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+ 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+ 148:sc= -2.89! (180deg=-5.55!) 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+ 150:sc= -0.466 (180deg=-2.02!) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -6.081 13.040 -4.041 1.00 0.00 N ATOM 72 CA VAL A 4 -4.878 12.215 -3.740 1.00 0.00 C ATOM 73 C VAL A 4 -5.242 11.140 -2.718 1.00 0.00 C ATOM 74 O VAL A 4 -4.692 10.057 -2.711 1.00 0.00 O ATOM 75 CB VAL A 4 -3.775 13.108 -3.167 1.00 0.00 C ATOM 76 CG1 VAL A 4 -4.283 13.796 -1.899 1.00 0.00 C ATOM 77 CG2 VAL A 4 -2.552 12.255 -2.828 1.00 0.00 C ATOM 0 HA VAL A 4 -4.524 11.743 -4.656 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.499 13.862 -3.904 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.498 14.432 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.155 14.405 -2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.559 13.042 -1.162 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.767 12.891 -2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.828 11.501 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.189 11.764 -3.731 1.00 0.00 H new ATOM 87 N PHE A 5 -6.169 11.436 -1.855 1.00 0.00 N ATOM 88 CA PHE A 5 -6.581 10.444 -0.823 1.00 0.00 C ATOM 89 C PHE A 5 -7.053 9.165 -1.508 1.00 0.00 C ATOM 90 O PHE A 5 -6.966 8.085 -0.957 1.00 0.00 O ATOM 91 CB PHE A 5 -7.717 11.023 0.023 1.00 0.00 C ATOM 92 CG PHE A 5 -7.204 11.333 1.410 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.293 12.377 1.603 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.642 10.576 2.503 1.00 0.00 C ATOM 95 CE1 PHE A 5 -5.818 12.665 2.888 1.00 0.00 C ATOM 96 CE2 PHE A 5 -7.168 10.863 3.790 1.00 0.00 C ATOM 97 CZ PHE A 5 -6.256 11.908 3.981 1.00 0.00 C ATOM 0 H PHE A 5 -6.663 12.327 -1.818 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.732 10.218 -0.178 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.107 11.928 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.542 10.313 0.079 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.956 12.961 0.760 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.346 9.770 2.354 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.114 13.471 3.036 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.506 10.279 4.633 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.890 12.130 4.973 1.00 0.00 H new ATOM 107 N LYS A 6 -7.552 9.273 -2.703 1.00 0.00 N ATOM 108 CA LYS A 6 -8.027 8.058 -3.417 1.00 0.00 C ATOM 109 C LYS A 6 -6.886 7.053 -3.490 1.00 0.00 C ATOM 110 O LYS A 6 -7.077 5.863 -3.331 1.00 0.00 O ATOM 111 CB LYS A 6 -8.483 8.430 -4.829 1.00 0.00 C ATOM 112 CG LYS A 6 -9.648 7.530 -5.243 1.00 0.00 C ATOM 113 CD LYS A 6 -9.631 7.339 -6.761 1.00 0.00 C ATOM 114 CE LYS A 6 -9.467 5.854 -7.086 1.00 0.00 C ATOM 115 NZ LYS A 6 -8.844 5.705 -8.432 1.00 0.00 N ATOM 0 H LYS A 6 -7.652 10.148 -3.217 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.869 7.621 -2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.789 9.476 -4.860 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.656 8.319 -5.531 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.571 6.564 -4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.593 7.975 -4.932 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.556 7.718 -7.196 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.814 7.911 -7.201 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.846 5.372 -6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.437 5.357 -7.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.732 4.695 -8.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.453 6.151 -9.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.911 6.165 -8.436 1.00 0.00 H new ATOM 129 N LYS A 7 -5.698 7.525 -3.705 1.00 0.00 N ATOM 130 CA LYS A 7 -4.536 6.602 -3.758 1.00 0.00 C ATOM 131 C LYS A 7 -4.301 6.062 -2.356 1.00 0.00 C ATOM 132 O LYS A 7 -3.872 4.941 -2.164 1.00 0.00 O ATOM 133 CB LYS A 7 -3.294 7.349 -4.249 1.00 0.00 C ATOM 134 CG LYS A 7 -2.127 6.371 -4.383 1.00 0.00 C ATOM 135 CD LYS A 7 -1.098 6.934 -5.365 1.00 0.00 C ATOM 136 CE LYS A 7 0.047 7.585 -4.588 1.00 0.00 C ATOM 137 NZ LYS A 7 -0.218 9.045 -4.443 1.00 0.00 N ATOM 0 H LYS A 7 -5.478 8.511 -3.847 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.735 5.783 -4.449 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.498 7.822 -5.210 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.036 8.145 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.664 6.206 -3.410 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.488 5.404 -4.733 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.713 6.137 -6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.569 7.666 -6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.143 7.123 -3.606 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.991 7.426 -5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.560 9.488 -3.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.289 9.480 -5.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.110 9.186 -3.928 1.00 0.00 H new ATOM 151 N ILE A 8 -4.605 6.857 -1.376 1.00 0.00 N ATOM 152 CA ILE A 8 -4.436 6.413 0.031 1.00 0.00 C ATOM 153 C ILE A 8 -5.543 5.418 0.350 1.00 0.00 C ATOM 154 O ILE A 8 -5.372 4.492 1.117 1.00 0.00 O ATOM 155 CB ILE A 8 -4.545 7.619 0.963 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.276 8.468 0.848 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.708 7.138 2.405 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.339 9.621 1.850 1.00 0.00 C ATOM 0 H ILE A 8 -4.967 7.804 -1.489 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.460 5.948 0.168 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.411 8.218 0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.396 7.854 1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.178 8.858 -0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.786 7.999 3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.611 6.534 2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.843 6.538 2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.435 10.225 1.767 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.210 10.241 1.637 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.417 9.221 2.861 1.00 0.00 H new ATOM 170 N GLU A 9 -6.683 5.617 -0.243 1.00 0.00 N ATOM 171 CA GLU A 9 -7.830 4.700 0.005 1.00 0.00 C ATOM 172 C GLU A 9 -7.504 3.315 -0.542 1.00 0.00 C ATOM 173 O GLU A 9 -7.591 2.322 0.152 1.00 0.00 O ATOM 174 CB GLU A 9 -9.081 5.245 -0.689 1.00 0.00 C ATOM 175 CG GLU A 9 -9.743 6.297 0.203 1.00 0.00 C ATOM 176 CD GLU A 9 -11.010 5.713 0.830 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.259 4.536 0.627 1.00 0.00 O ATOM 178 OE2 GLU A 9 -11.709 6.453 1.502 1.00 0.00 O ATOM 0 H GLU A 9 -6.873 6.380 -0.893 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.013 4.631 1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.814 5.684 -1.650 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.780 4.433 -0.892 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.051 6.614 0.984 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.990 7.182 -0.383 1.00 0.00 H new ATOM 185 N LYS A 10 -7.126 3.243 -1.782 1.00 0.00 N ATOM 186 CA LYS A 10 -6.786 1.922 -2.381 1.00 0.00 C ATOM 187 C LYS A 10 -5.495 1.404 -1.748 1.00 0.00 C ATOM 188 O LYS A 10 -5.203 0.225 -1.781 1.00 0.00 O ATOM 189 CB LYS A 10 -6.596 2.073 -3.891 1.00 0.00 C ATOM 190 CG LYS A 10 -6.707 0.700 -4.557 1.00 0.00 C ATOM 191 CD LYS A 10 -7.781 0.741 -5.645 1.00 0.00 C ATOM 192 CE LYS A 10 -7.215 1.415 -6.896 1.00 0.00 C ATOM 193 NZ LYS A 10 -6.885 0.378 -7.913 1.00 0.00 N ATOM 0 H LYS A 10 -7.036 4.041 -2.411 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.595 1.216 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.349 2.749 -4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.623 2.515 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.748 0.416 -4.990 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.957 -0.057 -3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.112 -0.270 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.654 1.287 -5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.941 2.120 -7.302 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.323 1.987 -6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.500 0.836 -8.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.178 -0.278 -7.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.746 -0.149 -8.163 1.00 0.00 H new ATOM 207 N LYS A 11 -4.724 2.279 -1.166 1.00 0.00 N ATOM 208 CA LYS A 11 -3.454 1.848 -0.520 1.00 0.00 C ATOM 209 C LYS A 11 -3.774 1.179 0.815 1.00 0.00 C ATOM 210 O LYS A 11 -3.047 0.330 1.291 1.00 0.00 O ATOM 211 CB LYS A 11 -2.556 3.064 -0.282 1.00 0.00 C ATOM 212 CG LYS A 11 -1.634 3.262 -1.487 1.00 0.00 C ATOM 213 CD LYS A 11 -0.184 3.012 -1.067 1.00 0.00 C ATOM 214 CE LYS A 11 0.714 4.099 -1.661 1.00 0.00 C ATOM 215 NZ LYS A 11 1.184 5.005 -0.575 1.00 0.00 N ATOM 0 H LYS A 11 -4.920 3.278 -1.110 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.935 1.143 -1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.165 3.954 -0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.964 2.921 0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.914 2.579 -2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.741 4.274 -1.878 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.104 3.013 0.020 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.141 2.030 -1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.567 3.645 -2.165 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.166 4.668 -2.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.794 5.744 -0.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.364 5.448 -0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.722 4.457 0.126 1.00 0.00 H new ATOM 229 N TRP A 12 -4.859 1.560 1.420 1.00 0.00 N ATOM 230 CA TRP A 12 -5.241 0.953 2.724 1.00 0.00 C ATOM 231 C TRP A 12 -5.868 -0.417 2.483 1.00 0.00 C ATOM 232 O TRP A 12 -5.417 -1.422 2.996 1.00 0.00 O ATOM 233 CB TRP A 12 -6.251 1.860 3.429 1.00 0.00 C ATOM 234 CG TRP A 12 -5.905 1.959 4.881 1.00 0.00 C ATOM 235 CD1 TRP A 12 -4.673 2.223 5.371 1.00 0.00 C ATOM 236 CD2 TRP A 12 -6.781 1.804 6.034 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.735 2.238 6.753 1.00 0.00 N ATOM 238 CE2 TRP A 12 -6.013 1.986 7.210 1.00 0.00 C ATOM 239 CE3 TRP A 12 -8.152 1.526 6.175 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -6.586 1.893 8.478 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -8.732 1.433 7.451 1.00 0.00 C ATOM 242 CH2 TRP A 12 -7.951 1.616 8.600 1.00 0.00 C ATOM 0 H TRP A 12 -5.502 2.269 1.068 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.354 0.841 3.348 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.245 2.851 2.975 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.258 1.461 3.311 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.785 2.394 4.780 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.934 2.414 7.360 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.763 1.383 5.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.979 2.034 9.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.786 1.219 7.547 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.403 1.543 9.578 1.00 0.00 H new ATOM 253 N LYS A 13 -6.907 -0.459 1.705 1.00 0.00 N ATOM 254 CA LYS A 13 -7.584 -1.756 1.420 1.00 0.00 C ATOM 255 C LYS A 13 -6.593 -2.730 0.785 1.00 0.00 C ATOM 256 O LYS A 13 -6.651 -3.924 1.007 1.00 0.00 O ATOM 257 CB LYS A 13 -8.754 -1.523 0.463 1.00 0.00 C ATOM 258 CG LYS A 13 -9.964 -2.336 0.929 1.00 0.00 C ATOM 259 CD LYS A 13 -11.066 -1.386 1.399 1.00 0.00 C ATOM 260 CE LYS A 13 -11.026 -1.270 2.925 1.00 0.00 C ATOM 261 NZ LYS A 13 -9.659 -0.862 3.358 1.00 0.00 N ATOM 0 H LYS A 13 -7.322 0.353 1.249 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.955 -2.179 2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.005 -0.463 0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.474 -1.815 -0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.331 -2.961 0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.676 -3.005 1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.932 -0.404 0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.040 -1.755 1.077 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.760 -0.539 3.264 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.293 -2.224 3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.726 -0.281 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.090 -1.710 3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.206 -0.310 2.602 1.00 0.00 H new ATOM 275 N VAL A 14 -5.685 -2.231 0.002 1.00 0.00 N ATOM 276 CA VAL A 14 -4.686 -3.128 -0.644 1.00 0.00 C ATOM 277 C VAL A 14 -3.671 -3.579 0.402 1.00 0.00 C ATOM 278 O VAL A 14 -3.157 -4.679 0.354 1.00 0.00 O ATOM 279 CB VAL A 14 -3.970 -2.381 -1.772 1.00 0.00 C ATOM 280 CG1 VAL A 14 -3.016 -1.346 -1.174 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.175 -3.378 -2.618 1.00 0.00 C ATOM 0 H VAL A 14 -5.588 -1.240 -0.221 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.192 -3.998 -1.062 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.706 -1.877 -2.398 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.506 -0.814 -1.977 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.581 -0.636 -0.570 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.280 -1.849 -0.547 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.665 -2.847 -3.422 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.439 -3.882 -1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.854 -4.116 -3.045 1.00 0.00 H new ATOM 291 N PHE A 15 -3.382 -2.736 1.348 1.00 0.00 N ATOM 292 CA PHE A 15 -2.402 -3.105 2.409 1.00 0.00 C ATOM 293 C PHE A 15 -2.972 -4.242 3.252 1.00 0.00 C ATOM 294 O PHE A 15 -2.263 -5.127 3.687 1.00 0.00 O ATOM 295 CB PHE A 15 -2.133 -1.891 3.301 1.00 0.00 C ATOM 296 CG PHE A 15 -0.779 -1.310 2.973 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.476 -0.936 1.657 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.175 -1.144 3.984 1.00 0.00 C ATOM 299 CE1 PHE A 15 0.780 -0.396 1.355 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.431 -0.604 3.681 1.00 0.00 C ATOM 301 CZ PHE A 15 1.733 -0.231 2.367 1.00 0.00 C ATOM 0 H PHE A 15 -3.783 -1.802 1.435 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.469 -3.428 1.947 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.908 -1.139 3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.170 -2.183 4.350 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.211 -1.064 0.876 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.058 -1.433 4.998 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.014 -0.107 0.341 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.166 -0.476 4.462 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.702 0.185 2.133 1.00 0.00 H new ATOM 311 N LYS A 16 -4.250 -4.221 3.485 1.00 0.00 N ATOM 312 CA LYS A 16 -4.880 -5.297 4.301 1.00 0.00 C ATOM 313 C LYS A 16 -4.744 -6.633 3.572 1.00 0.00 C ATOM 314 O LYS A 16 -4.775 -7.687 4.174 1.00 0.00 O ATOM 315 CB LYS A 16 -6.362 -4.976 4.510 1.00 0.00 C ATOM 316 CG LYS A 16 -6.827 -5.563 5.845 1.00 0.00 C ATOM 317 CD LYS A 16 -7.899 -6.623 5.590 1.00 0.00 C ATOM 318 CE LYS A 16 -8.767 -6.783 6.841 1.00 0.00 C ATOM 319 NZ LYS A 16 -9.958 -7.617 6.515 1.00 0.00 N ATOM 0 H LYS A 16 -4.891 -3.504 3.146 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.383 -5.360 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.516 -3.897 4.501 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.953 -5.389 3.693 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.983 -6.004 6.374 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.225 -4.774 6.483 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.517 -6.333 4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.432 -7.574 5.335 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.190 -7.250 7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.083 -5.805 7.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.548 -7.726 7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.511 -7.154 5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.647 -8.554 6.187 1.00 0.00 H new ATOM 333 N LYS A 17 -4.593 -6.595 2.280 1.00 0.00 N ATOM 334 CA LYS A 17 -4.454 -7.860 1.507 1.00 0.00 C ATOM 335 C LYS A 17 -3.102 -8.497 1.811 1.00 0.00 C ATOM 336 O LYS A 17 -2.998 -9.684 2.050 1.00 0.00 O ATOM 337 CB LYS A 17 -4.552 -7.560 0.009 1.00 0.00 C ATOM 338 CG LYS A 17 -5.724 -6.612 -0.249 1.00 0.00 C ATOM 339 CD LYS A 17 -6.912 -7.404 -0.801 1.00 0.00 C ATOM 340 CE LYS A 17 -8.208 -6.635 -0.535 1.00 0.00 C ATOM 341 NZ LYS A 17 -8.982 -7.323 0.536 1.00 0.00 N ATOM 0 H LYS A 17 -4.560 -5.741 1.723 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.251 -8.547 1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.624 -7.111 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.690 -8.486 -0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.008 -6.108 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.430 -5.837 -0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.787 -7.568 -1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.957 -8.387 -0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.981 -5.612 -0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.802 -6.576 -1.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.863 -6.801 0.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.210 -8.291 0.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.414 -7.358 1.407 1.00 0.00 H new ATOM 355 N ILE A 18 -2.065 -7.715 1.799 1.00 0.00 N ATOM 356 CA ILE A 18 -0.710 -8.267 2.085 1.00 0.00 C ATOM 357 C ILE A 18 -0.566 -8.528 3.579 1.00 0.00 C ATOM 358 O ILE A 18 0.177 -9.392 3.997 1.00 0.00 O ATOM 359 CB ILE A 18 0.358 -7.272 1.628 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.105 -5.914 2.287 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.295 -7.118 0.107 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.442 -5.234 2.585 1.00 0.00 C ATOM 0 H ILE A 18 -2.093 -6.714 1.603 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.582 -9.205 1.544 1.00 0.00 H new ATOM 0 HB ILE A 18 1.343 -7.639 1.916 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.496 -5.285 1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.462 -6.045 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.056 -6.409 -0.219 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.474 -8.084 -0.364 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.690 -6.751 -0.181 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.262 -4.267 3.054 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.027 -5.861 3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.992 -5.089 1.655 1.00 0.00 H new ATOM 374 N GLU A 19 -1.278 -7.802 4.386 1.00 0.00 N ATOM 375 CA GLU A 19 -1.183 -8.031 5.850 1.00 0.00 C ATOM 376 C GLU A 19 -1.556 -9.481 6.135 1.00 0.00 C ATOM 377 O GLU A 19 -0.942 -10.151 6.940 1.00 0.00 O ATOM 378 CB GLU A 19 -2.144 -7.095 6.583 1.00 0.00 C ATOM 379 CG GLU A 19 -1.565 -6.739 7.954 1.00 0.00 C ATOM 380 CD GLU A 19 -0.689 -5.490 7.830 1.00 0.00 C ATOM 381 OE1 GLU A 19 0.254 -5.527 7.058 1.00 0.00 O ATOM 382 OE2 GLU A 19 -0.977 -4.519 8.510 1.00 0.00 O ATOM 0 H GLU A 19 -1.919 -7.063 4.098 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.169 -7.831 6.196 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.303 -6.189 5.998 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.116 -7.574 6.700 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.371 -6.562 8.666 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.977 -7.572 8.340 1.00 0.00 H new ATOM 389 N LYS A 20 -2.552 -9.970 5.458 1.00 0.00 N ATOM 390 CA LYS A 20 -2.975 -11.382 5.663 1.00 0.00 C ATOM 391 C LYS A 20 -1.930 -12.305 5.046 1.00 0.00 C ATOM 392 O LYS A 20 -1.787 -13.449 5.430 1.00 0.00 O ATOM 393 CB LYS A 20 -4.330 -11.614 4.989 1.00 0.00 C ATOM 394 CG LYS A 20 -5.396 -11.863 6.057 1.00 0.00 C ATOM 395 CD LYS A 20 -5.826 -13.331 6.017 1.00 0.00 C ATOM 396 CE LYS A 20 -7.193 -13.483 6.686 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.122 -12.442 6.160 1.00 0.00 N ATOM 0 H LYS A 20 -3.095 -9.451 4.768 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.067 -11.590 6.729 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.601 -10.748 4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.271 -12.467 4.314 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.003 -11.615 7.043 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.256 -11.216 5.885 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.874 -13.678 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.089 -13.951 6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.596 -14.477 6.492 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.094 -13.385 7.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.097 -12.804 6.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.057 -11.588 6.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.861 -12.206 5.181 1.00 0.00 H new ATOM 411 N ALA A 21 -1.193 -11.808 4.095 1.00 0.00 N ATOM 412 CA ALA A 21 -0.144 -12.644 3.450 1.00 0.00 C ATOM 413 C ALA A 21 1.207 -12.339 4.099 1.00 0.00 C ATOM 414 O ALA A 21 2.194 -12.997 3.837 1.00 0.00 O ATOM 415 CB ALA A 21 -0.080 -12.318 1.956 1.00 0.00 C ATOM 0 H ALA A 21 -1.271 -10.857 3.735 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.383 -13.700 3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.688 -12.930 1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.046 -12.528 1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.163 -11.264 1.824 1.00 0.00 H new