USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 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 45:sc= -2.06 USER MOD Set 1.2: A 8 CYS SG : rot -130:sc= -3.1! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.67! C(o=-24!,f=-27!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.55! C(o=-29!,f=-24!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -65:sc= 1.65 USER MOD Single : A 17 HIS : no HD1:sc= -0.697 X(o=-0.7,f=-1.1) 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 81:sc= 0.0471 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.107 11.349 -2.461 1.00 0.00 N ATOM 45 CA PHE A 3 -8.791 10.755 -2.682 1.00 0.00 C ATOM 46 C PHE A 3 -8.809 9.264 -2.351 1.00 0.00 C ATOM 47 O PHE A 3 -9.002 8.878 -1.197 1.00 0.00 O ATOM 48 CB PHE A 3 -7.732 11.476 -1.840 1.00 0.00 C ATOM 49 CG PHE A 3 -6.380 11.547 -2.497 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.077 12.562 -3.390 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.409 10.598 -2.216 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.833 12.628 -3.989 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.165 10.657 -2.811 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.875 11.674 -3.699 1.00 0.00 C ATOM 0 HA PHE A 3 -8.536 10.869 -3.736 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.077 12.488 -1.628 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.634 10.966 -0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.821 13.310 -3.621 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.629 9.801 -1.521 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.609 13.424 -4.683 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.420 9.909 -2.583 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.902 11.724 -4.166 1.00 0.00 H new ATOM 64 N ALA A 4 -8.608 8.432 -3.375 1.00 0.00 N ATOM 65 CA ALA A 4 -8.599 6.988 -3.207 1.00 0.00 C ATOM 66 C ALA A 4 -7.239 6.397 -3.571 1.00 0.00 C ATOM 67 O ALA A 4 -6.570 6.875 -4.490 1.00 0.00 O ATOM 68 CB ALA A 4 -9.698 6.349 -4.042 1.00 0.00 C ATOM 0 H ALA A 4 -8.449 8.742 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.788 6.771 -2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.677 5.268 -3.905 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.667 6.736 -3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.539 6.584 -5.094 1.00 0.00 H new ATOM 74 N CYS A 5 -6.835 5.358 -2.838 1.00 0.00 N ATOM 75 CA CYS A 5 -5.552 4.698 -3.071 1.00 0.00 C ATOM 76 C CYS A 5 -5.493 4.080 -4.466 1.00 0.00 C ATOM 77 O CYS A 5 -6.517 3.682 -5.023 1.00 0.00 O ATOM 78 CB CYS A 5 -5.315 3.607 -2.025 1.00 0.00 C ATOM 79 SG CYS A 5 -5.586 4.140 -0.320 1.00 0.00 S ATOM 0 H CYS A 5 -7.381 4.955 -2.076 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.773 5.456 -2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.974 2.765 -2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.292 3.244 -2.121 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.688 4.826 -0.250 1.00 0.00 H new ATOM 85 N PRO A 6 -4.282 3.979 -5.047 1.00 0.00 N ATOM 86 CA PRO A 6 -4.090 3.389 -6.376 1.00 0.00 C ATOM 87 C PRO A 6 -4.461 1.904 -6.410 1.00 0.00 C ATOM 88 O PRO A 6 -4.731 1.352 -7.478 1.00 0.00 O ATOM 89 CB PRO A 6 -2.588 3.565 -6.645 1.00 0.00 C ATOM 90 CG PRO A 6 -2.123 4.577 -5.653 1.00 0.00 C ATOM 91 CD PRO A 6 -3.008 4.415 -4.453 1.00 0.00 C ATOM 0 HA PRO A 6 -4.726 3.866 -7.122 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.054 2.622 -6.524 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.409 3.904 -7.665 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.077 4.415 -5.391 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.198 5.585 -6.060 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.613 3.677 -3.755 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.117 5.349 -3.901 1.00 0.00 H new ATOM 99 N GLU A 7 -4.465 1.264 -5.235 1.00 0.00 N ATOM 100 CA GLU A 7 -4.793 -0.155 -5.130 1.00 0.00 C ATOM 101 C GLU A 7 -6.253 -0.373 -4.723 1.00 0.00 C ATOM 102 O GLU A 7 -6.989 -1.079 -5.414 1.00 0.00 O ATOM 103 CB GLU A 7 -3.858 -0.837 -4.127 1.00 0.00 C ATOM 104 CG GLU A 7 -3.775 -2.346 -4.293 1.00 0.00 C ATOM 105 CD GLU A 7 -4.662 -3.093 -3.312 1.00 0.00 C ATOM 106 OE1 GLU A 7 -4.228 -3.306 -2.160 1.00 0.00 O ATOM 107 OE2 GLU A 7 -5.793 -3.462 -3.697 1.00 0.00 O ATOM 0 H GLU A 7 -4.244 1.710 -4.345 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.656 -0.601 -6.115 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.859 -0.414 -4.230 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.197 -0.610 -3.116 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.061 -2.612 -5.311 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.742 -2.666 -4.159 1.00 0.00 H new ATOM 114 N CYS A 8 -6.673 0.221 -3.596 1.00 0.00 N ATOM 115 CA CYS A 8 -8.051 0.058 -3.122 1.00 0.00 C ATOM 116 C CYS A 8 -8.929 1.255 -3.443 1.00 0.00 C ATOM 117 O CYS A 8 -8.454 2.350 -3.747 1.00 0.00 O ATOM 118 CB CYS A 8 -8.107 -0.221 -1.617 1.00 0.00 C ATOM 119 SG CYS A 8 -7.650 1.178 -0.563 1.00 0.00 S ATOM 0 H CYS A 8 -6.086 0.810 -3.005 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.442 -0.805 -3.661 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.118 -0.537 -1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.445 -1.057 -1.393 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.764 0.794 0.308 1.00 0.00 H new ATOM 125 N PRO A 9 -10.244 1.025 -3.368 1.00 0.00 N ATOM 126 CA PRO A 9 -11.269 2.032 -3.636 1.00 0.00 C ATOM 127 C PRO A 9 -11.613 2.898 -2.415 1.00 0.00 C ATOM 128 O PRO A 9 -12.511 3.739 -2.485 1.00 0.00 O ATOM 129 CB PRO A 9 -12.467 1.171 -4.031 1.00 0.00 C ATOM 130 CG PRO A 9 -12.313 -0.083 -3.230 1.00 0.00 C ATOM 131 CD PRO A 9 -10.831 -0.276 -3.007 1.00 0.00 C ATOM 0 HA PRO A 9 -10.948 2.752 -4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.408 1.673 -3.804 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.468 0.960 -5.100 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.840 -0.002 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.739 -0.935 -3.759 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.614 -0.538 -1.971 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.435 -1.079 -3.629 1.00 0.00 H new ATOM 139 N LYS A 10 -10.906 2.684 -1.298 1.00 0.00 N ATOM 140 CA LYS A 10 -11.148 3.440 -0.070 1.00 0.00 C ATOM 141 C LYS A 10 -11.036 4.943 -0.305 1.00 0.00 C ATOM 142 O LYS A 10 -10.029 5.429 -0.823 1.00 0.00 O ATOM 143 CB LYS A 10 -10.163 3.018 1.024 1.00 0.00 C ATOM 144 CG LYS A 10 -10.597 1.784 1.800 1.00 0.00 C ATOM 145 CD LYS A 10 -11.392 2.154 3.043 1.00 0.00 C ATOM 146 CE LYS A 10 -12.889 2.033 2.805 1.00 0.00 C ATOM 147 NZ LYS A 10 -13.678 2.372 4.023 1.00 0.00 N ATOM 0 H LYS A 10 -10.161 1.991 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.165 3.218 0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.191 2.827 0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.032 3.846 1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.202 1.144 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.718 1.207 2.088 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.100 1.505 3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.151 3.175 3.339 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.181 2.694 1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.125 1.016 2.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.693 2.277 3.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.419 1.725 4.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.473 3.351 4.308 1.00 0.00 H new ATOM 161 N ARG A 11 -12.078 5.669 0.092 1.00 0.00 N ATOM 162 CA ARG A 11 -12.110 7.123 -0.058 1.00 0.00 C ATOM 163 C ARG A 11 -11.718 7.804 1.253 1.00 0.00 C ATOM 164 O ARG A 11 -12.412 7.676 2.263 1.00 0.00 O ATOM 165 CB ARG A 11 -13.500 7.593 -0.507 1.00 0.00 C ATOM 166 CG ARG A 11 -14.641 7.085 0.366 1.00 0.00 C ATOM 167 CD ARG A 11 -15.527 8.224 0.849 1.00 0.00 C ATOM 168 NE ARG A 11 -16.040 7.986 2.199 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.044 7.149 2.485 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.651 6.460 1.520 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.442 7.001 3.744 1.00 0.00 N ATOM 0 H ARG A 11 -12.914 5.273 0.521 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.388 7.402 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.519 8.683 -0.513 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.668 7.266 -1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -15.241 6.371 -0.198 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.233 6.551 1.224 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.960 9.155 0.836 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.363 8.350 0.161 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.604 8.490 2.971 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.352 6.568 0.551 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.415 5.825 1.750 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -16.982 7.525 4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.207 6.364 3.965 1.00 0.00 H new ATOM 185 N PHE A 12 -10.599 8.525 1.228 1.00 0.00 N ATOM 186 CA PHE A 12 -10.107 9.227 2.412 1.00 0.00 C ATOM 187 C PHE A 12 -10.462 10.714 2.344 1.00 0.00 C ATOM 188 O PHE A 12 -11.155 11.153 1.423 1.00 0.00 O ATOM 189 CB PHE A 12 -8.587 9.068 2.551 1.00 0.00 C ATOM 190 CG PHE A 12 -8.090 7.640 2.582 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.347 6.765 1.535 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.339 7.183 3.655 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.869 5.467 1.562 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.856 5.887 3.684 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.121 5.027 2.637 1.00 0.00 C ATOM 0 H PHE A 12 -10.015 8.639 0.400 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.589 8.784 3.284 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.106 9.585 1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.268 9.567 3.466 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.927 7.102 0.689 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.128 7.848 4.479 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.081 4.797 0.742 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.271 5.548 4.526 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.745 4.015 2.658 1.00 0.00 H new ATOM 205 N MET A 13 -9.987 11.484 3.324 1.00 0.00 N ATOM 206 CA MET A 13 -10.255 12.920 3.377 1.00 0.00 C ATOM 207 C MET A 13 -9.145 13.734 2.703 1.00 0.00 C ATOM 208 O MET A 13 -9.422 14.742 2.051 1.00 0.00 O ATOM 209 CB MET A 13 -10.423 13.372 4.832 1.00 0.00 C ATOM 210 CG MET A 13 -11.683 14.185 5.076 1.00 0.00 C ATOM 211 SD MET A 13 -11.337 15.924 5.400 1.00 0.00 S ATOM 212 CE MET A 13 -11.926 16.081 7.084 1.00 0.00 C ATOM 0 H MET A 13 -9.414 11.136 4.093 1.00 0.00 H new ATOM 0 HA MET A 13 -11.180 13.101 2.829 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.437 12.493 5.477 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.556 13.966 5.121 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.336 14.105 4.207 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.225 13.763 5.922 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.779 17.105 7.427 1.00 0.00 H new ATOM 0 HE2 MET A 13 -12.987 15.834 7.123 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.371 15.400 7.729 1.00 0.00 H new ATOM 222 N ARG A 14 -7.892 13.299 2.868 1.00 0.00 N ATOM 223 CA ARG A 14 -6.749 14.001 2.277 1.00 0.00 C ATOM 224 C ARG A 14 -5.753 13.023 1.661 1.00 0.00 C ATOM 225 O ARG A 14 -5.732 11.845 2.012 1.00 0.00 O ATOM 226 CB ARG A 14 -6.042 14.854 3.334 1.00 0.00 C ATOM 227 CG ARG A 14 -6.841 16.070 3.778 1.00 0.00 C ATOM 228 CD ARG A 14 -7.580 15.807 5.082 1.00 0.00 C ATOM 229 NE ARG A 14 -7.351 16.862 6.070 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.887 16.869 7.293 1.00 0.00 C ATOM 231 NH1 ARG A 14 -8.691 15.883 7.684 1.00 0.00 N ATOM 232 NH2 ARG A 14 -7.619 17.866 8.128 1.00 0.00 N ATOM 0 H ARG A 14 -7.644 12.467 3.404 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.133 14.646 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.829 14.234 4.205 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.083 15.187 2.937 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.171 16.921 3.904 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.557 16.340 3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.648 15.725 4.882 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.258 14.850 5.493 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.745 17.640 5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.902 15.114 7.048 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.096 15.896 8.620 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.004 18.625 7.835 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.028 17.872 9.062 1.00 0.00 H new ATOM 246 N SER A 15 -4.927 13.526 0.743 1.00 0.00 N ATOM 247 CA SER A 15 -3.918 12.706 0.070 1.00 0.00 C ATOM 248 C SER A 15 -2.983 12.032 1.075 1.00 0.00 C ATOM 249 O SER A 15 -2.623 10.866 0.908 1.00 0.00 O ATOM 250 CB SER A 15 -3.101 13.558 -0.906 1.00 0.00 C ATOM 251 OG SER A 15 -3.942 14.393 -1.684 1.00 0.00 O ATOM 0 H SER A 15 -4.937 14.502 0.447 1.00 0.00 H new ATOM 0 HA SER A 15 -4.443 11.927 -0.483 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.389 14.169 -0.351 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.521 12.909 -1.562 1.00 0.00 H new ATOM 0 HG SER A 15 -4.516 13.839 -2.254 1.00 0.00 H new ATOM 257 N ASP A 16 -2.594 12.771 2.119 1.00 0.00 N ATOM 258 CA ASP A 16 -1.701 12.237 3.151 1.00 0.00 C ATOM 259 C ASP A 16 -2.354 11.074 3.899 1.00 0.00 C ATOM 260 O ASP A 16 -1.673 10.122 4.286 1.00 0.00 O ATOM 261 CB ASP A 16 -1.269 13.331 4.139 1.00 0.00 C ATOM 262 CG ASP A 16 -2.388 14.298 4.490 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.624 15.244 3.709 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.025 14.110 5.546 1.00 0.00 O ATOM 0 H ASP A 16 -2.883 13.737 2.271 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.810 11.864 2.646 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.903 12.862 5.052 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.436 13.889 3.711 1.00 0.00 H new ATOM 269 N HIS A 17 -3.679 11.143 4.082 1.00 0.00 N ATOM 270 CA HIS A 17 -4.417 10.077 4.763 1.00 0.00 C ATOM 271 C HIS A 17 -4.172 8.731 4.076 1.00 0.00 C ATOM 272 O HIS A 17 -4.182 7.683 4.725 1.00 0.00 O ATOM 273 CB HIS A 17 -5.921 10.383 4.778 1.00 0.00 C ATOM 274 CG HIS A 17 -6.320 11.455 5.748 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.622 11.653 6.155 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.582 12.394 6.388 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.669 12.667 7.000 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.445 13.133 7.159 1.00 0.00 N ATOM 0 H HIS A 17 -4.257 11.923 3.769 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.058 10.022 5.791 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.230 10.682 3.776 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.464 9.469 5.020 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.514 12.535 6.307 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.558 13.050 7.479 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.182 13.916 7.758 1.00 0.00 H new ATOM 287 N LEU A 18 -3.936 8.775 2.761 1.00 0.00 N ATOM 288 CA LEU A 18 -3.670 7.573 1.979 1.00 0.00 C ATOM 289 C LEU A 18 -2.186 7.296 1.928 1.00 0.00 C ATOM 290 O LEU A 18 -1.758 6.190 2.196 1.00 0.00 O ATOM 291 CB LEU A 18 -4.164 7.726 0.550 1.00 0.00 C ATOM 292 CG LEU A 18 -5.649 8.004 0.393 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.961 9.450 0.734 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.078 7.681 -1.021 1.00 0.00 C ATOM 0 H LEU A 18 -3.925 9.638 2.217 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.196 6.751 2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.609 8.537 0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.924 6.815 0.002 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.205 7.371 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.030 9.629 0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.672 9.651 1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.406 10.109 0.066 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.144 7.881 -1.133 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.517 8.300 -1.722 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.882 6.629 -1.229 1.00 0.00 H new ATOM 306 N SER A 19 -1.411 8.312 1.555 1.00 0.00 N ATOM 307 CA SER A 19 0.044 8.184 1.443 1.00 0.00 C ATOM 308 C SER A 19 0.631 7.320 2.565 1.00 0.00 C ATOM 309 O SER A 19 1.521 6.503 2.321 1.00 0.00 O ATOM 310 CB SER A 19 0.701 9.570 1.436 1.00 0.00 C ATOM 311 OG SER A 19 2.115 9.471 1.453 1.00 0.00 O ATOM 0 H SER A 19 -1.767 9.239 1.323 1.00 0.00 H new ATOM 0 HA SER A 19 0.258 7.682 0.499 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.384 10.120 0.550 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.364 10.139 2.303 1.00 0.00 H new ATOM 0 HG SER A 19 2.506 10.370 1.447 1.00 0.00 H new ATOM 317 N LYS A 20 0.119 7.488 3.784 1.00 0.00 N ATOM 318 CA LYS A 20 0.585 6.704 4.925 1.00 0.00 C ATOM 319 C LYS A 20 -0.118 5.342 4.975 1.00 0.00 C ATOM 320 O LYS A 20 0.469 4.351 5.410 1.00 0.00 O ATOM 321 CB LYS A 20 0.344 7.467 6.230 1.00 0.00 C ATOM 322 CG LYS A 20 1.168 6.950 7.398 1.00 0.00 C ATOM 323 CD LYS A 20 1.414 8.037 8.434 1.00 0.00 C ATOM 324 CE LYS A 20 2.221 7.514 9.612 1.00 0.00 C ATOM 325 NZ LYS A 20 3.679 7.464 9.312 1.00 0.00 N ATOM 0 H LYS A 20 -0.617 8.159 4.005 1.00 0.00 H new ATOM 0 HA LYS A 20 1.655 6.536 4.806 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.573 8.521 6.073 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.714 7.406 6.487 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.652 6.111 7.865 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.123 6.573 7.032 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.943 8.869 7.970 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.459 8.425 8.789 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.051 8.152 10.479 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.871 6.516 9.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.192 7.102 10.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.845 6.835 8.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.020 8.420 9.085 1.00 0.00 H new ATOM 339 N HIS A 21 -1.375 5.305 4.518 1.00 0.00 N ATOM 340 CA HIS A 21 -2.160 4.071 4.500 1.00 0.00 C ATOM 341 C HIS A 21 -1.776 3.172 3.316 1.00 0.00 C ATOM 342 O HIS A 21 -1.842 1.958 3.424 1.00 0.00 O ATOM 343 CB HIS A 21 -3.665 4.405 4.464 1.00 0.00 C ATOM 344 CG HIS A 21 -4.528 3.378 3.781 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.562 2.703 4.393 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.510 2.940 2.497 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.127 1.897 3.481 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.527 2.005 2.310 1.00 0.00 N ATOM 0 H HIS A 21 -1.869 6.120 4.155 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.939 3.517 5.412 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.018 4.532 5.487 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.798 5.362 3.960 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.848 2.799 5.367 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.815 3.265 1.737 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.964 1.244 3.679 1.00 0.00 H new ATOM 356 N ILE A 22 -1.394 3.765 2.183 1.00 0.00 N ATOM 357 CA ILE A 22 -1.028 2.980 0.998 1.00 0.00 C ATOM 358 C ILE A 22 0.210 2.130 1.235 1.00 0.00 C ATOM 359 O ILE A 22 0.223 0.951 0.897 1.00 0.00 O ATOM 360 CB ILE A 22 -0.815 3.846 -0.269 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.172 5.185 0.073 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.135 4.062 -0.999 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.156 5.410 -0.616 1.00 0.00 C ATOM 0 H ILE A 22 -1.330 4.775 2.059 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.884 2.329 0.821 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.134 3.306 -0.928 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.856 5.988 -0.202 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.027 5.245 1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.965 4.672 -1.886 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.549 3.098 -1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.837 4.570 -0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.556 6.382 -0.327 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.856 4.628 -0.322 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.015 5.383 -1.696 1.00 0.00 H new ATOM 375 N THR A 23 1.246 2.723 1.807 1.00 0.00 N ATOM 376 CA THR A 23 2.489 1.997 2.075 1.00 0.00 C ATOM 377 C THR A 23 2.260 0.738 2.924 1.00 0.00 C ATOM 378 O THR A 23 3.070 -0.187 2.888 1.00 0.00 O ATOM 379 CB THR A 23 3.512 2.919 2.750 1.00 0.00 C ATOM 380 OG1 THR A 23 3.693 4.107 1.996 1.00 0.00 O ATOM 381 CG2 THR A 23 4.873 2.281 2.935 1.00 0.00 C ATOM 0 H THR A 23 1.257 3.701 2.096 1.00 0.00 H new ATOM 0 HA THR A 23 2.882 1.668 1.113 1.00 0.00 H new ATOM 0 HB THR A 23 3.096 3.133 3.734 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.966 4.734 2.194 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.545 2.991 3.418 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.776 1.391 3.557 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.279 2.001 1.963 1.00 0.00 H new ATOM 389 N LEU A 24 1.158 0.696 3.671 1.00 0.00 N ATOM 390 CA LEU A 24 0.830 -0.467 4.501 1.00 0.00 C ATOM 391 C LEU A 24 -0.298 -1.276 3.861 1.00 0.00 C ATOM 392 O LEU A 24 -0.267 -2.506 3.866 1.00 0.00 O ATOM 393 CB LEU A 24 0.414 -0.031 5.905 1.00 0.00 C ATOM 394 CG LEU A 24 -0.733 0.969 5.922 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.072 0.275 6.132 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.508 2.042 6.977 1.00 0.00 C ATOM 0 H LEU A 24 0.476 1.453 3.720 1.00 0.00 H new ATOM 0 HA LEU A 24 1.721 -1.090 4.576 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.125 -0.912 6.478 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.275 0.409 6.409 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.759 1.454 4.946 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.870 1.018 6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.245 -0.435 5.323 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.062 -0.255 7.084 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.343 2.743 6.967 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.437 1.576 7.960 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.417 2.576 6.761 1.00 0.00 H new ATOM 408 N HIS A 25 -1.296 -0.570 3.316 1.00 0.00 N ATOM 409 CA HIS A 25 -2.435 -1.217 2.677 1.00 0.00 C ATOM 410 C HIS A 25 -2.017 -1.881 1.371 1.00 0.00 C ATOM 411 O HIS A 25 -2.551 -2.933 1.014 1.00 0.00 O ATOM 412 CB HIS A 25 -3.592 -0.217 2.468 1.00 0.00 C ATOM 413 CG HIS A 25 -4.014 -0.020 1.042 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.853 1.051 0.220 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.713 -0.956 0.313 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.447 0.779 -1.000 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -4.952 -0.436 -0.895 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.333 0.449 3.308 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.801 -2.001 3.340 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.454 -0.558 3.042 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.296 0.748 2.880 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.014 -1.935 0.656 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.489 1.428 -1.862 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.459 -0.916 -1.639 1.00 0.00 H new ATOM 425 N GLU A 26 -1.034 -1.299 0.676 1.00 0.00 N ATOM 426 CA GLU A 26 -0.546 -1.898 -0.555 1.00 0.00 C ATOM 427 C GLU A 26 0.285 -3.141 -0.219 1.00 0.00 C ATOM 428 O GLU A 26 0.530 -3.983 -1.084 1.00 0.00 O ATOM 429 CB GLU A 26 0.265 -0.890 -1.383 1.00 0.00 C ATOM 430 CG GLU A 26 1.697 -0.692 -0.907 1.00 0.00 C ATOM 431 CD GLU A 26 2.722 -1.179 -1.915 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.897 -2.409 -2.040 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.351 -0.328 -2.581 1.00 0.00 O ATOM 0 H GLU A 26 -0.572 -0.430 0.944 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.398 -2.196 -1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.283 -1.222 -2.421 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.247 0.072 -1.365 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.866 0.366 -0.706 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.839 -1.222 0.035 1.00 0.00 H new