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+ 152:sc= 0.126 (180deg=-1.02) 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 -5.440 12.421 -5.161 1.00 0.00 N ATOM 72 CA VAL A 4 -4.372 11.650 -4.466 1.00 0.00 C ATOM 73 C VAL A 4 -4.984 10.854 -3.315 1.00 0.00 C ATOM 74 O VAL A 4 -4.526 9.783 -2.971 1.00 0.00 O ATOM 75 CB VAL A 4 -3.318 12.614 -3.919 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.135 11.817 -3.365 1.00 0.00 C ATOM 77 CG2 VAL A 4 -2.831 13.529 -5.044 1.00 0.00 C ATOM 0 HA VAL A 4 -3.903 10.964 -5.171 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.756 13.216 -3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.384 12.504 -2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.480 11.164 -2.564 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.697 11.215 -4.161 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.080 14.216 -4.655 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.394 12.926 -5.840 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.672 14.098 -5.440 1.00 0.00 H new ATOM 87 N PHE A 5 -6.018 11.373 -2.720 1.00 0.00 N ATOM 88 CA PHE A 5 -6.668 10.653 -1.588 1.00 0.00 C ATOM 89 C PHE A 5 -7.138 9.282 -2.060 1.00 0.00 C ATOM 90 O PHE A 5 -7.207 8.341 -1.296 1.00 0.00 O ATOM 91 CB PHE A 5 -7.865 11.462 -1.084 1.00 0.00 C ATOM 92 CG PHE A 5 -7.876 11.456 0.426 1.00 0.00 C ATOM 93 CD1 PHE A 5 -8.425 10.370 1.116 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.338 12.537 1.134 1.00 0.00 C ATOM 95 CE1 PHE A 5 -8.437 10.364 2.517 1.00 0.00 C ATOM 96 CE2 PHE A 5 -7.349 12.532 2.535 1.00 0.00 C ATOM 97 CZ PHE A 5 -7.898 11.445 3.226 1.00 0.00 C ATOM 0 H PHE A 5 -6.444 12.266 -2.967 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.950 10.530 -0.777 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.807 12.486 -1.454 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.793 11.036 -1.467 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.840 9.536 0.569 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.914 13.375 0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.862 9.526 3.050 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.934 13.366 3.082 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.906 11.440 4.306 1.00 0.00 H new ATOM 107 N LYS A 6 -7.455 9.159 -3.315 1.00 0.00 N ATOM 108 CA LYS A 6 -7.912 7.842 -3.830 1.00 0.00 C ATOM 109 C LYS A 6 -6.806 6.820 -3.613 1.00 0.00 C ATOM 110 O LYS A 6 -7.053 5.674 -3.293 1.00 0.00 O ATOM 111 CB LYS A 6 -8.237 7.950 -5.322 1.00 0.00 C ATOM 112 CG LYS A 6 -9.736 7.736 -5.536 1.00 0.00 C ATOM 113 CD LYS A 6 -10.180 8.463 -6.807 1.00 0.00 C ATOM 114 CE LYS A 6 -10.472 9.929 -6.481 1.00 0.00 C ATOM 115 NZ LYS A 6 -11.623 10.400 -7.301 1.00 0.00 N ATOM 0 H LYS A 6 -7.418 9.910 -4.005 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.811 7.530 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.941 8.929 -5.699 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.669 7.208 -5.883 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.954 6.671 -5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.294 8.110 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.402 8.397 -7.567 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.070 7.987 -7.219 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.698 10.039 -5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.593 10.540 -6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.822 11.397 -7.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.390 10.309 -8.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.461 9.824 -7.086 1.00 0.00 H new ATOM 129 N LYS A 7 -5.586 7.234 -3.764 1.00 0.00 N ATOM 130 CA LYS A 7 -4.455 6.297 -3.544 1.00 0.00 C ATOM 131 C LYS A 7 -4.379 5.985 -2.059 1.00 0.00 C ATOM 132 O LYS A 7 -4.012 4.900 -1.651 1.00 0.00 O ATOM 133 CB LYS A 7 -3.147 6.935 -4.015 1.00 0.00 C ATOM 134 CG LYS A 7 -3.345 7.546 -5.403 1.00 0.00 C ATOM 135 CD LYS A 7 -2.030 7.486 -6.182 1.00 0.00 C ATOM 136 CE LYS A 7 -2.227 8.105 -7.566 1.00 0.00 C ATOM 137 NZ LYS A 7 -1.002 7.891 -8.385 1.00 0.00 N ATOM 0 H LYS A 7 -5.320 8.182 -4.031 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.611 5.380 -4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.831 7.704 -3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.356 6.186 -4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.123 7.006 -5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.679 8.580 -5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.250 8.021 -5.641 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.699 6.452 -6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.089 7.655 -8.058 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.434 9.171 -7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.136 8.312 -9.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.189 8.340 -7.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.824 6.871 -8.484 1.00 0.00 H new ATOM 151 N ILE A 8 -4.748 6.929 -1.249 1.00 0.00 N ATOM 152 CA ILE A 8 -4.730 6.705 0.218 1.00 0.00 C ATOM 153 C ILE A 8 -5.903 5.799 0.565 1.00 0.00 C ATOM 154 O ILE A 8 -5.841 4.988 1.468 1.00 0.00 O ATOM 155 CB ILE A 8 -4.875 8.043 0.945 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.559 8.818 0.846 1.00 0.00 C ATOM 157 CG2 ILE A 8 -5.213 7.792 2.416 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.593 10.006 1.811 1.00 0.00 C ATOM 0 H ILE A 8 -5.064 7.854 -1.541 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.791 6.244 0.523 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.675 8.623 0.486 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.721 8.164 1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.407 9.169 -0.175 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.316 8.746 2.933 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.150 7.239 2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.414 7.213 2.879 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.656 10.558 1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.422 10.663 1.550 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.725 9.643 2.830 1.00 0.00 H new ATOM 170 N GLU A 9 -6.970 5.942 -0.160 1.00 0.00 N ATOM 171 CA GLU A 9 -8.172 5.100 0.097 1.00 0.00 C ATOM 172 C GLU A 9 -7.850 3.646 -0.237 1.00 0.00 C ATOM 173 O GLU A 9 -8.143 2.741 0.518 1.00 0.00 O ATOM 174 CB GLU A 9 -9.333 5.582 -0.775 1.00 0.00 C ATOM 175 CG GLU A 9 -10.094 6.691 -0.046 1.00 0.00 C ATOM 176 CD GLU A 9 -11.450 6.909 -0.720 1.00 0.00 C ATOM 177 OE1 GLU A 9 -12.342 6.109 -0.485 1.00 0.00 O ATOM 178 OE2 GLU A 9 -11.574 7.872 -1.458 1.00 0.00 O ATOM 0 H GLU A 9 -7.066 6.609 -0.926 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.455 5.179 1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.956 5.952 -1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.004 4.752 -0.997 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.236 6.422 1.001 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.515 7.615 -0.062 1.00 0.00 H new ATOM 185 N LYS A 10 -7.249 3.424 -1.365 1.00 0.00 N ATOM 186 CA LYS A 10 -6.897 2.033 -1.766 1.00 0.00 C ATOM 187 C LYS A 10 -5.614 1.609 -1.051 1.00 0.00 C ATOM 188 O LYS A 10 -5.301 0.439 -0.956 1.00 0.00 O ATOM 189 CB LYS A 10 -6.682 1.976 -3.280 1.00 0.00 C ATOM 190 CG LYS A 10 -8.000 1.620 -3.971 1.00 0.00 C ATOM 191 CD LYS A 10 -8.214 2.546 -5.170 1.00 0.00 C ATOM 192 CE LYS A 10 -9.669 2.454 -5.633 1.00 0.00 C ATOM 193 NZ LYS A 10 -9.809 1.337 -6.610 1.00 0.00 N ATOM 0 H LYS A 10 -6.983 4.147 -2.033 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.707 1.358 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.317 2.937 -3.642 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.921 1.234 -3.522 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.982 0.581 -4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.829 1.718 -3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.972 3.573 -4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.544 2.266 -5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.324 2.288 -4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.976 3.394 -6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.798 1.274 -6.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.195 1.514 -7.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.532 0.443 -6.157 1.00 0.00 H new ATOM 207 N LYS A 11 -4.871 2.553 -0.547 1.00 0.00 N ATOM 208 CA LYS A 11 -3.607 2.209 0.164 1.00 0.00 C ATOM 209 C LYS A 11 -3.934 1.416 1.427 1.00 0.00 C ATOM 210 O LYS A 11 -3.151 0.611 1.890 1.00 0.00 O ATOM 211 CB LYS A 11 -2.867 3.494 0.542 1.00 0.00 C ATOM 212 CG LYS A 11 -1.703 3.717 -0.425 1.00 0.00 C ATOM 213 CD LYS A 11 -0.897 4.940 0.017 1.00 0.00 C ATOM 214 CE LYS A 11 0.488 4.495 0.489 1.00 0.00 C ATOM 215 NZ LYS A 11 1.180 5.637 1.149 1.00 0.00 N ATOM 0 H LYS A 11 -5.084 3.549 -0.596 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.975 1.607 -0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.550 4.343 0.507 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.496 3.425 1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.062 2.836 -0.448 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.080 3.864 -1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.802 5.644 -0.809 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.417 5.460 0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.396 3.661 1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.076 4.140 -0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.122 5.334 1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.280 6.420 0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.622 5.955 1.967 1.00 0.00 H new ATOM 229 N TRP A 12 -5.086 1.640 1.989 1.00 0.00 N ATOM 230 CA TRP A 12 -5.470 0.900 3.222 1.00 0.00 C ATOM 231 C TRP A 12 -6.075 -0.447 2.839 1.00 0.00 C ATOM 232 O TRP A 12 -5.607 -1.492 3.246 1.00 0.00 O ATOM 233 CB TRP A 12 -6.496 1.716 4.010 1.00 0.00 C ATOM 234 CG TRP A 12 -5.943 2.045 5.359 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.402 1.148 6.216 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.867 3.341 6.021 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.999 1.811 7.361 1.00 0.00 N ATOM 238 CE2 TRP A 12 -5.264 3.164 7.289 1.00 0.00 C ATOM 239 CE3 TRP A 12 -6.259 4.639 5.647 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -5.057 4.238 8.155 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -6.051 5.722 6.517 1.00 0.00 C ATOM 242 CH2 TRP A 12 -5.452 5.521 7.769 1.00 0.00 C ATOM 0 H TRP A 12 -5.780 2.305 1.648 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.586 0.739 3.839 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.739 2.632 3.472 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.423 1.152 4.113 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.301 0.088 6.035 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.560 1.356 8.161 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.723 4.804 4.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -4.594 4.078 9.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.354 6.715 6.220 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.296 6.357 8.434 1.00 0.00 H new ATOM 253 N LYS A 13 -7.109 -0.425 2.055 1.00 0.00 N ATOM 254 CA LYS A 13 -7.758 -1.698 1.633 1.00 0.00 C ATOM 255 C LYS A 13 -6.737 -2.572 0.906 1.00 0.00 C ATOM 256 O LYS A 13 -6.868 -3.778 0.843 1.00 0.00 O ATOM 257 CB LYS A 13 -8.929 -1.392 0.698 1.00 0.00 C ATOM 258 CG LYS A 13 -9.535 -2.701 0.191 1.00 0.00 C ATOM 259 CD LYS A 13 -10.239 -3.418 1.345 1.00 0.00 C ATOM 260 CE LYS A 13 -9.630 -4.811 1.528 1.00 0.00 C ATOM 261 NZ LYS A 13 -8.730 -4.807 2.716 1.00 0.00 N ATOM 0 H LYS A 13 -7.538 0.423 1.684 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.128 -2.226 2.512 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.685 -0.809 1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.588 -0.787 -0.143 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.244 -2.499 -0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.755 -3.338 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.135 -2.840 2.264 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.306 -3.500 1.139 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.420 -5.551 1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.072 -5.096 0.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.694 -5.761 3.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.774 -4.519 2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.093 -4.138 3.425 1.00 0.00 H new ATOM 275 N VAL A 14 -5.720 -1.971 0.359 1.00 0.00 N ATOM 276 CA VAL A 14 -4.685 -2.763 -0.361 1.00 0.00 C ATOM 277 C VAL A 14 -3.641 -3.256 0.639 1.00 0.00 C ATOM 278 O VAL A 14 -3.085 -4.327 0.499 1.00 0.00 O ATOM 279 CB VAL A 14 -4.011 -1.888 -1.421 1.00 0.00 C ATOM 280 CG1 VAL A 14 -3.097 -0.869 -0.738 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.180 -2.771 -2.355 1.00 0.00 C ATOM 0 H VAL A 14 -5.560 -0.964 0.379 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.154 -3.617 -0.849 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.773 -1.363 -1.997 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.618 -0.246 -1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.687 -0.240 -0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.334 -1.393 -0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.699 -2.150 -3.111 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.418 -3.295 -1.778 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.830 -3.498 -2.843 1.00 0.00 H new ATOM 291 N PHE A 15 -3.378 -2.479 1.648 1.00 0.00 N ATOM 292 CA PHE A 15 -2.373 -2.893 2.667 1.00 0.00 C ATOM 293 C PHE A 15 -2.899 -4.101 3.437 1.00 0.00 C ATOM 294 O PHE A 15 -2.159 -4.995 3.798 1.00 0.00 O ATOM 295 CB PHE A 15 -2.121 -1.737 3.637 1.00 0.00 C ATOM 296 CG PHE A 15 -0.651 -1.390 3.637 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.023 -1.002 2.448 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.083 -1.457 4.827 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.340 -0.681 2.449 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.446 -1.135 4.828 1.00 0.00 C ATOM 301 CZ PHE A 15 2.074 -0.748 3.639 1.00 0.00 C ATOM 0 H PHE A 15 -3.815 -1.573 1.814 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.439 -3.157 2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.711 -0.868 3.345 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.440 -2.015 4.642 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.589 -0.950 1.530 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.402 -1.757 5.744 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.825 -0.382 1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.012 -1.185 5.746 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.125 -0.501 3.639 1.00 0.00 H new ATOM 311 N LYS A 16 -4.173 -4.132 3.687 1.00 0.00 N ATOM 312 CA LYS A 16 -4.762 -5.280 4.432 1.00 0.00 C ATOM 313 C LYS A 16 -4.571 -6.561 3.620 1.00 0.00 C ATOM 314 O LYS A 16 -4.566 -7.652 4.153 1.00 0.00 O ATOM 315 CB LYS A 16 -6.256 -5.033 4.655 1.00 0.00 C ATOM 316 CG LYS A 16 -6.570 -5.121 6.149 1.00 0.00 C ATOM 317 CD LYS A 16 -5.940 -3.931 6.875 1.00 0.00 C ATOM 318 CE LYS A 16 -6.550 -3.802 8.271 1.00 0.00 C ATOM 319 NZ LYS A 16 -5.493 -4.023 9.298 1.00 0.00 N ATOM 0 H LYS A 16 -4.838 -3.410 3.408 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.265 -5.382 5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.534 -4.052 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.843 -5.769 4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.649 -5.126 6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.185 -6.055 6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.861 -4.067 6.949 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.107 -3.015 6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.993 -2.814 8.396 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.352 -4.529 8.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.908 -3.935 10.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.090 -4.975 9.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.742 -3.313 9.181 1.00 0.00 H new ATOM 333 N LYS A 17 -4.414 -6.433 2.334 1.00 0.00 N ATOM 334 CA LYS A 17 -4.221 -7.639 1.481 1.00 0.00 C ATOM 335 C LYS A 17 -2.872 -8.278 1.799 1.00 0.00 C ATOM 336 O LYS A 17 -2.721 -9.483 1.782 1.00 0.00 O ATOM 337 CB LYS A 17 -4.262 -7.235 0.006 1.00 0.00 C ATOM 338 CG LYS A 17 -3.883 -8.435 -0.863 1.00 0.00 C ATOM 339 CD LYS A 17 -4.873 -8.560 -2.023 1.00 0.00 C ATOM 340 CE LYS A 17 -5.115 -10.038 -2.331 1.00 0.00 C ATOM 341 NZ LYS A 17 -5.057 -10.255 -3.804 1.00 0.00 N ATOM 0 H LYS A 17 -4.411 -5.544 1.834 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.017 -8.356 1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.259 -6.882 -0.258 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.574 -6.410 -0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.870 -8.314 -1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.890 -9.347 -0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.814 -8.072 -1.766 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.482 -8.053 -2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.365 -10.652 -1.833 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.087 -10.346 -1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.222 -11.260 -4.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.789 -9.680 -4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.120 -9.976 -4.159 1.00 0.00 H new ATOM 355 N ILE A 18 -1.892 -7.475 2.091 1.00 0.00 N ATOM 356 CA ILE A 18 -0.544 -8.025 2.414 1.00 0.00 C ATOM 357 C ILE A 18 -0.586 -8.707 3.772 1.00 0.00 C ATOM 358 O ILE A 18 0.029 -9.732 3.981 1.00 0.00 O ATOM 359 CB ILE A 18 0.479 -6.890 2.441 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.688 -6.358 1.021 1.00 0.00 C ATOM 361 CG2 ILE A 18 1.807 -7.412 2.993 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.475 -7.384 0.201 1.00 0.00 C ATOM 0 H ILE A 18 -1.963 -6.458 2.121 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.257 -8.751 1.653 1.00 0.00 H new ATOM 0 HB ILE A 18 0.113 -6.086 3.079 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.275 -6.162 0.550 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.227 -5.411 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.536 -6.602 3.012 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.657 -7.790 4.005 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.175 -8.217 2.356 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.624 -7.005 -0.810 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.444 -7.558 0.669 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.919 -8.320 0.159 1.00 0.00 H new ATOM 374 N GLU A 19 -1.309 -8.154 4.694 1.00 0.00 N ATOM 375 CA GLU A 19 -1.392 -8.784 6.036 1.00 0.00 C ATOM 376 C GLU A 19 -1.718 -10.263 5.861 1.00 0.00 C ATOM 377 O GLU A 19 -1.173 -11.120 6.527 1.00 0.00 O ATOM 378 CB GLU A 19 -2.488 -8.106 6.860 1.00 0.00 C ATOM 379 CG GLU A 19 -1.977 -7.851 8.279 1.00 0.00 C ATOM 380 CD GLU A 19 -2.972 -8.420 9.291 1.00 0.00 C ATOM 381 OE1 GLU A 19 -3.357 -9.568 9.134 1.00 0.00 O ATOM 382 OE2 GLU A 19 -3.334 -7.700 10.207 1.00 0.00 O ATOM 0 H GLU A 19 -1.846 -7.295 4.580 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.441 -8.672 6.558 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.779 -7.165 6.393 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.377 -8.736 6.890 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.000 -8.315 8.414 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.847 -6.781 8.443 1.00 0.00 H new ATOM 389 N LYS A 20 -2.596 -10.565 4.951 1.00 0.00 N ATOM 390 CA LYS A 20 -2.962 -11.987 4.708 1.00 0.00 C ATOM 391 C LYS A 20 -1.788 -12.695 4.037 1.00 0.00 C ATOM 392 O LYS A 20 -1.629 -13.895 4.138 1.00 0.00 O ATOM 393 CB LYS A 20 -4.190 -12.053 3.796 1.00 0.00 C ATOM 394 CG LYS A 20 -5.400 -12.530 4.603 1.00 0.00 C ATOM 395 CD LYS A 20 -6.490 -13.019 3.647 1.00 0.00 C ATOM 396 CE LYS A 20 -7.471 -13.913 4.408 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.058 -14.913 3.472 1.00 0.00 N ATOM 0 H LYS A 20 -3.079 -9.887 4.362 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.193 -12.474 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.390 -11.072 3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.003 -12.733 2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.106 -13.334 5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.781 -11.717 5.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.017 -12.169 3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.043 -13.572 2.821 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.959 -14.421 5.225 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.261 -13.308 4.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.725 -15.522 3.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.560 -14.419 2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.299 -15.497 3.067 1.00 0.00 H new ATOM 411 N ALA A 21 -0.960 -11.953 3.360 1.00 0.00 N ATOM 412 CA ALA A 21 0.215 -12.570 2.686 1.00 0.00 C ATOM 413 C ALA A 21 1.449 -12.406 3.576 1.00 0.00 C ATOM 414 O ALA A 21 2.499 -12.952 3.305 1.00 0.00 O ATOM 415 CB ALA A 21 0.457 -11.878 1.344 1.00 0.00 C ATOM 0 H ALA A 21 -1.046 -10.943 3.244 1.00 0.00 H new ATOM 0 HA ALA A 21 0.024 -13.630 2.515 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.318 -12.330 0.851 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.424 -11.991 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.650 -10.818 1.511 1.00 0.00 H new