USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=11 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 20:sc= 0.139 USER MOD Set 1.2: A 16 CYS SG : rot -62:sc= -0.724 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.4 K(o=-2.6,f=-5.5) USER MOD Set 1.4: A 30 MET CE :methyl -140:sc= -0.217 (180deg=-0.652) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -0.441 K(o=-2.6,f=-5.6) USER MOD Single : A 11 TYR OH : rot 180:sc=-0.00843 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 168:sc=-0.00267 (180deg=-0.135) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0432 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.764 9.686 -6.048 1.00 0.00 N ATOM 105 CA PRO A 10 1.003 9.494 -7.482 1.00 0.00 C ATOM 106 C PRO A 10 0.701 8.069 -7.934 1.00 0.00 C ATOM 107 O PRO A 10 0.475 7.818 -9.118 1.00 0.00 O ATOM 108 CB PRO A 10 2.495 9.800 -7.637 1.00 0.00 C ATOM 109 CG PRO A 10 3.081 9.519 -6.297 1.00 0.00 C ATOM 110 CD PRO A 10 2.016 9.875 -5.296 1.00 0.00 C ATOM 0 HA PRO A 10 0.359 10.128 -8.091 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.949 9.176 -8.406 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.658 10.837 -7.931 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.366 8.471 -6.208 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.983 10.109 -6.134 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.058 9.231 -4.418 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.122 10.901 -4.944 1.00 0.00 H new ATOM 118 N TYR A 11 0.699 7.141 -6.984 1.00 0.00 N ATOM 119 CA TYR A 11 0.426 5.740 -7.286 1.00 0.00 C ATOM 120 C TYR A 11 -0.559 5.149 -6.283 1.00 0.00 C ATOM 121 O TYR A 11 -0.320 5.164 -5.076 1.00 0.00 O ATOM 122 CB TYR A 11 1.726 4.933 -7.277 1.00 0.00 C ATOM 123 CG TYR A 11 2.870 5.620 -7.987 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.004 5.541 -9.368 1.00 0.00 C ATOM 125 CD2 TYR A 11 3.818 6.347 -7.278 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.048 6.167 -10.022 1.00 0.00 C ATOM 127 CE2 TYR A 11 4.865 6.977 -7.923 1.00 0.00 C ATOM 128 CZ TYR A 11 4.975 6.884 -9.295 1.00 0.00 C ATOM 129 OH TYR A 11 6.017 7.509 -9.941 1.00 0.00 O ATOM 0 H TYR A 11 0.883 7.333 -5.999 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.020 5.688 -8.279 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.015 4.738 -6.244 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.547 3.966 -7.746 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.279 4.981 -9.940 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.735 6.421 -6.204 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.137 6.095 -11.096 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.593 7.539 -7.356 1.00 0.00 H new ATOM 0 HH TYR A 11 6.579 7.971 -9.284 1.00 0.00 H new ATOM 139 N GLY A 12 -1.671 4.626 -6.793 1.00 0.00 N ATOM 140 CA GLY A 12 -2.677 4.036 -5.929 1.00 0.00 C ATOM 141 C GLY A 12 -3.284 2.779 -6.521 1.00 0.00 C ATOM 142 O GLY A 12 -3.937 2.828 -7.564 1.00 0.00 O ATOM 0 H GLY A 12 -1.893 4.601 -7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.229 3.800 -4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.466 4.765 -5.745 1.00 0.00 H new ATOM 146 N CYS A 13 -3.067 1.650 -5.856 1.00 0.00 N ATOM 147 CA CYS A 13 -3.596 0.374 -6.323 1.00 0.00 C ATOM 148 C CYS A 13 -5.108 0.308 -6.130 1.00 0.00 C ATOM 149 O CYS A 13 -5.595 0.157 -5.009 1.00 0.00 O ATOM 150 CB CYS A 13 -2.924 -0.783 -5.580 1.00 0.00 C ATOM 151 SG CYS A 13 -3.329 -2.430 -6.245 1.00 0.00 S ATOM 0 H CYS A 13 -2.528 1.592 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.380 0.287 -7.388 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.843 -0.644 -5.615 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.216 -0.745 -4.531 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.767 -2.310 -7.463 1.00 0.00 H new ATOM 156 N SER A 14 -5.845 0.421 -7.230 1.00 0.00 N ATOM 157 CA SER A 14 -7.302 0.378 -7.181 1.00 0.00 C ATOM 158 C SER A 14 -7.795 -1.044 -6.928 1.00 0.00 C ATOM 159 O SER A 14 -8.798 -1.251 -6.245 1.00 0.00 O ATOM 160 CB SER A 14 -7.893 0.909 -8.489 1.00 0.00 C ATOM 161 OG SER A 14 -7.534 2.264 -8.697 1.00 0.00 O ATOM 0 H SER A 14 -5.458 0.543 -8.166 1.00 0.00 H new ATOM 0 HA SER A 14 -7.632 1.011 -6.357 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.540 0.304 -9.324 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.979 0.817 -8.465 1.00 0.00 H new ATOM 0 HG SER A 14 -7.922 2.580 -9.540 1.00 0.00 H new ATOM 167 N GLU A 15 -7.083 -2.019 -7.483 1.00 0.00 N ATOM 168 CA GLU A 15 -7.448 -3.420 -7.318 1.00 0.00 C ATOM 169 C GLU A 15 -7.828 -3.717 -5.870 1.00 0.00 C ATOM 170 O GLU A 15 -8.960 -4.104 -5.580 1.00 0.00 O ATOM 171 CB GLU A 15 -6.293 -4.326 -7.750 1.00 0.00 C ATOM 172 CG GLU A 15 -6.331 -4.701 -9.222 1.00 0.00 C ATOM 173 CD GLU A 15 -6.036 -3.523 -10.131 1.00 0.00 C ATOM 174 OE1 GLU A 15 -4.870 -3.078 -10.167 1.00 0.00 O ATOM 175 OE2 GLU A 15 -6.972 -3.048 -10.808 1.00 0.00 O ATOM 0 H GLU A 15 -6.250 -1.864 -8.051 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.313 -3.620 -7.951 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.349 -3.824 -7.536 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.313 -5.237 -7.151 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.605 -5.492 -9.411 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.313 -5.106 -9.465 1.00 0.00 H new ATOM 182 N CYS A 16 -6.872 -3.533 -4.965 1.00 0.00 N ATOM 183 CA CYS A 16 -7.104 -3.780 -3.547 1.00 0.00 C ATOM 184 C CYS A 16 -7.427 -2.482 -2.814 1.00 0.00 C ATOM 185 O CYS A 16 -8.325 -2.438 -1.974 1.00 0.00 O ATOM 186 CB CYS A 16 -5.877 -4.443 -2.917 1.00 0.00 C ATOM 187 SG CYS A 16 -4.403 -3.375 -2.857 1.00 0.00 S ATOM 0 H CYS A 16 -5.929 -3.214 -5.189 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.959 -4.450 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.127 -4.756 -1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.636 -5.345 -3.479 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.047 -3.059 -4.067 1.00 0.00 H new ATOM 192 N GLY A 17 -6.687 -1.426 -3.138 1.00 0.00 N ATOM 193 CA GLY A 17 -6.910 -0.141 -2.501 1.00 0.00 C ATOM 194 C GLY A 17 -5.749 0.280 -1.622 1.00 0.00 C ATOM 195 O GLY A 17 -5.905 0.447 -0.412 1.00 0.00 O ATOM 0 H GLY A 17 -5.938 -1.437 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.075 0.617 -3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.818 -0.190 -1.900 1.00 0.00 H new ATOM 199 N LYS A 18 -4.580 0.450 -2.229 1.00 0.00 N ATOM 200 CA LYS A 18 -3.386 0.853 -1.495 1.00 0.00 C ATOM 201 C LYS A 18 -2.681 2.010 -2.195 1.00 0.00 C ATOM 202 O LYS A 18 -3.076 2.421 -3.286 1.00 0.00 O ATOM 203 CB LYS A 18 -2.427 -0.331 -1.350 1.00 0.00 C ATOM 204 CG LYS A 18 -2.823 -1.304 -0.254 1.00 0.00 C ATOM 205 CD LYS A 18 -1.613 -2.021 0.319 1.00 0.00 C ATOM 206 CE LYS A 18 -1.910 -2.609 1.690 1.00 0.00 C ATOM 207 NZ LYS A 18 -2.758 -3.830 1.598 1.00 0.00 N ATOM 0 H LYS A 18 -4.433 0.315 -3.229 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.695 1.186 -0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.378 -0.866 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.425 0.047 -1.144 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.339 -0.767 0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.526 -2.036 -0.652 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.305 -2.816 -0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.778 -1.324 0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.973 -2.854 2.191 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.414 -1.862 2.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.938 -4.200 2.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.662 -3.591 1.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.267 -4.552 1.033 1.00 0.00 H new ATOM 221 N ALA A 19 -1.635 2.530 -1.562 1.00 0.00 N ATOM 222 CA ALA A 19 -0.872 3.636 -2.126 1.00 0.00 C ATOM 223 C ALA A 19 0.617 3.483 -1.835 1.00 0.00 C ATOM 224 O ALA A 19 1.004 2.870 -0.840 1.00 0.00 O ATOM 225 CB ALA A 19 -1.385 4.962 -1.582 1.00 0.00 C ATOM 0 H ALA A 19 -1.296 2.203 -0.657 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.006 3.622 -3.208 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.806 5.780 -2.011 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.435 5.082 -1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.281 4.975 -0.497 1.00 0.00 H new ATOM 231 N PHE A 20 1.447 4.042 -2.709 1.00 0.00 N ATOM 232 CA PHE A 20 2.894 3.966 -2.546 1.00 0.00 C ATOM 233 C PHE A 20 3.559 5.272 -2.970 1.00 0.00 C ATOM 234 O PHE A 20 3.534 5.640 -4.145 1.00 0.00 O ATOM 235 CB PHE A 20 3.460 2.803 -3.363 1.00 0.00 C ATOM 236 CG PHE A 20 2.649 1.543 -3.254 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.514 1.364 -4.029 1.00 0.00 C ATOM 238 CD2 PHE A 20 3.022 0.537 -2.377 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.766 0.206 -3.931 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.278 -0.623 -2.275 1.00 0.00 C ATOM 241 CZ PHE A 20 1.148 -0.788 -3.052 1.00 0.00 C ATOM 0 H PHE A 20 1.142 4.553 -3.538 1.00 0.00 H new ATOM 0 HA PHE A 20 3.107 3.797 -1.490 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.517 3.099 -4.410 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.479 2.600 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.210 2.139 -4.718 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.904 0.661 -1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.116 0.079 -4.541 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.580 -1.400 -1.588 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.564 -1.693 -2.972 1.00 0.00 H new ATOM 251 N ARG A 21 4.152 5.968 -2.006 1.00 0.00 N ATOM 252 CA ARG A 21 4.822 7.233 -2.279 1.00 0.00 C ATOM 253 C ARG A 21 5.608 7.162 -3.585 1.00 0.00 C ATOM 254 O ARG A 21 5.609 8.108 -4.372 1.00 0.00 O ATOM 255 CB ARG A 21 5.760 7.597 -1.126 1.00 0.00 C ATOM 256 CG ARG A 21 6.072 9.082 -1.040 1.00 0.00 C ATOM 257 CD ARG A 21 6.825 9.420 0.237 1.00 0.00 C ATOM 258 NE ARG A 21 7.196 10.831 0.297 1.00 0.00 N ATOM 259 CZ ARG A 21 8.134 11.377 -0.468 1.00 0.00 C ATOM 260 NH1 ARG A 21 8.793 10.635 -1.346 1.00 0.00 N ATOM 261 NH2 ARG A 21 8.415 12.669 -0.355 1.00 0.00 N ATOM 0 H ARG A 21 4.182 5.677 -1.029 1.00 0.00 H new ATOM 0 HA ARG A 21 4.059 8.005 -2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.310 7.274 -0.187 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.693 7.044 -1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.666 9.381 -1.904 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.144 9.653 -1.078 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.206 9.171 1.099 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.723 8.806 0.301 1.00 0.00 H new ATOM 0 HE ARG A 21 6.708 11.430 0.963 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.580 9.641 -1.436 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.513 11.057 -1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.910 13.244 0.320 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.136 13.088 -0.943 1.00 0.00 H new ATOM 275 N SER A 22 6.275 6.034 -3.807 1.00 0.00 N ATOM 276 CA SER A 22 7.069 5.841 -5.015 1.00 0.00 C ATOM 277 C SER A 22 6.458 4.757 -5.899 1.00 0.00 C ATOM 278 O SER A 22 5.589 4.001 -5.463 1.00 0.00 O ATOM 279 CB SER A 22 8.507 5.469 -4.652 1.00 0.00 C ATOM 280 OG SER A 22 9.416 5.918 -5.642 1.00 0.00 O ATOM 0 H SER A 22 6.281 5.240 -3.167 1.00 0.00 H new ATOM 0 HA SER A 22 7.074 6.779 -5.571 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.767 5.908 -3.689 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.589 4.388 -4.542 1.00 0.00 H new ATOM 0 HG SER A 22 10.328 5.669 -5.385 1.00 0.00 H new ATOM 286 N LYS A 23 6.919 4.688 -7.143 1.00 0.00 N ATOM 287 CA LYS A 23 6.421 3.697 -8.089 1.00 0.00 C ATOM 288 C LYS A 23 6.937 2.304 -7.741 1.00 0.00 C ATOM 289 O LYS A 23 6.156 1.390 -7.478 1.00 0.00 O ATOM 290 CB LYS A 23 6.840 4.066 -9.514 1.00 0.00 C ATOM 291 CG LYS A 23 6.064 3.324 -10.588 1.00 0.00 C ATOM 292 CD LYS A 23 6.143 4.038 -11.927 1.00 0.00 C ATOM 293 CE LYS A 23 5.319 3.327 -12.988 1.00 0.00 C ATOM 294 NZ LYS A 23 3.859 3.402 -12.700 1.00 0.00 N ATOM 0 H LYS A 23 7.637 5.307 -7.520 1.00 0.00 H new ATOM 0 HA LYS A 23 5.333 3.688 -8.027 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.707 5.138 -9.657 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.903 3.858 -9.636 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.458 2.313 -10.690 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.021 3.230 -10.286 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.788 5.063 -11.815 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.183 4.094 -12.250 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.520 3.772 -13.963 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.625 2.282 -13.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.324 3.090 -13.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.632 2.786 -11.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.600 4.383 -12.470 1.00 0.00 H new ATOM 308 N SER A 24 8.258 2.151 -7.740 1.00 0.00 N ATOM 309 CA SER A 24 8.878 0.869 -7.426 1.00 0.00 C ATOM 310 C SER A 24 8.073 0.121 -6.368 1.00 0.00 C ATOM 311 O SER A 24 7.688 -1.032 -6.565 1.00 0.00 O ATOM 312 CB SER A 24 10.313 1.079 -6.938 1.00 0.00 C ATOM 313 OG SER A 24 10.357 2.006 -5.868 1.00 0.00 O ATOM 0 H SER A 24 8.919 2.898 -7.953 1.00 0.00 H new ATOM 0 HA SER A 24 8.895 0.269 -8.336 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.734 0.127 -6.616 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.931 1.439 -7.761 1.00 0.00 H new ATOM 0 HG SER A 24 11.284 2.121 -5.573 1.00 0.00 H new ATOM 319 N TYR A 25 7.824 0.785 -5.245 1.00 0.00 N ATOM 320 CA TYR A 25 7.067 0.183 -4.153 1.00 0.00 C ATOM 321 C TYR A 25 5.849 -0.567 -4.684 1.00 0.00 C ATOM 322 O TYR A 25 5.599 -1.714 -4.308 1.00 0.00 O ATOM 323 CB TYR A 25 6.625 1.257 -3.158 1.00 0.00 C ATOM 324 CG TYR A 25 7.623 1.503 -2.050 1.00 0.00 C ATOM 325 CD1 TYR A 25 7.565 0.783 -0.863 1.00 0.00 C ATOM 326 CD2 TYR A 25 8.625 2.457 -2.189 1.00 0.00 C ATOM 327 CE1 TYR A 25 8.474 1.005 0.153 1.00 0.00 C ATOM 328 CE2 TYR A 25 9.539 2.684 -1.179 1.00 0.00 C ATOM 329 CZ TYR A 25 9.460 1.956 -0.010 1.00 0.00 C ATOM 330 OH TYR A 25 10.369 2.181 0.999 1.00 0.00 O ATOM 0 H TYR A 25 8.135 1.740 -5.067 1.00 0.00 H new ATOM 0 HA TYR A 25 7.716 -0.529 -3.644 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.454 2.190 -3.695 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.672 0.963 -2.718 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.795 0.037 -0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 25 8.690 3.030 -3.102 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.413 0.437 1.070 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.312 3.428 -1.304 1.00 0.00 H new ATOM 0 HH TYR A 25 10.997 2.881 0.724 1.00 0.00 H new ATOM 340 N LEU A 26 5.094 0.087 -5.559 1.00 0.00 N ATOM 341 CA LEU A 26 3.902 -0.516 -6.143 1.00 0.00 C ATOM 342 C LEU A 26 4.221 -1.882 -6.744 1.00 0.00 C ATOM 343 O LEU A 26 3.523 -2.863 -6.485 1.00 0.00 O ATOM 344 CB LEU A 26 3.315 0.402 -7.218 1.00 0.00 C ATOM 345 CG LEU A 26 2.104 -0.142 -7.977 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.969 -0.457 -7.016 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.649 0.852 -9.036 1.00 0.00 C ATOM 0 H LEU A 26 5.286 1.036 -5.880 1.00 0.00 H new ATOM 0 HA LEU A 26 3.168 -0.651 -5.349 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.031 1.344 -6.748 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.099 0.630 -7.940 1.00 0.00 H new ATOM 0 HG LEU A 26 2.396 -1.066 -8.476 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.116 -0.843 -7.574 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.299 -1.205 -6.295 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.677 0.451 -6.488 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.786 0.449 -9.567 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.374 1.792 -8.558 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.460 1.028 -9.743 1.00 0.00 H new ATOM 359 N ILE A 27 5.279 -1.937 -7.544 1.00 0.00 N ATOM 360 CA ILE A 27 5.693 -3.183 -8.178 1.00 0.00 C ATOM 361 C ILE A 27 5.772 -4.317 -7.162 1.00 0.00 C ATOM 362 O ILE A 27 5.027 -5.294 -7.248 1.00 0.00 O ATOM 363 CB ILE A 27 7.059 -3.035 -8.873 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.970 -2.015 -10.009 1.00 0.00 C ATOM 365 CG2 ILE A 27 7.535 -4.381 -9.399 1.00 0.00 C ATOM 366 CD1 ILE A 27 8.281 -1.316 -10.297 1.00 0.00 C ATOM 0 H ILE A 27 5.866 -1.134 -7.769 1.00 0.00 H new ATOM 0 HA ILE A 27 4.938 -3.421 -8.927 1.00 0.00 H new ATOM 0 HB ILE A 27 7.784 -2.675 -8.143 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.630 -2.519 -10.914 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.217 -1.268 -9.758 1.00 0.00 H new ATOM 0 HG21 ILE A 27 8.502 -4.259 -9.888 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.633 -5.082 -8.570 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.812 -4.767 -10.117 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.144 -0.607 -11.114 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.613 -0.783 -9.406 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.032 -2.054 -10.579 1.00 0.00 H new ATOM 378 N ILE A 28 6.677 -4.180 -6.199 1.00 0.00 N ATOM 379 CA ILE A 28 6.850 -5.191 -5.164 1.00 0.00 C ATOM 380 C ILE A 28 5.505 -5.650 -4.612 1.00 0.00 C ATOM 381 O ILE A 28 5.391 -6.739 -4.048 1.00 0.00 O ATOM 382 CB ILE A 28 7.717 -4.667 -4.004 1.00 0.00 C ATOM 383 CG1 ILE A 28 9.079 -4.204 -4.525 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.887 -5.743 -2.942 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.096 -2.760 -4.973 1.00 0.00 C ATOM 0 H ILE A 28 7.302 -3.378 -6.114 1.00 0.00 H new ATOM 0 HA ILE A 28 7.355 -6.036 -5.631 1.00 0.00 H new ATOM 0 HB ILE A 28 7.214 -3.813 -3.550 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.824 -4.342 -3.742 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.374 -4.839 -5.361 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.502 -5.358 -2.129 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.909 -6.029 -2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.372 -6.615 -3.382 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.093 -2.501 -5.330 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.375 -2.620 -5.778 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.832 -2.116 -4.134 1.00 0.00 H new ATOM 397 N HIS A 29 4.486 -4.812 -4.779 1.00 0.00 N ATOM 398 CA HIS A 29 3.147 -5.132 -4.299 1.00 0.00 C ATOM 399 C HIS A 29 2.296 -5.724 -5.419 1.00 0.00 C ATOM 400 O HIS A 29 1.423 -6.556 -5.173 1.00 0.00 O ATOM 401 CB HIS A 29 2.471 -3.881 -3.737 1.00 0.00 C ATOM 402 CG HIS A 29 0.980 -3.994 -3.648 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.336 -4.687 -2.645 1.00 0.00 N ATOM 404 CD2 HIS A 29 0.006 -3.495 -4.444 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.970 -4.611 -2.829 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.197 -3.893 -3.914 1.00 0.00 N ATOM 0 H HIS A 29 4.563 -3.907 -5.243 1.00 0.00 H new ATOM 0 HA HIS A 29 3.240 -5.873 -3.505 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.871 -3.677 -2.744 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.726 -3.027 -4.365 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.148 -2.895 -5.331 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.724 -5.060 -2.199 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.116 -3.670 -4.296 1.00 0.00 H new ATOM 414 N MET A 30 2.557 -5.289 -6.647 1.00 0.00 N ATOM 415 CA MET A 30 1.815 -5.777 -7.804 1.00 0.00 C ATOM 416 C MET A 30 2.277 -7.178 -8.195 1.00 0.00 C ATOM 417 O MET A 30 1.538 -7.931 -8.828 1.00 0.00 O ATOM 418 CB MET A 30 1.987 -4.822 -8.986 1.00 0.00 C ATOM 419 CG MET A 30 0.983 -3.681 -8.997 1.00 0.00 C ATOM 420 SD MET A 30 -0.532 -4.097 -9.881 1.00 0.00 S ATOM 421 CE MET A 30 -1.629 -2.805 -9.301 1.00 0.00 C ATOM 0 H MET A 30 3.276 -4.600 -6.867 1.00 0.00 H new ATOM 0 HA MET A 30 0.760 -5.824 -7.535 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.995 -4.408 -8.964 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.894 -5.386 -9.914 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.737 -3.409 -7.971 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.439 -2.805 -9.458 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.620 -3.222 -9.123 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.239 -2.386 -8.373 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.696 -2.020 -10.054 1.00 0.00 H new ATOM 431 N ARG A 31 3.504 -7.519 -7.813 1.00 0.00 N ATOM 432 CA ARG A 31 4.064 -8.828 -8.126 1.00 0.00 C ATOM 433 C ARG A 31 3.037 -9.931 -7.885 1.00 0.00 C ATOM 434 O ARG A 31 3.018 -10.942 -8.588 1.00 0.00 O ATOM 435 CB ARG A 31 5.313 -9.087 -7.281 1.00 0.00 C ATOM 436 CG ARG A 31 5.030 -9.196 -5.792 1.00 0.00 C ATOM 437 CD ARG A 31 6.298 -9.478 -5.003 1.00 0.00 C ATOM 438 NE ARG A 31 6.863 -10.786 -5.323 1.00 0.00 N ATOM 439 CZ ARG A 31 7.678 -11.003 -6.349 1.00 0.00 C ATOM 440 NH1 ARG A 31 8.022 -10.004 -7.150 1.00 0.00 N ATOM 441 NH2 ARG A 31 8.151 -12.222 -6.575 1.00 0.00 N ATOM 0 H ARG A 31 4.128 -6.907 -7.287 1.00 0.00 H new ATOM 0 HA ARG A 31 4.339 -8.835 -9.181 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.786 -10.008 -7.621 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.028 -8.281 -7.448 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.578 -8.269 -5.438 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.306 -9.991 -5.615 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.035 -8.703 -5.213 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.080 -9.429 -3.936 1.00 0.00 H new ATOM 0 HE ARG A 31 6.618 -11.576 -4.726 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.661 -9.066 -6.979 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.648 -10.174 -7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.889 -12.993 -5.961 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.777 -12.388 -7.363 1.00 0.00 H new ATOM 455 N THR A 32 2.183 -9.730 -6.886 1.00 0.00 N ATOM 456 CA THR A 32 1.155 -10.706 -6.551 1.00 0.00 C ATOM 457 C THR A 32 -0.116 -10.466 -7.357 1.00 0.00 C ATOM 458 O THR A 32 -0.787 -11.410 -7.774 1.00 0.00 O ATOM 459 CB THR A 32 0.811 -10.668 -5.050 1.00 0.00 C ATOM 460 OG1 THR A 32 0.296 -11.937 -4.632 1.00 0.00 O ATOM 461 CG2 THR A 32 -0.210 -9.579 -4.756 1.00 0.00 C ATOM 0 H THR A 32 2.184 -8.899 -6.295 1.00 0.00 H new ATOM 0 HA THR A 32 1.560 -11.687 -6.799 1.00 0.00 H new ATOM 0 HB THR A 32 1.724 -10.447 -4.497 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.081 -11.904 -3.676 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.437 -9.571 -3.690 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.197 -8.611 -5.047 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.122 -9.774 -5.320 1.00 0.00 H new ATOM 469 N HIS A 33 -0.441 -9.195 -7.576 1.00 0.00 N ATOM 470 CA HIS A 33 -1.632 -8.830 -8.335 1.00 0.00 C ATOM 471 C HIS A 33 -1.546 -9.355 -9.765 1.00 0.00 C ATOM 472 O HIS A 33 -2.548 -9.772 -10.346 1.00 0.00 O ATOM 473 CB HIS A 33 -1.810 -7.312 -8.346 1.00 0.00 C ATOM 474 CG HIS A 33 -2.511 -6.783 -7.133 1.00 0.00 C ATOM 475 ND1 HIS A 33 -3.558 -7.439 -6.522 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.308 -5.653 -6.415 1.00 0.00 C ATOM 477 CE1 HIS A 33 -3.970 -6.735 -5.482 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.227 -5.647 -5.396 1.00 0.00 N ATOM 0 H HIS A 33 0.104 -8.401 -7.239 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.496 -9.285 -7.851 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.831 -6.840 -8.424 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.373 -7.027 -9.235 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.953 -8.329 -6.825 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.561 -4.897 -6.608 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.777 -7.004 -4.816 1.00 0.00 H new