USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 243 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 GLY N :NH3+ -109:sc= 0.0634 (180deg=0) 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+ 180:sc= 0 (180deg=0) 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+ 156:sc= 1.24 (180deg=0.922) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.828 -7.842 4.109 1.00 0.00 N ATOM 2 CA GLY A 1 8.506 -7.206 3.912 1.00 0.00 C ATOM 3 C GLY A 1 7.644 -7.975 2.918 1.00 0.00 C ATOM 4 O GLY A 1 8.131 -8.862 2.212 1.00 0.00 O ATOM 0 H1 GLY A 1 9.870 -8.269 5.056 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.969 -8.580 3.390 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.575 -7.124 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.988 -7.144 4.869 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.644 -6.185 3.557 1.00 0.00 H new ATOM 10 N LEU A 2 6.352 -7.640 2.849 1.00 0.00 N ATOM 11 CA LEU A 2 5.389 -8.252 1.919 1.00 0.00 C ATOM 12 C LEU A 2 5.604 -7.778 0.463 1.00 0.00 C ATOM 13 O LEU A 2 5.975 -6.619 0.249 1.00 0.00 O ATOM 14 CB LEU A 2 3.950 -7.939 2.379 1.00 0.00 C ATOM 15 CG LEU A 2 3.528 -8.602 3.704 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.156 -8.075 4.122 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.438 -10.125 3.585 1.00 0.00 C ATOM 0 H LEU A 2 5.936 -6.925 3.446 1.00 0.00 H new ATOM 0 HA LEU A 2 5.551 -9.330 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.845 -6.859 2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.259 -8.254 1.597 1.00 0.00 H new ATOM 0 HG LEU A 2 4.289 -8.357 4.445 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.856 -8.544 5.059 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.207 -6.994 4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.425 -8.311 3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.137 -10.548 4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.702 -10.388 2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.411 -10.526 3.301 1.00 0.00 H new ATOM 29 N PRO A 3 5.337 -8.631 -0.546 1.00 0.00 N ATOM 30 CA PRO A 3 5.376 -8.248 -1.956 1.00 0.00 C ATOM 31 C PRO A 3 4.183 -7.351 -2.316 1.00 0.00 C ATOM 32 O PRO A 3 3.114 -7.441 -1.704 1.00 0.00 O ATOM 33 CB PRO A 3 5.363 -9.569 -2.730 1.00 0.00 C ATOM 34 CG PRO A 3 4.529 -10.480 -1.830 1.00 0.00 C ATOM 35 CD PRO A 3 4.909 -10.019 -0.422 1.00 0.00 C ATOM 0 HA PRO A 3 6.260 -7.659 -2.201 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.915 -9.455 -3.717 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.369 -9.960 -2.880 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.462 -10.364 -2.018 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.768 -11.532 -1.988 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.061 -10.105 0.257 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.708 -10.637 -0.013 1.00 0.00 H new ATOM 43 N ARG A 4 4.335 -6.515 -3.350 1.00 0.00 N ATOM 44 CA ARG A 4 3.345 -5.490 -3.755 1.00 0.00 C ATOM 45 C ARG A 4 1.943 -6.054 -4.020 1.00 0.00 C ATOM 46 O ARG A 4 0.955 -5.411 -3.666 1.00 0.00 O ATOM 47 CB ARG A 4 3.859 -4.727 -4.991 1.00 0.00 C ATOM 48 CG ARG A 4 5.078 -3.844 -4.668 1.00 0.00 C ATOM 49 CD ARG A 4 5.547 -3.017 -5.874 1.00 0.00 C ATOM 50 NE ARG A 4 6.075 -3.860 -6.969 1.00 0.00 N ATOM 51 CZ ARG A 4 6.461 -3.447 -8.164 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.427 -2.191 -8.509 1.00 0.00 N ATOM 53 NH2 ARG A 4 6.898 -4.301 -9.045 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.163 -6.526 -3.945 1.00 0.00 H new ATOM 0 HA ARG A 4 3.239 -4.810 -2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.127 -5.441 -5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.058 -4.105 -5.390 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.827 -3.172 -3.847 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.898 -4.475 -4.324 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.714 -2.421 -6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.320 -2.318 -5.553 1.00 0.00 H new ATOM 0 HE ARG A 4 6.149 -4.860 -6.783 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.094 -1.489 -7.848 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.733 -1.909 -9.440 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.944 -5.294 -8.814 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.195 -3.977 -9.966 1.00 0.00 H new ATOM 67 N LYS A 5 1.848 -7.276 -4.557 1.00 0.00 N ATOM 68 CA LYS A 5 0.577 -7.974 -4.844 1.00 0.00 C ATOM 69 C LYS A 5 -0.233 -8.347 -3.591 1.00 0.00 C ATOM 70 O LYS A 5 -1.450 -8.508 -3.682 1.00 0.00 O ATOM 71 CB LYS A 5 0.843 -9.186 -5.757 1.00 0.00 C ATOM 72 CG LYS A 5 1.647 -10.316 -5.089 1.00 0.00 C ATOM 73 CD LYS A 5 1.948 -11.445 -6.083 1.00 0.00 C ATOM 74 CE LYS A 5 2.731 -12.568 -5.389 1.00 0.00 C ATOM 75 NZ LYS A 5 3.031 -13.683 -6.324 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.669 -7.825 -4.812 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.064 -7.268 -5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.112 -9.587 -6.097 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.380 -8.848 -6.643 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.581 -9.917 -4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.087 -10.713 -4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.017 -11.839 -6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.523 -11.056 -6.923 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.662 -12.169 -4.987 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.155 -12.946 -4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.561 -14.424 -5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.141 -14.080 -6.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.601 -13.327 -7.117 1.00 0.00 H new ATOM 89 N ILE A 6 0.419 -8.439 -2.426 1.00 0.00 N ATOM 90 CA ILE A 6 -0.217 -8.622 -1.109 1.00 0.00 C ATOM 91 C ILE A 6 -0.323 -7.276 -0.382 1.00 0.00 C ATOM 92 O ILE A 6 -1.390 -6.925 0.122 1.00 0.00 O ATOM 93 CB ILE A 6 0.548 -9.674 -0.268 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.585 -11.037 -0.998 1.00 0.00 C ATOM 95 CG2 ILE A 6 -0.111 -9.820 1.118 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.398 -12.124 -0.285 1.00 0.00 C ATOM 0 H ILE A 6 1.436 -8.387 -2.368 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.228 -9.003 -1.255 1.00 0.00 H new ATOM 0 HB ILE A 6 1.575 -9.334 -0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.437 -11.393 -1.127 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.999 -10.888 -1.995 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.433 -10.562 1.703 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.087 -8.861 1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.146 -10.141 0.997 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.367 -13.044 -0.869 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.432 -11.795 -0.180 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.974 -12.307 0.702 1.00 0.00 H new ATOM 108 N LEU A 7 0.756 -6.488 -0.361 1.00 0.00 N ATOM 109 CA LEU A 7 0.833 -5.216 0.364 1.00 0.00 C ATOM 110 C LEU A 7 -0.188 -4.177 -0.141 1.00 0.00 C ATOM 111 O LEU A 7 -0.658 -3.356 0.641 1.00 0.00 O ATOM 112 CB LEU A 7 2.287 -4.715 0.279 1.00 0.00 C ATOM 113 CG LEU A 7 2.619 -3.494 1.159 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.397 -3.751 2.652 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.089 -3.122 0.963 1.00 0.00 C ATOM 0 H LEU A 7 1.617 -6.721 -0.857 1.00 0.00 H new ATOM 0 HA LEU A 7 0.560 -5.373 1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.952 -5.533 0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.507 -4.464 -0.759 1.00 0.00 H new ATOM 0 HG LEU A 7 1.947 -2.693 0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.648 -2.853 3.217 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.352 -4.008 2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.032 -4.575 2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.332 -2.259 1.583 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.719 -3.964 1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.266 -2.878 -0.084 1.00 0.00 H new ATOM 127 N CYS A 8 -0.608 -4.261 -1.406 1.00 0.00 N ATOM 128 CA CYS A 8 -1.717 -3.477 -1.966 1.00 0.00 C ATOM 129 C CYS A 8 -3.063 -3.773 -1.272 1.00 0.00 C ATOM 130 O CYS A 8 -3.827 -2.852 -0.977 1.00 0.00 O ATOM 131 CB CYS A 8 -1.767 -3.757 -3.477 1.00 0.00 C ATOM 132 SG CYS A 8 -3.195 -3.131 -4.411 1.00 0.00 S ATOM 0 H CYS A 8 -0.179 -4.889 -2.086 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.542 -2.416 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.865 -3.339 -3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.722 -4.837 -3.619 1.00 0.00 H new ATOM 137 N ALA A 9 -3.345 -5.037 -0.938 1.00 0.00 N ATOM 138 CA ALA A 9 -4.560 -5.399 -0.205 1.00 0.00 C ATOM 139 C ALA A 9 -4.493 -4.888 1.243 1.00 0.00 C ATOM 140 O ALA A 9 -5.450 -4.290 1.733 1.00 0.00 O ATOM 141 CB ALA A 9 -4.766 -6.918 -0.279 1.00 0.00 C ATOM 0 H ALA A 9 -2.744 -5.829 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.424 -4.919 -0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.670 -7.190 0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.866 -7.221 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.909 -7.424 0.165 1.00 0.00 H new ATOM 147 N ILE A 10 -3.335 -5.039 1.896 1.00 0.00 N ATOM 148 CA ILE A 10 -3.075 -4.516 3.248 1.00 0.00 C ATOM 149 C ILE A 10 -3.271 -2.995 3.298 1.00 0.00 C ATOM 150 O ILE A 10 -3.985 -2.504 4.170 1.00 0.00 O ATOM 151 CB ILE A 10 -1.651 -4.901 3.708 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.406 -6.428 3.690 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.323 -4.309 5.093 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.274 -7.260 4.643 1.00 0.00 C ATOM 0 H ILE A 10 -2.538 -5.535 1.496 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.794 -4.967 3.932 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.970 -4.463 2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.567 -6.790 2.674 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.359 -6.611 3.931 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.314 -4.601 5.384 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.388 -3.222 5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.035 -4.685 5.827 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.015 -8.314 4.544 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.099 -6.938 5.669 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.326 -7.120 4.393 1.00 0.00 H new ATOM 166 N ALA A 11 -2.698 -2.254 2.344 1.00 0.00 N ATOM 167 CA ALA A 11 -2.764 -0.794 2.279 1.00 0.00 C ATOM 168 C ALA A 11 -4.215 -0.278 2.298 1.00 0.00 C ATOM 169 O ALA A 11 -4.564 0.609 3.081 1.00 0.00 O ATOM 170 CB ALA A 11 -2.022 -0.350 1.010 1.00 0.00 C ATOM 0 H ALA A 11 -2.163 -2.664 1.578 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.289 -0.365 3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.053 0.737 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.985 -0.681 1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.501 -0.790 0.136 1.00 0.00 H new ATOM 176 N LYS A 12 -5.084 -0.888 1.484 1.00 0.00 N ATOM 177 CA LYS A 12 -6.515 -0.558 1.386 1.00 0.00 C ATOM 178 C LYS A 12 -7.339 -1.058 2.582 1.00 0.00 C ATOM 179 O LYS A 12 -8.220 -0.334 3.046 1.00 0.00 O ATOM 180 CB LYS A 12 -7.058 -1.094 0.051 1.00 0.00 C ATOM 181 CG LYS A 12 -6.372 -0.398 -1.140 1.00 0.00 C ATOM 182 CD LYS A 12 -6.876 -0.870 -2.508 1.00 0.00 C ATOM 183 CE LYS A 12 -6.647 -2.372 -2.727 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.002 -2.784 -4.111 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.807 -1.644 0.858 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.615 0.527 1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.894 -2.170 -0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.135 -0.933 0.001 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.527 0.678 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.298 -0.571 -1.080 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.940 -0.650 -2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.369 -0.309 -3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.602 -2.614 -2.532 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.244 -2.940 -2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.835 -3.804 -4.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.005 -2.576 -4.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.414 -2.260 -4.791 1.00 0.00 H new ATOM 198 N LYS A 13 -7.030 -2.240 3.134 1.00 0.00 N ATOM 199 CA LYS A 13 -7.717 -2.819 4.314 1.00 0.00 C ATOM 200 C LYS A 13 -7.412 -2.071 5.620 1.00 0.00 C ATOM 201 O LYS A 13 -8.310 -1.901 6.445 1.00 0.00 O ATOM 202 CB LYS A 13 -7.368 -4.313 4.444 1.00 0.00 C ATOM 203 CG LYS A 13 -8.086 -5.163 3.378 1.00 0.00 C ATOM 204 CD LYS A 13 -7.586 -6.617 3.337 1.00 0.00 C ATOM 205 CE LYS A 13 -7.817 -7.414 4.633 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.260 -7.663 4.897 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.285 -2.836 2.773 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.788 -2.707 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.290 -4.444 4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.645 -4.666 5.437 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.158 -5.158 3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.942 -4.707 2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.082 -7.134 2.515 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.519 -6.614 3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.293 -8.367 4.568 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.386 -6.869 5.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.363 -8.203 5.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.758 -6.755 4.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.668 -8.206 4.110 1.00 0.00 H new ATOM 220 N LYS A 14 -6.175 -1.588 5.794 1.00 0.00 N ATOM 221 CA LYS A 14 -5.745 -0.737 6.927 1.00 0.00 C ATOM 222 C LYS A 14 -6.062 0.753 6.715 1.00 0.00 C ATOM 223 O LYS A 14 -5.988 1.534 7.664 1.00 0.00 O ATOM 224 CB LYS A 14 -4.244 -0.959 7.217 1.00 0.00 C ATOM 225 CG LYS A 14 -3.932 -2.178 8.105 1.00 0.00 C ATOM 226 CD LYS A 14 -4.445 -3.530 7.578 1.00 0.00 C ATOM 227 CE LYS A 14 -3.892 -4.719 8.378 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.408 -4.760 9.774 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.420 -1.780 5.136 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.324 -1.042 7.799 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.718 -1.073 6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.845 -0.066 7.697 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.852 -2.244 8.234 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.361 -2.006 9.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.534 -3.543 7.619 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.164 -3.639 6.530 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.154 -5.647 7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.804 -4.664 8.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.004 -5.580 10.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.136 -3.888 10.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.445 -4.841 9.759 1.00 0.00 H new ATOM 242 N GLY A 15 -6.427 1.153 5.493 1.00 0.00 N ATOM 243 CA GLY A 15 -6.789 2.530 5.140 1.00 0.00 C ATOM 244 C GLY A 15 -5.594 3.487 5.015 1.00 0.00 C ATOM 245 O GLY A 15 -5.769 4.699 5.169 1.00 0.00 O ATOM 0 H GLY A 15 -6.480 0.512 4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.331 2.519 4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.473 2.918 5.895 1.00 0.00 H new ATOM 249 N LYS A 16 -4.386 2.962 4.758 1.00 0.00 N ATOM 250 CA LYS A 16 -3.143 3.732 4.591 1.00 0.00 C ATOM 251 C LYS A 16 -2.435 3.332 3.291 1.00 0.00 C ATOM 252 O LYS A 16 -1.783 2.292 3.222 1.00 0.00 O ATOM 253 CB LYS A 16 -2.258 3.536 5.837 1.00 0.00 C ATOM 254 CG LYS A 16 -1.055 4.491 5.818 1.00 0.00 C ATOM 255 CD LYS A 16 -0.095 4.201 6.979 1.00 0.00 C ATOM 256 CE LYS A 16 1.126 5.128 6.923 1.00 0.00 C ATOM 257 NZ LYS A 16 0.827 6.492 7.438 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.243 1.957 4.657 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.366 4.795 4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.849 3.708 6.737 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.907 2.505 5.879 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.524 4.392 4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.405 5.521 5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.615 4.334 7.928 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.230 3.161 6.937 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.937 4.692 7.507 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.477 5.200 5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.683 7.080 7.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.072 6.921 6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.517 6.429 8.429 1.00 0.00 H new ATOM 271 N CYS A 17 -2.566 4.171 2.264 1.00 0.00 N ATOM 272 CA CYS A 17 -1.976 3.976 0.940 1.00 0.00 C ATOM 273 C CYS A 17 -1.644 5.339 0.308 1.00 0.00 C ATOM 274 O CYS A 17 -2.544 6.142 0.045 1.00 0.00 O ATOM 275 CB CYS A 17 -2.981 3.203 0.081 1.00 0.00 C ATOM 276 SG CYS A 17 -2.352 2.666 -1.520 1.00 0.00 S ATOM 0 H CYS A 17 -3.104 5.035 2.333 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.047 3.410 1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.314 2.327 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.858 3.830 -0.081 1.00 0.00 H new ATOM 281 N LYS A 18 -0.352 5.608 0.089 1.00 0.00 N ATOM 282 CA LYS A 18 0.187 6.888 -0.421 1.00 0.00 C ATOM 283 C LYS A 18 1.407 6.664 -1.321 1.00 0.00 C ATOM 284 O LYS A 18 1.973 5.568 -1.342 1.00 0.00 O ATOM 285 CB LYS A 18 0.554 7.819 0.757 1.00 0.00 C ATOM 286 CG LYS A 18 -0.668 8.325 1.542 1.00 0.00 C ATOM 287 CD LYS A 18 -0.272 9.410 2.552 1.00 0.00 C ATOM 288 CE LYS A 18 -1.515 9.922 3.290 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.180 11.022 4.233 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.379 4.919 0.266 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.588 7.362 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.218 7.286 1.438 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.110 8.675 0.374 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.409 8.724 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.137 7.492 2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.445 9.007 3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.220 10.235 2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.249 10.275 2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.977 9.101 3.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.045 11.343 4.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.498 10.678 4.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.762 11.816 3.706 1.00 0.00 H new ATOM 303 N GLY A 19 1.810 7.701 -2.058 1.00 0.00 N ATOM 304 CA GLY A 19 3.049 7.722 -2.846 1.00 0.00 C ATOM 305 C GLY A 19 3.151 6.551 -3.839 1.00 0.00 C ATOM 306 O GLY A 19 2.177 6.279 -4.551 1.00 0.00 O ATOM 0 H GLY A 19 1.276 8.567 -2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.108 8.662 -3.394 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.903 7.693 -2.170 1.00 0.00 H new ATOM 310 N PRO A 20 4.284 5.819 -3.881 1.00 0.00 N ATOM 311 CA PRO A 20 4.448 4.652 -4.746 1.00 0.00 C ATOM 312 C PRO A 20 3.370 3.580 -4.542 1.00 0.00 C ATOM 313 O PRO A 20 2.881 3.026 -5.522 1.00 0.00 O ATOM 314 CB PRO A 20 5.847 4.103 -4.443 1.00 0.00 C ATOM 315 CG PRO A 20 6.607 5.335 -3.959 1.00 0.00 C ATOM 316 CD PRO A 20 5.533 6.097 -3.187 1.00 0.00 C ATOM 0 HA PRO A 20 4.338 4.945 -5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.818 3.323 -3.682 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.309 3.667 -5.329 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.452 5.068 -3.324 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.004 5.920 -4.789 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.487 5.767 -2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.744 7.166 -3.172 1.00 0.00 H new ATOM 324 N LEU A 21 2.925 3.320 -3.306 1.00 0.00 N ATOM 325 CA LEU A 21 1.907 2.291 -3.036 1.00 0.00 C ATOM 326 C LEU A 21 0.564 2.647 -3.698 1.00 0.00 C ATOM 327 O LEU A 21 -0.062 1.805 -4.334 1.00 0.00 O ATOM 328 CB LEU A 21 1.762 2.088 -1.509 1.00 0.00 C ATOM 329 CG LEU A 21 1.572 0.632 -1.038 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.438 -0.118 -1.739 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.855 -0.177 -1.220 1.00 0.00 C ATOM 0 H LEU A 21 3.254 3.809 -2.473 1.00 0.00 H new ATOM 0 HA LEU A 21 2.231 1.348 -3.477 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.649 2.494 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.911 2.675 -1.163 1.00 0.00 H new ATOM 0 HG LEU A 21 1.307 0.722 0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.376 -1.133 -1.347 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.505 0.399 -1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.634 -0.155 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.692 -1.200 -0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.133 -0.185 -2.274 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.657 0.276 -0.637 1.00 0.00 H new ATOM 343 N LYS A 22 0.170 3.921 -3.635 1.00 0.00 N ATOM 344 CA LYS A 22 -1.024 4.473 -4.300 1.00 0.00 C ATOM 345 C LYS A 22 -0.901 4.447 -5.826 1.00 0.00 C ATOM 346 O LYS A 22 -1.876 4.135 -6.502 1.00 0.00 O ATOM 347 CB LYS A 22 -1.301 5.881 -3.742 1.00 0.00 C ATOM 348 CG LYS A 22 -2.346 6.668 -4.548 1.00 0.00 C ATOM 349 CD LYS A 22 -2.887 7.859 -3.742 1.00 0.00 C ATOM 350 CE LYS A 22 -3.629 8.898 -4.598 1.00 0.00 C ATOM 351 NZ LYS A 22 -4.697 8.296 -5.437 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.686 4.623 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.884 3.840 -4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.641 5.793 -2.710 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.369 6.445 -3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.900 7.026 -5.476 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.169 6.008 -4.824 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.562 7.488 -2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.057 8.348 -3.231 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.068 9.653 -3.946 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.913 9.410 -5.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.408 9.020 -5.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.281 7.928 -6.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.151 7.518 -4.916 1.00 0.00 H new ATOM 365 N LEU A 23 0.289 4.698 -6.369 1.00 0.00 N ATOM 366 CA LEU A 23 0.569 4.597 -7.810 1.00 0.00 C ATOM 367 C LEU A 23 0.475 3.143 -8.323 1.00 0.00 C ATOM 368 O LEU A 23 -0.049 2.903 -9.412 1.00 0.00 O ATOM 369 CB LEU A 23 1.951 5.228 -8.076 1.00 0.00 C ATOM 370 CG LEU A 23 2.378 5.273 -9.555 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.435 6.117 -10.416 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.781 5.871 -9.661 1.00 0.00 C ATOM 0 H LEU A 23 1.099 4.981 -5.818 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.191 5.143 -8.369 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.950 6.245 -7.684 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.701 4.671 -7.515 1.00 0.00 H new ATOM 0 HG LEU A 23 2.351 4.248 -9.924 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.784 6.113 -11.449 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.429 5.699 -10.371 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.419 7.141 -10.042 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.085 5.903 -10.707 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.778 6.882 -9.253 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.483 5.255 -9.099 1.00 0.00 H new ATOM 384 N VAL A 24 0.926 2.171 -7.525 1.00 0.00 N ATOM 385 CA VAL A 24 0.857 0.722 -7.814 1.00 0.00 C ATOM 386 C VAL A 24 -0.574 0.181 -7.683 1.00 0.00 C ATOM 387 O VAL A 24 -1.039 -0.585 -8.527 1.00 0.00 O ATOM 388 CB VAL A 24 1.804 -0.035 -6.855 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.685 -1.562 -6.936 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.272 0.317 -7.129 1.00 0.00 C ATOM 0 H VAL A 24 1.366 2.371 -6.627 1.00 0.00 H new ATOM 0 HA VAL A 24 1.169 0.564 -8.846 1.00 0.00 H new ATOM 0 HB VAL A 24 1.493 0.288 -5.861 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.382 -2.019 -6.233 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.667 -1.861 -6.685 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.921 -1.892 -7.948 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.913 -0.231 -6.438 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.526 0.045 -8.153 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.421 1.388 -6.990 1.00 0.00 H new ATOM 400 N CYS A 25 -1.270 0.579 -6.617 1.00 0.00 N ATOM 401 CA CYS A 25 -2.518 -0.022 -6.134 1.00 0.00 C ATOM 402 C CYS A 25 -3.785 0.797 -6.479 1.00 0.00 C ATOM 403 O CYS A 25 -4.898 0.413 -6.115 1.00 0.00 O ATOM 404 CB CYS A 25 -2.317 -0.208 -4.628 1.00 0.00 C ATOM 405 SG CYS A 25 -3.499 -1.237 -3.736 1.00 0.00 S ATOM 0 H CYS A 25 -0.967 1.364 -6.040 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.708 -0.971 -6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.324 -0.630 -4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.319 0.779 -4.167 1.00 0.00 H new ATOM 410 N LYS A 26 -3.605 1.934 -7.170 1.00 0.00 N ATOM 411 CA LYS A 26 -4.613 2.933 -7.612 1.00 0.00 C ATOM 412 C LYS A 26 -5.558 3.469 -6.516 1.00 0.00 C ATOM 413 O LYS A 26 -6.670 3.917 -6.805 1.00 0.00 O ATOM 414 CB LYS A 26 -5.265 2.532 -8.956 1.00 0.00 C ATOM 415 CG LYS A 26 -6.012 1.189 -9.013 1.00 0.00 C ATOM 416 CD LYS A 26 -7.330 1.158 -8.227 1.00 0.00 C ATOM 417 CE LYS A 26 -7.899 -0.260 -8.247 1.00 0.00 C ATOM 418 NZ LYS A 26 -9.282 -0.304 -7.702 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.668 2.210 -7.464 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.057 3.845 -7.829 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.966 3.318 -9.237 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.484 2.514 -9.716 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.220 0.948 -10.055 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.357 0.407 -8.629 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.161 1.480 -7.199 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.044 1.855 -8.666 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.898 -0.638 -9.269 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.256 -0.919 -7.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.636 -1.282 -7.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.278 0.034 -6.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.900 0.305 -8.275 1.00 0.00 H new ATOM 432 N CYS A 27 -5.090 3.419 -5.266 1.00 0.00 N ATOM 433 CA CYS A 27 -5.814 3.749 -4.025 1.00 0.00 C ATOM 434 C CYS A 27 -6.600 5.081 -4.073 1.00 0.00 C ATOM 435 O CYS A 27 -7.814 5.069 -3.762 1.00 0.00 O ATOM 436 CB CYS A 27 -4.805 3.752 -2.868 1.00 0.00 C ATOM 437 SG CYS A 27 -4.045 2.149 -2.513 1.00 0.00 S ATOM 438 OXT CYS A 27 -5.995 6.134 -4.378 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.131 3.128 -5.076 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.579 2.986 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.016 4.469 -3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.308 4.106 -1.968 1.00 0.00 H new TER 443 CYS A 27