USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 189 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 13 CYS SG : rot 95:sc= 0.291 USER MOD Set 1.2: A 16 CYS SG : rot -52:sc= -0.328 USER MOD Set 1.3: A 29 HIS : no HD1:sc= 0.169 K(o=-2.7,f=-6.5) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -2.84! K(o=-2.7!,f=-5.4) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0436) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -67:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.851 9.962 -5.752 1.00 0.00 N ATOM 105 CA PRO A 10 0.780 9.850 -7.212 1.00 0.00 C ATOM 106 C PRO A 10 0.495 8.424 -7.671 1.00 0.00 C ATOM 107 O PRO A 10 0.241 8.181 -8.851 1.00 0.00 O ATOM 108 CB PRO A 10 2.173 10.291 -7.668 1.00 0.00 C ATOM 109 CG PRO A 10 3.061 10.007 -6.506 1.00 0.00 C ATOM 110 CD PRO A 10 2.220 10.228 -5.279 1.00 0.00 C ATOM 0 HA PRO A 10 -0.030 10.449 -7.629 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.492 9.741 -8.553 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.188 11.349 -7.928 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.437 8.984 -6.543 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.929 10.666 -6.508 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.504 9.554 -4.470 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.323 11.244 -4.898 1.00 0.00 H new ATOM 118 N TYR A 11 0.539 7.486 -6.732 1.00 0.00 N ATOM 119 CA TYR A 11 0.287 6.083 -7.041 1.00 0.00 C ATOM 120 C TYR A 11 -0.710 5.479 -6.057 1.00 0.00 C ATOM 121 O TYR A 11 -0.584 5.649 -4.845 1.00 0.00 O ATOM 122 CB TYR A 11 1.595 5.290 -7.012 1.00 0.00 C ATOM 123 CG TYR A 11 2.750 6.003 -7.678 1.00 0.00 C ATOM 124 CD1 TYR A 11 2.850 6.062 -9.062 1.00 0.00 C ATOM 125 CD2 TYR A 11 3.742 6.616 -6.922 1.00 0.00 C ATOM 126 CE1 TYR A 11 3.904 6.712 -9.675 1.00 0.00 C ATOM 127 CE2 TYR A 11 4.799 7.269 -7.527 1.00 0.00 C ATOM 128 CZ TYR A 11 4.876 7.314 -8.903 1.00 0.00 C ATOM 129 OH TYR A 11 5.928 7.962 -9.509 1.00 0.00 O ATOM 0 H TYR A 11 0.747 7.671 -5.751 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.141 6.029 -8.042 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.859 5.078 -5.976 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.439 4.330 -7.504 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.091 5.592 -9.669 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.686 6.581 -5.844 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.967 6.749 -10.753 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.561 7.742 -6.925 1.00 0.00 H new ATOM 0 HH TYR A 11 6.523 8.332 -8.824 1.00 0.00 H new ATOM 139 N GLY A 12 -1.701 4.770 -6.589 1.00 0.00 N ATOM 140 CA GLY A 12 -2.706 4.150 -5.744 1.00 0.00 C ATOM 141 C GLY A 12 -3.350 2.945 -6.400 1.00 0.00 C ATOM 142 O GLY A 12 -4.354 3.073 -7.101 1.00 0.00 O ATOM 0 H GLY A 12 -1.826 4.614 -7.589 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.248 3.846 -4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.476 4.883 -5.502 1.00 0.00 H new ATOM 146 N CYS A 13 -2.772 1.770 -6.173 1.00 0.00 N ATOM 147 CA CYS A 13 -3.294 0.537 -6.748 1.00 0.00 C ATOM 148 C CYS A 13 -4.816 0.491 -6.647 1.00 0.00 C ATOM 149 O CYS A 13 -5.399 0.969 -5.674 1.00 0.00 O ATOM 150 CB CYS A 13 -2.689 -0.677 -6.039 1.00 0.00 C ATOM 151 SG CYS A 13 -3.155 -2.277 -6.776 1.00 0.00 S ATOM 0 H CYS A 13 -1.941 1.646 -5.594 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.016 0.511 -7.802 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.603 -0.587 -6.050 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.999 -0.666 -4.994 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.238 -2.651 -7.618 1.00 0.00 H new ATOM 156 N SER A 14 -5.453 -0.087 -7.660 1.00 0.00 N ATOM 157 CA SER A 14 -6.907 -0.193 -7.688 1.00 0.00 C ATOM 158 C SER A 14 -7.361 -1.574 -7.228 1.00 0.00 C ATOM 159 O SER A 14 -8.317 -1.702 -6.464 1.00 0.00 O ATOM 160 CB SER A 14 -7.433 0.086 -9.098 1.00 0.00 C ATOM 161 OG SER A 14 -8.779 0.527 -9.063 1.00 0.00 O ATOM 0 H SER A 14 -4.985 -0.489 -8.472 1.00 0.00 H new ATOM 0 HA SER A 14 -7.313 0.550 -7.002 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.812 0.842 -9.578 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.359 -0.818 -9.702 1.00 0.00 H new ATOM 0 HG SER A 14 -9.090 0.700 -9.976 1.00 0.00 H new ATOM 167 N GLU A 15 -6.668 -2.606 -7.700 1.00 0.00 N ATOM 168 CA GLU A 15 -7.000 -3.979 -7.338 1.00 0.00 C ATOM 169 C GLU A 15 -7.406 -4.071 -5.870 1.00 0.00 C ATOM 170 O GLU A 15 -8.523 -4.476 -5.547 1.00 0.00 O ATOM 171 CB GLU A 15 -5.810 -4.903 -7.608 1.00 0.00 C ATOM 172 CG GLU A 15 -5.778 -5.454 -9.024 1.00 0.00 C ATOM 173 CD GLU A 15 -5.970 -4.377 -10.074 1.00 0.00 C ATOM 174 OE1 GLU A 15 -7.088 -3.827 -10.160 1.00 0.00 O ATOM 175 OE2 GLU A 15 -5.004 -4.085 -10.809 1.00 0.00 O ATOM 0 H GLU A 15 -5.874 -2.517 -8.334 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.844 -4.296 -7.951 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.886 -4.357 -7.418 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.839 -5.735 -6.904 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.825 -5.955 -9.193 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.558 -6.207 -9.134 1.00 0.00 H new ATOM 182 N CYS A 16 -6.491 -3.692 -4.984 1.00 0.00 N ATOM 183 CA CYS A 16 -6.751 -3.732 -3.550 1.00 0.00 C ATOM 184 C CYS A 16 -7.173 -2.359 -3.035 1.00 0.00 C ATOM 185 O CYS A 16 -8.117 -2.240 -2.254 1.00 0.00 O ATOM 186 CB CYS A 16 -5.507 -4.210 -2.798 1.00 0.00 C ATOM 187 SG CYS A 16 -4.027 -3.189 -3.084 1.00 0.00 S ATOM 0 H CYS A 16 -5.562 -3.353 -5.234 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.566 -4.433 -3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.724 -4.224 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.290 -5.237 -3.093 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.835 -3.052 -4.362 1.00 0.00 H new ATOM 192 N GLY A 17 -6.467 -1.324 -3.479 1.00 0.00 N ATOM 193 CA GLY A 17 -6.784 0.027 -3.054 1.00 0.00 C ATOM 194 C GLY A 17 -5.761 0.584 -2.083 1.00 0.00 C ATOM 195 O GLY A 17 -6.117 1.201 -1.079 1.00 0.00 O ATOM 0 H GLY A 17 -5.681 -1.397 -4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.842 0.676 -3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.768 0.036 -2.585 1.00 0.00 H new ATOM 199 N LYS A 18 -4.485 0.365 -2.381 1.00 0.00 N ATOM 200 CA LYS A 18 -3.405 0.848 -1.528 1.00 0.00 C ATOM 201 C LYS A 18 -2.622 1.960 -2.219 1.00 0.00 C ATOM 202 O LYS A 18 -2.902 2.309 -3.366 1.00 0.00 O ATOM 203 CB LYS A 18 -2.464 -0.301 -1.161 1.00 0.00 C ATOM 204 CG LYS A 18 -2.950 -1.134 0.012 1.00 0.00 C ATOM 205 CD LYS A 18 -1.828 -1.970 0.605 1.00 0.00 C ATOM 206 CE LYS A 18 -0.942 -1.142 1.524 1.00 0.00 C ATOM 207 NZ LYS A 18 -1.597 -0.877 2.835 1.00 0.00 N ATOM 0 H LYS A 18 -4.173 -0.144 -3.208 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.848 1.251 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.339 -0.949 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.481 0.107 -0.924 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.361 -0.478 0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.758 -1.788 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.251 -2.806 1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.225 -2.394 -0.198 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.000 -1.665 1.688 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.701 -0.195 1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.910 -0.445 3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.399 -0.229 2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.941 -1.772 3.239 1.00 0.00 H new ATOM 221 N ALA A 19 -1.640 2.512 -1.514 1.00 0.00 N ATOM 222 CA ALA A 19 -0.815 3.582 -2.061 1.00 0.00 C ATOM 223 C ALA A 19 0.661 3.345 -1.761 1.00 0.00 C ATOM 224 O ALA A 19 1.006 2.600 -0.843 1.00 0.00 O ATOM 225 CB ALA A 19 -1.259 4.927 -1.506 1.00 0.00 C ATOM 0 H ALA A 19 -1.396 2.236 -0.563 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.942 3.588 -3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.634 5.717 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.300 5.107 -1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.162 4.923 -0.420 1.00 0.00 H new ATOM 231 N PHE A 20 1.529 3.981 -2.540 1.00 0.00 N ATOM 232 CA PHE A 20 2.968 3.838 -2.359 1.00 0.00 C ATOM 233 C PHE A 20 3.692 5.136 -2.703 1.00 0.00 C ATOM 234 O PHE A 20 3.729 5.550 -3.862 1.00 0.00 O ATOM 235 CB PHE A 20 3.502 2.697 -3.227 1.00 0.00 C ATOM 236 CG PHE A 20 2.583 1.510 -3.289 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.452 1.535 -4.088 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.852 0.370 -2.549 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.604 0.444 -4.148 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.008 -0.723 -2.605 1.00 0.00 C ATOM 241 CZ PHE A 20 0.883 -0.686 -3.404 1.00 0.00 C ATOM 0 H PHE A 20 1.260 4.601 -3.304 1.00 0.00 H new ATOM 0 HA PHE A 20 3.155 3.606 -1.311 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.671 3.069 -4.238 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.469 2.378 -2.839 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.230 2.417 -4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.731 0.335 -1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.275 0.475 -4.775 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.229 -1.606 -2.024 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.222 -1.539 -3.447 1.00 0.00 H new ATOM 251 N ARG A 21 4.266 5.774 -1.689 1.00 0.00 N ATOM 252 CA ARG A 21 4.987 7.026 -1.883 1.00 0.00 C ATOM 253 C ARG A 21 5.833 6.975 -3.152 1.00 0.00 C ATOM 254 O ARG A 21 5.893 7.944 -3.909 1.00 0.00 O ATOM 255 CB ARG A 21 5.879 7.319 -0.675 1.00 0.00 C ATOM 256 CG ARG A 21 6.729 8.569 -0.834 1.00 0.00 C ATOM 257 CD ARG A 21 7.160 9.124 0.514 1.00 0.00 C ATOM 258 NE ARG A 21 6.034 9.670 1.267 1.00 0.00 N ATOM 259 CZ ARG A 21 6.172 10.464 2.323 1.00 0.00 C ATOM 260 NH1 ARG A 21 7.381 10.803 2.749 1.00 0.00 N ATOM 261 NH2 ARG A 21 5.098 10.921 2.956 1.00 0.00 N ATOM 0 H ARG A 21 4.246 5.444 -0.724 1.00 0.00 H new ATOM 0 HA ARG A 21 4.254 7.826 -1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.253 7.426 0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.533 6.465 -0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.610 8.337 -1.432 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.165 9.327 -1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.636 8.335 1.096 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.907 9.903 0.363 1.00 0.00 H new ATOM 0 HE ARG A 21 5.090 9.428 0.966 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.209 10.454 2.266 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.483 11.413 3.560 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.166 10.662 2.632 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.205 11.531 3.767 1.00 0.00 H new ATOM 275 N SER A 22 6.485 5.839 -3.377 1.00 0.00 N ATOM 276 CA SER A 22 7.330 5.663 -4.552 1.00 0.00 C ATOM 277 C SER A 22 6.695 4.686 -5.537 1.00 0.00 C ATOM 278 O SER A 22 5.838 3.884 -5.169 1.00 0.00 O ATOM 279 CB SER A 22 8.715 5.160 -4.139 1.00 0.00 C ATOM 280 OG SER A 22 9.711 5.609 -5.042 1.00 0.00 O ATOM 0 H SER A 22 6.444 5.027 -2.761 1.00 0.00 H new ATOM 0 HA SER A 22 7.433 6.631 -5.043 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.947 5.510 -3.133 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.715 4.071 -4.105 1.00 0.00 H new ATOM 0 HG SER A 22 10.587 5.276 -4.755 1.00 0.00 H new ATOM 286 N LYS A 23 7.123 4.761 -6.793 1.00 0.00 N ATOM 287 CA LYS A 23 6.599 3.884 -7.834 1.00 0.00 C ATOM 288 C LYS A 23 7.037 2.442 -7.601 1.00 0.00 C ATOM 289 O LYS A 23 6.208 1.535 -7.527 1.00 0.00 O ATOM 290 CB LYS A 23 7.069 4.356 -9.212 1.00 0.00 C ATOM 291 CG LYS A 23 6.637 3.444 -10.347 1.00 0.00 C ATOM 292 CD LYS A 23 6.818 4.113 -11.699 1.00 0.00 C ATOM 293 CE LYS A 23 8.251 3.989 -12.194 1.00 0.00 C ATOM 294 NZ LYS A 23 8.585 5.040 -13.194 1.00 0.00 N ATOM 0 H LYS A 23 7.832 5.420 -7.115 1.00 0.00 H new ATOM 0 HA LYS A 23 5.510 3.925 -7.795 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.682 5.358 -9.395 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.156 4.430 -9.210 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.218 2.522 -10.315 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.591 3.167 -10.214 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.141 3.661 -12.424 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.547 5.166 -11.624 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.935 4.062 -11.348 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.398 3.005 -12.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.570 4.921 -13.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.949 4.955 -14.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.470 5.979 -12.762 1.00 0.00 H new ATOM 308 N SER A 24 8.345 2.237 -7.487 1.00 0.00 N ATOM 309 CA SER A 24 8.894 0.904 -7.265 1.00 0.00 C ATOM 310 C SER A 24 8.026 0.115 -6.290 1.00 0.00 C ATOM 311 O SER A 24 7.602 -1.003 -6.584 1.00 0.00 O ATOM 312 CB SER A 24 10.324 1.001 -6.729 1.00 0.00 C ATOM 313 OG SER A 24 11.096 -0.118 -7.131 1.00 0.00 O ATOM 0 H SER A 24 9.045 2.977 -7.545 1.00 0.00 H new ATOM 0 HA SER A 24 8.906 0.379 -8.220 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.790 1.917 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.305 1.062 -5.641 1.00 0.00 H new ATOM 0 HG SER A 24 12.006 -0.032 -6.778 1.00 0.00 H new ATOM 319 N TYR A 25 7.765 0.704 -5.129 1.00 0.00 N ATOM 320 CA TYR A 25 6.950 0.056 -4.108 1.00 0.00 C ATOM 321 C TYR A 25 5.695 -0.557 -4.722 1.00 0.00 C ATOM 322 O TYR A 25 5.375 -1.721 -4.479 1.00 0.00 O ATOM 323 CB TYR A 25 6.561 1.061 -3.022 1.00 0.00 C ATOM 324 CG TYR A 25 7.581 1.176 -1.911 1.00 0.00 C ATOM 325 CD1 TYR A 25 7.791 0.128 -1.023 1.00 0.00 C ATOM 326 CD2 TYR A 25 8.333 2.332 -1.750 1.00 0.00 C ATOM 327 CE1 TYR A 25 8.721 0.229 -0.006 1.00 0.00 C ATOM 328 CE2 TYR A 25 9.267 2.442 -0.737 1.00 0.00 C ATOM 329 CZ TYR A 25 9.456 1.387 0.132 1.00 0.00 C ATOM 330 OH TYR A 25 10.384 1.493 1.143 1.00 0.00 O ATOM 0 H TYR A 25 8.106 1.630 -4.871 1.00 0.00 H new ATOM 0 HA TYR A 25 7.541 -0.742 -3.660 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.421 2.041 -3.479 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.602 0.769 -2.595 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.218 -0.781 -1.130 1.00 0.00 H new ATOM 0 HD2 TYR A 25 8.186 3.160 -2.428 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.871 -0.594 0.677 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.845 3.348 -0.626 1.00 0.00 H new ATOM 0 HH TYR A 25 10.816 2.372 1.100 1.00 0.00 H new ATOM 340 N LEU A 26 4.987 0.235 -5.520 1.00 0.00 N ATOM 341 CA LEU A 26 3.767 -0.228 -6.171 1.00 0.00 C ATOM 342 C LEU A 26 4.028 -1.495 -6.980 1.00 0.00 C ATOM 343 O LEU A 26 3.425 -2.538 -6.728 1.00 0.00 O ATOM 344 CB LEU A 26 3.205 0.865 -7.082 1.00 0.00 C ATOM 345 CG LEU A 26 2.105 0.431 -8.052 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.787 0.247 -7.317 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.954 1.446 -9.175 1.00 0.00 C ATOM 0 H LEU A 26 5.237 1.201 -5.732 1.00 0.00 H new ATOM 0 HA LEU A 26 3.036 -0.458 -5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.814 1.666 -6.455 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.027 1.286 -7.661 1.00 0.00 H new ATOM 0 HG LEU A 26 2.390 -0.526 -8.489 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.016 -0.062 -8.023 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.902 -0.518 -6.549 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.496 1.188 -6.851 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.167 1.121 -9.856 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.692 2.417 -8.755 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.894 1.528 -9.720 1.00 0.00 H new ATOM 359 N ILE A 27 4.930 -1.396 -7.950 1.00 0.00 N ATOM 360 CA ILE A 27 5.273 -2.534 -8.792 1.00 0.00 C ATOM 361 C ILE A 27 5.492 -3.791 -7.956 1.00 0.00 C ATOM 362 O ILE A 27 4.766 -4.775 -8.096 1.00 0.00 O ATOM 363 CB ILE A 27 6.540 -2.258 -9.624 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.336 -1.027 -10.510 1.00 0.00 C ATOM 365 CG2 ILE A 27 6.893 -3.473 -10.470 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.630 -0.381 -10.954 1.00 0.00 C ATOM 0 H ILE A 27 5.436 -0.539 -8.172 1.00 0.00 H new ATOM 0 HA ILE A 27 4.432 -2.691 -9.467 1.00 0.00 H new ATOM 0 HB ILE A 27 7.368 -2.060 -8.943 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.762 -1.314 -11.391 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.741 -0.293 -9.967 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.790 -3.263 -11.052 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.075 -4.329 -9.820 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.067 -3.699 -11.145 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.409 0.485 -11.578 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.197 -0.062 -10.079 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.218 -1.099 -11.525 1.00 0.00 H new ATOM 378 N ILE A 28 6.496 -3.749 -7.087 1.00 0.00 N ATOM 379 CA ILE A 28 6.809 -4.883 -6.226 1.00 0.00 C ATOM 380 C ILE A 28 5.538 -5.519 -5.673 1.00 0.00 C ATOM 381 O ILE A 28 5.441 -6.742 -5.561 1.00 0.00 O ATOM 382 CB ILE A 28 7.714 -4.466 -5.052 1.00 0.00 C ATOM 383 CG1 ILE A 28 9.027 -3.881 -5.575 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.983 -5.655 -4.142 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.744 -3.009 -4.568 1.00 0.00 C ATOM 0 H ILE A 28 7.107 -2.942 -6.960 1.00 0.00 H new ATOM 0 HA ILE A 28 7.339 -5.610 -6.841 1.00 0.00 H new ATOM 0 HB ILE A 28 7.201 -3.698 -4.472 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.686 -4.697 -5.871 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.823 -3.295 -6.471 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.624 -5.344 -3.317 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.040 -6.031 -3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.478 -6.443 -4.710 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.666 -2.629 -5.007 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.103 -2.173 -4.289 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.980 -3.596 -3.681 1.00 0.00 H new ATOM 397 N HIS A 29 4.565 -4.682 -5.329 1.00 0.00 N ATOM 398 CA HIS A 29 3.298 -5.163 -4.789 1.00 0.00 C ATOM 399 C HIS A 29 2.454 -5.813 -5.881 1.00 0.00 C ATOM 400 O HIS A 29 1.971 -6.933 -5.721 1.00 0.00 O ATOM 401 CB HIS A 29 2.523 -4.011 -4.147 1.00 0.00 C ATOM 402 CG HIS A 29 1.040 -4.217 -4.141 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.387 -4.961 -3.181 1.00 0.00 N ATOM 404 CD2 HIS A 29 0.080 -3.770 -4.986 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.910 -4.964 -3.436 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.122 -4.248 -4.525 1.00 0.00 N ATOM 0 H HIS A 29 4.629 -3.668 -5.414 1.00 0.00 H new ATOM 0 HA HIS A 29 3.516 -5.913 -4.028 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.867 -3.879 -3.121 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.751 -3.088 -4.681 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.232 -3.153 -5.859 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.667 -5.467 -2.853 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.031 -4.078 -4.954 1.00 0.00 H new ATOM 414 N MET A 30 2.280 -5.102 -6.990 1.00 0.00 N ATOM 415 CA MET A 30 1.494 -5.611 -8.108 1.00 0.00 C ATOM 416 C MET A 30 1.782 -7.090 -8.346 1.00 0.00 C ATOM 417 O MET A 30 0.891 -7.852 -8.722 1.00 0.00 O ATOM 418 CB MET A 30 1.795 -4.810 -9.377 1.00 0.00 C ATOM 419 CG MET A 30 1.164 -3.428 -9.387 1.00 0.00 C ATOM 420 SD MET A 30 -0.629 -3.481 -9.201 1.00 0.00 S ATOM 421 CE MET A 30 -1.147 -3.522 -10.915 1.00 0.00 C ATOM 0 H MET A 30 2.672 -4.172 -7.139 1.00 0.00 H new ATOM 0 HA MET A 30 0.439 -5.500 -7.859 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.875 -4.708 -9.485 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.439 -5.369 -10.243 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.591 -2.832 -8.581 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.414 -2.926 -10.322 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.235 -3.557 -10.965 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.788 -2.628 -11.425 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.733 -4.407 -11.399 1.00 0.00 H new ATOM 431 N ARG A 31 3.030 -7.488 -8.125 1.00 0.00 N ATOM 432 CA ARG A 31 3.434 -8.876 -8.317 1.00 0.00 C ATOM 433 C ARG A 31 2.364 -9.831 -7.797 1.00 0.00 C ATOM 434 O ARG A 31 1.977 -10.779 -8.480 1.00 0.00 O ATOM 435 CB ARG A 31 4.762 -9.145 -7.607 1.00 0.00 C ATOM 436 CG ARG A 31 5.883 -8.213 -8.037 1.00 0.00 C ATOM 437 CD ARG A 31 7.198 -8.576 -7.366 1.00 0.00 C ATOM 438 NE ARG A 31 7.621 -9.936 -7.691 1.00 0.00 N ATOM 439 CZ ARG A 31 8.841 -10.404 -7.449 1.00 0.00 C ATOM 440 NH1 ARG A 31 9.753 -9.626 -6.882 1.00 0.00 N ATOM 441 NH2 ARG A 31 9.150 -11.653 -7.773 1.00 0.00 N ATOM 0 H ARG A 31 3.779 -6.870 -7.813 1.00 0.00 H new ATOM 0 HA ARG A 31 3.560 -9.047 -9.386 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.615 -9.050 -6.531 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.064 -10.175 -7.798 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.001 -8.259 -9.120 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.618 -7.185 -7.789 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.970 -7.872 -7.677 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.093 -8.477 -6.286 1.00 0.00 H new ATOM 0 HE ARG A 31 6.943 -10.560 -8.128 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.519 -8.666 -6.630 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.689 -9.988 -6.697 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.451 -12.255 -8.208 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.087 -12.011 -7.587 1.00 0.00 H new ATOM 455 N THR A 32 1.890 -9.575 -6.581 1.00 0.00 N ATOM 456 CA THR A 32 0.866 -10.412 -5.968 1.00 0.00 C ATOM 457 C THR A 32 -0.380 -10.487 -6.844 1.00 0.00 C ATOM 458 O THR A 32 -0.900 -11.571 -7.108 1.00 0.00 O ATOM 459 CB THR A 32 0.470 -9.886 -4.576 1.00 0.00 C ATOM 460 OG1 THR A 32 0.080 -8.511 -4.665 1.00 0.00 O ATOM 461 CG2 THR A 32 1.624 -10.029 -3.595 1.00 0.00 C ATOM 0 H THR A 32 2.199 -8.795 -6.002 1.00 0.00 H new ATOM 0 HA THR A 32 1.294 -11.409 -5.863 1.00 0.00 H new ATOM 0 HB THR A 32 -0.370 -10.479 -4.213 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.858 -7.965 -4.904 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.321 -9.651 -2.619 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.899 -11.080 -3.508 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.480 -9.459 -3.955 1.00 0.00 H new ATOM 469 N HIS A 33 -0.853 -9.329 -7.292 1.00 0.00 N ATOM 470 CA HIS A 33 -2.038 -9.264 -8.140 1.00 0.00 C ATOM 471 C HIS A 33 -1.816 -10.025 -9.444 1.00 0.00 C ATOM 472 O HIS A 33 -2.581 -10.927 -9.788 1.00 0.00 O ATOM 473 CB HIS A 33 -2.397 -7.809 -8.441 1.00 0.00 C ATOM 474 CG HIS A 33 -2.968 -7.078 -7.265 1.00 0.00 C ATOM 475 ND1 HIS A 33 -3.915 -7.626 -6.425 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.720 -5.835 -6.790 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.226 -6.751 -5.485 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.514 -5.656 -5.683 1.00 0.00 N ATOM 0 H HIS A 33 -0.434 -8.423 -7.082 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.864 -9.731 -7.603 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.504 -7.287 -8.785 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.117 -7.783 -9.259 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -4.313 -8.561 -6.515 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.027 -5.118 -7.204 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.941 -6.905 -4.690 1.00 0.00 H new