USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 8 CYS SG : rot 171:sc= 0.15 USER MOD Set 1.2: A 11 CYS SG : rot 151:sc= -1.19 USER MOD Set 1.3: A 24 HIS :FLIP no HD1:sc= -0.848 F(o=-7.8!,f=-5.3) USER MOD Set 1.4: A 28 HIS :FLIP no HE2:sc= -3.4 F(o=-10!,f=-5.3) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -50:sc= 0.789 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.41) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 5.999 -7.749 -1.946 1.00 0.00 N ATOM 95 CA TYR A 6 5.871 -6.695 -2.969 1.00 0.00 C ATOM 96 C TYR A 6 5.929 -5.267 -2.406 1.00 0.00 C ATOM 97 O TYR A 6 5.561 -5.021 -1.260 1.00 0.00 O ATOM 98 CB TYR A 6 4.579 -6.913 -3.759 1.00 0.00 C ATOM 99 CG TYR A 6 4.872 -7.607 -5.087 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.228 -6.832 -6.183 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.749 -8.985 -5.209 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.463 -7.436 -7.410 1.00 0.00 C ATOM 103 CE2 TYR A 6 4.971 -9.591 -6.438 1.00 0.00 C ATOM 104 CZ TYR A 6 5.326 -8.809 -7.531 1.00 0.00 C ATOM 105 OH TYR A 6 5.521 -9.385 -8.741 1.00 0.00 O ATOM 0 HA TYR A 6 6.738 -6.782 -3.624 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.885 -7.516 -3.173 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.093 -5.955 -3.943 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.322 -5.761 -6.081 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.482 -9.583 -4.350 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.750 -6.840 -8.264 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.869 -10.661 -6.544 1.00 0.00 H new ATOM 0 HH TYR A 6 5.391 -10.353 -8.667 1.00 0.00 H new ATOM 115 N THR A 7 6.302 -4.349 -3.290 1.00 0.00 N ATOM 116 CA THR A 7 6.485 -2.907 -3.002 1.00 0.00 C ATOM 117 C THR A 7 5.349 -2.094 -3.662 1.00 0.00 C ATOM 118 O THR A 7 4.849 -2.493 -4.711 1.00 0.00 O ATOM 119 CB THR A 7 7.839 -2.460 -3.590 1.00 0.00 C ATOM 120 OG1 THR A 7 8.838 -3.464 -3.384 1.00 0.00 O ATOM 121 CG2 THR A 7 8.333 -1.164 -2.950 1.00 0.00 C ATOM 0 H THR A 7 6.495 -4.583 -4.264 1.00 0.00 H new ATOM 0 HA THR A 7 6.464 -2.738 -1.925 1.00 0.00 H new ATOM 0 HB THR A 7 7.677 -2.299 -4.656 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.689 -3.162 -3.766 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.289 -0.882 -3.391 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.605 -0.372 -3.125 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.458 -1.312 -1.877 1.00 0.00 H new ATOM 129 N CYS A 8 5.056 -0.897 -3.136 1.00 0.00 N ATOM 130 CA CYS A 8 3.982 -0.066 -3.652 1.00 0.00 C ATOM 131 C CYS A 8 4.596 1.012 -4.548 1.00 0.00 C ATOM 132 O CYS A 8 3.901 1.614 -5.366 1.00 0.00 O ATOM 133 CB CYS A 8 3.143 0.538 -2.523 1.00 0.00 C ATOM 134 SG CYS A 8 1.361 0.342 -2.893 1.00 0.00 S ATOM 0 H CYS A 8 5.557 -0.488 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 8 3.296 -0.676 -4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.383 0.049 -1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.384 1.594 -2.405 1.00 0.00 H new ATOM 0 HG CYS A 8 0.662 0.671 -1.847 1.00 0.00 H new ATOM 139 N SER A 9 5.933 1.112 -4.559 1.00 0.00 N ATOM 140 CA SER A 9 6.800 2.155 -5.166 1.00 0.00 C ATOM 141 C SER A 9 6.762 3.478 -4.388 1.00 0.00 C ATOM 142 O SER A 9 7.748 3.835 -3.747 1.00 0.00 O ATOM 143 CB SER A 9 6.614 2.398 -6.679 1.00 0.00 C ATOM 144 OG SER A 9 5.488 3.225 -7.003 1.00 0.00 O ATOM 0 H SER A 9 6.499 0.398 -4.100 1.00 0.00 H new ATOM 0 HA SER A 9 7.796 1.721 -5.077 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.518 2.861 -7.076 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.502 1.436 -7.180 1.00 0.00 H new ATOM 0 HG SER A 9 4.692 2.890 -6.540 1.00 0.00 H new ATOM 150 N PHE A 10 5.542 3.949 -4.160 1.00 0.00 N ATOM 151 CA PHE A 10 5.241 5.198 -3.438 1.00 0.00 C ATOM 152 C PHE A 10 5.568 5.168 -1.933 1.00 0.00 C ATOM 153 O PHE A 10 6.156 6.133 -1.446 1.00 0.00 O ATOM 154 CB PHE A 10 3.761 5.438 -3.646 1.00 0.00 C ATOM 155 CG PHE A 10 3.324 6.812 -4.145 1.00 0.00 C ATOM 156 CD1 PHE A 10 3.065 7.840 -3.247 1.00 0.00 C ATOM 157 CD2 PHE A 10 2.896 6.918 -5.463 1.00 0.00 C ATOM 158 CE1 PHE A 10 2.381 8.976 -3.671 1.00 0.00 C ATOM 159 CE2 PHE A 10 2.209 8.048 -5.884 1.00 0.00 C ATOM 160 CZ PHE A 10 1.952 9.079 -4.989 1.00 0.00 C ATOM 0 H PHE A 10 4.703 3.464 -4.479 1.00 0.00 H new ATOM 0 HA PHE A 10 5.872 5.995 -3.831 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.398 4.694 -4.355 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.255 5.250 -2.699 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.394 7.758 -2.222 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.098 6.119 -6.161 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.184 9.778 -2.975 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.874 8.126 -6.908 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.419 9.959 -5.317 1.00 0.00 H new ATOM 170 N CYS A 11 5.210 4.100 -1.204 1.00 0.00 N ATOM 171 CA CYS A 11 5.658 3.981 0.174 1.00 0.00 C ATOM 172 C CYS A 11 6.919 3.116 0.197 1.00 0.00 C ATOM 173 O CYS A 11 7.528 2.925 1.247 1.00 0.00 O ATOM 174 CB CYS A 11 4.561 3.414 1.077 1.00 0.00 C ATOM 175 SG CYS A 11 4.073 1.750 0.502 1.00 0.00 S ATOM 0 H CYS A 11 4.629 3.332 -1.541 1.00 0.00 H new ATOM 0 HA CYS A 11 5.890 4.970 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.917 3.362 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.696 4.077 1.072 1.00 0.00 H new ATOM 0 HG CYS A 11 3.654 1.047 1.512 1.00 0.00 H new ATOM 180 N LYS A 12 7.449 2.679 -0.951 1.00 0.00 N ATOM 181 CA LYS A 12 8.577 1.709 -1.023 1.00 0.00 C ATOM 182 C LYS A 12 8.656 0.601 0.062 1.00 0.00 C ATOM 183 O LYS A 12 9.647 -0.119 0.171 1.00 0.00 O ATOM 184 CB LYS A 12 9.932 2.426 -1.193 1.00 0.00 C ATOM 185 CG LYS A 12 10.226 3.547 -0.185 1.00 0.00 C ATOM 186 CD LYS A 12 11.693 3.978 -0.230 1.00 0.00 C ATOM 187 CE LYS A 12 12.524 3.197 0.791 1.00 0.00 C ATOM 188 NZ LYS A 12 13.959 3.358 0.529 1.00 0.00 N ATOM 0 H LYS A 12 7.115 2.982 -1.866 1.00 0.00 H new ATOM 0 HA LYS A 12 8.334 1.141 -1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.726 1.683 -1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.976 2.846 -2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.588 4.405 -0.398 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.977 3.207 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.093 3.816 -1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.769 5.046 -0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.292 3.545 1.798 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.259 2.141 0.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.503 2.820 1.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.180 3.004 -0.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.212 4.365 0.591 1.00 0.00 H new ATOM 202 N ARG A 13 7.496 0.303 0.644 1.00 0.00 N ATOM 203 CA ARG A 13 7.337 -0.674 1.731 1.00 0.00 C ATOM 204 C ARG A 13 6.892 -2.023 1.174 1.00 0.00 C ATOM 205 O ARG A 13 6.197 -2.102 0.159 1.00 0.00 O ATOM 206 CB ARG A 13 6.358 -0.154 2.799 1.00 0.00 C ATOM 207 CG ARG A 13 7.095 0.739 3.806 1.00 0.00 C ATOM 208 CD ARG A 13 6.207 1.743 4.559 1.00 0.00 C ATOM 209 NE ARG A 13 5.404 1.225 5.688 1.00 0.00 N ATOM 210 CZ ARG A 13 5.825 0.844 6.901 1.00 0.00 C ATOM 211 NH1 ARG A 13 7.106 0.707 7.213 1.00 0.00 N ATOM 212 NH2 ARG A 13 4.939 0.548 7.844 1.00 0.00 N ATOM 0 H ARG A 13 6.617 0.742 0.370 1.00 0.00 H new ATOM 0 HA ARG A 13 8.304 -0.813 2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.555 0.409 2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.895 -0.994 3.318 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.595 0.102 4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.873 1.290 3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.846 2.541 4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.525 2.196 3.839 1.00 0.00 H new ATOM 0 HE ARG A 13 4.401 1.148 5.521 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.824 0.895 6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.374 0.414 8.153 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.941 0.611 7.644 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.256 0.257 8.769 1.00 0.00 H new ATOM 226 N GLU A 14 7.659 -2.994 1.641 1.00 0.00 N ATOM 227 CA GLU A 14 7.415 -4.427 1.409 1.00 0.00 C ATOM 228 C GLU A 14 6.182 -4.929 2.181 1.00 0.00 C ATOM 229 O GLU A 14 6.034 -4.714 3.383 1.00 0.00 O ATOM 230 CB GLU A 14 8.656 -5.264 1.759 1.00 0.00 C ATOM 231 CG GLU A 14 9.153 -5.064 3.196 1.00 0.00 C ATOM 232 CD GLU A 14 9.844 -6.329 3.704 1.00 0.00 C ATOM 233 OE1 GLU A 14 9.102 -7.238 4.135 1.00 0.00 O ATOM 234 OE2 GLU A 14 11.087 -6.388 3.584 1.00 0.00 O ATOM 0 H GLU A 14 8.489 -2.815 2.206 1.00 0.00 H new ATOM 0 HA GLU A 14 7.209 -4.550 0.346 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.426 -6.319 1.608 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.460 -5.011 1.068 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.846 -4.224 3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.314 -4.815 3.846 1.00 0.00 H new ATOM 241 N PHE A 15 5.271 -5.488 1.405 1.00 0.00 N ATOM 242 CA PHE A 15 4.029 -6.120 1.886 1.00 0.00 C ATOM 243 C PHE A 15 3.976 -7.590 1.446 1.00 0.00 C ATOM 244 O PHE A 15 4.567 -7.962 0.435 1.00 0.00 O ATOM 245 CB PHE A 15 2.817 -5.414 1.275 1.00 0.00 C ATOM 246 CG PHE A 15 2.725 -3.913 1.537 1.00 0.00 C ATOM 247 CD1 PHE A 15 3.408 -3.025 0.719 1.00 0.00 C ATOM 248 CD2 PHE A 15 1.858 -3.437 2.512 1.00 0.00 C ATOM 249 CE1 PHE A 15 3.239 -1.660 0.882 1.00 0.00 C ATOM 250 CE2 PHE A 15 1.692 -2.068 2.679 1.00 0.00 C ATOM 251 CZ PHE A 15 2.391 -1.180 1.869 1.00 0.00 C ATOM 0 H PHE A 15 5.366 -5.522 0.390 1.00 0.00 H new ATOM 0 HA PHE A 15 4.012 -6.048 2.973 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.830 -5.576 0.197 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.913 -5.887 1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.072 -3.399 -0.046 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.315 -4.129 3.138 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.767 -0.970 0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.020 -1.694 3.437 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.274 -0.116 2.009 1.00 0.00 H new ATOM 261 N ARG A 16 3.048 -8.324 2.050 1.00 0.00 N ATOM 262 CA ARG A 16 2.851 -9.772 1.810 1.00 0.00 C ATOM 263 C ARG A 16 1.587 -10.123 0.994 1.00 0.00 C ATOM 264 O ARG A 16 1.059 -11.230 1.062 1.00 0.00 O ATOM 265 CB ARG A 16 2.844 -10.500 3.163 1.00 0.00 C ATOM 266 CG ARG A 16 1.803 -9.953 4.145 1.00 0.00 C ATOM 267 CD ARG A 16 1.763 -10.837 5.387 1.00 0.00 C ATOM 268 NE ARG A 16 1.680 -9.994 6.590 1.00 0.00 N ATOM 269 CZ ARG A 16 1.759 -10.427 7.848 1.00 0.00 C ATOM 270 NH1 ARG A 16 1.866 -11.717 8.140 1.00 0.00 N ATOM 271 NH2 ARG A 16 1.728 -9.564 8.850 1.00 0.00 N ATOM 0 H ARG A 16 2.396 -7.936 2.732 1.00 0.00 H new ATOM 0 HA ARG A 16 3.683 -10.106 1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.652 -11.560 2.996 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.833 -10.422 3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.052 -8.929 4.422 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.821 -9.926 3.673 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.905 -11.508 5.341 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.655 -11.462 5.430 1.00 0.00 H new ATOM 0 HE ARG A 16 1.551 -8.992 6.449 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.890 -12.409 7.391 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.924 -12.016 9.113 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.643 -8.565 8.661 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.789 -9.897 9.812 1.00 0.00 H new ATOM 285 N SER A 17 1.224 -9.212 0.096 1.00 0.00 N ATOM 286 CA SER A 17 -0.049 -9.290 -0.651 1.00 0.00 C ATOM 287 C SER A 17 0.145 -8.867 -2.115 1.00 0.00 C ATOM 288 O SER A 17 1.248 -8.521 -2.530 1.00 0.00 O ATOM 289 CB SER A 17 -1.093 -8.380 0.015 1.00 0.00 C ATOM 290 OG SER A 17 -1.307 -8.724 1.387 1.00 0.00 O ATOM 0 H SER A 17 1.793 -8.399 -0.141 1.00 0.00 H new ATOM 0 HA SER A 17 -0.395 -10.323 -0.635 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.765 -7.343 -0.052 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.035 -8.452 -0.528 1.00 0.00 H new ATOM 0 HG SER A 17 -1.976 -8.122 1.775 1.00 0.00 H new ATOM 296 N ALA A 18 -0.939 -8.934 -2.887 1.00 0.00 N ATOM 297 CA ALA A 18 -0.981 -8.397 -4.264 1.00 0.00 C ATOM 298 C ALA A 18 -2.109 -7.368 -4.456 1.00 0.00 C ATOM 299 O ALA A 18 -1.849 -6.167 -4.507 1.00 0.00 O ATOM 300 CB ALA A 18 -1.072 -9.538 -5.283 1.00 0.00 C ATOM 0 H ALA A 18 -1.815 -9.359 -2.585 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.048 -7.861 -4.437 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.102 -9.124 -6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.201 -10.186 -5.182 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.978 -10.117 -5.101 1.00 0.00 H new ATOM 306 N GLN A 19 -3.358 -7.836 -4.365 1.00 0.00 N ATOM 307 CA GLN A 19 -4.553 -6.978 -4.517 1.00 0.00 C ATOM 308 C GLN A 19 -4.603 -5.839 -3.481 1.00 0.00 C ATOM 309 O GLN A 19 -4.818 -4.685 -3.848 1.00 0.00 O ATOM 310 CB GLN A 19 -5.824 -7.825 -4.420 1.00 0.00 C ATOM 311 CG GLN A 19 -6.982 -7.112 -5.126 1.00 0.00 C ATOM 312 CD GLN A 19 -8.308 -7.251 -4.374 1.00 0.00 C ATOM 313 OE1 GLN A 19 -8.392 -7.150 -3.159 1.00 0.00 O ATOM 314 NE2 GLN A 19 -9.383 -7.407 -5.112 1.00 0.00 N ATOM 0 H GLN A 19 -3.576 -8.816 -4.185 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.489 -6.515 -5.502 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.656 -8.802 -4.874 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.076 -7.999 -3.374 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.740 -6.055 -5.235 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.095 -7.518 -6.131 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.298 -7.490 -6.125 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.302 -7.445 -4.672 1.00 0.00 H new ATOM 323 N ALA A 20 -4.217 -6.163 -2.241 1.00 0.00 N ATOM 324 CA ALA A 20 -4.060 -5.164 -1.168 1.00 0.00 C ATOM 325 C ALA A 20 -3.109 -4.021 -1.556 1.00 0.00 C ATOM 326 O ALA A 20 -3.508 -2.877 -1.409 1.00 0.00 O ATOM 327 CB ALA A 20 -3.603 -5.815 0.137 1.00 0.00 C ATOM 0 H ALA A 20 -4.005 -7.118 -1.951 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.047 -4.727 -1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.497 -5.051 0.907 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.342 -6.551 0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.644 -6.308 -0.019 1.00 0.00 H new ATOM 333 N LEU A 21 -2.033 -4.324 -2.284 1.00 0.00 N ATOM 334 CA LEU A 21 -1.075 -3.309 -2.779 1.00 0.00 C ATOM 335 C LEU A 21 -1.591 -2.475 -3.948 1.00 0.00 C ATOM 336 O LEU A 21 -1.397 -1.265 -3.937 1.00 0.00 O ATOM 337 CB LEU A 21 0.262 -3.903 -3.223 1.00 0.00 C ATOM 338 CG LEU A 21 1.157 -4.244 -2.041 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.785 -5.606 -1.467 1.00 0.00 C ATOM 340 CD2 LEU A 21 2.610 -4.196 -2.495 1.00 0.00 C ATOM 0 H LEU A 21 -1.793 -5.278 -2.552 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.941 -2.671 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.081 -4.802 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.775 -3.194 -3.873 1.00 0.00 H new ATOM 0 HG LEU A 21 1.018 -3.515 -1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.435 -5.835 -0.622 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.252 -5.589 -1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.906 -6.370 -2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.262 -4.439 -1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.765 -4.919 -3.296 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.845 -3.196 -2.859 1.00 0.00 H new ATOM 352 N GLY A 22 -2.233 -3.132 -4.926 1.00 0.00 N ATOM 353 CA GLY A 22 -2.904 -2.433 -6.046 1.00 0.00 C ATOM 354 C GLY A 22 -3.867 -1.356 -5.520 1.00 0.00 C ATOM 355 O GLY A 22 -3.661 -0.162 -5.744 1.00 0.00 O ATOM 0 H GLY A 22 -2.305 -4.149 -4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.157 -1.974 -6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.453 -3.153 -6.653 1.00 0.00 H new ATOM 359 N GLY A 23 -4.722 -1.806 -4.590 1.00 0.00 N ATOM 360 CA GLY A 23 -5.636 -0.919 -3.841 1.00 0.00 C ATOM 361 C GLY A 23 -4.901 0.100 -2.952 1.00 0.00 C ATOM 362 O GLY A 23 -5.248 1.282 -2.954 1.00 0.00 O ATOM 0 H GLY A 23 -4.802 -2.790 -4.334 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.271 -0.384 -4.547 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.293 -1.527 -3.219 1.00 0.00 H new ATOM 366 N HIS A 24 -3.814 -0.337 -2.310 1.00 0.00 N ATOM 367 CA HIS A 24 -3.124 0.475 -1.324 1.00 0.00 C ATOM 368 C HIS A 24 -2.361 1.597 -2.028 1.00 0.00 C ATOM 369 O HIS A 24 -2.201 2.686 -1.474 1.00 0.00 O ATOM 370 CB HIS A 24 -2.220 -0.391 -0.442 1.00 0.00 C ATOM 371 CG HIS A 24 -1.217 0.394 0.368 1.00 0.00 C ATOM 372 ND1 HIS A 24 -0.296 1.325 -0.014 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 -1.089 0.257 1.740 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 0.359 1.735 1.066 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 -0.132 1.073 2.153 1.00 0.00 N flip ATOM 0 H HIS A 24 -3.397 -1.255 -2.462 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.851 0.938 -0.657 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.843 -0.974 0.236 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.686 -1.101 -1.074 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.671 -0.403 2.366 1.00 0.00 H new ATOM 0 HE1 HIS A 24 1.150 2.471 1.081 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.183 1.187 3.116 1.00 0.00 H new ATOM 383 N MET A 25 -1.857 1.317 -3.234 1.00 0.00 N ATOM 384 CA MET A 25 -1.229 2.292 -4.152 1.00 0.00 C ATOM 385 C MET A 25 -2.220 3.361 -4.625 1.00 0.00 C ATOM 386 O MET A 25 -1.896 4.547 -4.636 1.00 0.00 O ATOM 387 CB MET A 25 -0.647 1.555 -5.364 1.00 0.00 C ATOM 388 CG MET A 25 0.733 2.095 -5.748 1.00 0.00 C ATOM 389 SD MET A 25 0.748 3.472 -6.945 1.00 0.00 S ATOM 390 CE MET A 25 1.186 2.539 -8.398 1.00 0.00 C ATOM 0 H MET A 25 -1.872 0.372 -3.618 1.00 0.00 H new ATOM 0 HA MET A 25 -0.436 2.799 -3.603 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.572 0.491 -5.141 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.326 1.656 -6.211 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.238 2.424 -4.840 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.320 1.275 -6.161 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.248 3.209 -9.256 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.151 2.057 -8.244 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.427 1.779 -8.585 1.00 0.00 H new ATOM 400 N ASN A 26 -3.439 2.927 -4.935 1.00 0.00 N ATOM 401 CA ASN A 26 -4.548 3.832 -5.293 1.00 0.00 C ATOM 402 C ASN A 26 -4.975 4.745 -4.122 1.00 0.00 C ATOM 403 O ASN A 26 -5.473 5.843 -4.354 1.00 0.00 O ATOM 404 CB ASN A 26 -5.731 3.005 -5.807 1.00 0.00 C ATOM 405 CG ASN A 26 -6.732 3.854 -6.594 1.00 0.00 C ATOM 406 OD1 ASN A 26 -6.652 4.010 -7.803 1.00 0.00 O ATOM 407 ND2 ASN A 26 -7.689 4.441 -5.910 1.00 0.00 N ATOM 0 H ASN A 26 -3.694 1.940 -4.948 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.196 4.498 -6.081 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.361 2.201 -6.443 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.238 2.537 -4.964 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.370 5.031 -6.389 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.751 4.307 -4.901 1.00 0.00 H new ATOM 414 N VAL A 27 -4.888 4.243 -2.885 1.00 0.00 N ATOM 415 CA VAL A 27 -5.157 5.060 -1.683 1.00 0.00 C ATOM 416 C VAL A 27 -4.097 6.154 -1.395 1.00 0.00 C ATOM 417 O VAL A 27 -4.218 6.891 -0.416 1.00 0.00 O ATOM 418 CB VAL A 27 -5.511 4.166 -0.472 1.00 0.00 C ATOM 419 CG1 VAL A 27 -4.335 3.704 0.397 1.00 0.00 C ATOM 420 CG2 VAL A 27 -6.590 4.829 0.386 1.00 0.00 C ATOM 0 H VAL A 27 -4.634 3.276 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.045 5.653 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.887 3.246 -0.918 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.707 3.085 1.213 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.639 3.125 -0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.821 4.574 0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.827 4.186 1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.226 5.790 0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.487 4.984 -0.213 1.00 0.00 H new ATOM 430 N HIS A 28 -2.978 6.127 -2.132 1.00 0.00 N ATOM 431 CA HIS A 28 -1.941 7.136 -1.996 1.00 0.00 C ATOM 432 C HIS A 28 -2.507 8.505 -2.384 1.00 0.00 C ATOM 433 O HIS A 28 -3.607 8.596 -2.927 1.00 0.00 O ATOM 434 CB HIS A 28 -0.701 6.754 -2.805 1.00 0.00 C ATOM 435 CG HIS A 28 0.084 5.606 -2.221 1.00 0.00 C ATOM 436 ND1 HIS A 28 0.843 4.646 -2.825 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 0.139 5.351 -0.862 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 1.338 3.849 -1.886 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 0.903 4.283 -0.668 1.00 0.00 N flip ATOM 0 H HIS A 28 -2.776 5.410 -2.829 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.618 7.196 -0.957 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.007 6.493 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.049 7.624 -2.883 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.003 4.556 -3.828 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.355 5.923 -0.091 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.979 2.997 -2.058 1.00 0.00 H new