USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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+ -107:sc= 0.0999 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 16 SER OG : rot 75:sc= 0.903 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.019) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.768 -8.168 -2.706 1.00 0.00 N ATOM 2 CA GLY A 1 -15.143 -8.815 -1.564 1.00 0.00 C ATOM 3 C GLY A 1 -14.857 -7.804 -0.452 1.00 0.00 C ATOM 4 O GLY A 1 -14.938 -6.596 -0.669 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.773 -8.431 -2.747 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.684 -7.136 -2.609 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.294 -8.473 -3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.795 -9.603 -1.186 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.214 -9.292 -1.875 1.00 0.00 H new ATOM 8 N LEU A 2 -14.529 -8.335 0.717 1.00 0.00 N ATOM 9 CA LEU A 2 -14.239 -7.494 1.866 1.00 0.00 C ATOM 10 C LEU A 2 -12.935 -6.732 1.618 1.00 0.00 C ATOM 11 O LEU A 2 -12.775 -5.603 2.079 1.00 0.00 O ATOM 12 CB LEU A 2 -14.229 -8.326 3.150 1.00 0.00 C ATOM 13 CG LEU A 2 -13.908 -7.567 4.439 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.987 -6.525 4.744 1.00 0.00 C ATOM 15 CD2 LEU A 2 -13.697 -8.533 5.606 1.00 0.00 C ATOM 0 H LEU A 2 -14.458 -9.337 0.893 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.024 -6.750 2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.206 -8.796 3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.501 -9.129 3.034 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.972 -7.028 4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.735 -5.999 5.665 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.045 -5.811 3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.950 -7.022 4.862 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.470 -7.968 6.510 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.603 -9.119 5.762 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.867 -9.202 5.379 1.00 0.00 H new ATOM 27 N PHE A 3 -12.038 -7.379 0.890 1.00 0.00 N ATOM 28 CA PHE A 3 -10.763 -6.767 0.554 1.00 0.00 C ATOM 29 C PHE A 3 -10.969 -5.426 -0.153 1.00 0.00 C ATOM 30 O PHE A 3 -10.225 -4.475 0.082 1.00 0.00 O ATOM 31 CB PHE A 3 -10.042 -7.726 -0.394 1.00 0.00 C ATOM 32 CG PHE A 3 -8.684 -7.214 -0.883 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.652 -7.086 -0.008 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.513 -6.887 -2.192 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.391 -6.613 -0.462 1.00 0.00 C ATOM 36 CE2 PHE A 3 -7.253 -6.413 -2.645 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.219 -6.285 -1.771 1.00 0.00 C ATOM 0 H PHE A 3 -12.168 -8.322 0.523 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.187 -6.584 1.461 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.898 -8.681 0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.680 -7.915 -1.257 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.790 -7.344 1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.334 -6.988 -2.886 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.569 -6.514 0.232 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.116 -6.154 -3.684 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.262 -5.923 -2.116 1.00 0.00 H new ATOM 47 N GLY A 4 -11.982 -5.393 -1.007 1.00 0.00 N ATOM 48 CA GLY A 4 -12.283 -4.190 -1.764 1.00 0.00 C ATOM 49 C GLY A 4 -12.644 -3.031 -0.833 1.00 0.00 C ATOM 50 O GLY A 4 -12.259 -1.890 -1.080 1.00 0.00 O ATOM 0 H GLY A 4 -12.604 -6.180 -1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.423 -3.916 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.110 -4.383 -2.447 1.00 0.00 H new ATOM 54 N LYS A 5 -13.377 -3.366 0.219 1.00 0.00 N ATOM 55 CA LYS A 5 -13.820 -2.362 1.172 1.00 0.00 C ATOM 56 C LYS A 5 -12.627 -1.898 2.009 1.00 0.00 C ATOM 57 O LYS A 5 -12.365 -0.700 2.114 1.00 0.00 O ATOM 58 CB LYS A 5 -14.987 -2.894 2.007 1.00 0.00 C ATOM 59 CG LYS A 5 -16.227 -3.112 1.138 1.00 0.00 C ATOM 60 CD LYS A 5 -17.351 -3.768 1.942 1.00 0.00 C ATOM 61 CE LYS A 5 -18.627 -3.887 1.105 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.705 -4.527 1.893 1.00 0.00 N ATOM 0 H LYS A 5 -13.675 -4.318 0.432 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.204 -1.485 0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.701 -3.833 2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.218 -2.190 2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.569 -2.157 0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -15.971 -3.740 0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.036 -4.757 2.274 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.553 -3.181 2.838 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.947 -2.898 0.776 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.427 -4.473 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.564 -4.600 1.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.403 -5.478 2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.906 -3.953 2.736 1.00 0.00 H new ATOM 76 N LEU A 6 -11.933 -2.871 2.584 1.00 0.00 N ATOM 77 CA LEU A 6 -10.721 -2.584 3.332 1.00 0.00 C ATOM 78 C LEU A 6 -9.853 -1.609 2.535 1.00 0.00 C ATOM 79 O LEU A 6 -9.378 -0.611 3.076 1.00 0.00 O ATOM 80 CB LEU A 6 -10.004 -3.883 3.706 1.00 0.00 C ATOM 81 CG LEU A 6 -10.686 -4.744 4.770 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.108 -6.161 4.782 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.606 -4.081 6.147 1.00 0.00 C ATOM 0 H LEU A 6 -12.188 -3.858 2.546 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.962 -2.096 4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.886 -4.482 2.803 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.002 -3.634 4.056 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.742 -4.829 4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.610 -6.752 5.548 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.260 -6.624 3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.041 -6.117 5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.099 -4.714 6.885 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.561 -3.945 6.425 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.101 -3.111 6.113 1.00 0.00 H new ATOM 95 N ILE A 7 -9.672 -1.931 1.263 1.00 0.00 N ATOM 96 CA ILE A 7 -8.756 -1.178 0.423 1.00 0.00 C ATOM 97 C ILE A 7 -9.304 0.235 0.216 1.00 0.00 C ATOM 98 O ILE A 7 -8.573 1.214 0.350 1.00 0.00 O ATOM 99 CB ILE A 7 -8.485 -1.931 -0.882 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.547 -3.115 -0.646 1.00 0.00 C ATOM 101 CG2 ILE A 7 -7.954 -0.984 -1.959 1.00 0.00 C ATOM 102 CD1 ILE A 7 -6.088 -2.658 -0.597 1.00 0.00 C ATOM 0 H ILE A 7 -10.144 -2.703 0.793 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.787 -1.075 0.912 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.429 -2.336 -1.246 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.808 -3.610 0.289 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.675 -3.849 -1.441 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.769 -1.543 -2.876 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.690 -0.203 -2.152 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.024 -0.530 -1.618 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.442 -3.520 -0.428 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.823 -2.186 -1.543 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.958 -1.942 0.215 1.00 0.00 H new ATOM 114 N LYS A 8 -10.589 0.295 -0.107 1.00 0.00 N ATOM 115 CA LYS A 8 -11.278 1.571 -0.195 1.00 0.00 C ATOM 116 C LYS A 8 -10.917 2.426 1.021 1.00 0.00 C ATOM 117 O LYS A 8 -10.562 3.596 0.879 1.00 0.00 O ATOM 118 CB LYS A 8 -12.783 1.355 -0.369 1.00 0.00 C ATOM 119 CG LYS A 8 -13.494 2.675 -0.677 1.00 0.00 C ATOM 120 CD LYS A 8 -13.375 3.028 -2.161 1.00 0.00 C ATOM 121 CE LYS A 8 -14.163 4.299 -2.487 1.00 0.00 C ATOM 122 NZ LYS A 8 -14.028 4.640 -3.921 1.00 0.00 N ATOM 0 H LYS A 8 -11.169 -0.519 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.953 2.120 -1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.961 0.645 -1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.199 0.917 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.546 2.599 -0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.063 3.474 -0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.326 3.169 -2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.746 2.201 -2.766 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.215 4.155 -2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.801 5.125 -1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.569 5.505 -4.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.025 4.797 -4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.395 3.858 -4.500 1.00 0.00 H new ATOM 136 N LYS A 9 -11.019 1.810 2.189 1.00 0.00 N ATOM 137 CA LYS A 9 -10.910 2.546 3.437 1.00 0.00 C ATOM 138 C LYS A 9 -9.487 3.094 3.579 1.00 0.00 C ATOM 139 O LYS A 9 -9.293 4.210 4.057 1.00 0.00 O ATOM 140 CB LYS A 9 -11.353 1.677 4.615 1.00 0.00 C ATOM 141 CG LYS A 9 -12.863 1.434 4.578 1.00 0.00 C ATOM 142 CD LYS A 9 -13.623 2.600 5.211 1.00 0.00 C ATOM 143 CE LYS A 9 -15.127 2.324 5.242 1.00 0.00 C ATOM 144 NZ LYS A 9 -15.853 3.475 5.823 1.00 0.00 N ATOM 0 H LYS A 9 -11.176 0.808 2.298 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.584 3.402 3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.826 0.723 4.586 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.082 2.163 5.552 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.188 1.301 3.546 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.099 0.511 5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.260 2.767 6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.429 3.513 4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.488 2.131 4.232 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.326 1.427 5.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.873 3.271 5.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.520 3.641 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.677 4.323 5.247 1.00 0.00 H new ATOM 158 N PHE A 10 -8.530 2.282 3.152 1.00 0.00 N ATOM 159 CA PHE A 10 -7.133 2.674 3.215 1.00 0.00 C ATOM 160 C PHE A 10 -6.811 3.726 2.151 1.00 0.00 C ATOM 161 O PHE A 10 -5.963 4.591 2.365 1.00 0.00 O ATOM 162 CB PHE A 10 -6.303 1.418 2.943 1.00 0.00 C ATOM 163 CG PHE A 10 -6.619 0.248 3.876 1.00 0.00 C ATOM 164 CD1 PHE A 10 -7.128 0.485 5.114 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.391 -1.028 3.466 1.00 0.00 C ATOM 166 CE1 PHE A 10 -7.421 -0.601 5.981 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.684 -2.114 4.333 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.193 -1.878 5.572 1.00 0.00 C ATOM 0 H PHE A 10 -8.695 1.354 2.761 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.910 3.104 4.192 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.468 1.102 1.913 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.246 1.667 3.035 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.310 1.499 5.438 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.987 -1.216 2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.825 -0.413 6.965 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.503 -3.128 4.008 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.416 -2.704 6.231 1.00 0.00 H new ATOM 178 N GLY A 11 -7.505 3.617 1.028 1.00 0.00 N ATOM 179 CA GLY A 11 -7.190 4.437 -0.128 1.00 0.00 C ATOM 180 C GLY A 11 -5.972 3.888 -0.876 1.00 0.00 C ATOM 181 O GLY A 11 -5.139 4.652 -1.359 1.00 0.00 O ATOM 0 H GLY A 11 -8.285 2.973 0.894 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.048 4.471 -0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.994 5.461 0.191 1.00 0.00 H new ATOM 185 N ARG A 12 -5.910 2.566 -0.947 1.00 0.00 N ATOM 186 CA ARG A 12 -4.818 1.905 -1.641 1.00 0.00 C ATOM 187 C ARG A 12 -3.477 2.298 -1.016 1.00 0.00 C ATOM 188 O ARG A 12 -2.457 2.341 -1.701 1.00 0.00 O ATOM 189 CB ARG A 12 -4.807 2.272 -3.126 1.00 0.00 C ATOM 190 CG ARG A 12 -6.155 1.963 -3.778 1.00 0.00 C ATOM 191 CD ARG A 12 -6.131 2.290 -5.272 1.00 0.00 C ATOM 192 NE ARG A 12 -7.451 2.005 -5.875 1.00 0.00 N ATOM 193 CZ ARG A 12 -7.747 2.203 -7.166 1.00 0.00 C ATOM 194 NH1 ARG A 12 -6.814 2.684 -8.000 1.00 0.00 N ATOM 195 NH2 ARG A 12 -8.974 1.920 -7.625 1.00 0.00 N ATOM 0 H ARG A 12 -6.598 1.935 -0.535 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.967 0.829 -1.545 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.578 3.332 -3.240 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.018 1.719 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.398 0.910 -3.637 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.940 2.540 -3.289 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.874 3.339 -5.419 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.360 1.701 -5.769 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.183 1.634 -5.269 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.880 2.899 -7.651 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.038 2.835 -8.983 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.684 1.553 -6.991 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.198 2.071 -8.609 1.00 0.00 H new ATOM 209 N LYS A 13 -3.523 2.572 0.280 1.00 0.00 N ATOM 210 CA LYS A 13 -2.309 2.846 1.030 1.00 0.00 C ATOM 211 C LYS A 13 -1.559 1.535 1.274 1.00 0.00 C ATOM 212 O LYS A 13 -0.332 1.526 1.370 1.00 0.00 O ATOM 213 CB LYS A 13 -2.633 3.617 2.311 1.00 0.00 C ATOM 214 CG LYS A 13 -2.965 5.078 2.003 1.00 0.00 C ATOM 215 CD LYS A 13 -1.691 5.916 1.882 1.00 0.00 C ATOM 216 CE LYS A 13 -2.025 7.391 1.644 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.785 8.188 1.513 1.00 0.00 N ATOM 0 H LYS A 13 -4.382 2.610 0.829 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.644 3.492 0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.476 3.148 2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.784 3.569 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.533 5.138 1.075 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.599 5.485 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.098 5.816 2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.081 5.540 1.060 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.627 7.493 0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.624 7.772 2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.029 9.186 1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.225 8.105 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.228 7.834 0.709 1.00 0.00 H new ATOM 231 N ALA A 14 -2.326 0.460 1.367 1.00 0.00 N ATOM 232 CA ALA A 14 -1.746 -0.863 1.526 1.00 0.00 C ATOM 233 C ALA A 14 -0.934 -1.213 0.278 1.00 0.00 C ATOM 234 O ALA A 14 0.161 -1.765 0.380 1.00 0.00 O ATOM 235 CB ALA A 14 -2.857 -1.878 1.804 1.00 0.00 C ATOM 0 H ALA A 14 -3.345 0.477 1.335 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.066 -0.884 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.422 -2.870 1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.383 -1.600 2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.558 -1.887 0.970 1.00 0.00 H new ATOM 241 N ILE A 15 -1.502 -0.880 -0.871 1.00 0.00 N ATOM 242 CA ILE A 15 -0.849 -1.163 -2.138 1.00 0.00 C ATOM 243 C ILE A 15 0.377 -0.260 -2.288 1.00 0.00 C ATOM 244 O ILE A 15 1.437 -0.713 -2.717 1.00 0.00 O ATOM 245 CB ILE A 15 -1.846 -1.042 -3.293 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.904 -2.146 -3.222 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.124 -1.026 -4.642 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.186 -1.723 -3.941 1.00 0.00 C ATOM 0 H ILE A 15 -2.407 -0.417 -0.952 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.492 -2.193 -2.161 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.367 -0.090 -3.196 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.514 -3.058 -3.673 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.126 -2.376 -2.180 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.856 -0.939 -5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.442 -0.177 -4.679 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.560 -1.951 -4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.921 -2.525 -3.876 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.587 -0.824 -3.472 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.965 -1.518 -4.988 1.00 0.00 H new ATOM 260 N SER A 16 0.192 1.001 -1.925 1.00 0.00 N ATOM 261 CA SER A 16 1.260 1.979 -2.045 1.00 0.00 C ATOM 262 C SER A 16 2.457 1.554 -1.191 1.00 0.00 C ATOM 263 O SER A 16 3.604 1.682 -1.618 1.00 0.00 O ATOM 264 CB SER A 16 0.780 3.371 -1.632 1.00 0.00 C ATOM 265 OG SER A 16 -0.214 3.877 -2.517 1.00 0.00 O ATOM 0 H SER A 16 -0.682 1.368 -1.548 1.00 0.00 H new ATOM 0 HA SER A 16 1.566 2.025 -3.090 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.377 3.330 -0.620 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.628 4.055 -1.610 1.00 0.00 H new ATOM 0 HG SER A 16 -1.066 3.423 -2.346 1.00 0.00 H new ATOM 271 N TYR A 17 2.148 1.059 -0.002 1.00 0.00 N ATOM 272 CA TYR A 17 3.184 0.641 0.926 1.00 0.00 C ATOM 273 C TYR A 17 3.866 -0.643 0.445 1.00 0.00 C ATOM 274 O TYR A 17 5.063 -0.830 0.654 1.00 0.00 O ATOM 275 CB TYR A 17 2.476 0.362 2.253 1.00 0.00 C ATOM 276 CG TYR A 17 3.411 -0.095 3.374 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.064 0.841 4.152 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.602 -1.441 3.608 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.944 0.410 5.207 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.482 -1.870 4.664 1.00 0.00 C ATOM 281 CZ TYR A 17 5.110 -0.923 5.412 1.00 0.00 C ATOM 282 OH TYR A 17 5.942 -1.330 6.408 1.00 0.00 O ATOM 0 H TYR A 17 1.195 0.938 0.340 1.00 0.00 H new ATOM 0 HA TYR A 17 3.951 1.410 1.016 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.957 1.265 2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.716 -0.403 2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.915 1.895 3.969 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.092 -2.173 2.999 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.461 1.131 5.823 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.640 -2.921 4.858 1.00 0.00 H new ATOM 0 HH TYR A 17 5.962 -2.309 6.438 1.00 0.00 H new ATOM 292 N ALA A 18 3.072 -1.493 -0.188 1.00 0.00 N ATOM 293 CA ALA A 18 3.588 -2.745 -0.718 1.00 0.00 C ATOM 294 C ALA A 18 4.589 -2.447 -1.835 1.00 0.00 C ATOM 295 O ALA A 18 5.650 -3.065 -1.904 1.00 0.00 O ATOM 296 CB ALA A 18 2.424 -3.616 -1.194 1.00 0.00 C ATOM 0 H ALA A 18 2.076 -1.341 -0.346 1.00 0.00 H new ATOM 0 HA ALA A 18 4.116 -3.302 0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.811 -4.555 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.758 -3.823 -0.356 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.872 -3.092 -1.974 1.00 0.00 H new ATOM 302 N VAL A 19 4.216 -1.499 -2.684 1.00 0.00 N ATOM 303 CA VAL A 19 5.052 -1.135 -3.813 1.00 0.00 C ATOM 304 C VAL A 19 6.296 -0.401 -3.307 1.00 0.00 C ATOM 305 O VAL A 19 7.402 -0.642 -3.787 1.00 0.00 O ATOM 306 CB VAL A 19 4.244 -0.315 -4.821 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.159 0.340 -5.857 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.177 -1.178 -5.500 1.00 0.00 C ATOM 0 H VAL A 19 3.345 -0.973 -2.611 1.00 0.00 H new ATOM 0 HA VAL A 19 5.392 -2.028 -4.338 1.00 0.00 H new ATOM 0 HB VAL A 19 3.736 0.479 -4.274 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.558 0.916 -6.561 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.863 1.002 -5.353 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.709 -0.431 -6.396 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.617 -0.571 -6.212 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.657 -2.003 -6.026 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.496 -1.575 -4.747 1.00 0.00 H new ATOM 318 N LYS A 20 6.072 0.480 -2.343 1.00 0.00 N ATOM 319 CA LYS A 20 7.155 1.273 -1.787 1.00 0.00 C ATOM 320 C LYS A 20 8.174 0.343 -1.126 1.00 0.00 C ATOM 321 O LYS A 20 9.380 0.537 -1.266 1.00 0.00 O ATOM 322 CB LYS A 20 6.605 2.349 -0.850 1.00 0.00 C ATOM 323 CG LYS A 20 7.725 3.264 -0.348 1.00 0.00 C ATOM 324 CD LYS A 20 8.309 4.094 -1.492 1.00 0.00 C ATOM 325 CE LYS A 20 8.926 5.392 -0.968 1.00 0.00 C ATOM 326 NZ LYS A 20 10.096 5.101 -0.110 1.00 0.00 N ATOM 0 H LYS A 20 5.156 0.662 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 20 7.679 1.810 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.853 2.941 -1.372 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.108 1.878 -0.002 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.338 3.927 0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.512 2.664 0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.067 3.513 -2.017 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.527 4.325 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.229 6.021 -1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.182 5.952 -0.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.563 5.992 0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.782 4.607 0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.767 4.500 -0.630 1.00 0.00 H new ATOM 340 N LYS A 21 7.651 -0.647 -0.417 1.00 0.00 N ATOM 341 CA LYS A 21 8.499 -1.628 0.237 1.00 0.00 C ATOM 342 C LYS A 21 9.274 -2.414 -0.823 1.00 0.00 C ATOM 343 O LYS A 21 10.466 -2.673 -0.662 1.00 0.00 O ATOM 344 CB LYS A 21 7.673 -2.512 1.175 1.00 0.00 C ATOM 345 CG LYS A 21 8.561 -3.525 1.899 1.00 0.00 C ATOM 346 CD LYS A 21 7.753 -4.336 2.914 1.00 0.00 C ATOM 347 CE LYS A 21 8.630 -5.386 3.599 1.00 0.00 C ATOM 348 NZ LYS A 21 7.834 -6.174 4.566 1.00 0.00 N ATOM 0 H LYS A 21 6.650 -0.790 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 21 9.235 -1.132 0.870 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.156 -1.889 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.907 -3.037 0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.019 -4.197 1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.373 -3.005 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.327 -3.668 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.918 -4.825 2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.065 -6.049 2.851 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.458 -4.898 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.444 -6.882 5.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.439 -5.540 5.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.059 -6.655 4.067 1.00 0.00 H new ATOM 362 N ALA A 22 8.565 -2.772 -1.885 1.00 0.00 N ATOM 363 CA ALA A 22 9.120 -3.664 -2.888 1.00 0.00 C ATOM 364 C ALA A 22 9.923 -2.847 -3.902 1.00 0.00 C ATOM 365 O ALA A 22 10.410 -3.388 -4.895 1.00 0.00 O ATOM 366 CB ALA A 22 7.989 -4.459 -3.545 1.00 0.00 C ATOM 0 H ALA A 22 7.612 -2.460 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 22 9.800 -4.382 -2.430 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.405 -5.129 -4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.468 -5.044 -2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.288 -3.771 -4.018 1.00 0.00 H new ATOM 372 N ARG A 23 10.038 -1.558 -3.618 1.00 0.00 N ATOM 373 CA ARG A 23 10.995 -0.720 -4.320 1.00 0.00 C ATOM 374 C ARG A 23 11.867 0.042 -3.320 1.00 0.00 C ATOM 375 O ARG A 23 12.375 1.119 -3.627 1.00 0.00 O ATOM 376 CB ARG A 23 10.284 0.282 -5.232 1.00 0.00 C ATOM 377 CG ARG A 23 9.533 -0.437 -6.355 1.00 0.00 C ATOM 378 CD ARG A 23 8.898 0.567 -7.320 1.00 0.00 C ATOM 379 NE ARG A 23 8.234 -0.150 -8.431 1.00 0.00 N ATOM 380 CZ ARG A 23 7.518 0.451 -9.392 1.00 0.00 C ATOM 381 NH1 ARG A 23 7.475 1.789 -9.457 1.00 0.00 N ATOM 382 NH2 ARG A 23 6.847 -0.285 -10.287 1.00 0.00 N ATOM 0 H ARG A 23 9.484 -1.074 -2.911 1.00 0.00 H new ATOM 0 HA ARG A 23 11.620 -1.371 -4.931 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.585 0.880 -4.647 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.013 0.971 -5.660 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.219 -1.086 -6.899 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.760 -1.077 -5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.173 1.185 -6.790 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.661 1.238 -7.714 1.00 0.00 H new ATOM 0 HE ARG A 23 8.327 -1.165 -8.468 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.987 2.349 -8.776 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.930 2.247 -10.188 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.880 -1.303 -10.238 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.302 0.173 -11.018 1.00 0.00 H new ATOM 396 N GLY A 24 12.015 -0.548 -2.142 1.00 0.00 N ATOM 397 CA GLY A 24 12.778 0.083 -1.079 1.00 0.00 C ATOM 398 C GLY A 24 12.578 -0.649 0.248 1.00 0.00 C ATOM 399 O GLY A 24 11.838 -0.184 1.113 1.00 0.00 O ATOM 0 H GLY A 24 11.619 -1.457 -1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.836 0.088 -1.340 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.471 1.124 -0.974 1.00 0.00 H new ATOM 403 N LYS A 25 13.253 -1.783 0.370 1.00 0.00 N ATOM 404 CA LYS A 25 13.143 -2.595 1.570 1.00 0.00 C ATOM 405 C LYS A 25 13.867 -1.895 2.722 1.00 0.00 C ATOM 406 O LYS A 25 13.366 -1.859 3.845 1.00 0.00 O ATOM 407 CB LYS A 25 13.642 -4.016 1.302 1.00 0.00 C ATOM 408 CG LYS A 25 12.742 -4.734 0.295 1.00 0.00 C ATOM 409 CD LYS A 25 13.322 -6.096 -0.086 1.00 0.00 C ATOM 410 CE LYS A 25 12.403 -6.830 -1.064 1.00 0.00 C ATOM 411 NZ LYS A 25 12.989 -8.134 -1.447 1.00 0.00 N ATOM 0 H LYS A 25 13.878 -2.159 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 25 12.099 -2.699 1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.663 -3.981 0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.669 -4.578 2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.747 -4.865 0.720 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.629 -4.120 -0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.306 -5.963 -0.536 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.461 -6.700 0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.425 -6.984 -0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.247 -6.220 -1.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.352 -8.619 -2.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.912 -7.980 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.115 -8.721 -0.598 1.00 0.00 H new ATOM 425 N HIS A 26 15.034 -1.354 2.404 1.00 0.00 N ATOM 426 CA HIS A 26 15.827 -0.648 3.396 1.00 0.00 C ATOM 427 C HIS A 26 16.749 0.354 2.697 1.00 0.00 C ATOM 428 O HIS A 26 17.187 0.104 1.599 1.00 0.00 O ATOM 429 CB HIS A 26 16.588 -1.633 4.285 1.00 0.00 C ATOM 430 CG HIS A 26 17.436 -2.621 3.521 1.00 0.00 C ATOM 431 ND1 HIS A 26 18.764 -2.385 3.209 1.00 0.00 N ATOM 432 CD2 HIS A 26 17.133 -3.849 3.011 1.00 0.00 C ATOM 433 CE1 HIS A 26 19.228 -3.430 2.540 1.00 0.00 C ATOM 434 NE2 HIS A 26 18.217 -4.337 2.419 1.00 0.00 N ATOM 435 OXT HIS A 26 16.983 1.427 3.380 1.00 0.00 O ATOM 0 H HIS A 26 15.449 -1.390 1.473 1.00 0.00 H new ATOM 0 HA HIS A 26 15.170 -0.084 4.058 1.00 0.00 H new ATOM 0 HB2 HIS A 26 17.227 -1.072 4.967 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.872 -2.181 4.898 1.00 0.00 H new ATOM 0 HD2 HIS A 26 16.174 -4.341 3.077 1.00 0.00 H new ATOM 0 HE1 HIS A 26 20.232 -3.544 2.157 1.00 0.00 H new ATOM 0 HE2 HIS A 26 18.283 -5.241 1.951 1.00 0.00 H new TER 444 HIS A 26