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+ 152:sc= -0.0493 (180deg=-0.39) 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+ 134:sc= -2.8! (180deg=-4.44!) 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 -6.433 12.761 -4.584 1.00 0.00 N ATOM 72 CA VAL A 4 -5.198 12.066 -4.122 1.00 0.00 C ATOM 73 C VAL A 4 -5.550 11.097 -2.996 1.00 0.00 C ATOM 74 O VAL A 4 -4.932 10.063 -2.835 1.00 0.00 O ATOM 75 CB VAL A 4 -4.191 13.099 -3.613 1.00 0.00 C ATOM 76 CG1 VAL A 4 -4.753 13.792 -2.370 1.00 0.00 C ATOM 77 CG2 VAL A 4 -2.879 12.397 -3.255 1.00 0.00 C ATOM 0 HA VAL A 4 -4.760 11.512 -4.953 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.008 13.841 -4.390 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.035 14.528 -2.008 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.688 14.291 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.937 13.051 -1.592 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.160 13.132 -2.892 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.063 11.655 -2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.477 11.903 -4.140 1.00 0.00 H new ATOM 87 N PHE A 5 -6.537 11.425 -2.217 1.00 0.00 N ATOM 88 CA PHE A 5 -6.939 10.528 -1.097 1.00 0.00 C ATOM 89 C PHE A 5 -7.326 9.162 -1.653 1.00 0.00 C ATOM 90 O PHE A 5 -7.189 8.151 -0.993 1.00 0.00 O ATOM 91 CB PHE A 5 -8.130 11.137 -0.355 1.00 0.00 C ATOM 92 CG PHE A 5 -8.381 10.362 0.917 1.00 0.00 C ATOM 93 CD1 PHE A 5 -9.219 9.240 0.899 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.777 10.766 2.114 1.00 0.00 C ATOM 95 CE1 PHE A 5 -9.452 8.522 2.078 1.00 0.00 C ATOM 96 CE2 PHE A 5 -8.010 10.048 3.292 1.00 0.00 C ATOM 97 CZ PHE A 5 -8.847 8.926 3.275 1.00 0.00 C ATOM 0 H PHE A 5 -7.087 12.279 -2.306 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.104 10.414 -0.406 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.931 12.183 -0.123 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.017 11.114 -0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.685 8.929 -0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.131 11.632 2.128 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.098 7.657 2.065 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.544 10.360 4.215 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.026 8.372 4.185 1.00 0.00 H new ATOM 107 N LYS A 6 -7.803 9.122 -2.861 1.00 0.00 N ATOM 108 CA LYS A 6 -8.193 7.815 -3.455 1.00 0.00 C ATOM 109 C LYS A 6 -6.985 6.889 -3.450 1.00 0.00 C ATOM 110 O LYS A 6 -7.096 5.704 -3.210 1.00 0.00 O ATOM 111 CB LYS A 6 -8.682 8.022 -4.890 1.00 0.00 C ATOM 112 CG LYS A 6 -10.120 7.514 -5.017 1.00 0.00 C ATOM 113 CD LYS A 6 -10.715 7.992 -6.343 1.00 0.00 C ATOM 114 CE LYS A 6 -10.520 6.913 -7.409 1.00 0.00 C ATOM 115 NZ LYS A 6 -11.427 5.765 -7.126 1.00 0.00 N ATOM 0 H LYS A 6 -7.940 9.934 -3.463 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.998 7.371 -2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.634 9.079 -5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.034 7.490 -5.587 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.138 6.425 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.721 7.879 -4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.776 8.209 -6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.234 8.919 -6.656 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.730 7.321 -8.398 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.483 6.578 -7.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.662 5.281 -8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.953 5.098 -6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.300 6.114 -6.680 1.00 0.00 H new ATOM 129 N LYS A 7 -5.830 7.425 -3.695 1.00 0.00 N ATOM 130 CA LYS A 7 -4.609 6.582 -3.684 1.00 0.00 C ATOM 131 C LYS A 7 -4.339 6.154 -2.249 1.00 0.00 C ATOM 132 O LYS A 7 -3.843 5.077 -1.986 1.00 0.00 O ATOM 133 CB LYS A 7 -3.418 7.374 -4.228 1.00 0.00 C ATOM 134 CG LYS A 7 -3.509 7.453 -5.752 1.00 0.00 C ATOM 135 CD LYS A 7 -2.111 7.317 -6.356 1.00 0.00 C ATOM 136 CE LYS A 7 -1.812 8.534 -7.234 1.00 0.00 C ATOM 137 NZ LYS A 7 -0.348 8.611 -7.497 1.00 0.00 N ATOM 0 H LYS A 7 -5.677 8.412 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.754 5.706 -4.316 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.410 8.377 -3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.484 6.895 -3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.158 6.663 -6.129 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.955 8.401 -6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.367 7.236 -5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.047 6.404 -6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.358 8.460 -8.175 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.152 9.444 -6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.146 9.438 -8.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.162 8.701 -6.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.037 7.747 -7.986 1.00 0.00 H new ATOM 151 N ILE A 8 -4.690 6.990 -1.322 1.00 0.00 N ATOM 152 CA ILE A 8 -4.491 6.645 0.107 1.00 0.00 C ATOM 153 C ILE A 8 -5.544 5.615 0.490 1.00 0.00 C ATOM 154 O ILE A 8 -5.322 4.740 1.302 1.00 0.00 O ATOM 155 CB ILE A 8 -4.656 7.900 0.968 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.418 8.785 0.814 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.819 7.499 2.434 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.437 9.881 1.881 1.00 0.00 C ATOM 0 H ILE A 8 -5.109 7.904 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.491 6.243 0.267 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.540 8.449 0.645 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.514 8.184 0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.399 9.231 -0.180 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.936 8.394 3.045 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.701 6.867 2.543 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.936 6.949 2.761 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.555 10.511 1.771 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.334 10.489 1.763 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.436 9.425 2.871 1.00 0.00 H new ATOM 170 N GLU A 9 -6.694 5.725 -0.105 1.00 0.00 N ATOM 171 CA GLU A 9 -7.793 4.765 0.198 1.00 0.00 C ATOM 172 C GLU A 9 -7.407 3.376 -0.303 1.00 0.00 C ATOM 173 O GLU A 9 -7.578 2.385 0.379 1.00 0.00 O ATOM 174 CB GLU A 9 -9.077 5.221 -0.499 1.00 0.00 C ATOM 175 CG GLU A 9 -10.276 4.490 0.107 1.00 0.00 C ATOM 176 CD GLU A 9 -11.569 5.033 -0.502 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.673 5.035 -1.717 1.00 0.00 O ATOM 178 OE2 GLU A 9 -12.434 5.438 0.257 1.00 0.00 O ATOM 0 H GLU A 9 -6.924 6.442 -0.793 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.958 4.730 1.275 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.201 6.298 -0.388 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.015 5.016 -1.568 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.195 3.419 -0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.287 4.624 1.189 1.00 0.00 H new ATOM 185 N LYS A 10 -6.889 3.304 -1.491 1.00 0.00 N ATOM 186 CA LYS A 10 -6.487 1.983 -2.055 1.00 0.00 C ATOM 187 C LYS A 10 -5.173 1.533 -1.415 1.00 0.00 C ATOM 188 O LYS A 10 -4.827 0.369 -1.442 1.00 0.00 O ATOM 189 CB LYS A 10 -6.303 2.108 -3.568 1.00 0.00 C ATOM 190 CG LYS A 10 -5.871 0.757 -4.143 1.00 0.00 C ATOM 191 CD LYS A 10 -5.638 0.894 -5.649 1.00 0.00 C ATOM 192 CE LYS A 10 -5.724 -0.483 -6.307 1.00 0.00 C ATOM 193 NZ LYS A 10 -6.955 -0.560 -7.142 1.00 0.00 N ATOM 0 H LYS A 10 -6.724 4.104 -2.102 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.263 1.247 -1.844 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.234 2.432 -4.033 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.554 2.867 -3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.959 0.416 -3.653 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.637 0.006 -3.950 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.381 1.563 -6.083 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.661 1.338 -5.837 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.842 -0.659 -6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.740 -1.262 -5.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.013 -1.497 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.791 -0.410 -6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.921 0.174 -7.878 1.00 0.00 H new ATOM 207 N LYS A 11 -4.442 2.444 -0.837 1.00 0.00 N ATOM 208 CA LYS A 11 -3.153 2.065 -0.193 1.00 0.00 C ATOM 209 C LYS A 11 -3.443 1.269 1.076 1.00 0.00 C ATOM 210 O LYS A 11 -2.668 0.429 1.489 1.00 0.00 O ATOM 211 CB LYS A 11 -2.362 3.326 0.159 1.00 0.00 C ATOM 212 CG LYS A 11 -0.900 2.957 0.417 1.00 0.00 C ATOM 213 CD LYS A 11 -0.379 3.742 1.623 1.00 0.00 C ATOM 214 CE LYS A 11 0.575 4.838 1.146 1.00 0.00 C ATOM 215 NZ LYS A 11 1.743 4.915 2.068 1.00 0.00 N ATOM 0 H LYS A 11 -4.681 3.434 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.565 1.457 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.428 4.048 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.789 3.801 1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.811 1.886 0.601 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.297 3.180 -0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.212 4.183 2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.136 3.072 2.312 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.912 4.625 0.132 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.058 5.797 1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.392 5.660 1.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.413 5.137 3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.240 4.002 2.075 1.00 0.00 H new ATOM 229 N TRP A 12 -4.559 1.524 1.691 1.00 0.00 N ATOM 230 CA TRP A 12 -4.914 0.780 2.930 1.00 0.00 C ATOM 231 C TRP A 12 -5.643 -0.501 2.544 1.00 0.00 C ATOM 232 O TRP A 12 -5.283 -1.587 2.954 1.00 0.00 O ATOM 233 CB TRP A 12 -5.821 1.645 3.807 1.00 0.00 C ATOM 234 CG TRP A 12 -4.985 2.423 4.772 1.00 0.00 C ATOM 235 CD1 TRP A 12 -4.808 3.764 4.741 1.00 0.00 C ATOM 236 CD2 TRP A 12 -4.214 1.934 5.907 1.00 0.00 C ATOM 237 NE1 TRP A 12 -3.976 4.129 5.783 1.00 0.00 N ATOM 238 CE2 TRP A 12 -3.582 3.037 6.531 1.00 0.00 C ATOM 239 CE3 TRP A 12 -4.000 0.654 6.450 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -2.770 2.875 7.653 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -3.183 0.487 7.580 1.00 0.00 C ATOM 242 CH2 TRP A 12 -2.569 1.596 8.180 1.00 0.00 C ATOM 0 H TRP A 12 -5.244 2.217 1.390 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.009 0.536 3.487 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.406 2.324 3.186 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.530 1.017 4.347 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.245 4.439 4.020 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.688 5.088 5.976 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.467 -0.207 5.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.300 3.732 8.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.027 -0.500 7.989 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.941 1.462 9.049 1.00 0.00 H new ATOM 253 N LYS A 13 -6.661 -0.378 1.749 1.00 0.00 N ATOM 254 CA LYS A 13 -7.426 -1.580 1.316 1.00 0.00 C ATOM 255 C LYS A 13 -6.479 -2.540 0.603 1.00 0.00 C ATOM 256 O LYS A 13 -6.690 -3.736 0.574 1.00 0.00 O ATOM 257 CB LYS A 13 -8.547 -1.158 0.365 1.00 0.00 C ATOM 258 CG LYS A 13 -9.384 -0.056 1.021 1.00 0.00 C ATOM 259 CD LYS A 13 -10.558 -0.684 1.774 1.00 0.00 C ATOM 260 CE LYS A 13 -10.053 -1.335 3.064 1.00 0.00 C ATOM 261 NZ LYS A 13 -9.061 -0.438 3.722 1.00 0.00 N ATOM 0 H LYS A 13 -7.001 0.508 1.376 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.863 -2.073 2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.126 -0.799 -0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.177 -2.015 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.767 0.524 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.753 0.635 0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.303 0.077 2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.048 -1.429 1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.888 -1.526 3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.595 -2.299 2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.273 -0.372 4.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.104 -0.824 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.113 0.509 3.295 1.00 0.00 H new ATOM 275 N VAL A 14 -5.428 -2.021 0.037 1.00 0.00 N ATOM 276 CA VAL A 14 -4.450 -2.894 -0.666 1.00 0.00 C ATOM 277 C VAL A 14 -3.441 -3.419 0.352 1.00 0.00 C ATOM 278 O VAL A 14 -2.952 -4.526 0.247 1.00 0.00 O ATOM 279 CB VAL A 14 -3.724 -2.089 -1.746 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.751 -1.109 -1.089 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.947 -3.044 -2.655 1.00 0.00 C ATOM 0 H VAL A 14 -5.203 -1.026 0.031 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.969 -3.729 -1.137 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.453 -1.534 -2.336 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.235 -0.537 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.303 -0.429 -0.440 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.021 -1.662 -0.498 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.429 -2.473 -3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.219 -3.598 -2.063 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.639 -3.743 -3.125 1.00 0.00 H new ATOM 291 N PHE A 15 -3.132 -2.628 1.337 1.00 0.00 N ATOM 292 CA PHE A 15 -2.158 -3.072 2.374 1.00 0.00 C ATOM 293 C PHE A 15 -2.774 -4.206 3.188 1.00 0.00 C ATOM 294 O PHE A 15 -2.106 -5.141 3.581 1.00 0.00 O ATOM 295 CB PHE A 15 -1.818 -1.901 3.297 1.00 0.00 C ATOM 296 CG PHE A 15 -0.334 -1.627 3.240 1.00 0.00 C ATOM 297 CD1 PHE A 15 0.255 -1.217 2.038 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.451 -1.784 4.388 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.631 -0.963 1.984 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.827 -1.530 4.334 1.00 0.00 C ATOM 301 CZ PHE A 15 2.417 -1.120 3.133 1.00 0.00 C ATOM 0 H PHE A 15 -3.511 -1.691 1.471 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.245 -3.422 1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.374 -1.013 2.995 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.117 -2.132 4.320 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.352 -1.097 1.153 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.004 -2.101 5.315 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.086 -0.646 1.057 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.433 -1.651 5.220 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.478 -0.925 3.092 1.00 0.00 H new ATOM 311 N LYS A 16 -4.046 -4.128 3.437 1.00 0.00 N ATOM 312 CA LYS A 16 -4.722 -5.199 4.219 1.00 0.00 C ATOM 313 C LYS A 16 -4.630 -6.514 3.450 1.00 0.00 C ATOM 314 O LYS A 16 -4.708 -7.587 4.015 1.00 0.00 O ATOM 315 CB LYS A 16 -6.192 -4.830 4.432 1.00 0.00 C ATOM 316 CG LYS A 16 -6.469 -4.678 5.928 1.00 0.00 C ATOM 317 CD LYS A 16 -6.698 -6.058 6.547 1.00 0.00 C ATOM 318 CE LYS A 16 -6.192 -6.060 7.991 1.00 0.00 C ATOM 319 NZ LYS A 16 -7.239 -6.632 8.883 1.00 0.00 N ATOM 0 H LYS A 16 -4.652 -3.366 3.132 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.236 -5.307 5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.423 -3.900 3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.836 -5.601 4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.629 -4.184 6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.344 -4.048 6.084 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.759 -6.308 6.522 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.177 -6.820 5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.276 -6.646 8.066 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.948 -5.045 8.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.896 -6.634 9.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.102 -6.056 8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.451 -7.607 8.589 1.00 0.00 H new ATOM 333 N LYS A 17 -4.461 -6.436 2.160 1.00 0.00 N ATOM 334 CA LYS A 17 -4.359 -7.677 1.343 1.00 0.00 C ATOM 335 C LYS A 17 -3.080 -8.421 1.712 1.00 0.00 C ATOM 336 O LYS A 17 -3.073 -9.623 1.891 1.00 0.00 O ATOM 337 CB LYS A 17 -4.328 -7.307 -0.142 1.00 0.00 C ATOM 338 CG LYS A 17 -5.319 -6.174 -0.405 1.00 0.00 C ATOM 339 CD LYS A 17 -5.582 -6.061 -1.908 1.00 0.00 C ATOM 340 CE LYS A 17 -7.042 -5.669 -2.143 1.00 0.00 C ATOM 341 NZ LYS A 17 -7.364 -5.798 -3.592 1.00 0.00 N ATOM 0 H LYS A 17 -4.389 -5.564 1.635 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.220 -8.316 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.323 -7.000 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.582 -8.175 -0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.253 -6.364 0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.921 -5.234 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.919 -5.317 -2.349 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.366 -7.010 -2.398 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.700 -6.308 -1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.213 -4.645 -1.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.356 -5.532 -3.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.744 -5.170 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.217 -6.782 -3.894 1.00 0.00 H new ATOM 355 N ILE A 18 -2.000 -7.711 1.833 1.00 0.00 N ATOM 356 CA ILE A 18 -0.712 -8.363 2.199 1.00 0.00 C ATOM 357 C ILE A 18 -0.722 -8.708 3.681 1.00 0.00 C ATOM 358 O ILE A 18 -0.066 -9.631 4.118 1.00 0.00 O ATOM 359 CB ILE A 18 0.451 -7.417 1.896 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.150 -6.036 2.483 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.631 -7.296 0.382 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.424 -5.189 2.475 1.00 0.00 C ATOM 0 H ILE A 18 -1.950 -6.702 1.694 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.590 -9.276 1.616 1.00 0.00 H new ATOM 0 HB ILE A 18 1.365 -7.812 2.340 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.630 -5.544 1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.226 -6.136 3.501 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.460 -6.622 0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.844 -8.279 -0.039 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.283 -6.901 -0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.210 -4.205 2.893 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.191 -5.679 3.075 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.781 -5.078 1.451 1.00 0.00 H new ATOM 374 N GLU A 19 -1.469 -7.985 4.460 1.00 0.00 N ATOM 375 CA GLU A 19 -1.524 -8.290 5.912 1.00 0.00 C ATOM 376 C GLU A 19 -1.933 -9.748 6.087 1.00 0.00 C ATOM 377 O GLU A 19 -1.396 -10.466 6.909 1.00 0.00 O ATOM 378 CB GLU A 19 -2.550 -7.380 6.593 1.00 0.00 C ATOM 379 CG GLU A 19 -1.823 -6.260 7.340 1.00 0.00 C ATOM 380 CD GLU A 19 -2.529 -5.990 8.669 1.00 0.00 C ATOM 381 OE1 GLU A 19 -2.744 -6.939 9.406 1.00 0.00 O ATOM 382 OE2 GLU A 19 -2.845 -4.841 8.927 1.00 0.00 O ATOM 0 H GLU A 19 -2.043 -7.198 4.156 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.547 -8.120 6.365 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.226 -6.957 5.850 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.160 -7.958 7.287 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.785 -6.542 7.518 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.808 -5.354 6.734 1.00 0.00 H new ATOM 389 N LYS A 20 -2.870 -10.191 5.304 1.00 0.00 N ATOM 390 CA LYS A 20 -3.321 -11.606 5.402 1.00 0.00 C ATOM 391 C LYS A 20 -2.226 -12.515 4.851 1.00 0.00 C ATOM 392 O LYS A 20 -2.129 -13.675 5.200 1.00 0.00 O ATOM 393 CB LYS A 20 -4.603 -11.795 4.589 1.00 0.00 C ATOM 394 CG LYS A 20 -5.392 -12.980 5.148 1.00 0.00 C ATOM 395 CD LYS A 20 -6.791 -12.998 4.531 1.00 0.00 C ATOM 396 CE LYS A 20 -7.403 -14.392 4.691 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.886 -14.300 4.577 1.00 0.00 N ATOM 0 H LYS A 20 -3.347 -9.633 4.596 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.519 -11.858 6.444 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.209 -10.890 4.630 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.359 -11.969 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.873 -13.913 4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.462 -12.904 6.233 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.423 -12.254 5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.738 -12.732 3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.010 -15.063 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.127 -14.813 5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.302 -15.247 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.253 -13.673 5.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.139 -13.916 3.644 1.00 0.00 H new ATOM 411 N ALA A 21 -1.394 -11.990 3.998 1.00 0.00 N ATOM 412 CA ALA A 21 -0.294 -12.813 3.427 1.00 0.00 C ATOM 413 C ALA A 21 0.990 -12.549 4.216 1.00 0.00 C ATOM 414 O ALA A 21 1.990 -13.213 4.032 1.00 0.00 O ATOM 415 CB ALA A 21 -0.080 -12.436 1.960 1.00 0.00 C ATOM 0 H ALA A 21 -1.428 -11.024 3.671 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.555 -13.869 3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.726 -13.040 1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.997 -12.619 1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.184 -11.381 1.890 1.00 0.00 H new