USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ 149:sc= -1.02 (180deg=-2.86) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= -3.34! (180deg=-5.45!) USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= 0.974 (180deg=0.719) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -5.330 12.737 -3.903 1.00 0.00 N ATOM 72 CA VAL A 4 -4.258 11.836 -3.394 1.00 0.00 C ATOM 73 C VAL A 4 -4.839 10.896 -2.340 1.00 0.00 C ATOM 74 O VAL A 4 -4.403 9.772 -2.186 1.00 0.00 O ATOM 75 CB VAL A 4 -3.138 12.674 -2.775 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.165 11.758 -2.030 1.00 0.00 C ATOM 77 CG2 VAL A 4 -2.387 13.416 -3.883 1.00 0.00 C ATOM 0 HA VAL A 4 -3.855 11.248 -4.219 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.567 13.393 -2.077 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.367 12.356 -1.589 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.697 11.226 -1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.736 11.039 -2.728 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.588 14.014 -3.444 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.959 12.694 -4.579 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.078 14.069 -4.416 1.00 0.00 H new ATOM 87 N PHE A 5 -5.818 11.348 -1.613 1.00 0.00 N ATOM 88 CA PHE A 5 -6.431 10.483 -0.566 1.00 0.00 C ATOM 89 C PHE A 5 -7.035 9.245 -1.218 1.00 0.00 C ATOM 90 O PHE A 5 -7.107 8.188 -0.622 1.00 0.00 O ATOM 91 CB PHE A 5 -7.523 11.261 0.172 1.00 0.00 C ATOM 92 CG PHE A 5 -7.056 11.588 1.570 1.00 0.00 C ATOM 93 CD1 PHE A 5 -5.966 12.444 1.762 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.714 11.033 2.676 1.00 0.00 C ATOM 95 CE1 PHE A 5 -5.533 12.748 3.058 1.00 0.00 C ATOM 96 CE2 PHE A 5 -7.281 11.338 3.973 1.00 0.00 C ATOM 97 CZ PHE A 5 -6.191 12.195 4.164 1.00 0.00 C ATOM 0 H PHE A 5 -6.223 12.281 -1.697 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.664 10.179 0.146 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.758 12.178 -0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.439 10.672 0.212 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.458 12.871 0.910 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.554 10.371 2.529 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.692 13.409 3.205 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.788 10.912 4.826 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.857 12.430 5.164 1.00 0.00 H new ATOM 107 N LYS A 6 -7.460 9.360 -2.440 1.00 0.00 N ATOM 108 CA LYS A 6 -8.046 8.180 -3.127 1.00 0.00 C ATOM 109 C LYS A 6 -6.956 7.137 -3.321 1.00 0.00 C ATOM 110 O LYS A 6 -7.194 5.947 -3.253 1.00 0.00 O ATOM 111 CB LYS A 6 -8.615 8.595 -4.486 1.00 0.00 C ATOM 112 CG LYS A 6 -10.143 8.602 -4.418 1.00 0.00 C ATOM 113 CD LYS A 6 -10.709 9.288 -5.662 1.00 0.00 C ATOM 114 CE LYS A 6 -12.236 9.220 -5.633 1.00 0.00 C ATOM 115 NZ LYS A 6 -12.728 8.531 -6.859 1.00 0.00 N ATOM 0 H LYS A 6 -7.428 10.217 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.853 7.766 -2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.248 9.584 -4.759 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.278 7.905 -5.260 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.519 7.581 -4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.475 9.123 -3.520 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.381 10.327 -5.698 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.330 8.803 -6.562 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.570 8.685 -4.744 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.654 10.225 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.767 8.485 -6.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.421 9.059 -7.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.340 7.567 -6.895 1.00 0.00 H new ATOM 129 N LYS A 7 -5.753 7.576 -3.537 1.00 0.00 N ATOM 130 CA LYS A 7 -4.635 6.615 -3.708 1.00 0.00 C ATOM 131 C LYS A 7 -4.362 5.965 -2.361 1.00 0.00 C ATOM 132 O LYS A 7 -3.994 4.811 -2.268 1.00 0.00 O ATOM 133 CB LYS A 7 -3.386 7.348 -4.202 1.00 0.00 C ATOM 134 CG LYS A 7 -3.471 7.537 -5.717 1.00 0.00 C ATOM 135 CD LYS A 7 -2.108 7.980 -6.254 1.00 0.00 C ATOM 136 CE LYS A 7 -2.269 8.517 -7.676 1.00 0.00 C ATOM 137 NZ LYS A 7 -1.096 9.368 -8.022 1.00 0.00 N ATOM 0 H LYS A 7 -5.495 8.561 -3.603 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.898 5.856 -4.445 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.300 8.316 -3.708 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.492 6.779 -3.945 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.776 6.605 -6.194 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.229 8.282 -5.959 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.684 8.750 -5.609 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.413 7.141 -6.248 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.352 7.690 -8.381 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.188 9.097 -7.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.206 9.733 -8.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.036 10.164 -7.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.226 8.801 -7.963 1.00 0.00 H new ATOM 151 N ILE A 8 -4.569 6.704 -1.314 1.00 0.00 N ATOM 152 CA ILE A 8 -4.359 6.152 0.046 1.00 0.00 C ATOM 153 C ILE A 8 -5.519 5.217 0.353 1.00 0.00 C ATOM 154 O ILE A 8 -5.383 4.229 1.045 1.00 0.00 O ATOM 155 CB ILE A 8 -4.333 7.290 1.067 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.034 8.084 0.910 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.410 6.709 2.479 1.00 0.00 C ATOM 158 CD1 ILE A 8 -2.872 9.038 2.094 1.00 0.00 C ATOM 0 H ILE A 8 -4.878 7.676 -1.342 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.411 5.616 0.097 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.184 7.950 0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.184 7.404 0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.050 8.646 -0.024 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.391 7.520 3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.335 6.143 2.590 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.559 6.050 2.648 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.947 9.603 1.982 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.716 9.727 2.125 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.837 8.465 3.021 1.00 0.00 H new ATOM 170 N GLU A 9 -6.665 5.542 -0.166 1.00 0.00 N ATOM 171 CA GLU A 9 -7.868 4.696 0.073 1.00 0.00 C ATOM 172 C GLU A 9 -7.670 3.330 -0.575 1.00 0.00 C ATOM 173 O GLU A 9 -7.906 2.302 0.027 1.00 0.00 O ATOM 174 CB GLU A 9 -9.101 5.375 -0.529 1.00 0.00 C ATOM 175 CG GLU A 9 -9.651 6.407 0.458 1.00 0.00 C ATOM 176 CD GLU A 9 -10.196 7.611 -0.313 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.328 7.540 -0.761 1.00 0.00 O ATOM 178 OE2 GLU A 9 -9.471 8.585 -0.441 1.00 0.00 O ATOM 0 H GLU A 9 -6.824 6.363 -0.750 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.013 4.569 1.146 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.839 5.860 -1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.864 4.631 -0.756 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.440 5.962 1.064 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.865 6.726 1.143 1.00 0.00 H new ATOM 185 N LYS A 10 -7.236 3.313 -1.798 1.00 0.00 N ATOM 186 CA LYS A 10 -7.018 2.013 -2.496 1.00 0.00 C ATOM 187 C LYS A 10 -5.737 1.365 -1.973 1.00 0.00 C ATOM 188 O LYS A 10 -5.563 0.164 -2.045 1.00 0.00 O ATOM 189 CB LYS A 10 -6.897 2.248 -4.003 1.00 0.00 C ATOM 190 CG LYS A 10 -6.467 0.948 -4.687 1.00 0.00 C ATOM 191 CD LYS A 10 -6.504 1.128 -6.205 1.00 0.00 C ATOM 192 CE LYS A 10 -5.647 0.047 -6.865 1.00 0.00 C ATOM 193 NZ LYS A 10 -5.641 0.247 -8.342 1.00 0.00 N ATOM 0 H LYS A 10 -7.021 4.143 -2.350 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.864 1.353 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.851 2.586 -4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.169 3.035 -4.202 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.462 0.673 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.129 0.134 -4.391 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.531 1.064 -6.565 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.133 2.117 -6.474 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.629 0.089 -6.478 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.039 -0.941 -6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.058 -0.489 -8.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.614 0.186 -8.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.247 1.184 -8.564 1.00 0.00 H new ATOM 207 N LYS A 11 -4.843 2.149 -1.444 1.00 0.00 N ATOM 208 CA LYS A 11 -3.574 1.581 -0.908 1.00 0.00 C ATOM 209 C LYS A 11 -3.857 0.897 0.426 1.00 0.00 C ATOM 210 O LYS A 11 -3.181 -0.033 0.818 1.00 0.00 O ATOM 211 CB LYS A 11 -2.551 2.701 -0.706 1.00 0.00 C ATOM 212 CG LYS A 11 -1.571 2.713 -1.881 1.00 0.00 C ATOM 213 CD LYS A 11 -0.171 2.345 -1.384 1.00 0.00 C ATOM 214 CE LYS A 11 0.177 0.928 -1.843 1.00 0.00 C ATOM 215 NZ LYS A 11 1.483 0.944 -2.561 1.00 0.00 N ATOM 0 H LYS A 11 -4.935 3.161 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.171 0.855 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.058 3.663 -0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.012 2.552 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.894 2.006 -2.645 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.556 3.699 -2.345 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.562 3.054 -1.770 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.132 2.406 -0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.230 0.259 -0.984 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.605 0.544 -2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.719 -0.020 -2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.416 1.570 -3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.226 1.293 -1.922 1.00 0.00 H new ATOM 229 N TRP A 12 -4.856 1.350 1.123 1.00 0.00 N ATOM 230 CA TRP A 12 -5.194 0.729 2.433 1.00 0.00 C ATOM 231 C TRP A 12 -5.960 -0.571 2.196 1.00 0.00 C ATOM 232 O TRP A 12 -5.632 -1.607 2.738 1.00 0.00 O ATOM 233 CB TRP A 12 -6.059 1.692 3.246 1.00 0.00 C ATOM 234 CG TRP A 12 -5.180 2.576 4.072 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.282 3.924 4.144 1.00 0.00 C ATOM 236 CD2 TRP A 12 -4.071 2.204 4.941 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.307 4.400 5.001 1.00 0.00 N ATOM 238 CE2 TRP A 12 -3.537 3.379 5.519 1.00 0.00 C ATOM 239 CE3 TRP A 12 -3.485 0.971 5.281 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -2.458 3.334 6.402 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -2.399 0.922 6.170 1.00 0.00 C ATOM 242 CH2 TRP A 12 -1.887 2.101 6.730 1.00 0.00 C ATOM 0 H TRP A 12 -5.456 2.126 0.843 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.277 0.515 2.982 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.676 2.295 2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.738 1.133 3.890 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.006 4.528 3.618 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.173 5.386 5.223 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.873 0.057 4.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.067 4.245 6.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -1.956 -0.029 6.424 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.052 2.057 7.414 1.00 0.00 H new ATOM 253 N LYS A 13 -6.975 -0.519 1.384 1.00 0.00 N ATOM 254 CA LYS A 13 -7.771 -1.747 1.105 1.00 0.00 C ATOM 255 C LYS A 13 -6.850 -2.823 0.538 1.00 0.00 C ATOM 256 O LYS A 13 -7.061 -4.005 0.733 1.00 0.00 O ATOM 257 CB LYS A 13 -8.870 -1.427 0.089 1.00 0.00 C ATOM 258 CG LYS A 13 -9.656 -2.701 -0.230 1.00 0.00 C ATOM 259 CD LYS A 13 -9.654 -2.939 -1.741 1.00 0.00 C ATOM 260 CE LYS A 13 -8.879 -4.219 -2.058 1.00 0.00 C ATOM 261 NZ LYS A 13 -7.498 -3.868 -2.497 1.00 0.00 N ATOM 0 H LYS A 13 -7.290 0.322 0.900 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.228 -2.104 2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.539 -0.665 0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.431 -1.020 -0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.211 -3.553 0.283 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.680 -2.609 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.677 -3.021 -2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.199 -2.091 -2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.840 -4.861 -1.178 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.389 -4.781 -2.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.842 -4.625 -2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.480 -3.758 -3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.208 -2.975 -2.049 1.00 0.00 H new ATOM 275 N VAL A 14 -5.823 -2.422 -0.149 1.00 0.00 N ATOM 276 CA VAL A 14 -4.874 -3.417 -0.718 1.00 0.00 C ATOM 277 C VAL A 14 -3.877 -3.813 0.367 1.00 0.00 C ATOM 278 O VAL A 14 -3.414 -4.934 0.427 1.00 0.00 O ATOM 279 CB VAL A 14 -4.131 -2.806 -1.909 1.00 0.00 C ATOM 280 CG1 VAL A 14 -3.215 -1.684 -1.421 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.291 -3.886 -2.594 1.00 0.00 C ATOM 0 H VAL A 14 -5.597 -1.446 -0.343 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.419 -4.296 -1.061 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.854 -2.402 -2.617 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.687 -1.250 -2.270 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.812 -0.914 -0.933 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.492 -2.087 -0.712 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.762 -3.452 -3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.569 -4.290 -1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.943 -4.686 -2.944 1.00 0.00 H new ATOM 291 N PHE A 15 -3.551 -2.894 1.228 1.00 0.00 N ATOM 292 CA PHE A 15 -2.588 -3.199 2.323 1.00 0.00 C ATOM 293 C PHE A 15 -3.175 -4.281 3.226 1.00 0.00 C ATOM 294 O PHE A 15 -2.475 -5.140 3.724 1.00 0.00 O ATOM 295 CB PHE A 15 -2.331 -1.933 3.142 1.00 0.00 C ATOM 296 CG PHE A 15 -0.870 -1.863 3.517 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.414 -2.514 4.670 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.026 -1.151 2.713 1.00 0.00 C ATOM 299 CE1 PHE A 15 0.941 -2.450 5.019 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.380 -1.087 3.061 1.00 0.00 C ATOM 301 CZ PHE A 15 1.838 -1.737 4.214 1.00 0.00 C ATOM 0 H PHE A 15 -3.911 -1.940 1.222 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.649 -3.551 1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.612 -1.051 2.566 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.948 -1.937 4.040 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.106 -3.065 5.289 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.327 -0.651 1.823 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.294 -2.950 5.909 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.072 -0.536 2.441 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.883 -1.688 4.482 1.00 0.00 H new ATOM 311 N LYS A 16 -4.458 -4.245 3.436 1.00 0.00 N ATOM 312 CA LYS A 16 -5.105 -5.267 4.304 1.00 0.00 C ATOM 313 C LYS A 16 -4.928 -6.647 3.674 1.00 0.00 C ATOM 314 O LYS A 16 -4.833 -7.647 4.356 1.00 0.00 O ATOM 315 CB LYS A 16 -6.596 -4.953 4.444 1.00 0.00 C ATOM 316 CG LYS A 16 -7.251 -5.983 5.366 1.00 0.00 C ATOM 317 CD LYS A 16 -7.717 -7.184 4.542 1.00 0.00 C ATOM 318 CE LYS A 16 -9.239 -7.144 4.395 1.00 0.00 C ATOM 319 NZ LYS A 16 -9.629 -7.756 3.093 1.00 0.00 N ATOM 0 H LYS A 16 -5.091 -3.549 3.042 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.642 -5.254 5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.731 -3.950 4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.075 -4.969 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.543 -6.305 6.129 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.098 -5.535 5.886 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.246 -7.169 3.559 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.412 -8.111 5.027 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.709 -7.683 5.218 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.593 -6.114 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.664 -7.729 2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.192 -7.223 2.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.304 -8.743 3.062 1.00 0.00 H new ATOM 333 N LYS A 17 -4.881 -6.702 2.375 1.00 0.00 N ATOM 334 CA LYS A 17 -4.706 -8.012 1.689 1.00 0.00 C ATOM 335 C LYS A 17 -3.290 -8.521 1.933 1.00 0.00 C ATOM 336 O LYS A 17 -3.074 -9.675 2.243 1.00 0.00 O ATOM 337 CB LYS A 17 -4.934 -7.839 0.185 1.00 0.00 C ATOM 338 CG LYS A 17 -6.181 -6.985 -0.049 1.00 0.00 C ATOM 339 CD LYS A 17 -7.060 -7.651 -1.111 1.00 0.00 C ATOM 340 CE LYS A 17 -6.337 -7.631 -2.459 1.00 0.00 C ATOM 341 NZ LYS A 17 -5.296 -8.697 -2.479 1.00 0.00 N ATOM 0 H LYS A 17 -4.956 -5.895 1.756 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.427 -8.729 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.065 -7.366 -0.273 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.053 -8.813 -0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.738 -6.872 0.881 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.895 -5.984 -0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.283 -8.678 -0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.013 -7.128 -1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.050 -7.788 -3.269 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.878 -6.656 -2.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.153 -9.024 -3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.402 -8.317 -2.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.605 -9.495 -1.888 1.00 0.00 H new ATOM 355 N ILE A 18 -2.325 -7.663 1.793 1.00 0.00 N ATOM 356 CA ILE A 18 -0.912 -8.080 2.014 1.00 0.00 C ATOM 357 C ILE A 18 -0.651 -8.221 3.507 1.00 0.00 C ATOM 358 O ILE A 18 0.185 -8.994 3.930 1.00 0.00 O ATOM 359 CB ILE A 18 0.034 -7.034 1.421 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.465 -7.578 1.430 1.00 0.00 C ATOM 361 CG2 ILE A 18 -0.028 -5.755 2.259 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.827 -8.086 0.034 1.00 0.00 C ATOM 0 H ILE A 18 -2.452 -6.685 1.534 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.737 -9.038 1.525 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.266 -6.813 0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.160 -6.796 1.736 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.554 -8.386 2.157 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.646 -5.010 1.836 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.046 -5.367 2.255 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.272 -5.976 3.283 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.846 -8.473 0.041 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.139 -8.881 -0.254 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.755 -7.267 -0.681 1.00 0.00 H new ATOM 374 N GLU A 19 -1.362 -7.492 4.312 1.00 0.00 N ATOM 375 CA GLU A 19 -1.151 -7.605 5.777 1.00 0.00 C ATOM 376 C GLU A 19 -1.313 -9.067 6.174 1.00 0.00 C ATOM 377 O GLU A 19 -0.551 -9.605 6.954 1.00 0.00 O ATOM 378 CB GLU A 19 -2.183 -6.749 6.515 1.00 0.00 C ATOM 379 CG GLU A 19 -1.534 -6.117 7.749 1.00 0.00 C ATOM 380 CD GLU A 19 -1.475 -4.598 7.573 1.00 0.00 C ATOM 381 OE1 GLU A 19 -2.528 -3.981 7.565 1.00 0.00 O ATOM 382 OE2 GLU A 19 -0.379 -4.078 7.450 1.00 0.00 O ATOM 0 H GLU A 19 -2.077 -6.825 4.022 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.153 -7.254 6.041 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.566 -5.971 5.854 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.034 -7.362 6.812 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.105 -6.368 8.643 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.530 -6.517 7.890 1.00 0.00 H new ATOM 389 N LYS A 20 -2.293 -9.717 5.622 1.00 0.00 N ATOM 390 CA LYS A 20 -2.517 -11.153 5.943 1.00 0.00 C ATOM 391 C LYS A 20 -1.450 -11.987 5.239 1.00 0.00 C ATOM 392 O LYS A 20 -1.152 -13.098 5.630 1.00 0.00 O ATOM 393 CB LYS A 20 -3.905 -11.577 5.460 1.00 0.00 C ATOM 394 CG LYS A 20 -4.134 -13.050 5.802 1.00 0.00 C ATOM 395 CD LYS A 20 -4.290 -13.205 7.317 1.00 0.00 C ATOM 396 CE LYS A 20 -3.632 -14.510 7.766 1.00 0.00 C ATOM 397 NZ LYS A 20 -2.150 -14.382 7.664 1.00 0.00 N ATOM 0 H LYS A 20 -2.954 -9.315 4.958 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.454 -11.306 7.020 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.670 -10.960 5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.990 -11.425 4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.026 -13.418 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.296 -13.651 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.831 -12.359 7.829 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.346 -13.206 7.586 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.918 -14.739 8.793 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.980 -15.337 7.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.749 -15.270 7.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.913 -13.604 7.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.753 -14.182 8.604 1.00 0.00 H new ATOM 411 N ALA A 21 -0.865 -11.449 4.209 1.00 0.00 N ATOM 412 CA ALA A 21 0.194 -12.194 3.478 1.00 0.00 C ATOM 413 C ALA A 21 1.562 -11.751 4.000 1.00 0.00 C ATOM 414 O ALA A 21 2.582 -12.315 3.656 1.00 0.00 O ATOM 415 CB ALA A 21 0.094 -11.890 1.982 1.00 0.00 C ATOM 0 H ALA A 21 -1.075 -10.522 3.840 1.00 0.00 H new ATOM 0 HA ALA A 21 0.068 -13.265 3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.871 -12.436 1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.885 -12.196 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.225 -10.820 1.819 1.00 0.00 H new