USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=11 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 Set 1.1: A 1 SER N :NH3+ 142:sc= 0.226 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot -160:sc= -2.34! 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 USER MOD Single : A 8 SER OG : rot 180:sc= -0.0181 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.112) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.137 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -42:sc= 0.166 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 83:sc= -0.551 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.0507 (180deg=-0.513) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.077 5.076 1.750 1.00 0.00 N ATOM 2 CA SER A 1 -8.747 3.811 1.335 1.00 0.00 C ATOM 3 C SER A 1 -7.797 2.996 0.457 1.00 0.00 C ATOM 4 O SER A 1 -7.264 3.494 -0.515 1.00 0.00 O ATOM 5 CB SER A 1 -10.020 4.146 0.557 1.00 0.00 C ATOM 6 OG SER A 1 -11.075 3.300 0.993 1.00 0.00 O ATOM 0 H1 SER A 1 -8.770 5.852 1.750 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.683 4.963 2.706 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.310 5.297 1.084 1.00 0.00 H new ATOM 0 HA SER A 1 -9.008 3.225 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 1 -10.289 5.191 0.711 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.852 4.015 -0.512 1.00 0.00 H new ATOM 0 HG SER A 1 -11.892 3.514 0.497 1.00 0.00 H new ATOM 14 N PRO A 2 -7.611 1.762 0.847 1.00 0.00 N ATOM 15 CA PRO A 2 -6.733 0.823 0.153 1.00 0.00 C ATOM 16 C PRO A 2 -7.325 0.309 -1.144 1.00 0.00 C ATOM 17 O PRO A 2 -8.522 0.181 -1.313 1.00 0.00 O ATOM 18 CB PRO A 2 -6.436 -0.242 1.202 1.00 0.00 C ATOM 19 CG PRO A 2 -7.519 -0.105 2.295 1.00 0.00 C ATOM 20 CD PRO A 2 -8.273 1.186 2.027 1.00 0.00 C ATOM 0 HA PRO A 2 -5.810 1.281 -0.203 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.457 -1.238 0.759 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.441 -0.102 1.624 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.198 -0.958 2.272 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.065 -0.086 3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.329 0.996 1.836 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.220 1.861 2.881 1.00 0.00 H new ATOM 28 N CYS A 3 -6.455 0.094 -2.091 1.00 0.00 N ATOM 29 CA CYS A 3 -6.883 -0.325 -3.443 1.00 0.00 C ATOM 30 C CYS A 3 -7.371 -1.774 -3.478 1.00 0.00 C ATOM 31 O CYS A 3 -7.651 -2.388 -2.467 1.00 0.00 O ATOM 32 CB CYS A 3 -5.721 -0.113 -4.424 1.00 0.00 C ATOM 33 SG CYS A 3 -4.205 -0.941 -3.854 1.00 0.00 S ATOM 0 H CYS A 3 -5.446 0.195 -1.976 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.733 0.290 -3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.998 -0.496 -5.406 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.532 0.954 -4.540 1.00 0.00 H new ATOM 38 N GLN A 4 -7.520 -2.289 -4.665 1.00 0.00 N ATOM 39 CA GLN A 4 -8.049 -3.680 -4.854 1.00 0.00 C ATOM 40 C GLN A 4 -6.971 -4.736 -4.612 1.00 0.00 C ATOM 41 O GLN A 4 -7.157 -5.901 -4.900 1.00 0.00 O ATOM 42 CB GLN A 4 -8.543 -3.815 -6.288 1.00 0.00 C ATOM 43 CG GLN A 4 -7.361 -3.672 -7.249 1.00 0.00 C ATOM 44 CD GLN A 4 -7.875 -3.470 -8.676 1.00 0.00 C ATOM 45 OE1 GLN A 4 -8.061 -2.352 -9.114 1.00 0.00 O ATOM 46 NE2 GLN A 4 -8.109 -4.511 -9.426 1.00 0.00 N ATOM 0 H GLN A 4 -7.295 -1.801 -5.532 1.00 0.00 H new ATOM 0 HA GLN A 4 -8.852 -3.842 -4.135 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.025 -4.782 -6.429 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.292 -3.052 -6.499 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.740 -2.826 -6.953 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -6.732 -4.561 -7.202 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.953 -5.450 -9.059 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.448 -4.386 -10.380 1.00 0.00 H new ATOM 55 N LYS A 5 -5.858 -4.346 -4.093 1.00 0.00 N ATOM 56 CA LYS A 5 -4.769 -5.333 -3.837 1.00 0.00 C ATOM 57 C LYS A 5 -4.236 -5.140 -2.422 1.00 0.00 C ATOM 58 O LYS A 5 -3.261 -5.743 -2.019 1.00 0.00 O ATOM 59 CB LYS A 5 -3.636 -5.094 -4.830 1.00 0.00 C ATOM 60 CG LYS A 5 -3.743 -6.089 -5.987 1.00 0.00 C ATOM 61 CD LYS A 5 -2.744 -5.708 -7.082 1.00 0.00 C ATOM 62 CE LYS A 5 -3.495 -5.438 -8.387 1.00 0.00 C ATOM 63 NZ LYS A 5 -2.552 -4.886 -9.400 1.00 0.00 N ATOM 0 H LYS A 5 -5.643 -3.384 -3.830 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.157 -6.345 -3.950 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.683 -4.074 -5.210 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.673 -5.205 -4.331 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.541 -7.099 -5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.756 -6.089 -6.388 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.182 -4.823 -6.784 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.022 -6.511 -7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.944 -6.359 -8.757 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.309 -4.735 -8.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.063 -4.703 -10.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.143 -3.998 -9.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.790 -5.572 -9.575 1.00 0.00 H new ATOM 77 N CYS A 6 -4.852 -4.272 -1.684 1.00 0.00 N ATOM 78 CA CYS A 6 -4.394 -3.975 -0.317 1.00 0.00 C ATOM 79 C CYS A 6 -5.379 -4.529 0.708 1.00 0.00 C ATOM 80 O CYS A 6 -5.072 -4.642 1.878 1.00 0.00 O ATOM 81 CB CYS A 6 -4.364 -2.465 -0.215 1.00 0.00 C ATOM 82 SG CYS A 6 -2.670 -1.896 -0.382 1.00 0.00 S ATOM 0 H CYS A 6 -5.673 -3.745 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.421 -4.424 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.987 -2.024 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.775 -2.145 0.742 1.00 0.00 H new ATOM 87 N THR A 7 -6.569 -4.850 0.289 1.00 0.00 N ATOM 88 CA THR A 7 -7.573 -5.366 1.258 1.00 0.00 C ATOM 89 C THR A 7 -6.975 -6.494 2.070 1.00 0.00 C ATOM 90 O THR A 7 -6.278 -6.269 3.040 1.00 0.00 O ATOM 91 CB THR A 7 -8.822 -5.848 0.513 1.00 0.00 C ATOM 92 OG1 THR A 7 -9.454 -4.741 -0.117 1.00 0.00 O ATOM 93 CG2 THR A 7 -9.791 -6.495 1.504 1.00 0.00 C ATOM 0 H THR A 7 -6.889 -4.778 -0.677 1.00 0.00 H new ATOM 0 HA THR A 7 -7.860 -4.562 1.935 1.00 0.00 H new ATOM 0 HB THR A 7 -8.535 -6.580 -0.242 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.252 -5.049 -0.595 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.679 -6.838 0.973 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.306 -7.344 1.986 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.079 -5.765 2.260 1.00 0.00 H new ATOM 101 N SER A 8 -7.205 -7.703 1.680 1.00 0.00 N ATOM 102 CA SER A 8 -6.606 -8.822 2.433 1.00 0.00 C ATOM 103 C SER A 8 -5.246 -9.093 1.814 1.00 0.00 C ATOM 104 O SER A 8 -4.752 -10.203 1.836 1.00 0.00 O ATOM 105 CB SER A 8 -7.487 -10.066 2.314 1.00 0.00 C ATOM 106 OG SER A 8 -8.822 -9.730 2.662 1.00 0.00 O ATOM 0 H SER A 8 -7.778 -7.966 0.878 1.00 0.00 H new ATOM 0 HA SER A 8 -6.514 -8.574 3.490 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.451 -10.455 1.296 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.115 -10.853 2.970 1.00 0.00 H new ATOM 0 HG SER A 8 -9.390 -10.525 2.585 1.00 0.00 H new ATOM 112 N GLY A 9 -4.638 -8.085 1.233 1.00 0.00 N ATOM 113 CA GLY A 9 -3.314 -8.328 0.595 1.00 0.00 C ATOM 114 C GLY A 9 -2.421 -7.084 0.626 1.00 0.00 C ATOM 115 O GLY A 9 -1.855 -6.707 -0.381 1.00 0.00 O ATOM 0 H GLY A 9 -4.993 -7.130 1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.810 -9.148 1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.462 -8.641 -0.438 1.00 0.00 H new ATOM 119 N CYS A 10 -2.241 -6.457 1.759 1.00 0.00 N ATOM 120 CA CYS A 10 -1.328 -5.278 1.778 1.00 0.00 C ATOM 121 C CYS A 10 0.095 -5.797 1.608 1.00 0.00 C ATOM 122 O CYS A 10 0.641 -6.436 2.486 1.00 0.00 O ATOM 123 CB CYS A 10 -1.429 -4.515 3.096 1.00 0.00 C ATOM 124 SG CYS A 10 -0.439 -3.002 2.962 1.00 0.00 S ATOM 0 H CYS A 10 -2.674 -6.702 2.650 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.605 -4.593 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.469 -4.269 3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.069 -5.132 3.919 1.00 0.00 H new ATOM 129 N LYS A 11 0.685 -5.569 0.473 1.00 0.00 N ATOM 130 CA LYS A 11 2.061 -6.100 0.239 1.00 0.00 C ATOM 131 C LYS A 11 3.143 -5.052 0.544 1.00 0.00 C ATOM 132 O LYS A 11 4.319 -5.353 0.492 1.00 0.00 O ATOM 133 CB LYS A 11 2.186 -6.540 -1.220 1.00 0.00 C ATOM 134 CG LYS A 11 1.255 -7.727 -1.477 1.00 0.00 C ATOM 135 CD LYS A 11 1.967 -8.753 -2.362 1.00 0.00 C ATOM 136 CE LYS A 11 2.513 -8.060 -3.612 1.00 0.00 C ATOM 137 NZ LYS A 11 1.377 -7.611 -4.467 1.00 0.00 N ATOM 0 H LYS A 11 0.281 -5.042 -0.301 1.00 0.00 H new ATOM 0 HA LYS A 11 2.214 -6.943 0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.931 -5.714 -1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.217 -6.818 -1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.964 -8.186 -0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.340 -7.387 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.781 -9.223 -1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.275 -9.546 -2.646 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.128 -7.206 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.154 -8.743 -4.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.742 -7.279 -5.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.724 -8.405 -4.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.872 -6.835 -3.994 1.00 0.00 H new ATOM 151 N CYS A 12 2.787 -3.831 0.838 1.00 0.00 N ATOM 152 CA CYS A 12 3.814 -2.819 1.108 1.00 0.00 C ATOM 153 C CYS A 12 4.308 -2.915 2.552 1.00 0.00 C ATOM 154 O CYS A 12 3.571 -2.685 3.490 1.00 0.00 O ATOM 155 CB CYS A 12 3.201 -1.447 0.889 1.00 0.00 C ATOM 156 SG CYS A 12 2.023 -1.481 -0.478 1.00 0.00 S ATOM 0 H CYS A 12 1.823 -3.502 0.900 1.00 0.00 H new ATOM 0 HA CYS A 12 4.660 -2.982 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.699 -1.119 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.987 -0.722 0.679 1.00 0.00 H new ATOM 161 N ALA A 13 5.564 -3.213 2.733 1.00 0.00 N ATOM 162 CA ALA A 13 6.124 -3.278 4.110 1.00 0.00 C ATOM 163 C ALA A 13 6.752 -1.918 4.413 1.00 0.00 C ATOM 164 O ALA A 13 6.893 -1.515 5.551 1.00 0.00 O ATOM 165 CB ALA A 13 7.191 -4.373 4.186 1.00 0.00 C ATOM 0 H ALA A 13 6.228 -3.415 1.985 1.00 0.00 H new ATOM 0 HA ALA A 13 5.343 -3.511 4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.597 -4.416 5.197 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.744 -5.335 3.934 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.993 -4.149 3.482 1.00 0.00 H new ATOM 171 N THR A 14 7.114 -1.209 3.379 1.00 0.00 N ATOM 172 CA THR A 14 7.719 0.140 3.541 1.00 0.00 C ATOM 173 C THR A 14 7.262 1.002 2.363 1.00 0.00 C ATOM 174 O THR A 14 6.809 0.492 1.358 1.00 0.00 O ATOM 175 CB THR A 14 9.247 0.024 3.536 1.00 0.00 C ATOM 176 OG1 THR A 14 9.819 1.312 3.350 1.00 0.00 O ATOM 177 CG2 THR A 14 9.685 -0.900 2.399 1.00 0.00 C ATOM 0 H THR A 14 7.013 -1.515 2.411 1.00 0.00 H new ATOM 0 HA THR A 14 7.407 0.588 4.484 1.00 0.00 H new ATOM 0 HB THR A 14 9.584 -0.388 4.487 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.796 1.239 3.348 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.772 -0.983 2.395 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.247 -1.887 2.543 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.349 -0.490 1.447 1.00 0.00 H new ATOM 185 N LYS A 15 7.364 2.297 2.467 1.00 0.00 N ATOM 186 CA LYS A 15 6.919 3.160 1.335 1.00 0.00 C ATOM 187 C LYS A 15 7.633 2.728 0.054 1.00 0.00 C ATOM 188 O LYS A 15 7.171 2.987 -1.039 1.00 0.00 O ATOM 189 CB LYS A 15 7.253 4.620 1.641 1.00 0.00 C ATOM 190 CG LYS A 15 6.934 4.918 3.107 1.00 0.00 C ATOM 191 CD LYS A 15 6.037 6.154 3.193 1.00 0.00 C ATOM 192 CE LYS A 15 6.890 7.415 3.051 1.00 0.00 C ATOM 193 NZ LYS A 15 7.382 7.833 4.394 1.00 0.00 N ATOM 0 H LYS A 15 7.733 2.793 3.278 1.00 0.00 H new ATOM 0 HA LYS A 15 5.842 3.057 1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.307 4.813 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.678 5.280 0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.437 4.062 3.563 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.856 5.085 3.664 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.281 6.123 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.507 6.166 4.145 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.732 7.225 2.386 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.303 8.216 2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.963 8.691 4.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.571 8.030 5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.956 7.070 4.806 1.00 0.00 H new ATOM 207 N GLU A 16 8.751 2.066 0.176 1.00 0.00 N ATOM 208 CA GLU A 16 9.477 1.616 -1.043 1.00 0.00 C ATOM 209 C GLU A 16 8.586 0.647 -1.822 1.00 0.00 C ATOM 210 O GLU A 16 8.342 0.825 -2.998 1.00 0.00 O ATOM 211 CB GLU A 16 10.776 0.914 -0.640 1.00 0.00 C ATOM 212 CG GLU A 16 11.743 0.915 -1.828 1.00 0.00 C ATOM 213 CD GLU A 16 12.871 -0.087 -1.572 1.00 0.00 C ATOM 214 OE1 GLU A 16 12.569 -1.205 -1.189 1.00 0.00 O ATOM 215 OE2 GLU A 16 14.018 0.282 -1.765 1.00 0.00 O ATOM 0 H GLU A 16 9.191 1.819 1.063 1.00 0.00 H new ATOM 0 HA GLU A 16 9.718 2.476 -1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.228 1.422 0.212 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.568 -0.109 -0.327 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.211 0.654 -2.743 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.156 1.913 -1.973 1.00 0.00 H new ATOM 222 N GLU A 17 8.086 -0.370 -1.173 1.00 0.00 N ATOM 223 CA GLU A 17 7.197 -1.337 -1.878 1.00 0.00 C ATOM 224 C GLU A 17 5.852 -0.662 -2.138 1.00 0.00 C ATOM 225 O GLU A 17 5.127 -1.019 -3.045 1.00 0.00 O ATOM 226 CB GLU A 17 6.989 -2.573 -1.003 1.00 0.00 C ATOM 227 CG GLU A 17 8.335 -3.019 -0.430 1.00 0.00 C ATOM 228 CD GLU A 17 8.559 -4.503 -0.729 1.00 0.00 C ATOM 229 OE1 GLU A 17 7.811 -5.048 -1.524 1.00 0.00 O ATOM 230 OE2 GLU A 17 9.475 -5.068 -0.157 1.00 0.00 O ATOM 0 H GLU A 17 8.254 -0.572 -0.188 1.00 0.00 H new ATOM 0 HA GLU A 17 7.650 -1.641 -2.821 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.293 -2.348 -0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.546 -3.378 -1.590 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.140 -2.426 -0.864 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.357 -2.848 0.646 1.00 0.00 H new ATOM 237 N CYS A 18 5.521 0.317 -1.343 1.00 0.00 N ATOM 238 CA CYS A 18 4.232 1.037 -1.528 1.00 0.00 C ATOM 239 C CYS A 18 4.249 1.791 -2.845 1.00 0.00 C ATOM 240 O CYS A 18 3.245 1.964 -3.493 1.00 0.00 O ATOM 241 CB CYS A 18 4.065 2.060 -0.428 1.00 0.00 C ATOM 242 SG CYS A 18 2.360 2.658 -0.459 1.00 0.00 S ATOM 0 H CYS A 18 6.093 0.651 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 18 3.422 0.308 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.294 1.616 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.760 2.888 -0.571 1.00 0.00 H new ATOM 247 N SER A 19 5.390 2.260 -3.225 1.00 0.00 N ATOM 248 CA SER A 19 5.494 3.029 -4.497 1.00 0.00 C ATOM 249 C SER A 19 5.336 2.071 -5.674 1.00 0.00 C ATOM 250 O SER A 19 5.315 2.474 -6.821 1.00 0.00 O ATOM 251 CB SER A 19 6.864 3.700 -4.576 1.00 0.00 C ATOM 252 OG SER A 19 6.873 4.627 -5.655 1.00 0.00 O ATOM 0 H SER A 19 6.265 2.148 -2.713 1.00 0.00 H new ATOM 0 HA SER A 19 4.714 3.789 -4.530 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.085 4.212 -3.640 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.641 2.950 -4.720 1.00 0.00 H new ATOM 0 HG SER A 19 6.428 4.229 -6.432 1.00 0.00 H new ATOM 258 N LYS A 20 5.250 0.802 -5.397 1.00 0.00 N ATOM 259 CA LYS A 20 5.125 -0.193 -6.476 1.00 0.00 C ATOM 260 C LYS A 20 3.684 -0.719 -6.567 1.00 0.00 C ATOM 261 O LYS A 20 3.267 -1.213 -7.596 1.00 0.00 O ATOM 262 CB LYS A 20 6.076 -1.334 -6.145 1.00 0.00 C ATOM 263 CG LYS A 20 5.945 -2.417 -7.203 1.00 0.00 C ATOM 264 CD LYS A 20 7.336 -2.828 -7.691 1.00 0.00 C ATOM 265 CE LYS A 20 7.811 -4.053 -6.907 1.00 0.00 C ATOM 266 NZ LYS A 20 8.729 -4.867 -7.755 1.00 0.00 N ATOM 0 H LYS A 20 5.262 0.414 -4.454 1.00 0.00 H new ATOM 0 HA LYS A 20 5.371 0.257 -7.438 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.102 -0.968 -6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.846 -1.741 -5.160 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.423 -3.281 -6.791 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.348 -2.053 -8.039 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.307 -3.054 -8.757 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.037 -2.004 -7.559 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.323 -3.739 -5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.955 -4.654 -6.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.050 -5.699 -7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.226 -5.179 -8.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.552 -4.292 -8.027 1.00 0.00 H new ATOM 280 N THR A 21 2.919 -0.628 -5.507 1.00 0.00 N ATOM 281 CA THR A 21 1.513 -1.140 -5.563 1.00 0.00 C ATOM 282 C THR A 21 0.522 0.014 -5.426 1.00 0.00 C ATOM 283 O THR A 21 -0.642 -0.098 -5.756 1.00 0.00 O ATOM 284 CB THR A 21 1.289 -2.145 -4.431 1.00 0.00 C ATOM 285 OG1 THR A 21 1.208 -1.450 -3.195 1.00 0.00 O ATOM 286 CG2 THR A 21 2.455 -3.135 -4.386 1.00 0.00 C ATOM 0 H THR A 21 3.203 -0.226 -4.614 1.00 0.00 H new ATOM 0 HA THR A 21 1.354 -1.629 -6.524 1.00 0.00 H new ATOM 0 HB THR A 21 0.361 -2.689 -4.605 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.297 -1.110 -3.070 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.294 -3.850 -3.579 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.518 -3.667 -5.335 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.385 -2.594 -4.211 1.00 0.00 H new ATOM 294 N CYS A 22 0.990 1.115 -4.954 1.00 0.00 N ATOM 295 CA CYS A 22 0.112 2.314 -4.790 1.00 0.00 C ATOM 296 C CYS A 22 0.960 3.574 -4.941 1.00 0.00 C ATOM 297 O CYS A 22 2.114 3.522 -5.316 1.00 0.00 O ATOM 298 CB CYS A 22 -0.547 2.335 -3.399 1.00 0.00 C ATOM 299 SG CYS A 22 -0.555 0.682 -2.663 1.00 0.00 S ATOM 0 H CYS A 22 1.959 1.252 -4.666 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.669 2.273 -5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.010 3.025 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.569 2.705 -3.482 1.00 0.00 H new ATOM 304 N THR A 23 0.395 4.706 -4.633 1.00 0.00 N ATOM 305 CA THR A 23 1.158 5.981 -4.734 1.00 0.00 C ATOM 306 C THR A 23 1.239 6.628 -3.355 1.00 0.00 C ATOM 307 O THR A 23 1.944 7.595 -3.143 1.00 0.00 O ATOM 308 CB THR A 23 0.439 6.926 -5.691 1.00 0.00 C ATOM 309 OG1 THR A 23 0.182 6.253 -6.915 1.00 0.00 O ATOM 310 CG2 THR A 23 1.309 8.157 -5.952 1.00 0.00 C ATOM 0 H THR A 23 -0.569 4.804 -4.314 1.00 0.00 H new ATOM 0 HA THR A 23 2.162 5.778 -5.106 1.00 0.00 H new ATOM 0 HB THR A 23 -0.504 7.243 -5.246 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.282 6.859 -7.530 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.792 8.830 -6.636 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.501 8.673 -5.011 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.255 7.846 -6.395 1.00 0.00 H new ATOM 318 N LYS A 24 0.509 6.099 -2.427 1.00 0.00 N ATOM 319 CA LYS A 24 0.505 6.662 -1.047 1.00 0.00 C ATOM 320 C LYS A 24 0.066 5.569 -0.060 1.00 0.00 C ATOM 321 O LYS A 24 -0.233 4.463 -0.464 1.00 0.00 O ATOM 322 CB LYS A 24 -0.476 7.843 -0.974 1.00 0.00 C ATOM 323 CG LYS A 24 -0.848 8.317 -2.386 1.00 0.00 C ATOM 324 CD LYS A 24 -1.812 9.502 -2.292 1.00 0.00 C ATOM 325 CE LYS A 24 -1.234 10.693 -3.056 1.00 0.00 C ATOM 326 NZ LYS A 24 -1.392 11.929 -2.241 1.00 0.00 N ATOM 0 H LYS A 24 -0.096 5.289 -2.561 1.00 0.00 H new ATOM 0 HA LYS A 24 1.506 7.010 -0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.375 7.544 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.027 8.663 -0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.050 8.608 -2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.310 7.503 -2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.783 9.228 -2.705 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.974 9.770 -1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.180 10.521 -3.275 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.744 10.807 -4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.999 12.740 -2.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.401 12.094 -2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.886 11.817 -1.339 1.00 0.00 H new ATOM 340 N PRO A 25 0.030 5.916 1.205 1.00 0.00 N ATOM 341 CA PRO A 25 -0.378 4.989 2.279 1.00 0.00 C ATOM 342 C PRO A 25 -1.874 4.799 2.281 1.00 0.00 C ATOM 343 O PRO A 25 -2.622 5.566 2.853 1.00 0.00 O ATOM 344 CB PRO A 25 0.105 5.674 3.558 1.00 0.00 C ATOM 345 CG PRO A 25 0.258 7.175 3.219 1.00 0.00 C ATOM 346 CD PRO A 25 0.387 7.270 1.687 1.00 0.00 C ATOM 0 HA PRO A 25 0.042 3.990 2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -0.609 5.530 4.369 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.054 5.252 3.890 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.604 7.741 3.571 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.137 7.595 3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -0.282 8.027 1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 25 1.399 7.544 1.389 1.00 0.00 H new ATOM 354 N CYS A 26 -2.293 3.741 1.662 1.00 0.00 N ATOM 355 CA CYS A 26 -3.723 3.402 1.630 1.00 0.00 C ATOM 356 C CYS A 26 -4.193 3.346 3.085 1.00 0.00 C ATOM 357 O CYS A 26 -3.535 3.849 3.972 1.00 0.00 O ATOM 358 CB CYS A 26 -3.869 2.022 0.981 1.00 0.00 C ATOM 359 SG CYS A 26 -3.827 2.171 -0.835 1.00 0.00 S ATOM 0 H CYS A 26 -1.687 3.086 1.168 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.309 4.128 1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.065 1.367 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.807 1.563 1.294 1.00 0.00 H new ATOM 364 N SER A 27 -5.288 2.721 3.372 1.00 0.00 N ATOM 365 CA SER A 27 -5.701 2.656 4.797 1.00 0.00 C ATOM 366 C SER A 27 -4.987 1.482 5.471 1.00 0.00 C ATOM 367 O SER A 27 -5.472 0.933 6.440 1.00 0.00 O ATOM 368 CB SER A 27 -7.214 2.469 4.901 1.00 0.00 C ATOM 369 OG SER A 27 -7.864 3.460 4.115 1.00 0.00 O ATOM 0 H SER A 27 -5.906 2.261 2.703 1.00 0.00 H new ATOM 0 HA SER A 27 -5.431 3.588 5.294 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.494 1.474 4.556 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.531 2.547 5.941 1.00 0.00 H new ATOM 0 HG SER A 27 -8.793 3.557 4.413 1.00 0.00 H new ATOM 375 N CYS A 28 -3.845 1.068 4.965 1.00 0.00 N ATOM 376 CA CYS A 28 -3.151 -0.095 5.610 1.00 0.00 C ATOM 377 C CYS A 28 -1.634 -0.002 5.453 1.00 0.00 C ATOM 378 O CYS A 28 -0.897 -0.476 6.296 1.00 0.00 O ATOM 379 CB CYS A 28 -3.623 -1.388 4.960 1.00 0.00 C ATOM 380 SG CYS A 28 -3.968 -1.069 3.221 1.00 0.00 S ATOM 0 H CYS A 28 -3.375 1.473 4.155 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.395 -0.080 6.672 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.860 -2.160 5.058 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.518 -1.758 5.461 1.00 0.00 H new ATOM 385 N CYS A 29 -1.143 0.588 4.395 1.00 0.00 N ATOM 386 CA CYS A 29 0.304 0.686 4.232 1.00 0.00 C ATOM 387 C CYS A 29 0.845 1.507 5.432 1.00 0.00 C ATOM 388 O CYS A 29 0.210 1.519 6.468 1.00 0.00 O ATOM 389 CB CYS A 29 0.586 1.371 2.906 1.00 0.00 C ATOM 390 SG CYS A 29 -0.609 0.961 1.592 1.00 0.00 S ATOM 0 H CYS A 29 -1.697 1.002 3.645 1.00 0.00 H new ATOM 0 HA CYS A 29 0.792 -0.289 4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.586 2.450 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.586 1.096 2.572 1.00 0.00 H new ATOM 395 N PRO A 30 1.979 2.175 5.307 1.00 0.00 N ATOM 396 CA PRO A 30 2.522 2.964 6.432 1.00 0.00 C ATOM 397 C PRO A 30 1.683 4.226 6.660 1.00 0.00 C ATOM 398 O PRO A 30 0.872 4.600 5.837 1.00 0.00 O ATOM 399 CB PRO A 30 3.939 3.316 5.976 1.00 0.00 C ATOM 400 CG PRO A 30 3.923 3.208 4.438 1.00 0.00 C ATOM 401 CD PRO A 30 2.815 2.235 4.085 1.00 0.00 C ATOM 0 HA PRO A 30 2.510 2.424 7.379 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.214 4.321 6.295 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.670 2.633 6.409 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.743 4.182 3.983 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.884 2.854 4.064 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.240 2.581 3.226 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.214 1.254 3.827 1.00 0.00 H new ATOM 409 N LYS A 31 1.871 4.882 7.773 1.00 0.00 N ATOM 410 CA LYS A 31 1.085 6.118 8.057 1.00 0.00 C ATOM 411 C LYS A 31 1.908 7.048 8.951 1.00 0.00 C ATOM 412 O LYS A 31 1.554 8.211 9.048 1.00 0.00 O ATOM 413 CB LYS A 31 -0.214 5.744 8.775 1.00 0.00 C ATOM 414 CG LYS A 31 0.108 4.869 9.989 1.00 0.00 C ATOM 415 CD LYS A 31 -1.174 4.597 10.780 1.00 0.00 C ATOM 416 CE LYS A 31 -2.090 3.682 9.965 1.00 0.00 C ATOM 417 NZ LYS A 31 -1.475 2.329 9.864 1.00 0.00 N ATOM 418 OXT LYS A 31 2.878 6.580 9.524 1.00 0.00 O ATOM 0 H LYS A 31 2.536 4.615 8.499 1.00 0.00 H new ATOM 0 HA LYS A 31 0.850 6.623 7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.739 6.645 9.092 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.878 5.211 8.095 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.553 3.929 9.664 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.841 5.366 10.624 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.933 4.131 11.735 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.683 5.535 11.002 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.069 3.614 10.439 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.246 4.098 8.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.216 1.624 9.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.781 2.320 9.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.998 2.097 10.759 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 0.771 0.701 -0.516 1.00 0.00 CD HETATM 434 CD CD A 102 -1.850 -1.212 1.883 1.00 0.00 CD HETATM 435 CD CD A 106 -2.873 0.083 -1.925 1.00 0.00 CD