USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 231 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 1 HIS H1 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= -0.0564 X(o=-0.056,f=0) USER MOD Single : A 1 HIS N :NH3+ -174:sc= -0.146 (180deg=-0.208) USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= 1.25 (180deg=1.12) USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.102 (180deg=-0.399) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0514) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0364 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= -0.0996 (180deg=-0.514) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.896 8.741 -0.658 1.00 0.00 N ATOM 2 CA HIS A 1 1.956 9.765 0.394 1.00 0.00 C ATOM 3 C HIS A 1 0.581 9.950 1.018 1.00 0.00 C ATOM 4 O HIS A 1 0.376 10.805 1.894 1.00 0.00 O ATOM 5 CB HIS A 1 2.448 11.118 -0.150 1.00 0.00 C ATOM 6 CG HIS A 1 3.852 11.144 -0.685 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.889 11.832 -0.090 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.365 10.607 -1.813 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.972 11.699 -0.859 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.705 10.961 -1.923 1.00 0.00 N ATOM 0 H3 HIS A 1 2.856 8.547 -1.009 1.00 0.00 H new ATOM 0 HA HIS A 1 2.667 9.419 1.144 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.772 11.435 -0.944 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.371 11.857 0.648 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.820 9.998 -2.519 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.936 12.135 -0.641 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.349 10.704 -2.671 1.00 0.00 H new ATOM 18 N ASP A 2 -0.364 9.167 0.552 1.00 0.00 N ATOM 19 CA ASP A 2 -1.709 9.222 1.075 1.00 0.00 C ATOM 20 C ASP A 2 -1.999 7.953 1.826 1.00 0.00 C ATOM 21 O ASP A 2 -1.747 6.858 1.314 1.00 0.00 O ATOM 22 CB ASP A 2 -2.779 9.349 -0.021 1.00 0.00 C ATOM 23 CG ASP A 2 -2.705 10.597 -0.857 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.132 10.556 -1.955 1.00 0.00 O ATOM 25 OD2 ASP A 2 -3.261 11.632 -0.459 1.00 0.00 O ATOM 0 H ASP A 2 -0.225 8.482 -0.191 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.756 10.106 1.711 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.702 8.485 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.762 9.305 0.448 1.00 0.00 H new ATOM 30 N PRO A 3 -2.546 8.062 3.033 1.00 0.00 N ATOM 31 CA PRO A 3 -2.975 6.900 3.810 1.00 0.00 C ATOM 32 C PRO A 3 -4.176 6.243 3.128 1.00 0.00 C ATOM 33 O PRO A 3 -4.431 5.058 3.283 1.00 0.00 O ATOM 34 CB PRO A 3 -3.361 7.481 5.168 1.00 0.00 C ATOM 35 CG PRO A 3 -3.612 8.926 4.920 1.00 0.00 C ATOM 36 CD PRO A 3 -2.764 9.322 3.749 1.00 0.00 C ATOM 0 HA PRO A 3 -2.207 6.131 3.900 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.249 6.991 5.568 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.563 7.340 5.897 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.667 9.104 4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.357 9.518 5.799 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.267 10.057 3.121 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.822 9.768 4.070 1.00 0.00 H new ATOM 44 N GLU A 4 -4.882 7.049 2.352 1.00 0.00 N ATOM 45 CA GLU A 4 -5.975 6.617 1.513 1.00 0.00 C ATOM 46 C GLU A 4 -5.438 5.625 0.466 1.00 0.00 C ATOM 47 O GLU A 4 -5.945 4.490 0.333 1.00 0.00 O ATOM 48 CB GLU A 4 -6.624 7.893 0.900 1.00 0.00 C ATOM 49 CG GLU A 4 -7.667 7.718 -0.205 1.00 0.00 C ATOM 50 CD GLU A 4 -7.049 7.522 -1.574 1.00 0.00 C ATOM 51 OE1 GLU A 4 -6.319 8.421 -2.034 1.00 0.00 O ATOM 52 OE2 GLU A 4 -7.315 6.487 -2.225 1.00 0.00 O ATOM 0 H GLU A 4 -4.701 8.051 2.291 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.749 6.085 2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.090 8.451 1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.822 8.516 0.504 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.297 6.860 0.030 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.316 8.593 -0.227 1.00 0.00 H new ATOM 59 N LYS A 5 -4.375 6.028 -0.220 1.00 0.00 N ATOM 60 CA LYS A 5 -3.728 5.176 -1.212 1.00 0.00 C ATOM 61 C LYS A 5 -3.118 3.963 -0.544 1.00 0.00 C ATOM 62 O LYS A 5 -3.221 2.846 -1.053 1.00 0.00 O ATOM 63 CB LYS A 5 -2.673 5.940 -2.004 1.00 0.00 C ATOM 64 CG LYS A 5 -3.232 6.984 -2.951 1.00 0.00 C ATOM 65 CD LYS A 5 -2.124 7.658 -3.736 1.00 0.00 C ATOM 66 CE LYS A 5 -2.680 8.641 -4.754 1.00 0.00 C ATOM 67 NZ LYS A 5 -3.477 9.712 -4.123 1.00 0.00 N ATOM 0 H LYS A 5 -3.941 6.944 -0.107 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.491 4.844 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.995 6.428 -1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.081 5.227 -2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.936 6.516 -3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.788 7.732 -2.386 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.457 8.181 -3.050 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.527 6.902 -4.247 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.857 9.086 -5.313 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.300 8.105 -5.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.477 10.552 -4.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.454 9.383 -3.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.062 9.957 -3.201 1.00 0.00 H new ATOM 81 N ARG A 6 -2.505 4.186 0.620 1.00 0.00 N ATOM 82 CA ARG A 6 -1.964 3.104 1.423 1.00 0.00 C ATOM 83 C ARG A 6 -3.048 2.074 1.715 1.00 0.00 C ATOM 84 O ARG A 6 -2.838 0.888 1.520 1.00 0.00 O ATOM 85 CB ARG A 6 -1.415 3.616 2.756 1.00 0.00 C ATOM 86 CG ARG A 6 -1.047 2.479 3.690 1.00 0.00 C ATOM 87 CD ARG A 6 -0.844 2.933 5.107 1.00 0.00 C ATOM 88 NE ARG A 6 -0.850 1.777 5.999 1.00 0.00 N ATOM 89 CZ ARG A 6 -1.190 1.795 7.286 1.00 0.00 C ATOM 90 NH1 ARG A 6 -1.322 2.951 7.935 1.00 0.00 N ATOM 91 NH2 ARG A 6 -1.380 0.648 7.924 1.00 0.00 N ATOM 0 H ARG A 6 -2.374 5.114 1.023 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.153 2.652 0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.536 4.235 2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.159 4.253 3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.833 1.725 3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.135 2.001 3.332 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.101 3.468 5.196 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.633 3.629 5.393 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.570 0.880 5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.162 3.832 7.446 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.583 2.955 8.921 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.265 -0.236 7.429 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.641 0.650 8.910 1.00 0.00 H new ATOM 105 N LYS A 7 -4.207 2.555 2.170 1.00 0.00 N ATOM 106 CA LYS A 7 -5.340 1.706 2.513 1.00 0.00 C ATOM 107 C LYS A 7 -5.730 0.858 1.346 1.00 0.00 C ATOM 108 O LYS A 7 -5.929 -0.361 1.498 1.00 0.00 O ATOM 109 CB LYS A 7 -6.544 2.533 2.956 1.00 0.00 C ATOM 110 CG LYS A 7 -7.718 1.698 3.439 1.00 0.00 C ATOM 111 CD LYS A 7 -8.887 2.559 3.866 1.00 0.00 C ATOM 112 CE LYS A 7 -10.018 1.711 4.436 1.00 0.00 C ATOM 113 NZ LYS A 7 -9.585 0.915 5.610 1.00 0.00 N ATOM 0 H LYS A 7 -4.382 3.550 2.310 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.029 1.070 3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.236 3.206 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.871 3.156 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.035 1.024 2.643 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.401 1.076 4.276 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.557 3.280 4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.252 3.130 3.012 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.846 2.359 4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.392 1.040 3.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.421 0.572 6.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.019 0.104 5.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.011 1.510 6.240 1.00 0.00 H new ATOM 127 N GLU A 8 -5.825 1.489 0.185 1.00 0.00 N ATOM 128 CA GLU A 8 -6.168 0.783 -1.017 1.00 0.00 C ATOM 129 C GLU A 8 -5.175 -0.356 -1.244 1.00 0.00 C ATOM 130 O GLU A 8 -5.567 -1.506 -1.376 1.00 0.00 O ATOM 131 CB GLU A 8 -6.166 1.701 -2.228 1.00 0.00 C ATOM 132 CG GLU A 8 -6.549 0.992 -3.513 1.00 0.00 C ATOM 133 CD GLU A 8 -6.313 1.833 -4.718 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.245 2.518 -5.174 1.00 0.00 O ATOM 135 OE2 GLU A 8 -5.187 1.835 -5.230 1.00 0.00 O ATOM 0 H GLU A 8 -5.667 2.489 0.061 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.176 0.386 -0.895 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.859 2.524 -2.054 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.174 2.138 -2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.976 0.069 -3.600 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.601 0.711 -3.470 1.00 0.00 H new ATOM 142 N CYS A 9 -3.897 -0.031 -1.192 1.00 0.00 N ATOM 143 CA CYS A 9 -2.843 -1.007 -1.437 1.00 0.00 C ATOM 144 C CYS A 9 -2.839 -2.099 -0.382 1.00 0.00 C ATOM 145 O CYS A 9 -2.650 -3.263 -0.697 1.00 0.00 O ATOM 146 CB CYS A 9 -1.470 -0.341 -1.493 1.00 0.00 C ATOM 147 SG CYS A 9 -1.246 0.847 -2.854 1.00 0.00 S ATOM 0 H CYS A 9 -3.558 0.908 -0.981 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.052 -1.460 -2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.294 0.174 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.710 -1.117 -1.579 1.00 0.00 H new ATOM 152 N GLU A 10 -3.089 -1.722 0.851 1.00 0.00 N ATOM 153 CA GLU A 10 -3.078 -2.645 1.963 1.00 0.00 C ATOM 154 C GLU A 10 -4.311 -3.569 1.917 1.00 0.00 C ATOM 155 O GLU A 10 -4.310 -4.656 2.505 1.00 0.00 O ATOM 156 CB GLU A 10 -2.985 -1.865 3.293 1.00 0.00 C ATOM 157 CG GLU A 10 -2.750 -2.729 4.523 1.00 0.00 C ATOM 158 CD GLU A 10 -2.617 -1.924 5.796 1.00 0.00 C ATOM 159 OE1 GLU A 10 -3.640 -1.650 6.441 1.00 0.00 O ATOM 160 OE2 GLU A 10 -1.474 -1.594 6.207 1.00 0.00 O ATOM 0 H GLU A 10 -3.307 -0.760 1.112 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.199 -3.285 1.890 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.176 -1.139 3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.907 -1.301 3.433 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.576 -3.432 4.629 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.846 -3.320 4.377 1.00 0.00 H new ATOM 167 N LYS A 11 -5.359 -3.143 1.234 1.00 0.00 N ATOM 168 CA LYS A 11 -6.531 -3.986 1.080 1.00 0.00 C ATOM 169 C LYS A 11 -6.409 -4.839 -0.187 1.00 0.00 C ATOM 170 O LYS A 11 -6.799 -6.014 -0.199 1.00 0.00 O ATOM 171 CB LYS A 11 -7.820 -3.149 1.049 1.00 0.00 C ATOM 172 CG LYS A 11 -9.110 -3.969 1.104 1.00 0.00 C ATOM 173 CD LYS A 11 -9.181 -4.801 2.382 1.00 0.00 C ATOM 174 CE LYS A 11 -10.489 -5.571 2.500 1.00 0.00 C ATOM 175 NZ LYS A 11 -10.684 -6.533 1.401 1.00 0.00 N ATOM 0 H LYS A 11 -5.423 -2.231 0.783 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.587 -4.649 1.944 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.809 -2.456 1.890 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.826 -2.547 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.971 -3.302 1.053 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.164 -4.626 0.236 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.347 -5.502 2.403 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.069 -4.146 3.246 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.508 -6.103 3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.321 -4.867 2.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.536 -7.100 1.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.796 -6.018 0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.857 -7.161 1.339 1.00 0.00 H new ATOM 189 N LYS A 12 -5.868 -4.246 -1.244 1.00 0.00 N ATOM 190 CA LYS A 12 -5.689 -4.935 -2.521 1.00 0.00 C ATOM 191 C LYS A 12 -4.616 -6.003 -2.433 1.00 0.00 C ATOM 192 O LYS A 12 -4.803 -7.125 -2.908 1.00 0.00 O ATOM 193 CB LYS A 12 -5.320 -3.954 -3.646 1.00 0.00 C ATOM 194 CG LYS A 12 -6.383 -2.925 -3.993 1.00 0.00 C ATOM 195 CD LYS A 12 -7.648 -3.572 -4.510 1.00 0.00 C ATOM 196 CE LYS A 12 -8.683 -2.525 -4.863 1.00 0.00 C ATOM 197 NZ LYS A 12 -9.940 -3.129 -5.341 1.00 0.00 N ATOM 0 H LYS A 12 -5.542 -3.280 -1.243 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.645 -5.404 -2.753 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.409 -3.427 -3.361 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.089 -4.528 -4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.615 -2.330 -3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.993 -2.239 -4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.420 -4.175 -5.389 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.051 -4.248 -3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.887 -1.908 -3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.283 -1.865 -5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.621 -2.377 -5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.751 -3.697 -6.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.337 -3.739 -4.598 1.00 0.00 H new ATOM 211 N TYR A 13 -3.503 -5.657 -1.857 1.00 0.00 N ATOM 212 CA TYR A 13 -2.394 -6.562 -1.749 1.00 0.00 C ATOM 213 C TYR A 13 -2.358 -7.157 -0.369 1.00 0.00 C ATOM 214 O TYR A 13 -2.156 -6.445 0.620 1.00 0.00 O ATOM 215 CB TYR A 13 -1.062 -5.845 -2.022 1.00 0.00 C ATOM 216 CG TYR A 13 -0.961 -5.189 -3.382 1.00 0.00 C ATOM 217 CD1 TYR A 13 -1.308 -3.861 -3.558 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.512 -5.896 -4.482 1.00 0.00 C ATOM 219 CE1 TYR A 13 -1.214 -3.257 -4.788 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.412 -5.303 -5.717 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.764 -3.980 -5.865 1.00 0.00 C ATOM 222 OH TYR A 13 -0.670 -3.379 -7.091 1.00 0.00 O ATOM 0 H TYR A 13 -3.337 -4.738 -1.448 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.526 -7.347 -2.494 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.911 -5.085 -1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.250 -6.565 -1.921 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.659 -3.289 -2.712 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.235 -6.934 -4.368 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.492 -2.220 -4.907 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.060 -5.870 -6.566 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.334 -4.025 -7.747 1.00 0.00 H new ATOM 232 N THR A 14 -2.572 -8.433 -0.286 1.00 0.00 N ATOM 233 CA THR A 14 -2.488 -9.118 0.963 1.00 0.00 C ATOM 234 C THR A 14 -1.037 -9.516 1.248 1.00 0.00 C ATOM 235 O THR A 14 -0.660 -9.812 2.387 1.00 0.00 O ATOM 236 CB THR A 14 -3.446 -10.319 0.989 1.00 0.00 C ATOM 237 OG1 THR A 14 -3.367 -11.035 -0.266 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.874 -9.847 1.217 1.00 0.00 C ATOM 0 H THR A 14 -2.809 -9.027 -1.081 1.00 0.00 H new ATOM 0 HA THR A 14 -2.804 -8.449 1.764 1.00 0.00 H new ATOM 0 HB THR A 14 -3.157 -10.982 1.804 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.978 -11.801 -0.245 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.543 -10.707 1.233 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.936 -9.321 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.168 -9.174 0.411 1.00 0.00 H new ATOM 246 N ASP A 15 -0.223 -9.468 0.207 1.00 0.00 N ATOM 247 CA ASP A 15 1.205 -9.730 0.309 1.00 0.00 C ATOM 248 C ASP A 15 1.901 -8.568 1.007 1.00 0.00 C ATOM 249 O ASP A 15 1.745 -7.406 0.596 1.00 0.00 O ATOM 250 CB ASP A 15 1.815 -9.943 -1.075 1.00 0.00 C ATOM 251 CG ASP A 15 3.322 -10.033 -1.050 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.990 -9.055 -1.434 1.00 0.00 O ATOM 253 OD2 ASP A 15 3.856 -11.072 -0.651 1.00 0.00 O ATOM 0 H ASP A 15 -0.535 -9.245 -0.738 1.00 0.00 H new ATOM 0 HA ASP A 15 1.346 -10.638 0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.409 -10.858 -1.508 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.517 -9.122 -1.727 1.00 0.00 H new ATOM 258 N PRO A 16 2.664 -8.854 2.075 1.00 0.00 N ATOM 259 CA PRO A 16 3.345 -7.825 2.855 1.00 0.00 C ATOM 260 C PRO A 16 4.380 -7.039 2.046 1.00 0.00 C ATOM 261 O PRO A 16 4.519 -5.843 2.229 1.00 0.00 O ATOM 262 CB PRO A 16 4.021 -8.601 3.997 1.00 0.00 C ATOM 263 CG PRO A 16 4.096 -10.010 3.519 1.00 0.00 C ATOM 264 CD PRO A 16 2.915 -10.209 2.617 1.00 0.00 C ATOM 0 HA PRO A 16 2.640 -7.069 3.202 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.013 -8.204 4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.444 -8.528 4.919 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.029 -10.191 2.985 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.068 -10.707 4.356 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.131 -10.925 1.824 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.052 -10.589 3.163 1.00 0.00 H new ATOM 272 N LYS A 17 5.050 -7.698 1.120 1.00 0.00 N ATOM 273 CA LYS A 17 6.102 -7.063 0.338 1.00 0.00 C ATOM 274 C LYS A 17 5.543 -5.996 -0.590 1.00 0.00 C ATOM 275 O LYS A 17 6.012 -4.850 -0.579 1.00 0.00 O ATOM 276 CB LYS A 17 6.902 -8.094 -0.440 1.00 0.00 C ATOM 277 CG LYS A 17 7.688 -9.052 0.436 1.00 0.00 C ATOM 278 CD LYS A 17 8.402 -10.117 -0.384 1.00 0.00 C ATOM 279 CE LYS A 17 9.407 -9.518 -1.368 1.00 0.00 C ATOM 280 NZ LYS A 17 10.074 -10.562 -2.177 1.00 0.00 N ATOM 0 H LYS A 17 4.886 -8.678 0.888 1.00 0.00 H new ATOM 0 HA LYS A 17 6.776 -6.569 1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.222 -8.668 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.592 -7.577 -1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.419 -8.493 1.020 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.013 -9.532 1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.919 -10.803 0.287 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.665 -10.704 -0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.896 -8.818 -2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.157 -8.949 -0.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.748 -10.116 -2.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.583 -11.216 -1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.361 -11.089 -2.720 1.00 0.00 H new ATOM 294 N LYS A 18 4.532 -6.356 -1.366 1.00 0.00 N ATOM 295 CA LYS A 18 3.879 -5.403 -2.263 1.00 0.00 C ATOM 296 C LYS A 18 3.195 -4.289 -1.476 1.00 0.00 C ATOM 297 O LYS A 18 3.122 -3.123 -1.937 1.00 0.00 O ATOM 298 CB LYS A 18 2.904 -6.110 -3.213 1.00 0.00 C ATOM 299 CG LYS A 18 3.614 -6.973 -4.246 1.00 0.00 C ATOM 300 CD LYS A 18 2.666 -7.716 -5.175 1.00 0.00 C ATOM 301 CE LYS A 18 1.862 -8.783 -4.454 1.00 0.00 C ATOM 302 NZ LYS A 18 1.018 -9.560 -5.390 1.00 0.00 N ATOM 0 H LYS A 18 4.143 -7.299 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 18 4.650 -4.941 -2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.223 -6.732 -2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.296 -5.364 -3.725 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.274 -6.342 -4.842 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.245 -7.697 -3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.984 -7.003 -5.639 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.239 -8.178 -5.979 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.540 -9.457 -3.930 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.231 -8.315 -3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.484 -10.279 -4.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.354 -8.920 -5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.622 -10.027 -6.096 1.00 0.00 H new ATOM 316 N ARG A 19 2.728 -4.637 -0.284 1.00 0.00 N ATOM 317 CA ARG A 19 2.136 -3.680 0.629 1.00 0.00 C ATOM 318 C ARG A 19 3.186 -2.631 0.994 1.00 0.00 C ATOM 319 O ARG A 19 2.957 -1.429 0.827 1.00 0.00 O ATOM 320 CB ARG A 19 1.673 -4.384 1.902 1.00 0.00 C ATOM 321 CG ARG A 19 0.974 -3.482 2.903 1.00 0.00 C ATOM 322 CD ARG A 19 0.828 -4.176 4.242 1.00 0.00 C ATOM 323 NE ARG A 19 2.138 -4.407 4.873 1.00 0.00 N ATOM 324 CZ ARG A 19 2.424 -5.348 5.772 1.00 0.00 C ATOM 325 NH1 ARG A 19 1.545 -6.299 6.065 1.00 0.00 N ATOM 326 NH2 ARG A 19 3.623 -5.357 6.330 1.00 0.00 N ATOM 0 H ARG A 19 2.751 -5.592 0.073 1.00 0.00 H new ATOM 0 HA ARG A 19 1.278 -3.209 0.150 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.997 -5.194 1.628 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.538 -4.840 2.385 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.541 -2.560 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.009 -3.203 2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.207 -3.570 4.902 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.315 -5.128 4.106 1.00 0.00 H new ATOM 0 HE ARG A 19 2.899 -3.788 4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.637 -6.315 5.600 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.777 -7.013 6.755 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.312 -4.651 6.070 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.859 -6.070 7.020 1.00 0.00 H new ATOM 340 N GLU A 20 4.353 -3.106 1.448 1.00 0.00 N ATOM 341 CA GLU A 20 5.457 -2.237 1.834 1.00 0.00 C ATOM 342 C GLU A 20 5.928 -1.397 0.657 1.00 0.00 C ATOM 343 O GLU A 20 6.265 -0.226 0.825 1.00 0.00 O ATOM 344 CB GLU A 20 6.635 -3.031 2.404 1.00 0.00 C ATOM 345 CG GLU A 20 6.309 -3.858 3.635 1.00 0.00 C ATOM 346 CD GLU A 20 5.709 -3.054 4.750 1.00 0.00 C ATOM 347 OE1 GLU A 20 4.474 -3.006 4.863 1.00 0.00 O ATOM 348 OE2 GLU A 20 6.465 -2.469 5.557 1.00 0.00 O ATOM 0 H GLU A 20 4.552 -4.101 1.555 1.00 0.00 H new ATOM 0 HA GLU A 20 5.080 -1.577 2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.017 -3.695 1.628 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.437 -2.336 2.652 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.617 -4.653 3.357 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.220 -4.339 3.993 1.00 0.00 H new ATOM 355 N GLU A 21 5.934 -1.988 -0.529 1.00 0.00 N ATOM 356 CA GLU A 21 6.314 -1.273 -1.734 1.00 0.00 C ATOM 357 C GLU A 21 5.413 -0.083 -1.995 1.00 0.00 C ATOM 358 O GLU A 21 5.906 1.024 -2.231 1.00 0.00 O ATOM 359 CB GLU A 21 6.372 -2.183 -2.950 1.00 0.00 C ATOM 360 CG GLU A 21 7.557 -3.134 -2.933 1.00 0.00 C ATOM 361 CD GLU A 21 7.671 -3.961 -4.184 1.00 0.00 C ATOM 362 OE1 GLU A 21 7.748 -3.383 -5.286 1.00 0.00 O ATOM 363 OE2 GLU A 21 7.742 -5.200 -4.094 1.00 0.00 O ATOM 0 H GLU A 21 5.679 -2.964 -0.681 1.00 0.00 H new ATOM 0 HA GLU A 21 7.322 -0.896 -1.559 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.451 -2.763 -3.006 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.419 -1.571 -3.851 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.474 -2.560 -2.800 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.469 -3.798 -2.073 1.00 0.00 H new ATOM 370 N CYS A 22 4.107 -0.282 -1.928 1.00 0.00 N ATOM 371 CA CYS A 22 3.190 0.838 -2.134 1.00 0.00 C ATOM 372 C CYS A 22 3.334 1.851 -0.991 1.00 0.00 C ATOM 373 O CYS A 22 3.362 3.065 -1.214 1.00 0.00 O ATOM 374 CB CYS A 22 1.728 0.376 -2.263 1.00 0.00 C ATOM 375 SG CYS A 22 0.518 1.745 -2.405 1.00 0.00 S ATOM 0 H CYS A 22 3.662 -1.180 -1.738 1.00 0.00 H new ATOM 0 HA CYS A 22 3.459 1.315 -3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.638 -0.266 -3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.473 -0.231 -1.395 1.00 0.00 H new ATOM 380 N LYS A 23 3.504 1.316 0.216 1.00 0.00 N ATOM 381 CA LYS A 23 3.651 2.083 1.458 1.00 0.00 C ATOM 382 C LYS A 23 4.755 3.155 1.351 1.00 0.00 C ATOM 383 O LYS A 23 4.589 4.271 1.837 1.00 0.00 O ATOM 384 CB LYS A 23 3.975 1.102 2.597 1.00 0.00 C ATOM 385 CG LYS A 23 4.158 1.710 3.971 1.00 0.00 C ATOM 386 CD LYS A 23 2.878 2.320 4.499 1.00 0.00 C ATOM 387 CE LYS A 23 3.070 2.842 5.908 1.00 0.00 C ATOM 388 NZ LYS A 23 3.486 1.767 6.842 1.00 0.00 N ATOM 0 H LYS A 23 3.545 0.308 0.365 1.00 0.00 H new ATOM 0 HA LYS A 23 2.717 2.609 1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.174 0.365 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.886 0.564 2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.506 0.943 4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.933 2.475 3.928 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.561 3.133 3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.083 1.574 4.488 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.822 3.631 5.904 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.140 3.289 6.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.300 2.066 7.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.948 0.901 6.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.502 1.580 6.725 1.00 0.00 H new ATOM 402 N ARG A 24 5.858 2.808 0.705 1.00 0.00 N ATOM 403 CA ARG A 24 6.993 3.728 0.553 1.00 0.00 C ATOM 404 C ARG A 24 6.745 4.808 -0.494 1.00 0.00 C ATOM 405 O ARG A 24 7.396 5.858 -0.467 1.00 0.00 O ATOM 406 CB ARG A 24 8.297 2.984 0.207 1.00 0.00 C ATOM 407 CG ARG A 24 9.118 2.447 1.387 1.00 0.00 C ATOM 408 CD ARG A 24 8.359 1.470 2.263 1.00 0.00 C ATOM 409 NE ARG A 24 9.243 0.822 3.240 1.00 0.00 N ATOM 410 CZ ARG A 24 8.862 -0.089 4.148 1.00 0.00 C ATOM 411 NH1 ARG A 24 7.573 -0.353 4.339 1.00 0.00 N ATOM 412 NH2 ARG A 24 9.774 -0.712 4.875 1.00 0.00 N ATOM 0 H ARG A 24 5.999 1.894 0.274 1.00 0.00 H new ATOM 0 HA ARG A 24 7.100 4.210 1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.048 2.146 -0.444 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.931 3.658 -0.370 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.013 1.957 1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.451 3.286 1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.560 1.995 2.786 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.887 0.711 1.639 1.00 0.00 H new ATOM 0 HE ARG A 24 10.228 1.086 3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.865 0.139 3.793 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.292 -1.047 5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.763 -0.499 4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.489 -1.405 5.567 1.00 0.00 H new ATOM 426 N LYS A 25 5.822 4.571 -1.397 1.00 0.00 N ATOM 427 CA LYS A 25 5.593 5.507 -2.477 1.00 0.00 C ATOM 428 C LYS A 25 4.391 6.399 -2.197 1.00 0.00 C ATOM 429 O LYS A 25 4.486 7.616 -2.282 1.00 0.00 O ATOM 430 CB LYS A 25 5.445 4.771 -3.820 1.00 0.00 C ATOM 431 CG LYS A 25 5.176 5.696 -5.006 1.00 0.00 C ATOM 432 CD LYS A 25 5.089 4.944 -6.331 1.00 0.00 C ATOM 433 CE LYS A 25 6.415 4.316 -6.725 1.00 0.00 C ATOM 434 NZ LYS A 25 6.341 3.629 -8.032 1.00 0.00 N ATOM 0 H LYS A 25 5.222 3.746 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 25 6.467 6.155 -2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.355 4.203 -4.014 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.630 4.051 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.244 6.235 -4.837 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.969 6.441 -5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.329 4.166 -6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.767 5.629 -7.115 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.183 5.088 -6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.720 3.603 -5.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.268 3.216 -8.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.627 2.874 -7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.076 4.313 -8.769 1.00 0.00 H new ATOM 448 N ALA A 26 3.284 5.791 -1.841 1.00 0.00 N ATOM 449 CA ALA A 26 2.046 6.507 -1.587 1.00 0.00 C ATOM 450 C ALA A 26 2.188 7.476 -0.416 1.00 0.00 C ATOM 451 O ALA A 26 2.577 7.085 0.685 1.00 0.00 O ATOM 452 CB ALA A 26 0.923 5.523 -1.314 1.00 0.00 C ATOM 0 H ALA A 26 3.211 4.781 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 26 1.809 7.091 -2.477 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.001 6.069 -1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.790 4.874 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.173 4.919 -0.442 1.00 0.00 H new