USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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+ 164:sc= 1.11 (180deg=0.936) 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 -6.157 12.840 -4.549 1.00 0.00 N ATOM 72 CA VAL A 4 -4.956 12.086 -4.092 1.00 0.00 C ATOM 73 C VAL A 4 -5.359 11.102 -2.996 1.00 0.00 C ATOM 74 O VAL A 4 -4.782 10.043 -2.852 1.00 0.00 O ATOM 75 CB VAL A 4 -3.915 13.064 -3.547 1.00 0.00 C ATOM 76 CG1 VAL A 4 -3.666 14.172 -4.573 1.00 0.00 C ATOM 77 CG2 VAL A 4 -4.430 13.683 -2.245 1.00 0.00 C ATOM 0 HA VAL A 4 -4.530 11.537 -4.932 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.984 12.532 -3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.924 14.869 -4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.300 13.733 -5.501 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.597 14.705 -4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.688 14.381 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.362 14.215 -2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.607 12.895 -1.513 1.00 0.00 H new ATOM 87 N PHE A 5 -6.345 11.448 -2.222 1.00 0.00 N ATOM 88 CA PHE A 5 -6.793 10.538 -1.130 1.00 0.00 C ATOM 89 C PHE A 5 -7.205 9.195 -1.724 1.00 0.00 C ATOM 90 O PHE A 5 -7.109 8.166 -1.085 1.00 0.00 O ATOM 91 CB PHE A 5 -7.982 11.161 -0.395 1.00 0.00 C ATOM 92 CG PHE A 5 -7.509 11.755 0.910 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.723 12.914 0.909 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.855 11.146 2.122 1.00 0.00 C ATOM 95 CE1 PHE A 5 -6.284 13.464 2.118 1.00 0.00 C ATOM 96 CE2 PHE A 5 -7.416 11.696 3.333 1.00 0.00 C ATOM 97 CZ PHE A 5 -6.630 12.855 3.331 1.00 0.00 C ATOM 0 H PHE A 5 -6.863 12.323 -2.297 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.974 10.388 -0.426 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.442 11.932 -1.013 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.745 10.405 -0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.456 13.384 -0.026 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.461 10.252 2.123 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.678 14.358 2.116 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.684 11.226 4.268 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.291 13.279 4.264 1.00 0.00 H new ATOM 107 N LYS A 6 -7.657 9.194 -2.942 1.00 0.00 N ATOM 108 CA LYS A 6 -8.069 7.911 -3.574 1.00 0.00 C ATOM 109 C LYS A 6 -6.892 6.947 -3.543 1.00 0.00 C ATOM 110 O LYS A 6 -7.048 5.763 -3.318 1.00 0.00 O ATOM 111 CB LYS A 6 -8.501 8.159 -5.021 1.00 0.00 C ATOM 112 CG LYS A 6 -9.719 7.292 -5.346 1.00 0.00 C ATOM 113 CD LYS A 6 -10.599 8.010 -6.370 1.00 0.00 C ATOM 114 CE LYS A 6 -11.234 6.982 -7.309 1.00 0.00 C ATOM 115 NZ LYS A 6 -10.838 7.281 -8.713 1.00 0.00 N ATOM 0 H LYS A 6 -7.760 10.022 -3.528 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.909 7.484 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.743 9.212 -5.164 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.682 7.924 -5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.397 6.328 -5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.288 7.092 -4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.375 8.581 -5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.003 8.721 -6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.913 5.977 -7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.319 7.007 -7.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.269 6.583 -9.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.165 8.234 -8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.803 7.235 -8.799 1.00 0.00 H new ATOM 129 N LYS A 7 -5.715 7.449 -3.749 1.00 0.00 N ATOM 130 CA LYS A 7 -4.520 6.568 -3.711 1.00 0.00 C ATOM 131 C LYS A 7 -4.304 6.119 -2.274 1.00 0.00 C ATOM 132 O LYS A 7 -3.843 5.027 -2.008 1.00 0.00 O ATOM 133 CB LYS A 7 -3.291 7.330 -4.214 1.00 0.00 C ATOM 134 CG LYS A 7 -2.949 6.869 -5.632 1.00 0.00 C ATOM 135 CD LYS A 7 -2.079 7.926 -6.316 1.00 0.00 C ATOM 136 CE LYS A 7 -0.667 7.884 -5.730 1.00 0.00 C ATOM 137 NZ LYS A 7 -0.102 9.262 -5.696 1.00 0.00 N ATOM 0 H LYS A 7 -5.526 8.432 -3.943 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.673 5.701 -4.354 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.487 8.402 -4.206 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.445 7.155 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.422 5.915 -5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.863 6.709 -6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.044 7.743 -7.390 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.513 8.916 -6.175 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.692 7.465 -4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.032 7.234 -6.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.858 9.234 -5.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.065 9.646 -6.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.704 9.870 -5.105 1.00 0.00 H new ATOM 151 N ILE A 8 -4.660 6.955 -1.347 1.00 0.00 N ATOM 152 CA ILE A 8 -4.511 6.591 0.083 1.00 0.00 C ATOM 153 C ILE A 8 -5.597 5.582 0.424 1.00 0.00 C ATOM 154 O ILE A 8 -5.417 4.692 1.233 1.00 0.00 O ATOM 155 CB ILE A 8 -4.671 7.840 0.952 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.412 8.700 0.840 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.882 7.427 2.410 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.457 9.814 1.888 1.00 0.00 C ATOM 0 H ILE A 8 -5.051 7.881 -1.519 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.525 6.164 0.267 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.534 8.412 0.612 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.525 8.084 0.987 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.340 9.129 -0.159 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.996 8.318 3.028 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.780 6.814 2.488 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.021 6.854 2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.559 10.426 1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.336 10.436 1.720 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.508 9.375 2.884 1.00 0.00 H new ATOM 170 N GLU A 9 -6.726 5.722 -0.201 1.00 0.00 N ATOM 171 CA GLU A 9 -7.853 4.782 0.057 1.00 0.00 C ATOM 172 C GLU A 9 -7.475 3.391 -0.441 1.00 0.00 C ATOM 173 O GLU A 9 -7.639 2.403 0.247 1.00 0.00 O ATOM 174 CB GLU A 9 -9.104 5.267 -0.678 1.00 0.00 C ATOM 175 CG GLU A 9 -10.333 5.055 0.210 1.00 0.00 C ATOM 176 CD GLU A 9 -11.166 6.338 0.244 1.00 0.00 C ATOM 177 OE1 GLU A 9 -10.761 7.266 0.926 1.00 0.00 O ATOM 178 OE2 GLU A 9 -12.194 6.371 -0.411 1.00 0.00 O ATOM 0 H GLU A 9 -6.922 6.452 -0.886 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.057 4.743 1.127 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.003 6.322 -0.932 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.221 4.723 -1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.933 4.229 -0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.023 4.783 1.219 1.00 0.00 H new ATOM 185 N LYS A 10 -6.969 3.314 -1.633 1.00 0.00 N ATOM 186 CA LYS A 10 -6.572 1.992 -2.195 1.00 0.00 C ATOM 187 C LYS A 10 -5.284 1.520 -1.521 1.00 0.00 C ATOM 188 O LYS A 10 -4.940 0.356 -1.562 1.00 0.00 O ATOM 189 CB LYS A 10 -6.341 2.126 -3.702 1.00 0.00 C ATOM 190 CG LYS A 10 -7.592 2.713 -4.360 1.00 0.00 C ATOM 191 CD LYS A 10 -8.270 1.641 -5.214 1.00 0.00 C ATOM 192 CE LYS A 10 -9.129 2.310 -6.289 1.00 0.00 C ATOM 193 NZ LYS A 10 -9.579 1.286 -7.273 1.00 0.00 N ATOM 0 H LYS A 10 -6.811 4.111 -2.249 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.365 1.266 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.481 2.768 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.113 1.151 -4.134 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.281 3.075 -3.597 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.323 3.569 -4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.519 1.003 -5.679 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.889 0.999 -4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.992 2.794 -5.831 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.557 3.089 -6.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.163 1.740 -8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.749 0.844 -7.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.139 0.558 -6.785 1.00 0.00 H new ATOM 207 N LYS A 11 -4.573 2.416 -0.897 1.00 0.00 N ATOM 208 CA LYS A 11 -3.308 2.022 -0.215 1.00 0.00 C ATOM 209 C LYS A 11 -3.641 1.285 1.078 1.00 0.00 C ATOM 210 O LYS A 11 -2.896 0.443 1.540 1.00 0.00 O ATOM 211 CB LYS A 11 -2.485 3.272 0.105 1.00 0.00 C ATOM 212 CG LYS A 11 -1.091 2.860 0.579 1.00 0.00 C ATOM 213 CD LYS A 11 -0.040 3.750 -0.088 1.00 0.00 C ATOM 214 CE LYS A 11 0.871 2.893 -0.967 1.00 0.00 C ATOM 215 NZ LYS A 11 1.806 3.775 -1.723 1.00 0.00 N ATOM 0 H LYS A 11 -4.813 3.405 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.730 1.369 -0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.407 3.905 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.983 3.860 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.023 2.949 1.663 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.906 1.814 0.333 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.527 4.517 -0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.549 4.266 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.434 2.192 -0.351 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.273 2.300 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.426 3.192 -2.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.260 4.427 -2.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.385 4.322 -1.054 1.00 0.00 H new ATOM 229 N TRP A 12 -4.762 1.592 1.663 1.00 0.00 N ATOM 230 CA TRP A 12 -5.157 0.912 2.926 1.00 0.00 C ATOM 231 C TRP A 12 -5.848 -0.407 2.594 1.00 0.00 C ATOM 232 O TRP A 12 -5.445 -1.464 3.037 1.00 0.00 O ATOM 233 CB TRP A 12 -6.118 1.809 3.710 1.00 0.00 C ATOM 234 CG TRP A 12 -6.259 1.289 5.106 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.247 0.803 5.859 1.00 0.00 C ATOM 236 CD2 TRP A 12 -7.460 1.196 5.925 1.00 0.00 C ATOM 237 NE1 TRP A 12 -5.750 0.417 7.089 1.00 0.00 N ATOM 238 CE2 TRP A 12 -7.110 0.640 7.177 1.00 0.00 C ATOM 239 CE3 TRP A 12 -8.807 1.537 5.704 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -8.061 0.429 8.176 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -9.768 1.326 6.707 1.00 0.00 C ATOM 242 CH2 TRP A 12 -9.395 0.773 7.940 1.00 0.00 C ATOM 0 H TRP A 12 -5.425 2.287 1.320 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.270 0.718 3.529 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.744 2.833 3.728 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.091 1.834 3.220 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.215 0.728 5.551 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.186 0.017 7.839 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.104 1.964 4.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.769 0.003 9.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.799 1.591 6.527 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.138 0.613 8.707 1.00 0.00 H new ATOM 253 N LYS A 13 -6.883 -0.347 1.813 1.00 0.00 N ATOM 254 CA LYS A 13 -7.615 -1.590 1.440 1.00 0.00 C ATOM 255 C LYS A 13 -6.655 -2.557 0.749 1.00 0.00 C ATOM 256 O LYS A 13 -6.854 -3.756 0.752 1.00 0.00 O ATOM 257 CB LYS A 13 -8.762 -1.242 0.488 1.00 0.00 C ATOM 258 CG LYS A 13 -9.472 -2.524 0.051 1.00 0.00 C ATOM 259 CD LYS A 13 -10.256 -3.102 1.231 1.00 0.00 C ATOM 260 CE LYS A 13 -10.097 -4.624 1.254 1.00 0.00 C ATOM 261 NZ LYS A 13 -8.799 -4.977 1.897 1.00 0.00 N ATOM 0 H LYS A 13 -7.259 0.513 1.413 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.019 -2.057 2.338 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.468 -0.574 0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.377 -0.712 -0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.146 -2.314 -0.779 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.744 -3.252 -0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.894 -2.674 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.310 -2.837 1.146 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.922 -5.079 1.802 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.132 -5.020 0.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.804 -5.983 2.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.021 -4.797 1.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.665 -4.397 2.750 1.00 0.00 H new ATOM 275 N VAL A 14 -5.611 -2.045 0.164 1.00 0.00 N ATOM 276 CA VAL A 14 -4.631 -2.932 -0.522 1.00 0.00 C ATOM 277 C VAL A 14 -3.606 -3.428 0.495 1.00 0.00 C ATOM 278 O VAL A 14 -3.111 -4.535 0.409 1.00 0.00 O ATOM 279 CB VAL A 14 -3.922 -2.157 -1.635 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.933 -1.163 -1.020 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.164 -3.137 -2.533 1.00 0.00 C ATOM 0 H VAL A 14 -5.393 -1.049 0.131 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.153 -3.783 -0.959 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.661 -1.615 -2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.429 -0.612 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.471 -0.465 -0.379 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.194 -1.704 -0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.658 -2.587 -3.327 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.427 -3.678 -1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.866 -3.845 -2.973 1.00 0.00 H new ATOM 291 N PHE A 15 -3.288 -2.614 1.459 1.00 0.00 N ATOM 292 CA PHE A 15 -2.296 -3.027 2.491 1.00 0.00 C ATOM 293 C PHE A 15 -2.880 -4.161 3.327 1.00 0.00 C ATOM 294 O PHE A 15 -2.188 -5.073 3.733 1.00 0.00 O ATOM 295 CB PHE A 15 -1.971 -1.837 3.395 1.00 0.00 C ATOM 296 CG PHE A 15 -0.552 -1.387 3.146 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.132 -1.083 1.846 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.345 -1.273 4.215 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.184 -0.665 1.614 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.661 -0.856 3.984 1.00 0.00 C ATOM 301 CZ PHE A 15 2.081 -0.552 2.684 1.00 0.00 C ATOM 0 H PHE A 15 -3.673 -1.677 1.579 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.383 -3.367 2.003 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.663 -1.018 3.199 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.097 -2.117 4.441 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.824 -1.171 1.021 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.021 -1.507 5.218 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.507 -0.430 0.611 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.352 -0.769 4.809 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.096 -0.230 2.506 1.00 0.00 H new ATOM 311 N LYS A 16 -4.151 -4.110 3.585 1.00 0.00 N ATOM 312 CA LYS A 16 -4.795 -5.181 4.393 1.00 0.00 C ATOM 313 C LYS A 16 -4.706 -6.507 3.638 1.00 0.00 C ATOM 314 O LYS A 16 -4.762 -7.572 4.221 1.00 0.00 O ATOM 315 CB LYS A 16 -6.262 -4.828 4.638 1.00 0.00 C ATOM 316 CG LYS A 16 -6.516 -4.716 6.143 1.00 0.00 C ATOM 317 CD LYS A 16 -7.517 -5.789 6.573 1.00 0.00 C ATOM 318 CE LYS A 16 -8.921 -5.392 6.112 1.00 0.00 C ATOM 319 NZ LYS A 16 -9.925 -6.283 6.757 1.00 0.00 N ATOM 0 H LYS A 16 -4.778 -3.369 3.270 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.283 -5.272 5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.508 -3.887 4.146 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.908 -5.592 4.205 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.581 -4.836 6.690 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.902 -3.726 6.385 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.241 -6.752 6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.498 -5.906 7.657 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.121 -4.353 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.995 -5.469 5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.880 -6.014 6.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.738 -7.270 6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.860 -6.188 7.791 1.00 0.00 H new ATOM 333 N LYS A 17 -4.569 -6.448 2.345 1.00 0.00 N ATOM 334 CA LYS A 17 -4.478 -7.701 1.545 1.00 0.00 C ATOM 335 C LYS A 17 -3.154 -8.402 1.843 1.00 0.00 C ATOM 336 O LYS A 17 -3.086 -9.611 1.938 1.00 0.00 O ATOM 337 CB LYS A 17 -4.554 -7.363 0.054 1.00 0.00 C ATOM 338 CG LYS A 17 -4.450 -8.650 -0.767 1.00 0.00 C ATOM 339 CD LYS A 17 -5.471 -8.612 -1.906 1.00 0.00 C ATOM 340 CE LYS A 17 -4.857 -9.230 -3.164 1.00 0.00 C ATOM 341 NZ LYS A 17 -5.938 -9.550 -4.138 1.00 0.00 N ATOM 0 H LYS A 17 -4.516 -5.584 1.805 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.305 -8.360 1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.492 -6.853 -0.167 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.748 -6.680 -0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.443 -8.756 -1.170 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.631 -9.516 -0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.370 -9.159 -1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.773 -7.583 -2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.143 -8.538 -3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.306 -10.134 -2.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.521 -9.970 -4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.603 -10.225 -3.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.445 -8.678 -4.392 1.00 0.00 H new ATOM 355 N ILE A 18 -2.106 -7.650 1.992 1.00 0.00 N ATOM 356 CA ILE A 18 -0.781 -8.266 2.286 1.00 0.00 C ATOM 357 C ILE A 18 -0.742 -8.712 3.741 1.00 0.00 C ATOM 358 O ILE A 18 -0.053 -9.646 4.096 1.00 0.00 O ATOM 359 CB ILE A 18 0.331 -7.247 2.027 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.690 -7.898 2.290 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.155 -6.044 2.956 1.00 0.00 C ATOM 362 CD1 ILE A 18 2.791 -7.061 1.638 1.00 0.00 C ATOM 0 H ILE A 18 -2.106 -6.632 1.923 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.631 -9.130 1.638 1.00 0.00 H new ATOM 0 HB ILE A 18 0.280 -6.913 0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.866 -7.977 3.363 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.703 -8.912 1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.949 -5.321 2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.812 -5.578 2.769 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.203 -6.375 3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.760 -7.525 1.825 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.617 -7.005 0.563 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.782 -6.056 2.060 1.00 0.00 H new ATOM 374 N GLU A 19 -1.482 -8.061 4.585 1.00 0.00 N ATOM 375 CA GLU A 19 -1.489 -8.466 6.015 1.00 0.00 C ATOM 376 C GLU A 19 -1.732 -9.969 6.091 1.00 0.00 C ATOM 377 O GLU A 19 -1.076 -10.684 6.822 1.00 0.00 O ATOM 378 CB GLU A 19 -2.603 -7.723 6.755 1.00 0.00 C ATOM 379 CG GLU A 19 -2.498 -8.009 8.254 1.00 0.00 C ATOM 380 CD GLU A 19 -3.823 -7.658 8.935 1.00 0.00 C ATOM 381 OE1 GLU A 19 -4.586 -6.906 8.350 1.00 0.00 O ATOM 382 OE2 GLU A 19 -4.052 -8.147 10.029 1.00 0.00 O ATOM 0 H GLU A 19 -2.081 -7.269 4.351 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.534 -8.220 6.479 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.524 -6.651 6.572 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.577 -8.039 6.381 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.259 -9.060 8.419 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.687 -7.426 8.690 1.00 0.00 H new ATOM 389 N LYS A 20 -2.664 -10.450 5.325 1.00 0.00 N ATOM 390 CA LYS A 20 -2.961 -11.909 5.328 1.00 0.00 C ATOM 391 C LYS A 20 -1.839 -12.650 4.605 1.00 0.00 C ATOM 392 O LYS A 20 -1.637 -13.832 4.792 1.00 0.00 O ATOM 393 CB LYS A 20 -4.288 -12.164 4.612 1.00 0.00 C ATOM 394 CG LYS A 20 -5.446 -11.959 5.591 1.00 0.00 C ATOM 395 CD LYS A 20 -6.473 -11.007 4.977 1.00 0.00 C ATOM 396 CE LYS A 20 -7.869 -11.621 5.086 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.894 -10.587 4.767 1.00 0.00 N ATOM 0 H LYS A 20 -3.238 -9.894 4.692 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.034 -12.266 6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.391 -11.487 3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.309 -13.179 4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.914 -12.916 5.822 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.073 -11.551 6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.446 -10.046 5.491 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.229 -10.817 3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.962 -12.464 4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.030 -12.009 6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.843 -11.005 4.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.810 -9.797 5.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.745 -10.237 3.799 1.00 0.00 H new ATOM 411 N ALA A 21 -1.103 -11.955 3.785 1.00 0.00 N ATOM 412 CA ALA A 21 0.014 -12.610 3.050 1.00 0.00 C ATOM 413 C ALA A 21 1.325 -12.354 3.796 1.00 0.00 C ATOM 414 O ALA A 21 2.356 -12.904 3.464 1.00 0.00 O ATOM 415 CB ALA A 21 0.107 -12.030 1.639 1.00 0.00 C ATOM 0 H ALA A 21 -1.226 -10.961 3.592 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.168 -13.683 2.987 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.925 -12.510 1.102 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.829 -12.208 1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.292 -10.957 1.698 1.00 0.00 H new