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 43:sc= -3.22! USER MOD Set 1.2: A 8 CYS SG : rot -126:sc= -3.35! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10! C(o=-27!,f=-30!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.9! C(o=-31!,f=-27!) 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 85:sc= 0.149 USER MOD Single : A 17 HIS : no HD1:sc= -1.42 X(o=-1.4,f=-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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.320 11.149 -2.622 1.00 0.00 N ATOM 45 CA PHE A 3 -8.967 10.644 -2.834 1.00 0.00 C ATOM 46 C PHE A 3 -8.875 9.172 -2.433 1.00 0.00 C ATOM 47 O PHE A 3 -8.932 8.838 -1.248 1.00 0.00 O ATOM 48 CB PHE A 3 -7.957 11.479 -2.038 1.00 0.00 C ATOM 49 CG PHE A 3 -6.577 11.500 -2.640 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.664 10.506 -2.337 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.195 12.515 -3.501 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.394 10.517 -2.881 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.926 12.535 -4.049 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.024 11.534 -3.738 1.00 0.00 C ATOM 0 HA PHE A 3 -8.729 10.727 -3.894 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.326 12.502 -1.962 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.895 11.086 -1.023 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.948 9.710 -1.665 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.896 13.299 -3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.693 9.733 -2.637 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.639 13.332 -4.719 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.032 11.548 -4.165 1.00 0.00 H new ATOM 64 N ALA A 4 -8.741 8.301 -3.433 1.00 0.00 N ATOM 65 CA ALA A 4 -8.648 6.869 -3.200 1.00 0.00 C ATOM 66 C ALA A 4 -7.262 6.334 -3.553 1.00 0.00 C ATOM 67 O ALA A 4 -6.589 6.862 -4.440 1.00 0.00 O ATOM 68 CB ALA A 4 -9.721 6.133 -3.990 1.00 0.00 C ATOM 0 H ALA A 4 -8.695 8.569 -4.416 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.810 6.692 -2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.639 5.062 -3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.706 6.480 -3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.588 6.329 -5.054 1.00 0.00 H new ATOM 74 N CYS A 5 -6.843 5.282 -2.848 1.00 0.00 N ATOM 75 CA CYS A 5 -5.537 4.667 -3.075 1.00 0.00 C ATOM 76 C CYS A 5 -5.460 4.022 -4.458 1.00 0.00 C ATOM 77 O CYS A 5 -6.484 3.664 -5.042 1.00 0.00 O ATOM 78 CB CYS A 5 -5.255 3.609 -2.004 1.00 0.00 C ATOM 79 SG CYS A 5 -5.496 4.182 -0.308 1.00 0.00 S ATOM 0 H CYS A 5 -7.393 4.838 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.786 5.455 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.902 2.750 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.228 3.262 -2.115 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.590 4.881 -0.238 1.00 0.00 H new ATOM 85 N PRO A 6 -4.237 3.852 -4.996 1.00 0.00 N ATOM 86 CA PRO A 6 -4.034 3.231 -6.312 1.00 0.00 C ATOM 87 C PRO A 6 -4.421 1.748 -6.326 1.00 0.00 C ATOM 88 O PRO A 6 -4.609 1.164 -7.395 1.00 0.00 O ATOM 89 CB PRO A 6 -2.531 3.394 -6.558 1.00 0.00 C ATOM 90 CG PRO A 6 -1.933 3.526 -5.200 1.00 0.00 C ATOM 91 CD PRO A 6 -2.960 4.239 -4.366 1.00 0.00 C ATOM 0 HA PRO A 6 -4.657 3.693 -7.078 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.122 2.534 -7.088 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.323 4.273 -7.168 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.699 2.548 -4.780 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.000 4.089 -5.237 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.916 3.929 -3.322 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.814 5.319 -4.384 1.00 0.00 H new ATOM 99 N GLU A 7 -4.534 1.142 -5.137 1.00 0.00 N ATOM 100 CA GLU A 7 -4.894 -0.270 -5.022 1.00 0.00 C ATOM 101 C GLU A 7 -6.361 -0.447 -4.617 1.00 0.00 C ATOM 102 O GLU A 7 -7.087 -1.217 -5.248 1.00 0.00 O ATOM 103 CB GLU A 7 -3.979 -0.971 -4.014 1.00 0.00 C ATOM 104 CG GLU A 7 -4.097 -2.487 -4.023 1.00 0.00 C ATOM 105 CD GLU A 7 -3.717 -3.111 -2.693 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.516 -3.381 -2.485 1.00 0.00 O ATOM 107 OE2 GLU A 7 -4.622 -3.330 -1.860 1.00 0.00 O ATOM 0 H GLU A 7 -4.381 1.610 -4.244 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.762 -0.726 -6.003 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.945 -0.696 -4.224 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.209 -0.605 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.121 -2.766 -4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.457 -2.893 -4.806 1.00 0.00 H new ATOM 114 N CYS A 8 -6.795 0.257 -3.563 1.00 0.00 N ATOM 115 CA CYS A 8 -8.180 0.144 -3.098 1.00 0.00 C ATOM 116 C CYS A 8 -9.025 1.349 -3.471 1.00 0.00 C ATOM 117 O CYS A 8 -8.521 2.432 -3.771 1.00 0.00 O ATOM 118 CB CYS A 8 -8.263 -0.075 -1.586 1.00 0.00 C ATOM 119 SG CYS A 8 -7.690 1.315 -0.574 1.00 0.00 S ATOM 0 H CYS A 8 -6.216 0.901 -3.024 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.582 -0.731 -3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.298 -0.293 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.676 -0.957 -1.330 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.779 0.901 0.256 1.00 0.00 H new ATOM 125 N PRO A 9 -10.346 1.143 -3.434 1.00 0.00 N ATOM 126 CA PRO A 9 -11.338 2.165 -3.745 1.00 0.00 C ATOM 127 C PRO A 9 -11.696 3.042 -2.536 1.00 0.00 C ATOM 128 O PRO A 9 -12.521 3.950 -2.649 1.00 0.00 O ATOM 129 CB PRO A 9 -12.540 1.324 -4.169 1.00 0.00 C ATOM 130 CG PRO A 9 -12.440 0.081 -3.343 1.00 0.00 C ATOM 131 CD PRO A 9 -10.972 -0.138 -3.067 1.00 0.00 C ATOM 0 HA PRO A 9 -10.985 2.872 -4.496 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.477 1.849 -3.983 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.508 1.096 -5.234 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.997 0.189 -2.412 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.866 -0.771 -3.873 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.795 -0.383 -2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.573 -0.962 -3.659 1.00 0.00 H new ATOM 139 N LYS A 10 -11.079 2.756 -1.381 1.00 0.00 N ATOM 140 CA LYS A 10 -11.337 3.505 -0.152 1.00 0.00 C ATOM 141 C LYS A 10 -11.146 5.003 -0.355 1.00 0.00 C ATOM 142 O LYS A 10 -10.095 5.450 -0.817 1.00 0.00 O ATOM 143 CB LYS A 10 -10.415 3.023 0.972 1.00 0.00 C ATOM 144 CG LYS A 10 -10.960 1.828 1.739 1.00 0.00 C ATOM 145 CD LYS A 10 -10.499 1.841 3.190 1.00 0.00 C ATOM 146 CE LYS A 10 -11.089 0.678 3.975 1.00 0.00 C ATOM 147 NZ LYS A 10 -12.504 0.928 4.368 1.00 0.00 N ATOM 0 H LYS A 10 -10.395 2.007 -1.276 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.376 3.325 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.446 2.760 0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.246 3.844 1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.049 1.836 1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.632 0.906 1.260 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.411 1.791 3.227 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.791 2.782 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.035 -0.229 3.373 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.490 0.504 4.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.866 0.111 4.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.554 1.779 4.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.082 1.069 3.515 1.00 0.00 H new ATOM 161 N ARG A 11 -12.170 5.770 0.007 1.00 0.00 N ATOM 162 CA ARG A 11 -12.126 7.222 -0.115 1.00 0.00 C ATOM 163 C ARG A 11 -11.723 7.855 1.216 1.00 0.00 C ATOM 164 O ARG A 11 -12.436 7.733 2.213 1.00 0.00 O ATOM 165 CB ARG A 11 -13.481 7.775 -0.578 1.00 0.00 C ATOM 166 CG ARG A 11 -14.674 7.231 0.197 1.00 0.00 C ATOM 167 CD ARG A 11 -15.880 8.154 0.089 1.00 0.00 C ATOM 168 NE ARG A 11 -16.973 7.545 -0.670 1.00 0.00 N ATOM 169 CZ ARG A 11 -18.061 8.205 -1.074 1.00 0.00 C ATOM 170 NH1 ARG A 11 -18.210 9.497 -0.794 1.00 0.00 N ATOM 171 NH2 ARG A 11 -19.006 7.569 -1.758 1.00 0.00 N ATOM 0 H ARG A 11 -13.044 5.407 0.389 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.379 7.477 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.468 8.861 -0.488 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.613 7.545 -1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.936 6.243 -0.183 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.402 7.108 1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.232 8.409 1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.581 9.086 -0.391 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.899 6.555 -0.905 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.490 9.991 -0.267 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -19.044 9.994 -1.106 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.900 6.578 -1.974 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.838 8.072 -2.067 1.00 0.00 H new ATOM 185 N PHE A 12 -10.574 8.526 1.222 1.00 0.00 N ATOM 186 CA PHE A 12 -10.070 9.180 2.428 1.00 0.00 C ATOM 187 C PHE A 12 -10.458 10.661 2.429 1.00 0.00 C ATOM 188 O PHE A 12 -11.284 11.093 1.623 1.00 0.00 O ATOM 189 CB PHE A 12 -8.543 9.043 2.525 1.00 0.00 C ATOM 190 CG PHE A 12 -8.025 7.622 2.545 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.325 6.731 1.522 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.217 7.186 3.584 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.834 5.437 1.540 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.719 5.894 3.604 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.028 5.019 2.582 1.00 0.00 C ATOM 0 H PHE A 12 -9.973 8.632 0.404 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.519 8.691 3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.093 9.565 1.681 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.205 9.549 3.430 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.950 7.052 0.702 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.973 7.863 4.389 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.081 4.754 0.740 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.089 5.571 4.419 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.641 4.011 2.597 1.00 0.00 H new ATOM 205 N MET A 13 -9.860 11.436 3.336 1.00 0.00 N ATOM 206 CA MET A 13 -10.145 12.866 3.433 1.00 0.00 C ATOM 207 C MET A 13 -9.069 13.701 2.732 1.00 0.00 C ATOM 208 O MET A 13 -9.378 14.718 2.109 1.00 0.00 O ATOM 209 CB MET A 13 -10.256 13.289 4.900 1.00 0.00 C ATOM 210 CG MET A 13 -11.138 14.508 5.116 1.00 0.00 C ATOM 211 SD MET A 13 -11.308 14.944 6.857 1.00 0.00 S ATOM 212 CE MET A 13 -12.972 15.608 6.877 1.00 0.00 C ATOM 0 H MET A 13 -9.176 11.096 4.012 1.00 0.00 H new ATOM 0 HA MET A 13 -11.096 13.047 2.932 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.653 12.456 5.481 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.258 13.500 5.285 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.719 15.355 4.573 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.125 14.316 4.696 1.00 0.00 H new ATOM 0 HE1 MET A 13 -13.226 15.923 7.889 1.00 0.00 H new ATOM 0 HE2 MET A 13 -13.030 16.464 6.205 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.674 14.841 6.549 1.00 0.00 H new ATOM 222 N ARG A 14 -7.810 13.271 2.843 1.00 0.00 N ATOM 223 CA ARG A 14 -6.693 13.986 2.223 1.00 0.00 C ATOM 224 C ARG A 14 -5.689 13.013 1.609 1.00 0.00 C ATOM 225 O ARG A 14 -5.642 11.842 1.980 1.00 0.00 O ATOM 226 CB ARG A 14 -5.987 14.866 3.260 1.00 0.00 C ATOM 227 CG ARG A 14 -6.799 16.077 3.694 1.00 0.00 C ATOM 228 CD ARG A 14 -7.433 15.862 5.060 1.00 0.00 C ATOM 229 NE ARG A 14 -8.389 16.918 5.394 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.048 18.110 5.894 1.00 0.00 C ATOM 231 NH1 ARG A 14 -6.770 18.410 6.115 1.00 0.00 N ATOM 232 NH2 ARG A 14 -8.991 19.004 6.172 1.00 0.00 N ATOM 0 H ARG A 14 -7.539 12.432 3.356 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.097 14.613 1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.755 14.262 4.138 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.037 15.206 2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.155 16.956 3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.577 16.277 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.939 14.897 5.077 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.653 15.826 5.820 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.379 16.733 5.235 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.042 17.728 5.903 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.519 19.322 6.497 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.972 18.780 6.004 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.734 19.914 6.554 1.00 0.00 H new ATOM 246 N SER A 15 -4.879 13.515 0.674 1.00 0.00 N ATOM 247 CA SER A 15 -3.863 12.695 0.010 1.00 0.00 C ATOM 248 C SER A 15 -2.940 12.031 1.035 1.00 0.00 C ATOM 249 O SER A 15 -2.597 10.857 0.898 1.00 0.00 O ATOM 250 CB SER A 15 -3.042 13.552 -0.962 1.00 0.00 C ATOM 251 OG SER A 15 -1.897 12.854 -1.428 1.00 0.00 O ATOM 0 H SER A 15 -4.907 14.485 0.360 1.00 0.00 H new ATOM 0 HA SER A 15 -4.372 11.911 -0.550 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.664 13.841 -1.809 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.732 14.472 -0.466 1.00 0.00 H new ATOM 0 HG SER A 15 -2.145 12.291 -2.191 1.00 0.00 H new ATOM 257 N ASP A 16 -2.549 12.791 2.063 1.00 0.00 N ATOM 258 CA ASP A 16 -1.671 12.274 3.116 1.00 0.00 C ATOM 259 C ASP A 16 -2.339 11.130 3.880 1.00 0.00 C ATOM 260 O ASP A 16 -1.671 10.167 4.264 1.00 0.00 O ATOM 261 CB ASP A 16 -1.253 13.385 4.088 1.00 0.00 C ATOM 262 CG ASP A 16 -2.380 14.350 4.417 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.614 15.285 3.621 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.025 14.173 5.470 1.00 0.00 O ATOM 0 H ASP A 16 -2.826 13.765 2.188 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.775 11.888 2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.890 12.933 5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.421 13.942 3.657 1.00 0.00 H new ATOM 269 N HIS A 17 -3.660 11.227 4.080 1.00 0.00 N ATOM 270 CA HIS A 17 -4.412 10.179 4.779 1.00 0.00 C ATOM 271 C HIS A 17 -4.172 8.820 4.117 1.00 0.00 C ATOM 272 O HIS A 17 -4.201 7.783 4.782 1.00 0.00 O ATOM 273 CB HIS A 17 -5.913 10.495 4.784 1.00 0.00 C ATOM 274 CG HIS A 17 -6.312 11.553 5.770 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.611 11.728 6.199 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.580 12.498 6.406 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.659 12.733 7.055 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.440 13.217 7.199 1.00 0.00 N ATOM 0 H HIS A 17 -4.227 12.016 3.769 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.060 10.142 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.210 10.814 3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.465 9.581 5.004 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.516 12.657 6.308 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.546 13.097 7.553 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.179 13.998 7.801 1.00 0.00 H new ATOM 287 N LEU A 18 -3.915 8.841 2.805 1.00 0.00 N ATOM 288 CA LEU A 18 -3.648 7.627 2.046 1.00 0.00 C ATOM 289 C LEU A 18 -2.169 7.314 2.067 1.00 0.00 C ATOM 290 O LEU A 18 -1.778 6.204 2.372 1.00 0.00 O ATOM 291 CB LEU A 18 -4.064 7.786 0.595 1.00 0.00 C ATOM 292 CG LEU A 18 -5.551 7.981 0.349 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.957 9.417 0.627 1.00 0.00 C ATOM 294 CD2 LEU A 18 -5.877 7.595 -1.077 1.00 0.00 C ATOM 0 H LEU A 18 -3.888 9.695 2.248 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.221 6.823 2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.531 8.639 0.176 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.737 6.904 0.045 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.114 7.341 1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.025 9.535 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.737 9.663 1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.401 10.086 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.943 7.734 -1.257 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.309 8.223 -1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.615 6.550 -1.240 1.00 0.00 H new ATOM 306 N SER A 19 -1.359 8.309 1.709 1.00 0.00 N ATOM 307 CA SER A 19 0.096 8.153 1.658 1.00 0.00 C ATOM 308 C SER A 19 0.623 7.284 2.807 1.00 0.00 C ATOM 309 O SER A 19 1.503 6.447 2.603 1.00 0.00 O ATOM 310 CB SER A 19 0.778 9.528 1.674 1.00 0.00 C ATOM 311 OG SER A 19 2.189 9.402 1.727 1.00 0.00 O ATOM 0 H SER A 19 -1.688 9.239 1.448 1.00 0.00 H new ATOM 0 HA SER A 19 0.337 7.642 0.726 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.494 10.088 0.783 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.429 10.099 2.534 1.00 0.00 H new ATOM 0 HG SER A 19 2.597 10.293 1.735 1.00 0.00 H new ATOM 317 N LYS A 20 0.073 7.478 4.007 1.00 0.00 N ATOM 318 CA LYS A 20 0.481 6.699 5.175 1.00 0.00 C ATOM 319 C LYS A 20 -0.196 5.324 5.188 1.00 0.00 C ATOM 320 O LYS A 20 0.380 4.348 5.674 1.00 0.00 O ATOM 321 CB LYS A 20 0.143 7.457 6.462 1.00 0.00 C ATOM 322 CG LYS A 20 0.856 6.921 7.695 1.00 0.00 C ATOM 323 CD LYS A 20 0.035 7.138 8.956 1.00 0.00 C ATOM 324 CE LYS A 20 -1.050 6.081 9.107 1.00 0.00 C ATOM 325 NZ LYS A 20 -1.854 6.277 10.346 1.00 0.00 N ATOM 0 H LYS A 20 -0.655 8.167 4.194 1.00 0.00 H new ATOM 0 HA LYS A 20 1.559 6.549 5.118 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.401 8.508 6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.933 7.412 6.628 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.053 5.857 7.568 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.822 7.414 7.800 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.691 7.114 9.826 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.421 8.127 8.928 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.709 6.112 8.239 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.592 5.092 9.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.581 5.536 10.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.231 6.222 11.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.313 7.210 10.318 1.00 0.00 H new ATOM 339 N HIS A 21 -1.416 5.254 4.647 1.00 0.00 N ATOM 340 CA HIS A 21 -2.174 4.004 4.592 1.00 0.00 C ATOM 341 C HIS A 21 -1.758 3.141 3.393 1.00 0.00 C ATOM 342 O HIS A 21 -1.786 1.923 3.481 1.00 0.00 O ATOM 343 CB HIS A 21 -3.685 4.310 4.552 1.00 0.00 C ATOM 344 CG HIS A 21 -4.528 3.300 3.818 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.607 2.647 4.374 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.455 2.869 2.533 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.146 1.861 3.427 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.486 1.961 2.288 1.00 0.00 N ATOM 0 H HIS A 21 -1.900 6.054 4.239 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.951 3.430 5.492 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.050 4.388 5.576 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.829 5.285 4.087 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.938 2.743 5.334 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.714 3.181 1.812 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -7.008 1.229 3.578 1.00 0.00 H new ATOM 356 N ILE A 22 -1.393 3.767 2.274 1.00 0.00 N ATOM 357 CA ILE A 22 -0.999 3.018 1.075 1.00 0.00 C ATOM 358 C ILE A 22 0.284 2.230 1.284 1.00 0.00 C ATOM 359 O ILE A 22 0.368 1.073 0.898 1.00 0.00 O ATOM 360 CB ILE A 22 -0.835 3.911 -0.175 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.218 5.258 0.180 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.172 4.110 -0.871 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.098 5.523 -0.519 1.00 0.00 C ATOM 0 H ILE A 22 -1.361 4.781 2.170 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.824 2.328 0.899 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.156 3.400 -0.858 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.922 6.050 -0.076 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.064 5.305 1.258 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.035 4.742 -1.749 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.570 3.143 -1.179 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.871 4.588 -0.185 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.479 6.499 -0.219 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.818 4.752 -0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.946 5.509 -1.598 1.00 0.00 H new ATOM 375 N THR A 23 1.281 2.857 1.883 1.00 0.00 N ATOM 376 CA THR A 23 2.561 2.188 2.127 1.00 0.00 C ATOM 377 C THR A 23 2.381 0.835 2.826 1.00 0.00 C ATOM 378 O THR A 23 3.212 -0.059 2.677 1.00 0.00 O ATOM 379 CB THR A 23 3.490 3.101 2.937 1.00 0.00 C ATOM 380 OG1 THR A 23 4.844 2.878 2.587 1.00 0.00 O ATOM 381 CG2 THR A 23 3.369 2.926 4.438 1.00 0.00 C ATOM 0 H THR A 23 1.237 3.822 2.210 1.00 0.00 H new ATOM 0 HA THR A 23 3.018 1.987 1.158 1.00 0.00 H new ATOM 0 HB THR A 23 3.174 4.114 2.686 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.420 3.471 3.113 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.057 3.606 4.940 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.348 3.148 4.749 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.614 1.898 4.705 1.00 0.00 H new ATOM 389 N LEU A 24 1.289 0.690 3.572 1.00 0.00 N ATOM 390 CA LEU A 24 0.990 -0.558 4.275 1.00 0.00 C ATOM 391 C LEU A 24 -0.128 -1.318 3.561 1.00 0.00 C ATOM 392 O LEU A 24 -0.050 -2.534 3.397 1.00 0.00 O ATOM 393 CB LEU A 24 0.574 -0.273 5.717 1.00 0.00 C ATOM 394 CG LEU A 24 -0.586 0.706 5.837 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.907 -0.025 6.033 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.346 1.706 6.957 1.00 0.00 C ATOM 0 H LEU A 24 0.593 1.423 3.707 1.00 0.00 H new ATOM 0 HA LEU A 24 1.892 -1.170 4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.297 -1.211 6.198 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.431 0.124 6.261 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.648 1.260 4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.716 0.701 6.115 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.091 -0.678 5.180 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.861 -0.622 6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.191 2.392 7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.240 1.175 7.903 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.565 2.269 6.753 1.00 0.00 H new ATOM 408 N HIS A 25 -1.165 -0.588 3.137 1.00 0.00 N ATOM 409 CA HIS A 25 -2.298 -1.191 2.438 1.00 0.00 C ATOM 410 C HIS A 25 -1.870 -1.705 1.065 1.00 0.00 C ATOM 411 O HIS A 25 -2.411 -2.699 0.575 1.00 0.00 O ATOM 412 CB HIS A 25 -3.475 -0.194 2.328 1.00 0.00 C ATOM 413 CG HIS A 25 -3.987 0.022 0.938 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.811 1.070 0.092 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.800 -0.868 0.278 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.507 0.826 -1.080 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.087 -0.348 -0.919 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.240 0.421 3.267 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.646 -2.044 3.020 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.295 -0.552 2.951 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.159 0.766 2.737 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.145 -1.818 0.659 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.563 1.466 -1.948 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.678 -0.800 -1.617 1.00 0.00 H new ATOM 425 N GLU A 26 -0.877 -1.048 0.462 1.00 0.00 N ATOM 426 CA GLU A 26 -0.367 -1.474 -0.830 1.00 0.00 C ATOM 427 C GLU A 26 0.504 -2.717 -0.660 1.00 0.00 C ATOM 428 O GLU A 26 0.719 -3.468 -1.614 1.00 0.00 O ATOM 429 CB GLU A 26 0.439 -0.350 -1.488 1.00 0.00 C ATOM 430 CG GLU A 26 0.878 -0.663 -2.909 1.00 0.00 C ATOM 431 CD GLU A 26 -0.288 -0.765 -3.873 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.838 0.291 -4.256 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.652 -1.900 -4.247 1.00 0.00 O ATOM 0 H GLU A 26 -0.417 -0.225 0.850 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.211 -1.715 -1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.162 0.560 -1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.321 -0.145 -0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.562 0.113 -3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.432 -1.601 -2.915 1.00 0.00 H new