USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 15 CYS SG : rot 154:sc= -0.381 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.0746 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.166 K(o=-3.4,f=-5.4) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.101 K(o=-3.4,f=-5.3!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.79! C(o=-3.4!,f=-5.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-2.1) USER MOD Single : A 30 GLN : amide:sc= -0.039 K(o=-0.039,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.293 -10.505 3.329 1.00 0.00 N ATOM 103 CA LYS A 11 -11.082 -9.281 3.246 1.00 0.00 C ATOM 104 C LYS A 11 -10.881 -8.594 1.900 1.00 0.00 C ATOM 105 O LYS A 11 -9.853 -8.754 1.241 1.00 0.00 O ATOM 106 CB LYS A 11 -10.700 -8.327 4.380 1.00 0.00 C ATOM 107 CG LYS A 11 -11.527 -8.517 5.640 1.00 0.00 C ATOM 108 CD LYS A 11 -11.102 -9.760 6.404 1.00 0.00 C ATOM 109 CE LYS A 11 -11.886 -10.984 5.958 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.991 -12.001 7.041 1.00 0.00 N ATOM 0 HA LYS A 11 -12.134 -9.549 3.343 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.647 -8.468 4.622 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.813 -7.300 4.033 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.422 -7.641 6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.582 -8.594 5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.037 -9.934 6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.251 -9.601 7.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.886 -10.681 5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.402 -11.428 5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.532 -12.820 6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.038 -12.309 7.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.476 -11.585 7.862 1.00 0.00 H new ATOM 124 N PRO A 12 -11.884 -7.809 1.479 1.00 0.00 N ATOM 125 CA PRO A 12 -11.839 -7.080 0.209 1.00 0.00 C ATOM 126 C PRO A 12 -10.825 -5.941 0.229 1.00 0.00 C ATOM 127 O PRO A 12 -10.671 -5.216 -0.755 1.00 0.00 O ATOM 128 CB PRO A 12 -13.260 -6.528 0.066 1.00 0.00 C ATOM 129 CG PRO A 12 -13.771 -6.433 1.462 1.00 0.00 C ATOM 130 CD PRO A 12 -13.138 -7.571 2.213 1.00 0.00 C ATOM 0 HA PRO A 12 -11.530 -7.720 -0.617 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.259 -5.554 -0.422 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.882 -7.187 -0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.507 -5.475 1.910 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.858 -6.507 1.485 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.951 -7.310 3.255 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.776 -8.455 2.216 1.00 0.00 H new ATOM 138 N TYR A 13 -10.136 -5.789 1.354 1.00 0.00 N ATOM 139 CA TYR A 13 -9.138 -4.736 1.502 1.00 0.00 C ATOM 140 C TYR A 13 -7.874 -5.274 2.167 1.00 0.00 C ATOM 141 O TYR A 13 -7.934 -5.892 3.229 1.00 0.00 O ATOM 142 CB TYR A 13 -9.706 -3.578 2.324 1.00 0.00 C ATOM 143 CG TYR A 13 -11.050 -3.090 1.833 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.155 -2.333 0.672 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.215 -3.386 2.530 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.382 -1.884 0.221 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.446 -2.942 2.085 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.524 -2.192 0.931 1.00 0.00 C ATOM 149 OH TYR A 13 -14.747 -1.748 0.483 1.00 0.00 O ATOM 0 H TYR A 13 -10.250 -6.381 2.177 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.878 -4.374 0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.801 -3.893 3.363 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.999 -2.749 2.305 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.263 -2.092 0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.158 -3.973 3.435 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.446 -1.295 -0.682 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.342 -3.181 2.638 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.449 -2.051 1.095 1.00 0.00 H new ATOM 159 N GLU A 14 -6.731 -5.032 1.532 1.00 0.00 N ATOM 160 CA GLU A 14 -5.453 -5.492 2.061 1.00 0.00 C ATOM 161 C GLU A 14 -4.303 -4.654 1.510 1.00 0.00 C ATOM 162 O GLU A 14 -4.213 -4.419 0.304 1.00 0.00 O ATOM 163 CB GLU A 14 -5.234 -6.967 1.718 1.00 0.00 C ATOM 164 CG GLU A 14 -4.131 -7.624 2.531 1.00 0.00 C ATOM 165 CD GLU A 14 -3.436 -8.740 1.775 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.133 -9.523 1.097 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.193 -8.829 1.862 1.00 0.00 O ATOM 0 H GLU A 14 -6.664 -4.521 0.652 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.476 -5.379 3.145 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.165 -7.511 1.878 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.993 -7.053 0.658 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.397 -6.871 2.816 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.553 -8.023 3.454 1.00 0.00 H new ATOM 174 N CYS A 15 -3.424 -4.206 2.401 1.00 0.00 N ATOM 175 CA CYS A 15 -2.280 -3.393 2.006 1.00 0.00 C ATOM 176 C CYS A 15 -1.356 -4.172 1.074 1.00 0.00 C ATOM 177 O CYS A 15 -0.801 -5.205 1.452 1.00 0.00 O ATOM 178 CB CYS A 15 -1.505 -2.931 3.241 1.00 0.00 C ATOM 179 SG CYS A 15 -0.073 -1.870 2.867 1.00 0.00 S ATOM 0 H CYS A 15 -3.483 -4.393 3.402 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.654 -2.519 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.183 -2.389 3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.161 -3.808 3.789 1.00 0.00 H new ATOM 0 HG CYS A 15 0.176 -1.102 3.886 1.00 0.00 H new ATOM 184 N LYS A 16 -1.194 -3.670 -0.145 1.00 0.00 N ATOM 185 CA LYS A 16 -0.337 -4.316 -1.132 1.00 0.00 C ATOM 186 C LYS A 16 1.108 -3.848 -0.986 1.00 0.00 C ATOM 187 O LYS A 16 1.800 -3.624 -1.979 1.00 0.00 O ATOM 188 CB LYS A 16 -0.840 -4.020 -2.547 1.00 0.00 C ATOM 189 CG LYS A 16 -2.204 -4.618 -2.845 1.00 0.00 C ATOM 190 CD LYS A 16 -3.324 -3.649 -2.502 1.00 0.00 C ATOM 191 CE LYS A 16 -4.676 -4.346 -2.481 1.00 0.00 C ATOM 192 NZ LYS A 16 -5.185 -4.609 -3.856 1.00 0.00 N ATOM 0 H LYS A 16 -1.646 -2.817 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.372 -5.392 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.887 -2.940 -2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.119 -4.405 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.263 -4.885 -3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.331 -5.539 -2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.131 -3.198 -1.529 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.342 -2.839 -3.231 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.591 -5.288 -1.939 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.394 -3.730 -1.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.108 -5.085 -3.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.290 -3.708 -4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.512 -5.218 -4.365 1.00 0.00 H new ATOM 206 N GLU A 17 1.556 -3.704 0.257 1.00 0.00 N ATOM 207 CA GLU A 17 2.919 -3.264 0.530 1.00 0.00 C ATOM 208 C GLU A 17 3.572 -4.144 1.592 1.00 0.00 C ATOM 209 O GLU A 17 4.731 -4.539 1.461 1.00 0.00 O ATOM 210 CB GLU A 17 2.925 -1.804 0.988 1.00 0.00 C ATOM 211 CG GLU A 17 2.201 -0.865 0.038 1.00 0.00 C ATOM 212 CD GLU A 17 2.773 0.538 0.055 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.309 1.358 0.876 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.685 0.818 -0.750 1.00 0.00 O ATOM 0 H GLU A 17 0.996 -3.885 1.090 1.00 0.00 H new ATOM 0 HA GLU A 17 3.493 -3.350 -0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.462 -1.739 1.973 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.957 -1.471 1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.258 -1.264 -0.975 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.145 -0.826 0.306 1.00 0.00 H new ATOM 221 N CYS A 18 2.820 -4.448 2.645 1.00 0.00 N ATOM 222 CA CYS A 18 3.324 -5.280 3.731 1.00 0.00 C ATOM 223 C CYS A 18 2.477 -6.539 3.890 1.00 0.00 C ATOM 224 O CYS A 18 3.001 -7.626 4.127 1.00 0.00 O ATOM 225 CB CYS A 18 3.336 -4.491 5.042 1.00 0.00 C ATOM 226 SG CYS A 18 1.708 -3.835 5.530 1.00 0.00 S ATOM 0 H CYS A 18 1.859 -4.130 2.769 1.00 0.00 H new ATOM 0 HA CYS A 18 4.343 -5.578 3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.710 -5.135 5.838 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.037 -3.661 4.948 1.00 0.00 H new ATOM 0 HG CYS A 18 1.190 -3.176 4.536 1.00 0.00 H new ATOM 231 N GLY A 19 1.163 -6.383 3.756 1.00 0.00 N ATOM 232 CA GLY A 19 0.265 -7.514 3.887 1.00 0.00 C ATOM 233 C GLY A 19 -0.632 -7.404 5.104 1.00 0.00 C ATOM 234 O GLY A 19 -0.528 -8.202 6.036 1.00 0.00 O ATOM 0 H GLY A 19 0.705 -5.493 3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.351 -7.590 2.991 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.849 -8.432 3.952 1.00 0.00 H new ATOM 238 N LYS A 20 -1.516 -6.412 5.098 1.00 0.00 N ATOM 239 CA LYS A 20 -2.436 -6.199 6.209 1.00 0.00 C ATOM 240 C LYS A 20 -3.864 -6.016 5.706 1.00 0.00 C ATOM 241 O LYS A 20 -4.151 -5.091 4.948 1.00 0.00 O ATOM 242 CB LYS A 20 -2.009 -4.975 7.023 1.00 0.00 C ATOM 243 CG LYS A 20 -2.645 -4.909 8.401 1.00 0.00 C ATOM 244 CD LYS A 20 -1.850 -4.017 9.340 1.00 0.00 C ATOM 245 CE LYS A 20 -0.649 -4.748 9.920 1.00 0.00 C ATOM 246 NZ LYS A 20 0.290 -3.817 10.603 1.00 0.00 N ATOM 0 H LYS A 20 -1.615 -5.742 4.335 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.406 -7.082 6.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.925 -4.982 7.133 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.267 -4.073 6.469 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.664 -4.531 8.315 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.711 -5.913 8.821 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.513 -3.130 8.803 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.494 -3.674 10.150 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.991 -5.503 10.628 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.124 -5.273 9.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.095 -4.354 10.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.636 -3.111 9.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.204 -3.334 11.381 1.00 0.00 H new ATOM 260 N ALA A 21 -4.756 -6.904 6.135 1.00 0.00 N ATOM 261 CA ALA A 21 -6.154 -6.837 5.731 1.00 0.00 C ATOM 262 C ALA A 21 -7.010 -6.194 6.817 1.00 0.00 C ATOM 263 O ALA A 21 -6.880 -6.519 7.998 1.00 0.00 O ATOM 264 CB ALA A 21 -6.675 -8.229 5.401 1.00 0.00 C ATOM 0 H ALA A 21 -4.534 -7.677 6.762 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.219 -6.215 4.838 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.721 -8.164 5.101 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.089 -8.653 4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.589 -8.868 6.280 1.00 0.00 H new ATOM 270 N PHE A 22 -7.885 -5.280 6.411 1.00 0.00 N ATOM 271 CA PHE A 22 -8.761 -4.590 7.351 1.00 0.00 C ATOM 272 C PHE A 22 -10.227 -4.839 7.011 1.00 0.00 C ATOM 273 O PHE A 22 -10.572 -5.103 5.859 1.00 0.00 O ATOM 274 CB PHE A 22 -8.471 -3.087 7.341 1.00 0.00 C ATOM 275 CG PHE A 22 -7.061 -2.746 7.727 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.691 -2.677 9.061 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.104 -2.494 6.757 1.00 0.00 C ATOM 278 CE1 PHE A 22 -5.393 -2.362 9.418 1.00 0.00 C ATOM 279 CE2 PHE A 22 -4.805 -2.179 7.109 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.449 -2.114 8.441 1.00 0.00 C ATOM 0 H PHE A 22 -8.006 -5.000 5.438 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.566 -4.984 8.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.672 -2.693 6.345 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.157 -2.588 8.025 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.424 -2.871 9.830 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.376 -2.544 5.713 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.117 -2.310 10.461 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.069 -1.984 6.343 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.434 -1.870 8.719 1.00 0.00 H new ATOM 290 N SER A 23 -11.085 -4.754 8.022 1.00 0.00 N ATOM 291 CA SER A 23 -12.514 -4.974 7.832 1.00 0.00 C ATOM 292 C SER A 23 -13.093 -3.966 6.845 1.00 0.00 C ATOM 293 O SER A 23 -13.839 -4.330 5.936 1.00 0.00 O ATOM 294 CB SER A 23 -13.249 -4.874 9.170 1.00 0.00 C ATOM 295 OG SER A 23 -14.507 -5.525 9.111 1.00 0.00 O ATOM 0 H SER A 23 -10.816 -4.534 8.981 1.00 0.00 H new ATOM 0 HA SER A 23 -12.651 -5.975 7.424 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.641 -5.321 9.957 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.390 -3.826 9.433 1.00 0.00 H new ATOM 0 HG SER A 23 -14.956 -5.448 9.979 1.00 0.00 H new ATOM 301 N GLN A 24 -12.744 -2.697 7.031 1.00 0.00 N ATOM 302 CA GLN A 24 -13.229 -1.635 6.157 1.00 0.00 C ATOM 303 C GLN A 24 -12.093 -1.058 5.320 1.00 0.00 C ATOM 304 O GLN A 24 -10.919 -1.338 5.567 1.00 0.00 O ATOM 305 CB GLN A 24 -13.885 -0.527 6.982 1.00 0.00 C ATOM 306 CG GLN A 24 -15.201 -0.941 7.620 1.00 0.00 C ATOM 307 CD GLN A 24 -15.826 0.168 8.442 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.183 1.222 7.914 1.00 0.00 O ATOM 309 NE2 GLN A 24 -15.962 -0.063 9.743 1.00 0.00 N ATOM 0 H GLN A 24 -12.127 -2.379 7.779 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.971 -2.063 5.483 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -13.195 -0.211 7.765 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -14.058 0.338 6.341 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.898 -1.247 6.840 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.034 -1.810 8.257 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -15.652 -0.951 10.138 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.376 0.647 10.347 1.00 0.00 H new ATOM 318 N THR A 25 -12.448 -0.249 4.326 1.00 0.00 N ATOM 319 CA THR A 25 -11.459 0.368 3.451 1.00 0.00 C ATOM 320 C THR A 25 -10.775 1.545 4.137 1.00 0.00 C ATOM 321 O THR A 25 -9.561 1.720 4.030 1.00 0.00 O ATOM 322 CB THR A 25 -12.097 0.855 2.137 1.00 0.00 C ATOM 323 OG1 THR A 25 -11.096 1.425 1.287 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.183 1.885 2.411 1.00 0.00 C ATOM 0 H THR A 25 -13.414 -0.006 4.107 1.00 0.00 H new ATOM 0 HA THR A 25 -10.717 -0.398 3.224 1.00 0.00 H new ATOM 0 HB THR A 25 -12.549 -0.003 1.640 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.510 1.731 0.453 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.619 2.214 1.468 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.959 1.439 3.033 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.750 2.741 2.929 1.00 0.00 H new ATOM 332 N THR A 26 -11.562 2.350 4.845 1.00 0.00 N ATOM 333 CA THR A 26 -11.032 3.511 5.548 1.00 0.00 C ATOM 334 C THR A 26 -9.900 3.114 6.489 1.00 0.00 C ATOM 335 O THR A 26 -8.961 3.881 6.705 1.00 0.00 O ATOM 336 CB THR A 26 -12.130 4.227 6.358 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.566 5.323 7.086 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.805 3.264 7.323 1.00 0.00 C ATOM 0 H THR A 26 -12.568 2.219 4.946 1.00 0.00 H new ATOM 0 HA THR A 26 -10.648 4.192 4.789 1.00 0.00 H new ATOM 0 HB THR A 26 -12.879 4.602 5.661 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.271 5.774 7.597 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.576 3.792 7.884 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.259 2.446 6.763 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.064 2.863 8.015 1.00 0.00 H new ATOM 346 N HIS A 27 -9.994 1.911 7.047 1.00 0.00 N ATOM 347 CA HIS A 27 -8.976 1.412 7.964 1.00 0.00 C ATOM 348 C HIS A 27 -7.630 1.275 7.260 1.00 0.00 C ATOM 349 O HIS A 27 -6.594 1.671 7.795 1.00 0.00 O ATOM 350 CB HIS A 27 -9.400 0.063 8.546 1.00 0.00 C ATOM 351 CG HIS A 27 -10.687 0.119 9.310 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.472 -0.991 9.544 1.00 0.00 N ATOM 353 CD2 HIS A 27 -11.325 1.159 9.895 1.00 0.00 C ATOM 354 CE1 HIS A 27 -12.537 -0.635 10.240 1.00 0.00 C ATOM 355 NE2 HIS A 27 -12.472 0.664 10.466 1.00 0.00 N ATOM 0 H HIS A 27 -10.765 1.264 6.880 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.870 2.132 8.775 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.499 -0.658 7.735 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.612 -0.304 9.204 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.994 2.187 9.910 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.327 -1.295 10.568 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.162 1.211 10.981 1.00 0.00 H new ATOM 363 N LEU A 28 -7.652 0.711 6.057 1.00 0.00 N ATOM 364 CA LEU A 28 -6.433 0.520 5.279 1.00 0.00 C ATOM 365 C LEU A 28 -5.798 1.861 4.924 1.00 0.00 C ATOM 366 O LEU A 28 -4.582 2.028 5.023 1.00 0.00 O ATOM 367 CB LEU A 28 -6.737 -0.267 4.003 1.00 0.00 C ATOM 368 CG LEU A 28 -5.589 -0.387 2.999 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.434 -1.173 3.600 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.072 -1.043 1.714 1.00 0.00 C ATOM 0 H LEU A 28 -8.501 0.378 5.599 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.727 -0.045 5.888 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.052 -1.271 4.286 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.583 0.204 3.503 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.233 0.615 2.761 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.627 -1.248 2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.071 -0.662 4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.775 -2.173 3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.243 -1.120 1.011 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.454 -2.039 1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.866 -0.440 1.274 1.00 0.00 H new ATOM 382 N ILE A 29 -6.629 2.812 4.513 1.00 0.00 N ATOM 383 CA ILE A 29 -6.149 4.139 4.147 1.00 0.00 C ATOM 384 C ILE A 29 -5.282 4.734 5.251 1.00 0.00 C ATOM 385 O ILE A 29 -4.175 5.208 4.997 1.00 0.00 O ATOM 386 CB ILE A 29 -7.317 5.099 3.854 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.170 4.563 2.702 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.791 6.489 3.528 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.519 5.236 2.586 1.00 0.00 C ATOM 0 H ILE A 29 -7.638 2.689 4.425 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.551 4.020 3.243 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.943 5.168 4.744 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.626 4.694 1.766 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.318 3.492 2.838 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.628 7.156 3.323 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.222 6.871 4.376 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.145 6.437 2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.069 4.806 1.749 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.082 5.083 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.380 6.304 2.419 1.00 0.00 H new ATOM 401 N GLN A 30 -5.792 4.703 6.478 1.00 0.00 N ATOM 402 CA GLN A 30 -5.063 5.239 7.622 1.00 0.00 C ATOM 403 C GLN A 30 -3.771 4.463 7.856 1.00 0.00 C ATOM 404 O GLN A 30 -2.730 5.046 8.160 1.00 0.00 O ATOM 405 CB GLN A 30 -5.935 5.190 8.878 1.00 0.00 C ATOM 406 CG GLN A 30 -6.900 6.359 8.994 1.00 0.00 C ATOM 407 CD GLN A 30 -8.127 6.023 9.819 1.00 0.00 C ATOM 408 OE1 GLN A 30 -8.194 4.969 10.453 1.00 0.00 O ATOM 409 NE2 GLN A 30 -9.106 6.920 9.817 1.00 0.00 N ATOM 0 H GLN A 30 -6.706 4.313 6.706 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.809 6.276 7.405 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.503 4.259 8.880 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.291 5.173 9.757 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.385 7.207 9.445 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.211 6.669 7.996 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.009 7.780 9.277 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.956 6.749 10.355 1.00 0.00 H new ATOM 418 N HIS A 31 -3.845 3.143 7.711 1.00 0.00 N ATOM 419 CA HIS A 31 -2.680 2.287 7.906 1.00 0.00 C ATOM 420 C HIS A 31 -1.547 2.689 6.968 1.00 0.00 C ATOM 421 O HIS A 31 -0.393 2.796 7.383 1.00 0.00 O ATOM 422 CB HIS A 31 -3.054 0.822 7.676 1.00 0.00 C ATOM 423 CG HIS A 31 -1.888 -0.042 7.303 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.935 -0.452 8.210 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.527 -0.574 6.112 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.036 -1.199 7.593 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.373 -1.289 6.319 1.00 0.00 N ATOM 0 H HIS A 31 -4.698 2.644 7.460 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.337 2.410 8.933 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.514 0.426 8.582 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.804 0.766 6.887 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.925 -0.216 9.202 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.049 -0.458 5.174 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.827 -1.658 8.052 1.00 0.00 H new ATOM 435 N GLN A 32 -1.884 2.909 5.701 1.00 0.00 N ATOM 436 CA GLN A 32 -0.893 3.297 4.704 1.00 0.00 C ATOM 437 C GLN A 32 0.068 4.338 5.268 1.00 0.00 C ATOM 438 O GLN A 32 1.189 4.489 4.783 1.00 0.00 O ATOM 439 CB GLN A 32 -1.584 3.847 3.455 1.00 0.00 C ATOM 440 CG GLN A 32 -2.246 2.775 2.604 1.00 0.00 C ATOM 441 CD GLN A 32 -1.314 2.207 1.552 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.358 2.861 1.135 1.00 0.00 O ATOM 443 NE2 GLN A 32 -1.588 0.982 1.118 1.00 0.00 N ATOM 0 H GLN A 32 -2.835 2.825 5.341 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.320 2.410 4.433 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.337 4.575 3.757 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.851 4.379 2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.594 1.968 3.249 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.125 3.195 2.116 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.391 0.476 1.492 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.995 0.547 0.411 1.00 0.00 H new ATOM 452 N ARG A 33 -0.379 5.054 6.295 1.00 0.00 N ATOM 453 CA ARG A 33 0.441 6.082 6.924 1.00 0.00 C ATOM 454 C ARG A 33 1.809 5.526 7.309 1.00 0.00 C ATOM 455 O ARG A 33 2.831 6.192 7.141 1.00 0.00 O ATOM 456 CB ARG A 33 -0.263 6.638 8.163 1.00 0.00 C ATOM 457 CG ARG A 33 -1.363 7.637 7.842 1.00 0.00 C ATOM 458 CD ARG A 33 -2.010 8.179 9.107 1.00 0.00 C ATOM 459 NE ARG A 33 -2.978 9.234 8.818 1.00 0.00 N ATOM 460 CZ ARG A 33 -3.387 10.122 9.717 1.00 0.00 C ATOM 461 NH1 ARG A 33 -2.914 10.083 10.955 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.270 11.052 9.378 1.00 0.00 N ATOM 0 H ARG A 33 -1.304 4.941 6.709 1.00 0.00 H new ATOM 0 HA ARG A 33 0.585 6.888 6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.690 5.811 8.730 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.475 7.118 8.806 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.949 8.462 7.262 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.120 7.159 7.221 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.507 7.366 9.637 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.238 8.567 9.771 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.361 9.292 7.874 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.234 9.370 11.219 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.230 10.766 11.643 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.635 11.086 8.426 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.584 11.734 10.069 1.00 0.00 H new ATOM 476 N VAL A 34 1.820 4.303 7.828 1.00 0.00 N ATOM 477 CA VAL A 34 3.062 3.657 8.236 1.00 0.00 C ATOM 478 C VAL A 34 4.045 3.572 7.075 1.00 0.00 C ATOM 479 O VAL A 34 5.240 3.350 7.274 1.00 0.00 O ATOM 480 CB VAL A 34 2.804 2.239 8.781 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.761 2.274 9.888 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.373 1.308 7.659 1.00 0.00 C ATOM 0 H VAL A 34 0.983 3.739 7.976 1.00 0.00 H new ATOM 0 HA VAL A 34 3.492 4.270 9.028 1.00 0.00 H new ATOM 0 HB VAL A 34 3.733 1.856 9.203 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.592 1.264 10.261 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.115 2.906 10.702 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.827 2.677 9.496 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.195 0.311 8.062 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.456 1.685 7.205 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.158 1.260 6.904 1.00 0.00 H new ATOM 492 N HIS A 35 3.535 3.750 5.860 1.00 0.00 N ATOM 493 CA HIS A 35 4.369 3.695 4.665 1.00 0.00 C ATOM 494 C HIS A 35 4.489 5.073 4.021 1.00 0.00 C ATOM 495 O HIS A 35 5.518 5.410 3.436 1.00 0.00 O ATOM 496 CB HIS A 35 3.791 2.698 3.660 1.00 0.00 C ATOM 497 CG HIS A 35 3.387 1.394 4.275 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.281 0.541 4.887 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.175 0.799 4.370 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.637 -0.523 5.332 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.357 -0.391 5.031 1.00 0.00 N ATOM 0 H HIS A 35 2.548 3.933 5.678 1.00 0.00 H new ATOM 0 HA HIS A 35 5.364 3.365 4.962 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.924 3.146 3.175 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.530 2.510 2.881 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.239 1.188 3.996 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.081 -1.358 5.853 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.623 -1.064 5.253 1.00 0.00 H new