USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 189 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 6 LYS NZ :NH3+ 161:sc= -0.0255 (180deg=-0.451) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -143:sc= -0.256 (180deg=-1.02) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -5.345 12.696 -4.690 1.00 0.00 N ATOM 72 CA VAL A 4 -4.266 11.773 -4.240 1.00 0.00 C ATOM 73 C VAL A 4 -4.763 10.949 -3.054 1.00 0.00 C ATOM 74 O VAL A 4 -4.372 9.814 -2.862 1.00 0.00 O ATOM 75 CB VAL A 4 -3.042 12.587 -3.820 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.048 11.676 -3.098 1.00 0.00 C ATOM 77 CG2 VAL A 4 -2.377 13.184 -5.062 1.00 0.00 C ATOM 0 HA VAL A 4 -3.994 11.105 -5.057 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.351 13.390 -3.151 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.175 12.255 -2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.521 11.249 -2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.738 10.873 -3.767 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.504 13.765 -4.764 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.067 12.381 -5.731 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.085 13.833 -5.578 1.00 0.00 H new ATOM 87 N PHE A 5 -5.622 11.513 -2.257 1.00 0.00 N ATOM 88 CA PHE A 5 -6.150 10.771 -1.077 1.00 0.00 C ATOM 89 C PHE A 5 -6.885 9.521 -1.546 1.00 0.00 C ATOM 90 O PHE A 5 -6.925 8.518 -0.861 1.00 0.00 O ATOM 91 CB PHE A 5 -7.110 11.668 -0.295 1.00 0.00 C ATOM 92 CG PHE A 5 -6.887 11.477 1.186 1.00 0.00 C ATOM 93 CD1 PHE A 5 -7.363 10.324 1.823 1.00 0.00 C ATOM 94 CD2 PHE A 5 -6.205 12.452 1.923 1.00 0.00 C ATOM 95 CE1 PHE A 5 -7.158 10.148 3.197 1.00 0.00 C ATOM 96 CE2 PHE A 5 -6.000 12.276 3.297 1.00 0.00 C ATOM 97 CZ PHE A 5 -6.476 11.123 3.933 1.00 0.00 C ATOM 0 H PHE A 5 -5.984 12.460 -2.370 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.321 10.481 -0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.951 12.712 -0.566 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.141 11.426 -0.552 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.888 9.571 1.254 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.837 13.340 1.432 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.526 9.260 3.689 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.475 13.029 3.866 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.317 10.986 4.992 1.00 0.00 H new ATOM 107 N LYS A 6 -7.460 9.566 -2.709 1.00 0.00 N ATOM 108 CA LYS A 6 -8.182 8.371 -3.218 1.00 0.00 C ATOM 109 C LYS A 6 -7.189 7.227 -3.352 1.00 0.00 C ATOM 110 O LYS A 6 -7.498 6.082 -3.092 1.00 0.00 O ATOM 111 CB LYS A 6 -8.810 8.680 -4.578 1.00 0.00 C ATOM 112 CG LYS A 6 -10.327 8.497 -4.494 1.00 0.00 C ATOM 113 CD LYS A 6 -10.697 7.083 -4.945 1.00 0.00 C ATOM 114 CE LYS A 6 -12.208 6.887 -4.822 1.00 0.00 C ATOM 115 NZ LYS A 6 -12.908 7.818 -5.751 1.00 0.00 N ATOM 0 H LYS A 6 -7.463 10.376 -3.329 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.977 8.094 -2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.572 9.701 -4.876 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.395 8.020 -5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.668 8.665 -3.472 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.828 9.233 -5.123 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.382 6.925 -5.976 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.173 6.347 -4.335 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.472 5.856 -5.057 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.527 7.072 -3.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.879 7.482 -5.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.936 8.770 -5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.398 7.853 -6.657 1.00 0.00 H new ATOM 129 N LYS A 7 -5.988 7.538 -3.735 1.00 0.00 N ATOM 130 CA LYS A 7 -4.957 6.479 -3.864 1.00 0.00 C ATOM 131 C LYS A 7 -4.596 5.994 -2.470 1.00 0.00 C ATOM 132 O LYS A 7 -4.277 4.842 -2.256 1.00 0.00 O ATOM 133 CB LYS A 7 -3.717 7.039 -4.563 1.00 0.00 C ATOM 134 CG LYS A 7 -3.852 6.847 -6.075 1.00 0.00 C ATOM 135 CD LYS A 7 -2.892 7.792 -6.799 1.00 0.00 C ATOM 136 CE LYS A 7 -3.077 7.649 -8.311 1.00 0.00 C ATOM 137 NZ LYS A 7 -1.814 7.146 -8.921 1.00 0.00 N ATOM 0 H LYS A 7 -5.675 8.481 -3.965 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.341 5.651 -4.460 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.602 8.097 -4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.822 6.533 -4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.631 5.813 -6.342 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.878 7.045 -6.387 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.080 8.822 -6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.863 7.562 -6.525 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.895 6.961 -8.524 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.346 8.611 -8.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.940 7.049 -9.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.044 7.818 -8.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.576 6.220 -8.512 1.00 0.00 H new ATOM 151 N ILE A 8 -4.667 6.872 -1.518 1.00 0.00 N ATOM 152 CA ILE A 8 -4.355 6.485 -0.119 1.00 0.00 C ATOM 153 C ILE A 8 -5.517 5.656 0.407 1.00 0.00 C ATOM 154 O ILE A 8 -5.353 4.748 1.197 1.00 0.00 O ATOM 155 CB ILE A 8 -4.188 7.744 0.733 1.00 0.00 C ATOM 156 CG1 ILE A 8 -2.843 8.397 0.410 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.235 7.369 2.215 1.00 0.00 C ATOM 158 CD1 ILE A 8 -2.718 9.716 1.177 1.00 0.00 C ATOM 0 H ILE A 8 -4.930 7.849 -1.648 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.431 5.909 -0.077 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.995 8.444 0.514 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.027 7.727 0.682 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.763 8.578 -0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.116 8.267 2.821 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.194 6.902 2.442 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.429 6.670 2.439 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.760 10.181 0.947 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.526 10.386 0.883 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.779 9.521 2.248 1.00 0.00 H new ATOM 170 N GLU A 9 -6.694 5.972 -0.041 1.00 0.00 N ATOM 171 CA GLU A 9 -7.896 5.217 0.410 1.00 0.00 C ATOM 172 C GLU A 9 -7.809 3.785 -0.107 1.00 0.00 C ATOM 173 O GLU A 9 -7.978 2.832 0.626 1.00 0.00 O ATOM 174 CB GLU A 9 -9.160 5.884 -0.139 1.00 0.00 C ATOM 175 CG GLU A 9 -10.386 5.062 0.266 1.00 0.00 C ATOM 176 CD GLU A 9 -11.342 4.952 -0.923 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.967 5.948 -1.249 1.00 0.00 O ATOM 178 OE2 GLU A 9 -11.435 3.874 -1.486 1.00 0.00 O ATOM 0 H GLU A 9 -6.880 6.725 -0.704 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.938 5.213 1.499 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.246 6.900 0.247 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.102 5.960 -1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.079 4.068 0.593 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.891 5.533 1.110 1.00 0.00 H new ATOM 185 N LYS A 10 -7.542 3.633 -1.369 1.00 0.00 N ATOM 186 CA LYS A 10 -7.435 2.268 -1.955 1.00 0.00 C ATOM 187 C LYS A 10 -6.139 1.613 -1.477 1.00 0.00 C ATOM 188 O LYS A 10 -5.989 0.408 -1.514 1.00 0.00 O ATOM 189 CB LYS A 10 -7.428 2.364 -3.481 1.00 0.00 C ATOM 190 CG LYS A 10 -6.106 2.975 -3.948 1.00 0.00 C ATOM 191 CD LYS A 10 -5.126 1.858 -4.311 1.00 0.00 C ATOM 192 CE LYS A 10 -4.534 2.127 -5.694 1.00 0.00 C ATOM 193 NZ LYS A 10 -3.056 2.273 -5.582 1.00 0.00 N ATOM 0 H LYS A 10 -7.392 4.398 -2.026 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.287 1.667 -1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.558 1.374 -3.919 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.264 2.975 -3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.276 3.619 -4.811 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.685 3.601 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.330 1.802 -3.568 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.637 0.895 -4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.779 1.309 -6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.969 3.033 -6.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.653 2.456 -6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.833 3.067 -4.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.649 1.397 -5.195 1.00 0.00 H new ATOM 207 N LYS A 11 -5.202 2.399 -1.024 1.00 0.00 N ATOM 208 CA LYS A 11 -3.915 1.824 -0.539 1.00 0.00 C ATOM 209 C LYS A 11 -4.176 1.008 0.722 1.00 0.00 C ATOM 210 O LYS A 11 -3.512 0.027 0.991 1.00 0.00 O ATOM 211 CB LYS A 11 -2.935 2.955 -0.222 1.00 0.00 C ATOM 212 CG LYS A 11 -1.540 2.586 -0.732 1.00 0.00 C ATOM 213 CD LYS A 11 -0.567 3.724 -0.419 1.00 0.00 C ATOM 214 CE LYS A 11 0.871 3.212 -0.522 1.00 0.00 C ATOM 215 NZ LYS A 11 1.790 4.175 0.149 1.00 0.00 N ATOM 0 H LYS A 11 -5.271 3.415 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.487 1.183 -1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.270 3.881 -0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.905 3.132 0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.201 1.663 -0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.570 2.404 -1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.721 4.549 -1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.755 4.112 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.953 2.230 -0.056 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.152 3.093 -1.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.768 3.828 0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.719 5.103 -0.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.526 4.267 1.151 1.00 0.00 H new ATOM 229 N TRP A 12 -5.143 1.404 1.494 1.00 0.00 N ATOM 230 CA TRP A 12 -5.457 0.650 2.737 1.00 0.00 C ATOM 231 C TRP A 12 -6.057 -0.700 2.362 1.00 0.00 C ATOM 232 O TRP A 12 -5.622 -1.738 2.822 1.00 0.00 O ATOM 233 CB TRP A 12 -6.456 1.442 3.583 1.00 0.00 C ATOM 234 CG TRP A 12 -5.731 2.128 4.694 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.015 3.269 4.567 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.636 1.739 6.095 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.487 3.606 5.800 1.00 0.00 N ATOM 238 CE2 TRP A 12 -4.842 2.694 6.774 1.00 0.00 C ATOM 239 CE3 TRP A 12 -6.156 0.663 6.836 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -4.573 2.585 8.139 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -5.888 0.550 8.209 1.00 0.00 C ATOM 242 CH2 TRP A 12 -5.098 1.509 8.860 1.00 0.00 C ATOM 0 H TRP A 12 -5.732 2.218 1.319 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.545 0.498 3.314 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.973 2.175 2.964 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.216 0.774 3.988 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.878 3.826 3.652 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.907 4.428 5.969 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.766 -0.081 6.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.964 3.326 8.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.293 -0.281 8.768 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.896 1.416 9.917 1.00 0.00 H new ATOM 253 N LYS A 13 -7.043 -0.693 1.514 1.00 0.00 N ATOM 254 CA LYS A 13 -7.672 -1.973 1.092 1.00 0.00 C ATOM 255 C LYS A 13 -6.596 -2.865 0.483 1.00 0.00 C ATOM 256 O LYS A 13 -6.712 -4.074 0.455 1.00 0.00 O ATOM 257 CB LYS A 13 -8.758 -1.693 0.049 1.00 0.00 C ATOM 258 CG LYS A 13 -9.590 -2.956 -0.174 1.00 0.00 C ATOM 259 CD LYS A 13 -9.047 -3.722 -1.382 1.00 0.00 C ATOM 260 CE LYS A 13 -9.041 -2.805 -2.607 1.00 0.00 C ATOM 261 NZ LYS A 13 -7.650 -2.683 -3.129 1.00 0.00 N ATOM 0 H LYS A 13 -7.442 0.146 1.093 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.125 -2.467 1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.398 -0.878 0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.303 -1.375 -0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.557 -3.587 0.714 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.635 -2.691 -0.338 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.038 -4.078 -1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.662 -4.601 -1.575 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.697 -3.207 -3.379 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.428 -1.822 -2.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.491 -1.713 -3.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.974 -2.899 -2.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.514 -3.351 -3.914 1.00 0.00 H new ATOM 275 N VAL A 14 -5.539 -2.271 0.013 1.00 0.00 N ATOM 276 CA VAL A 14 -4.433 -3.065 -0.580 1.00 0.00 C ATOM 277 C VAL A 14 -3.510 -3.520 0.543 1.00 0.00 C ATOM 278 O VAL A 14 -3.013 -4.628 0.554 1.00 0.00 O ATOM 279 CB VAL A 14 -3.651 -2.191 -1.560 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.331 -2.875 -1.918 1.00 0.00 C ATOM 281 CG2 VAL A 14 -4.483 -1.982 -2.826 1.00 0.00 C ATOM 0 H VAL A 14 -5.393 -1.262 0.014 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.832 -3.930 -1.110 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.440 -1.226 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.775 -2.250 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.740 -3.022 -1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.535 -3.841 -2.379 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.928 -1.359 -3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.694 -2.947 -3.286 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.421 -1.491 -2.568 1.00 0.00 H new ATOM 291 N PHE A 15 -3.288 -2.661 1.490 1.00 0.00 N ATOM 292 CA PHE A 15 -2.404 -3.014 2.636 1.00 0.00 C ATOM 293 C PHE A 15 -3.027 -4.168 3.417 1.00 0.00 C ATOM 294 O PHE A 15 -2.345 -5.037 3.919 1.00 0.00 O ATOM 295 CB PHE A 15 -2.245 -1.800 3.554 1.00 0.00 C ATOM 296 CG PHE A 15 -1.185 -2.088 4.591 1.00 0.00 C ATOM 297 CD1 PHE A 15 -1.504 -2.847 5.724 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.114 -1.597 4.419 1.00 0.00 C ATOM 299 CE1 PHE A 15 -0.522 -3.114 6.686 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.095 -1.865 5.381 1.00 0.00 C ATOM 301 CZ PHE A 15 0.777 -2.623 6.514 1.00 0.00 C ATOM 0 H PHE A 15 -3.682 -1.721 1.523 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.425 -3.313 2.263 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.968 -0.923 2.970 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.193 -1.572 4.041 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.507 -3.226 5.856 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.359 -1.012 3.545 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.767 -3.699 7.560 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.098 -1.487 5.249 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.535 -2.829 7.256 1.00 0.00 H new ATOM 311 N LYS A 16 -4.322 -4.179 3.522 1.00 0.00 N ATOM 312 CA LYS A 16 -5.003 -5.273 4.270 1.00 0.00 C ATOM 313 C LYS A 16 -4.747 -6.606 3.567 1.00 0.00 C ATOM 314 O LYS A 16 -4.794 -7.659 4.171 1.00 0.00 O ATOM 315 CB LYS A 16 -6.509 -5.003 4.314 1.00 0.00 C ATOM 316 CG LYS A 16 -6.822 -4.035 5.457 1.00 0.00 C ATOM 317 CD LYS A 16 -8.284 -4.201 5.879 1.00 0.00 C ATOM 318 CE LYS A 16 -9.178 -4.189 4.638 1.00 0.00 C ATOM 319 NZ LYS A 16 -10.607 -4.120 5.055 1.00 0.00 N ATOM 0 H LYS A 16 -4.943 -3.476 3.122 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.612 -5.315 5.286 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.841 -4.581 3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.053 -5.937 4.456 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.163 -4.230 6.304 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.638 -3.009 5.139 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.412 -5.136 6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.572 -3.396 6.555 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.931 -3.335 4.007 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.005 -5.086 4.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.215 -4.112 4.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.838 -4.948 5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.767 -3.252 5.605 1.00 0.00 H new ATOM 333 N LYS A 17 -4.480 -6.567 2.293 1.00 0.00 N ATOM 334 CA LYS A 17 -4.222 -7.830 1.546 1.00 0.00 C ATOM 335 C LYS A 17 -2.879 -8.414 1.972 1.00 0.00 C ATOM 336 O LYS A 17 -2.748 -9.599 2.204 1.00 0.00 O ATOM 337 CB LYS A 17 -4.202 -7.544 0.043 1.00 0.00 C ATOM 338 CG LYS A 17 -3.853 -8.827 -0.714 1.00 0.00 C ATOM 339 CD LYS A 17 -3.980 -8.583 -2.219 1.00 0.00 C ATOM 340 CE LYS A 17 -4.465 -9.863 -2.904 1.00 0.00 C ATOM 341 NZ LYS A 17 -3.312 -10.787 -3.099 1.00 0.00 N ATOM 0 H LYS A 17 -4.429 -5.715 1.735 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.013 -8.546 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.174 -7.171 -0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.472 -6.767 -0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.838 -9.141 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.518 -9.634 -0.408 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.680 -7.769 -2.409 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.018 -8.279 -2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.233 -10.344 -2.298 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.921 -9.624 -3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.640 -11.657 -3.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.594 -10.326 -3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.897 -11.024 -2.175 1.00 0.00 H new ATOM 355 N ILE A 18 -1.881 -7.589 2.074 1.00 0.00 N ATOM 356 CA ILE A 18 -0.539 -8.089 2.483 1.00 0.00 C ATOM 357 C ILE A 18 -0.598 -8.574 3.925 1.00 0.00 C ATOM 358 O ILE A 18 0.157 -9.432 4.329 1.00 0.00 O ATOM 359 CB ILE A 18 0.495 -6.969 2.352 1.00 0.00 C ATOM 360 CG1 ILE A 18 -0.023 -5.709 3.050 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.735 -6.667 0.872 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.107 -4.683 3.152 1.00 0.00 C ATOM 0 H ILE A 18 -1.934 -6.587 1.892 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.248 -8.916 1.835 1.00 0.00 H new ATOM 0 HB ILE A 18 1.430 -7.284 2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.861 -5.290 2.493 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.394 -5.957 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.472 -5.869 0.778 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.105 -7.563 0.373 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.200 -6.354 0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.739 -3.785 3.649 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.931 -5.105 3.728 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.457 -4.427 2.152 1.00 0.00 H new ATOM 374 N GLU A 19 -1.494 -8.046 4.703 1.00 0.00 N ATOM 375 CA GLU A 19 -1.594 -8.502 6.114 1.00 0.00 C ATOM 376 C GLU A 19 -1.751 -10.019 6.122 1.00 0.00 C ATOM 377 O GLU A 19 -1.138 -10.719 6.903 1.00 0.00 O ATOM 378 CB GLU A 19 -2.807 -7.853 6.785 1.00 0.00 C ATOM 379 CG GLU A 19 -2.511 -7.632 8.269 1.00 0.00 C ATOM 380 CD GLU A 19 -3.513 -6.632 8.849 1.00 0.00 C ATOM 381 OE1 GLU A 19 -4.544 -6.430 8.227 1.00 0.00 O ATOM 382 OE2 GLU A 19 -3.234 -6.087 9.903 1.00 0.00 O ATOM 0 H GLU A 19 -2.158 -7.323 4.427 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.696 -8.216 6.662 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.037 -6.903 6.304 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.684 -8.490 6.669 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.573 -8.578 8.807 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.495 -7.259 8.396 1.00 0.00 H new ATOM 389 N LYS A 20 -2.558 -10.527 5.238 1.00 0.00 N ATOM 390 CA LYS A 20 -2.761 -12.001 5.166 1.00 0.00 C ATOM 391 C LYS A 20 -1.505 -12.648 4.588 1.00 0.00 C ATOM 392 O LYS A 20 -1.231 -13.811 4.805 1.00 0.00 O ATOM 393 CB LYS A 20 -3.956 -12.312 4.262 1.00 0.00 C ATOM 394 CG LYS A 20 -5.223 -12.426 5.109 1.00 0.00 C ATOM 395 CD LYS A 20 -5.597 -11.048 5.657 1.00 0.00 C ATOM 396 CE LYS A 20 -5.266 -10.985 7.149 1.00 0.00 C ATOM 397 NZ LYS A 20 -6.517 -11.152 7.940 1.00 0.00 N ATOM 0 H LYS A 20 -3.090 -9.984 4.558 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.954 -12.394 6.164 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.075 -11.526 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.783 -13.242 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.040 -12.824 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.062 -13.124 5.930 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.053 -10.271 5.120 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.659 -10.859 5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.552 -11.767 7.408 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.796 -10.031 7.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.294 -11.109 8.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.184 -10.391 7.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.948 -12.072 7.718 1.00 0.00 H new ATOM 411 N ALA A 21 -0.737 -11.893 3.856 1.00 0.00 N ATOM 412 CA ALA A 21 0.510 -12.449 3.261 1.00 0.00 C ATOM 413 C ALA A 21 1.698 -12.087 4.154 1.00 0.00 C ATOM 414 O ALA A 21 2.805 -12.543 3.947 1.00 0.00 O ATOM 415 CB ALA A 21 0.718 -11.857 1.867 1.00 0.00 C ATOM 0 H ALA A 21 -0.919 -10.912 3.643 1.00 0.00 H new ATOM 0 HA ALA A 21 0.428 -13.533 3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.631 -12.264 1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.131 -12.112 1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.803 -10.773 1.941 1.00 0.00 H new