USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 174 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 -131:sc= 0.102 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.619 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.24 K(o=-2.9,f=-5!) USER MOD Set 1.4: A 32 MET CE :methyl -117:sc= -0.35 (180deg=-0.278) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.05! C(o=-2.9!,f=-8.2!) USER MOD Set 2.1: A 24 SER OG : rot 129:sc= 0.502 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0.503 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 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 25 LYS NZ :NH3+ 156:sc= -0.353 (180deg=-1.12) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -78:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.796 -3.837 2.505 1.00 0.00 N ATOM 135 CA TYR A 13 -4.756 -2.969 1.964 1.00 0.00 C ATOM 136 C TYR A 13 -5.367 -1.803 1.193 1.00 0.00 C ATOM 137 O TYR A 13 -6.550 -1.817 0.857 1.00 0.00 O ATOM 138 CB TYR A 13 -3.823 -3.766 1.052 1.00 0.00 C ATOM 139 CG TYR A 13 -3.544 -5.168 1.545 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.741 -5.388 2.657 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.086 -6.273 0.900 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.483 -6.667 3.111 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.836 -7.556 1.347 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.033 -7.748 2.453 1.00 0.00 C ATOM 145 OH TYR A 13 -2.781 -9.023 2.903 1.00 0.00 O ATOM 0 HA TYR A 13 -4.181 -2.567 2.799 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.262 -3.821 0.056 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.879 -3.230 0.955 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.311 -4.544 3.176 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.714 -6.126 0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.854 -6.820 3.976 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.266 -8.404 0.834 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.243 -9.670 2.330 1.00 0.00 H new ATOM 155 N GLY A 14 -4.548 -0.793 0.914 1.00 0.00 N ATOM 156 CA GLY A 14 -5.023 0.367 0.184 1.00 0.00 C ATOM 157 C GLY A 14 -4.334 1.646 0.616 1.00 0.00 C ATOM 158 O GLY A 14 -4.175 1.902 1.810 1.00 0.00 O ATOM 0 H GLY A 14 -3.564 -0.758 1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.860 0.213 -0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.098 0.470 0.331 1.00 0.00 H new ATOM 162 N CYS A 15 -3.921 2.452 -0.357 1.00 0.00 N ATOM 163 CA CYS A 15 -3.242 3.710 -0.072 1.00 0.00 C ATOM 164 C CYS A 15 -4.251 4.816 0.228 1.00 0.00 C ATOM 165 O CYS A 15 -5.378 4.793 -0.266 1.00 0.00 O ATOM 166 CB CYS A 15 -2.359 4.117 -1.253 1.00 0.00 C ATOM 167 SG CYS A 15 -1.802 5.850 -1.204 1.00 0.00 S ATOM 0 H CYS A 15 -4.045 2.256 -1.350 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.615 3.565 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.485 3.466 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.910 3.950 -2.179 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.015 6.407 -2.359 1.00 0.00 H new ATOM 172 N SER A 16 -3.836 5.783 1.040 1.00 0.00 N ATOM 173 CA SER A 16 -4.703 6.896 1.408 1.00 0.00 C ATOM 174 C SER A 16 -4.178 8.208 0.832 1.00 0.00 C ATOM 175 O SER A 16 -4.952 9.061 0.400 1.00 0.00 O ATOM 176 CB SER A 16 -4.813 7.002 2.930 1.00 0.00 C ATOM 177 OG SER A 16 -3.546 7.247 3.517 1.00 0.00 O ATOM 0 H SER A 16 -2.905 5.818 1.455 1.00 0.00 H new ATOM 0 HA SER A 16 -5.692 6.707 0.991 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.501 7.806 3.193 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.232 6.080 3.333 1.00 0.00 H new ATOM 0 HG SER A 16 -3.643 7.312 4.490 1.00 0.00 H new ATOM 183 N GLU A 17 -2.858 8.360 0.830 1.00 0.00 N ATOM 184 CA GLU A 17 -2.229 9.567 0.308 1.00 0.00 C ATOM 185 C GLU A 17 -2.918 10.029 -0.973 1.00 0.00 C ATOM 186 O GLU A 17 -3.196 11.216 -1.148 1.00 0.00 O ATOM 187 CB GLU A 17 -0.743 9.321 0.041 1.00 0.00 C ATOM 188 CG GLU A 17 0.070 9.077 1.301 1.00 0.00 C ATOM 189 CD GLU A 17 0.387 10.358 2.048 1.00 0.00 C ATOM 190 OE1 GLU A 17 1.008 11.258 1.445 1.00 0.00 O ATOM 191 OE2 GLU A 17 0.013 10.460 3.235 1.00 0.00 O ATOM 0 H GLU A 17 -2.203 7.662 1.184 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.330 10.352 1.058 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.639 8.461 -0.620 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.330 10.181 -0.487 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.480 8.404 1.959 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.001 8.575 1.037 1.00 0.00 H new ATOM 198 N CYS A 18 -3.189 9.083 -1.866 1.00 0.00 N ATOM 199 CA CYS A 18 -3.844 9.391 -3.131 1.00 0.00 C ATOM 200 C CYS A 18 -5.118 8.568 -3.299 1.00 0.00 C ATOM 201 O CYS A 18 -6.101 9.036 -3.871 1.00 0.00 O ATOM 202 CB CYS A 18 -2.893 9.122 -4.300 1.00 0.00 C ATOM 203 SG CYS A 18 -2.536 7.358 -4.577 1.00 0.00 S ATOM 0 H CYS A 18 -2.965 8.096 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.113 10.447 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.324 9.542 -5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.955 9.648 -4.120 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.725 7.232 -5.586 1.00 0.00 H new ATOM 208 N GLY A 19 -5.092 7.338 -2.794 1.00 0.00 N ATOM 209 CA GLY A 19 -6.250 6.469 -2.898 1.00 0.00 C ATOM 210 C GLY A 19 -6.081 5.401 -3.960 1.00 0.00 C ATOM 211 O GLY A 19 -6.789 5.399 -4.967 1.00 0.00 O ATOM 0 H GLY A 19 -4.290 6.928 -2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.431 5.993 -1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.131 7.069 -3.127 1.00 0.00 H new ATOM 215 N LYS A 20 -5.139 4.491 -3.737 1.00 0.00 N ATOM 216 CA LYS A 20 -4.877 3.413 -4.682 1.00 0.00 C ATOM 217 C LYS A 20 -4.905 2.057 -3.983 1.00 0.00 C ATOM 218 O LYS A 20 -4.128 1.808 -3.061 1.00 0.00 O ATOM 219 CB LYS A 20 -3.522 3.620 -5.362 1.00 0.00 C ATOM 220 CG LYS A 20 -3.436 3.004 -6.748 1.00 0.00 C ATOM 221 CD LYS A 20 -2.064 3.214 -7.367 1.00 0.00 C ATOM 222 CE LYS A 20 -1.820 2.251 -8.519 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.455 2.723 -9.781 1.00 0.00 N ATOM 0 H LYS A 20 -4.544 4.479 -2.909 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.662 3.429 -5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.322 4.689 -5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.741 3.192 -4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.649 1.937 -6.687 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.198 3.445 -7.391 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.978 4.240 -7.724 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.295 3.076 -6.607 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.747 2.134 -8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.213 1.268 -8.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.266 2.039 -10.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.482 2.810 -9.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.061 3.649 -10.042 1.00 0.00 H new ATOM 237 N ALA A 21 -5.803 1.185 -4.428 1.00 0.00 N ATOM 238 CA ALA A 21 -5.929 -0.146 -3.846 1.00 0.00 C ATOM 239 C ALA A 21 -5.180 -1.181 -4.679 1.00 0.00 C ATOM 240 O ALA A 21 -4.980 -1.000 -5.880 1.00 0.00 O ATOM 241 CB ALA A 21 -7.396 -0.529 -3.718 1.00 0.00 C ATOM 0 H ALA A 21 -6.454 1.376 -5.190 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.483 -0.126 -2.852 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.475 -1.525 -3.282 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.905 0.190 -3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.860 -0.527 -4.704 1.00 0.00 H new ATOM 247 N PHE A 22 -4.768 -2.267 -4.033 1.00 0.00 N ATOM 248 CA PHE A 22 -4.040 -3.331 -4.713 1.00 0.00 C ATOM 249 C PHE A 22 -4.565 -4.702 -4.298 1.00 0.00 C ATOM 250 O PHE A 22 -5.272 -4.831 -3.298 1.00 0.00 O ATOM 251 CB PHE A 22 -2.544 -3.231 -4.406 1.00 0.00 C ATOM 252 CG PHE A 22 -1.951 -1.893 -4.744 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.123 -0.811 -3.896 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.222 -1.717 -5.909 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.578 0.422 -4.203 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.675 -0.487 -6.221 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.854 0.584 -5.368 1.00 0.00 C ATOM 0 H PHE A 22 -4.926 -2.433 -3.039 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.193 -3.213 -5.786 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.384 -3.433 -3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.015 -4.005 -4.962 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.689 -0.932 -2.984 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.080 -2.551 -6.581 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.718 1.257 -3.533 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.108 -0.363 -7.132 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.429 1.546 -5.611 1.00 0.00 H new ATOM 267 N SER A 23 -4.214 -5.723 -5.073 1.00 0.00 N ATOM 268 CA SER A 23 -4.653 -7.084 -4.789 1.00 0.00 C ATOM 269 C SER A 23 -3.940 -7.640 -3.560 1.00 0.00 C ATOM 270 O SER A 23 -4.565 -8.233 -2.680 1.00 0.00 O ATOM 271 CB SER A 23 -4.394 -7.989 -5.995 1.00 0.00 C ATOM 272 OG SER A 23 -5.451 -7.900 -6.935 1.00 0.00 O ATOM 0 H SER A 23 -3.627 -5.634 -5.902 1.00 0.00 H new ATOM 0 HA SER A 23 -5.724 -7.058 -4.586 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.455 -7.706 -6.471 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.285 -9.021 -5.662 1.00 0.00 H new ATOM 0 HG SER A 23 -5.261 -8.486 -7.697 1.00 0.00 H new ATOM 278 N SER A 24 -2.627 -7.444 -3.507 1.00 0.00 N ATOM 279 CA SER A 24 -1.826 -7.928 -2.388 1.00 0.00 C ATOM 280 C SER A 24 -1.269 -6.764 -1.575 1.00 0.00 C ATOM 281 O SER A 24 -1.546 -5.600 -1.864 1.00 0.00 O ATOM 282 CB SER A 24 -0.679 -8.805 -2.896 1.00 0.00 C ATOM 283 OG SER A 24 0.422 -8.015 -3.309 1.00 0.00 O ATOM 0 H SER A 24 -2.095 -6.953 -4.226 1.00 0.00 H new ATOM 0 HA SER A 24 -2.471 -8.524 -1.742 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.364 -9.490 -2.109 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.026 -9.416 -3.730 1.00 0.00 H new ATOM 0 HG SER A 24 1.239 -8.341 -2.877 1.00 0.00 H new ATOM 289 N LYS A 25 -0.482 -7.087 -0.554 1.00 0.00 N ATOM 290 CA LYS A 25 0.116 -6.071 0.303 1.00 0.00 C ATOM 291 C LYS A 25 1.417 -5.549 -0.299 1.00 0.00 C ATOM 292 O LYS A 25 1.679 -4.346 -0.287 1.00 0.00 O ATOM 293 CB LYS A 25 0.380 -6.641 1.698 1.00 0.00 C ATOM 294 CG LYS A 25 0.588 -5.577 2.761 1.00 0.00 C ATOM 295 CD LYS A 25 2.051 -5.181 2.876 1.00 0.00 C ATOM 296 CE LYS A 25 2.788 -6.054 3.880 1.00 0.00 C ATOM 297 NZ LYS A 25 3.189 -7.361 3.289 1.00 0.00 N ATOM 0 H LYS A 25 -0.244 -8.046 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.586 -5.241 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.460 -7.273 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.262 -7.281 1.659 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.010 -4.698 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.234 -5.948 3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.529 -5.264 1.900 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.123 -4.136 3.179 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.674 -5.529 4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.151 -6.228 4.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.000 -7.745 3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.392 -8.027 3.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.455 -7.225 2.293 1.00 0.00 H new ATOM 311 N SER A 26 2.228 -6.461 -0.825 1.00 0.00 N ATOM 312 CA SER A 26 3.503 -6.092 -1.430 1.00 0.00 C ATOM 313 C SER A 26 3.308 -5.019 -2.497 1.00 0.00 C ATOM 314 O SER A 26 4.149 -4.136 -2.667 1.00 0.00 O ATOM 315 CB SER A 26 4.175 -7.322 -2.043 1.00 0.00 C ATOM 316 OG SER A 26 3.212 -8.259 -2.491 1.00 0.00 O ATOM 0 H SER A 26 2.025 -7.460 -0.845 1.00 0.00 H new ATOM 0 HA SER A 26 4.145 -5.688 -0.648 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.806 -7.017 -2.878 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.826 -7.790 -1.305 1.00 0.00 H new ATOM 0 HG SER A 26 3.667 -9.035 -2.880 1.00 0.00 H new ATOM 322 N TYR A 27 2.193 -5.104 -3.215 1.00 0.00 N ATOM 323 CA TYR A 27 1.887 -4.143 -4.268 1.00 0.00 C ATOM 324 C TYR A 27 1.633 -2.757 -3.683 1.00 0.00 C ATOM 325 O TYR A 27 1.867 -1.741 -4.339 1.00 0.00 O ATOM 326 CB TYR A 27 0.668 -4.602 -5.068 1.00 0.00 C ATOM 327 CG TYR A 27 1.014 -5.480 -6.250 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.899 -5.044 -7.228 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.458 -6.746 -6.386 1.00 0.00 C ATOM 330 CE1 TYR A 27 2.218 -5.843 -8.309 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.773 -7.552 -7.463 1.00 0.00 C ATOM 332 CZ TYR A 27 1.652 -7.096 -8.423 1.00 0.00 C ATOM 333 OH TYR A 27 1.969 -7.895 -9.497 1.00 0.00 O ATOM 0 H TYR A 27 1.487 -5.828 -3.087 1.00 0.00 H new ATOM 0 HA TYR A 27 2.749 -4.085 -4.933 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.006 -5.147 -4.407 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.126 -3.725 -5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.345 -4.064 -7.142 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.232 -7.106 -5.637 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.907 -5.488 -9.061 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.333 -8.534 -7.553 1.00 0.00 H new ATOM 0 HH TYR A 27 1.486 -8.745 -9.426 1.00 0.00 H new ATOM 343 N LEU A 28 1.153 -2.723 -2.445 1.00 0.00 N ATOM 344 CA LEU A 28 0.867 -1.462 -1.769 1.00 0.00 C ATOM 345 C LEU A 28 2.152 -0.799 -1.286 1.00 0.00 C ATOM 346 O LEU A 28 2.288 0.424 -1.333 1.00 0.00 O ATOM 347 CB LEU A 28 -0.076 -1.697 -0.588 1.00 0.00 C ATOM 348 CG LEU A 28 -0.312 -0.497 0.331 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.208 0.527 -0.348 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.919 -0.948 1.651 1.00 0.00 C ATOM 0 H LEU A 28 0.954 -3.554 -1.888 1.00 0.00 H new ATOM 0 HA LEU A 28 0.384 -0.796 -2.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.039 -2.026 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.322 -2.516 0.012 1.00 0.00 H new ATOM 0 HG LEU A 28 0.650 -0.027 0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.365 1.373 0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.734 0.873 -1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.168 0.069 -0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.080 -0.081 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.872 -1.443 1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.240 -1.644 2.145 1.00 0.00 H new ATOM 362 N ILE A 29 3.094 -1.614 -0.822 1.00 0.00 N ATOM 363 CA ILE A 29 4.370 -1.107 -0.333 1.00 0.00 C ATOM 364 C ILE A 29 5.157 -0.430 -1.451 1.00 0.00 C ATOM 365 O ILE A 29 5.661 0.681 -1.283 1.00 0.00 O ATOM 366 CB ILE A 29 5.228 -2.233 0.274 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.478 -2.912 1.423 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.560 -1.681 0.758 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.060 -4.251 1.816 1.00 0.00 C ATOM 0 H ILE A 29 2.997 -2.628 -0.775 1.00 0.00 H new ATOM 0 HA ILE A 29 4.143 -0.376 0.443 1.00 0.00 H new ATOM 0 HB ILE A 29 5.424 -2.977 -0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.486 -2.253 2.291 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.435 -3.048 1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.155 -2.489 1.184 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.097 -1.238 -0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.384 -0.920 1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.479 -4.674 2.635 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.028 -4.927 0.961 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.094 -4.119 2.135 1.00 0.00 H new ATOM 381 N ILE A 30 5.256 -1.106 -2.590 1.00 0.00 N ATOM 382 CA ILE A 30 5.979 -0.569 -3.736 1.00 0.00 C ATOM 383 C ILE A 30 5.418 0.787 -4.153 1.00 0.00 C ATOM 384 O ILE A 30 6.160 1.673 -4.579 1.00 0.00 O ATOM 385 CB ILE A 30 5.921 -1.528 -4.939 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.421 -2.917 -4.536 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.743 -0.978 -6.096 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.936 -4.022 -5.449 1.00 0.00 C ATOM 0 H ILE A 30 4.845 -2.027 -2.744 1.00 0.00 H new ATOM 0 HA ILE A 30 7.018 -0.451 -3.427 1.00 0.00 H new ATOM 0 HB ILE A 30 4.885 -1.616 -5.265 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.511 -2.914 -4.529 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.097 -3.130 -3.517 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.692 -1.667 -6.939 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.346 -0.008 -6.396 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.781 -0.864 -5.783 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.329 -4.978 -5.103 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.846 -4.052 -5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.283 -3.833 -6.465 1.00 0.00 H new ATOM 400 N HIS A 31 4.104 0.942 -4.026 1.00 0.00 N ATOM 401 CA HIS A 31 3.443 2.191 -4.388 1.00 0.00 C ATOM 402 C HIS A 31 3.817 3.305 -3.415 1.00 0.00 C ATOM 403 O HIS A 31 4.074 4.437 -3.823 1.00 0.00 O ATOM 404 CB HIS A 31 1.926 2.002 -4.407 1.00 0.00 C ATOM 405 CG HIS A 31 1.165 3.284 -4.551 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.874 3.854 -5.772 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.634 4.108 -3.617 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.197 4.973 -5.583 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.038 5.149 -4.284 1.00 0.00 N ATOM 0 H HIS A 31 3.476 0.219 -3.675 1.00 0.00 H new ATOM 0 HA HIS A 31 3.779 2.476 -5.385 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.661 1.337 -5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.618 1.508 -3.486 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.140 3.472 -6.680 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.672 3.972 -2.546 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.165 5.631 -6.359 1.00 0.00 H new ATOM 417 N MET A 32 3.846 2.975 -2.128 1.00 0.00 N ATOM 418 CA MET A 32 4.189 3.948 -1.098 1.00 0.00 C ATOM 419 C MET A 32 5.521 4.623 -1.409 1.00 0.00 C ATOM 420 O MET A 32 5.773 5.748 -0.978 1.00 0.00 O ATOM 421 CB MET A 32 4.255 3.271 0.272 1.00 0.00 C ATOM 422 CG MET A 32 2.912 3.197 0.980 1.00 0.00 C ATOM 423 SD MET A 32 2.594 4.638 2.017 1.00 0.00 S ATOM 424 CE MET A 32 1.386 5.510 1.023 1.00 0.00 C ATOM 0 H MET A 32 3.636 2.042 -1.774 1.00 0.00 H new ATOM 0 HA MET A 32 3.411 4.711 -1.081 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.648 2.262 0.151 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.959 3.814 0.903 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.119 3.106 0.238 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.878 2.297 1.594 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.792 6.476 0.722 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.152 4.922 0.136 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.478 5.664 1.606 1.00 0.00 H new ATOM 434 N ARG A 33 6.370 3.929 -2.160 1.00 0.00 N ATOM 435 CA ARG A 33 7.676 4.461 -2.528 1.00 0.00 C ATOM 436 C ARG A 33 7.551 5.881 -3.073 1.00 0.00 C ATOM 437 O ARG A 33 8.375 6.747 -2.776 1.00 0.00 O ATOM 438 CB ARG A 33 8.343 3.560 -3.569 1.00 0.00 C ATOM 439 CG ARG A 33 8.843 2.241 -3.003 1.00 0.00 C ATOM 440 CD ARG A 33 9.807 1.555 -3.959 1.00 0.00 C ATOM 441 NE ARG A 33 10.993 2.367 -4.217 1.00 0.00 N ATOM 442 CZ ARG A 33 12.051 1.929 -4.891 1.00 0.00 C ATOM 443 NH1 ARG A 33 12.070 0.694 -5.372 1.00 0.00 N ATOM 444 NH2 ARG A 33 13.093 2.727 -5.084 1.00 0.00 N ATOM 0 H ARG A 33 6.176 2.997 -2.525 1.00 0.00 H new ATOM 0 HA ARG A 33 8.295 4.488 -1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.632 3.356 -4.369 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.181 4.095 -4.016 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.339 2.418 -2.049 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.996 1.584 -2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.109 0.594 -3.542 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.298 1.348 -4.900 1.00 0.00 H new ATOM 0 HE ARG A 33 11.010 3.322 -3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.271 0.077 -5.225 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.884 0.361 -5.889 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.083 3.678 -4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.905 2.390 -5.602 1.00 0.00 H new ATOM 458 N THR A 34 6.515 6.113 -3.873 1.00 0.00 N ATOM 459 CA THR A 34 6.283 7.426 -4.461 1.00 0.00 C ATOM 460 C THR A 34 5.920 8.451 -3.392 1.00 0.00 C ATOM 461 O THR A 34 6.502 9.534 -3.332 1.00 0.00 O ATOM 462 CB THR A 34 5.161 7.380 -5.514 1.00 0.00 C ATOM 463 OG1 THR A 34 3.975 6.816 -4.942 1.00 0.00 O ATOM 464 CG2 THR A 34 5.586 6.560 -6.723 1.00 0.00 C ATOM 0 H THR A 34 5.823 5.408 -4.128 1.00 0.00 H new ATOM 0 HA THR A 34 7.213 7.724 -4.945 1.00 0.00 H new ATOM 0 HB THR A 34 4.957 8.400 -5.840 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.067 5.842 -4.892 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.777 6.542 -7.453 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.471 7.008 -7.174 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.815 5.541 -6.410 1.00 0.00 H new ATOM 472 N HIS A 35 4.953 8.102 -2.549 1.00 0.00 N ATOM 473 CA HIS A 35 4.513 8.991 -1.480 1.00 0.00 C ATOM 474 C HIS A 35 5.613 9.177 -0.439 1.00 0.00 C ATOM 475 O HIS A 35 5.672 8.449 0.552 1.00 0.00 O ATOM 476 CB HIS A 35 3.252 8.438 -0.815 1.00 0.00 C ATOM 477 CG HIS A 35 2.034 8.512 -1.683 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.627 9.670 -2.311 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.134 7.562 -2.028 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.528 9.430 -3.003 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.208 8.158 -2.849 1.00 0.00 N ATOM 0 H HIS A 35 4.459 7.210 -2.586 1.00 0.00 H new ATOM 0 HA HIS A 35 4.287 9.963 -1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.425 7.399 -0.534 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.065 8.990 0.106 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.142 6.528 -1.716 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.016 10.151 -3.594 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.596 7.694 -3.271 1.00 0.00 H new