USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 5 CYS SG : rot 49:sc= -2.82 USER MOD Set 1.2: A 8 CYS SG : rot 170:sc= -2.88 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.99! C(o=-26!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.5! C(o=-29!,f=-26!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -174:sc= 0 (180deg=-0.0397) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.31) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 82:sc= 0.0359 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.201 11.278 -2.511 1.00 0.00 N ATOM 45 CA PHE A 3 -8.860 10.730 -2.689 1.00 0.00 C ATOM 46 C PHE A 3 -8.842 9.237 -2.364 1.00 0.00 C ATOM 47 O PHE A 3 -9.005 8.842 -1.207 1.00 0.00 O ATOM 48 CB PHE A 3 -7.856 11.480 -1.806 1.00 0.00 C ATOM 49 CG PHE A 3 -6.477 11.582 -2.402 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.533 10.597 -2.165 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.127 12.661 -3.196 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.265 10.682 -2.706 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.860 12.754 -3.741 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.928 11.763 -3.495 1.00 0.00 C ATOM 0 HA PHE A 3 -8.571 10.859 -3.732 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.234 12.484 -1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.788 10.977 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.792 9.749 -1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.851 13.438 -3.392 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.540 9.905 -2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.598 13.600 -4.359 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.938 11.835 -3.920 1.00 0.00 H new ATOM 64 N ALA A 4 -8.649 8.413 -3.396 1.00 0.00 N ATOM 65 CA ALA A 4 -8.612 6.968 -3.232 1.00 0.00 C ATOM 66 C ALA A 4 -7.237 6.404 -3.575 1.00 0.00 C ATOM 67 O ALA A 4 -6.549 6.911 -4.464 1.00 0.00 O ATOM 68 CB ALA A 4 -9.686 6.309 -4.086 1.00 0.00 C ATOM 0 H ALA A 4 -8.516 8.729 -4.357 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.811 6.746 -2.184 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.645 5.228 -3.952 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.667 6.675 -3.783 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.516 6.551 -5.135 1.00 0.00 H new ATOM 74 N CYS A 5 -6.841 5.350 -2.857 1.00 0.00 N ATOM 75 CA CYS A 5 -5.547 4.709 -3.074 1.00 0.00 C ATOM 76 C CYS A 5 -5.470 4.066 -4.456 1.00 0.00 C ATOM 77 O CYS A 5 -6.488 3.663 -5.021 1.00 0.00 O ATOM 78 CB CYS A 5 -5.301 3.638 -2.008 1.00 0.00 C ATOM 79 SG CYS A 5 -5.497 4.215 -0.308 1.00 0.00 S ATOM 0 H CYS A 5 -7.401 4.923 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.782 5.482 -3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.988 2.809 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.291 3.246 -2.131 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.618 4.864 -0.196 1.00 0.00 H new ATOM 85 N PRO A 6 -4.251 3.944 -5.013 1.00 0.00 N ATOM 86 CA PRO A 6 -4.045 3.323 -6.324 1.00 0.00 C ATOM 87 C PRO A 6 -4.344 1.820 -6.304 1.00 0.00 C ATOM 88 O PRO A 6 -4.477 1.194 -7.357 1.00 0.00 O ATOM 89 CB PRO A 6 -2.562 3.576 -6.613 1.00 0.00 C ATOM 90 CG PRO A 6 -1.933 3.752 -5.275 1.00 0.00 C ATOM 91 CD PRO A 6 -2.982 4.381 -4.399 1.00 0.00 C ATOM 0 HA PRO A 6 -4.711 3.736 -7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.117 2.740 -7.151 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.426 4.462 -7.233 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.609 2.794 -4.868 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.049 4.386 -5.341 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.898 4.042 -3.366 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.896 5.467 -4.386 1.00 0.00 H new ATOM 99 N GLU A 7 -4.448 1.246 -5.097 1.00 0.00 N ATOM 100 CA GLU A 7 -4.729 -0.177 -4.939 1.00 0.00 C ATOM 101 C GLU A 7 -6.193 -0.417 -4.559 1.00 0.00 C ATOM 102 O GLU A 7 -6.876 -1.217 -5.201 1.00 0.00 O ATOM 103 CB GLU A 7 -3.809 -0.781 -3.875 1.00 0.00 C ATOM 104 CG GLU A 7 -2.413 -1.105 -4.384 1.00 0.00 C ATOM 105 CD GLU A 7 -1.523 0.122 -4.468 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.186 0.687 -3.406 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.165 0.518 -5.597 1.00 0.00 O ATOM 0 H GLU A 7 -4.340 1.752 -4.218 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.543 -0.663 -5.897 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.729 -0.085 -3.040 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.265 -1.692 -3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.951 -1.840 -3.724 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.487 -1.564 -5.370 1.00 0.00 H new ATOM 114 N CYS A 8 -6.670 0.268 -3.511 1.00 0.00 N ATOM 115 CA CYS A 8 -8.055 0.102 -3.061 1.00 0.00 C ATOM 116 C CYS A 8 -8.940 1.275 -3.444 1.00 0.00 C ATOM 117 O CYS A 8 -8.471 2.365 -3.773 1.00 0.00 O ATOM 118 CB CYS A 8 -8.135 -0.117 -1.548 1.00 0.00 C ATOM 119 SG CYS A 8 -7.670 1.315 -0.542 1.00 0.00 S ATOM 0 H CYS A 8 -6.123 0.934 -2.966 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.425 -0.786 -3.574 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.154 -0.407 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.489 -0.954 -1.282 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.976 1.090 0.701 1.00 0.00 H new ATOM 125 N PRO A 9 -10.255 1.034 -3.388 1.00 0.00 N ATOM 126 CA PRO A 9 -11.279 2.022 -3.711 1.00 0.00 C ATOM 127 C PRO A 9 -11.633 2.933 -2.527 1.00 0.00 C ATOM 128 O PRO A 9 -12.434 3.858 -2.672 1.00 0.00 O ATOM 129 CB PRO A 9 -12.470 1.143 -4.085 1.00 0.00 C ATOM 130 CG PRO A 9 -12.320 -0.080 -3.238 1.00 0.00 C ATOM 131 CD PRO A 9 -10.840 -0.258 -2.992 1.00 0.00 C ATOM 0 HA PRO A 9 -10.956 2.711 -4.492 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.414 1.650 -3.885 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.460 0.894 -5.146 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.858 0.033 -2.297 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.737 -0.953 -3.741 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.634 -0.486 -1.946 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.433 -1.078 -3.583 1.00 0.00 H new ATOM 139 N LYS A 10 -11.041 2.660 -1.356 1.00 0.00 N ATOM 140 CA LYS A 10 -11.297 3.443 -0.150 1.00 0.00 C ATOM 141 C LYS A 10 -11.095 4.936 -0.392 1.00 0.00 C ATOM 142 O LYS A 10 -10.057 5.360 -0.904 1.00 0.00 O ATOM 143 CB LYS A 10 -10.389 2.980 0.993 1.00 0.00 C ATOM 144 CG LYS A 10 -11.146 2.558 2.242 1.00 0.00 C ATOM 145 CD LYS A 10 -11.616 1.115 2.149 1.00 0.00 C ATOM 146 CE LYS A 10 -12.813 0.858 3.052 1.00 0.00 C ATOM 147 NZ LYS A 10 -12.943 -0.580 3.412 1.00 0.00 N ATOM 0 H LYS A 10 -10.378 1.896 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.339 3.281 0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.782 2.144 0.647 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.703 3.787 1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.504 2.677 3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.005 3.213 2.386 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.881 0.884 1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.800 0.447 2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.715 1.452 3.961 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.722 1.190 2.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.771 -0.710 4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.062 -1.145 2.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.087 -0.891 3.913 1.00 0.00 H new ATOM 161 N ARG A 11 -12.096 5.722 -0.009 1.00 0.00 N ATOM 162 CA ARG A 11 -12.045 7.173 -0.166 1.00 0.00 C ATOM 163 C ARG A 11 -11.720 7.842 1.168 1.00 0.00 C ATOM 164 O ARG A 11 -12.466 7.710 2.140 1.00 0.00 O ATOM 165 CB ARG A 11 -13.373 7.707 -0.721 1.00 0.00 C ATOM 166 CG ARG A 11 -14.600 7.267 0.069 1.00 0.00 C ATOM 167 CD ARG A 11 -15.511 6.375 -0.760 1.00 0.00 C ATOM 168 NE ARG A 11 -16.139 5.328 0.049 1.00 0.00 N ATOM 169 CZ ARG A 11 -15.718 4.060 0.105 1.00 0.00 C ATOM 170 NH1 ARG A 11 -14.664 3.659 -0.603 1.00 0.00 N ATOM 171 NH2 ARG A 11 -16.357 3.186 0.876 1.00 0.00 N ATOM 0 H ARG A 11 -12.957 5.377 0.415 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.255 7.412 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.336 8.796 -0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.482 7.377 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.284 6.732 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.154 8.145 0.401 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.284 6.983 -1.229 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.935 5.916 -1.563 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.953 5.583 0.608 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.167 4.322 -1.198 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.354 2.689 -0.551 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.165 3.483 1.422 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.039 2.218 0.921 1.00 0.00 H new ATOM 185 N PHE A 12 -10.598 8.557 1.205 1.00 0.00 N ATOM 186 CA PHE A 12 -10.162 9.249 2.416 1.00 0.00 C ATOM 187 C PHE A 12 -10.533 10.733 2.350 1.00 0.00 C ATOM 188 O PHE A 12 -11.244 11.163 1.438 1.00 0.00 O ATOM 189 CB PHE A 12 -8.644 9.107 2.611 1.00 0.00 C ATOM 190 CG PHE A 12 -8.125 7.684 2.623 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.345 6.825 1.553 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.392 7.218 3.705 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.849 5.533 1.568 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.891 5.930 3.722 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.120 5.085 2.653 1.00 0.00 C ATOM 0 H PHE A 12 -9.972 8.673 0.408 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.671 8.790 3.264 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.139 9.654 1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.368 9.585 3.551 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.910 7.170 0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.210 7.871 4.546 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.032 4.875 0.731 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.320 5.584 4.571 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.731 4.078 2.665 1.00 0.00 H new ATOM 205 N MET A 13 -10.047 11.511 3.319 1.00 0.00 N ATOM 206 CA MET A 13 -10.323 12.946 3.368 1.00 0.00 C ATOM 207 C MET A 13 -9.185 13.755 2.742 1.00 0.00 C ATOM 208 O MET A 13 -9.429 14.746 2.051 1.00 0.00 O ATOM 209 CB MET A 13 -10.547 13.393 4.816 1.00 0.00 C ATOM 210 CG MET A 13 -11.551 14.526 4.960 1.00 0.00 C ATOM 211 SD MET A 13 -10.834 16.142 4.606 1.00 0.00 S ATOM 212 CE MET A 13 -11.784 16.627 3.166 1.00 0.00 C ATOM 0 H MET A 13 -9.460 11.170 4.080 1.00 0.00 H new ATOM 0 HA MET A 13 -11.228 13.131 2.789 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.890 12.540 5.401 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.594 13.708 5.241 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.390 14.350 4.287 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.951 14.525 5.974 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.385 17.558 2.764 1.00 0.00 H new ATOM 0 HE2 MET A 13 -11.719 15.847 2.407 1.00 0.00 H new ATOM 0 HE3 MET A 13 -12.827 16.771 3.450 1.00 0.00 H new ATOM 222 N ARG A 14 -7.942 13.331 2.988 1.00 0.00 N ATOM 223 CA ARG A 14 -6.768 14.023 2.450 1.00 0.00 C ATOM 224 C ARG A 14 -5.829 13.047 1.745 1.00 0.00 C ATOM 225 O ARG A 14 -5.871 11.845 1.996 1.00 0.00 O ATOM 226 CB ARG A 14 -6.013 14.742 3.572 1.00 0.00 C ATOM 227 CG ARG A 14 -6.840 15.794 4.296 1.00 0.00 C ATOM 228 CD ARG A 14 -7.288 15.306 5.666 1.00 0.00 C ATOM 229 NE ARG A 14 -7.886 16.379 6.462 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.817 16.188 7.404 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.268 14.966 7.673 1.00 0.00 N ATOM 232 NH2 ARG A 14 -9.298 17.227 8.077 1.00 0.00 N ATOM 0 H ARG A 14 -7.723 12.512 3.556 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.118 14.755 1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.668 14.004 4.296 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.125 15.216 3.153 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.254 16.706 4.407 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.714 16.048 3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.010 14.499 5.545 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.433 14.891 6.200 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.573 17.334 6.287 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.904 14.163 7.159 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.978 14.831 8.393 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.958 18.167 7.875 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.008 17.085 8.796 1.00 0.00 H new ATOM 246 N SER A 15 -4.976 13.579 0.868 1.00 0.00 N ATOM 247 CA SER A 15 -4.017 12.760 0.128 1.00 0.00 C ATOM 248 C SER A 15 -3.046 12.055 1.078 1.00 0.00 C ATOM 249 O SER A 15 -2.740 10.876 0.897 1.00 0.00 O ATOM 250 CB SER A 15 -3.242 13.626 -0.867 1.00 0.00 C ATOM 251 OG SER A 15 -2.588 14.702 -0.214 1.00 0.00 O ATOM 0 H SER A 15 -4.930 14.575 0.653 1.00 0.00 H new ATOM 0 HA SER A 15 -4.573 11.998 -0.418 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.507 13.014 -1.389 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.925 14.017 -1.621 1.00 0.00 H new ATOM 0 HG SER A 15 -2.100 15.237 -0.874 1.00 0.00 H new ATOM 257 N ASP A 16 -2.571 12.784 2.092 1.00 0.00 N ATOM 258 CA ASP A 16 -1.639 12.225 3.075 1.00 0.00 C ATOM 259 C ASP A 16 -2.279 11.068 3.842 1.00 0.00 C ATOM 260 O ASP A 16 -1.597 10.105 4.198 1.00 0.00 O ATOM 261 CB ASP A 16 -1.159 13.303 4.054 1.00 0.00 C ATOM 262 CG ASP A 16 -2.282 14.197 4.553 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.589 15.200 3.876 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.852 13.893 5.621 1.00 0.00 O ATOM 0 H ASP A 16 -2.816 13.761 2.253 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.776 11.844 2.529 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.678 12.823 4.907 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.403 13.918 3.566 1.00 0.00 H new ATOM 269 N HIS A 17 -3.596 11.156 4.076 1.00 0.00 N ATOM 270 CA HIS A 17 -4.325 10.099 4.779 1.00 0.00 C ATOM 271 C HIS A 17 -4.105 8.750 4.091 1.00 0.00 C ATOM 272 O HIS A 17 -4.127 7.702 4.738 1.00 0.00 O ATOM 273 CB HIS A 17 -5.825 10.418 4.828 1.00 0.00 C ATOM 274 CG HIS A 17 -6.233 11.248 6.005 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.472 11.147 6.603 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.561 12.199 6.700 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.545 11.998 7.610 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.399 12.648 7.690 1.00 0.00 N ATOM 0 H HIS A 17 -4.173 11.946 3.789 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.944 10.044 5.799 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.105 10.941 3.913 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.385 9.483 4.845 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.554 12.540 6.510 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.398 12.138 8.258 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.173 13.368 8.377 1.00 0.00 H new ATOM 287 N LEU A 18 -3.876 8.792 2.774 1.00 0.00 N ATOM 288 CA LEU A 18 -3.631 7.590 1.989 1.00 0.00 C ATOM 289 C LEU A 18 -2.150 7.294 1.933 1.00 0.00 C ATOM 290 O LEU A 18 -1.734 6.186 2.205 1.00 0.00 O ATOM 291 CB LEU A 18 -4.129 7.759 0.564 1.00 0.00 C ATOM 292 CG LEU A 18 -5.625 7.975 0.412 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.000 9.402 0.772 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.040 7.653 -1.005 1.00 0.00 C ATOM 0 H LEU A 18 -3.856 9.655 2.231 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.166 6.771 2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.610 8.606 0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.848 6.874 -0.007 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.152 7.310 1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.076 9.536 0.656 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.718 9.602 1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.476 10.093 0.113 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.113 7.808 -1.114 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.507 8.305 -1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.799 6.613 -1.227 1.00 0.00 H new ATOM 306 N SER A 19 -1.365 8.299 1.550 1.00 0.00 N ATOM 307 CA SER A 19 0.088 8.153 1.433 1.00 0.00 C ATOM 308 C SER A 19 0.671 7.292 2.561 1.00 0.00 C ATOM 309 O SER A 19 1.550 6.461 2.321 1.00 0.00 O ATOM 310 CB SER A 19 0.759 9.533 1.413 1.00 0.00 C ATOM 311 OG SER A 19 2.172 9.419 1.454 1.00 0.00 O ATOM 0 H SER A 19 -1.711 9.229 1.314 1.00 0.00 H new ATOM 0 HA SER A 19 0.293 7.640 0.493 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.461 10.072 0.513 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.414 10.120 2.264 1.00 0.00 H new ATOM 0 HG SER A 19 2.573 10.313 1.439 1.00 0.00 H new ATOM 317 N LYS A 20 0.167 7.479 3.781 1.00 0.00 N ATOM 318 CA LYS A 20 0.629 6.701 4.930 1.00 0.00 C ATOM 319 C LYS A 20 -0.072 5.340 4.983 1.00 0.00 C ATOM 320 O LYS A 20 0.511 4.353 5.435 1.00 0.00 O ATOM 321 CB LYS A 20 0.375 7.470 6.230 1.00 0.00 C ATOM 322 CG LYS A 20 1.277 7.043 7.377 1.00 0.00 C ATOM 323 CD LYS A 20 1.260 8.057 8.511 1.00 0.00 C ATOM 324 CE LYS A 20 1.018 7.388 9.856 1.00 0.00 C ATOM 325 NZ LYS A 20 2.281 6.886 10.465 1.00 0.00 N ATOM 0 H LYS A 20 -0.560 8.161 3.999 1.00 0.00 H new ATOM 0 HA LYS A 20 1.700 6.535 4.819 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.516 8.535 6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.665 7.332 6.526 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.954 6.072 7.752 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.297 6.921 7.012 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.209 8.592 8.536 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.481 8.797 8.327 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.546 8.098 10.534 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.322 6.559 9.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.071 6.438 11.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.719 6.189 9.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.936 7.681 10.611 1.00 0.00 H new ATOM 339 N HIS A 21 -1.324 5.296 4.514 1.00 0.00 N ATOM 340 CA HIS A 21 -2.110 4.063 4.500 1.00 0.00 C ATOM 341 C HIS A 21 -1.741 3.167 3.309 1.00 0.00 C ATOM 342 O HIS A 21 -1.794 1.953 3.420 1.00 0.00 O ATOM 343 CB HIS A 21 -3.615 4.401 4.489 1.00 0.00 C ATOM 344 CG HIS A 21 -4.493 3.395 3.794 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.550 2.747 4.395 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.473 2.958 2.511 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.128 1.958 3.475 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.512 2.052 2.311 1.00 0.00 N ATOM 0 H HIS A 21 -1.815 6.107 4.137 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.878 3.502 5.406 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.955 4.506 5.519 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.750 5.370 4.009 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.842 2.849 5.367 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.761 3.265 1.759 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.985 1.328 3.663 1.00 0.00 H new ATOM 356 N ILE A 22 -1.387 3.760 2.169 1.00 0.00 N ATOM 357 CA ILE A 22 -1.036 2.976 0.978 1.00 0.00 C ATOM 358 C ILE A 22 0.198 2.118 1.199 1.00 0.00 C ATOM 359 O ILE A 22 0.203 0.942 0.855 1.00 0.00 O ATOM 360 CB ILE A 22 -0.828 3.844 -0.289 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.170 5.179 0.049 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.153 4.072 -1.001 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.175 5.377 -0.617 1.00 0.00 C ATOM 0 H ILE A 22 -1.335 4.771 2.042 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.898 2.331 0.809 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.158 3.302 -0.956 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.836 5.989 -0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.045 5.250 1.129 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.989 4.683 -1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.578 3.112 -1.295 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.843 4.584 -0.330 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.583 6.347 -0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.858 4.588 -0.300 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.054 5.339 -1.700 1.00 0.00 H new ATOM 375 N THR A 23 1.241 2.705 1.764 1.00 0.00 N ATOM 376 CA THR A 23 2.483 1.974 2.019 1.00 0.00 C ATOM 377 C THR A 23 2.247 0.693 2.831 1.00 0.00 C ATOM 378 O THR A 23 3.014 -0.260 2.718 1.00 0.00 O ATOM 379 CB THR A 23 3.499 2.877 2.728 1.00 0.00 C ATOM 380 OG1 THR A 23 3.735 4.053 1.974 1.00 0.00 O ATOM 381 CG2 THR A 23 4.838 2.210 2.964 1.00 0.00 C ATOM 0 H THR A 23 1.258 3.682 2.056 1.00 0.00 H new ATOM 0 HA THR A 23 2.885 1.673 1.052 1.00 0.00 H new ATOM 0 HB THR A 23 3.052 3.107 3.695 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.024 4.703 2.151 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.507 2.906 3.469 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.699 1.325 3.585 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.273 1.918 2.008 1.00 0.00 H new ATOM 389 N LEU A 24 1.184 0.668 3.634 1.00 0.00 N ATOM 390 CA LEU A 24 0.851 -0.510 4.442 1.00 0.00 C ATOM 391 C LEU A 24 -0.299 -1.289 3.810 1.00 0.00 C ATOM 392 O LEU A 24 -0.283 -2.520 3.788 1.00 0.00 O ATOM 393 CB LEU A 24 0.457 -0.100 5.860 1.00 0.00 C ATOM 394 CG LEU A 24 -0.689 0.900 5.905 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.024 0.209 6.144 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.437 1.974 6.952 1.00 0.00 C ATOM 0 H LEU A 24 0.537 1.449 3.744 1.00 0.00 H new ATOM 0 HA LEU A 24 1.737 -1.144 4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.175 -0.990 6.422 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.325 0.331 6.360 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.739 1.384 4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.820 0.954 6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.216 -0.499 5.338 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.993 -0.323 7.095 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.272 2.675 6.962 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.341 1.510 7.934 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.482 2.508 6.711 1.00 0.00 H new ATOM 408 N HIS A 25 -1.300 -0.563 3.300 1.00 0.00 N ATOM 409 CA HIS A 25 -2.456 -1.187 2.675 1.00 0.00 C ATOM 410 C HIS A 25 -2.052 -1.877 1.378 1.00 0.00 C ATOM 411 O HIS A 25 -2.636 -2.897 1.009 1.00 0.00 O ATOM 412 CB HIS A 25 -3.593 -0.166 2.455 1.00 0.00 C ATOM 413 CG HIS A 25 -4.026 0.016 1.032 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.880 1.082 0.203 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.731 -0.927 0.319 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.488 0.801 -1.008 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.988 -0.415 -0.889 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.327 0.457 3.311 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.843 -1.950 3.350 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.457 -0.477 3.043 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.272 0.800 2.846 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.024 -1.905 0.672 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.542 1.445 -1.873 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.503 -0.901 -1.623 1.00 0.00 H new ATOM 425 N GLU A 26 -1.019 -1.351 0.709 1.00 0.00 N ATOM 426 CA GLU A 26 -0.532 -1.976 -0.510 1.00 0.00 C ATOM 427 C GLU A 26 0.090 -3.333 -0.171 1.00 0.00 C ATOM 428 O GLU A 26 0.238 -4.190 -1.044 1.00 0.00 O ATOM 429 CB GLU A 26 0.480 -1.075 -1.232 1.00 0.00 C ATOM 430 CG GLU A 26 1.842 -1.000 -0.558 1.00 0.00 C ATOM 431 CD GLU A 26 2.960 -1.535 -1.434 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.979 -2.757 -1.692 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.815 -0.731 -1.861 1.00 0.00 O ATOM 0 H GLU A 26 -0.517 -0.509 0.991 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.372 -2.126 -1.188 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.611 -1.439 -2.251 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.067 -0.069 -1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.056 0.036 -0.295 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.813 -1.566 0.373 1.00 0.00 H new