USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot -127:sc= 1.63 USER MOD Set 1.2: A 19 CYS SG : rot -120:sc= 0.819 USER MOD Set 1.3: A 23 TYR OH : rot 5:sc= -1.8! USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.75 K(o=-8.3,f=-9.1) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -6.24! C(o=-8.3!,f=-9.6!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 156:sc= -0.197 (180deg=-0.916) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 10:sc= 0.0409 USER MOD Single : A 35 SER OG : rot 26:sc= 0.0193 USER MOD Single : A 36 LYS NZ :NH3+ -109:sc= -1.5! (180deg=-3.63!) USER MOD Single : A 37 GLN : amide:sc= -0.426 X(o=-0.43,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.363 13.375 0.803 1.00 0.00 N ATOM 143 CA PRO A 14 0.891 12.017 0.635 1.00 0.00 C ATOM 144 C PRO A 14 0.774 11.188 1.910 1.00 0.00 C ATOM 145 O PRO A 14 1.661 11.216 2.762 1.00 0.00 O ATOM 146 CB PRO A 14 2.362 12.250 0.282 1.00 0.00 C ATOM 147 CG PRO A 14 2.689 13.577 0.876 1.00 0.00 C ATOM 148 CD PRO A 14 1.428 14.392 0.788 1.00 0.00 C ATOM 0 HA PRO A 14 0.341 11.456 -0.120 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.997 11.465 0.693 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.515 12.251 -0.797 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.014 13.472 1.911 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.503 14.058 0.333 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.336 15.082 1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.399 14.991 -0.122 1.00 0.00 H new ATOM 156 N GLU A 15 -0.326 10.451 2.031 1.00 0.00 N ATOM 157 CA GLU A 15 -0.557 9.614 3.203 1.00 0.00 C ATOM 158 C GLU A 15 -1.278 8.326 2.817 1.00 0.00 C ATOM 159 O GLU A 15 -1.763 8.184 1.694 1.00 0.00 O ATOM 160 CB GLU A 15 -1.375 10.376 4.248 1.00 0.00 C ATOM 161 CG GLU A 15 -2.849 10.495 3.898 1.00 0.00 C ATOM 162 CD GLU A 15 -3.482 11.753 4.461 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.294 12.832 3.861 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.166 11.658 5.502 1.00 0.00 O ATOM 0 H GLU A 15 -1.070 10.416 1.334 1.00 0.00 H new ATOM 0 HA GLU A 15 0.412 9.354 3.630 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.278 9.873 5.210 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.956 11.375 4.367 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.963 10.489 2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.381 9.623 4.279 1.00 0.00 H new ATOM 171 N CYS A 16 -1.345 7.388 3.756 1.00 0.00 N ATOM 172 CA CYS A 16 -2.005 6.110 3.516 1.00 0.00 C ATOM 173 C CYS A 16 -3.126 5.880 4.525 1.00 0.00 C ATOM 174 O CYS A 16 -3.001 5.058 5.434 1.00 0.00 O ATOM 175 CB CYS A 16 -0.992 4.967 3.593 1.00 0.00 C ATOM 176 SG CYS A 16 -1.402 3.538 2.540 1.00 0.00 S ATOM 0 H CYS A 16 -0.950 7.489 4.691 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.439 6.135 2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.011 5.346 3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.916 4.632 4.628 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.388 2.453 3.256 1.00 0.00 H new ATOM 181 N THR A 17 -4.224 6.611 4.359 1.00 0.00 N ATOM 182 CA THR A 17 -5.368 6.487 5.254 1.00 0.00 C ATOM 183 C THR A 17 -5.637 5.028 5.605 1.00 0.00 C ATOM 184 O THR A 17 -6.178 4.724 6.668 1.00 0.00 O ATOM 185 CB THR A 17 -6.638 7.097 4.631 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.750 6.921 5.515 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.944 6.452 3.288 1.00 0.00 C ATOM 0 H THR A 17 -4.345 7.295 3.613 1.00 0.00 H new ATOM 0 HA THR A 17 -5.119 7.036 6.162 1.00 0.00 H new ATOM 0 HB THR A 17 -6.465 8.162 4.474 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.553 7.313 5.112 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.845 6.898 2.867 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.107 6.613 2.608 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.099 5.382 3.425 1.00 0.00 H new ATOM 195 N LEU A 18 -5.256 4.129 4.705 1.00 0.00 N ATOM 196 CA LEU A 18 -5.455 2.700 4.919 1.00 0.00 C ATOM 197 C LEU A 18 -4.534 2.180 6.018 1.00 0.00 C ATOM 198 O LEU A 18 -4.972 1.478 6.930 1.00 0.00 O ATOM 199 CB LEU A 18 -5.205 1.929 3.622 1.00 0.00 C ATOM 200 CG LEU A 18 -4.958 0.428 3.769 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.275 -0.318 3.921 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.176 -0.104 2.577 1.00 0.00 C ATOM 0 H LEU A 18 -4.807 4.364 3.820 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.488 2.546 5.232 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.064 2.073 2.966 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.344 2.371 3.121 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.365 0.264 4.669 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.079 -1.385 4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.797 0.042 4.807 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.894 -0.147 3.040 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.010 -1.174 2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.742 0.073 1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.216 0.408 2.514 1.00 0.00 H new ATOM 214 N CYS A 19 -3.256 2.531 5.927 1.00 0.00 N ATOM 215 CA CYS A 19 -2.272 2.103 6.913 1.00 0.00 C ATOM 216 C CYS A 19 -1.925 3.243 7.867 1.00 0.00 C ATOM 217 O CYS A 19 -1.013 3.127 8.684 1.00 0.00 O ATOM 218 CB CYS A 19 -1.005 1.602 6.217 1.00 0.00 C ATOM 219 SG CYS A 19 -1.317 0.686 4.674 1.00 0.00 S ATOM 0 H CYS A 19 -2.877 3.112 5.179 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.707 1.288 7.492 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.363 2.455 5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.456 0.958 6.904 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.843 -0.520 4.782 1.00 0.00 H new ATOM 224 N GLY A 20 -2.661 4.345 7.755 1.00 0.00 N ATOM 225 CA GLY A 20 -2.417 5.490 8.613 1.00 0.00 C ATOM 226 C GLY A 20 -0.952 5.878 8.658 1.00 0.00 C ATOM 227 O GLY A 20 -0.476 6.416 9.658 1.00 0.00 O ATOM 0 H GLY A 20 -3.421 4.465 7.086 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.004 6.338 8.258 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.761 5.264 9.622 1.00 0.00 H new ATOM 231 N VAL A 21 -0.235 5.605 7.573 1.00 0.00 N ATOM 232 CA VAL A 21 1.184 5.929 7.492 1.00 0.00 C ATOM 233 C VAL A 21 1.423 7.133 6.588 1.00 0.00 C ATOM 234 O VAL A 21 1.712 6.984 5.401 1.00 0.00 O ATOM 235 CB VAL A 21 2.003 4.735 6.966 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.476 5.101 6.867 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.806 3.519 7.858 1.00 0.00 C ATOM 0 H VAL A 21 -0.614 5.160 6.737 1.00 0.00 H new ATOM 0 HA VAL A 21 1.512 6.168 8.504 1.00 0.00 H new ATOM 0 HB VAL A 21 1.647 4.485 5.967 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.039 4.246 6.494 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.597 5.941 6.183 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.849 5.379 7.853 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.392 2.685 7.471 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.134 3.754 8.871 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.751 3.245 7.872 1.00 0.00 H new ATOM 247 N LYS A 22 1.299 8.327 7.158 1.00 0.00 N ATOM 248 CA LYS A 22 1.503 9.559 6.406 1.00 0.00 C ATOM 249 C LYS A 22 2.928 9.639 5.868 1.00 0.00 C ATOM 250 O LYS A 22 3.879 9.830 6.627 1.00 0.00 O ATOM 251 CB LYS A 22 1.211 10.774 7.288 1.00 0.00 C ATOM 252 CG LYS A 22 1.029 12.064 6.507 1.00 0.00 C ATOM 253 CD LYS A 22 2.348 12.796 6.323 1.00 0.00 C ATOM 254 CE LYS A 22 2.618 13.756 7.471 1.00 0.00 C ATOM 255 NZ LYS A 22 3.266 13.073 8.625 1.00 0.00 N ATOM 0 H LYS A 22 1.058 8.467 8.139 1.00 0.00 H new ATOM 0 HA LYS A 22 0.814 9.557 5.561 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.310 10.581 7.870 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.028 10.901 7.998 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.596 11.842 5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.323 12.710 7.029 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.160 12.072 6.254 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.331 13.347 5.383 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.258 14.567 7.123 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.680 14.207 7.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.791 13.770 9.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.538 12.625 9.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.923 12.347 8.274 1.00 0.00 H new ATOM 269 N TYR A 23 3.070 9.492 4.555 1.00 0.00 N ATOM 270 CA TYR A 23 4.379 9.547 3.916 1.00 0.00 C ATOM 271 C TYR A 23 5.052 10.893 4.167 1.00 0.00 C ATOM 272 O TYR A 23 4.388 11.927 4.247 1.00 0.00 O ATOM 273 CB TYR A 23 4.247 9.303 2.412 1.00 0.00 C ATOM 274 CG TYR A 23 3.154 8.322 2.052 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.080 7.078 2.665 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.196 8.639 1.097 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.084 6.178 2.339 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.195 7.747 0.766 1.00 0.00 C ATOM 279 CZ TYR A 23 1.143 6.517 1.389 1.00 0.00 C ATOM 280 OH TYR A 23 0.149 5.625 1.060 1.00 0.00 O ATOM 0 H TYR A 23 2.294 9.334 3.912 1.00 0.00 H new ATOM 0 HA TYR A 23 5.000 8.764 4.351 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.050 10.252 1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.197 8.933 2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.814 6.809 3.410 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.235 9.600 0.605 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.042 5.214 2.825 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.457 8.011 0.023 1.00 0.00 H new ATOM 0 HH TYR A 23 0.208 4.840 1.643 1.00 0.00 H new ATOM 290 N SER A 24 6.375 10.872 4.291 1.00 0.00 N ATOM 291 CA SER A 24 7.139 12.090 4.535 1.00 0.00 C ATOM 292 C SER A 24 7.381 12.850 3.235 1.00 0.00 C ATOM 293 O SER A 24 7.486 12.253 2.164 1.00 0.00 O ATOM 294 CB SER A 24 8.476 11.753 5.199 1.00 0.00 C ATOM 295 OG SER A 24 8.286 11.287 6.523 1.00 0.00 O ATOM 0 H SER A 24 6.940 10.025 4.227 1.00 0.00 H new ATOM 0 HA SER A 24 6.559 12.726 5.204 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.995 10.993 4.614 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.113 12.637 5.210 1.00 0.00 H new ATOM 0 HG SER A 24 9.155 11.077 6.924 1.00 0.00 H new ATOM 301 N ALA A 25 7.469 14.172 3.338 1.00 0.00 N ATOM 302 CA ALA A 25 7.700 15.016 2.172 1.00 0.00 C ATOM 303 C ALA A 25 8.615 14.324 1.167 1.00 0.00 C ATOM 304 O ALA A 25 8.490 14.525 -0.041 1.00 0.00 O ATOM 305 CB ALA A 25 8.292 16.351 2.595 1.00 0.00 C ATOM 0 H ALA A 25 7.384 14.682 4.217 1.00 0.00 H new ATOM 0 HA ALA A 25 6.740 15.195 1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.459 16.970 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.602 16.858 3.269 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.240 16.183 3.106 1.00 0.00 H new ATOM 311 N ARG A 26 9.534 13.509 1.674 1.00 0.00 N ATOM 312 CA ARG A 26 10.471 12.789 0.820 1.00 0.00 C ATOM 313 C ARG A 26 9.848 11.499 0.295 1.00 0.00 C ATOM 314 O ARG A 26 9.720 11.305 -0.914 1.00 0.00 O ATOM 315 CB ARG A 26 11.755 12.472 1.589 1.00 0.00 C ATOM 316 CG ARG A 26 12.769 11.679 0.781 1.00 0.00 C ATOM 317 CD ARG A 26 13.458 12.550 -0.258 1.00 0.00 C ATOM 318 NE ARG A 26 12.543 12.964 -1.318 1.00 0.00 N ATOM 319 CZ ARG A 26 12.049 12.132 -2.229 1.00 0.00 C ATOM 320 NH1 ARG A 26 12.379 10.848 -2.208 1.00 0.00 N ATOM 321 NH2 ARG A 26 11.222 12.584 -3.163 1.00 0.00 N ATOM 0 H ARG A 26 9.650 13.331 2.672 1.00 0.00 H new ATOM 0 HA ARG A 26 10.713 13.427 -0.030 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.213 13.406 1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.501 11.911 2.488 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.515 11.251 1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.270 10.846 0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.874 13.433 0.227 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.294 12.002 -0.694 1.00 0.00 H new ATOM 0 HE ARG A 26 12.268 13.945 -1.362 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.014 10.496 -1.491 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.998 10.212 -2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.965 13.571 -3.182 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.843 11.945 -3.862 1.00 0.00 H new ATOM 335 N LEU A 27 9.462 10.619 1.213 1.00 0.00 N ATOM 336 CA LEU A 27 8.853 9.346 0.843 1.00 0.00 C ATOM 337 C LEU A 27 7.803 9.541 -0.246 1.00 0.00 C ATOM 338 O LEU A 27 7.396 10.666 -0.536 1.00 0.00 O ATOM 339 CB LEU A 27 8.216 8.688 2.069 1.00 0.00 C ATOM 340 CG LEU A 27 7.625 7.295 1.852 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.690 6.337 1.341 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.008 6.771 3.140 1.00 0.00 C ATOM 0 H LEU A 27 9.560 10.764 2.218 1.00 0.00 H new ATOM 0 HA LEU A 27 9.637 8.696 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.969 8.623 2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.426 9.342 2.438 1.00 0.00 H new ATOM 0 HG LEU A 27 6.840 7.368 1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.251 5.350 1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.086 6.704 0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.498 6.269 2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.592 5.778 2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.774 6.714 3.913 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.215 7.445 3.464 1.00 0.00 H new ATOM 354 N SER A 28 7.366 8.437 -0.844 1.00 0.00 N ATOM 355 CA SER A 28 6.365 8.486 -1.903 1.00 0.00 C ATOM 356 C SER A 28 5.401 7.308 -1.794 1.00 0.00 C ATOM 357 O SER A 28 5.724 6.282 -1.194 1.00 0.00 O ATOM 358 CB SER A 28 7.041 8.482 -3.275 1.00 0.00 C ATOM 359 OG SER A 28 7.581 9.756 -3.581 1.00 0.00 O ATOM 0 H SER A 28 7.690 7.498 -0.613 1.00 0.00 H new ATOM 0 HA SER A 28 5.797 9.410 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.834 7.734 -3.291 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.318 8.197 -4.039 1.00 0.00 H new ATOM 0 HG SER A 28 7.552 10.324 -2.783 1.00 0.00 H new ATOM 365 N ILE A 29 4.219 7.463 -2.379 1.00 0.00 N ATOM 366 CA ILE A 29 3.209 6.413 -2.350 1.00 0.00 C ATOM 367 C ILE A 29 3.795 5.074 -2.787 1.00 0.00 C ATOM 368 O ILE A 29 3.487 4.032 -2.209 1.00 0.00 O ATOM 369 CB ILE A 29 2.012 6.757 -3.256 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.996 5.613 -3.253 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.486 7.047 -4.672 1.00 0.00 C ATOM 372 CD1 ILE A 29 0.108 5.597 -2.028 1.00 0.00 C ATOM 0 H ILE A 29 3.937 8.306 -2.879 1.00 0.00 H new ATOM 0 HA ILE A 29 2.863 6.337 -1.319 1.00 0.00 H new ATOM 0 HB ILE A 29 1.525 7.651 -2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.372 5.690 -4.143 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.529 4.664 -3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.629 7.288 -5.300 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.176 7.891 -4.659 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.994 6.170 -5.073 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.587 4.760 -2.093 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.723 5.489 -1.134 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.452 6.530 -1.972 1.00 0.00 H new ATOM 384 N ARG A 30 4.641 5.112 -3.811 1.00 0.00 N ATOM 385 CA ARG A 30 5.271 3.902 -4.326 1.00 0.00 C ATOM 386 C ARG A 30 6.161 3.259 -3.266 1.00 0.00 C ATOM 387 O ARG A 30 5.946 2.113 -2.873 1.00 0.00 O ATOM 388 CB ARG A 30 6.096 4.222 -5.574 1.00 0.00 C ATOM 389 CG ARG A 30 5.281 4.230 -6.857 1.00 0.00 C ATOM 390 CD ARG A 30 4.953 2.819 -7.317 1.00 0.00 C ATOM 391 NE ARG A 30 4.461 2.792 -8.692 1.00 0.00 N ATOM 392 CZ ARG A 30 5.256 2.786 -9.756 1.00 0.00 C ATOM 393 NH1 ARG A 30 6.573 2.805 -9.605 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.734 2.761 -10.976 1.00 0.00 N ATOM 0 H ARG A 30 4.906 5.967 -4.300 1.00 0.00 H new ATOM 0 HA ARG A 30 4.483 3.197 -4.591 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.568 5.196 -5.447 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.898 3.489 -5.667 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.357 4.786 -6.699 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.836 4.749 -7.639 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.844 2.196 -7.238 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.203 2.387 -6.655 1.00 0.00 H new ATOM 0 HE ARG A 30 3.452 2.777 -8.843 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.979 2.824 -8.669 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.180 2.800 -10.424 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.721 2.746 -11.097 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.346 2.756 -11.792 1.00 0.00 H new ATOM 408 N ASP A 31 7.161 4.005 -2.809 1.00 0.00 N ATOM 409 CA ASP A 31 8.083 3.509 -1.794 1.00 0.00 C ATOM 410 C ASP A 31 7.326 2.830 -0.657 1.00 0.00 C ATOM 411 O ASP A 31 7.797 1.848 -0.083 1.00 0.00 O ATOM 412 CB ASP A 31 8.935 4.655 -1.244 1.00 0.00 C ATOM 413 CG ASP A 31 9.937 5.169 -2.258 1.00 0.00 C ATOM 414 OD1 ASP A 31 9.669 5.047 -3.472 1.00 0.00 O ATOM 415 OD2 ASP A 31 10.991 5.693 -1.839 1.00 0.00 O ATOM 0 H ASP A 31 7.354 4.955 -3.125 1.00 0.00 H new ATOM 0 HA ASP A 31 8.737 2.773 -2.261 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.283 5.472 -0.935 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.465 4.315 -0.354 1.00 0.00 H new ATOM 420 N HIS A 32 6.151 3.361 -0.335 1.00 0.00 N ATOM 421 CA HIS A 32 5.329 2.807 0.735 1.00 0.00 C ATOM 422 C HIS A 32 4.716 1.474 0.314 1.00 0.00 C ATOM 423 O HIS A 32 5.092 0.419 0.825 1.00 0.00 O ATOM 424 CB HIS A 32 4.223 3.791 1.119 1.00 0.00 C ATOM 425 CG HIS A 32 3.313 3.279 2.193 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.733 3.042 3.485 1.00 0.00 N ATOM 427 CD2 HIS A 32 1.998 2.961 2.162 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.716 2.599 4.202 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.651 2.541 3.423 1.00 0.00 N ATOM 0 H HIS A 32 5.747 4.174 -0.800 1.00 0.00 H new ATOM 0 HA HIS A 32 5.969 2.636 1.600 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.678 4.724 1.453 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.632 4.024 0.234 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.343 3.025 1.305 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.750 2.330 5.247 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.722 2.234 3.711 1.00 0.00 H new ATOM 437 N ILE A 33 3.772 1.531 -0.619 1.00 0.00 N ATOM 438 CA ILE A 33 3.109 0.329 -1.108 1.00 0.00 C ATOM 439 C ILE A 33 4.122 -0.758 -1.451 1.00 0.00 C ATOM 440 O ILE A 33 3.792 -1.944 -1.478 1.00 0.00 O ATOM 441 CB ILE A 33 2.251 0.625 -2.352 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.131 1.130 -3.497 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.170 1.643 -2.019 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.381 1.322 -4.797 1.00 0.00 C ATOM 0 H ILE A 33 3.449 2.397 -1.051 1.00 0.00 H new ATOM 0 HA ILE A 33 2.461 -0.022 -0.305 1.00 0.00 H new ATOM 0 HB ILE A 33 1.768 -0.299 -2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.584 2.077 -3.205 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.945 0.423 -3.658 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.572 1.842 -2.908 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.529 1.248 -1.231 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.634 2.569 -1.679 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.068 1.681 -5.564 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.950 0.372 -5.112 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.584 2.052 -4.653 1.00 0.00 H new ATOM 456 N PHE A 34 5.359 -0.345 -1.711 1.00 0.00 N ATOM 457 CA PHE A 34 6.422 -1.283 -2.051 1.00 0.00 C ATOM 458 C PHE A 34 7.202 -1.696 -0.806 1.00 0.00 C ATOM 459 O PHE A 34 8.409 -1.931 -0.867 1.00 0.00 O ATOM 460 CB PHE A 34 7.370 -0.661 -3.078 1.00 0.00 C ATOM 461 CG PHE A 34 6.968 -0.922 -4.501 1.00 0.00 C ATOM 462 CD1 PHE A 34 6.110 -0.059 -5.162 1.00 0.00 C ATOM 463 CD2 PHE A 34 7.447 -2.032 -5.178 1.00 0.00 C ATOM 464 CE1 PHE A 34 5.737 -0.296 -6.472 1.00 0.00 C ATOM 465 CE2 PHE A 34 7.079 -2.275 -6.488 1.00 0.00 C ATOM 466 CZ PHE A 34 6.222 -1.406 -7.135 1.00 0.00 C ATOM 0 H PHE A 34 5.649 0.633 -1.693 1.00 0.00 H new ATOM 0 HA PHE A 34 5.963 -2.173 -2.482 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.415 0.416 -2.913 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.375 -1.051 -2.916 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.727 0.810 -4.648 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.116 -2.715 -4.676 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.068 0.386 -6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.461 -3.143 -7.005 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.932 -1.594 -8.158 1.00 0.00 H new ATOM 476 N SER A 35 6.503 -1.782 0.321 1.00 0.00 N ATOM 477 CA SER A 35 7.130 -2.162 1.582 1.00 0.00 C ATOM 478 C SER A 35 6.180 -3.003 2.429 1.00 0.00 C ATOM 479 O SER A 35 5.019 -2.642 2.625 1.00 0.00 O ATOM 480 CB SER A 35 7.558 -0.915 2.359 1.00 0.00 C ATOM 481 OG SER A 35 8.856 -0.496 1.976 1.00 0.00 O ATOM 0 H SER A 35 5.503 -1.594 0.387 1.00 0.00 H new ATOM 0 HA SER A 35 8.012 -2.760 1.355 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.845 -0.110 2.181 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.541 -1.125 3.428 1.00 0.00 H new ATOM 0 HG SER A 35 9.039 -0.794 1.060 1.00 0.00 H new ATOM 487 N LYS A 36 6.682 -4.126 2.930 1.00 0.00 N ATOM 488 CA LYS A 36 5.880 -5.020 3.758 1.00 0.00 C ATOM 489 C LYS A 36 4.896 -4.231 4.615 1.00 0.00 C ATOM 490 O LYS A 36 3.725 -4.594 4.725 1.00 0.00 O ATOM 491 CB LYS A 36 6.786 -5.869 4.653 1.00 0.00 C ATOM 492 CG LYS A 36 6.167 -7.194 5.062 1.00 0.00 C ATOM 493 CD LYS A 36 5.329 -7.052 6.322 1.00 0.00 C ATOM 494 CE LYS A 36 6.198 -6.801 7.545 1.00 0.00 C ATOM 495 NZ LYS A 36 6.425 -5.348 7.776 1.00 0.00 N ATOM 0 H LYS A 36 7.641 -4.439 2.777 1.00 0.00 H new ATOM 0 HA LYS A 36 5.314 -5.677 3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.723 -6.061 4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.033 -5.301 5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.545 -7.572 4.251 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.955 -7.929 5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.624 -6.230 6.200 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.740 -7.957 6.472 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.724 -7.238 8.423 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.157 -7.303 7.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.413 -5.112 7.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.791 -4.796 7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.229 -5.120 8.772 1.00 0.00 H new ATOM 509 N GLN A 37 5.379 -3.150 5.219 1.00 0.00 N ATOM 510 CA GLN A 37 4.540 -2.310 6.066 1.00 0.00 C ATOM 511 C GLN A 37 3.152 -2.140 5.459 1.00 0.00 C ATOM 512 O GLN A 37 2.140 -2.346 6.130 1.00 0.00 O ATOM 513 CB GLN A 37 5.193 -0.941 6.269 1.00 0.00 C ATOM 514 CG GLN A 37 4.752 -0.240 7.544 1.00 0.00 C ATOM 515 CD GLN A 37 5.503 -0.728 8.767 1.00 0.00 C ATOM 516 OE1 GLN A 37 6.476 -0.110 9.201 1.00 0.00 O ATOM 517 NE2 GLN A 37 5.055 -1.843 9.332 1.00 0.00 N ATOM 0 H GLN A 37 6.346 -2.835 5.138 1.00 0.00 H new ATOM 0 HA GLN A 37 4.435 -2.802 7.033 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.276 -1.063 6.287 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.958 -0.306 5.415 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.902 0.834 7.434 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.684 -0.399 7.691 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.245 -2.324 8.940 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.521 -2.219 10.158 1.00 0.00 H new ATOM 526 N HIS A 38 3.110 -1.761 4.185 1.00 0.00 N ATOM 527 CA HIS A 38 1.845 -1.563 3.487 1.00 0.00 C ATOM 528 C HIS A 38 1.204 -2.902 3.134 1.00 0.00 C ATOM 529 O HIS A 38 0.086 -3.196 3.558 1.00 0.00 O ATOM 530 CB HIS A 38 2.062 -0.738 2.219 1.00 0.00 C ATOM 531 CG HIS A 38 0.847 -0.650 1.347 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.040 0.467 1.291 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.305 -1.547 0.490 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.947 0.252 0.440 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.809 -0.963 -0.060 1.00 0.00 N ATOM 0 H HIS A 38 3.938 -1.585 3.616 1.00 0.00 H new ATOM 0 HA HIS A 38 1.172 -1.022 4.152 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.372 0.269 2.499 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.880 -1.176 1.646 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.679 -2.538 0.278 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.733 0.951 0.195 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.429 -1.397 -0.744 1.00 0.00 H new ATOM 543 N ILE A 39 1.919 -3.708 2.356 1.00 0.00 N ATOM 544 CA ILE A 39 1.419 -5.014 1.947 1.00 0.00 C ATOM 545 C ILE A 39 0.666 -5.696 3.084 1.00 0.00 C ATOM 546 O ILE A 39 -0.502 -6.057 2.941 1.00 0.00 O ATOM 547 CB ILE A 39 2.563 -5.933 1.480 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.211 -5.374 0.212 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.045 -7.344 1.240 1.00 0.00 C ATOM 550 CD1 ILE A 39 4.361 -4.431 0.485 1.00 0.00 C ATOM 0 H ILE A 39 2.846 -3.479 1.997 1.00 0.00 H new ATOM 0 HA ILE A 39 0.737 -4.844 1.114 1.00 0.00 H new ATOM 0 HB ILE A 39 3.320 -5.973 2.264 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.569 -6.203 -0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.454 -4.851 -0.373 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.865 -7.982 0.910 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.627 -7.740 2.165 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.272 -7.322 0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.771 -4.074 -0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.005 -3.583 1.069 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.137 -4.955 1.043 1.00 0.00 H new ATOM 562 N SER A 40 1.343 -5.868 4.216 1.00 0.00 N ATOM 563 CA SER A 40 0.739 -6.508 5.378 1.00 0.00 C ATOM 564 C SER A 40 -0.703 -6.046 5.564 1.00 0.00 C ATOM 565 O SER A 40 -1.627 -6.859 5.613 1.00 0.00 O ATOM 566 CB SER A 40 1.552 -6.199 6.637 1.00 0.00 C ATOM 567 OG SER A 40 0.915 -6.711 7.794 1.00 0.00 O ATOM 0 H SER A 40 2.310 -5.573 4.352 1.00 0.00 H new ATOM 0 HA SER A 40 0.738 -7.585 5.210 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.548 -6.631 6.545 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.680 -5.121 6.736 1.00 0.00 H new ATOM 0 HG SER A 40 1.455 -6.502 8.584 1.00 0.00 H new ATOM 573 N LYS A 41 -0.889 -4.735 5.668 1.00 0.00 N ATOM 574 CA LYS A 41 -2.218 -4.162 5.848 1.00 0.00 C ATOM 575 C LYS A 41 -3.156 -4.603 4.730 1.00 0.00 C ATOM 576 O LYS A 41 -4.343 -4.838 4.958 1.00 0.00 O ATOM 577 CB LYS A 41 -2.136 -2.634 5.886 1.00 0.00 C ATOM 578 CG LYS A 41 -3.238 -1.986 6.706 1.00 0.00 C ATOM 579 CD LYS A 41 -2.898 -1.974 8.186 1.00 0.00 C ATOM 580 CE LYS A 41 -4.127 -1.696 9.039 1.00 0.00 C ATOM 581 NZ LYS A 41 -3.812 -1.731 10.494 1.00 0.00 N ATOM 0 H LYS A 41 -0.136 -4.048 5.631 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.617 -4.522 6.796 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.169 -2.340 6.296 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.180 -2.251 4.867 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.397 -0.965 6.360 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.173 -2.525 6.551 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.467 -2.934 8.469 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.140 -1.215 8.380 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.536 -0.720 8.779 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.898 -2.434 8.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.675 -1.537 11.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.446 -2.671 10.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.095 -1.010 10.711 1.00 0.00 H new ATOM 595 N VAL A 42 -2.617 -4.716 3.520 1.00 0.00 N ATOM 596 CA VAL A 42 -3.406 -5.132 2.367 1.00 0.00 C ATOM 597 C VAL A 42 -3.751 -6.615 2.443 1.00 0.00 C ATOM 598 O VAL A 42 -4.742 -7.063 1.867 1.00 0.00 O ATOM 599 CB VAL A 42 -2.661 -4.856 1.047 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.526 -5.236 -0.145 1.00 0.00 C ATOM 601 CG2 VAL A 42 -2.241 -3.396 0.968 1.00 0.00 C ATOM 0 H VAL A 42 -1.637 -4.525 3.313 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.325 -4.547 2.385 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.761 -5.471 1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.983 -5.034 -1.068 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.771 -6.297 -0.093 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.445 -4.650 -0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.716 -3.219 0.029 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.125 -2.760 1.015 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.581 -3.162 1.803 1.00 0.00 H new