USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 213 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 Single : A 1 SER N :NH3+ -150:sc= -0.247 (180deg=-0.502) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.18 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0766 USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.668) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.173 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 154:sc= -0.0932 (180deg=-0.761) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -148:sc= -0.0756 (180deg=-0.628) USER MOD Single : A 27 SER OG : rot 67:sc= -1.69! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.577 7.318 1.482 1.00 0.00 N ATOM 2 CA SER A 1 -7.578 6.512 0.729 1.00 0.00 C ATOM 3 C SER A 1 -6.851 5.461 -0.111 1.00 0.00 C ATOM 4 O SER A 1 -6.106 5.787 -1.014 1.00 0.00 O ATOM 5 CB SER A 1 -8.391 7.428 -0.183 1.00 0.00 C ATOM 6 OG SER A 1 -8.896 6.675 -1.277 1.00 0.00 O ATOM 0 H1 SER A 1 -6.997 7.647 2.375 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.743 6.732 1.687 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.292 8.139 0.911 1.00 0.00 H new ATOM 0 HA SER A 1 -8.250 6.016 1.429 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.213 7.878 0.374 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.767 8.245 -0.546 1.00 0.00 H new ATOM 0 HG SER A 1 -9.420 7.260 -1.863 1.00 0.00 H new ATOM 14 N PRO A 2 -7.093 4.226 0.234 1.00 0.00 N ATOM 15 CA PRO A 2 -6.491 3.068 -0.428 1.00 0.00 C ATOM 16 C PRO A 2 -7.087 2.755 -1.788 1.00 0.00 C ATOM 17 O PRO A 2 -8.243 2.998 -2.073 1.00 0.00 O ATOM 18 CB PRO A 2 -6.624 1.958 0.603 1.00 0.00 C ATOM 19 CG PRO A 2 -7.702 2.410 1.617 1.00 0.00 C ATOM 20 CD PRO A 2 -8.000 3.870 1.335 1.00 0.00 C ATOM 0 HA PRO A 2 -5.450 3.237 -0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.912 1.021 0.126 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.673 1.781 1.105 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.604 1.807 1.514 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.347 2.280 2.639 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.043 4.015 1.052 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.819 4.489 2.214 1.00 0.00 H new ATOM 28 N CYS A 3 -6.232 2.272 -2.650 1.00 0.00 N ATOM 29 CA CYS A 3 -6.619 1.983 -4.048 1.00 0.00 C ATOM 30 C CYS A 3 -7.537 0.759 -4.159 1.00 0.00 C ATOM 31 O CYS A 3 -8.129 0.311 -3.197 1.00 0.00 O ATOM 32 CB CYS A 3 -5.343 1.792 -4.881 1.00 0.00 C ATOM 33 SG CYS A 3 -4.209 0.597 -4.105 1.00 0.00 S ATOM 0 H CYS A 3 -5.258 2.063 -2.430 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.193 2.827 -4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.608 1.447 -5.880 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.838 2.751 -4.999 1.00 0.00 H new ATOM 38 N GLN A 4 -7.689 0.260 -5.358 1.00 0.00 N ATOM 39 CA GLN A 4 -8.607 -0.903 -5.612 1.00 0.00 C ATOM 40 C GLN A 4 -7.943 -2.239 -5.290 1.00 0.00 C ATOM 41 O GLN A 4 -8.381 -3.283 -5.731 1.00 0.00 O ATOM 42 CB GLN A 4 -8.990 -0.913 -7.082 1.00 0.00 C ATOM 43 CG GLN A 4 -7.726 -1.001 -7.941 1.00 0.00 C ATOM 44 CD GLN A 4 -8.115 -1.115 -9.416 1.00 0.00 C ATOM 45 OE1 GLN A 4 -8.276 -0.119 -10.092 1.00 0.00 O ATOM 46 NE2 GLN A 4 -8.275 -2.297 -9.947 1.00 0.00 N ATOM 0 H GLN A 4 -7.211 0.611 -6.188 1.00 0.00 H new ATOM 0 HA GLN A 4 -9.478 -0.784 -4.967 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.644 -1.759 -7.292 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.548 -0.010 -7.329 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.106 -0.118 -7.785 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.131 -1.865 -7.643 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.140 -3.134 -9.379 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.535 -2.384 -10.929 1.00 0.00 H new ATOM 55 N LYS A 5 -6.901 -2.218 -4.540 1.00 0.00 N ATOM 56 CA LYS A 5 -6.202 -3.491 -4.194 1.00 0.00 C ATOM 57 C LYS A 5 -5.679 -3.407 -2.766 1.00 0.00 C ATOM 58 O LYS A 5 -4.880 -4.211 -2.330 1.00 0.00 O ATOM 59 CB LYS A 5 -5.022 -3.672 -5.135 1.00 0.00 C ATOM 60 CG LYS A 5 -5.386 -4.663 -6.241 1.00 0.00 C ATOM 61 CD LYS A 5 -4.284 -5.716 -6.366 1.00 0.00 C ATOM 62 CE LYS A 5 -4.908 -7.112 -6.329 1.00 0.00 C ATOM 63 NZ LYS A 5 -4.638 -7.811 -7.617 1.00 0.00 N ATOM 0 H LYS A 5 -6.489 -1.375 -4.141 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.894 -4.328 -4.286 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.743 -2.713 -5.571 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.156 -4.034 -4.581 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.338 -5.143 -6.015 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.511 -4.138 -7.188 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.736 -5.575 -7.297 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.566 -5.605 -5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.495 -7.685 -5.499 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.982 -7.037 -6.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.062 -8.760 -7.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.052 -7.267 -8.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.611 -7.894 -7.758 1.00 0.00 H new ATOM 77 N CYS A 6 -6.098 -2.410 -2.057 1.00 0.00 N ATOM 78 CA CYS A 6 -5.625 -2.204 -0.675 1.00 0.00 C ATOM 79 C CYS A 6 -6.747 -2.472 0.321 1.00 0.00 C ATOM 80 O CYS A 6 -6.516 -2.932 1.422 1.00 0.00 O ATOM 81 CB CYS A 6 -5.221 -0.748 -0.573 1.00 0.00 C ATOM 82 SG CYS A 6 -3.435 -0.636 -0.482 1.00 0.00 S ATOM 0 H CYS A 6 -6.765 -1.712 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.799 -2.879 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.588 -0.195 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.671 -0.294 0.310 1.00 0.00 H new ATOM 87 N THR A 7 -7.957 -2.160 -0.039 1.00 0.00 N ATOM 88 CA THR A 7 -9.077 -2.367 0.909 1.00 0.00 C ATOM 89 C THR A 7 -9.029 -3.771 1.485 1.00 0.00 C ATOM 90 O THR A 7 -8.450 -3.996 2.530 1.00 0.00 O ATOM 91 CB THR A 7 -10.397 -2.115 0.185 1.00 0.00 C ATOM 92 OG1 THR A 7 -11.455 -2.765 0.876 1.00 0.00 O ATOM 93 CG2 THR A 7 -10.307 -2.645 -1.247 1.00 0.00 C ATOM 0 H THR A 7 -8.217 -1.772 -0.946 1.00 0.00 H new ATOM 0 HA THR A 7 -8.990 -1.666 1.739 1.00 0.00 H new ATOM 0 HB THR A 7 -10.595 -1.043 0.158 1.00 0.00 H new ATOM 0 HG1 THR A 7 -12.301 -2.600 0.409 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.251 -2.464 -1.762 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.502 -2.133 -1.774 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.104 -3.716 -1.227 1.00 0.00 H new ATOM 101 N SER A 8 -9.595 -4.725 0.824 1.00 0.00 N ATOM 102 CA SER A 8 -9.530 -6.099 1.356 1.00 0.00 C ATOM 103 C SER A 8 -8.267 -6.740 0.797 1.00 0.00 C ATOM 104 O SER A 8 -8.184 -7.943 0.648 1.00 0.00 O ATOM 105 CB SER A 8 -10.757 -6.885 0.896 1.00 0.00 C ATOM 106 OG SER A 8 -11.144 -6.433 -0.395 1.00 0.00 O ATOM 0 H SER A 8 -10.097 -4.615 -0.057 1.00 0.00 H new ATOM 0 HA SER A 8 -9.511 -6.095 2.446 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.532 -7.951 0.869 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.576 -6.750 1.602 1.00 0.00 H new ATOM 0 HG SER A 8 -11.930 -6.935 -0.696 1.00 0.00 H new ATOM 112 N GLY A 9 -7.280 -5.940 0.461 1.00 0.00 N ATOM 113 CA GLY A 9 -6.040 -6.538 -0.113 1.00 0.00 C ATOM 114 C GLY A 9 -4.790 -5.704 0.203 1.00 0.00 C ATOM 115 O GLY A 9 -3.848 -5.704 -0.563 1.00 0.00 O ATOM 0 H GLY A 9 -7.281 -4.925 0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.910 -7.546 0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.150 -6.629 -1.194 1.00 0.00 H new ATOM 119 N CYS A 10 -4.734 -5.011 1.312 1.00 0.00 N ATOM 120 CA CYS A 10 -3.490 -4.234 1.592 1.00 0.00 C ATOM 121 C CYS A 10 -2.327 -5.218 1.653 1.00 0.00 C ATOM 122 O CYS A 10 -2.242 -6.042 2.542 1.00 0.00 O ATOM 123 CB CYS A 10 -3.588 -3.482 2.920 1.00 0.00 C ATOM 124 SG CYS A 10 -2.179 -2.343 3.052 1.00 0.00 S ATOM 0 H CYS A 10 -5.470 -4.949 2.015 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.343 -3.496 0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.526 -2.930 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.585 -4.185 3.753 1.00 0.00 H new ATOM 129 N LYS A 11 -1.449 -5.165 0.695 1.00 0.00 N ATOM 130 CA LYS A 11 -0.311 -6.129 0.676 1.00 0.00 C ATOM 131 C LYS A 11 0.995 -5.451 1.115 1.00 0.00 C ATOM 132 O LYS A 11 2.012 -6.100 1.254 1.00 0.00 O ATOM 133 CB LYS A 11 -0.166 -6.675 -0.752 1.00 0.00 C ATOM 134 CG LYS A 11 1.237 -7.253 -0.969 1.00 0.00 C ATOM 135 CD LYS A 11 1.362 -7.750 -2.410 1.00 0.00 C ATOM 136 CE LYS A 11 2.241 -6.785 -3.209 1.00 0.00 C ATOM 137 NZ LYS A 11 1.785 -6.753 -4.627 1.00 0.00 N ATOM 0 H LYS A 11 -1.467 -4.498 -0.076 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.513 -6.940 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.915 -7.447 -0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.352 -5.878 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.991 -6.492 -0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.417 -8.072 -0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.795 -8.750 -2.425 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.375 -7.823 -2.867 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.188 -5.786 -2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.283 -7.100 -3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.610 -6.670 -5.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.270 -7.630 -4.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.157 -5.937 -4.771 1.00 0.00 H new ATOM 151 N CYS A 12 0.997 -4.163 1.318 1.00 0.00 N ATOM 152 CA CYS A 12 2.238 -3.485 1.711 1.00 0.00 C ATOM 153 C CYS A 12 2.563 -3.736 3.185 1.00 0.00 C ATOM 154 O CYS A 12 1.840 -3.327 4.072 1.00 0.00 O ATOM 155 CB CYS A 12 2.057 -1.992 1.487 1.00 0.00 C ATOM 156 SG CYS A 12 1.093 -1.684 -0.007 1.00 0.00 S ATOM 0 H CYS A 12 0.182 -3.557 1.225 1.00 0.00 H new ATOM 0 HA CYS A 12 3.061 -3.874 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.556 -1.548 2.347 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.031 -1.511 1.403 1.00 0.00 H new ATOM 161 N ALA A 13 3.671 -4.370 3.449 1.00 0.00 N ATOM 162 CA ALA A 13 4.076 -4.609 4.861 1.00 0.00 C ATOM 163 C ALA A 13 4.927 -3.417 5.301 1.00 0.00 C ATOM 164 O ALA A 13 5.043 -3.106 6.469 1.00 0.00 O ATOM 165 CB ALA A 13 4.902 -5.895 4.954 1.00 0.00 C ATOM 0 H ALA A 13 4.315 -4.733 2.746 1.00 0.00 H new ATOM 0 HA ALA A 13 3.199 -4.716 5.500 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.196 -6.065 5.990 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.305 -6.737 4.603 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.794 -5.800 4.335 1.00 0.00 H new ATOM 171 N THR A 14 5.511 -2.745 4.346 1.00 0.00 N ATOM 172 CA THR A 14 6.355 -1.557 4.639 1.00 0.00 C ATOM 173 C THR A 14 6.325 -0.645 3.416 1.00 0.00 C ATOM 174 O THR A 14 5.571 -0.865 2.489 1.00 0.00 O ATOM 175 CB THR A 14 7.795 -2.001 4.909 1.00 0.00 C ATOM 176 OG1 THR A 14 7.804 -3.370 5.291 1.00 0.00 O ATOM 177 CG2 THR A 14 8.389 -1.150 6.031 1.00 0.00 C ATOM 0 H THR A 14 5.435 -2.977 3.356 1.00 0.00 H new ATOM 0 HA THR A 14 5.978 -1.032 5.517 1.00 0.00 H new ATOM 0 HB THR A 14 8.391 -1.874 4.006 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.726 -3.656 5.463 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.414 -1.466 6.223 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.382 -0.101 5.735 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.795 -1.275 6.936 1.00 0.00 H new ATOM 185 N LYS A 15 7.135 0.371 3.391 1.00 0.00 N ATOM 186 CA LYS A 15 7.137 1.274 2.208 1.00 0.00 C ATOM 187 C LYS A 15 7.794 0.550 1.032 1.00 0.00 C ATOM 188 O LYS A 15 7.541 0.855 -0.116 1.00 0.00 O ATOM 189 CB LYS A 15 7.907 2.557 2.533 1.00 0.00 C ATOM 190 CG LYS A 15 9.408 2.266 2.571 1.00 0.00 C ATOM 191 CD LYS A 15 10.173 3.575 2.777 1.00 0.00 C ATOM 192 CE LYS A 15 10.893 3.541 4.126 1.00 0.00 C ATOM 193 NZ LYS A 15 12.338 3.842 3.926 1.00 0.00 N ATOM 0 H LYS A 15 7.792 0.616 4.132 1.00 0.00 H new ATOM 0 HA LYS A 15 6.113 1.540 1.946 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.694 3.319 1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.580 2.955 3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.634 1.569 3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.721 1.791 1.641 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.894 3.717 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.485 4.420 2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.450 4.269 4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.775 2.561 4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.828 3.819 4.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.756 3.131 3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.441 4.786 3.503 1.00 0.00 H new ATOM 207 N GLU A 16 8.625 -0.421 1.306 1.00 0.00 N ATOM 208 CA GLU A 16 9.277 -1.172 0.197 1.00 0.00 C ATOM 209 C GLU A 16 8.188 -1.858 -0.629 1.00 0.00 C ATOM 210 O GLU A 16 8.171 -1.782 -1.841 1.00 0.00 O ATOM 211 CB GLU A 16 10.224 -2.229 0.776 1.00 0.00 C ATOM 212 CG GLU A 16 11.589 -2.118 0.095 1.00 0.00 C ATOM 213 CD GLU A 16 12.623 -2.922 0.888 1.00 0.00 C ATOM 214 OE1 GLU A 16 12.376 -4.092 1.130 1.00 0.00 O ATOM 215 OE2 GLU A 16 13.644 -2.353 1.238 1.00 0.00 O ATOM 0 H GLU A 16 8.879 -0.724 2.246 1.00 0.00 H new ATOM 0 HA GLU A 16 9.850 -0.489 -0.430 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.330 -2.088 1.852 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.810 -3.226 0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.529 -2.491 -0.927 1.00 0.00 H new ATOM 0 HG3 GLU A 16 11.893 -1.073 0.035 1.00 0.00 H new ATOM 222 N GLU A 17 7.272 -2.518 0.026 1.00 0.00 N ATOM 223 CA GLU A 17 6.172 -3.203 -0.708 1.00 0.00 C ATOM 224 C GLU A 17 5.145 -2.157 -1.147 1.00 0.00 C ATOM 225 O GLU A 17 4.460 -2.318 -2.135 1.00 0.00 O ATOM 226 CB GLU A 17 5.504 -4.225 0.212 1.00 0.00 C ATOM 227 CG GLU A 17 6.575 -5.040 0.939 1.00 0.00 C ATOM 228 CD GLU A 17 6.877 -6.314 0.144 1.00 0.00 C ATOM 229 OE1 GLU A 17 6.014 -6.739 -0.606 1.00 0.00 O ATOM 230 OE2 GLU A 17 7.967 -6.841 0.299 1.00 0.00 O ATOM 0 H GLU A 17 7.239 -2.612 1.041 1.00 0.00 H new ATOM 0 HA GLU A 17 6.572 -3.717 -1.582 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.867 -3.716 0.935 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.861 -4.887 -0.369 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.482 -4.447 1.054 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.233 -5.297 1.942 1.00 0.00 H new ATOM 237 N CYS A 18 5.039 -1.085 -0.411 1.00 0.00 N ATOM 238 CA CYS A 18 4.069 -0.009 -0.768 1.00 0.00 C ATOM 239 C CYS A 18 4.453 0.609 -2.101 1.00 0.00 C ATOM 240 O CYS A 18 3.627 1.095 -2.839 1.00 0.00 O ATOM 241 CB CYS A 18 4.138 1.082 0.276 1.00 0.00 C ATOM 242 SG CYS A 18 2.691 2.152 0.100 1.00 0.00 S ATOM 0 H CYS A 18 5.588 -0.906 0.430 1.00 0.00 H new ATOM 0 HA CYS A 18 3.069 -0.439 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.166 0.647 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.053 1.662 0.155 1.00 0.00 H new ATOM 247 N SER A 19 5.714 0.603 -2.395 1.00 0.00 N ATOM 248 CA SER A 19 6.197 1.201 -3.676 1.00 0.00 C ATOM 249 C SER A 19 5.840 0.279 -4.840 1.00 0.00 C ATOM 250 O SER A 19 6.192 0.528 -5.977 1.00 0.00 O ATOM 251 CB SER A 19 7.714 1.365 -3.612 1.00 0.00 C ATOM 252 OG SER A 19 8.041 2.749 -3.605 1.00 0.00 O ATOM 0 H SER A 19 6.444 0.208 -1.802 1.00 0.00 H new ATOM 0 HA SER A 19 5.725 2.172 -3.825 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.105 0.883 -2.716 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.180 0.875 -4.467 1.00 0.00 H new ATOM 0 HG SER A 19 9.014 2.855 -3.562 1.00 0.00 H new ATOM 258 N LYS A 20 5.160 -0.792 -4.561 1.00 0.00 N ATOM 259 CA LYS A 20 4.790 -1.747 -5.623 1.00 0.00 C ATOM 260 C LYS A 20 3.307 -1.588 -5.982 1.00 0.00 C ATOM 261 O LYS A 20 2.942 -1.593 -7.141 1.00 0.00 O ATOM 262 CB LYS A 20 5.050 -3.152 -5.091 1.00 0.00 C ATOM 263 CG LYS A 20 4.410 -4.186 -6.017 1.00 0.00 C ATOM 264 CD LYS A 20 5.503 -5.028 -6.677 1.00 0.00 C ATOM 265 CE LYS A 20 6.267 -4.168 -7.688 1.00 0.00 C ATOM 266 NZ LYS A 20 7.614 -3.838 -7.143 1.00 0.00 N ATOM 0 H LYS A 20 4.842 -1.046 -3.626 1.00 0.00 H new ATOM 0 HA LYS A 20 5.378 -1.563 -6.522 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.123 -3.330 -5.019 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.642 -3.250 -4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.734 -4.827 -5.451 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.812 -3.686 -6.779 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.187 -5.414 -5.921 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.061 -5.890 -7.177 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.366 -4.701 -8.633 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.713 -3.253 -7.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.272 -3.661 -7.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.549 -2.988 -6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.962 -4.635 -6.573 1.00 0.00 H new ATOM 280 N THR A 21 2.445 -1.461 -5.006 1.00 0.00 N ATOM 281 CA THR A 21 0.994 -1.321 -5.323 1.00 0.00 C ATOM 282 C THR A 21 0.562 0.137 -5.212 1.00 0.00 C ATOM 283 O THR A 21 -0.480 0.529 -5.698 1.00 0.00 O ATOM 284 CB THR A 21 0.171 -2.184 -4.365 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.210 -1.900 -4.541 1.00 0.00 O ATOM 286 CG2 THR A 21 0.578 -1.878 -2.925 1.00 0.00 C ATOM 0 H THR A 21 2.680 -1.448 -4.014 1.00 0.00 H new ATOM 0 HA THR A 21 0.824 -1.656 -6.346 1.00 0.00 H new ATOM 0 HB THR A 21 0.354 -3.238 -4.575 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.738 -2.453 -3.929 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.009 -2.493 -2.243 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.637 -2.098 -2.792 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.396 -0.825 -2.711 1.00 0.00 H new ATOM 294 N CYS A 22 1.360 0.940 -4.592 1.00 0.00 N ATOM 295 CA CYS A 22 1.008 2.389 -4.460 1.00 0.00 C ATOM 296 C CYS A 22 2.282 3.230 -4.409 1.00 0.00 C ATOM 297 O CYS A 22 3.385 2.722 -4.454 1.00 0.00 O ATOM 298 CB CYS A 22 0.197 2.657 -3.177 1.00 0.00 C ATOM 299 SG CYS A 22 -0.411 1.112 -2.454 1.00 0.00 S ATOM 0 H CYS A 22 2.246 0.667 -4.166 1.00 0.00 H new ATOM 0 HA CYS A 22 0.404 2.660 -5.326 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.820 3.181 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.645 3.311 -3.405 1.00 0.00 H new ATOM 304 N THR A 23 2.131 4.518 -4.301 1.00 0.00 N ATOM 305 CA THR A 23 3.316 5.414 -4.223 1.00 0.00 C ATOM 306 C THR A 23 3.340 6.079 -2.851 1.00 0.00 C ATOM 307 O THR A 23 4.287 6.739 -2.472 1.00 0.00 O ATOM 308 CB THR A 23 3.208 6.488 -5.300 1.00 0.00 C ATOM 309 OG1 THR A 23 2.961 5.875 -6.558 1.00 0.00 O ATOM 310 CG2 THR A 23 4.508 7.290 -5.363 1.00 0.00 C ATOM 0 H THR A 23 1.229 4.993 -4.263 1.00 0.00 H new ATOM 0 HA THR A 23 4.229 4.837 -4.374 1.00 0.00 H new ATOM 0 HB THR A 23 2.385 7.161 -5.058 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.890 6.565 -7.250 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.426 8.056 -6.134 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.690 7.764 -4.398 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.336 6.623 -5.602 1.00 0.00 H new ATOM 318 N LYS A 24 2.286 5.908 -2.116 1.00 0.00 N ATOM 319 CA LYS A 24 2.188 6.518 -0.763 1.00 0.00 C ATOM 320 C LYS A 24 1.342 5.605 0.137 1.00 0.00 C ATOM 321 O LYS A 24 0.675 4.713 -0.347 1.00 0.00 O ATOM 322 CB LYS A 24 1.504 7.883 -0.896 1.00 0.00 C ATOM 323 CG LYS A 24 2.541 8.945 -1.271 1.00 0.00 C ATOM 324 CD LYS A 24 2.852 9.814 -0.052 1.00 0.00 C ATOM 325 CE LYS A 24 2.676 11.290 -0.417 1.00 0.00 C ATOM 326 NZ LYS A 24 3.566 11.630 -1.563 1.00 0.00 N ATOM 0 H LYS A 24 1.472 5.362 -2.398 1.00 0.00 H new ATOM 0 HA LYS A 24 3.179 6.639 -0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.724 7.837 -1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.018 8.150 0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.452 8.467 -1.631 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.164 9.564 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.190 9.551 0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.872 9.632 0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.637 11.489 -0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.915 11.918 0.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.874 12.620 -1.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.398 11.006 -1.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.047 11.502 -2.455 1.00 0.00 H new ATOM 340 N PRO A 25 1.379 5.868 1.419 1.00 0.00 N ATOM 341 CA PRO A 25 0.603 5.098 2.412 1.00 0.00 C ATOM 342 C PRO A 25 -0.862 5.433 2.305 1.00 0.00 C ATOM 343 O PRO A 25 -1.347 6.400 2.857 1.00 0.00 O ATOM 344 CB PRO A 25 1.199 5.526 3.754 1.00 0.00 C ATOM 345 CG PRO A 25 1.884 6.889 3.512 1.00 0.00 C ATOM 346 CD PRO A 25 2.187 6.962 2.003 1.00 0.00 C ATOM 0 HA PRO A 25 0.663 4.019 2.271 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.423 5.611 4.514 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.917 4.789 4.113 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.235 7.710 3.818 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.800 6.972 4.097 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.908 7.930 1.587 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.249 6.824 1.803 1.00 0.00 H new ATOM 354 N CYS A 26 -1.561 4.598 1.596 1.00 0.00 N ATOM 355 CA CYS A 26 -3.012 4.767 1.431 1.00 0.00 C ATOM 356 C CYS A 26 -3.614 4.899 2.829 1.00 0.00 C ATOM 357 O CYS A 26 -2.917 5.136 3.794 1.00 0.00 O ATOM 358 CB CYS A 26 -3.558 3.509 0.749 1.00 0.00 C ATOM 359 SG CYS A 26 -3.261 3.588 -1.048 1.00 0.00 S ATOM 0 H CYS A 26 -1.170 3.788 1.115 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.256 5.644 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.078 2.623 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.626 3.415 0.945 1.00 0.00 H new ATOM 364 N SER A 27 -4.883 4.720 2.981 1.00 0.00 N ATOM 365 CA SER A 27 -5.445 4.826 4.350 1.00 0.00 C ATOM 366 C SER A 27 -5.215 3.513 5.105 1.00 0.00 C ATOM 367 O SER A 27 -5.943 3.197 6.026 1.00 0.00 O ATOM 368 CB SER A 27 -6.943 5.114 4.275 1.00 0.00 C ATOM 369 OG SER A 27 -7.653 3.884 4.205 1.00 0.00 O ATOM 0 H SER A 27 -5.549 4.509 2.238 1.00 0.00 H new ATOM 0 HA SER A 27 -4.948 5.640 4.877 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.261 5.682 5.150 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.164 5.726 3.400 1.00 0.00 H new ATOM 0 HG SER A 27 -7.546 3.396 5.048 1.00 0.00 H new ATOM 375 N CYS A 28 -4.228 2.723 4.732 1.00 0.00 N ATOM 376 CA CYS A 28 -4.034 1.432 5.469 1.00 0.00 C ATOM 377 C CYS A 28 -2.565 1.007 5.494 1.00 0.00 C ATOM 378 O CYS A 28 -2.131 0.345 6.416 1.00 0.00 O ATOM 379 CB CYS A 28 -4.841 0.337 4.784 1.00 0.00 C ATOM 380 SG CYS A 28 -4.867 0.655 3.008 1.00 0.00 S ATOM 0 H CYS A 28 -3.570 2.909 3.975 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.368 1.583 6.496 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.400 -0.639 4.986 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.857 0.315 5.178 1.00 0.00 H new ATOM 385 N CYS A 29 -1.788 1.363 4.508 1.00 0.00 N ATOM 386 CA CYS A 29 -0.384 0.961 4.517 1.00 0.00 C ATOM 387 C CYS A 29 0.273 1.590 5.774 1.00 0.00 C ATOM 388 O CYS A 29 -0.428 1.882 6.720 1.00 0.00 O ATOM 389 CB CYS A 29 0.258 1.460 3.236 1.00 0.00 C ATOM 390 SG CYS A 29 -0.863 1.474 1.799 1.00 0.00 S ATOM 0 H CYS A 29 -2.080 1.916 3.702 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.261 -0.121 4.560 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.634 2.470 3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.119 0.833 3.005 1.00 0.00 H new ATOM 395 N PRO A 30 1.581 1.790 5.787 1.00 0.00 N ATOM 396 CA PRO A 30 2.254 2.380 6.966 1.00 0.00 C ATOM 397 C PRO A 30 1.933 3.874 7.094 1.00 0.00 C ATOM 398 O PRO A 30 1.648 4.545 6.124 1.00 0.00 O ATOM 399 CB PRO A 30 3.741 2.164 6.677 1.00 0.00 C ATOM 400 CG PRO A 30 3.851 1.997 5.149 1.00 0.00 C ATOM 401 CD PRO A 30 2.510 1.471 4.676 1.00 0.00 C ATOM 0 HA PRO A 30 1.934 1.928 7.905 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.334 3.012 7.022 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.116 1.281 7.195 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.085 2.948 4.671 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.652 1.304 4.891 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.200 1.950 3.747 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.548 0.399 4.484 1.00 0.00 H new ATOM 409 N LYS A 31 1.984 4.398 8.289 1.00 0.00 N ATOM 410 CA LYS A 31 1.688 5.846 8.483 1.00 0.00 C ATOM 411 C LYS A 31 2.915 6.670 8.090 1.00 0.00 C ATOM 412 O LYS A 31 3.895 6.074 7.673 1.00 0.00 O ATOM 413 CB LYS A 31 1.350 6.102 9.953 1.00 0.00 C ATOM 414 CG LYS A 31 2.434 5.486 10.839 1.00 0.00 C ATOM 415 CD LYS A 31 1.799 4.476 11.797 1.00 0.00 C ATOM 416 CE LYS A 31 2.300 3.070 11.462 1.00 0.00 C ATOM 417 NZ LYS A 31 2.910 2.460 12.678 1.00 0.00 N ATOM 418 OXT LYS A 31 2.856 7.882 8.213 1.00 0.00 O ATOM 0 H LYS A 31 2.218 3.885 9.139 1.00 0.00 H new ATOM 0 HA LYS A 31 0.841 6.134 7.860 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.278 7.173 10.140 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.379 5.670 10.195 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.186 4.995 10.222 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.944 6.267 11.403 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.051 4.728 12.827 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.713 4.515 11.716 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.475 2.453 11.107 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.034 3.115 10.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.251 1.504 12.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.707 3.046 12.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.197 2.404 13.433 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 0.591 0.775 -0.158 1.00 0.00 CD HETATM 434 CD CD A 102 -2.770 -0.182 1.894 1.00 0.00 CD HETATM 435 CD CD A 106 -2.871 1.271 -2.024 1.00 0.00 CD