USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0155) USER MOD Single : A 16 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 22 LYS NZ :NH3+ -166:sc= 1.32 (180deg=1.21) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 7.442 -7.540 2.272 1.00 0.00 N ATOM 11 CA LEU A 2 6.323 -8.205 1.582 1.00 0.00 C ATOM 12 C LEU A 2 6.114 -7.647 0.152 1.00 0.00 C ATOM 13 O LEU A 2 6.432 -6.478 -0.091 1.00 0.00 O ATOM 14 CB LEU A 2 5.036 -8.060 2.422 1.00 0.00 C ATOM 15 CG LEU A 2 5.081 -8.720 3.815 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.816 -8.374 4.601 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.190 -10.244 3.732 1.00 0.00 C ATOM 0 HA LEU A 2 6.567 -9.262 1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.821 -6.999 2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.206 -8.489 1.861 1.00 0.00 H new ATOM 0 HG LEU A 2 5.969 -8.334 4.316 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.858 -8.845 5.583 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.746 -7.293 4.720 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.941 -8.737 4.061 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.218 -10.662 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.327 -10.642 3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.102 -10.515 3.201 1.00 0.00 H new ATOM 29 N PRO A 3 5.553 -8.433 -0.794 1.00 0.00 N ATOM 30 CA PRO A 3 5.235 -7.953 -2.144 1.00 0.00 C ATOM 31 C PRO A 3 4.193 -6.825 -2.152 1.00 0.00 C ATOM 32 O PRO A 3 3.315 -6.771 -1.286 1.00 0.00 O ATOM 33 CB PRO A 3 4.726 -9.174 -2.923 1.00 0.00 C ATOM 34 CG PRO A 3 5.280 -10.366 -2.144 1.00 0.00 C ATOM 35 CD PRO A 3 5.290 -9.863 -0.702 1.00 0.00 C ATOM 0 HA PRO A 3 6.124 -7.518 -2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.637 -9.196 -2.965 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.084 -9.169 -3.952 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.652 -11.249 -2.258 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.279 -10.639 -2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.336 -10.056 -0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.058 -10.367 -0.115 1.00 0.00 H new ATOM 43 N ARG A 4 4.222 -5.960 -3.174 1.00 0.00 N ATOM 44 CA ARG A 4 3.322 -4.790 -3.290 1.00 0.00 C ATOM 45 C ARG A 4 1.837 -5.176 -3.357 1.00 0.00 C ATOM 46 O ARG A 4 1.000 -4.469 -2.799 1.00 0.00 O ATOM 47 CB ARG A 4 3.741 -3.908 -4.484 1.00 0.00 C ATOM 48 CG ARG A 4 5.138 -3.294 -4.265 1.00 0.00 C ATOM 49 CD ARG A 4 5.657 -2.387 -5.387 1.00 0.00 C ATOM 50 NE ARG A 4 5.726 -3.074 -6.695 1.00 0.00 N ATOM 51 CZ ARG A 4 6.172 -2.564 -7.830 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.639 -1.351 -7.910 1.00 0.00 N ATOM 53 NH2 ARG A 4 6.155 -3.273 -8.922 1.00 0.00 N1+ ATOM 0 H ARG A 4 4.874 -6.047 -3.954 1.00 0.00 H new ATOM 0 HA ARG A 4 3.430 -4.208 -2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.743 -4.504 -5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.010 -3.112 -4.625 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.119 -2.719 -3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.851 -4.106 -4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.007 -1.516 -5.473 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.649 -2.020 -5.122 1.00 0.00 H new ATOM 0 HE ARG A 4 5.396 -4.039 -6.724 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.669 -0.760 -7.079 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.975 -0.992 -8.804 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.796 -4.228 -8.905 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.501 -2.874 -9.795 1.00 0.00 H new ATOM 67 N LYS A 5 1.507 -6.334 -3.940 1.00 0.00 N ATOM 68 CA LYS A 5 0.140 -6.901 -3.957 1.00 0.00 C ATOM 69 C LYS A 5 -0.357 -7.275 -2.554 1.00 0.00 C ATOM 70 O LYS A 5 -1.503 -6.988 -2.208 1.00 0.00 O ATOM 71 CB LYS A 5 0.093 -8.128 -4.886 1.00 0.00 C ATOM 72 CG LYS A 5 0.345 -7.762 -6.359 1.00 0.00 C ATOM 73 CD LYS A 5 0.366 -8.992 -7.280 1.00 0.00 C ATOM 74 CE LYS A 5 -1.007 -9.675 -7.378 1.00 0.00 C ATOM 75 NZ LYS A 5 -0.979 -10.821 -8.326 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.189 -6.919 -4.423 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.529 -6.128 -4.336 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.839 -8.853 -4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.880 -8.611 -4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.430 -7.074 -6.696 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.296 -7.236 -6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.691 -8.691 -8.276 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.099 -9.708 -6.909 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.312 -10.025 -6.392 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.753 -8.950 -7.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.921 -11.259 -8.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.712 -10.482 -9.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.285 -11.524 -8.001 1.00 0.00 H new ATOM 89 N ILE A 6 0.516 -7.858 -1.728 1.00 0.00 N ATOM 90 CA ILE A 6 0.220 -8.234 -0.335 1.00 0.00 C ATOM 91 C ILE A 6 0.123 -6.976 0.541 1.00 0.00 C ATOM 92 O ILE A 6 -0.837 -6.831 1.298 1.00 0.00 O ATOM 93 CB ILE A 6 1.263 -9.256 0.186 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.985 -10.702 -0.289 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.311 -9.296 1.724 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.975 -10.929 -1.805 1.00 0.00 C ATOM 0 H ILE A 6 1.469 -8.088 -2.011 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.749 -8.730 -0.288 1.00 0.00 H new ATOM 0 HB ILE A 6 2.211 -8.908 -0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.738 -11.357 0.150 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.020 -11.013 0.110 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.055 -10.025 2.046 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.580 -8.311 2.105 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.333 -9.581 2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.770 -11.979 -2.014 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.202 -10.310 -2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.946 -10.659 -2.220 1.00 0.00 H new ATOM 108 N LEU A 7 1.050 -6.025 0.392 1.00 0.00 N ATOM 109 CA LEU A 7 0.980 -4.725 1.074 1.00 0.00 C ATOM 110 C LEU A 7 -0.323 -3.985 0.734 1.00 0.00 C ATOM 111 O LEU A 7 -0.948 -3.401 1.616 1.00 0.00 O ATOM 112 CB LEU A 7 2.203 -3.868 0.701 1.00 0.00 C ATOM 113 CG LEU A 7 3.548 -4.379 1.253 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.684 -3.519 0.697 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.608 -4.316 2.782 1.00 0.00 C ATOM 0 H LEU A 7 1.871 -6.133 -0.204 1.00 0.00 H new ATOM 0 HA LEU A 7 0.987 -4.903 2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.271 -3.812 -0.385 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.041 -2.853 1.063 1.00 0.00 H new ATOM 0 HG LEU A 7 3.649 -5.420 0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.637 -3.879 1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.689 -3.582 -0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.537 -2.482 0.999 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.575 -4.686 3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.478 -3.284 3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.814 -4.932 3.203 1.00 0.00 H new ATOM 127 N CYS A 8 -0.786 -4.072 -0.516 1.00 0.00 N ATOM 128 CA CYS A 8 -2.031 -3.443 -0.956 1.00 0.00 C ATOM 129 C CYS A 8 -3.298 -4.082 -0.352 1.00 0.00 C ATOM 130 O CYS A 8 -4.275 -3.372 -0.096 1.00 0.00 O ATOM 131 CB CYS A 8 -2.087 -3.453 -2.481 1.00 0.00 C ATOM 132 SG CYS A 8 -3.469 -2.479 -3.117 1.00 0.00 S ATOM 0 H CYS A 8 -0.304 -4.584 -1.254 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.023 -2.418 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.152 -3.059 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.176 -4.481 -2.833 1.00 0.00 H new ATOM 137 N ALA A 9 -3.288 -5.389 -0.059 1.00 0.00 N ATOM 138 CA ALA A 9 -4.411 -6.074 0.590 1.00 0.00 C ATOM 139 C ALA A 9 -4.689 -5.470 1.973 1.00 0.00 C ATOM 140 O ALA A 9 -5.832 -5.255 2.375 1.00 0.00 O ATOM 141 CB ALA A 9 -4.054 -7.561 0.734 1.00 0.00 C ATOM 0 H ALA A 9 -2.499 -6.001 -0.266 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.309 -5.956 -0.017 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.878 -8.088 1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.876 -7.990 -0.252 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.155 -7.662 1.341 1.00 0.00 H new ATOM 147 N ILE A 10 -3.600 -5.159 2.673 1.00 0.00 N ATOM 148 CA ILE A 10 -3.565 -4.596 4.020 1.00 0.00 C ATOM 149 C ILE A 10 -3.888 -3.103 3.959 1.00 0.00 C ATOM 150 O ILE A 10 -4.732 -2.622 4.715 1.00 0.00 O ATOM 151 CB ILE A 10 -2.171 -4.875 4.623 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.883 -6.400 4.612 1.00 0.00 C ATOM 153 CG2 ILE A 10 -2.082 -4.273 6.037 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.422 -6.774 4.851 1.00 0.00 C ATOM 0 H ILE A 10 -2.664 -5.302 2.293 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.315 -5.057 4.663 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.403 -4.396 4.016 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.496 -6.877 5.376 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.196 -6.808 3.651 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.096 -4.474 6.456 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.242 -3.196 5.985 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.845 -4.723 6.673 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.315 -7.858 4.826 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.199 -6.330 4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.105 -6.401 5.825 1.00 0.00 H new ATOM 166 N ALA A 11 -3.276 -2.387 3.014 1.00 0.00 N ATOM 167 CA ALA A 11 -3.466 -0.958 2.795 1.00 0.00 C ATOM 168 C ALA A 11 -4.940 -0.599 2.571 1.00 0.00 C ATOM 169 O ALA A 11 -5.479 0.262 3.265 1.00 0.00 O ATOM 170 CB ALA A 11 -2.604 -0.557 1.596 1.00 0.00 C ATOM 0 H ALA A 11 -2.613 -2.803 2.360 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.161 -0.406 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.722 0.509 1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.558 -0.773 1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.917 -1.121 0.718 1.00 0.00 H new ATOM 176 N LYS A 12 -5.625 -1.298 1.658 1.00 0.00 N ATOM 177 CA LYS A 12 -7.047 -1.067 1.352 1.00 0.00 C ATOM 178 C LYS A 12 -7.997 -1.574 2.448 1.00 0.00 C ATOM 179 O LYS A 12 -9.068 -0.992 2.628 1.00 0.00 O ATOM 180 CB LYS A 12 -7.379 -1.661 -0.026 1.00 0.00 C ATOM 181 CG LYS A 12 -6.550 -0.982 -1.135 1.00 0.00 C ATOM 182 CD LYS A 12 -6.949 -1.397 -2.557 1.00 0.00 C ATOM 183 CE LYS A 12 -6.922 -2.917 -2.770 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.195 -3.273 -4.187 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.207 -2.046 1.105 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.209 0.010 1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.179 -2.732 -0.022 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.442 -1.536 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.653 0.099 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.497 -1.216 -0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.951 -1.024 -2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.274 -0.924 -3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.948 -3.309 -2.476 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.664 -3.389 -2.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.169 -4.307 -4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.134 -2.919 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.472 -2.842 -4.799 1.00 0.00 H new ATOM 198 N LYS A 13 -7.600 -2.589 3.232 1.00 0.00 N ATOM 199 CA LYS A 13 -8.355 -3.078 4.406 1.00 0.00 C ATOM 200 C LYS A 13 -8.297 -2.111 5.600 1.00 0.00 C ATOM 201 O LYS A 13 -9.323 -1.871 6.240 1.00 0.00 O ATOM 202 CB LYS A 13 -7.867 -4.494 4.760 1.00 0.00 C ATOM 203 CG LYS A 13 -8.653 -5.130 5.920 1.00 0.00 C ATOM 204 CD LYS A 13 -8.382 -6.636 6.072 1.00 0.00 C ATOM 205 CE LYS A 13 -6.912 -6.951 6.379 1.00 0.00 C ATOM 206 NZ LYS A 13 -6.700 -8.409 6.580 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.734 -3.103 3.069 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.412 -3.126 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.950 -5.131 3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.810 -4.452 5.024 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.393 -4.624 6.849 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.719 -4.972 5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.008 -7.034 6.871 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.674 -7.147 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.284 -6.600 5.560 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.601 -6.410 7.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.697 -8.589 6.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.281 -8.738 7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.974 -8.922 5.718 1.00 0.00 H new ATOM 220 N LYS A 14 -7.128 -1.515 5.874 1.00 0.00 N ATOM 221 CA LYS A 14 -6.932 -0.471 6.908 1.00 0.00 C ATOM 222 C LYS A 14 -7.353 0.932 6.444 1.00 0.00 C ATOM 223 O LYS A 14 -7.583 1.809 7.278 1.00 0.00 O ATOM 224 CB LYS A 14 -5.462 -0.465 7.386 1.00 0.00 C ATOM 225 CG LYS A 14 -5.171 -1.430 8.547 1.00 0.00 C ATOM 226 CD LYS A 14 -5.282 -2.923 8.195 1.00 0.00 C ATOM 227 CE LYS A 14 -5.020 -3.832 9.406 1.00 0.00 C ATOM 228 NZ LYS A 14 -3.625 -3.734 9.918 1.00 0.00 N1+ ATOM 0 H LYS A 14 -6.269 -1.746 5.375 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.588 -0.727 7.740 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.818 -0.722 6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.196 0.546 7.694 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.166 -1.234 8.919 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.861 -1.212 9.362 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.277 -3.127 7.800 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.570 -3.161 7.405 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.713 -3.571 10.206 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.227 -4.866 9.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.499 -4.394 10.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.958 -3.977 9.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.442 -2.763 10.242 1.00 0.00 H new ATOM 242 N GLY A 15 -7.454 1.152 5.132 1.00 0.00 N ATOM 243 CA GLY A 15 -7.742 2.453 4.516 1.00 0.00 C ATOM 244 C GLY A 15 -6.523 3.381 4.398 1.00 0.00 C ATOM 245 O GLY A 15 -6.700 4.598 4.304 1.00 0.00 O ATOM 0 H GLY A 15 -7.334 0.407 4.445 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.155 2.287 3.521 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.512 2.956 5.101 1.00 0.00 H new ATOM 249 N LYS A 16 -5.294 2.837 4.420 1.00 0.00 N ATOM 250 CA LYS A 16 -4.031 3.592 4.339 1.00 0.00 C ATOM 251 C LYS A 16 -3.136 3.068 3.206 1.00 0.00 C ATOM 252 O LYS A 16 -2.339 2.152 3.400 1.00 0.00 O ATOM 253 CB LYS A 16 -3.353 3.560 5.718 1.00 0.00 C ATOM 254 CG LYS A 16 -2.149 4.512 5.777 1.00 0.00 C ATOM 255 CD LYS A 16 -1.505 4.499 7.167 1.00 0.00 C ATOM 256 CE LYS A 16 -0.309 5.455 7.171 1.00 0.00 C ATOM 257 NZ LYS A 16 0.358 5.490 8.499 1.00 0.00 N1+ ATOM 0 H LYS A 16 -5.147 1.831 4.497 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.230 4.633 4.084 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.075 3.837 6.486 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.026 2.544 5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.413 4.219 5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.469 5.524 5.530 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.231 4.802 7.921 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.181 3.490 7.423 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.408 5.145 6.411 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.643 6.458 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.163 6.147 8.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.320 5.810 9.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.698 4.538 8.742 1.00 0.00 H new ATOM 271 N CYS A 17 -3.274 3.671 2.026 1.00 0.00 N ATOM 272 CA CYS A 17 -2.509 3.397 0.803 1.00 0.00 C ATOM 273 C CYS A 17 -2.001 4.732 0.216 1.00 0.00 C ATOM 274 O CYS A 17 -2.798 5.651 0.003 1.00 0.00 O ATOM 275 CB CYS A 17 -3.418 2.641 -0.182 1.00 0.00 C ATOM 276 SG CYS A 17 -2.574 2.058 -1.674 1.00 0.00 S ATOM 0 H CYS A 17 -3.964 4.409 1.886 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.639 2.775 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.858 1.786 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.240 3.294 -0.475 1.00 0.00 H new ATOM 281 N LYS A 18 -0.686 4.859 -0.016 1.00 0.00 N ATOM 282 CA LYS A 18 -0.004 6.110 -0.442 1.00 0.00 C ATOM 283 C LYS A 18 1.091 5.823 -1.469 1.00 0.00 C ATOM 284 O LYS A 18 1.336 4.662 -1.779 1.00 0.00 O ATOM 285 CB LYS A 18 0.570 6.853 0.785 1.00 0.00 C ATOM 286 CG LYS A 18 -0.504 7.310 1.789 1.00 0.00 C ATOM 287 CD LYS A 18 0.019 8.352 2.790 1.00 0.00 C ATOM 288 CE LYS A 18 1.195 7.838 3.634 1.00 0.00 C ATOM 289 NZ LYS A 18 1.693 8.885 4.566 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.040 4.076 0.088 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.742 6.753 -0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.278 6.200 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.129 7.724 0.443 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.349 7.730 1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.876 6.443 2.335 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.331 9.244 2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.793 8.650 3.453 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.882 6.962 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.004 7.519 2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.487 8.506 5.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.014 9.710 4.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.927 9.171 5.208 1.00 0.00 H new ATOM 303 N GLY A 19 1.737 6.841 -2.039 1.00 0.00 N ATOM 304 CA GLY A 19 2.790 6.646 -3.037 1.00 0.00 C ATOM 305 C GLY A 19 3.973 5.889 -2.456 1.00 0.00 C ATOM 306 O GLY A 19 4.369 6.176 -1.319 1.00 0.00 O ATOM 0 H GLY A 19 1.546 7.820 -1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.388 6.098 -3.889 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.124 7.614 -3.410 1.00 0.00 H new ATOM 310 N PRO A 20 4.576 4.968 -3.224 1.00 0.00 N ATOM 311 CA PRO A 20 4.229 4.510 -4.578 1.00 0.00 C ATOM 312 C PRO A 20 3.104 3.459 -4.631 1.00 0.00 C ATOM 313 O PRO A 20 2.524 3.260 -5.695 1.00 0.00 O ATOM 314 CB PRO A 20 5.542 3.961 -5.155 1.00 0.00 C ATOM 315 CG PRO A 20 6.334 3.537 -3.921 1.00 0.00 C ATOM 316 CD PRO A 20 5.915 4.583 -2.891 1.00 0.00 C ATOM 0 HA PRO A 20 3.819 5.337 -5.158 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.364 3.119 -5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.074 4.719 -5.730 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.079 2.527 -3.601 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.409 3.552 -4.102 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.961 4.174 -1.882 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.584 5.443 -2.917 1.00 0.00 H new ATOM 324 N LEU A 21 2.746 2.813 -3.515 1.00 0.00 N ATOM 325 CA LEU A 21 1.731 1.746 -3.439 1.00 0.00 C ATOM 326 C LEU A 21 0.379 2.125 -4.076 1.00 0.00 C ATOM 327 O LEU A 21 -0.224 1.312 -4.775 1.00 0.00 O ATOM 328 CB LEU A 21 1.539 1.379 -1.954 1.00 0.00 C ATOM 329 CG LEU A 21 0.650 0.149 -1.707 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.338 -1.139 -2.132 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.347 0.025 -0.220 1.00 0.00 C ATOM 0 H LEU A 21 3.166 3.022 -2.609 1.00 0.00 H new ATOM 0 HA LEU A 21 2.094 0.897 -4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.517 1.199 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.105 2.234 -1.435 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.258 0.289 -2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.677 -1.985 -1.941 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.571 -1.093 -3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.260 -1.264 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.283 -0.848 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.280 -0.087 0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.173 0.920 0.121 1.00 0.00 H new ATOM 343 N LYS A 22 -0.075 3.369 -3.879 1.00 0.00 N ATOM 344 CA LYS A 22 -1.328 3.917 -4.435 1.00 0.00 C ATOM 345 C LYS A 22 -1.313 3.944 -5.963 1.00 0.00 C ATOM 346 O LYS A 22 -2.303 3.577 -6.589 1.00 0.00 O ATOM 347 CB LYS A 22 -1.563 5.328 -3.864 1.00 0.00 C ATOM 348 CG LYS A 22 -3.004 5.836 -4.055 1.00 0.00 C ATOM 349 CD LYS A 22 -3.055 7.365 -4.136 1.00 0.00 C ATOM 350 CE LYS A 22 -4.480 7.928 -4.026 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.358 7.508 -5.148 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.433 4.047 -3.311 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.149 3.263 -4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.325 5.325 -2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.874 6.024 -4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.424 5.408 -4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.624 5.494 -3.227 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.442 7.786 -3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.615 7.688 -5.080 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.922 7.602 -3.084 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.433 9.017 -3.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.217 8.094 -5.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.851 7.626 -6.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.621 6.509 -5.027 1.00 0.00 H new ATOM 365 N LEU A 23 -0.178 4.324 -6.549 1.00 0.00 N ATOM 366 CA LEU A 23 0.063 4.320 -7.999 1.00 0.00 C ATOM 367 C LEU A 23 0.221 2.886 -8.536 1.00 0.00 C ATOM 368 O LEU A 23 -0.375 2.541 -9.557 1.00 0.00 O ATOM 369 CB LEU A 23 1.286 5.228 -8.266 1.00 0.00 C ATOM 370 CG LEU A 23 1.730 5.486 -9.722 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.513 4.327 -10.342 1.00 0.00 C ATOM 372 CD2 LEU A 23 0.566 5.852 -10.642 1.00 0.00 C ATOM 0 H LEU A 23 0.626 4.654 -6.015 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.792 4.720 -8.544 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.081 6.196 -7.809 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.136 4.798 -7.735 1.00 0.00 H new ATOM 0 HG LEU A 23 2.401 6.341 -9.642 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.791 4.581 -11.365 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.414 4.142 -9.757 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.893 3.430 -10.347 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.940 6.022 -11.652 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.158 5.037 -10.655 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.084 6.759 -10.276 1.00 0.00 H new ATOM 384 N VAL A 24 0.962 2.034 -7.819 1.00 0.00 N ATOM 385 CA VAL A 24 1.237 0.628 -8.179 1.00 0.00 C ATOM 386 C VAL A 24 -0.045 -0.213 -8.205 1.00 0.00 C ATOM 387 O VAL A 24 -0.269 -0.966 -9.154 1.00 0.00 O ATOM 388 CB VAL A 24 2.269 0.038 -7.191 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.438 -1.486 -7.279 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.650 0.667 -7.422 1.00 0.00 C ATOM 0 H VAL A 24 1.404 2.308 -6.942 1.00 0.00 H new ATOM 0 HA VAL A 24 1.650 0.603 -9.187 1.00 0.00 H new ATOM 0 HB VAL A 24 1.870 0.272 -6.204 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.181 -1.812 -6.551 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.485 -1.971 -7.067 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.769 -1.758 -8.281 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.366 0.241 -6.719 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.977 0.462 -8.441 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.589 1.745 -7.270 1.00 0.00 H new ATOM 400 N CYS A 25 -0.892 -0.080 -7.181 1.00 0.00 N ATOM 401 CA CYS A 25 -2.091 -0.902 -6.993 1.00 0.00 C ATOM 402 C CYS A 25 -3.403 -0.235 -7.462 1.00 0.00 C ATOM 403 O CYS A 25 -4.442 -0.896 -7.542 1.00 0.00 O ATOM 404 CB CYS A 25 -2.149 -1.266 -5.510 1.00 0.00 C ATOM 405 SG CYS A 25 -3.286 -2.619 -5.123 1.00 0.00 S ATOM 0 H CYS A 25 -0.762 0.615 -6.446 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.010 -1.787 -7.625 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.149 -1.540 -5.175 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.445 -0.384 -4.942 1.00 0.00 H new ATOM 410 N LYS A 26 -3.366 1.071 -7.767 1.00 0.00 N ATOM 411 CA LYS A 26 -4.531 1.935 -8.062 1.00 0.00 C ATOM 412 C LYS A 26 -5.555 1.921 -6.925 1.00 0.00 C ATOM 413 O LYS A 26 -6.698 1.479 -7.073 1.00 0.00 O ATOM 414 CB LYS A 26 -5.089 1.661 -9.472 1.00 0.00 C ATOM 415 CG LYS A 26 -4.093 2.154 -10.532 1.00 0.00 C ATOM 416 CD LYS A 26 -4.209 3.665 -10.793 1.00 0.00 C ATOM 417 CE LYS A 26 -2.943 4.153 -11.500 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.053 5.580 -11.903 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.485 1.582 -7.818 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.202 2.973 -8.099 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.271 0.594 -9.600 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.047 2.165 -9.598 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.078 1.922 -10.208 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.262 1.614 -11.464 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.086 3.874 -11.406 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.343 4.199 -9.852 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.086 4.027 -10.839 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.759 3.539 -12.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.177 5.875 -12.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.856 5.696 -12.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.203 6.169 -11.059 1.00 0.00 H new ATOM 432 N CYS A 27 -5.089 2.414 -5.776 1.00 0.00 N ATOM 433 CA CYS A 27 -5.899 2.608 -4.562 1.00 0.00 C ATOM 434 C CYS A 27 -6.823 3.838 -4.700 1.00 0.00 C ATOM 435 O CYS A 27 -6.323 4.920 -5.088 1.00 0.00 O ATOM 436 CB CYS A 27 -4.997 2.726 -3.325 1.00 0.00 C ATOM 437 SG CYS A 27 -4.049 1.263 -2.836 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.034 3.720 -4.404 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.116 2.697 -5.656 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.536 1.733 -4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.293 3.540 -3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.621 3.019 -2.481 1.00 0.00 H new