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+ -145:sc= 0.0412 (180deg=-3.06!) 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 -6.282 12.474 -4.924 1.00 0.00 N ATOM 72 CA VAL A 4 -5.042 11.948 -4.289 1.00 0.00 C ATOM 73 C VAL A 4 -5.414 11.008 -3.144 1.00 0.00 C ATOM 74 O VAL A 4 -4.715 10.058 -2.853 1.00 0.00 O ATOM 75 CB VAL A 4 -4.213 13.113 -3.746 1.00 0.00 C ATOM 76 CG1 VAL A 4 -3.586 13.880 -4.911 1.00 0.00 C ATOM 77 CG2 VAL A 4 -5.118 14.053 -2.947 1.00 0.00 C ATOM 0 HA VAL A 4 -4.458 11.402 -5.030 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.425 12.727 -3.099 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.995 14.710 -4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.942 13.211 -5.482 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.373 14.266 -5.558 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.528 14.884 -2.559 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.905 14.438 -3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.566 13.508 -2.116 1.00 0.00 H new ATOM 87 N PHE A 5 -6.510 11.267 -2.495 1.00 0.00 N ATOM 88 CA PHE A 5 -6.937 10.392 -1.367 1.00 0.00 C ATOM 89 C PHE A 5 -7.237 8.994 -1.895 1.00 0.00 C ATOM 90 O PHE A 5 -7.100 8.011 -1.193 1.00 0.00 O ATOM 91 CB PHE A 5 -8.190 10.974 -0.710 1.00 0.00 C ATOM 92 CG PHE A 5 -8.160 10.682 0.771 1.00 0.00 C ATOM 93 CD1 PHE A 5 -7.220 11.318 1.590 1.00 0.00 C ATOM 94 CD2 PHE A 5 -9.071 9.775 1.324 1.00 0.00 C ATOM 95 CE1 PHE A 5 -7.192 11.048 2.963 1.00 0.00 C ATOM 96 CE2 PHE A 5 -9.043 9.504 2.697 1.00 0.00 C ATOM 97 CZ PHE A 5 -8.104 10.141 3.517 1.00 0.00 C ATOM 0 H PHE A 5 -7.133 12.049 -2.696 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.138 10.337 -0.628 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.237 12.050 -0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.084 10.542 -1.159 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.516 12.017 1.163 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.796 9.284 0.691 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.467 11.539 3.595 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.746 8.804 3.124 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.083 9.933 4.577 1.00 0.00 H new ATOM 107 N LYS A 6 -7.643 8.893 -3.126 1.00 0.00 N ATOM 108 CA LYS A 6 -7.948 7.554 -3.695 1.00 0.00 C ATOM 109 C LYS A 6 -6.705 6.681 -3.602 1.00 0.00 C ATOM 110 O LYS A 6 -6.780 5.496 -3.344 1.00 0.00 O ATOM 111 CB LYS A 6 -8.376 7.694 -5.157 1.00 0.00 C ATOM 112 CG LYS A 6 -9.809 7.183 -5.320 1.00 0.00 C ATOM 113 CD LYS A 6 -10.753 8.023 -4.458 1.00 0.00 C ATOM 114 CE LYS A 6 -10.752 9.468 -4.959 1.00 0.00 C ATOM 115 NZ LYS A 6 -12.155 9.915 -5.187 1.00 0.00 N ATOM 0 H LYS A 6 -7.777 9.678 -3.763 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.762 7.095 -3.134 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.313 8.737 -5.467 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.702 7.129 -5.800 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.109 7.239 -6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.868 6.135 -5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.762 7.613 -4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.438 7.988 -3.415 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.266 10.117 -4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.180 9.543 -5.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.155 10.898 -5.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.604 9.302 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.687 9.858 -4.295 1.00 0.00 H new ATOM 129 N LYS A 7 -5.560 7.260 -3.794 1.00 0.00 N ATOM 130 CA LYS A 7 -4.309 6.466 -3.697 1.00 0.00 C ATOM 131 C LYS A 7 -4.105 6.077 -2.242 1.00 0.00 C ATOM 132 O LYS A 7 -3.588 5.023 -1.930 1.00 0.00 O ATOM 133 CB LYS A 7 -3.122 7.296 -4.190 1.00 0.00 C ATOM 134 CG LYS A 7 -2.328 6.491 -5.222 1.00 0.00 C ATOM 135 CD LYS A 7 -0.869 6.950 -5.215 1.00 0.00 C ATOM 136 CE LYS A 7 0.010 5.870 -5.849 1.00 0.00 C ATOM 137 NZ LYS A 7 0.424 4.890 -4.806 1.00 0.00 N ATOM 0 H LYS A 7 -5.434 8.248 -4.014 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.382 5.572 -4.317 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.475 8.227 -4.633 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.480 7.565 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.387 5.427 -4.992 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.758 6.627 -6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.768 7.885 -5.766 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.543 7.145 -4.193 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.536 5.362 -6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.889 6.324 -6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.021 4.156 -5.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.960 5.380 -4.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.421 4.449 -4.390 1.00 0.00 H new ATOM 151 N ILE A 8 -4.535 6.916 -1.352 1.00 0.00 N ATOM 152 CA ILE A 8 -4.405 6.602 0.092 1.00 0.00 C ATOM 153 C ILE A 8 -5.445 5.549 0.432 1.00 0.00 C ATOM 154 O ILE A 8 -5.242 4.687 1.265 1.00 0.00 O ATOM 155 CB ILE A 8 -4.661 7.861 0.918 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.603 8.913 0.580 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.589 7.515 2.406 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.635 10.031 1.625 1.00 0.00 C ATOM 0 H ILE A 8 -4.974 7.812 -1.563 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.402 6.237 0.315 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.650 8.257 0.688 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.615 8.454 0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.789 9.324 -0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.771 8.412 2.997 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.344 6.765 2.642 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.600 7.121 2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.880 10.779 1.381 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.620 10.498 1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.428 9.614 2.610 1.00 0.00 H new ATOM 170 N GLU A 9 -6.564 5.624 -0.223 1.00 0.00 N ATOM 171 CA GLU A 9 -7.653 4.640 0.026 1.00 0.00 C ATOM 172 C GLU A 9 -7.205 3.260 -0.442 1.00 0.00 C ATOM 173 O GLU A 9 -7.443 2.260 0.205 1.00 0.00 O ATOM 174 CB GLU A 9 -8.908 5.060 -0.741 1.00 0.00 C ATOM 175 CG GLU A 9 -10.150 4.538 -0.017 1.00 0.00 C ATOM 176 CD GLU A 9 -10.392 5.371 1.244 1.00 0.00 C ATOM 177 OE1 GLU A 9 -10.842 6.496 1.110 1.00 0.00 O ATOM 178 OE2 GLU A 9 -10.123 4.867 2.323 1.00 0.00 O ATOM 0 H GLU A 9 -6.775 6.331 -0.928 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.877 4.607 1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.951 6.146 -0.821 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.874 4.666 -1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -11.018 4.593 -0.674 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.016 3.489 0.247 1.00 0.00 H new ATOM 185 N LYS A 10 -6.556 3.205 -1.567 1.00 0.00 N ATOM 186 CA LYS A 10 -6.084 1.895 -2.095 1.00 0.00 C ATOM 187 C LYS A 10 -4.895 1.414 -1.266 1.00 0.00 C ATOM 188 O LYS A 10 -4.576 0.242 -1.242 1.00 0.00 O ATOM 189 CB LYS A 10 -5.658 2.055 -3.556 1.00 0.00 C ATOM 190 CG LYS A 10 -6.770 1.546 -4.473 1.00 0.00 C ATOM 191 CD LYS A 10 -6.527 0.072 -4.802 1.00 0.00 C ATOM 192 CE LYS A 10 -7.015 -0.224 -6.221 1.00 0.00 C ATOM 193 NZ LYS A 10 -8.074 -1.271 -6.175 1.00 0.00 N ATOM 0 H LYS A 10 -6.330 4.013 -2.148 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.891 1.165 -2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.446 3.102 -3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.738 1.500 -3.740 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.739 1.666 -3.988 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.797 2.134 -5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.465 -0.160 -4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.051 -0.562 -4.087 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.407 0.684 -6.679 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.183 -0.560 -6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.406 -1.472 -7.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.686 -2.139 -5.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.871 -0.934 -5.598 1.00 0.00 H new ATOM 207 N LYS A 11 -4.243 2.309 -0.581 1.00 0.00 N ATOM 208 CA LYS A 11 -3.077 1.905 0.254 1.00 0.00 C ATOM 209 C LYS A 11 -3.582 1.240 1.530 1.00 0.00 C ATOM 210 O LYS A 11 -2.925 0.398 2.109 1.00 0.00 O ATOM 211 CB LYS A 11 -2.247 3.139 0.611 1.00 0.00 C ATOM 212 CG LYS A 11 -0.886 2.700 1.152 1.00 0.00 C ATOM 213 CD LYS A 11 -0.329 3.786 2.074 1.00 0.00 C ATOM 214 CE LYS A 11 0.172 3.148 3.372 1.00 0.00 C ATOM 215 NZ LYS A 11 1.023 4.124 4.109 1.00 0.00 N ATOM 0 H LYS A 11 -4.466 3.304 -0.562 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.454 1.205 -0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.114 3.768 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.770 3.739 1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.985 1.761 1.697 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.196 2.519 0.328 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.485 4.315 1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.102 4.523 2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.673 2.846 3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.743 2.246 3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.364 3.691 4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.836 4.391 3.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.464 4.972 4.333 1.00 0.00 H new ATOM 229 N TRP A 12 -4.750 1.609 1.968 1.00 0.00 N ATOM 230 CA TRP A 12 -5.308 0.999 3.203 1.00 0.00 C ATOM 231 C TRP A 12 -5.989 -0.319 2.847 1.00 0.00 C ATOM 232 O TRP A 12 -5.687 -1.359 3.396 1.00 0.00 O ATOM 233 CB TRP A 12 -6.327 1.950 3.834 1.00 0.00 C ATOM 234 CG TRP A 12 -6.172 1.929 5.321 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.035 2.234 5.987 1.00 0.00 C ATOM 236 CD2 TRP A 12 -7.161 1.589 6.334 1.00 0.00 C ATOM 237 NE1 TRP A 12 -5.263 2.103 7.345 1.00 0.00 N ATOM 238 CE2 TRP A 12 -6.559 1.706 7.609 1.00 0.00 C ATOM 239 CE3 TRP A 12 -8.509 1.192 6.273 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -7.268 1.441 8.782 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -9.227 0.924 7.450 1.00 0.00 C ATOM 242 CH2 TRP A 12 -8.607 1.048 8.702 1.00 0.00 C ATOM 0 H TRP A 12 -5.344 2.309 1.523 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.503 0.815 3.915 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.179 2.962 3.456 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.339 1.652 3.559 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.101 2.531 5.533 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.560 2.278 8.063 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.996 1.093 5.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.786 1.539 9.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.262 0.621 7.391 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.164 0.840 9.604 1.00 0.00 H new ATOM 253 N LYS A 13 -6.903 -0.277 1.926 1.00 0.00 N ATOM 254 CA LYS A 13 -7.611 -1.522 1.518 1.00 0.00 C ATOM 255 C LYS A 13 -6.590 -2.540 1.020 1.00 0.00 C ATOM 256 O LYS A 13 -6.743 -3.732 1.197 1.00 0.00 O ATOM 257 CB LYS A 13 -8.603 -1.203 0.397 1.00 0.00 C ATOM 258 CG LYS A 13 -9.184 -2.506 -0.157 1.00 0.00 C ATOM 259 CD LYS A 13 -10.159 -3.106 0.858 1.00 0.00 C ATOM 260 CE LYS A 13 -9.453 -4.198 1.665 1.00 0.00 C ATOM 261 NZ LYS A 13 -8.696 -5.089 0.740 1.00 0.00 N ATOM 0 H LYS A 13 -7.194 0.568 1.434 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.151 -1.932 2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.404 -0.567 0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.104 -0.648 -0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.697 -2.315 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.382 -3.213 -0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.529 -2.328 1.526 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.025 -3.522 0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.775 -3.748 2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.183 -4.778 2.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.723 -6.065 1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.128 -5.055 -0.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.708 -4.769 0.681 1.00 0.00 H new ATOM 275 N VAL A 14 -5.544 -2.075 0.405 1.00 0.00 N ATOM 276 CA VAL A 14 -4.502 -3.008 -0.103 1.00 0.00 C ATOM 277 C VAL A 14 -3.658 -3.504 1.069 1.00 0.00 C ATOM 278 O VAL A 14 -3.188 -4.625 1.083 1.00 0.00 O ATOM 279 CB VAL A 14 -3.606 -2.281 -1.108 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.709 -1.286 -0.370 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.735 -3.301 -1.846 1.00 0.00 C ATOM 0 H VAL A 14 -5.363 -1.086 0.231 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.979 -3.855 -0.596 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.228 -1.745 -1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.072 -0.769 -1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.328 -0.559 0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.087 -1.820 0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.096 -2.784 -2.562 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.115 -3.837 -1.128 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.373 -4.010 -2.374 1.00 0.00 H new ATOM 291 N PHE A 15 -3.465 -2.673 2.050 1.00 0.00 N ATOM 292 CA PHE A 15 -2.650 -3.084 3.226 1.00 0.00 C ATOM 293 C PHE A 15 -3.307 -4.283 3.904 1.00 0.00 C ATOM 294 O PHE A 15 -2.644 -5.184 4.378 1.00 0.00 O ATOM 295 CB PHE A 15 -2.552 -1.923 4.217 1.00 0.00 C ATOM 296 CG PHE A 15 -1.179 -1.909 4.845 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.782 -2.958 5.682 1.00 0.00 C ATOM 298 CD2 PHE A 15 -0.302 -0.847 4.588 1.00 0.00 C ATOM 299 CE1 PHE A 15 0.492 -2.946 6.263 1.00 0.00 C ATOM 300 CE2 PHE A 15 0.971 -0.835 5.170 1.00 0.00 C ATOM 301 CZ PHE A 15 1.369 -1.884 6.008 1.00 0.00 C ATOM 0 H PHE A 15 -3.837 -1.724 2.090 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.648 -3.357 2.895 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.739 -0.979 3.706 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.315 -2.025 4.989 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.458 -3.777 5.880 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.608 -0.038 3.941 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.799 -3.756 6.908 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.647 -0.016 4.973 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.351 -1.874 6.457 1.00 0.00 H new ATOM 311 N LYS A 16 -4.605 -4.304 3.943 1.00 0.00 N ATOM 312 CA LYS A 16 -5.308 -5.450 4.580 1.00 0.00 C ATOM 313 C LYS A 16 -5.144 -6.681 3.694 1.00 0.00 C ATOM 314 O LYS A 16 -5.108 -7.802 4.164 1.00 0.00 O ATOM 315 CB LYS A 16 -6.797 -5.122 4.734 1.00 0.00 C ATOM 316 CG LYS A 16 -7.515 -6.307 5.382 1.00 0.00 C ATOM 317 CD LYS A 16 -9.019 -6.198 5.122 1.00 0.00 C ATOM 318 CE LYS A 16 -9.737 -5.835 6.424 1.00 0.00 C ATOM 319 NZ LYS A 16 -10.993 -6.631 6.537 1.00 0.00 N ATOM 0 H LYS A 16 -5.212 -3.578 3.562 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.883 -5.642 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.922 -4.228 5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.235 -4.906 3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.132 -7.244 4.976 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.321 -6.321 6.454 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.214 -5.440 4.363 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.401 -7.142 4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.089 -6.035 7.277 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.966 -4.770 6.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.482 -6.385 7.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.612 -6.419 5.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.762 -7.645 6.540 1.00 0.00 H new ATOM 333 N LYS A 17 -5.037 -6.475 2.415 1.00 0.00 N ATOM 334 CA LYS A 17 -4.867 -7.622 1.482 1.00 0.00 C ATOM 335 C LYS A 17 -3.471 -8.215 1.654 1.00 0.00 C ATOM 336 O LYS A 17 -3.295 -9.415 1.722 1.00 0.00 O ATOM 337 CB LYS A 17 -5.047 -7.143 0.041 1.00 0.00 C ATOM 338 CG LYS A 17 -4.705 -8.281 -0.922 1.00 0.00 C ATOM 339 CD LYS A 17 -5.077 -7.873 -2.349 1.00 0.00 C ATOM 340 CE LYS A 17 -4.686 -8.990 -3.319 1.00 0.00 C ATOM 341 NZ LYS A 17 -3.729 -8.456 -4.330 1.00 0.00 N ATOM 0 H LYS A 17 -5.060 -5.557 1.971 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.615 -8.384 1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.074 -6.814 -0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.404 -6.284 -0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.641 -8.513 -0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.244 -9.185 -0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.147 -7.678 -2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.567 -6.948 -2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.232 -9.818 -2.774 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.574 -9.384 -3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.462 -9.214 -4.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.178 -7.680 -4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.878 -8.101 -3.849 1.00 0.00 H new ATOM 355 N ILE A 18 -2.479 -7.379 1.721 1.00 0.00 N ATOM 356 CA ILE A 18 -1.086 -7.883 1.886 1.00 0.00 C ATOM 357 C ILE A 18 -0.870 -8.333 3.324 1.00 0.00 C ATOM 358 O ILE A 18 -0.064 -9.198 3.598 1.00 0.00 O ATOM 359 CB ILE A 18 -0.092 -6.774 1.538 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.330 -7.338 1.577 1.00 0.00 C ATOM 361 CG2 ILE A 18 -0.216 -5.637 2.553 1.00 0.00 C ATOM 362 CD1 ILE A 18 2.059 -6.977 0.280 1.00 0.00 C ATOM 0 H ILE A 18 -2.569 -6.364 1.669 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.929 -8.729 1.217 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.308 -6.393 0.540 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.869 -6.934 2.434 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.300 -8.421 1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.493 -4.848 2.304 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.229 -5.236 2.528 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.000 -6.016 3.552 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.072 -7.379 0.308 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.523 -7.402 -0.569 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.102 -5.893 0.176 1.00 0.00 H new ATOM 374 N GLU A 19 -1.585 -7.765 4.244 1.00 0.00 N ATOM 375 CA GLU A 19 -1.414 -8.179 5.661 1.00 0.00 C ATOM 376 C GLU A 19 -1.526 -9.697 5.740 1.00 0.00 C ATOM 377 O GLU A 19 -0.742 -10.360 6.391 1.00 0.00 O ATOM 378 CB GLU A 19 -2.504 -7.535 6.522 1.00 0.00 C ATOM 379 CG GLU A 19 -2.469 -8.142 7.926 1.00 0.00 C ATOM 380 CD GLU A 19 -2.423 -7.021 8.967 1.00 0.00 C ATOM 381 OE1 GLU A 19 -2.808 -5.913 8.631 1.00 0.00 O ATOM 382 OE2 GLU A 19 -2.004 -7.291 10.080 1.00 0.00 O ATOM 0 H GLU A 19 -2.278 -7.035 4.081 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.439 -7.858 6.028 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.350 -6.457 6.576 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.482 -7.695 6.069 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.349 -8.765 8.086 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.597 -8.788 8.033 1.00 0.00 H new ATOM 389 N LYS A 20 -2.490 -10.248 5.067 1.00 0.00 N ATOM 390 CA LYS A 20 -2.664 -11.727 5.085 1.00 0.00 C ATOM 391 C LYS A 20 -1.572 -12.371 4.237 1.00 0.00 C ATOM 392 O LYS A 20 -1.256 -13.535 4.386 1.00 0.00 O ATOM 393 CB LYS A 20 -4.037 -12.087 4.513 1.00 0.00 C ATOM 394 CG LYS A 20 -4.106 -11.662 3.044 1.00 0.00 C ATOM 395 CD LYS A 20 -4.815 -12.746 2.230 1.00 0.00 C ATOM 396 CE LYS A 20 -6.306 -12.419 2.129 1.00 0.00 C ATOM 397 NZ LYS A 20 -7.035 -13.063 3.257 1.00 0.00 N ATOM 0 H LYS A 20 -3.169 -9.739 4.502 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.594 -12.092 6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.209 -13.160 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.822 -11.590 5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.641 -10.716 2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.101 -11.499 2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.378 -12.811 1.233 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.677 -13.719 2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.455 -11.340 2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.703 -12.772 1.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.048 -12.840 3.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.903 -14.094 3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.663 -12.705 4.160 1.00 0.00 H new ATOM 411 N ALA A 21 -0.989 -11.618 3.350 1.00 0.00 N ATOM 412 CA ALA A 21 0.089 -12.176 2.489 1.00 0.00 C ATOM 413 C ALA A 21 1.450 -11.812 3.085 1.00 0.00 C ATOM 414 O ALA A 21 2.479 -12.265 2.625 1.00 0.00 O ATOM 415 CB ALA A 21 -0.026 -11.589 1.082 1.00 0.00 C ATOM 0 H ALA A 21 -1.213 -10.637 3.183 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.009 -13.260 2.437 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.764 -11.998 0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.997 -11.845 0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.074 -10.505 1.131 1.00 0.00 H new