7.514 -3.694 1.00 0.00 C ATOM 110 C THR A 7 -4.812 -7.911 -2.345 1.00 0.00 C ATOM 111 O THR A 7 -5.090 -9.074 -2.130 1.00 0.00 O ATOM 112 CB THR A 7 -2.689 -7.306 -3.562 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.292 -6.693 -4.781 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.970 -8.669 -3.578 1.00 0.00 C ATOM 0 H THR A 7 -4.757 -5.488 -3.405 1.00 0.00 H new ATOM 0 HA THR A 7 -4.375 -8.295 -4.436 1.00 0.00 H new ATOM 0 HB THR A 7 -2.460 -6.747 -2.655 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.326 -6.528 -4.765 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.895 -8.514 -3.484 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.323 -9.277 -2.745 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.182 -9.181 -4.516 1.00 0.00 H new ATOM 122 N CYS A 8 -4.999 -6.938 -1.476 1.00 0.00 N ATOM 123 CA CYS A 8 -5.585 -7.241 -0.127 1.00 0.00 C ATOM 124 C CYS A 8 -6.745 -6.299 0.196 1.00 0.00 C ATOM 125 O CYS A 8 -7.451 -6.510 1.163 1.00 0.00 O ATOM 126 CB CYS A 8 -4.496 -7.094 0.935 1.00 0.00 C ATOM 127 SG CYS A 8 -3.871 -5.423 1.223 1.00 0.00 S ATOM 0 H CYS A 8 -4.773 -5.957 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.969 -8.261 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.884 -7.480 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.656 -7.728 0.652 1.00 0.00 H new ATOM 132 N GLN A 9 -6.890 -5.289 -0.626 1.00 0.00 N ATOM 133 CA GLN A 9 -7.962 -4.261 -0.479 1.00 0.00 C ATOM 134 C GLN A 9 -7.737 -3.407 0.775 1.00 0.00 C ATOM 135 O GLN A 9 -8.534 -3.351 1.691 1.00 0.00 O ATOM 136 CB GLN A 9 -9.376 -4.949 -0.426 1.00 0.00 C ATOM 137 CG GLN A 9 -9.766 -5.528 -1.816 1.00 0.00 C ATOM 138 CD GLN A 9 -8.784 -6.616 -2.295 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.561 -7.610 -1.631 1.00 0.00 O ATOM 140 NE2 GLN A 9 -8.179 -6.468 -3.442 1.00 0.00 N ATOM 0 H GLN A 9 -6.280 -5.131 -1.428 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.923 -3.604 -1.348 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.368 -5.748 0.316 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.125 -4.225 -0.106 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.771 -5.947 -1.763 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.795 -4.721 -2.548 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.357 -5.639 -4.009 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.528 -7.181 -3.771 1.00 0.00 H new ATOM 149 N ARG A 10 -6.600 -2.757 0.736 1.00 0.00 N ATOM 150 CA ARG A 10 -6.148 -1.849 1.835 1.00 0.00 C ATOM 151 C ARG A 10 -6.111 -0.491 1.132 1.00 0.00 C ATOM 152 O ARG A 10 -5.776 -0.442 -0.035 1.00 0.00 O ATOM 153 CB ARG A 10 -4.755 -2.299 2.306 1.00 0.00 C ATOM 154 CG ARG A 10 -4.373 -1.578 3.619 1.00 0.00 C ATOM 155 CD ARG A 10 -3.018 -2.129 4.100 1.00 0.00 C ATOM 156 NE ARG A 10 -2.672 -1.504 5.413 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.460 -2.263 6.455 1.00 0.00 C ATOM 158 NH1 ARG A 10 -1.376 -2.989 6.503 1.00 0.00 N ATOM 159 NH2 ARG A 10 -3.341 -2.273 7.417 1.00 0.00 N ATOM 0 H ARG A 10 -5.943 -2.822 -0.042 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.777 -1.837 2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.747 -3.378 2.460 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.015 -2.082 1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.309 -0.502 3.456 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.139 -1.740 4.377 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.068 -3.213 4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.242 -1.913 3.365 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.602 -0.490 5.495 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.708 -2.959 5.733 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.198 -3.586 7.310 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.178 -1.695 7.348 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.193 -2.859 8.238 1.00 0.00 H new ATOM 173 N LYS A 11 -6.438 0.566 1.828 1.00 0.00 N ATOM 174 CA LYS A 11 -6.422 1.912 1.168 1.00 0.00 C ATOM 175 C LYS A 11 -5.250 2.769 1.650 1.00 0.00 C ATOM 176 O LYS A 11 -4.661 2.495 2.678 1.00 0.00 O ATOM 177 CB LYS A 11 -7.774 2.610 1.471 1.00 0.00 C ATOM 178 CG LYS A 11 -7.975 2.754 3.001 1.00 0.00 C ATOM 179 CD LYS A 11 -9.368 3.343 3.294 1.00 0.00 C ATOM 180 CE LYS A 11 -9.531 3.502 4.817 1.00 0.00 C ATOM 181 NZ LYS A 11 -10.872 4.066 5.136 1.00 0.00 N ATOM 0 H LYS A 11 -6.712 0.561 2.810 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.291 1.785 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.797 3.593 1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.593 2.032 1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.873 1.782 3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.202 3.399 3.419 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.481 4.308 2.800 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.145 2.689 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.410 2.535 5.306 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.751 4.156 5.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.969 4.168 6.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.973 4.997 4.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.611 3.427 4.780 1.00 0.00 H new ATOM 195 N PHE A 12 -4.960 3.786 0.875 1.00 0.00 N ATOM 196 CA PHE A 12 -3.837 4.720 1.201 1.00 0.00 C ATOM 197 C PHE A 12 -4.235 6.157 0.871 1.00 0.00 C ATOM 198 O PHE A 12 -5.328 6.410 0.401 1.00 0.00 O ATOM 199 CB PHE A 12 -2.598 4.270 0.384 1.00 0.00 C ATOM 200 CG PHE A 12 -2.292 2.817 0.774 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.542 2.542 1.901 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.792 1.768 0.020 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.297 1.237 2.268 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.546 0.462 0.390 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.801 0.204 1.513 1.00 0.00 C ATOM 0 H PHE A 12 -5.462 4.012 0.016 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.602 4.690 2.265 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.795 4.347 -0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.744 4.912 0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.147 3.352 2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.378 1.974 -0.863 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.709 1.025 3.149 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.938 -0.353 -0.201 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.609 -0.818 1.806 1.00 0.00 H new ATOM 215 N SER A 13 -3.310 7.044 1.123 1.00 0.00 N ATOM 216 CA SER A 13 -3.509 8.500 0.866 1.00 0.00 C ATOM 217 C SER A 13 -2.770 8.889 -0.421 1.00 0.00 C ATOM 218 O SER A 13 -3.247 9.711 -1.179 1.00 0.00 O ATOM 219 CB SER A 13 -2.958 9.289 2.067 1.00 0.00 C ATOM 220 OG SER A 13 -1.600 8.886 2.182 1.00 0.00 O ATOM 0 H SER A 13 -2.395 6.811 1.509 1.00 0.00 H new ATOM 0 HA SER A 13 -4.568 8.728 0.742 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.038 10.364 1.903 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.515 9.063 2.976 1.00 0.00 H new ATOM 0 HG SER A 13 -1.182 9.355 2.934 1.00 0.00 H new ATOM 226 N ARG A 14 -1.626 8.281 -0.616 1.00 0.00 N ATOM 227 CA ARG A 14 -0.789 8.553 -1.826 1.00 0.00 C ATOM 228 C ARG A 14 -0.565 7.275 -2.651 1.00 0.00 C ATOM 229 O ARG A 14 -1.071 6.215 -2.336 1.00 0.00 O ATOM 230 CB ARG A 14 0.563 9.125 -1.373 1.00 0.00 C ATOM 231 CG ARG A 14 0.379 10.471 -0.689 1.00 0.00 C ATOM 232 CD ARG A 14 1.795 10.989 -0.335 1.00 0.00 C ATOM 233 NE ARG A 14 1.825 12.482 -0.258 1.00 0.00 N ATOM 234 CZ ARG A 14 0.738 13.210 -0.185 1.00 0.00 C ATOM 235 NH1 ARG A 14 0.200 13.415 0.984 1.00 0.00 N ATOM 236 NH2 ARG A 14 0.227 13.705 -1.279 1.00 0.00 N ATOM 0 H ARG A 14 -1.229 7.594 0.025 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.311 9.270 -2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.047 8.428 -0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.222 9.237 -2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.136 11.172 -1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.231 10.369 0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.111 10.567 0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.508 10.647 -1.086 1.00 0.00 H new ATOM 0 HE ARG A 14 2.729 12.953 -0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.625 13.012 1.819 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.646 13.979 1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.673 13.524 -2.178 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.619 14.273 -1.235 1.00 0.00 H new ATOM 250 N SER A 15 0.215 7.432 -3.692 1.00 0.00 N ATOM 251 CA SER A 15 0.536 6.297 -4.609 1.00 0.00 C ATOM 252 C SER A 15 1.902 5.713 -4.240 1.00 0.00 C ATOM 253 O SER A 15 2.082 4.513 -4.306 1.00 0.00 O ATOM 254 CB SER A 15 0.532 6.830 -6.055 1.00 0.00 C ATOM 255 OG SER A 15 1.582 7.785 -6.144 1.00 0.00 O ATOM 0 H SER A 15 0.651 8.318 -3.949 1.00 0.00 H new ATOM 0 HA SER A 15 -0.205 5.503 -4.517 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.686 6.019 -6.766 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.428 7.287 -6.296 1.00 0.00 H new ATOM 0 HG SER A 15 1.616 8.150 -7.053 1.00 0.00 H new ATOM 261 N ASP A 16 2.830 6.559 -3.853 1.00 0.00 N ATOM 262 CA ASP A 16 4.189 6.063 -3.474 1.00 0.00 C ATOM 263 C ASP A 16 3.952 5.128 -2.287 1.00 0.00 C ATOM 264 O ASP A 16 4.690 4.186 -2.077 1.00 0.00 O ATOM 265 CB ASP A 16 5.101 7.259 -3.073 1.00 0.00 C ATOM 266 CG ASP A 16 4.607 7.961 -1.791 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.465 8.387 -1.791 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.408 8.034 -0.874 1.00 0.00 O ATOM 0 H ASP A 16 2.703 7.569 -3.784 1.00 0.00 H new ATOM 0 HA ASP A 16 4.691 5.549 -4.294 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.120 6.902 -2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.134 7.979 -3.890 1.00 0.00 H new ATOM 273 N HIS A 17 2.903 5.447 -1.559 1.00 0.00 N ATOM 274 CA HIS A 17 2.510 4.649 -0.372 1.00 0.00 C ATOM 275 C HIS A 17 2.080 3.283 -0.927 1.00 0.00 C ATOM 276 O HIS A 17 2.747 2.294 -0.693 1.00 0.00 O ATOM 277 CB HIS A 17 1.322 5.335 0.355 1.00 0.00 C ATOM 278 CG HIS A 17 1.735 6.667 0.998 1.00 0.00 C ATOM 279 ND1 HIS A 17 0.927 7.474 1.607 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.967 7.293 1.095 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.582 8.502 2.045 1.00 0.00 C ATOM 282 NE2 HIS A 17 2.854 8.431 1.747 1.00 0.00 N ATOM 0 H HIS A 17 2.297 6.245 -1.750 1.00 0.00 H new ATOM 0 HA HIS A 17 3.322 4.555 0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.514 5.510 -0.356 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.932 4.667 1.123 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.075 7.323 1.724 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.890 6.902 0.692 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.133 9.319 2.590 1.00 0.00 H new ATOM 290 N LEU A 18 0.977 3.271 -1.646 1.00 0.00 N ATOM 291 CA LEU A 18 0.444 2.007 -2.257 1.00 0.00 C ATOM 292 C LEU A 18 1.570 1.094 -2.798 1.00 0.00 C ATOM 293 O LEU A 18 1.587 -0.093 -2.549 1.00 0.00 O ATOM 294 CB LEU A 18 -0.530 2.388 -3.398 1.00 0.00 C ATOM 295 CG LEU A 18 -1.089 1.104 -4.078 1.00 0.00 C ATOM 296 CD1 LEU A 18 -1.940 0.278 -3.102 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.940 1.492 -5.304 1.00 0.00 C ATOM 0 H LEU A 18 0.415 4.100 -1.838 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.072 1.440 -1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.351 2.985 -3.001 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.015 3.004 -4.135 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.242 0.493 -4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.315 -0.611 -3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.330 -0.020 -2.250 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.780 0.879 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.329 0.590 -5.777 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.770 2.122 -4.986 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.323 2.038 -6.017 1.00 0.00 H new ATOM 309 N LYS A 19 2.468 1.684 -3.547 1.00 0.00 N ATOM 310 CA LYS A 19 3.627 0.941 -4.140 1.00 0.00 C ATOM 311 C LYS A 19 4.394 0.195 -3.031 1.00 0.00 C ATOM 312 O LYS A 19 4.397 -1.021 -2.969 1.00 0.00 O ATOM 313 CB LYS A 19 4.522 1.986 -4.844 1.00 0.00 C ATOM 314 CG LYS A 19 5.832 1.363 -5.387 1.00 0.00 C ATOM 315 CD LYS A 19 6.674 2.446 -6.117 1.00 0.00 C ATOM 316 CE LYS A 19 7.160 3.537 -5.132 1.00 0.00 C ATOM 317 NZ LYS A 19 8.124 2.958 -4.153 1.00 0.00 N ATOM 0 H LYS A 19 2.446 2.677 -3.779 1.00 0.00 H new ATOM 0 HA LYS A 19 3.296 0.192 -4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.969 2.440 -5.666 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.765 2.785 -4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.408 0.935 -4.567 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.600 0.548 -6.073 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.533 1.979 -6.599 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.077 2.904 -6.905 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.634 4.349 -5.683 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.308 3.965 -4.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.947 3.587 -4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.661 2.859 -3.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.437 2.024 -4.485 1.00 0.00 H new ATOM 331 N THR A 20 5.017 0.981 -2.187 1.00 0.00 N ATOM 332 CA THR A 20 5.819 0.461 -1.036 1.00 0.00 C ATOM 333 C THR A 20 5.039 -0.626 -0.280 1.00 0.00 C ATOM 334 O THR A 20 5.607 -1.585 0.203 1.00 0.00 O ATOM 335 CB THR A 20 6.151 1.678 -0.148 1.00 0.00 C ATOM 336 OG1 THR A 20 6.845 2.538 -1.045 1.00 0.00 O ATOM 337 CG2 THR A 20 7.197 1.357 0.925 1.00 0.00 C ATOM 0 H THR A 20 5.001 1.999 -2.252 1.00 0.00 H new ATOM 0 HA THR A 20 6.741 -0.017 -1.368 1.00 0.00 H new ATOM 0 HB THR A 20 5.246 2.052 0.331 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.227 3.214 -1.393 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.393 2.249 1.521 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.823 0.563 1.572 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.120 1.030 0.447 1.00 0.00 H new ATOM 345 N HIS A 21 3.748 -0.421 -0.202 1.00 0.00 N ATOM 346 CA HIS A 21 2.846 -1.387 0.490 1.00 0.00 C ATOM 347 C HIS A 21 2.765 -2.742 -0.255 1.00 0.00 C ATOM 348 O HIS A 21 3.109 -3.759 0.307 1.00 0.00 O ATOM 349 CB HIS A 21 1.415 -0.760 0.601 1.00 0.00 C ATOM 350 CG HIS A 21 0.431 -1.903 0.849 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.220 -2.467 1.991 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.380 -2.583 -0.044 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.641 -3.422 1.844 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.028 -3.525 0.600 1.00 0.00 N ATOM 0 H HIS A 21 3.274 0.391 -0.597 1.00 0.00 H new ATOM 0 HA HIS A 21 3.256 -1.583 1.481 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.375 -0.037 1.415 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.159 -0.225 -0.313 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.662 -2.202 2.871 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.465 -2.372 -1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.994 -4.053 2.646 1.00 0.00 H new ATOM 362 N THR A 22 2.315 -2.718 -1.488 1.00 0.00 N ATOM 363 CA THR A 22 2.175 -3.961 -2.321 1.00 0.00 C ATOM 364 C THR A 22 3.450 -4.800 -2.333 1.00 0.00 C ATOM 365 O THR A 22 3.416 -5.990 -2.556 1.00 0.00 O ATOM 366 CB THR A 22 1.804 -3.562 -3.750 1.00 0.00 C ATOM 367 OG1 THR A 22 0.642 -2.761 -3.585 1.00 0.00 O ATOM 368 CG2 THR A 22 1.318 -4.761 -4.595 1.00 0.00 C ATOM 0 H THR A 22 2.030 -1.864 -1.967 1.00 0.00 H new ATOM 0 HA THR A 22 1.392 -4.576 -1.878 1.00 0.00 H new ATOM 0 HB THR A 22 2.665 -3.104 -4.237 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.329 -2.454 -4.462 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.068 -4.420 -5.600 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.108 -5.510 -4.652 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.435 -5.199 -4.130 1.00 0.00 H new ATOM 376 N ARG A 23 4.553 -4.143 -2.103 1.00 0.00 N ATOM 377 CA ARG A 23 5.873 -4.838 -2.071 1.00 0.00 C ATOM 378 C ARG A 23 5.875 -5.957 -0.978 1.00 0.00 C ATOM 379 O ARG A 23 6.798 -6.739 -0.889 1.00 0.00 O ATOM 380 CB ARG A 23 6.929 -3.754 -1.789 1.00 0.00 C ATOM 381 CG ARG A 23 8.383 -4.287 -1.797 1.00 0.00 C ATOM 382 CD ARG A 23 9.291 -3.270 -1.055 1.00 0.00 C ATOM 383 NE ARG A 23 9.056 -3.287 0.434 1.00 0.00 N ATOM 384 CZ ARG A 23 8.370 -4.228 1.036 1.00 0.00 C ATOM 385 NH1 ARG A 23 8.984 -5.331 1.366 1.00 0.00 N ATOM 386 NH2 ARG A 23 7.102 -4.050 1.294 1.00 0.00 N ATOM 0 H ARG A 23 4.597 -3.138 -1.933 1.00 0.00 H new ATOM 0 HA ARG A 23 6.090 -5.337 -3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.836 -2.965 -2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.722 -3.301 -0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.431 -5.261 -1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.729 -4.425 -2.821 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.337 -3.500 -1.260 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.104 -2.268 -1.440 1.00 0.00 H new ATOM 0 HE ARG A 23 9.448 -2.533 0.998 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.975 -5.446 1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.473 -6.078 1.835 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.645 -3.178 1.027 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.569 -4.783 1.762 1.00 0.00 H new ATOM 400 N THR A 24 4.838 -6.006 -0.174 1.00 0.00 N ATOM 401 CA THR A 24 4.706 -7.025 0.920 1.00 0.00 C ATOM 402 C THR A 24 3.954 -8.277 0.398 1.00 0.00 C ATOM 403 O THR A 24 3.804 -9.257 1.101 1.00 0.00 O ATOM 404 CB THR A 24 3.931 -6.353 2.084 1.00 0.00 C ATOM 405 OG1 THR A 24 4.070 -7.241 3.185 1.00 0.00 O ATOM 406 CG2 THR A 24 2.394 -6.328 1.847 1.00 0.00 C ATOM 0 H THR A 24 4.051 -5.360 -0.233 1.00 0.00 H new ATOM 0 HA THR A 24 5.685 -7.358 1.264 1.00 0.00 H new ATOM 0 HB THR A 24 4.311 -5.339 2.209 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.123 -8.163 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.903 -5.847 2.693 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.175 -5.771 0.936 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.025 -7.349 1.746 1.00 0.00 H new ATOM 414 N HIS A 25 3.520 -8.178 -0.833 1.00 0.00 N ATOM 415 CA HIS A 25 2.769 -9.253 -1.545 1.00 0.00 C ATOM 416 C HIS A 25 3.683 -9.814 -2.648 1.00 0.00 C ATOM 417 O HIS A 25 3.820 -11.014 -2.795 1.00 0.00 O ATOM 418 CB HIS A 25 1.510 -8.706 -2.253 1.00 0.00 C ATOM 419 CG HIS A 25 0.491 -7.999 -1.350 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.019 -8.487 -0.268 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.110 -6.749 -1.482 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.862 -7.642 0.239 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.949 -6.551 -0.483 1.00 0.00 N ATOM 0 H HIS A 25 3.667 -7.345 -1.403 1.00 0.00 H new ATOM 0 HA HIS A 25 2.472 -10.001 -0.810 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.826 -8.008 -3.028 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.010 -9.534 -2.755 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.207 -9.399 0.128 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.082 -6.048 -2.281 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.424 -7.816 1.145 1.00 0.00 H new ATOM 431 N THR A 26 4.270 -8.897 -3.376 1.00 0.00 N ATOM 432 CA THR A 26 5.190 -9.242 -4.508 1.00 0.00 C ATOM 433 C THR A 26 6.684 -8.969 -4.283 1.00 0.00 C ATOM 434 O THR A 26 7.511 -9.618 -4.894 1.00 0.00 O ATOM 435 CB THR A 26 4.690 -8.462 -5.752 1.00 0.00 C ATOM 436 OG1 THR A 26 5.466 -8.946 -6.841 1.00 0.00 O ATOM 437 CG2 THR A 26 5.039 -6.957 -5.685 1.00 0.00 C ATOM 0 H THR A 26 4.147 -7.895 -3.229 1.00 0.00 H new ATOM 0 HA THR A 26 5.146 -10.325 -4.627 1.00 0.00 H new ATOM 0 HB THR A 26 3.610 -8.590 -5.831 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.195 -8.489 -7.665 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.667 -6.457 -6.579 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.576 -6.515 -4.803 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.121 -6.837 -5.626 1.00 0.00 H new ATOM 445 N GLY A 27 6.984 -8.032 -3.422 1.00 0.00 N ATOM 446 CA GLY A 27 8.416 -7.687 -3.147 1.00 0.00 C ATOM 447 C GLY A 27 8.976 -8.263 -1.843 1.00 0.00 C ATOM 448 O GLY A 27 9.419 -7.535 -0.976 1.00 0.00 O ATOM 0 H GLY A 27 6.300 -7.488 -2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.027 -8.043 -3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.515 -6.602 -3.121 1.00 0.00 H new ATOM 452 N GLU A 28 8.936 -9.567 -1.761 1.00 0.00 N ATOM 453 CA GLU A 28 9.448 -10.289 -0.555 1.00 0.00 C ATOM 454 C GLU A 28 10.591 -11.166 -1.099 1.00 0.00 C ATOM 455 O GLU A 28 10.662 -12.360 -0.871 1.00 0.00 O ATOM 456 CB GLU A 28 8.289 -11.126 0.029 1.00 0.00 C ATOM 457 CG GLU A 28 8.714 -11.749 1.385 1.00 0.00 C ATOM 458 CD GLU A 28 7.563 -12.616 1.938 1.00 0.00 C ATOM 459 OE1 GLU A 28 6.525 -12.040 2.223 1.00 0.00 O ATOM 460 OE2 GLU A 28 7.784 -13.812 2.050 1.00 0.00 O ATOM 0 H GLU A 28 8.564 -10.174 -2.491 1.00 0.00 H new ATOM 0 HA GLU A 28 9.808 -9.644 0.247 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.410 -10.497 0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.010 -11.914 -0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.610 -12.356 1.253 1.00 0.00 H new ATOM 0 HG3 GLU A 28 8.964 -10.962 2.096 1.00 0.00 H new ATOM 467 N LYS A 29 11.460 -10.504 -1.821 1.00 0.00 N ATOM 468 CA LYS A 29 12.643 -11.169 -2.445 1.00 0.00 C ATOM 469 C LYS A 29 13.911 -10.360 -2.147 1.00 0.00 C ATOM 470 O LYS A 29 14.983 -10.884 -1.924 1.00 0.00 O ATOM 471 CB LYS A 29 12.350 -11.265 -3.956 1.00 0.00 C ATOM 472 CG LYS A 29 13.418 -12.119 -4.672 1.00 0.00 C ATOM 473 CD LYS A 29 13.034 -12.315 -6.163 1.00 0.00 C ATOM 474 CE LYS A 29 11.778 -13.210 -6.312 1.00 0.00 C ATOM 475 NZ LYS A 29 12.021 -14.556 -5.715 1.00 0.00 N ATOM 0 H LYS A 29 11.396 -9.503 -2.008 1.00 0.00 H new ATOM 0 HA LYS A 29 12.813 -12.167 -2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.364 -11.703 -4.112 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.327 -10.265 -4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.391 -11.633 -4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.508 -13.088 -4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.847 -11.344 -6.622 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.869 -12.766 -6.699 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.927 -12.737 -5.822 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.522 -13.314 -7.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.317 -15.229 -6.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.975 -14.882 -5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.941 -14.496 -4.680 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.136 -4.958 -0.206 1.00 0.00 ZN