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 129:sc= -1.23 USER MOD Set 1.2: A 8 CYS SG : rot -125:sc= -2.91 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11! C(o=-27!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -11.4! C(o=-30!,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 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -1.94 K(o=-1.9,f=-3.6!) 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 80:sc= 0.0351 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.019 11.268 -1.982 1.00 0.00 N ATOM 45 CA PHE A 3 -8.772 10.624 -2.391 1.00 0.00 C ATOM 46 C PHE A 3 -8.866 9.106 -2.244 1.00 0.00 C ATOM 47 O PHE A 3 -9.226 8.597 -1.180 1.00 0.00 O ATOM 48 CB PHE A 3 -7.594 11.164 -1.571 1.00 0.00 C ATOM 49 CG PHE A 3 -6.315 11.283 -2.357 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.220 12.164 -3.422 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.210 10.514 -2.029 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.046 12.274 -4.144 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.035 10.620 -2.747 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.953 11.501 -3.806 1.00 0.00 C ATOM 0 HA PHE A 3 -8.603 10.856 -3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -7.858 12.144 -1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.426 10.508 -0.717 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.072 12.771 -3.691 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.268 9.823 -1.201 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.984 12.964 -4.972 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.182 10.014 -2.480 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.036 11.586 -4.369 1.00 0.00 H new ATOM 64 N ALA A 4 -8.536 8.392 -3.322 1.00 0.00 N ATOM 65 CA ALA A 4 -8.577 6.938 -3.329 1.00 0.00 C ATOM 66 C ALA A 4 -7.200 6.347 -3.624 1.00 0.00 C ATOM 67 O ALA A 4 -6.499 6.804 -4.529 1.00 0.00 O ATOM 68 CB ALA A 4 -9.599 6.439 -4.340 1.00 0.00 C ATOM 0 H ALA A 4 -8.236 8.806 -4.205 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.878 6.606 -2.335 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.616 5.349 -4.332 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.586 6.820 -4.078 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.327 6.790 -5.335 1.00 0.00 H new ATOM 74 N CYS A 5 -6.818 5.330 -2.848 1.00 0.00 N ATOM 75 CA CYS A 5 -5.524 4.668 -3.014 1.00 0.00 C ATOM 76 C CYS A 5 -5.379 4.076 -4.414 1.00 0.00 C ATOM 77 O CYS A 5 -6.370 3.726 -5.056 1.00 0.00 O ATOM 78 CB CYS A 5 -5.358 3.555 -1.975 1.00 0.00 C ATOM 79 SG CYS A 5 -5.659 4.071 -0.270 1.00 0.00 S ATOM 0 H CYS A 5 -7.390 4.946 -2.096 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.749 5.421 -2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.040 2.741 -2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.346 3.156 -2.047 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.505 3.256 0.287 1.00 0.00 H new ATOM 85 N PRO A 6 -4.131 3.938 -4.902 1.00 0.00 N ATOM 86 CA PRO A 6 -3.862 3.362 -6.222 1.00 0.00 C ATOM 87 C PRO A 6 -4.272 1.888 -6.291 1.00 0.00 C ATOM 88 O PRO A 6 -4.530 1.357 -7.373 1.00 0.00 O ATOM 89 CB PRO A 6 -2.341 3.504 -6.390 1.00 0.00 C ATOM 90 CG PRO A 6 -1.908 4.457 -5.326 1.00 0.00 C ATOM 91 CD PRO A 6 -2.893 4.309 -4.204 1.00 0.00 C ATOM 0 HA PRO A 6 -4.428 3.863 -7.007 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.843 2.541 -6.280 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.089 3.882 -7.381 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.897 4.230 -4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.897 5.480 -5.701 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.584 3.542 -3.494 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.008 5.236 -3.642 1.00 0.00 H new ATOM 99 N GLU A 7 -4.329 1.234 -5.125 1.00 0.00 N ATOM 100 CA GLU A 7 -4.704 -0.169 -5.039 1.00 0.00 C ATOM 101 C GLU A 7 -6.196 -0.327 -4.734 1.00 0.00 C ATOM 102 O GLU A 7 -6.916 -0.992 -5.480 1.00 0.00 O ATOM 103 CB GLU A 7 -3.872 -0.867 -3.961 1.00 0.00 C ATOM 104 CG GLU A 7 -2.371 -0.828 -4.214 1.00 0.00 C ATOM 105 CD GLU A 7 -1.713 0.428 -3.666 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.865 0.703 -2.455 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.045 1.137 -4.446 1.00 0.00 O ATOM 0 H GLU A 7 -4.117 1.665 -4.225 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.506 -0.633 -6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.080 -0.401 -2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.191 -1.907 -3.887 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.908 -1.703 -3.759 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.186 -0.891 -5.286 1.00 0.00 H new ATOM 114 N CYS A 8 -6.658 0.280 -3.630 1.00 0.00 N ATOM 115 CA CYS A 8 -8.067 0.184 -3.243 1.00 0.00 C ATOM 116 C CYS A 8 -8.841 1.460 -3.520 1.00 0.00 C ATOM 117 O CYS A 8 -8.277 2.537 -3.707 1.00 0.00 O ATOM 118 CB CYS A 8 -8.227 -0.190 -1.765 1.00 0.00 C ATOM 119 SG CYS A 8 -7.710 1.088 -0.587 1.00 0.00 S ATOM 0 H CYS A 8 -6.081 0.836 -2.998 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.484 -0.610 -3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.273 -0.432 -1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.651 -1.095 -1.571 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.826 0.594 0.229 1.00 0.00 H new ATOM 125 N PRO A 9 -10.170 1.319 -3.541 1.00 0.00 N ATOM 126 CA PRO A 9 -11.105 2.414 -3.787 1.00 0.00 C ATOM 127 C PRO A 9 -11.473 3.199 -2.518 1.00 0.00 C ATOM 128 O PRO A 9 -12.308 4.104 -2.568 1.00 0.00 O ATOM 129 CB PRO A 9 -12.326 1.670 -4.324 1.00 0.00 C ATOM 130 CG PRO A 9 -12.312 0.357 -3.609 1.00 0.00 C ATOM 131 CD PRO A 9 -10.865 0.040 -3.316 1.00 0.00 C ATOM 0 HA PRO A 9 -10.690 3.169 -4.455 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.245 2.221 -4.124 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.264 1.534 -5.404 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.891 0.412 -2.687 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.763 -0.423 -4.223 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.732 -0.312 -2.293 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.486 -0.742 -3.974 1.00 0.00 H new ATOM 139 N LYS A 10 -10.857 2.839 -1.385 1.00 0.00 N ATOM 140 CA LYS A 10 -11.126 3.494 -0.105 1.00 0.00 C ATOM 141 C LYS A 10 -11.031 5.013 -0.206 1.00 0.00 C ATOM 142 O LYS A 10 -10.036 5.557 -0.691 1.00 0.00 O ATOM 143 CB LYS A 10 -10.155 2.996 0.966 1.00 0.00 C ATOM 144 CG LYS A 10 -10.557 1.669 1.586 1.00 0.00 C ATOM 145 CD LYS A 10 -9.801 1.410 2.879 1.00 0.00 C ATOM 146 CE LYS A 10 -10.402 0.250 3.659 1.00 0.00 C ATOM 147 NZ LYS A 10 -11.633 0.650 4.398 1.00 0.00 N ATOM 0 H LYS A 10 -10.165 2.092 -1.332 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.148 3.236 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.163 2.895 0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.080 3.747 1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.629 1.667 1.783 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.361 0.862 0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.757 1.195 2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.815 2.309 3.495 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.639 -0.563 2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.664 -0.133 4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.009 -0.170 4.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.403 1.408 5.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.347 0.991 3.724 1.00 0.00 H new ATOM 161 N ARG A 11 -12.070 5.685 0.279 1.00 0.00 N ATOM 162 CA ARG A 11 -12.124 7.143 0.280 1.00 0.00 C ATOM 163 C ARG A 11 -11.805 7.673 1.676 1.00 0.00 C ATOM 164 O ARG A 11 -12.534 7.401 2.633 1.00 0.00 O ATOM 165 CB ARG A 11 -13.503 7.637 -0.179 1.00 0.00 C ATOM 166 CG ARG A 11 -14.674 6.955 0.516 1.00 0.00 C ATOM 167 CD ARG A 11 -15.575 7.962 1.211 1.00 0.00 C ATOM 168 NE ARG A 11 -16.807 7.348 1.709 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.882 7.105 0.954 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.887 7.414 -0.342 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.959 6.547 1.497 1.00 0.00 N ATOM 0 H ARG A 11 -12.894 5.238 0.680 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.380 7.520 -0.421 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.568 8.711 -0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.593 7.482 -1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -15.253 6.391 -0.215 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.297 6.238 1.246 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.036 8.417 2.042 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.825 8.764 0.516 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.847 7.089 2.695 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.064 7.841 -0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.714 7.224 -0.908 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.963 6.305 2.488 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.781 6.360 0.923 1.00 0.00 H new ATOM 185 N PHE A 12 -10.704 8.416 1.790 1.00 0.00 N ATOM 186 CA PHE A 12 -10.282 8.963 3.079 1.00 0.00 C ATOM 187 C PHE A 12 -10.738 10.422 3.226 1.00 0.00 C ATOM 188 O PHE A 12 -11.897 10.677 3.558 1.00 0.00 O ATOM 189 CB PHE A 12 -8.755 8.848 3.246 1.00 0.00 C ATOM 190 CG PHE A 12 -8.211 7.443 3.142 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.432 6.671 2.010 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.458 6.902 4.174 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.921 5.392 1.912 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.942 5.623 4.079 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.174 4.867 2.947 1.00 0.00 C ATOM 0 H PHE A 12 -10.091 8.652 1.010 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.755 8.379 3.868 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.273 9.466 2.489 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.478 9.259 4.217 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.012 7.076 1.194 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.273 7.487 5.063 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.106 4.803 1.026 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.357 5.215 4.890 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.772 3.867 2.872 1.00 0.00 H new ATOM 205 N MET A 13 -9.831 11.373 2.979 1.00 0.00 N ATOM 206 CA MET A 13 -10.151 12.796 3.082 1.00 0.00 C ATOM 207 C MET A 13 -9.131 13.637 2.315 1.00 0.00 C ATOM 208 O MET A 13 -9.498 14.488 1.504 1.00 0.00 O ATOM 209 CB MET A 13 -10.193 13.228 4.552 1.00 0.00 C ATOM 210 CG MET A 13 -11.533 13.805 4.978 1.00 0.00 C ATOM 211 SD MET A 13 -11.514 14.421 6.673 1.00 0.00 S ATOM 212 CE MET A 13 -12.232 13.033 7.549 1.00 0.00 C ATOM 0 H MET A 13 -8.867 11.180 2.706 1.00 0.00 H new ATOM 0 HA MET A 13 -11.134 12.957 2.639 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.960 12.369 5.181 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.415 13.971 4.726 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.806 14.616 4.303 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.302 13.038 4.882 1.00 0.00 H new ATOM 0 HE1 MET A 13 -12.287 13.263 8.613 1.00 0.00 H new ATOM 0 HE2 MET A 13 -13.235 12.841 7.167 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.612 12.149 7.401 1.00 0.00 H new ATOM 222 N ARG A 14 -7.847 13.384 2.582 1.00 0.00 N ATOM 223 CA ARG A 14 -6.757 14.104 1.927 1.00 0.00 C ATOM 224 C ARG A 14 -5.782 13.130 1.268 1.00 0.00 C ATOM 225 O ARG A 14 -5.919 11.916 1.409 1.00 0.00 O ATOM 226 CB ARG A 14 -6.013 14.974 2.945 1.00 0.00 C ATOM 227 CG ARG A 14 -6.816 16.170 3.431 1.00 0.00 C ATOM 228 CD ARG A 14 -7.111 16.075 4.919 1.00 0.00 C ATOM 229 NE ARG A 14 -6.688 17.274 5.643 1.00 0.00 N ATOM 230 CZ ARG A 14 -5.448 17.479 6.096 1.00 0.00 C ATOM 231 NH1 ARG A 14 -4.495 16.568 5.905 1.00 0.00 N ATOM 232 NH2 ARG A 14 -5.158 18.602 6.745 1.00 0.00 N ATOM 0 H ARG A 14 -7.538 12.680 3.253 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.186 14.742 1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.738 14.360 3.802 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.085 15.329 2.497 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.264 17.088 3.226 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.752 16.231 2.876 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.180 15.921 5.067 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.603 15.204 5.334 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.384 18.000 5.813 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.708 15.703 5.408 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.552 16.735 6.255 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.881 19.305 6.896 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.212 18.761 7.092 1.00 0.00 H new ATOM 246 N SER A 15 -4.796 13.672 0.551 1.00 0.00 N ATOM 247 CA SER A 15 -3.798 12.849 -0.127 1.00 0.00 C ATOM 248 C SER A 15 -2.917 12.102 0.876 1.00 0.00 C ATOM 249 O SER A 15 -2.645 10.913 0.706 1.00 0.00 O ATOM 250 CB SER A 15 -2.931 13.715 -1.044 1.00 0.00 C ATOM 251 OG SER A 15 -2.403 14.835 -0.351 1.00 0.00 O ATOM 0 H SER A 15 -4.669 14.676 0.426 1.00 0.00 H new ATOM 0 HA SER A 15 -4.328 12.110 -0.728 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.114 13.116 -1.447 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.524 14.057 -1.892 1.00 0.00 H new ATOM 0 HG SER A 15 -1.853 15.368 -0.962 1.00 0.00 H new ATOM 257 N ASP A 16 -2.478 12.807 1.922 1.00 0.00 N ATOM 258 CA ASP A 16 -1.628 12.211 2.955 1.00 0.00 C ATOM 259 C ASP A 16 -2.369 11.116 3.727 1.00 0.00 C ATOM 260 O ASP A 16 -1.755 10.139 4.162 1.00 0.00 O ATOM 261 CB ASP A 16 -1.117 13.284 3.925 1.00 0.00 C ATOM 262 CG ASP A 16 -2.236 14.101 4.548 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.817 14.954 3.842 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.529 13.890 5.743 1.00 0.00 O ATOM 0 H ASP A 16 -2.697 13.791 2.076 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.775 11.755 2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.540 12.806 4.716 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.438 13.952 3.395 1.00 0.00 H new ATOM 269 N HIS A 17 -3.688 11.277 3.885 1.00 0.00 N ATOM 270 CA HIS A 17 -4.507 10.287 4.594 1.00 0.00 C ATOM 271 C HIS A 17 -4.292 8.889 4.013 1.00 0.00 C ATOM 272 O HIS A 17 -4.312 7.895 4.741 1.00 0.00 O ATOM 273 CB HIS A 17 -5.991 10.658 4.510 1.00 0.00 C ATOM 274 CG HIS A 17 -6.406 11.713 5.489 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.666 11.768 6.044 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.721 12.757 6.012 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.739 12.801 6.866 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.572 13.416 6.864 1.00 0.00 N ATOM 0 H HIS A 17 -4.209 12.080 3.533 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.199 10.284 5.640 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.213 11.005 3.501 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.590 9.763 4.679 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.696 13.022 5.799 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.606 13.092 7.441 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.339 14.247 7.408 1.00 0.00 H new ATOM 287 N LEU A 18 -4.074 8.829 2.698 1.00 0.00 N ATOM 288 CA LEU A 18 -3.840 7.564 2.010 1.00 0.00 C ATOM 289 C LEU A 18 -2.356 7.260 1.957 1.00 0.00 C ATOM 290 O LEU A 18 -1.947 6.141 2.212 1.00 0.00 O ATOM 291 CB LEU A 18 -4.366 7.614 0.582 1.00 0.00 C ATOM 292 CG LEU A 18 -5.872 7.791 0.425 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.339 9.095 1.049 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.232 7.751 -1.044 1.00 0.00 C ATOM 0 H LEU A 18 -4.055 9.647 2.089 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.365 6.788 2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.869 8.433 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.075 6.693 0.077 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.376 6.976 0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.417 9.194 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.098 9.097 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.838 9.931 0.562 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.309 7.877 -1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.715 8.555 -1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.932 6.792 -1.466 1.00 0.00 H new ATOM 306 N SER A 19 -1.561 8.270 1.600 1.00 0.00 N ATOM 307 CA SER A 19 -0.105 8.123 1.491 1.00 0.00 C ATOM 308 C SER A 19 0.471 7.271 2.628 1.00 0.00 C ATOM 309 O SER A 19 1.368 6.455 2.404 1.00 0.00 O ATOM 310 CB SER A 19 0.567 9.502 1.468 1.00 0.00 C ATOM 311 OG SER A 19 1.980 9.385 1.452 1.00 0.00 O ATOM 0 H SER A 19 -1.902 9.206 1.380 1.00 0.00 H new ATOM 0 HA SER A 19 0.104 7.605 0.555 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.236 10.056 0.590 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.257 10.075 2.342 1.00 0.00 H new ATOM 0 HG SER A 19 2.382 10.279 1.436 1.00 0.00 H new ATOM 317 N LYS A 20 -0.055 7.449 3.841 1.00 0.00 N ATOM 318 CA LYS A 20 0.402 6.678 4.996 1.00 0.00 C ATOM 319 C LYS A 20 -0.266 5.299 5.033 1.00 0.00 C ATOM 320 O LYS A 20 0.326 4.331 5.509 1.00 0.00 O ATOM 321 CB LYS A 20 0.112 7.433 6.297 1.00 0.00 C ATOM 322 CG LYS A 20 0.825 6.855 7.510 1.00 0.00 C ATOM 323 CD LYS A 20 0.796 7.816 8.689 1.00 0.00 C ATOM 324 CE LYS A 20 1.492 7.226 9.907 1.00 0.00 C ATOM 325 NZ LYS A 20 0.592 6.332 10.688 1.00 0.00 N ATOM 0 H LYS A 20 -0.796 8.119 4.048 1.00 0.00 H new ATOM 0 HA LYS A 20 1.479 6.540 4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.407 8.475 6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.963 7.425 6.480 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.354 5.914 7.795 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.859 6.628 7.251 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.281 8.751 8.409 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.238 8.055 8.940 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.370 6.665 9.586 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.846 8.033 10.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.106 5.952 11.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.234 6.872 11.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.274 5.547 10.085 1.00 0.00 H new ATOM 339 N HIS A 21 -1.500 5.221 4.525 1.00 0.00 N ATOM 340 CA HIS A 21 -2.250 3.965 4.496 1.00 0.00 C ATOM 341 C HIS A 21 -1.832 3.083 3.311 1.00 0.00 C ATOM 342 O HIS A 21 -1.869 1.866 3.413 1.00 0.00 O ATOM 343 CB HIS A 21 -3.762 4.257 4.456 1.00 0.00 C ATOM 344 CG HIS A 21 -4.595 3.204 3.776 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.604 2.497 4.393 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.576 2.775 2.490 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.157 1.683 3.480 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.570 1.815 2.305 1.00 0.00 N ATOM 0 H HIS A 21 -2.000 6.016 4.128 1.00 0.00 H new ATOM 0 HA HIS A 21 -2.020 3.411 5.406 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.121 4.379 5.478 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.920 5.208 3.948 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.882 2.578 5.371 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.896 3.123 1.727 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.976 1.008 3.681 1.00 0.00 H new ATOM 356 N ILE A 22 -1.454 3.691 2.187 1.00 0.00 N ATOM 357 CA ILE A 22 -1.054 2.921 1.002 1.00 0.00 C ATOM 358 C ILE A 22 0.205 2.104 1.246 1.00 0.00 C ATOM 359 O ILE A 22 0.254 0.930 0.900 1.00 0.00 O ATOM 360 CB ILE A 22 -0.847 3.797 -0.255 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.212 5.135 0.104 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.168 4.008 -0.984 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.141 5.358 -0.537 1.00 0.00 C ATOM 0 H ILE A 22 -1.415 4.703 2.069 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.891 2.249 0.815 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.164 3.271 -0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.884 5.939 -0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.106 5.198 1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.002 4.627 -1.866 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.574 3.043 -1.289 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.875 4.505 -0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.531 6.330 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.829 4.576 -0.216 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.039 5.328 -1.622 1.00 0.00 H new ATOM 375 N THR A 23 1.220 2.722 1.827 1.00 0.00 N ATOM 376 CA THR A 23 2.482 2.028 2.099 1.00 0.00 C ATOM 377 C THR A 23 2.269 0.723 2.882 1.00 0.00 C ATOM 378 O THR A 23 3.083 -0.192 2.788 1.00 0.00 O ATOM 379 CB THR A 23 3.452 2.951 2.847 1.00 0.00 C ATOM 380 OG1 THR A 23 3.667 4.148 2.118 1.00 0.00 O ATOM 381 CG2 THR A 23 4.807 2.323 3.103 1.00 0.00 C ATOM 0 H THR A 23 1.202 3.699 2.121 1.00 0.00 H new ATOM 0 HA THR A 23 2.917 1.760 1.136 1.00 0.00 H new ATOM 0 HB THR A 23 2.975 3.149 3.807 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.914 4.758 2.261 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.442 3.031 3.635 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.683 1.423 3.705 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.272 2.062 2.153 1.00 0.00 H new ATOM 389 N LEU A 24 1.173 0.637 3.636 1.00 0.00 N ATOM 390 CA LEU A 24 0.858 -0.567 4.409 1.00 0.00 C ATOM 391 C LEU A 24 -0.256 -1.364 3.732 1.00 0.00 C ATOM 392 O LEU A 24 -0.193 -2.592 3.660 1.00 0.00 O ATOM 393 CB LEU A 24 0.420 -0.197 5.825 1.00 0.00 C ATOM 394 CG LEU A 24 -0.751 0.776 5.864 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.070 0.051 6.092 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.532 1.854 6.915 1.00 0.00 C ATOM 0 H LEU A 24 0.487 1.387 3.729 1.00 0.00 H new ATOM 0 HA LEU A 24 1.760 -1.178 4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.145 -1.106 6.361 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.265 0.242 6.355 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.806 1.262 4.890 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.884 0.775 6.114 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.239 -0.660 5.283 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.033 -0.482 7.042 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.383 2.535 6.921 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.431 1.390 7.896 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.376 2.410 6.682 1.00 0.00 H new ATOM 408 N HIS A 25 -1.278 -0.655 3.239 1.00 0.00 N ATOM 409 CA HIS A 25 -2.403 -1.294 2.573 1.00 0.00 C ATOM 410 C HIS A 25 -1.964 -1.903 1.246 1.00 0.00 C ATOM 411 O HIS A 25 -2.521 -2.915 0.814 1.00 0.00 O ATOM 412 CB HIS A 25 -3.577 -0.310 2.395 1.00 0.00 C ATOM 413 CG HIS A 25 -4.035 -0.104 0.983 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.877 0.965 0.158 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.786 -1.019 0.282 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.523 0.711 -1.039 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.057 -0.490 -0.916 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.343 0.362 3.292 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.762 -2.106 3.206 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.421 -0.668 2.984 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.286 0.655 2.809 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.100 -1.990 0.636 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.579 1.362 -1.899 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.605 -0.954 -1.640 1.00 0.00 H new ATOM 425 N GLU A 26 -0.934 -1.322 0.623 1.00 0.00 N ATOM 426 CA GLU A 26 -0.417 -1.872 -0.620 1.00 0.00 C ATOM 427 C GLU A 26 0.229 -3.230 -0.336 1.00 0.00 C ATOM 428 O GLU A 26 0.375 -4.056 -1.240 1.00 0.00 O ATOM 429 CB GLU A 26 0.588 -0.917 -1.279 1.00 0.00 C ATOM 430 CG GLU A 26 1.954 -0.884 -0.609 1.00 0.00 C ATOM 431 CD GLU A 26 3.045 -1.464 -1.488 1.00 0.00 C ATOM 432 OE1 GLU A 26 3.113 -2.706 -1.611 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.833 -0.677 -2.053 1.00 0.00 O ATOM 0 H GLU A 26 -0.453 -0.486 0.956 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.243 -2.001 -1.320 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.715 -1.206 -2.322 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.170 0.090 -1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.206 0.146 -0.354 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.910 -1.442 0.326 1.00 0.00 H new