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+ -113:sc= -1.93! (180deg=-4.66!) 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 -6.459 12.808 -4.446 1.00 0.00 N ATOM 72 CA VAL A 4 -5.180 12.191 -3.997 1.00 0.00 C ATOM 73 C VAL A 4 -5.469 11.158 -2.910 1.00 0.00 C ATOM 74 O VAL A 4 -4.779 10.167 -2.777 1.00 0.00 O ATOM 75 CB VAL A 4 -4.256 13.276 -3.439 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.910 12.655 -3.061 1.00 0.00 C ATOM 77 CG2 VAL A 4 -4.039 14.354 -4.503 1.00 0.00 C ATOM 0 HA VAL A 4 -4.695 11.703 -4.843 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.711 13.722 -2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.252 13.428 -2.664 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.064 11.885 -2.305 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.454 12.209 -3.945 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.381 15.128 -4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.583 13.907 -5.386 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.998 14.796 -4.774 1.00 0.00 H new ATOM 87 N PHE A 5 -6.487 11.386 -2.133 1.00 0.00 N ATOM 88 CA PHE A 5 -6.832 10.421 -1.051 1.00 0.00 C ATOM 89 C PHE A 5 -7.200 9.075 -1.665 1.00 0.00 C ATOM 90 O PHE A 5 -7.021 8.036 -1.063 1.00 0.00 O ATOM 91 CB PHE A 5 -8.016 10.958 -0.243 1.00 0.00 C ATOM 92 CG PHE A 5 -7.514 11.917 0.810 1.00 0.00 C ATOM 93 CD1 PHE A 5 -7.094 13.201 0.444 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.469 11.522 2.152 1.00 0.00 C ATOM 95 CE1 PHE A 5 -6.629 14.090 1.420 1.00 0.00 C ATOM 96 CE2 PHE A 5 -7.004 12.411 3.128 1.00 0.00 C ATOM 97 CZ PHE A 5 -6.584 13.695 2.763 1.00 0.00 C ATOM 0 H PHE A 5 -7.098 12.200 -2.199 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.973 10.294 -0.392 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.721 11.463 -0.903 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.553 10.134 0.227 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.129 13.506 -0.592 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.793 10.531 2.434 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.305 15.081 1.137 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.969 12.106 4.163 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.225 14.381 3.516 1.00 0.00 H new ATOM 107 N LYS A 6 -7.709 9.084 -2.862 1.00 0.00 N ATOM 108 CA LYS A 6 -8.083 7.800 -3.514 1.00 0.00 C ATOM 109 C LYS A 6 -6.858 6.897 -3.564 1.00 0.00 C ATOM 110 O LYS A 6 -6.943 5.702 -3.365 1.00 0.00 O ATOM 111 CB LYS A 6 -8.592 8.065 -4.932 1.00 0.00 C ATOM 112 CG LYS A 6 -10.030 8.583 -4.868 1.00 0.00 C ATOM 113 CD LYS A 6 -10.945 7.489 -4.316 1.00 0.00 C ATOM 114 CE LYS A 6 -12.405 7.869 -4.565 1.00 0.00 C ATOM 115 NZ LYS A 6 -13.253 6.644 -4.515 1.00 0.00 N ATOM 0 H LYS A 6 -7.882 9.922 -3.417 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.875 7.315 -2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.953 8.795 -5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.550 7.150 -5.522 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.081 9.468 -4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.364 8.883 -5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.720 6.536 -4.795 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.770 7.358 -3.248 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.738 8.586 -3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.505 8.354 -5.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.246 6.902 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.940 5.975 -5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.166 6.199 -3.579 1.00 0.00 H new ATOM 129 N LYS A 7 -5.717 7.464 -3.807 1.00 0.00 N ATOM 130 CA LYS A 7 -4.480 6.644 -3.845 1.00 0.00 C ATOM 131 C LYS A 7 -4.185 6.170 -2.431 1.00 0.00 C ATOM 132 O LYS A 7 -3.662 5.096 -2.212 1.00 0.00 O ATOM 133 CB LYS A 7 -3.312 7.480 -4.374 1.00 0.00 C ATOM 134 CG LYS A 7 -3.419 7.604 -5.895 1.00 0.00 C ATOM 135 CD LYS A 7 -2.306 8.517 -6.413 1.00 0.00 C ATOM 136 CE LYS A 7 -2.002 8.174 -7.872 1.00 0.00 C ATOM 137 NZ LYS A 7 -3.049 8.767 -8.751 1.00 0.00 N ATOM 0 H LYS A 7 -5.585 8.460 -3.981 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.615 5.789 -4.508 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.323 8.469 -3.916 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.365 7.014 -4.102 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.341 6.620 -6.357 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.393 8.009 -6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.609 9.561 -6.329 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.409 8.396 -5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.020 8.557 -8.149 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.972 7.092 -8.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.842 8.534 -9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.979 8.382 -8.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.057 9.800 -8.633 1.00 0.00 H new ATOM 151 N ILE A 8 -4.543 6.965 -1.470 1.00 0.00 N ATOM 152 CA ILE A 8 -4.321 6.577 -0.055 1.00 0.00 C ATOM 153 C ILE A 8 -5.344 5.509 0.301 1.00 0.00 C ATOM 154 O ILE A 8 -5.091 4.613 1.083 1.00 0.00 O ATOM 155 CB ILE A 8 -4.513 7.797 0.847 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.306 8.728 0.705 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.645 7.343 2.302 1.00 0.00 C ATOM 158 CD1 ILE A 8 -2.095 8.107 1.404 1.00 0.00 C ATOM 0 H ILE A 8 -4.984 7.875 -1.604 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.309 6.196 0.083 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.418 8.329 0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.084 8.895 -0.349 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.531 9.701 1.141 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.782 8.213 2.944 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.505 6.681 2.400 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.742 6.811 2.600 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.236 8.771 1.302 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.319 7.963 2.461 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.866 7.144 0.947 1.00 0.00 H new ATOM 170 N GLU A 9 -6.502 5.607 -0.279 1.00 0.00 N ATOM 171 CA GLU A 9 -7.571 4.609 -0.001 1.00 0.00 C ATOM 172 C GLU A 9 -7.143 3.248 -0.539 1.00 0.00 C ATOM 173 O GLU A 9 -7.234 2.241 0.133 1.00 0.00 O ATOM 174 CB GLU A 9 -8.870 5.045 -0.682 1.00 0.00 C ATOM 175 CG GLU A 9 -9.532 6.154 0.139 1.00 0.00 C ATOM 176 CD GLU A 9 -10.950 6.395 -0.379 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.552 5.452 -0.864 1.00 0.00 O ATOM 178 OE2 GLU A 9 -11.411 7.521 -0.282 1.00 0.00 O ATOM 0 H GLU A 9 -6.758 6.341 -0.940 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.735 4.540 1.074 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.662 5.400 -1.691 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.546 4.195 -0.776 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.561 5.874 1.192 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.947 7.071 0.069 1.00 0.00 H new ATOM 185 N LYS A 10 -6.674 3.217 -1.749 1.00 0.00 N ATOM 186 CA LYS A 10 -6.231 1.926 -2.346 1.00 0.00 C ATOM 187 C LYS A 10 -5.012 1.412 -1.583 1.00 0.00 C ATOM 188 O LYS A 10 -4.709 0.236 -1.592 1.00 0.00 O ATOM 189 CB LYS A 10 -5.863 2.141 -3.816 1.00 0.00 C ATOM 190 CG LYS A 10 -7.050 2.763 -4.554 1.00 0.00 C ATOM 191 CD LYS A 10 -6.538 3.626 -5.709 1.00 0.00 C ATOM 192 CE LYS A 10 -5.816 2.741 -6.727 1.00 0.00 C ATOM 193 NZ LYS A 10 -4.663 3.489 -7.305 1.00 0.00 N ATOM 0 H LYS A 10 -6.576 4.031 -2.356 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.038 1.196 -2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.992 2.792 -3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.592 1.191 -4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.706 1.980 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.641 3.369 -3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.370 4.144 -6.187 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.860 4.392 -5.332 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.467 1.827 -6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.504 2.443 -7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.171 2.888 -7.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.008 4.349 -7.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.004 3.752 -6.545 1.00 0.00 H new ATOM 207 N LYS A 11 -4.316 2.287 -0.915 1.00 0.00 N ATOM 208 CA LYS A 11 -3.120 1.859 -0.140 1.00 0.00 C ATOM 209 C LYS A 11 -3.576 1.193 1.155 1.00 0.00 C ATOM 210 O LYS A 11 -2.901 0.346 1.705 1.00 0.00 O ATOM 211 CB LYS A 11 -2.256 3.079 0.186 1.00 0.00 C ATOM 212 CG LYS A 11 -0.803 2.640 0.377 1.00 0.00 C ATOM 213 CD LYS A 11 -0.066 2.718 -0.962 1.00 0.00 C ATOM 214 CE LYS A 11 0.178 1.305 -1.494 1.00 0.00 C ATOM 215 NZ LYS A 11 1.293 1.333 -2.482 1.00 0.00 N ATOM 0 H LYS A 11 -4.525 3.284 -0.872 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.534 1.153 -0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.323 3.811 -0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.622 3.566 1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.313 3.278 1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.768 1.622 0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.653 3.292 -1.679 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.883 3.240 -0.837 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.423 0.632 -0.672 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.728 0.920 -1.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.460 0.373 -2.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.042 1.962 -3.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.157 1.684 -2.021 1.00 0.00 H new ATOM 229 N TRP A 12 -4.719 1.575 1.644 1.00 0.00 N ATOM 230 CA TRP A 12 -5.232 0.973 2.906 1.00 0.00 C ATOM 231 C TRP A 12 -5.948 -0.338 2.593 1.00 0.00 C ATOM 232 O TRP A 12 -5.615 -1.383 3.113 1.00 0.00 O ATOM 233 CB TRP A 12 -6.210 1.942 3.574 1.00 0.00 C ATOM 234 CG TRP A 12 -5.609 2.466 4.839 1.00 0.00 C ATOM 235 CD1 TRP A 12 -6.306 2.812 5.946 1.00 0.00 C ATOM 236 CD2 TRP A 12 -4.206 2.710 5.146 1.00 0.00 C ATOM 237 NE1 TRP A 12 -5.421 3.252 6.912 1.00 0.00 N ATOM 238 CE2 TRP A 12 -4.114 3.208 6.467 1.00 0.00 C ATOM 239 CE3 TRP A 12 -3.016 2.549 4.415 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -2.886 3.535 7.043 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -1.777 2.877 4.990 1.00 0.00 C ATOM 242 CH2 TRP A 12 -1.712 3.369 6.301 1.00 0.00 C ATOM 0 H TRP A 12 -5.324 2.281 1.224 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.397 0.778 3.579 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.439 2.767 2.899 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.151 1.435 3.789 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.379 2.754 6.057 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.699 3.570 7.840 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.055 2.170 3.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.842 3.913 8.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.869 2.749 4.419 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.757 3.620 6.738 1.00 0.00 H new ATOM 253 N LYS A 13 -6.929 -0.283 1.744 1.00 0.00 N ATOM 254 CA LYS A 13 -7.681 -1.520 1.387 1.00 0.00 C ATOM 255 C LYS A 13 -6.714 -2.553 0.811 1.00 0.00 C ATOM 256 O LYS A 13 -6.954 -3.743 0.864 1.00 0.00 O ATOM 257 CB LYS A 13 -8.752 -1.185 0.347 1.00 0.00 C ATOM 258 CG LYS A 13 -10.137 -1.458 0.936 1.00 0.00 C ATOM 259 CD LYS A 13 -10.575 -0.265 1.788 1.00 0.00 C ATOM 260 CE LYS A 13 -10.253 -0.540 3.258 1.00 0.00 C ATOM 261 NZ LYS A 13 -9.158 0.366 3.705 1.00 0.00 N ATOM 0 H LYS A 13 -7.247 0.567 1.278 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.158 -1.926 2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.671 -0.139 0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.602 -1.784 -0.551 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.857 -1.630 0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.113 -2.363 1.543 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.064 0.639 1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.644 -0.090 1.666 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.141 -0.385 3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.954 -1.580 3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.306 -0.194 3.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.948 1.054 2.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.455 0.872 4.564 1.00 0.00 H new ATOM 275 N VAL A 14 -5.619 -2.107 0.267 1.00 0.00 N ATOM 276 CA VAL A 14 -4.630 -3.060 -0.305 1.00 0.00 C ATOM 277 C VAL A 14 -3.688 -3.528 0.801 1.00 0.00 C ATOM 278 O VAL A 14 -3.222 -4.650 0.807 1.00 0.00 O ATOM 279 CB VAL A 14 -3.823 -2.369 -1.408 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.860 -1.359 -0.782 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.026 -3.417 -2.188 1.00 0.00 C ATOM 0 H VAL A 14 -5.365 -1.122 0.193 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.153 -3.917 -0.729 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.503 -1.850 -2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.286 -0.868 -1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.427 -0.612 -0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.180 -1.876 -0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.451 -2.926 -2.973 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.347 -3.936 -1.511 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.712 -4.137 -2.636 1.00 0.00 H new ATOM 291 N PHE A 15 -3.408 -2.670 1.739 1.00 0.00 N ATOM 292 CA PHE A 15 -2.497 -3.050 2.854 1.00 0.00 C ATOM 293 C PHE A 15 -3.105 -4.213 3.634 1.00 0.00 C ATOM 294 O PHE A 15 -2.413 -5.098 4.097 1.00 0.00 O ATOM 295 CB PHE A 15 -2.304 -1.853 3.787 1.00 0.00 C ATOM 296 CG PHE A 15 -1.372 -2.236 4.912 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.139 -2.835 4.627 1.00 0.00 C ATOM 298 CD2 PHE A 15 -1.740 -1.991 6.239 1.00 0.00 C ATOM 299 CE1 PHE A 15 0.724 -3.191 5.669 1.00 0.00 C ATOM 300 CE2 PHE A 15 -0.876 -2.345 7.283 1.00 0.00 C ATOM 301 CZ PHE A 15 0.356 -2.945 6.998 1.00 0.00 C ATOM 0 H PHE A 15 -3.772 -1.718 1.783 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.531 -3.351 2.448 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.894 -1.009 3.233 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.265 -1.534 4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.146 -3.022 3.602 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.691 -1.529 6.459 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.674 -3.655 5.449 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.160 -2.155 8.307 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.023 -3.218 7.803 1.00 0.00 H new ATOM 311 N LYS A 16 -4.396 -4.215 3.782 1.00 0.00 N ATOM 312 CA LYS A 16 -5.062 -5.316 4.532 1.00 0.00 C ATOM 313 C LYS A 16 -4.929 -6.618 3.744 1.00 0.00 C ATOM 314 O LYS A 16 -4.880 -7.695 4.304 1.00 0.00 O ATOM 315 CB LYS A 16 -6.543 -4.981 4.724 1.00 0.00 C ATOM 316 CG LYS A 16 -7.231 -6.121 5.477 1.00 0.00 C ATOM 317 CD LYS A 16 -8.714 -5.793 5.656 1.00 0.00 C ATOM 318 CE LYS A 16 -9.383 -5.688 4.284 1.00 0.00 C ATOM 319 NZ LYS A 16 -10.707 -6.371 4.322 1.00 0.00 N ATOM 0 H LYS A 16 -5.024 -3.500 3.415 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.589 -5.431 5.507 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.647 -4.049 5.280 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.021 -4.830 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.118 -7.055 4.926 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.760 -6.265 6.449 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.199 -6.567 6.251 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.827 -4.855 6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.510 -4.641 4.009 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.749 -6.143 3.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.161 -6.299 3.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.574 -7.373 4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.311 -5.918 5.037 1.00 0.00 H new ATOM 333 N LYS A 17 -4.869 -6.524 2.448 1.00 0.00 N ATOM 334 CA LYS A 17 -4.735 -7.752 1.615 1.00 0.00 C ATOM 335 C LYS A 17 -3.339 -8.341 1.803 1.00 0.00 C ATOM 336 O LYS A 17 -3.152 -9.541 1.817 1.00 0.00 O ATOM 337 CB LYS A 17 -4.949 -7.398 0.142 1.00 0.00 C ATOM 338 CG LYS A 17 -4.595 -8.604 -0.730 1.00 0.00 C ATOM 339 CD LYS A 17 -5.662 -8.783 -1.812 1.00 0.00 C ATOM 340 CE LYS A 17 -5.010 -9.320 -3.088 1.00 0.00 C ATOM 341 NZ LYS A 17 -5.122 -10.806 -3.114 1.00 0.00 N ATOM 0 H LYS A 17 -4.907 -5.648 1.926 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.483 -8.484 1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.986 -7.106 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.329 -6.544 -0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.617 -8.459 -1.189 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.530 -9.503 -0.117 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.433 -9.472 -1.467 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.153 -7.831 -2.015 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.496 -8.892 -3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.962 -9.023 -3.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.679 -11.172 -3.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.640 -11.205 -2.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.125 -11.079 -3.096 1.00 0.00 H new ATOM 355 N ILE A 18 -2.359 -7.499 1.947 1.00 0.00 N ATOM 356 CA ILE A 18 -0.966 -7.994 2.137 1.00 0.00 C ATOM 357 C ILE A 18 -0.799 -8.517 3.555 1.00 0.00 C ATOM 358 O ILE A 18 -0.132 -9.501 3.790 1.00 0.00 O ATOM 359 CB ILE A 18 0.020 -6.851 1.894 1.00 0.00 C ATOM 360 CG1 ILE A 18 -0.077 -6.398 0.436 1.00 0.00 C ATOM 361 CG2 ILE A 18 1.442 -7.333 2.189 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.101 -5.479 0.106 1.00 0.00 C ATOM 0 H ILE A 18 -2.460 -6.484 1.942 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.769 -8.800 1.430 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.221 -6.015 2.550 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.072 -7.264 -0.226 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.018 -5.874 0.269 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.145 -6.519 2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.509 -7.655 3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.686 -8.169 1.533 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.031 -5.157 -0.933 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.076 -4.607 0.759 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.036 -6.018 0.257 1.00 0.00 H new ATOM 374 N GLU A 19 -1.404 -7.870 4.500 1.00 0.00 N ATOM 375 CA GLU A 19 -1.279 -8.339 5.905 1.00 0.00 C ATOM 376 C GLU A 19 -1.577 -9.832 5.955 1.00 0.00 C ATOM 377 O GLU A 19 -0.921 -10.590 6.640 1.00 0.00 O ATOM 378 CB GLU A 19 -2.271 -7.584 6.792 1.00 0.00 C ATOM 379 CG GLU A 19 -1.638 -7.324 8.161 1.00 0.00 C ATOM 380 CD GLU A 19 -2.720 -7.369 9.241 1.00 0.00 C ATOM 381 OE1 GLU A 19 -3.101 -8.462 9.623 1.00 0.00 O ATOM 382 OE2 GLU A 19 -3.149 -6.309 9.668 1.00 0.00 O ATOM 0 H GLU A 19 -1.979 -7.038 4.365 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.268 -8.153 6.267 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.549 -6.640 6.323 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.186 -8.164 6.907 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.872 -8.072 8.367 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.144 -6.352 8.166 1.00 0.00 H new ATOM 389 N LYS A 20 -2.555 -10.261 5.215 1.00 0.00 N ATOM 390 CA LYS A 20 -2.899 -11.709 5.200 1.00 0.00 C ATOM 391 C LYS A 20 -1.777 -12.479 4.510 1.00 0.00 C ATOM 392 O LYS A 20 -1.547 -13.642 4.776 1.00 0.00 O ATOM 393 CB LYS A 20 -4.211 -11.918 4.439 1.00 0.00 C ATOM 394 CG LYS A 20 -4.780 -13.298 4.772 1.00 0.00 C ATOM 395 CD LYS A 20 -6.091 -13.508 4.012 1.00 0.00 C ATOM 396 CE LYS A 20 -6.297 -15.000 3.748 1.00 0.00 C ATOM 397 NZ LYS A 20 -5.845 -15.328 2.367 1.00 0.00 N ATOM 0 H LYS A 20 -3.134 -9.671 4.617 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.018 -12.070 6.222 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.928 -11.143 4.709 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.039 -11.833 3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.063 -14.073 4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.952 -13.383 5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.926 -13.112 4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.068 -12.961 3.069 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.738 -15.589 4.475 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.349 -15.260 3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.985 -16.343 2.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.397 -14.776 1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.836 -15.095 2.267 1.00 0.00 H new ATOM 411 N ALA A 21 -1.071 -11.831 3.629 1.00 0.00 N ATOM 412 CA ALA A 21 0.047 -12.512 2.920 1.00 0.00 C ATOM 413 C ALA A 21 1.369 -12.162 3.608 1.00 0.00 C ATOM 414 O ALA A 21 2.406 -12.711 3.295 1.00 0.00 O ATOM 415 CB ALA A 21 0.090 -12.044 1.464 1.00 0.00 C ATOM 0 H ALA A 21 -1.220 -10.856 3.368 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.106 -13.591 2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.909 -12.543 0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.853 -12.290 0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.245 -10.965 1.433 1.00 0.00 H new