USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 3 TYR OH : rot 81:sc= 1.25 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0357 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.9! USER MOD Single : A 13 SER OG : rot 180:sc= 0.00714 USER MOD Single : A 14 ASN : amide:sc= -1 X(o=-1,f=-0.91) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -48:sc= 0.561 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.742 -8.204 -1.009 1.00 0.00 N ATOM 26 CA PRO A 2 9.267 -8.128 -0.865 1.00 0.00 C ATOM 27 C PRO A 2 8.741 -6.809 -1.437 1.00 0.00 C ATOM 28 O PRO A 2 9.500 -5.916 -1.762 1.00 0.00 O ATOM 29 CB PRO A 2 9.047 -8.190 0.644 1.00 0.00 C ATOM 30 CG PRO A 2 10.320 -7.686 1.242 1.00 0.00 C ATOM 31 CD PRO A 2 11.428 -8.037 0.285 1.00 0.00 C ATOM 0 HA PRO A 2 8.745 -8.922 -1.399 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.199 -7.575 0.945 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.834 -9.208 0.970 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.272 -6.608 1.397 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.494 -8.141 2.217 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.180 -7.250 0.239 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.941 -8.951 0.586 1.00 0.00 H new ATOM 39 N TYR A 3 7.442 -6.682 -1.561 1.00 0.00 N ATOM 40 CA TYR A 3 6.844 -5.424 -2.111 1.00 0.00 C ATOM 41 C TYR A 3 7.347 -4.196 -1.342 1.00 0.00 C ATOM 42 O TYR A 3 7.615 -4.267 -0.157 1.00 0.00 O ATOM 43 CB TYR A 3 5.340 -5.607 -1.920 1.00 0.00 C ATOM 44 CG TYR A 3 4.556 -4.978 -3.043 1.00 0.00 C ATOM 45 CD1 TYR A 3 4.937 -5.155 -4.381 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.425 -4.226 -2.734 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.179 -4.575 -5.405 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.669 -3.647 -3.751 1.00 0.00 C ATOM 49 CZ TYR A 3 3.043 -3.820 -5.088 1.00 0.00 C ATOM 50 OH TYR A 3 2.294 -3.244 -6.094 1.00 0.00 O ATOM 0 H TYR A 3 6.766 -7.401 -1.303 1.00 0.00 H new ATOM 0 HA TYR A 3 7.114 -5.257 -3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.107 -6.670 -1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.037 -5.164 -0.971 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.814 -5.738 -4.621 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.133 -4.091 -1.703 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.469 -4.709 -6.436 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.793 -3.064 -3.507 1.00 0.00 H new ATOM 0 HH TYR A 3 1.699 -3.917 -6.485 1.00 0.00 H new ATOM 60 N THR A 4 7.484 -3.076 -2.011 1.00 0.00 N ATOM 61 CA THR A 4 7.979 -1.843 -1.318 1.00 0.00 C ATOM 62 C THR A 4 7.500 -0.581 -2.049 1.00 0.00 C ATOM 63 O THR A 4 8.273 0.108 -2.690 1.00 0.00 O ATOM 64 CB THR A 4 9.524 -1.921 -1.346 1.00 0.00 C ATOM 65 OG1 THR A 4 9.960 -3.012 -2.153 1.00 0.00 O ATOM 66 CG2 THR A 4 10.048 -2.107 0.075 1.00 0.00 C ATOM 0 H THR A 4 7.276 -2.962 -3.003 1.00 0.00 H new ATOM 0 HA THR A 4 7.599 -1.788 -0.298 1.00 0.00 H new ATOM 0 HB THR A 4 9.911 -0.994 -1.770 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.939 -3.043 -2.159 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.136 -2.162 0.057 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.738 -1.263 0.691 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.645 -3.029 0.494 1.00 0.00 H new ATOM 74 N ALA A 5 6.233 -0.267 -1.952 1.00 0.00 N ATOM 75 CA ALA A 5 5.704 0.957 -2.629 1.00 0.00 C ATOM 76 C ALA A 5 6.448 2.199 -2.125 1.00 0.00 C ATOM 77 O ALA A 5 6.858 2.252 -0.982 1.00 0.00 O ATOM 78 CB ALA A 5 4.229 1.034 -2.229 1.00 0.00 C ATOM 0 H ALA A 5 5.540 -0.806 -1.432 1.00 0.00 H new ATOM 0 HA ALA A 5 5.833 0.913 -3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.772 1.910 -2.690 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.713 0.136 -2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.150 1.111 -1.145 1.00 0.00 H new ATOM 84 N ARG A 6 6.620 3.195 -2.963 1.00 0.00 N ATOM 85 CA ARG A 6 7.323 4.433 -2.525 1.00 0.00 C ATOM 86 C ARG A 6 6.431 5.197 -1.540 1.00 0.00 C ATOM 87 O ARG A 6 5.897 6.246 -1.849 1.00 0.00 O ATOM 88 CB ARG A 6 7.553 5.244 -3.807 1.00 0.00 C ATOM 89 CG ARG A 6 6.209 5.561 -4.485 1.00 0.00 C ATOM 90 CD ARG A 6 6.099 7.067 -4.742 1.00 0.00 C ATOM 91 NE ARG A 6 6.614 7.259 -6.132 1.00 0.00 N ATOM 92 CZ ARG A 6 5.871 6.986 -7.187 1.00 0.00 C ATOM 93 NH1 ARG A 6 4.645 6.529 -7.067 1.00 0.00 N ATOM 94 NH2 ARG A 6 6.367 7.172 -8.379 1.00 0.00 N ATOM 0 H ARG A 6 6.301 3.199 -3.932 1.00 0.00 H new ATOM 0 HA ARG A 6 8.266 4.229 -2.017 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.077 6.170 -3.571 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.190 4.683 -4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.128 5.016 -5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.385 5.230 -3.853 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.068 7.409 -4.652 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.687 7.635 -4.021 1.00 0.00 H new ATOM 0 HE ARG A 6 7.562 7.609 -6.268 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.246 6.377 -6.141 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.093 6.326 -7.900 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.318 7.524 -8.486 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.804 6.965 -9.204 1.00 0.00 H new ATOM 108 N ILE A 7 6.240 4.648 -0.372 1.00 0.00 N ATOM 109 CA ILE A 7 5.352 5.291 0.639 1.00 0.00 C ATOM 110 C ILE A 7 6.110 5.605 1.926 1.00 0.00 C ATOM 111 O ILE A 7 6.237 6.749 2.323 1.00 0.00 O ATOM 112 CB ILE A 7 4.270 4.242 0.936 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.603 3.800 -0.372 1.00 0.00 C ATOM 114 CG2 ILE A 7 3.238 4.839 1.899 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.522 2.762 -0.101 1.00 0.00 C ATOM 0 H ILE A 7 6.666 3.771 -0.071 1.00 0.00 H new ATOM 0 HA ILE A 7 4.950 6.233 0.267 1.00 0.00 H new ATOM 0 HB ILE A 7 4.721 3.366 1.403 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.167 4.664 -0.874 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.352 3.385 -1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.468 4.098 2.112 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.731 5.128 2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.780 5.717 1.443 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.061 2.462 -1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.967 1.890 0.379 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.763 3.190 0.554 1.00 0.00 H new ATOM 127 N LYS A 8 6.569 4.586 2.601 1.00 0.00 N ATOM 128 CA LYS A 8 7.269 4.796 3.895 1.00 0.00 C ATOM 129 C LYS A 8 8.405 3.789 4.090 1.00 0.00 C ATOM 130 O LYS A 8 8.934 3.662 5.180 1.00 0.00 O ATOM 131 CB LYS A 8 6.165 4.536 4.925 1.00 0.00 C ATOM 132 CG LYS A 8 6.691 4.813 6.340 1.00 0.00 C ATOM 133 CD LYS A 8 6.845 3.498 7.107 1.00 0.00 C ATOM 134 CE LYS A 8 7.672 3.739 8.371 1.00 0.00 C ATOM 135 NZ LYS A 8 7.559 2.476 9.152 1.00 0.00 N ATOM 0 H LYS A 8 6.487 3.613 2.308 1.00 0.00 H new ATOM 0 HA LYS A 8 7.727 5.783 3.967 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.305 5.172 4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.823 3.504 4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.651 5.327 6.286 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.005 5.474 6.869 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.865 3.102 7.371 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.331 2.752 6.478 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.711 3.960 8.127 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.290 4.589 8.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.101 2.564 10.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.560 2.295 9.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.937 1.686 8.591 1.00 0.00 H new ATOM 149 N GLY A 9 8.758 3.033 3.074 1.00 0.00 N ATOM 150 CA GLY A 9 9.820 2.004 3.255 1.00 0.00 C ATOM 151 C GLY A 9 9.273 0.942 4.213 1.00 0.00 C ATOM 152 O GLY A 9 10.013 0.251 4.886 1.00 0.00 O ATOM 0 H GLY A 9 8.357 3.087 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.087 1.556 2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.726 2.455 3.660 1.00 0.00 H new ATOM 156 N ARG A 10 7.965 0.823 4.279 1.00 0.00 N ATOM 157 CA ARG A 10 7.335 -0.167 5.185 1.00 0.00 C ATOM 158 C ARG A 10 7.418 -1.566 4.575 1.00 0.00 C ATOM 159 O ARG A 10 7.310 -2.558 5.271 1.00 0.00 O ATOM 160 CB ARG A 10 5.863 0.292 5.310 1.00 0.00 C ATOM 161 CG ARG A 10 5.003 -0.830 5.904 1.00 0.00 C ATOM 162 CD ARG A 10 3.757 -0.234 6.560 1.00 0.00 C ATOM 163 NE ARG A 10 2.913 -1.412 6.925 1.00 0.00 N ATOM 164 CZ ARG A 10 3.223 -2.192 7.943 1.00 0.00 C ATOM 165 NH1 ARG A 10 4.279 -1.963 8.689 1.00 0.00 N ATOM 166 NH2 ARG A 10 2.461 -3.215 8.215 1.00 0.00 N ATOM 0 H ARG A 10 7.308 1.381 3.733 1.00 0.00 H new ATOM 0 HA ARG A 10 7.828 -0.218 6.156 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.804 1.178 5.942 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.479 0.574 4.330 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.713 -1.532 5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.579 -1.392 6.639 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.017 0.354 7.440 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.231 0.432 5.876 1.00 0.00 H new ATOM 0 HE ARG A 10 2.079 -1.618 6.375 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.883 -1.166 8.487 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.496 -2.582 9.470 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.637 -3.404 7.644 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.689 -3.826 8.999 1.00 0.00 H new ATOM 180 N THR A 11 7.567 -1.654 3.275 1.00 0.00 N ATOM 181 CA THR A 11 7.605 -2.985 2.604 1.00 0.00 C ATOM 182 C THR A 11 6.233 -3.646 2.788 1.00 0.00 C ATOM 183 O THR A 11 5.541 -3.381 3.754 1.00 0.00 O ATOM 184 CB THR A 11 8.764 -3.787 3.270 1.00 0.00 C ATOM 185 OG1 THR A 11 9.740 -4.101 2.290 1.00 0.00 O ATOM 186 CG2 THR A 11 8.250 -5.089 3.892 1.00 0.00 C ATOM 0 H THR A 11 7.664 -0.854 2.649 1.00 0.00 H new ATOM 0 HA THR A 11 7.795 -2.928 1.532 1.00 0.00 H new ATOM 0 HB THR A 11 9.197 -3.171 4.058 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.471 -4.604 2.706 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.081 -5.627 4.349 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.504 -4.859 4.653 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.799 -5.709 3.117 1.00 0.00 H new ATOM 194 N PHE A 12 5.837 -4.497 1.881 1.00 0.00 N ATOM 195 CA PHE A 12 4.508 -5.146 2.028 1.00 0.00 C ATOM 196 C PHE A 12 4.533 -6.589 1.532 1.00 0.00 C ATOM 197 O PHE A 12 4.964 -6.883 0.437 1.00 0.00 O ATOM 198 CB PHE A 12 3.572 -4.257 1.207 1.00 0.00 C ATOM 199 CG PHE A 12 3.132 -3.125 2.103 1.00 0.00 C ATOM 200 CD1 PHE A 12 3.879 -1.939 2.177 1.00 0.00 C ATOM 201 CD2 PHE A 12 1.985 -3.280 2.874 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.466 -0.905 3.039 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.568 -2.259 3.729 1.00 0.00 C ATOM 204 CZ PHE A 12 2.308 -1.073 3.814 1.00 0.00 C ATOM 0 H PHE A 12 6.370 -4.767 1.055 1.00 0.00 H new ATOM 0 HA PHE A 12 4.185 -5.224 3.066 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.083 -3.873 0.324 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.711 -4.826 0.855 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.768 -1.820 1.575 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.414 -4.195 2.811 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.036 0.010 3.103 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.676 -2.383 4.324 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.986 -0.285 4.478 1.00 0.00 H new ATOM 214 N SER A 13 4.076 -7.495 2.358 1.00 0.00 N ATOM 215 CA SER A 13 4.066 -8.935 1.972 1.00 0.00 C ATOM 216 C SER A 13 3.206 -9.145 0.726 1.00 0.00 C ATOM 217 O SER A 13 3.406 -10.090 -0.016 1.00 0.00 O ATOM 218 CB SER A 13 3.462 -9.671 3.168 1.00 0.00 C ATOM 219 OG SER A 13 2.264 -9.017 3.565 1.00 0.00 O ATOM 0 H SER A 13 3.708 -7.296 3.288 1.00 0.00 H new ATOM 0 HA SER A 13 5.065 -9.300 1.734 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.254 -10.708 2.904 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.172 -9.689 3.995 1.00 0.00 H new ATOM 0 HG SER A 13 1.873 -9.487 4.331 1.00 0.00 H new ATOM 225 N ASN A 14 2.251 -8.275 0.485 1.00 0.00 N ATOM 226 CA ASN A 14 1.391 -8.447 -0.719 1.00 0.00 C ATOM 227 C ASN A 14 0.811 -7.119 -1.202 1.00 0.00 C ATOM 228 O ASN A 14 0.552 -6.217 -0.428 1.00 0.00 O ATOM 229 CB ASN A 14 0.277 -9.394 -0.284 1.00 0.00 C ATOM 230 CG ASN A 14 0.721 -10.841 -0.507 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.776 -11.623 0.421 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.043 -11.234 -1.710 1.00 0.00 N ATOM 0 H ASN A 14 2.036 -7.464 1.066 1.00 0.00 H new ATOM 0 HA ASN A 14 1.966 -8.840 -1.558 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.039 -9.234 0.767 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.631 -9.189 -0.851 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.340 -12.197 -1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.997 -10.578 -2.490 1.00 0.00 H new ATOM 239 N GLU A 15 0.596 -7.009 -2.490 1.00 0.00 N ATOM 240 CA GLU A 15 0.020 -5.755 -3.057 1.00 0.00 C ATOM 241 C GLU A 15 -1.382 -5.530 -2.495 1.00 0.00 C ATOM 242 O GLU A 15 -1.838 -4.410 -2.367 1.00 0.00 O ATOM 243 CB GLU A 15 -0.031 -5.976 -4.571 1.00 0.00 C ATOM 244 CG GLU A 15 -0.557 -4.713 -5.256 1.00 0.00 C ATOM 245 CD GLU A 15 -0.549 -4.915 -6.773 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.515 -4.810 -7.358 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.608 -5.171 -7.321 1.00 0.00 O ATOM 0 H GLU A 15 0.796 -7.738 -3.174 1.00 0.00 H new ATOM 0 HA GLU A 15 0.613 -4.876 -2.804 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.963 -6.219 -4.947 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.676 -6.824 -4.804 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.568 -4.494 -4.913 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.062 -3.857 -4.989 1.00 0.00 H new ATOM 254 N LYS A 16 -2.056 -6.591 -2.140 1.00 0.00 N ATOM 255 CA LYS A 16 -3.425 -6.461 -1.560 1.00 0.00 C ATOM 256 C LYS A 16 -3.350 -5.609 -0.292 1.00 0.00 C ATOM 257 O LYS A 16 -4.254 -4.859 0.026 1.00 0.00 O ATOM 258 CB LYS A 16 -3.870 -7.884 -1.227 1.00 0.00 C ATOM 259 CG LYS A 16 -4.640 -8.471 -2.412 1.00 0.00 C ATOM 260 CD LYS A 16 -3.658 -9.109 -3.397 1.00 0.00 C ATOM 261 CE LYS A 16 -4.396 -9.476 -4.686 1.00 0.00 C ATOM 262 NZ LYS A 16 -3.652 -10.646 -5.234 1.00 0.00 N ATOM 0 H LYS A 16 -1.715 -7.548 -2.227 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.126 -5.982 -2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.002 -8.504 -1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.499 -7.880 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.354 -9.216 -2.061 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.213 -7.689 -2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.844 -8.417 -3.615 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.210 -9.999 -2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.438 -9.728 -4.487 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.398 -8.644 -5.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.098 -10.957 -6.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.666 -10.374 -5.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.672 -11.424 -4.544 1.00 0.00 H new ATOM 276 N GLU A 17 -2.251 -5.705 0.412 1.00 0.00 N ATOM 277 CA GLU A 17 -2.064 -4.890 1.642 1.00 0.00 C ATOM 278 C GLU A 17 -1.592 -3.502 1.234 1.00 0.00 C ATOM 279 O GLU A 17 -2.123 -2.496 1.665 1.00 0.00 O ATOM 280 CB GLU A 17 -0.970 -5.606 2.430 1.00 0.00 C ATOM 281 CG GLU A 17 -1.598 -6.434 3.553 1.00 0.00 C ATOM 282 CD GLU A 17 -0.849 -7.762 3.692 1.00 0.00 C ATOM 283 OE1 GLU A 17 -1.045 -8.622 2.849 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.093 -7.896 4.639 1.00 0.00 O ATOM 0 H GLU A 17 -1.470 -6.320 0.182 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.977 -4.784 2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.395 -6.252 1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.274 -4.878 2.848 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.557 -5.882 4.492 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.650 -6.619 3.337 1.00 0.00 H new ATOM 291 N LEU A 18 -0.600 -3.448 0.379 1.00 0.00 N ATOM 292 CA LEU A 18 -0.083 -2.131 -0.099 1.00 0.00 C ATOM 293 C LEU A 18 -1.232 -1.356 -0.750 1.00 0.00 C ATOM 294 O LEU A 18 -1.285 -0.148 -0.696 1.00 0.00 O ATOM 295 CB LEU A 18 1.030 -2.484 -1.107 1.00 0.00 C ATOM 296 CG LEU A 18 1.537 -1.257 -1.902 1.00 0.00 C ATOM 297 CD1 LEU A 18 0.569 -0.944 -3.044 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.709 -0.017 -1.006 1.00 0.00 C ATOM 0 H LEU A 18 -0.125 -4.263 -0.009 1.00 0.00 H new ATOM 0 HA LEU A 18 0.310 -1.497 0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.866 -2.935 -0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.656 -3.233 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 18 2.518 -1.508 -2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.930 -0.079 -3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.503 -1.803 -3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.418 -0.726 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.066 0.819 -1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.751 0.243 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.432 -0.234 -0.220 1.00 0.00 H new ATOM 310 N ARG A 19 -2.175 -2.055 -1.334 1.00 0.00 N ATOM 311 CA ARG A 19 -3.352 -1.364 -1.954 1.00 0.00 C ATOM 312 C ARG A 19 -4.058 -0.536 -0.876 1.00 0.00 C ATOM 313 O ARG A 19 -4.263 0.653 -1.021 1.00 0.00 O ATOM 314 CB ARG A 19 -4.258 -2.489 -2.445 1.00 0.00 C ATOM 315 CG ARG A 19 -4.079 -2.680 -3.954 1.00 0.00 C ATOM 316 CD ARG A 19 -5.241 -2.011 -4.686 1.00 0.00 C ATOM 317 NE ARG A 19 -5.153 -2.508 -6.094 1.00 0.00 N ATOM 318 CZ ARG A 19 -4.264 -2.027 -6.940 1.00 0.00 C ATOM 319 NH1 ARG A 19 -3.403 -1.101 -6.581 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.234 -2.484 -8.162 1.00 0.00 N ATOM 0 H ARG A 19 -2.182 -3.072 -1.409 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.077 -0.692 -2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.019 -3.415 -1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.298 -2.255 -2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.132 -2.247 -4.278 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.044 -3.742 -4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.197 -2.276 -4.234 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.159 -0.925 -4.646 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.796 -3.236 -6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.413 -0.738 -5.628 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.725 -0.746 -7.255 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.894 -3.205 -8.453 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.551 -2.120 -8.826 1.00 0.00 H new ATOM 334 N ASP A 20 -4.396 -1.169 0.219 1.00 0.00 N ATOM 335 CA ASP A 20 -5.053 -0.438 1.345 1.00 0.00 C ATOM 336 C ASP A 20 -4.085 0.611 1.887 1.00 0.00 C ATOM 337 O ASP A 20 -4.471 1.723 2.193 1.00 0.00 O ATOM 338 CB ASP A 20 -5.346 -1.503 2.404 1.00 0.00 C ATOM 339 CG ASP A 20 -6.688 -2.171 2.098 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.720 -3.019 1.221 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.662 -1.825 2.747 1.00 0.00 O ATOM 0 H ASP A 20 -4.245 -2.164 0.382 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.965 0.077 1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.551 -2.248 2.415 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.371 -1.049 3.395 1.00 0.00 H new ATOM 346 N PHE A 21 -2.823 0.271 1.974 1.00 0.00 N ATOM 347 CA PHE A 21 -1.817 1.260 2.458 1.00 0.00 C ATOM 348 C PHE A 21 -1.736 2.415 1.454 1.00 0.00 C ATOM 349 O PHE A 21 -1.458 3.545 1.805 1.00 0.00 O ATOM 350 CB PHE A 21 -0.485 0.501 2.517 1.00 0.00 C ATOM 351 CG PHE A 21 0.512 1.311 3.316 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.186 1.752 4.605 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.760 1.624 2.765 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.108 2.505 5.342 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.683 2.375 3.503 1.00 0.00 C ATOM 356 CZ PHE A 21 2.357 2.817 4.790 1.00 0.00 C ATOM 0 H PHE A 21 -2.449 -0.646 1.731 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.072 1.678 3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.630 -0.477 2.977 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.107 0.327 1.510 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.777 1.511 5.030 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.011 1.286 1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.856 2.845 6.336 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.647 2.613 3.079 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.068 3.399 5.358 1.00 0.00 H new ATOM 366 N LEU A 22 -1.994 2.126 0.204 1.00 0.00 N ATOM 367 CA LEU A 22 -1.954 3.179 -0.853 1.00 0.00 C ATOM 368 C LEU A 22 -3.015 4.240 -0.557 1.00 0.00 C ATOM 369 O LEU A 22 -2.850 5.402 -0.882 1.00 0.00 O ATOM 370 CB LEU A 22 -2.273 2.440 -2.164 1.00 0.00 C ATOM 371 CG LEU A 22 -1.222 2.757 -3.236 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.185 2.368 -2.745 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.561 1.957 -4.497 1.00 0.00 C ATOM 0 H LEU A 22 -2.234 1.193 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.992 3.689 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.303 1.365 -1.983 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.261 2.731 -2.520 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.230 3.826 -3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.917 2.600 -3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.423 2.928 -1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.212 1.300 -2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.824 2.169 -5.272 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.548 0.892 -4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.552 2.240 -4.852 1.00 0.00 H new ATOM 385 N GLU A 23 -4.097 3.849 0.070 1.00 0.00 N ATOM 386 CA GLU A 23 -5.163 4.838 0.403 1.00 0.00 C ATOM 387 C GLU A 23 -4.630 5.798 1.460 1.00 0.00 C ATOM 388 O GLU A 23 -4.935 6.976 1.454 1.00 0.00 O ATOM 389 CB GLU A 23 -6.338 4.018 0.938 1.00 0.00 C ATOM 390 CG GLU A 23 -7.045 3.302 -0.224 1.00 0.00 C ATOM 391 CD GLU A 23 -8.544 3.612 -0.191 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.077 3.753 0.898 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.133 3.702 -1.257 1.00 0.00 O ATOM 0 H GLU A 23 -4.286 2.891 0.364 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.473 5.434 -0.455 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.983 3.288 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.041 4.669 1.458 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.619 3.624 -1.174 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.885 2.226 -0.151 1.00 0.00 H new ATOM 400 N THR A 24 -3.792 5.307 2.333 1.00 0.00 N ATOM 401 CA THR A 24 -3.177 6.193 3.364 1.00 0.00 C ATOM 402 C THR A 24 -1.775 6.559 2.881 1.00 0.00 C ATOM 403 O THR A 24 -0.807 6.522 3.614 1.00 0.00 O ATOM 404 CB THR A 24 -3.136 5.371 4.659 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.533 6.145 5.687 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.328 4.087 4.450 1.00 0.00 C ATOM 0 H THR A 24 -3.506 4.329 2.377 1.00 0.00 H new ATOM 0 HA THR A 24 -3.730 7.117 3.534 1.00 0.00 H new ATOM 0 HB THR A 24 -4.154 5.105 4.942 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.704 6.546 5.351 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.308 3.515 5.377 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.791 3.489 3.665 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.309 4.342 4.159 1.00 0.00 H new ATOM 414 N PHE A 25 -1.682 6.886 1.622 1.00 0.00 N ATOM 415 CA PHE A 25 -0.380 7.238 1.002 1.00 0.00 C ATOM 416 C PHE A 25 -0.619 8.327 -0.062 1.00 0.00 C ATOM 417 O PHE A 25 0.105 8.456 -1.028 1.00 0.00 O ATOM 418 CB PHE A 25 0.071 5.900 0.402 1.00 0.00 C ATOM 419 CG PHE A 25 1.149 6.065 -0.643 1.00 0.00 C ATOM 420 CD1 PHE A 25 2.253 6.893 -0.411 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.029 5.381 -1.850 1.00 0.00 C ATOM 422 CE1 PHE A 25 3.241 7.031 -1.400 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.005 5.516 -2.839 1.00 0.00 C ATOM 424 CZ PHE A 25 3.115 6.343 -2.616 1.00 0.00 C ATOM 0 H PHE A 25 -2.477 6.924 0.983 1.00 0.00 H new ATOM 0 HA PHE A 25 0.371 7.648 1.677 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.439 5.254 1.199 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.788 5.398 -0.044 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.345 7.424 0.525 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.175 4.742 -2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.097 7.666 -1.224 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.905 4.985 -3.774 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.872 6.450 -3.379 1.00 0.00 H new