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+ -120:sc= -1.12 (180deg=-5.98!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -148:sc= -0.242 (180deg=-1.28!) USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= -0.223 (180deg=-1.59!) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -5.696 12.512 -5.128 1.00 0.00 N ATOM 72 CA VAL A 4 -4.532 11.780 -4.554 1.00 0.00 C ATOM 73 C VAL A 4 -4.981 10.991 -3.325 1.00 0.00 C ATOM 74 O VAL A 4 -4.457 9.937 -3.023 1.00 0.00 O ATOM 75 CB VAL A 4 -3.445 12.779 -4.156 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.773 13.329 -5.415 1.00 0.00 C ATOM 77 CG2 VAL A 4 -4.075 13.932 -3.371 1.00 0.00 C ATOM 0 HA VAL A 4 -4.133 11.091 -5.299 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.702 12.279 -3.535 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.998 14.041 -5.132 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.325 12.509 -5.976 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.517 13.829 -6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.301 14.645 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.818 14.432 -3.992 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.556 13.542 -2.474 1.00 0.00 H new ATOM 87 N PHE A 5 -5.948 11.494 -2.615 1.00 0.00 N ATOM 88 CA PHE A 5 -6.440 10.779 -1.403 1.00 0.00 C ATOM 89 C PHE A 5 -7.007 9.426 -1.812 1.00 0.00 C ATOM 90 O PHE A 5 -6.992 8.477 -1.051 1.00 0.00 O ATOM 91 CB PHE A 5 -7.532 11.608 -0.724 1.00 0.00 C ATOM 92 CG PHE A 5 -7.673 11.171 0.714 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.673 11.486 1.642 1.00 0.00 C ATOM 94 CD2 PHE A 5 -8.804 10.454 1.121 1.00 0.00 C ATOM 95 CE1 PHE A 5 -6.803 11.082 2.976 1.00 0.00 C ATOM 96 CE2 PHE A 5 -8.934 10.049 2.455 1.00 0.00 C ATOM 97 CZ PHE A 5 -7.934 10.364 3.382 1.00 0.00 C ATOM 0 H PHE A 5 -6.422 12.373 -2.821 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.614 10.634 -0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.281 12.668 -0.770 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.479 11.481 -1.249 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.801 12.041 1.329 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.577 10.213 0.406 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.031 11.324 3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.806 9.494 2.768 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.035 10.053 4.411 1.00 0.00 H new ATOM 107 N LYS A 6 -7.506 9.325 -3.007 1.00 0.00 N ATOM 108 CA LYS A 6 -8.071 8.029 -3.463 1.00 0.00 C ATOM 109 C LYS A 6 -6.974 6.974 -3.442 1.00 0.00 C ATOM 110 O LYS A 6 -7.208 5.821 -3.139 1.00 0.00 O ATOM 111 CB LYS A 6 -8.625 8.174 -4.880 1.00 0.00 C ATOM 112 CG LYS A 6 -9.823 9.126 -4.864 1.00 0.00 C ATOM 113 CD LYS A 6 -10.902 8.601 -5.813 1.00 0.00 C ATOM 114 CE LYS A 6 -12.275 8.745 -5.154 1.00 0.00 C ATOM 115 NZ LYS A 6 -13.091 7.529 -5.437 1.00 0.00 N ATOM 0 H LYS A 6 -7.548 10.083 -3.688 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.881 7.728 -2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.852 8.556 -5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.926 7.200 -5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.222 9.209 -3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.511 10.125 -5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.877 9.155 -6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.711 7.556 -6.055 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.162 8.878 -4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.781 9.633 -5.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.025 7.626 -4.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.209 7.422 -6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.609 6.691 -5.054 1.00 0.00 H new ATOM 129 N LYS A 7 -5.774 7.364 -3.748 1.00 0.00 N ATOM 130 CA LYS A 7 -4.657 6.386 -3.728 1.00 0.00 C ATOM 131 C LYS A 7 -4.388 5.995 -2.284 1.00 0.00 C ATOM 132 O LYS A 7 -4.027 4.875 -1.982 1.00 0.00 O ATOM 133 CB LYS A 7 -3.403 7.009 -4.346 1.00 0.00 C ATOM 134 CG LYS A 7 -2.504 5.904 -4.904 1.00 0.00 C ATOM 135 CD LYS A 7 -1.110 6.470 -5.181 1.00 0.00 C ATOM 136 CE LYS A 7 -1.037 6.958 -6.629 1.00 0.00 C ATOM 137 NZ LYS A 7 0.019 6.199 -7.356 1.00 0.00 N ATOM 0 H LYS A 7 -5.517 8.316 -4.011 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.923 5.503 -4.310 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.682 7.701 -5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.864 7.587 -3.595 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.439 5.080 -4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.933 5.500 -5.821 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.897 7.292 -4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.354 5.705 -5.005 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.001 6.821 -7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.815 8.025 -6.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.069 6.530 -8.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.937 6.351 -6.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.211 5.185 -7.343 1.00 0.00 H new ATOM 151 N ILE A 8 -4.595 6.910 -1.388 1.00 0.00 N ATOM 152 CA ILE A 8 -4.392 6.601 0.049 1.00 0.00 C ATOM 153 C ILE A 8 -5.567 5.747 0.501 1.00 0.00 C ATOM 154 O ILE A 8 -5.443 4.870 1.333 1.00 0.00 O ATOM 155 CB ILE A 8 -4.349 7.900 0.856 1.00 0.00 C ATOM 156 CG1 ILE A 8 -2.995 8.583 0.648 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.544 7.590 2.342 1.00 0.00 C ATOM 158 CD1 ILE A 8 -1.909 7.813 1.404 1.00 0.00 C ATOM 0 H ILE A 8 -4.897 7.863 -1.589 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.452 6.072 0.203 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.147 8.562 0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.755 8.621 -0.415 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.038 9.613 1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.513 8.517 2.914 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.509 7.105 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.749 6.927 2.683 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.946 8.301 1.254 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.147 7.798 2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.860 6.791 1.029 1.00 0.00 H new ATOM 170 N GLU A 9 -6.708 6.008 -0.062 1.00 0.00 N ATOM 171 CA GLU A 9 -7.923 5.225 0.301 1.00 0.00 C ATOM 172 C GLU A 9 -7.757 3.787 -0.182 1.00 0.00 C ATOM 173 O GLU A 9 -8.160 2.846 0.473 1.00 0.00 O ATOM 174 CB GLU A 9 -9.153 5.852 -0.361 1.00 0.00 C ATOM 175 CG GLU A 9 -10.371 4.954 -0.134 1.00 0.00 C ATOM 176 CD GLU A 9 -11.579 5.816 0.236 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.473 6.571 1.189 1.00 0.00 O ATOM 178 OE2 GLU A 9 -12.589 5.707 -0.438 1.00 0.00 O ATOM 0 H GLU A 9 -6.856 6.734 -0.763 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.055 5.233 1.383 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.337 6.843 0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.978 5.981 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.584 4.378 -1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.165 4.238 0.661 1.00 0.00 H new ATOM 185 N LYS A 10 -7.164 3.617 -1.325 1.00 0.00 N ATOM 186 CA LYS A 10 -6.963 2.244 -1.870 1.00 0.00 C ATOM 187 C LYS A 10 -5.696 1.637 -1.266 1.00 0.00 C ATOM 188 O LYS A 10 -5.510 0.437 -1.265 1.00 0.00 O ATOM 189 CB LYS A 10 -6.822 2.312 -3.392 1.00 0.00 C ATOM 190 CG LYS A 10 -7.010 0.915 -3.987 1.00 0.00 C ATOM 191 CD LYS A 10 -8.288 0.887 -4.829 1.00 0.00 C ATOM 192 CE LYS A 10 -7.970 1.345 -6.254 1.00 0.00 C ATOM 193 NZ LYS A 10 -9.167 2.013 -6.840 1.00 0.00 N ATOM 0 H LYS A 10 -6.807 4.371 -1.911 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.821 1.623 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.562 2.997 -3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.840 2.703 -3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.150 0.652 -4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.070 0.174 -3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.705 -0.120 -4.844 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.042 1.537 -4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.124 2.032 -6.246 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.681 0.491 -6.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.951 2.324 -7.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.963 1.344 -6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.423 2.838 -6.260 1.00 0.00 H new ATOM 207 N LYS A 11 -4.826 2.458 -0.748 1.00 0.00 N ATOM 208 CA LYS A 11 -3.573 1.928 -0.140 1.00 0.00 C ATOM 209 C LYS A 11 -3.921 1.132 1.113 1.00 0.00 C ATOM 210 O LYS A 11 -3.232 0.203 1.485 1.00 0.00 O ATOM 211 CB LYS A 11 -2.649 3.090 0.231 1.00 0.00 C ATOM 212 CG LYS A 11 -1.448 2.557 1.013 1.00 0.00 C ATOM 213 CD LYS A 11 -1.805 2.459 2.498 1.00 0.00 C ATOM 214 CE LYS A 11 -0.597 2.866 3.343 1.00 0.00 C ATOM 215 NZ LYS A 11 -1.036 3.791 4.425 1.00 0.00 N ATOM 0 H LYS A 11 -4.928 3.472 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.066 1.281 -0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.311 3.602 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.191 3.822 0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.159 1.577 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.591 3.217 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.653 3.106 2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.107 1.441 2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.127 1.982 3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.151 3.351 2.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.215 4.068 5.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.465 4.639 4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.735 3.313 5.028 1.00 0.00 H new ATOM 229 N TRP A 12 -4.990 1.486 1.760 1.00 0.00 N ATOM 230 CA TRP A 12 -5.393 0.748 2.988 1.00 0.00 C ATOM 231 C TRP A 12 -6.087 -0.550 2.588 1.00 0.00 C ATOM 232 O TRP A 12 -5.786 -1.611 3.095 1.00 0.00 O ATOM 233 CB TRP A 12 -6.346 1.610 3.817 1.00 0.00 C ATOM 234 CG TRP A 12 -5.650 2.063 5.059 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.086 3.280 5.233 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.432 1.329 6.299 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.537 3.341 6.501 1.00 0.00 N ATOM 238 CE2 TRP A 12 -4.724 2.163 7.197 1.00 0.00 C ATOM 239 CE3 TRP A 12 -5.777 0.035 6.727 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -4.371 1.727 8.475 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -5.422 -0.407 8.013 1.00 0.00 C ATOM 242 CH2 TRP A 12 -4.721 0.438 8.885 1.00 0.00 C ATOM 0 H TRP A 12 -5.605 2.255 1.493 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.510 0.520 3.584 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.674 2.472 3.236 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.239 1.040 4.074 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.067 4.074 4.501 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.053 4.157 6.876 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.318 -0.623 6.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.831 2.382 9.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.691 -1.403 8.331 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.452 0.093 9.872 1.00 0.00 H new ATOM 253 N LYS A 13 -7.006 -0.471 1.672 1.00 0.00 N ATOM 254 CA LYS A 13 -7.723 -1.700 1.228 1.00 0.00 C ATOM 255 C LYS A 13 -6.702 -2.706 0.708 1.00 0.00 C ATOM 256 O LYS A 13 -6.894 -3.903 0.786 1.00 0.00 O ATOM 257 CB LYS A 13 -8.711 -1.345 0.114 1.00 0.00 C ATOM 258 CG LYS A 13 -10.092 -1.907 0.457 1.00 0.00 C ATOM 259 CD LYS A 13 -10.636 -1.197 1.699 1.00 0.00 C ATOM 260 CE LYS A 13 -10.565 0.317 1.492 1.00 0.00 C ATOM 261 NZ LYS A 13 -9.412 0.868 2.259 1.00 0.00 N ATOM 0 H LYS A 13 -7.294 0.391 1.209 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.272 -2.131 2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.767 -0.263 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.366 -1.754 -0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.773 -1.767 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.025 -2.980 0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.666 -1.502 1.883 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.057 -1.482 2.577 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.453 0.545 0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.493 0.784 1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.756 1.563 2.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.925 0.095 2.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.749 1.331 1.605 1.00 0.00 H new ATOM 275 N VAL A 14 -5.607 -2.225 0.197 1.00 0.00 N ATOM 276 CA VAL A 14 -4.556 -3.146 -0.310 1.00 0.00 C ATOM 277 C VAL A 14 -3.647 -3.532 0.853 1.00 0.00 C ATOM 278 O VAL A 14 -3.127 -4.628 0.918 1.00 0.00 O ATOM 279 CB VAL A 14 -3.737 -2.452 -1.401 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.900 -1.330 -0.785 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.810 -3.474 -2.064 1.00 0.00 C ATOM 0 H VAL A 14 -5.393 -1.232 0.108 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.017 -4.038 -0.735 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.411 -2.029 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.319 -0.839 -1.566 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.559 -0.602 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.225 -1.748 -0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.225 -2.984 -2.842 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.138 -3.895 -1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.406 -4.272 -2.507 1.00 0.00 H new ATOM 291 N PHE A 15 -3.459 -2.631 1.774 1.00 0.00 N ATOM 292 CA PHE A 15 -2.590 -2.930 2.947 1.00 0.00 C ATOM 293 C PHE A 15 -3.159 -4.130 3.700 1.00 0.00 C ATOM 294 O PHE A 15 -2.436 -4.959 4.212 1.00 0.00 O ATOM 295 CB PHE A 15 -2.546 -1.712 3.873 1.00 0.00 C ATOM 296 CG PHE A 15 -1.681 -2.017 5.073 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.416 -2.590 4.897 1.00 0.00 C ATOM 298 CD2 PHE A 15 -2.143 -1.723 6.361 1.00 0.00 C ATOM 299 CE1 PHE A 15 0.387 -2.870 6.010 1.00 0.00 C ATOM 300 CE2 PHE A 15 -1.341 -2.003 7.474 1.00 0.00 C ATOM 301 CZ PHE A 15 -0.076 -2.576 7.298 1.00 0.00 C ATOM 0 H PHE A 15 -3.870 -1.698 1.766 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.580 -3.159 2.608 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.150 -0.849 3.337 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.554 -1.452 4.196 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.059 -2.816 3.903 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.119 -1.280 6.496 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.363 -3.312 5.875 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.698 -1.777 8.468 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.543 -2.791 8.156 1.00 0.00 H new ATOM 311 N LYS A 16 -4.454 -4.228 3.762 1.00 0.00 N ATOM 312 CA LYS A 16 -5.082 -5.375 4.473 1.00 0.00 C ATOM 313 C LYS A 16 -4.840 -6.653 3.672 1.00 0.00 C ATOM 314 O LYS A 16 -4.821 -7.744 4.207 1.00 0.00 O ATOM 315 CB LYS A 16 -6.588 -5.135 4.608 1.00 0.00 C ATOM 316 CG LYS A 16 -6.865 -4.327 5.877 1.00 0.00 C ATOM 317 CD LYS A 16 -6.798 -5.252 7.094 1.00 0.00 C ATOM 318 CE LYS A 16 -8.110 -5.164 7.876 1.00 0.00 C ATOM 319 NZ LYS A 16 -7.960 -4.188 8.991 1.00 0.00 N ATOM 0 H LYS A 16 -5.108 -3.562 3.350 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.644 -5.474 5.466 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.961 -4.600 3.735 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.117 -6.087 4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.135 -3.524 5.976 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.847 -3.859 5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.621 -6.279 6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.962 -4.969 7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.920 -4.855 7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.377 -6.144 8.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.852 -4.128 9.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.199 -4.501 9.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.725 -3.252 8.604 1.00 0.00 H new ATOM 333 N LYS A 17 -4.652 -6.522 2.391 1.00 0.00 N ATOM 334 CA LYS A 17 -4.407 -7.721 1.542 1.00 0.00 C ATOM 335 C LYS A 17 -3.025 -8.294 1.852 1.00 0.00 C ATOM 336 O LYS A 17 -2.819 -9.491 1.840 1.00 0.00 O ATOM 337 CB LYS A 17 -4.477 -7.330 0.065 1.00 0.00 C ATOM 338 CG LYS A 17 -3.952 -8.483 -0.793 1.00 0.00 C ATOM 339 CD LYS A 17 -3.968 -8.075 -2.268 1.00 0.00 C ATOM 340 CE LYS A 17 -5.415 -7.963 -2.752 1.00 0.00 C ATOM 341 NZ LYS A 17 -6.146 -9.221 -2.434 1.00 0.00 N ATOM 0 H LYS A 17 -4.657 -5.633 1.892 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.168 -8.472 1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.505 -7.095 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.886 -6.432 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.938 -8.744 -0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.568 -9.370 -0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.455 -7.122 -2.398 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.430 -8.811 -2.865 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.905 -7.115 -2.273 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.437 -7.779 -3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.867 -9.397 -3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.476 -10.016 -2.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.606 -9.130 -1.506 1.00 0.00 H new ATOM 355 N ILE A 18 -2.078 -7.446 2.128 1.00 0.00 N ATOM 356 CA ILE A 18 -0.705 -7.937 2.436 1.00 0.00 C ATOM 357 C ILE A 18 -0.686 -8.560 3.827 1.00 0.00 C ATOM 358 O ILE A 18 0.114 -9.424 4.118 1.00 0.00 O ATOM 359 CB ILE A 18 0.292 -6.776 2.368 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.716 -7.333 2.309 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.145 -5.892 3.608 1.00 0.00 C ATOM 362 CD1 ILE A 18 2.553 -6.494 1.341 1.00 0.00 C ATOM 0 H ILE A 18 -2.193 -6.433 2.154 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.419 -8.690 1.702 1.00 0.00 H new ATOM 0 HB ILE A 18 0.091 -6.182 1.476 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.165 -7.318 3.302 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.698 -8.373 1.983 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.857 -5.068 3.554 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.869 -5.494 3.653 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.342 -6.484 4.502 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.567 -6.891 1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.107 -6.532 0.347 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.582 -5.461 1.686 1.00 0.00 H new ATOM 374 N GLU A 19 -1.563 -8.140 4.689 1.00 0.00 N ATOM 375 CA GLU A 19 -1.588 -8.729 6.053 1.00 0.00 C ATOM 376 C GLU A 19 -1.692 -10.244 5.924 1.00 0.00 C ATOM 377 O GLU A 19 -1.025 -10.990 6.612 1.00 0.00 O ATOM 378 CB GLU A 19 -2.790 -8.191 6.831 1.00 0.00 C ATOM 379 CG GLU A 19 -2.375 -7.909 8.276 1.00 0.00 C ATOM 380 CD GLU A 19 -3.499 -8.333 9.224 1.00 0.00 C ATOM 381 OE1 GLU A 19 -3.982 -9.444 9.078 1.00 0.00 O ATOM 382 OE2 GLU A 19 -3.857 -7.541 10.079 1.00 0.00 O ATOM 0 H GLU A 19 -2.261 -7.418 4.511 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.678 -8.462 6.590 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.161 -7.279 6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.605 -8.915 6.810 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.460 -8.451 8.515 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.159 -6.848 8.403 1.00 0.00 H new ATOM 389 N LYS A 20 -2.518 -10.699 5.029 1.00 0.00 N ATOM 390 CA LYS A 20 -2.673 -12.165 4.829 1.00 0.00 C ATOM 391 C LYS A 20 -1.419 -12.710 4.149 1.00 0.00 C ATOM 392 O LYS A 20 -1.098 -13.878 4.250 1.00 0.00 O ATOM 393 CB LYS A 20 -3.893 -12.436 3.947 1.00 0.00 C ATOM 394 CG LYS A 20 -5.073 -12.860 4.822 1.00 0.00 C ATOM 395 CD LYS A 20 -6.195 -11.826 4.702 1.00 0.00 C ATOM 396 CE LYS A 20 -6.484 -11.223 6.078 1.00 0.00 C ATOM 397 NZ LYS A 20 -6.690 -12.319 7.067 1.00 0.00 N ATOM 0 H LYS A 20 -3.096 -10.116 4.423 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.812 -12.655 5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.150 -11.542 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.665 -13.218 3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.434 -13.841 4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.756 -12.949 5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.907 -11.041 4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.094 -12.295 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.655 -10.588 6.390 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.370 -10.590 6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.469 -12.066 7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.926 -13.199 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.819 -12.458 7.618 1.00 0.00 H new ATOM 411 N ALA A 21 -0.705 -11.865 3.463 1.00 0.00 N ATOM 412 CA ALA A 21 0.536 -12.320 2.777 1.00 0.00 C ATOM 413 C ALA A 21 1.745 -11.994 3.656 1.00 0.00 C ATOM 414 O ALA A 21 2.857 -12.390 3.369 1.00 0.00 O ATOM 415 CB ALA A 21 0.670 -11.598 1.435 1.00 0.00 C ATOM 0 H ALA A 21 -0.927 -10.876 3.347 1.00 0.00 H new ATOM 0 HA ALA A 21 0.488 -13.395 2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.578 -11.930 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.194 -11.826 0.811 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.722 -10.522 1.604 1.00 0.00 H new