USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 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 15 CYS SG : rot 140:sc= -0.416 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.148 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.8! K(o=-8.1!,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.73! C(o=-8.1!,f=-7.8!) USER MOD Set 2.1: A 24 GLN : amide:sc=-0.00119 X(o=-0.18,f=-0.59) USER MOD Set 2.2: A 25 ASN : amide:sc= -0.175 K(o=-0.18,f=-4.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0305 X(o=-0.03,f=-0.38) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.36 X(o=-1.4,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.032 -2.979 -1.341 1.00 0.00 N ATOM 160 CA LYS A 14 -1.685 -3.394 -0.967 1.00 0.00 C ATOM 161 C LYS A 14 -0.639 -2.491 -1.612 1.00 0.00 C ATOM 162 O LYS A 14 -0.596 -2.348 -2.834 1.00 0.00 O ATOM 163 CB LYS A 14 -1.444 -4.847 -1.379 1.00 0.00 C ATOM 164 CG LYS A 14 0.025 -5.233 -1.419 1.00 0.00 C ATOM 165 CD LYS A 14 0.211 -6.734 -1.281 1.00 0.00 C ATOM 166 CE LYS A 14 1.556 -7.074 -0.657 1.00 0.00 C ATOM 167 NZ LYS A 14 1.503 -8.345 0.116 1.00 0.00 N ATOM 0 HA LYS A 14 -1.593 -3.310 0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.965 -5.504 -0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.882 -5.014 -2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.465 -4.896 -2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.558 -4.724 -0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.590 -7.146 -0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.135 -7.203 -2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.309 -7.157 -1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.867 -6.262 0.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.439 -8.542 0.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.802 -8.258 0.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.231 -9.125 -0.516 1.00 0.00 H new ATOM 181 N CYS A 15 0.204 -1.883 -0.784 1.00 0.00 N ATOM 182 CA CYS A 15 1.251 -0.995 -1.273 1.00 0.00 C ATOM 183 C CYS A 15 2.256 -1.759 -2.131 1.00 0.00 C ATOM 184 O CYS A 15 2.376 -2.978 -2.026 1.00 0.00 O ATOM 185 CB CYS A 15 1.970 -0.325 -0.100 1.00 0.00 C ATOM 186 SG CYS A 15 3.354 0.751 -0.594 1.00 0.00 S ATOM 0 H CYS A 15 0.182 -1.990 0.230 1.00 0.00 H new ATOM 0 HA CYS A 15 0.783 -0.228 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.249 0.265 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.346 -1.097 0.571 1.00 0.00 H new ATOM 0 HG CYS A 15 3.354 1.823 0.141 1.00 0.00 H new ATOM 191 N ASN A 16 2.974 -1.031 -2.980 1.00 0.00 N ATOM 192 CA ASN A 16 3.968 -1.640 -3.857 1.00 0.00 C ATOM 193 C ASN A 16 5.382 -1.295 -3.398 1.00 0.00 C ATOM 194 O ASN A 16 6.311 -2.081 -3.577 1.00 0.00 O ATOM 195 CB ASN A 16 3.760 -1.174 -5.299 1.00 0.00 C ATOM 196 CG ASN A 16 4.305 -2.163 -6.311 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.061 -3.366 -6.213 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.049 -1.660 -7.289 1.00 0.00 N ATOM 0 H ASN A 16 2.886 -0.020 -3.079 1.00 0.00 H new ATOM 0 HA ASN A 16 3.843 -2.722 -3.810 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.696 -1.023 -5.479 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.247 -0.209 -5.440 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.444 -2.277 -7.998 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.225 -0.656 -7.331 1.00 0.00 H new ATOM 205 N GLU A 17 5.535 -0.115 -2.805 1.00 0.00 N ATOM 206 CA GLU A 17 6.835 0.333 -2.321 1.00 0.00 C ATOM 207 C GLU A 17 7.404 -0.649 -1.302 1.00 0.00 C ATOM 208 O GLU A 17 8.535 -1.117 -1.437 1.00 0.00 O ATOM 209 CB GLU A 17 6.719 1.725 -1.695 1.00 0.00 C ATOM 210 CG GLU A 17 6.512 2.834 -2.713 1.00 0.00 C ATOM 211 CD GLU A 17 7.666 2.952 -3.690 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.667 2.216 -4.699 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.567 3.781 -3.446 1.00 0.00 O ATOM 0 H GLU A 17 4.775 0.547 -2.648 1.00 0.00 H new ATOM 0 HA GLU A 17 7.514 0.381 -3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.887 1.729 -0.991 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.623 1.933 -1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.591 2.648 -3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.384 3.782 -2.191 1.00 0.00 H new ATOM 220 N CYS A 18 6.612 -0.957 -0.280 1.00 0.00 N ATOM 221 CA CYS A 18 7.036 -1.882 0.764 1.00 0.00 C ATOM 222 C CYS A 18 6.311 -3.219 0.633 1.00 0.00 C ATOM 223 O CYS A 18 6.933 -4.280 0.672 1.00 0.00 O ATOM 224 CB CYS A 18 6.771 -1.280 2.146 1.00 0.00 C ATOM 225 SG CYS A 18 5.025 -0.866 2.455 1.00 0.00 S ATOM 0 H CYS A 18 5.673 -0.579 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 18 8.106 -2.055 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.106 -1.984 2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.372 -0.378 2.259 1.00 0.00 H new ATOM 0 HG CYS A 18 4.473 -0.460 1.350 1.00 0.00 H new ATOM 230 N GLY A 19 4.992 -3.158 0.477 1.00 0.00 N ATOM 231 CA GLY A 19 4.205 -4.370 0.341 1.00 0.00 C ATOM 232 C GLY A 19 3.234 -4.561 1.489 1.00 0.00 C ATOM 233 O GLY A 19 2.930 -5.691 1.875 1.00 0.00 O ATOM 0 H GLY A 19 4.455 -2.292 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.652 -4.337 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.873 -5.230 0.287 1.00 0.00 H new ATOM 237 N LYS A 20 2.745 -3.455 2.039 1.00 0.00 N ATOM 238 CA LYS A 20 1.802 -3.504 3.151 1.00 0.00 C ATOM 239 C LYS A 20 0.385 -3.765 2.651 1.00 0.00 C ATOM 240 O LYS A 20 0.164 -3.964 1.456 1.00 0.00 O ATOM 241 CB LYS A 20 1.844 -2.194 3.940 1.00 0.00 C ATOM 242 CG LYS A 20 2.837 -2.206 5.088 1.00 0.00 C ATOM 243 CD LYS A 20 2.930 -0.846 5.760 1.00 0.00 C ATOM 244 CE LYS A 20 3.903 -0.867 6.929 1.00 0.00 C ATOM 245 NZ LYS A 20 4.440 0.489 7.229 1.00 0.00 N ATOM 0 H LYS A 20 2.986 -2.512 1.733 1.00 0.00 H new ATOM 0 HA LYS A 20 2.093 -4.325 3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.096 -1.379 3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.849 -1.985 4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.538 -2.955 5.821 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.820 -2.497 4.717 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.250 -0.101 5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.943 -0.545 6.112 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.401 -1.262 7.812 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.728 -1.542 6.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.099 0.432 8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.941 0.856 6.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.655 1.128 7.470 1.00 0.00 H new ATOM 259 N VAL A 21 -0.573 -3.761 3.572 1.00 0.00 N ATOM 260 CA VAL A 21 -1.969 -3.994 3.225 1.00 0.00 C ATOM 261 C VAL A 21 -2.899 -3.149 4.088 1.00 0.00 C ATOM 262 O VAL A 21 -2.629 -2.917 5.267 1.00 0.00 O ATOM 263 CB VAL A 21 -2.347 -5.479 3.384 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.828 -5.686 3.105 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.497 -6.345 2.467 1.00 0.00 C ATOM 0 H VAL A 21 -0.407 -3.599 4.565 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.087 -3.707 2.180 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.151 -5.778 4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.076 -6.741 3.222 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.417 -5.095 3.806 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.054 -5.371 2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.777 -7.391 2.592 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.660 -6.047 1.431 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.444 -6.218 2.720 1.00 0.00 H new ATOM 275 N PHE A 22 -3.996 -2.692 3.494 1.00 0.00 N ATOM 276 CA PHE A 22 -4.968 -1.871 4.209 1.00 0.00 C ATOM 277 C PHE A 22 -6.392 -2.228 3.792 1.00 0.00 C ATOM 278 O PHE A 22 -6.603 -3.007 2.862 1.00 0.00 O ATOM 279 CB PHE A 22 -4.704 -0.387 3.947 1.00 0.00 C ATOM 280 CG PHE A 22 -3.268 0.010 4.143 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.804 0.388 5.392 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.383 0.006 3.076 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.484 0.754 5.575 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.062 0.370 3.254 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.612 0.746 4.504 1.00 0.00 C ATOM 0 H PHE A 22 -4.235 -2.876 2.520 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.860 -2.069 5.275 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.003 -0.148 2.926 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.331 0.208 4.611 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.482 0.397 6.233 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.730 -0.285 2.095 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.135 1.046 6.554 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.382 0.360 2.415 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.420 1.033 4.644 1.00 0.00 H new ATOM 295 N THR A 23 -7.367 -1.651 4.488 1.00 0.00 N ATOM 296 CA THR A 23 -8.771 -1.908 4.193 1.00 0.00 C ATOM 297 C THR A 23 -9.463 -0.652 3.678 1.00 0.00 C ATOM 298 O THR A 23 -10.441 -0.732 2.935 1.00 0.00 O ATOM 299 CB THR A 23 -9.522 -2.421 5.436 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.887 -2.697 5.105 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.464 -1.400 6.563 1.00 0.00 C ATOM 0 H THR A 23 -7.210 -1.003 5.260 1.00 0.00 H new ATOM 0 HA THR A 23 -8.796 -2.676 3.420 1.00 0.00 H new ATOM 0 HB THR A 23 -9.038 -3.338 5.773 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.357 -3.024 5.900 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.001 -1.784 7.430 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.424 -1.215 6.833 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.925 -0.469 6.234 1.00 0.00 H new ATOM 309 N GLN A 24 -8.949 0.507 4.077 1.00 0.00 N ATOM 310 CA GLN A 24 -9.520 1.781 3.655 1.00 0.00 C ATOM 311 C GLN A 24 -8.524 2.571 2.812 1.00 0.00 C ATOM 312 O GLN A 24 -7.371 2.751 3.202 1.00 0.00 O ATOM 313 CB GLN A 24 -9.940 2.605 4.873 1.00 0.00 C ATOM 314 CG GLN A 24 -10.792 3.815 4.525 1.00 0.00 C ATOM 315 CD GLN A 24 -12.210 3.439 4.144 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.529 3.288 2.964 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.072 3.286 5.143 1.00 0.00 N ATOM 0 H GLN A 24 -8.139 0.590 4.691 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.399 1.572 3.046 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.495 1.966 5.560 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.047 2.940 5.400 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.817 4.495 5.377 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.329 4.355 3.699 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.765 3.421 6.106 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.041 3.034 4.947 1.00 0.00 H new ATOM 326 N ASN A 25 -8.977 3.038 1.653 1.00 0.00 N ATOM 327 CA ASN A 25 -8.124 3.808 0.753 1.00 0.00 C ATOM 328 C ASN A 25 -7.249 4.782 1.535 1.00 0.00 C ATOM 329 O ASN A 25 -6.022 4.733 1.454 1.00 0.00 O ATOM 330 CB ASN A 25 -8.977 4.572 -0.261 1.00 0.00 C ATOM 331 CG ASN A 25 -10.229 5.159 0.361 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.178 6.192 1.028 1.00 0.00 O ATOM 333 ND2 ASN A 25 -11.362 4.500 0.145 1.00 0.00 N ATOM 0 H ASN A 25 -9.929 2.897 1.315 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.476 3.112 0.221 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.383 5.373 -0.700 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.258 3.902 -1.073 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.237 4.847 0.539 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.357 3.647 -0.415 1.00 0.00 H new ATOM 340 N SER A 26 -7.889 5.668 2.292 1.00 0.00 N ATOM 341 CA SER A 26 -7.169 6.656 3.087 1.00 0.00 C ATOM 342 C SER A 26 -5.931 6.039 3.731 1.00 0.00 C ATOM 343 O SER A 26 -4.806 6.475 3.485 1.00 0.00 O ATOM 344 CB SER A 26 -8.084 7.238 4.166 1.00 0.00 C ATOM 345 OG SER A 26 -7.449 8.304 4.852 1.00 0.00 O ATOM 0 H SER A 26 -8.904 5.722 2.371 1.00 0.00 H new ATOM 0 HA SER A 26 -6.848 7.458 2.422 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.008 7.594 3.711 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.358 6.457 4.875 1.00 0.00 H new ATOM 0 HG SER A 26 -8.055 8.660 5.535 1.00 0.00 H new ATOM 351 N HIS A 27 -6.148 5.021 4.557 1.00 0.00 N ATOM 352 CA HIS A 27 -5.050 4.342 5.237 1.00 0.00 C ATOM 353 C HIS A 27 -3.912 4.041 4.266 1.00 0.00 C ATOM 354 O HIS A 27 -2.738 4.108 4.630 1.00 0.00 O ATOM 355 CB HIS A 27 -5.544 3.045 5.879 1.00 0.00 C ATOM 356 CG HIS A 27 -6.729 3.235 6.776 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.511 2.190 7.221 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.262 4.357 7.314 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.475 2.661 7.991 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.346 3.973 8.064 1.00 0.00 N ATOM 0 H HIS A 27 -7.073 4.648 4.772 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.673 5.004 6.016 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.803 2.336 5.093 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.731 2.601 6.453 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.902 5.366 7.179 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.239 2.073 8.478 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.953 4.600 8.592 1.00 0.00 H new ATOM 368 N LEU A 28 -4.268 3.709 3.030 1.00 0.00 N ATOM 369 CA LEU A 28 -3.277 3.397 2.006 1.00 0.00 C ATOM 370 C LEU A 28 -2.692 4.672 1.408 1.00 0.00 C ATOM 371 O LEU A 28 -1.526 4.996 1.630 1.00 0.00 O ATOM 372 CB LEU A 28 -3.906 2.544 0.903 1.00 0.00 C ATOM 373 CG LEU A 28 -3.136 2.479 -0.416 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.759 1.869 -0.201 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.917 1.683 -1.451 1.00 0.00 C ATOM 0 H LEU A 28 -5.235 3.649 2.713 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.470 2.835 2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.027 1.529 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.905 2.929 0.699 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.007 3.495 -0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.226 1.831 -1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.197 2.479 0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.866 0.859 0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.354 1.647 -2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.077 0.669 -1.085 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.880 2.162 -1.627 1.00 0.00 H new ATOM 387 N ALA A 29 -3.511 5.393 0.649 1.00 0.00 N ATOM 388 CA ALA A 29 -3.077 6.635 0.022 1.00 0.00 C ATOM 389 C ALA A 29 -2.145 7.417 0.941 1.00 0.00 C ATOM 390 O ALA A 29 -1.093 7.894 0.515 1.00 0.00 O ATOM 391 CB ALA A 29 -4.281 7.484 -0.358 1.00 0.00 C ATOM 0 H ALA A 29 -4.479 5.138 0.454 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.525 6.382 -0.883 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.941 8.408 -0.825 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.909 6.933 -1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.857 7.720 0.537 1.00 0.00 H new ATOM 397 N ARG A 30 -2.538 7.546 2.204 1.00 0.00 N ATOM 398 CA ARG A 30 -1.738 8.272 3.183 1.00 0.00 C ATOM 399 C ARG A 30 -0.443 7.524 3.490 1.00 0.00 C ATOM 400 O ARG A 30 0.615 8.133 3.647 1.00 0.00 O ATOM 401 CB ARG A 30 -2.536 8.481 4.471 1.00 0.00 C ATOM 402 CG ARG A 30 -2.575 7.256 5.370 1.00 0.00 C ATOM 403 CD ARG A 30 -3.492 7.470 6.564 1.00 0.00 C ATOM 404 NE ARG A 30 -2.870 8.304 7.589 1.00 0.00 N ATOM 405 CZ ARG A 30 -1.983 7.851 8.467 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.614 6.578 8.445 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.461 8.672 9.369 1.00 0.00 N ATOM 0 H ARG A 30 -3.406 7.157 2.573 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.484 9.244 2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.103 9.314 5.025 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.556 8.765 4.214 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.917 6.394 4.797 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.568 7.028 5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.419 7.937 6.230 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.758 6.505 6.994 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.131 9.289 7.633 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.012 5.944 7.752 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.932 6.233 9.121 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.741 9.653 9.389 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.780 8.323 10.043 1.00 0.00 H new ATOM 421 N HIS A 31 -0.536 6.201 3.575 1.00 0.00 N ATOM 422 CA HIS A 31 0.627 5.370 3.863 1.00 0.00 C ATOM 423 C HIS A 31 1.735 5.613 2.843 1.00 0.00 C ATOM 424 O HIS A 31 2.874 5.903 3.207 1.00 0.00 O ATOM 425 CB HIS A 31 0.236 3.891 3.865 1.00 0.00 C ATOM 426 CG HIS A 31 1.364 2.973 3.510 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.414 2.705 4.363 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.603 2.257 2.386 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.250 1.865 3.779 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.780 1.578 2.579 1.00 0.00 N ATOM 0 H HIS A 31 -1.405 5.682 3.449 1.00 0.00 H new ATOM 0 HA HIS A 31 1.000 5.641 4.851 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.141 3.625 4.852 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.581 3.739 3.160 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.983 2.226 1.502 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.162 1.479 4.210 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.221 0.953 1.904 1.00 0.00 H new ATOM 438 N ARG A 32 1.392 5.493 1.564 1.00 0.00 N ATOM 439 CA ARG A 32 2.358 5.698 0.492 1.00 0.00 C ATOM 440 C ARG A 32 3.157 6.979 0.717 1.00 0.00 C ATOM 441 O ARG A 32 4.261 7.133 0.198 1.00 0.00 O ATOM 442 CB ARG A 32 1.645 5.760 -0.861 1.00 0.00 C ATOM 443 CG ARG A 32 0.941 4.467 -1.237 1.00 0.00 C ATOM 444 CD ARG A 32 -0.076 4.689 -2.346 1.00 0.00 C ATOM 445 NE ARG A 32 -0.616 3.431 -2.854 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.252 3.320 -4.015 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.427 4.386 -4.783 1.00 0.00 N ATOM 448 NH2 ARG A 32 -1.714 2.140 -4.409 1.00 0.00 N ATOM 0 H ARG A 32 0.453 5.255 1.246 1.00 0.00 H new ATOM 0 HA ARG A 32 3.049 4.855 0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.915 6.569 -0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.372 6.006 -1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.677 3.731 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.441 4.055 -0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.891 5.308 -1.972 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.392 5.238 -3.163 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.498 2.592 -2.286 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.073 5.294 -4.483 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.916 4.298 -5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.581 1.318 -3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.202 2.055 -5.301 1.00 0.00 H new ATOM 462 N GLY A 33 2.589 7.895 1.495 1.00 0.00 N ATOM 463 CA GLY A 33 3.261 9.151 1.774 1.00 0.00 C ATOM 464 C GLY A 33 4.648 8.950 2.351 1.00 0.00 C ATOM 465 O GLY A 33 5.572 9.702 2.041 1.00 0.00 O ATOM 0 H GLY A 33 1.676 7.790 1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.334 9.733 0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.661 9.733 2.473 1.00 0.00 H new ATOM 469 N ILE A 34 4.794 7.933 3.195 1.00 0.00 N ATOM 470 CA ILE A 34 6.079 7.637 3.817 1.00 0.00 C ATOM 471 C ILE A 34 7.152 7.375 2.765 1.00 0.00 C ATOM 472 O ILE A 34 8.335 7.627 2.994 1.00 0.00 O ATOM 473 CB ILE A 34 5.983 6.416 4.750 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.950 5.123 3.933 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.751 6.521 5.636 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.922 3.871 4.783 1.00 0.00 C ATOM 0 H ILE A 34 4.039 7.301 3.463 1.00 0.00 H new ATOM 0 HA ILE A 34 6.355 8.513 4.404 1.00 0.00 H new ATOM 0 HB ILE A 34 6.865 6.397 5.390 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.072 5.133 3.287 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.824 5.091 3.283 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.698 5.650 6.290 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.814 7.426 6.241 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.857 6.563 5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.899 2.993 4.137 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.813 3.837 5.410 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.034 3.880 5.415 1.00 0.00 H new ATOM 488 N HIS A 35 6.730 6.870 1.610 1.00 0.00 N ATOM 489 CA HIS A 35 7.655 6.577 0.520 1.00 0.00 C ATOM 490 C HIS A 35 7.901 7.818 -0.332 1.00 0.00 C ATOM 491 O HIS A 35 9.042 8.140 -0.666 1.00 0.00 O ATOM 492 CB HIS A 35 7.108 5.446 -0.350 1.00 0.00 C ATOM 493 CG HIS A 35 6.794 4.198 0.416 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.735 3.512 1.155 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.635 3.513 0.557 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.168 2.459 1.716 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.894 2.437 1.369 1.00 0.00 N ATOM 0 H HIS A 35 5.754 6.655 1.404 1.00 0.00 H new ATOM 0 HA HIS A 35 8.604 6.264 0.955 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.204 5.790 -0.853 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.836 5.212 -1.127 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.683 3.766 0.113 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.662 1.738 2.351 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.213 1.735 1.658 1.00 0.00 H new