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+ -153:sc= -0.0454 (180deg=-0.449) 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+ -123:sc= 0.271 (180deg=-3.87!) 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 -6.369 12.937 -4.128 1.00 0.00 N ATOM 72 CA VAL A 4 -5.102 12.256 -3.742 1.00 0.00 C ATOM 73 C VAL A 4 -5.390 11.235 -2.643 1.00 0.00 C ATOM 74 O VAL A 4 -4.758 10.202 -2.555 1.00 0.00 O ATOM 75 CB VAL A 4 -4.099 13.290 -3.228 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.754 12.611 -2.963 1.00 0.00 C ATOM 77 CG2 VAL A 4 -3.915 14.388 -4.279 1.00 0.00 C ATOM 0 HA VAL A 4 -4.683 11.749 -4.611 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.473 13.729 -2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.040 13.349 -2.597 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.883 11.828 -2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.380 12.172 -3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.200 15.125 -3.914 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.541 13.948 -5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.872 14.874 -4.469 1.00 0.00 H new ATOM 87 N PHE A 5 -6.343 11.522 -1.807 1.00 0.00 N ATOM 88 CA PHE A 5 -6.683 10.575 -0.708 1.00 0.00 C ATOM 89 C PHE A 5 -7.212 9.275 -1.302 1.00 0.00 C ATOM 90 O PHE A 5 -7.074 8.215 -0.726 1.00 0.00 O ATOM 91 CB PHE A 5 -7.750 11.199 0.195 1.00 0.00 C ATOM 92 CG PHE A 5 -7.151 11.494 1.550 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.249 12.554 1.701 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.499 10.707 2.655 1.00 0.00 C ATOM 95 CE1 PHE A 5 -5.694 12.828 2.956 1.00 0.00 C ATOM 96 CE2 PHE A 5 -6.943 10.982 3.911 1.00 0.00 C ATOM 97 CZ PHE A 5 -6.041 12.042 4.061 1.00 0.00 C ATOM 0 H PHE A 5 -6.904 12.373 -1.835 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.789 10.367 -0.119 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.131 12.116 -0.254 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.596 10.520 0.299 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.981 13.161 0.848 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.195 9.889 2.539 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.998 13.646 3.072 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.210 10.376 4.764 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.613 12.253 5.030 1.00 0.00 H new ATOM 107 N LYS A 6 -7.812 9.345 -2.453 1.00 0.00 N ATOM 108 CA LYS A 6 -8.343 8.107 -3.081 1.00 0.00 C ATOM 109 C LYS A 6 -7.187 7.147 -3.331 1.00 0.00 C ATOM 110 O LYS A 6 -7.319 5.948 -3.191 1.00 0.00 O ATOM 111 CB LYS A 6 -9.034 8.445 -4.403 1.00 0.00 C ATOM 112 CG LYS A 6 -10.412 7.780 -4.443 1.00 0.00 C ATOM 113 CD LYS A 6 -10.620 7.116 -5.806 1.00 0.00 C ATOM 114 CE LYS A 6 -11.968 6.391 -5.819 1.00 0.00 C ATOM 115 NZ LYS A 6 -11.740 4.919 -5.816 1.00 0.00 N ATOM 0 H LYS A 6 -7.958 10.203 -2.986 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.072 7.642 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.137 9.525 -4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.428 8.101 -5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.492 7.037 -3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.191 8.522 -4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.591 7.866 -6.596 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.813 6.411 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.557 6.680 -4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.540 6.679 -6.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.656 4.426 -5.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.194 4.651 -6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.211 4.651 -4.962 1.00 0.00 H new ATOM 129 N LYS A 7 -6.052 7.670 -3.677 1.00 0.00 N ATOM 130 CA LYS A 7 -4.878 6.790 -3.912 1.00 0.00 C ATOM 131 C LYS A 7 -4.436 6.223 -2.572 1.00 0.00 C ATOM 132 O LYS A 7 -3.958 5.110 -2.474 1.00 0.00 O ATOM 133 CB LYS A 7 -3.737 7.592 -4.542 1.00 0.00 C ATOM 134 CG LYS A 7 -3.981 7.732 -6.046 1.00 0.00 C ATOM 135 CD LYS A 7 -4.656 9.075 -6.331 1.00 0.00 C ATOM 136 CE LYS A 7 -5.910 8.847 -7.177 1.00 0.00 C ATOM 137 NZ LYS A 7 -5.530 8.195 -8.462 1.00 0.00 N ATOM 0 H LYS A 7 -5.883 8.667 -3.808 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.145 5.983 -4.594 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.673 8.577 -4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.785 7.093 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.036 7.666 -6.586 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.609 6.915 -6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.920 9.567 -5.395 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.966 9.737 -6.855 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.619 8.221 -6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.408 9.797 -7.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.226 8.440 -9.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.588 8.526 -8.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.510 7.163 -8.335 1.00 0.00 H new ATOM 151 N ILE A 8 -4.620 6.983 -1.538 1.00 0.00 N ATOM 152 CA ILE A 8 -4.245 6.509 -0.184 1.00 0.00 C ATOM 153 C ILE A 8 -5.282 5.486 0.258 1.00 0.00 C ATOM 154 O ILE A 8 -4.992 4.538 0.960 1.00 0.00 O ATOM 155 CB ILE A 8 -4.237 7.692 0.786 1.00 0.00 C ATOM 156 CG1 ILE A 8 -2.986 8.538 0.541 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.232 7.176 2.227 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.014 9.768 1.451 1.00 0.00 C ATOM 0 H ILE A 8 -5.018 7.922 -1.572 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.252 6.059 -0.196 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.127 8.300 0.625 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.091 7.948 0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.942 8.846 -0.504 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.226 8.021 2.916 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.123 6.572 2.400 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.343 6.567 2.392 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.123 10.370 1.276 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.902 10.362 1.233 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.038 9.449 2.493 1.00 0.00 H new ATOM 170 N GLU A 9 -6.495 5.687 -0.159 1.00 0.00 N ATOM 171 CA GLU A 9 -7.588 4.747 0.216 1.00 0.00 C ATOM 172 C GLU A 9 -7.342 3.388 -0.432 1.00 0.00 C ATOM 173 O GLU A 9 -7.437 2.355 0.201 1.00 0.00 O ATOM 174 CB GLU A 9 -8.930 5.307 -0.257 1.00 0.00 C ATOM 175 CG GLU A 9 -9.784 5.677 0.957 1.00 0.00 C ATOM 176 CD GLU A 9 -11.264 5.632 0.575 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.747 6.613 0.032 1.00 0.00 O ATOM 178 OE2 GLU A 9 -11.892 4.618 0.832 1.00 0.00 O ATOM 0 H GLU A 9 -6.782 6.468 -0.749 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.607 4.630 1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.770 6.185 -0.883 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.449 4.569 -0.869 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.588 4.986 1.777 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.519 6.673 1.311 1.00 0.00 H new ATOM 185 N LYS A 10 -7.029 3.383 -1.691 1.00 0.00 N ATOM 186 CA LYS A 10 -6.776 2.094 -2.394 1.00 0.00 C ATOM 187 C LYS A 10 -5.458 1.499 -1.899 1.00 0.00 C ATOM 188 O LYS A 10 -5.233 0.307 -1.978 1.00 0.00 O ATOM 189 CB LYS A 10 -6.696 2.336 -3.902 1.00 0.00 C ATOM 190 CG LYS A 10 -6.569 0.996 -4.630 1.00 0.00 C ATOM 191 CD LYS A 10 -5.093 0.699 -4.901 1.00 0.00 C ATOM 192 CE LYS A 10 -4.979 -0.410 -5.947 1.00 0.00 C ATOM 193 NZ LYS A 10 -4.047 0.019 -7.028 1.00 0.00 N ATOM 0 H LYS A 10 -6.936 4.218 -2.270 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.591 1.400 -2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.586 2.864 -4.244 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.840 2.970 -4.134 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.006 0.200 -4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.123 1.026 -5.568 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.589 1.599 -5.253 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.597 0.396 -3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.616 -1.327 -5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.961 -0.632 -6.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.970 -0.736 -7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.411 0.883 -7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.109 0.209 -6.622 1.00 0.00 H new ATOM 207 N LYS A 11 -4.591 2.320 -1.384 1.00 0.00 N ATOM 208 CA LYS A 11 -3.289 1.808 -0.874 1.00 0.00 C ATOM 209 C LYS A 11 -3.515 1.113 0.464 1.00 0.00 C ATOM 210 O LYS A 11 -2.798 0.207 0.836 1.00 0.00 O ATOM 211 CB LYS A 11 -2.313 2.973 -0.690 1.00 0.00 C ATOM 212 CG LYS A 11 -1.236 2.913 -1.774 1.00 0.00 C ATOM 213 CD LYS A 11 0.123 3.259 -1.163 1.00 0.00 C ATOM 214 CE LYS A 11 1.057 2.053 -1.275 1.00 0.00 C ATOM 215 NZ LYS A 11 2.421 2.434 -0.813 1.00 0.00 N ATOM 0 H LYS A 11 -4.726 3.327 -1.293 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.869 1.100 -1.589 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.848 3.921 -0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.853 2.924 0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.205 1.917 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.474 3.611 -2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.557 4.117 -1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.002 3.542 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.676 1.228 -0.674 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.096 1.704 -2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.055 1.613 -0.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.784 3.209 -1.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.377 2.746 0.178 1.00 0.00 H new ATOM 229 N TRP A 12 -4.515 1.528 1.185 1.00 0.00 N ATOM 230 CA TRP A 12 -4.798 0.889 2.499 1.00 0.00 C ATOM 231 C TRP A 12 -5.557 -0.414 2.269 1.00 0.00 C ATOM 232 O TRP A 12 -5.203 -1.454 2.786 1.00 0.00 O ATOM 233 CB TRP A 12 -5.642 1.832 3.358 1.00 0.00 C ATOM 234 CG TRP A 12 -4.978 2.019 4.683 1.00 0.00 C ATOM 235 CD1 TRP A 12 -4.259 1.074 5.332 1.00 0.00 C ATOM 236 CD2 TRP A 12 -4.954 3.204 5.531 1.00 0.00 C ATOM 237 NE1 TRP A 12 -3.796 1.602 6.523 1.00 0.00 N ATOM 238 CE2 TRP A 12 -4.198 2.913 6.691 1.00 0.00 C ATOM 239 CE3 TRP A 12 -5.509 4.490 5.407 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -4.001 3.864 7.693 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -5.313 5.450 6.413 1.00 0.00 C ATOM 242 CH2 TRP A 12 -4.560 5.137 7.553 1.00 0.00 C ATOM 0 H TRP A 12 -5.150 2.282 0.922 1.00 0.00 H new ATOM 0 HA TRP A 12 -3.860 0.680 3.014 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.758 2.793 2.857 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.642 1.421 3.494 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.076 0.070 4.977 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.227 1.087 7.195 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.090 4.741 4.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.421 3.618 8.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.745 6.434 6.308 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.412 5.880 8.323 1.00 0.00 H new ATOM 253 N LYS A 13 -6.591 -0.362 1.486 1.00 0.00 N ATOM 254 CA LYS A 13 -7.378 -1.595 1.208 1.00 0.00 C ATOM 255 C LYS A 13 -6.456 -2.643 0.597 1.00 0.00 C ATOM 256 O LYS A 13 -6.547 -3.818 0.893 1.00 0.00 O ATOM 257 CB LYS A 13 -8.510 -1.274 0.230 1.00 0.00 C ATOM 258 CG LYS A 13 -9.800 -1.942 0.704 1.00 0.00 C ATOM 259 CD LYS A 13 -10.166 -3.081 -0.249 1.00 0.00 C ATOM 260 CE LYS A 13 -9.554 -4.387 0.256 1.00 0.00 C ATOM 261 NZ LYS A 13 -8.319 -4.691 -0.522 1.00 0.00 N ATOM 0 H LYS A 13 -6.929 0.482 1.024 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.806 -1.975 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.651 -0.195 0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.252 -1.626 -0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.672 -2.327 1.716 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.608 -1.211 0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.250 -3.178 -0.317 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.802 -2.861 -1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.317 -4.304 1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.271 -5.201 0.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.409 -5.628 -0.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.188 -3.971 -1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.497 -4.686 0.115 1.00 0.00 H new ATOM 275 N VAL A 14 -5.559 -2.223 -0.242 1.00 0.00 N ATOM 276 CA VAL A 14 -4.615 -3.187 -0.863 1.00 0.00 C ATOM 277 C VAL A 14 -3.611 -3.637 0.194 1.00 0.00 C ATOM 278 O VAL A 14 -3.155 -4.763 0.197 1.00 0.00 O ATOM 279 CB VAL A 14 -3.877 -2.518 -2.026 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.948 -1.430 -1.486 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.051 -3.568 -2.771 1.00 0.00 C ATOM 0 H VAL A 14 -5.437 -1.251 -0.526 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.164 -4.048 -1.245 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.601 -2.070 -2.707 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.424 -0.955 -2.315 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.535 -0.683 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.223 -1.876 -0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.524 -3.095 -3.600 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.328 -4.014 -2.088 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.712 -4.344 -3.157 1.00 0.00 H new ATOM 291 N PHE A 15 -3.273 -2.763 1.097 1.00 0.00 N ATOM 292 CA PHE A 15 -2.303 -3.131 2.167 1.00 0.00 C ATOM 293 C PHE A 15 -2.933 -4.185 3.075 1.00 0.00 C ATOM 294 O PHE A 15 -2.277 -5.090 3.548 1.00 0.00 O ATOM 295 CB PHE A 15 -1.951 -1.893 2.995 1.00 0.00 C ATOM 296 CG PHE A 15 -0.510 -1.976 3.440 1.00 0.00 C ATOM 297 CD1 PHE A 15 0.520 -1.700 2.533 1.00 0.00 C ATOM 298 CD2 PHE A 15 -0.203 -2.329 4.761 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.855 -1.777 2.946 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.133 -2.406 5.173 1.00 0.00 C ATOM 301 CZ PHE A 15 2.162 -2.130 4.266 1.00 0.00 C ATOM 0 H PHE A 15 -3.626 -1.807 1.142 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.396 -3.529 1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.109 -0.991 2.404 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.607 -1.824 3.863 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.284 -1.428 1.515 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.997 -2.542 5.461 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.649 -1.564 2.246 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.369 -2.678 6.191 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.193 -2.189 4.584 1.00 0.00 H new ATOM 311 N LYS A 16 -4.206 -4.073 3.316 1.00 0.00 N ATOM 312 CA LYS A 16 -4.893 -5.064 4.190 1.00 0.00 C ATOM 313 C LYS A 16 -4.744 -6.460 3.588 1.00 0.00 C ATOM 314 O LYS A 16 -4.828 -7.458 4.276 1.00 0.00 O ATOM 315 CB LYS A 16 -6.378 -4.709 4.300 1.00 0.00 C ATOM 316 CG LYS A 16 -6.994 -5.449 5.489 1.00 0.00 C ATOM 317 CD LYS A 16 -8.506 -5.224 5.503 1.00 0.00 C ATOM 318 CE LYS A 16 -9.180 -6.214 4.552 1.00 0.00 C ATOM 319 NZ LYS A 16 -9.955 -7.214 5.341 1.00 0.00 N ATOM 0 H LYS A 16 -4.805 -3.335 2.945 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.444 -5.046 5.183 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.497 -3.633 4.427 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.897 -4.981 3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.775 -6.515 5.421 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.554 -5.092 6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.894 -5.353 6.513 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.735 -4.202 5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.842 -5.684 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.429 -6.718 3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.413 -7.887 4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.312 -7.728 5.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.681 -6.725 5.903 1.00 0.00 H new ATOM 333 N LYS A 17 -4.525 -6.536 2.307 1.00 0.00 N ATOM 334 CA LYS A 17 -4.371 -7.866 1.653 1.00 0.00 C ATOM 335 C LYS A 17 -3.050 -8.499 2.089 1.00 0.00 C ATOM 336 O LYS A 17 -2.947 -9.699 2.255 1.00 0.00 O ATOM 337 CB LYS A 17 -4.379 -7.694 0.132 1.00 0.00 C ATOM 338 CG LYS A 17 -3.928 -8.997 -0.532 1.00 0.00 C ATOM 339 CD LYS A 17 -4.783 -9.261 -1.773 1.00 0.00 C ATOM 340 CE LYS A 17 -4.356 -10.582 -2.416 1.00 0.00 C ATOM 341 NZ LYS A 17 -3.995 -10.347 -3.842 1.00 0.00 N ATOM 0 H LYS A 17 -4.446 -5.734 1.682 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.198 -8.512 1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.379 -7.427 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.716 -6.878 -0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.876 -8.931 -0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.021 -9.826 0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.837 -9.302 -1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.670 -8.444 -2.486 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.505 -11.002 -1.879 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.165 -11.309 -2.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.705 -11.245 -4.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.818 -9.965 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.210 -9.667 -3.894 1.00 0.00 H new ATOM 355 N ILE A 18 -2.040 -7.701 2.270 1.00 0.00 N ATOM 356 CA ILE A 18 -0.721 -8.250 2.692 1.00 0.00 C ATOM 357 C ILE A 18 -0.787 -8.678 4.153 1.00 0.00 C ATOM 358 O ILE A 18 -0.072 -9.561 4.583 1.00 0.00 O ATOM 359 CB ILE A 18 0.365 -7.187 2.505 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.742 -7.846 2.595 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.242 -6.122 3.597 1.00 0.00 C ATOM 362 CD1 ILE A 18 2.789 -6.921 1.971 1.00 0.00 C ATOM 0 H ILE A 18 -2.068 -6.689 2.144 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.478 -9.117 2.078 1.00 0.00 H new ATOM 0 HB ILE A 18 0.244 -6.718 1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.993 -8.048 3.636 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.733 -8.805 2.077 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.017 -5.368 3.459 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.738 -5.650 3.536 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.360 -6.589 4.575 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.772 -7.389 2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.539 -6.742 0.925 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.803 -5.973 2.508 1.00 0.00 H new ATOM 374 N GLU A 19 -1.647 -8.075 4.917 1.00 0.00 N ATOM 375 CA GLU A 19 -1.757 -8.474 6.343 1.00 0.00 C ATOM 376 C GLU A 19 -1.951 -9.984 6.400 1.00 0.00 C ATOM 377 O GLU A 19 -1.327 -10.681 7.176 1.00 0.00 O ATOM 378 CB GLU A 19 -2.956 -7.772 6.986 1.00 0.00 C ATOM 379 CG GLU A 19 -2.554 -7.228 8.358 1.00 0.00 C ATOM 380 CD GLU A 19 -3.430 -7.865 9.438 1.00 0.00 C ATOM 381 OE1 GLU A 19 -4.580 -8.151 9.147 1.00 0.00 O ATOM 382 OE2 GLU A 19 -2.936 -8.057 10.537 1.00 0.00 O ATOM 0 H GLU A 19 -2.275 -7.328 4.620 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.855 -8.189 6.885 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.300 -6.959 6.347 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.787 -8.470 7.089 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.504 -7.444 8.553 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.665 -6.144 8.378 1.00 0.00 H new ATOM 389 N LYS A 20 -2.801 -10.493 5.559 1.00 0.00 N ATOM 390 CA LYS A 20 -3.042 -11.961 5.531 1.00 0.00 C ATOM 391 C LYS A 20 -1.862 -12.639 4.840 1.00 0.00 C ATOM 392 O LYS A 20 -1.623 -13.819 5.004 1.00 0.00 O ATOM 393 CB LYS A 20 -4.329 -12.254 4.758 1.00 0.00 C ATOM 394 CG LYS A 20 -5.531 -12.116 5.694 1.00 0.00 C ATOM 395 CD LYS A 20 -6.323 -13.426 5.704 1.00 0.00 C ATOM 396 CE LYS A 20 -7.540 -13.294 4.787 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.729 -13.900 5.449 1.00 0.00 N ATOM 0 H LYS A 20 -3.344 -9.953 4.885 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.143 -12.341 6.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.427 -11.564 3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.294 -13.260 4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.195 -11.874 6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.169 -11.295 5.366 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.690 -14.248 5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.643 -13.662 6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.730 -12.244 4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.348 -13.790 3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.557 -13.810 4.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.546 -14.906 5.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.916 -13.407 6.346 1.00 0.00 H new ATOM 411 N ALA A 21 -1.118 -11.894 4.073 1.00 0.00 N ATOM 412 CA ALA A 21 0.056 -12.481 3.374 1.00 0.00 C ATOM 413 C ALA A 21 1.303 -12.286 4.239 1.00 0.00 C ATOM 414 O ALA A 21 2.359 -12.811 3.948 1.00 0.00 O ATOM 415 CB ALA A 21 0.252 -11.781 2.028 1.00 0.00 C ATOM 0 H ALA A 21 -1.273 -10.901 3.900 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.111 -13.545 3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.113 -12.211 1.516 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.639 -11.915 1.415 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.423 -10.717 2.193 1.00 0.00 H new