USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 170 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 14 THR OG1 : rot 34:sc= 0.165 USER MOD Set 1.2: A 21 ASN : amide:sc= 0.137 X(o=0.3,f=0.43) USER MOD Set 2.1: A 15 CYS SG : rot -178:sc= -0.0953 USER MOD Set 2.2: A 18 CYS SG : rot -110:sc= 0.252 USER MOD Set 2.3: A 31 HIS : no HE2:sc= 0.542 K(o=-2.7,f=-6) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -3.4! C(o=-2.7!,f=-5.4!) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00215) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.506 -5.949 0.986 1.00 0.00 N ATOM 150 CA THR A 14 -3.519 -6.184 2.032 1.00 0.00 C ATOM 151 C THR A 14 -2.155 -5.632 1.636 1.00 0.00 C ATOM 152 O THR A 14 -1.667 -5.886 0.534 1.00 0.00 O ATOM 153 CB THR A 14 -3.380 -7.686 2.346 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.620 -8.198 2.847 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.278 -7.926 3.367 1.00 0.00 C ATOM 0 HA THR A 14 -3.873 -5.665 2.922 1.00 0.00 H new ATOM 0 HB THR A 14 -3.118 -8.205 1.424 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.365 -7.735 2.410 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.199 -8.993 3.573 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.330 -7.561 2.972 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.515 -7.395 4.289 1.00 0.00 H new ATOM 163 N CYS A 15 -1.542 -4.875 2.540 1.00 0.00 N ATOM 164 CA CYS A 15 -0.233 -4.286 2.286 1.00 0.00 C ATOM 165 C CYS A 15 0.844 -5.365 2.217 1.00 0.00 C ATOM 166 O CYS A 15 0.971 -6.190 3.122 1.00 0.00 O ATOM 167 CB CYS A 15 0.114 -3.272 3.377 1.00 0.00 C ATOM 168 SG CYS A 15 1.593 -2.271 3.018 1.00 0.00 S ATOM 0 H CYS A 15 -1.932 -4.655 3.456 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.273 -3.774 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.736 -2.606 3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.267 -3.803 4.316 1.00 0.00 H new ATOM 0 HG CYS A 15 1.832 -1.476 4.018 1.00 0.00 H new ATOM 173 N ASP A 16 1.618 -5.351 1.137 1.00 0.00 N ATOM 174 CA ASP A 16 2.686 -6.327 0.950 1.00 0.00 C ATOM 175 C ASP A 16 3.966 -5.872 1.645 1.00 0.00 C ATOM 176 O ASP A 16 4.933 -6.626 1.740 1.00 0.00 O ATOM 177 CB ASP A 16 2.951 -6.546 -0.541 1.00 0.00 C ATOM 178 CG ASP A 16 3.820 -7.760 -0.802 1.00 0.00 C ATOM 179 OD1 ASP A 16 3.523 -8.835 -0.241 1.00 0.00 O ATOM 180 OD2 ASP A 16 4.798 -7.634 -1.569 1.00 0.00 O ATOM 0 H ASP A 16 1.526 -4.675 0.378 1.00 0.00 H new ATOM 0 HA ASP A 16 2.366 -7.269 1.396 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.001 -6.664 -1.062 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.434 -5.661 -0.955 1.00 0.00 H new ATOM 185 N GLU A 17 3.963 -4.632 2.126 1.00 0.00 N ATOM 186 CA GLU A 17 5.125 -4.077 2.810 1.00 0.00 C ATOM 187 C GLU A 17 5.223 -4.609 4.237 1.00 0.00 C ATOM 188 O GLU A 17 6.304 -4.961 4.708 1.00 0.00 O ATOM 189 CB GLU A 17 5.052 -2.549 2.827 1.00 0.00 C ATOM 190 CG GLU A 17 4.797 -1.936 1.460 1.00 0.00 C ATOM 191 CD GLU A 17 6.064 -1.793 0.639 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.835 -0.845 0.900 1.00 0.00 O ATOM 193 OE2 GLU A 17 6.284 -2.626 -0.264 1.00 0.00 O ATOM 0 H GLU A 17 3.170 -3.994 2.055 1.00 0.00 H new ATOM 0 HA GLU A 17 6.017 -4.385 2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.259 -2.239 3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.987 -2.153 3.224 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.084 -2.555 0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.337 -0.956 1.586 1.00 0.00 H new ATOM 200 N CYS A 18 4.084 -4.663 4.920 1.00 0.00 N ATOM 201 CA CYS A 18 4.039 -5.150 6.294 1.00 0.00 C ATOM 202 C CYS A 18 3.031 -6.287 6.435 1.00 0.00 C ATOM 203 O CYS A 18 3.270 -7.257 7.153 1.00 0.00 O ATOM 204 CB CYS A 18 3.676 -4.011 7.249 1.00 0.00 C ATOM 205 SG CYS A 18 2.116 -3.166 6.840 1.00 0.00 S ATOM 0 H CYS A 18 3.180 -4.376 4.545 1.00 0.00 H new ATOM 0 HA CYS A 18 5.028 -5.530 6.551 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.607 -4.408 8.262 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.484 -3.279 7.248 1.00 0.00 H new ATOM 0 HG CYS A 18 2.372 -1.968 6.404 1.00 0.00 H new ATOM 210 N GLY A 19 1.903 -6.160 5.742 1.00 0.00 N ATOM 211 CA GLY A 19 0.876 -7.184 5.803 1.00 0.00 C ATOM 212 C GLY A 19 -0.445 -6.649 6.319 1.00 0.00 C ATOM 213 O GLY A 19 -1.368 -7.415 6.596 1.00 0.00 O ATOM 0 H GLY A 19 1.682 -5.367 5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.730 -7.608 4.809 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.213 -7.995 6.449 1.00 0.00 H new ATOM 217 N LYS A 20 -0.537 -5.330 6.450 1.00 0.00 N ATOM 218 CA LYS A 20 -1.755 -4.692 6.936 1.00 0.00 C ATOM 219 C LYS A 20 -2.932 -4.994 6.014 1.00 0.00 C ATOM 220 O LYS A 20 -2.757 -5.543 4.928 1.00 0.00 O ATOM 221 CB LYS A 20 -1.554 -3.179 7.046 1.00 0.00 C ATOM 222 CG LYS A 20 -0.915 -2.744 8.353 1.00 0.00 C ATOM 223 CD LYS A 20 -1.961 -2.459 9.417 1.00 0.00 C ATOM 224 CE LYS A 20 -1.321 -2.000 10.719 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.654 -3.123 11.435 1.00 0.00 N ATOM 0 H LYS A 20 0.218 -4.682 6.226 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.977 -5.095 7.924 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.931 -2.842 6.217 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.519 -2.684 6.941 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.239 -3.523 8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.313 -1.851 8.185 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.648 -1.692 9.058 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.552 -3.357 9.598 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.591 -1.218 10.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.083 -1.560 11.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.245 -2.773 12.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.352 -3.865 11.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.101 -3.516 10.838 1.00 0.00 H new ATOM 239 N ASN A 21 -4.132 -4.629 6.456 1.00 0.00 N ATOM 240 CA ASN A 21 -5.338 -4.860 5.670 1.00 0.00 C ATOM 241 C ASN A 21 -6.126 -3.566 5.489 1.00 0.00 C ATOM 242 O ASN A 21 -6.169 -2.723 6.385 1.00 0.00 O ATOM 243 CB ASN A 21 -6.218 -5.915 6.344 1.00 0.00 C ATOM 244 CG ASN A 21 -7.262 -6.485 5.403 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.423 -6.077 5.427 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.852 -7.433 4.569 1.00 0.00 N ATOM 0 H ASN A 21 -4.294 -4.172 7.354 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.036 -5.222 4.687 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.590 -6.723 6.717 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.714 -5.472 7.208 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.510 -7.854 3.913 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.879 -7.740 4.584 1.00 0.00 H new ATOM 253 N PHE A 22 -6.748 -3.416 4.324 1.00 0.00 N ATOM 254 CA PHE A 22 -7.534 -2.225 4.025 1.00 0.00 C ATOM 255 C PHE A 22 -8.644 -2.542 3.027 1.00 0.00 C ATOM 256 O PHE A 22 -8.380 -2.831 1.859 1.00 0.00 O ATOM 257 CB PHE A 22 -6.633 -1.120 3.469 1.00 0.00 C ATOM 258 CG PHE A 22 -5.416 -0.860 4.309 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.248 -1.575 4.100 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.439 0.102 5.306 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.126 -1.338 4.873 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.321 0.344 6.082 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.163 -0.376 5.864 1.00 0.00 C ATOM 0 H PHE A 22 -6.723 -4.104 3.572 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.991 -1.880 4.952 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.318 -1.392 2.461 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.210 -0.199 3.385 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.213 -2.326 3.325 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.341 0.670 5.479 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.222 -1.904 4.702 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.353 1.095 6.858 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.287 -0.187 6.467 1.00 0.00 H new ATOM 273 N CYS A 23 -9.886 -2.487 3.496 1.00 0.00 N ATOM 274 CA CYS A 23 -11.037 -2.770 2.646 1.00 0.00 C ATOM 275 C CYS A 23 -11.031 -1.879 1.408 1.00 0.00 C ATOM 276 O CYS A 23 -11.333 -2.331 0.303 1.00 0.00 O ATOM 277 CB CYS A 23 -12.336 -2.569 3.427 1.00 0.00 C ATOM 278 SG CYS A 23 -13.723 -3.557 2.820 1.00 0.00 S ATOM 0 H CYS A 23 -10.121 -2.249 4.460 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.972 -3.809 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.159 -2.815 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.611 -1.515 3.389 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.775 -3.320 3.545 1.00 0.00 H new ATOM 284 N TYR A 24 -10.686 -0.611 1.600 1.00 0.00 N ATOM 285 CA TYR A 24 -10.644 0.346 0.500 1.00 0.00 C ATOM 286 C TYR A 24 -9.205 0.632 0.081 1.00 0.00 C ATOM 287 O TYR A 24 -8.391 1.083 0.887 1.00 0.00 O ATOM 288 CB TYR A 24 -11.339 1.648 0.902 1.00 0.00 C ATOM 289 CG TYR A 24 -11.251 1.949 2.381 1.00 0.00 C ATOM 290 CD1 TYR A 24 -11.988 1.218 3.304 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.430 2.965 2.855 1.00 0.00 C ATOM 292 CE1 TYR A 24 -11.911 1.491 4.656 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.346 3.244 4.205 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.089 2.505 5.102 1.00 0.00 C ATOM 295 OH TYR A 24 -11.009 2.779 6.448 1.00 0.00 O ATOM 0 H TYR A 24 -10.431 -0.221 2.508 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.170 -0.091 -0.349 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.896 2.474 0.345 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.388 1.594 0.612 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.632 0.423 2.959 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.848 3.546 2.156 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.491 0.913 5.360 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.702 4.037 4.557 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.385 3.521 6.594 1.00 0.00 H new ATOM 305 N ILE A 25 -8.901 0.368 -1.185 1.00 0.00 N ATOM 306 CA ILE A 25 -7.562 0.599 -1.712 1.00 0.00 C ATOM 307 C ILE A 25 -7.028 1.960 -1.279 1.00 0.00 C ATOM 308 O ILE A 25 -5.888 2.076 -0.829 1.00 0.00 O ATOM 309 CB ILE A 25 -7.541 0.517 -3.250 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.103 0.386 -3.756 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.211 1.742 -3.855 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.424 -0.895 -3.322 1.00 0.00 C ATOM 0 H ILE A 25 -9.563 -0.006 -1.865 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.923 -0.185 -1.306 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.097 -0.368 -3.559 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.103 0.437 -4.845 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.521 1.235 -3.398 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.188 1.669 -4.942 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.246 1.795 -3.516 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.680 2.640 -3.540 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.408 -0.920 -3.717 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.392 -0.939 -2.233 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.983 -1.750 -3.703 1.00 0.00 H new ATOM 324 N SER A 26 -7.860 2.987 -1.417 1.00 0.00 N ATOM 325 CA SER A 26 -7.471 4.342 -1.042 1.00 0.00 C ATOM 326 C SER A 26 -6.696 4.340 0.273 1.00 0.00 C ATOM 327 O SER A 26 -5.639 4.961 0.384 1.00 0.00 O ATOM 328 CB SER A 26 -8.707 5.234 -0.917 1.00 0.00 C ATOM 329 OG SER A 26 -9.318 5.439 -2.179 1.00 0.00 O ATOM 0 H SER A 26 -8.808 2.907 -1.786 1.00 0.00 H new ATOM 0 HA SER A 26 -6.824 4.738 -1.825 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.422 4.776 -0.233 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.424 6.194 -0.486 1.00 0.00 H new ATOM 0 HG SER A 26 -10.107 6.011 -2.072 1.00 0.00 H new ATOM 335 N ALA A 27 -7.230 3.637 1.266 1.00 0.00 N ATOM 336 CA ALA A 27 -6.589 3.552 2.573 1.00 0.00 C ATOM 337 C ALA A 27 -5.160 3.032 2.450 1.00 0.00 C ATOM 338 O ALA A 27 -4.212 3.686 2.886 1.00 0.00 O ATOM 339 CB ALA A 27 -7.400 2.660 3.501 1.00 0.00 C ATOM 0 H ALA A 27 -8.105 3.118 1.191 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.547 4.555 2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.910 2.605 4.473 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.401 3.075 3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.471 1.660 3.074 1.00 0.00 H new ATOM 345 N LEU A 28 -5.014 1.853 1.856 1.00 0.00 N ATOM 346 CA LEU A 28 -3.700 1.244 1.677 1.00 0.00 C ATOM 347 C LEU A 28 -2.697 2.262 1.144 1.00 0.00 C ATOM 348 O LEU A 28 -1.592 2.395 1.671 1.00 0.00 O ATOM 349 CB LEU A 28 -3.794 0.054 0.722 1.00 0.00 C ATOM 350 CG LEU A 28 -2.475 -0.423 0.112 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.556 -0.973 1.192 1.00 0.00 C ATOM 352 CD2 LEU A 28 -2.731 -1.473 -0.959 1.00 0.00 C ATOM 0 H LEU A 28 -5.789 1.300 1.490 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.353 0.894 2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.247 -0.781 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.472 0.318 -0.090 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.983 0.430 -0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.622 -1.308 0.740 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.346 -0.192 1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.040 -1.814 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.781 -1.801 -1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.245 -2.326 -0.516 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.351 -1.045 -1.747 1.00 0.00 H new ATOM 364 N ARG A 29 -3.090 2.980 0.097 1.00 0.00 N ATOM 365 CA ARG A 29 -2.226 3.986 -0.507 1.00 0.00 C ATOM 366 C ARG A 29 -1.751 4.993 0.537 1.00 0.00 C ATOM 367 O ARG A 29 -0.576 5.359 0.570 1.00 0.00 O ATOM 368 CB ARG A 29 -2.963 4.713 -1.633 1.00 0.00 C ATOM 369 CG ARG A 29 -3.588 3.778 -2.656 1.00 0.00 C ATOM 370 CD ARG A 29 -2.527 3.032 -3.450 1.00 0.00 C ATOM 371 NE ARG A 29 -1.713 3.936 -4.259 1.00 0.00 N ATOM 372 CZ ARG A 29 -2.065 4.356 -5.470 1.00 0.00 C ATOM 373 NH1 ARG A 29 -3.208 3.955 -6.008 1.00 0.00 N ATOM 374 NH2 ARG A 29 -1.271 5.178 -6.145 1.00 0.00 N ATOM 0 H ARG A 29 -4.002 2.883 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.355 3.478 -0.921 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.744 5.338 -1.200 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.266 5.380 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.235 3.062 -2.149 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.218 4.350 -3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.884 2.479 -2.765 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.008 2.299 -4.098 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.827 4.262 -3.874 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.820 3.322 -5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.476 4.279 -6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.390 5.488 -5.734 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.542 5.500 -7.074 1.00 0.00 H new ATOM 388 N ILE A 30 -2.672 5.435 1.386 1.00 0.00 N ATOM 389 CA ILE A 30 -2.347 6.398 2.431 1.00 0.00 C ATOM 390 C ILE A 30 -1.371 5.805 3.441 1.00 0.00 C ATOM 391 O ILE A 30 -0.497 6.500 3.959 1.00 0.00 O ATOM 392 CB ILE A 30 -3.611 6.872 3.172 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.573 7.556 2.199 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.237 7.815 4.306 1.00 0.00 C ATOM 395 CD1 ILE A 30 -6.009 7.566 2.675 1.00 0.00 C ATOM 0 H ILE A 30 -3.649 5.142 1.371 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.882 7.253 1.939 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.112 6.003 3.598 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.245 8.583 2.038 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.522 7.050 1.235 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.141 8.142 4.821 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.586 7.297 5.010 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.716 8.683 3.901 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.634 8.067 1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.355 6.541 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.074 8.097 3.624 1.00 0.00 H new ATOM 407 N HIS A 31 -1.525 4.513 3.717 1.00 0.00 N ATOM 408 CA HIS A 31 -0.656 3.825 4.664 1.00 0.00 C ATOM 409 C HIS A 31 0.720 3.572 4.055 1.00 0.00 C ATOM 410 O HIS A 31 1.737 3.656 4.742 1.00 0.00 O ATOM 411 CB HIS A 31 -1.285 2.500 5.097 1.00 0.00 C ATOM 412 CG HIS A 31 -0.284 1.472 5.523 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.297 1.460 6.774 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.239 0.415 4.857 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.135 0.441 6.858 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.117 -0.209 5.708 1.00 0.00 N ATOM 0 H HIS A 31 -2.243 3.922 3.298 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.535 4.465 5.538 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.974 2.687 5.920 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.875 2.101 4.272 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.109 2.132 7.518 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.008 0.118 3.845 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.733 0.184 7.720 1.00 0.00 H new ATOM 424 N GLN A 32 0.741 3.263 2.762 1.00 0.00 N ATOM 425 CA GLN A 32 1.992 2.998 2.061 1.00 0.00 C ATOM 426 C GLN A 32 2.975 4.149 2.246 1.00 0.00 C ATOM 427 O GLN A 32 4.188 3.966 2.140 1.00 0.00 O ATOM 428 CB GLN A 32 1.729 2.770 0.572 1.00 0.00 C ATOM 429 CG GLN A 32 1.236 1.369 0.248 1.00 0.00 C ATOM 430 CD GLN A 32 1.357 1.034 -1.225 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.612 1.750 -2.059 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 2.113 0.141 -1.610 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.093 3.190 2.179 1.00 0.00 H new ATOM 0 HA GLN A 32 2.433 2.097 2.487 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.991 3.494 0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.647 2.961 0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.806 0.644 0.830 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.194 1.275 0.554 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.668 -0.384 -0.934 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.185 -0.073 -2.605 1.00 0.00 H new ATOM 441 N ARG A 33 2.443 5.336 2.522 1.00 0.00 N ATOM 442 CA ARG A 33 3.274 6.517 2.720 1.00 0.00 C ATOM 443 C ARG A 33 4.267 6.300 3.858 1.00 0.00 C ATOM 444 O ARG A 33 5.351 6.882 3.869 1.00 0.00 O ATOM 445 CB ARG A 33 2.400 7.737 3.018 1.00 0.00 C ATOM 446 CG ARG A 33 1.443 8.090 1.891 1.00 0.00 C ATOM 447 CD ARG A 33 0.723 9.402 2.163 1.00 0.00 C ATOM 448 NE ARG A 33 1.647 10.531 2.223 1.00 0.00 N ATOM 449 CZ ARG A 33 1.256 11.800 2.272 1.00 0.00 C ATOM 450 NH1 ARG A 33 -0.036 12.099 2.269 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.157 12.772 2.325 1.00 0.00 N ATOM 0 H ARG A 33 1.441 5.505 2.613 1.00 0.00 H new ATOM 0 HA ARG A 33 3.834 6.694 1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.826 7.549 3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.043 8.594 3.219 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.994 8.164 0.954 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.712 7.291 1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.015 9.579 1.381 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.179 9.328 3.105 1.00 0.00 H new ATOM 0 HE ARG A 33 2.648 10.335 2.228 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.732 11.354 2.229 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.334 13.074 2.307 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.152 12.546 2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.855 13.746 2.363 1.00 0.00 H new ATOM 465 N VAL A 34 3.889 5.458 4.814 1.00 0.00 N ATOM 466 CA VAL A 34 4.746 5.162 5.956 1.00 0.00 C ATOM 467 C VAL A 34 5.980 4.376 5.528 1.00 0.00 C ATOM 468 O VAL A 34 7.040 4.480 6.145 1.00 0.00 O ATOM 469 CB VAL A 34 3.989 4.363 7.034 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.687 5.059 7.399 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.728 2.942 6.557 1.00 0.00 C ATOM 0 H VAL A 34 2.994 4.968 4.820 1.00 0.00 H new ATOM 0 HA VAL A 34 5.056 6.119 6.375 1.00 0.00 H new ATOM 0 HB VAL A 34 4.610 4.314 7.929 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.166 4.480 8.162 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.903 6.056 7.784 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.057 5.141 6.513 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.193 2.391 7.330 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.127 2.968 5.648 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.677 2.447 6.351 1.00 0.00 H new ATOM 481 N HIS A 35 5.834 3.588 4.467 1.00 0.00 N ATOM 482 CA HIS A 35 6.938 2.784 3.955 1.00 0.00 C ATOM 483 C HIS A 35 7.840 3.614 3.046 1.00 0.00 C ATOM 484 O HIS A 35 8.668 3.073 2.315 1.00 0.00 O ATOM 485 CB HIS A 35 6.403 1.572 3.192 1.00 0.00 C ATOM 486 CG HIS A 35 5.658 0.602 4.056 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.285 -0.283 4.908 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.330 0.381 4.198 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.375 -1.007 5.536 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.181 -0.623 5.123 1.00 0.00 N ATOM 0 H HIS A 35 4.963 3.489 3.946 1.00 0.00 H new ATOM 0 HA HIS A 35 7.527 2.439 4.805 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.744 1.917 2.395 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.237 1.056 2.716 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.294 -0.366 5.034 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.536 0.898 3.680 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.574 -1.781 6.263 1.00 0.00 H new