USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 29 TYR OH : rot 180:sc= 1.02 USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -2.08! C(o=-4.3!,f=-1.1!) USER MOD Single : A 2 THR OG1 : rot 1:sc= 0.823 USER MOD Single : A 13 HIS : no HE2:sc= 0.279! C(o=0.28!,f=-3.7!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -1.28 X(o=-1.3,f=-1.1) USER MOD Single : A 25 ASN : amide:sc= -6.2! C(o=-6.2!,f=-11!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.595 K(o=-0.59,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 3.554 1.151 -4.583 1.00 1.00 N ATOM 14 CA THR A 2 3.804 2.611 -4.450 1.00 1.00 C ATOM 15 C THR A 2 2.612 3.312 -3.805 1.00 1.00 C ATOM 16 O THR A 2 1.565 2.723 -3.627 1.00 1.00 O ATOM 17 CB THR A 2 4.013 3.193 -5.849 1.00 1.00 C ATOM 18 OG1 THR A 2 4.082 2.072 -6.713 1.00 1.00 O ATOM 19 CG2 THR A 2 5.395 3.855 -5.964 1.00 1.00 C ATOM 0 HA THR A 2 4.682 2.764 -3.822 1.00 1.00 H new ATOM 0 HB THR A 2 3.225 3.912 -6.072 1.00 1.00 H new ATOM 0 HG1 THR A 2 3.962 1.250 -6.193 1.00 1.00 H new ATOM 0 HG21 THR A 2 5.521 4.262 -6.967 1.00 1.00 H new ATOM 0 HG22 THR A 2 5.475 4.660 -5.233 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.171 3.113 -5.773 1.00 1.00 H new ATOM 27 N CYS A 3 2.797 4.558 -3.464 1.00 1.00 N ATOM 28 CA CYS A 3 1.692 5.321 -2.830 1.00 1.00 C ATOM 29 C CYS A 3 1.682 6.760 -3.344 1.00 1.00 C ATOM 30 O CYS A 3 2.454 7.586 -2.905 1.00 1.00 O ATOM 31 CB CYS A 3 1.916 5.309 -1.306 1.00 1.00 C ATOM 32 SG CYS A 3 1.753 6.870 -0.406 1.00 1.00 S ATOM 0 H CYS A 3 3.665 5.077 -3.598 1.00 1.00 H new ATOM 0 HA CYS A 3 0.733 4.865 -3.075 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.212 4.599 -0.872 1.00 1.00 H new ATOM 0 HB3 CYS A 3 2.917 4.920 -1.120 1.00 1.00 H new ATOM 160 N HIS A 13 -4.002 4.635 1.706 1.00 1.00 N ATOM 161 CA HIS A 13 -3.626 3.295 2.225 1.00 1.00 C ATOM 162 C HIS A 13 -4.519 2.201 1.648 1.00 1.00 C ATOM 163 O HIS A 13 -4.092 1.081 1.472 1.00 1.00 O ATOM 164 CB HIS A 13 -3.808 3.303 3.747 1.00 1.00 C ATOM 165 CG HIS A 13 -3.132 4.536 4.343 1.00 1.00 C ATOM 166 ND1 HIS A 13 -2.608 5.469 3.678 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.953 4.892 5.667 1.00 1.00 C ATOM 168 CE1 HIS A 13 -2.124 6.364 4.448 1.00 1.00 C ATOM 169 NE2 HIS A 13 -2.305 6.072 5.731 1.00 1.00 N ATOM 0 HA HIS A 13 -2.594 3.090 1.939 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.869 3.303 3.995 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -3.380 2.398 4.178 1.00 1.00 H new ATOM 0 HD1 HIS A 13 -2.575 5.504 2.659 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.282 4.314 6.518 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -1.625 7.255 4.097 1.00 1.00 H new ATOM 178 N SER A 14 -5.743 2.546 1.364 1.00 1.00 N ATOM 179 CA SER A 14 -6.676 1.534 0.808 1.00 1.00 C ATOM 180 C SER A 14 -6.014 0.664 -0.255 1.00 1.00 C ATOM 181 O SER A 14 -5.900 -0.532 -0.079 1.00 1.00 O ATOM 182 CB SER A 14 -7.871 2.263 0.183 1.00 1.00 C ATOM 183 OG SER A 14 -8.642 1.223 -0.398 1.00 1.00 O ATOM 0 H SER A 14 -6.134 3.479 1.492 1.00 1.00 H new ATOM 0 HA SER A 14 -6.991 0.881 1.621 1.00 1.00 H new ATOM 0 HB2 SER A 14 -8.441 2.811 0.933 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.550 2.987 -0.565 1.00 1.00 H new ATOM 0 HG SER A 14 -9.438 1.605 -0.824 1.00 1.00 H new ATOM 189 N ALA A 15 -5.603 1.265 -1.344 1.00 1.00 N ATOM 190 CA ALA A 15 -4.951 0.458 -2.412 1.00 1.00 C ATOM 191 C ALA A 15 -3.984 -0.530 -1.801 1.00 1.00 C ATOM 192 O ALA A 15 -3.986 -1.701 -2.130 1.00 1.00 O ATOM 193 CB ALA A 15 -4.151 1.388 -3.325 1.00 1.00 C ATOM 0 H ALA A 15 -5.690 2.263 -1.535 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.723 -0.071 -2.971 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.671 0.803 -4.110 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.821 2.120 -3.776 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.390 1.905 -2.741 1.00 1.00 H new ATOM 199 N CYS A 16 -3.172 -0.036 -0.916 1.00 1.00 N ATOM 200 CA CYS A 16 -2.196 -0.921 -0.269 1.00 1.00 C ATOM 201 C CYS A 16 -2.900 -1.993 0.551 1.00 1.00 C ATOM 202 O CYS A 16 -2.848 -3.151 0.213 1.00 1.00 O ATOM 203 CB CYS A 16 -1.313 -0.073 0.661 1.00 1.00 C ATOM 204 SG CYS A 16 0.467 -0.400 0.636 1.00 1.00 S ATOM 0 H CYS A 16 -3.148 0.939 -0.619 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.594 -1.411 -1.034 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.467 0.976 0.409 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.668 -0.211 1.682 1.00 1.00 H new ATOM 209 N ALA A 17 -3.598 -1.586 1.577 1.00 1.00 N ATOM 210 CA ALA A 17 -4.290 -2.590 2.418 1.00 1.00 C ATOM 211 C ALA A 17 -5.320 -3.375 1.625 1.00 1.00 C ATOM 212 O ALA A 17 -5.838 -4.367 2.097 1.00 1.00 O ATOM 213 CB ALA A 17 -4.992 -1.864 3.572 1.00 1.00 C ATOM 0 H ALA A 17 -3.715 -0.614 1.862 1.00 1.00 H new ATOM 0 HA ALA A 17 -3.547 -3.294 2.793 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -5.506 -2.591 4.200 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -4.253 -1.328 4.168 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -5.716 -1.156 3.169 1.00 1.00 H new ATOM 219 N ALA A 18 -5.596 -2.936 0.438 1.00 1.00 N ATOM 220 CA ALA A 18 -6.587 -3.667 -0.376 1.00 1.00 C ATOM 221 C ALA A 18 -5.930 -4.861 -1.025 1.00 1.00 C ATOM 222 O ALA A 18 -6.285 -5.991 -0.758 1.00 1.00 O ATOM 223 CB ALA A 18 -7.123 -2.728 -1.463 1.00 1.00 C ATOM 0 H ALA A 18 -5.183 -2.112 0.001 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.405 -4.009 0.259 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.857 -3.257 -2.071 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.594 -1.863 -0.996 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.300 -2.395 -2.095 1.00 1.00 H new ATOM 229 N HIS A 19 -4.987 -4.596 -1.873 1.00 1.00 N ATOM 230 CA HIS A 19 -4.306 -5.714 -2.528 1.00 1.00 C ATOM 231 C HIS A 19 -3.593 -6.540 -1.471 1.00 1.00 C ATOM 232 O HIS A 19 -3.625 -7.747 -1.516 1.00 1.00 O ATOM 233 CB HIS A 19 -3.285 -5.164 -3.532 1.00 1.00 C ATOM 234 CG HIS A 19 -1.871 -5.444 -3.031 1.00 1.00 C ATOM 235 ND1 HIS A 19 -1.199 -6.478 -3.292 1.00 1.00 N ATOM 236 CD2 HIS A 19 -1.059 -4.672 -2.236 1.00 1.00 C ATOM 237 CE1 HIS A 19 -0.051 -6.424 -2.738 1.00 1.00 C ATOM 238 NE2 HIS A 19 0.121 -5.305 -2.046 1.00 1.00 N ATOM 0 H HIS A 19 -4.667 -3.663 -2.134 1.00 1.00 H new ATOM 0 HA HIS A 19 -5.028 -6.338 -3.055 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.434 -5.627 -4.508 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.430 -4.092 -3.662 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.322 -3.708 -1.826 1.00 1.00 H new ATOM 0 HE1 HIS A 19 0.695 -7.200 -2.823 1.00 1.00 H new ATOM 0 HE2 HIS A 19 0.933 -5.001 -1.509 1.00 1.00 H new ATOM 247 N CYS A 20 -3.002 -5.862 -0.500 1.00 1.00 N ATOM 248 CA CYS A 20 -2.285 -6.597 0.572 1.00 1.00 C ATOM 249 C CYS A 20 -3.218 -7.608 1.198 1.00 1.00 C ATOM 250 O CYS A 20 -2.905 -8.774 1.287 1.00 1.00 O ATOM 251 CB CYS A 20 -1.857 -5.592 1.650 1.00 1.00 C ATOM 252 SG CYS A 20 -0.549 -6.082 2.792 1.00 1.00 S ATOM 0 H CYS A 20 -2.993 -4.845 -0.416 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.416 -7.106 0.155 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -1.537 -4.679 1.148 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -2.738 -5.339 2.240 1.00 1.00 H new ATOM 257 N LEU A 21 -4.386 -7.157 1.566 1.00 1.00 N ATOM 258 CA LEU A 21 -5.332 -8.100 2.192 1.00 1.00 C ATOM 259 C LEU A 21 -5.498 -9.307 1.297 1.00 1.00 C ATOM 260 O LEU A 21 -5.220 -10.425 1.694 1.00 1.00 O ATOM 261 CB LEU A 21 -6.689 -7.407 2.355 1.00 1.00 C ATOM 262 CG LEU A 21 -6.883 -7.022 3.824 1.00 1.00 C ATOM 263 CD1 LEU A 21 -8.030 -6.014 3.933 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.237 -8.273 4.636 1.00 1.00 C ATOM 0 H LEU A 21 -4.714 -6.197 1.460 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.953 -8.413 3.165 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.736 -6.519 1.724 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.491 -8.070 2.031 1.00 1.00 H new ATOM 0 HG LEU A 21 -5.964 -6.581 4.210 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.172 -5.736 4.977 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.789 -5.125 3.351 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.946 -6.462 3.549 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.375 -8.001 5.682 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.158 -8.709 4.250 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.429 -9.000 4.554 1.00 1.00 H new ATOM 276 N LEU A 22 -5.919 -9.042 0.090 1.00 1.00 N ATOM 277 CA LEU A 22 -6.122 -10.140 -0.892 1.00 1.00 C ATOM 278 C LEU A 22 -4.837 -10.941 -1.070 1.00 1.00 C ATOM 279 O LEU A 22 -4.872 -12.120 -1.361 1.00 1.00 O ATOM 280 CB LEU A 22 -6.499 -9.507 -2.240 1.00 1.00 C ATOM 281 CG LEU A 22 -8.015 -9.260 -2.280 1.00 1.00 C ATOM 282 CD1 LEU A 22 -8.357 -8.429 -3.519 1.00 1.00 C ATOM 283 CD2 LEU A 22 -8.768 -10.598 -2.351 1.00 1.00 C ATOM 0 H LEU A 22 -6.131 -8.107 -0.258 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.906 -10.808 -0.535 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -5.962 -8.568 -2.376 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -6.204 -10.164 -3.058 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.313 -8.728 -1.376 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.432 -8.251 -3.552 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -7.832 -7.475 -3.473 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -8.051 -8.969 -4.415 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -9.841 -10.410 -2.379 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -8.470 -11.136 -3.251 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -8.527 -11.198 -1.473 1.00 1.00 H new ATOM 295 N ARG A 23 -3.726 -10.281 -0.888 1.00 1.00 N ATOM 296 CA ARG A 23 -2.432 -10.968 -1.032 1.00 1.00 C ATOM 297 C ARG A 23 -2.269 -11.960 0.114 1.00 1.00 C ATOM 298 O ARG A 23 -1.515 -12.906 0.032 1.00 1.00 O ATOM 299 CB ARG A 23 -1.350 -9.887 -0.921 1.00 1.00 C ATOM 300 CG ARG A 23 -0.207 -10.150 -1.900 1.00 1.00 C ATOM 301 CD ARG A 23 0.474 -11.475 -1.549 1.00 1.00 C ATOM 302 NE ARG A 23 0.775 -11.489 -0.091 1.00 1.00 N ATOM 303 CZ ARG A 23 1.219 -12.580 0.468 1.00 1.00 C ATOM 304 NH1 ARG A 23 2.390 -13.038 0.117 1.00 1.00 N ATOM 305 NH2 ARG A 23 0.482 -13.177 1.363 1.00 1.00 N ATOM 0 H ARG A 23 -3.669 -9.292 -0.645 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.364 -11.503 -1.979 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.787 -8.909 -1.122 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.962 -9.860 0.097 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -0.589 -10.185 -2.920 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.516 -9.335 -1.858 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.174 -12.312 -1.809 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.392 -11.592 -2.125 1.00 1.00 H new ATOM 0 HE ARG A 23 0.634 -10.648 0.469 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.942 -12.544 -0.584 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.753 -13.890 0.544 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.427 -12.790 1.616 1.00 1.00 H new ATOM 0 HH22 ARG A 23 0.814 -14.031 1.810 1.00 1.00 H new ATOM 319 N GLY A 24 -3.008 -11.708 1.164 1.00 1.00 N ATOM 320 CA GLY A 24 -2.947 -12.595 2.359 1.00 1.00 C ATOM 321 C GLY A 24 -2.204 -11.876 3.482 1.00 1.00 C ATOM 322 O GLY A 24 -1.369 -12.454 4.146 1.00 1.00 O ATOM 0 H GLY A 24 -3.653 -10.922 1.243 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.954 -12.858 2.683 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.439 -13.527 2.109 1.00 1.00 H new ATOM 326 N ASN A 25 -2.531 -10.617 3.670 1.00 1.00 N ATOM 327 CA ASN A 25 -1.866 -9.831 4.725 1.00 1.00 C ATOM 328 C ASN A 25 -2.842 -9.333 5.780 1.00 1.00 C ATOM 329 O ASN A 25 -3.986 -9.740 5.827 1.00 1.00 O ATOM 330 CB ASN A 25 -1.328 -8.608 4.048 1.00 1.00 C ATOM 331 CG ASN A 25 0.143 -8.507 4.314 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.587 -7.905 5.263 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.935 -9.091 3.482 1.00 1.00 N ATOM 0 H ASN A 25 -3.233 -10.111 3.130 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.116 -10.456 5.210 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.513 -8.660 2.975 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.839 -7.719 4.417 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.944 -9.047 3.622 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.553 -9.597 2.683 1.00 1.00 H new ATOM 340 N ARG A 26 -2.348 -8.442 6.601 1.00 1.00 N ATOM 341 CA ARG A 26 -3.192 -7.851 7.660 1.00 1.00 C ATOM 342 C ARG A 26 -3.423 -6.397 7.301 1.00 1.00 C ATOM 343 O ARG A 26 -4.294 -5.744 7.842 1.00 1.00 O ATOM 344 CB ARG A 26 -2.444 -7.906 8.999 1.00 1.00 C ATOM 345 CG ARG A 26 -3.383 -7.446 10.121 1.00 1.00 C ATOM 346 CD ARG A 26 -2.778 -6.216 10.800 1.00 1.00 C ATOM 347 NE ARG A 26 -3.644 -5.814 11.944 1.00 1.00 N ATOM 348 CZ ARG A 26 -3.197 -4.949 12.813 1.00 1.00 C ATOM 349 NH1 ARG A 26 -2.918 -3.739 12.413 1.00 1.00 N ATOM 350 NH2 ARG A 26 -3.040 -5.321 14.053 1.00 1.00 N ATOM 0 H ARG A 26 -1.387 -8.101 6.576 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.133 -8.395 7.744 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.096 -8.920 9.193 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.561 -7.267 8.963 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -4.366 -7.207 9.716 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.523 -8.247 10.847 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.770 -6.438 11.151 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.693 -5.396 10.087 1.00 1.00 H new ATOM 0 HE ARG A 26 -4.578 -6.211 12.047 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -3.050 -3.482 11.435 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -2.568 -3.050 13.078 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -3.266 -6.276 14.331 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -2.692 -4.657 14.744 1.00 1.00 H new ATOM 364 N GLY A 27 -2.621 -5.916 6.377 1.00 1.00 N ATOM 365 CA GLY A 27 -2.769 -4.494 5.952 1.00 1.00 C ATOM 366 C GLY A 27 -1.423 -3.907 5.509 1.00 1.00 C ATOM 367 O GLY A 27 -0.376 -4.469 5.769 1.00 1.00 O ATOM 0 H GLY A 27 -1.883 -6.441 5.908 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.485 -4.429 5.133 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.173 -3.905 6.776 1.00 1.00 H new ATOM 371 N GLY A 28 -1.490 -2.785 4.840 1.00 1.00 N ATOM 372 CA GLY A 28 -0.240 -2.125 4.362 1.00 1.00 C ATOM 373 C GLY A 28 -0.374 -0.603 4.492 1.00 1.00 C ATOM 374 O GLY A 28 -1.461 -0.094 4.681 1.00 1.00 O ATOM 0 H GLY A 28 -2.355 -2.298 4.605 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.612 -2.475 4.944 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.050 -2.395 3.323 1.00 1.00 H new ATOM 378 N TYR A 29 0.726 0.099 4.385 1.00 1.00 N ATOM 379 CA TYR A 29 0.642 1.584 4.505 1.00 1.00 C ATOM 380 C TYR A 29 1.797 2.284 3.785 1.00 1.00 C ATOM 381 O TYR A 29 2.831 1.693 3.536 1.00 1.00 O ATOM 382 CB TYR A 29 0.701 1.951 5.996 1.00 1.00 C ATOM 383 CG TYR A 29 2.156 2.212 6.402 1.00 1.00 C ATOM 384 CD1 TYR A 29 3.107 1.221 6.275 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.536 3.441 6.909 1.00 1.00 C ATOM 386 CE1 TYR A 29 4.417 1.453 6.646 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.845 3.670 7.279 1.00 1.00 C ATOM 388 CZ TYR A 29 4.797 2.678 7.151 1.00 1.00 C ATOM 389 OH TYR A 29 6.106 2.909 7.520 1.00 1.00 O ATOM 0 H TYR A 29 1.658 -0.282 4.223 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.290 1.912 4.045 1.00 1.00 H new ATOM 0 HB2 TYR A 29 0.095 2.836 6.188 1.00 1.00 H new ATOM 0 HB3 TYR A 29 0.284 1.143 6.597 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.825 0.255 5.882 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.803 4.227 7.016 1.00 1.00 H new ATOM 0 HE1 TYR A 29 5.150 0.667 6.539 1.00 1.00 H new ATOM 0 HE2 TYR A 29 4.128 4.635 7.673 1.00 1.00 H new ATOM 0 HH TYR A 29 6.195 3.826 7.854 1.00 1.00 H new ATOM 399 N CYS A 30 1.590 3.539 3.466 1.00 1.00 N ATOM 400 CA CYS A 30 2.655 4.309 2.764 1.00 1.00 C ATOM 401 C CYS A 30 3.851 4.520 3.685 1.00 1.00 C ATOM 402 O CYS A 30 3.698 4.977 4.802 1.00 1.00 O ATOM 403 CB CYS A 30 2.079 5.682 2.367 1.00 1.00 C ATOM 404 SG CYS A 30 3.012 6.664 1.162 1.00 1.00 S ATOM 0 H CYS A 30 0.734 4.058 3.662 1.00 1.00 H new ATOM 0 HA CYS A 30 2.982 3.757 1.883 1.00 1.00 H new ATOM 0 HB2 CYS A 30 1.077 5.524 1.968 1.00 1.00 H new ATOM 0 HB3 CYS A 30 1.971 6.277 3.274 1.00 1.00 H new ATOM 409 N ASN A 31 5.021 4.181 3.198 1.00 1.00 N ATOM 410 CA ASN A 31 6.249 4.348 4.029 1.00 1.00 C ATOM 411 C ASN A 31 7.305 5.188 3.320 1.00 1.00 C ATOM 412 O ASN A 31 7.258 5.374 2.124 1.00 1.00 O ATOM 413 CB ASN A 31 6.841 2.975 4.293 1.00 1.00 C ATOM 414 CG ASN A 31 8.229 3.123 4.915 1.00 1.00 C ATOM 415 OD1 ASN A 31 9.244 3.397 4.136 1.00 1.00 O flip ATOM 416 ND2 ASN A 31 8.408 2.994 6.109 1.00 1.00 N flip ATOM 0 H ASN A 31 5.176 3.798 2.265 1.00 1.00 H new ATOM 0 HA ASN A 31 5.966 4.854 4.952 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.191 2.411 4.961 1.00 1.00 H new ATOM 0 HB3 ASN A 31 6.907 2.412 3.362 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.622 2.780 6.722 1.00 1.00 H new ATOM 0 HD22 ASN A 31 9.345 3.099 6.499 1.00 1.00 H new ATOM 423 N GLY A 32 8.245 5.650 4.094 1.00 1.00 N ATOM 424 CA GLY A 32 9.349 6.487 3.553 1.00 1.00 C ATOM 425 C GLY A 32 8.796 7.741 2.901 1.00 1.00 C ATOM 426 O GLY A 32 8.891 8.831 3.430 1.00 1.00 O ATOM 0 H GLY A 32 8.295 5.479 5.098 1.00 1.00 H new ATOM 0 HA2 GLY A 32 10.034 6.759 4.356 1.00 1.00 H new ATOM 0 HA3 GLY A 32 9.924 5.915 2.825 1.00 1.00 H new ATOM 430 N LYS A 33 8.225 7.546 1.766 1.00 1.00 N ATOM 431 CA LYS A 33 7.642 8.679 1.018 1.00 1.00 C ATOM 432 C LYS A 33 6.617 8.177 0.003 1.00 1.00 C ATOM 433 O LYS A 33 5.641 8.841 -0.285 1.00 1.00 O ATOM 434 CB LYS A 33 8.811 9.388 0.303 1.00 1.00 C ATOM 435 CG LYS A 33 8.734 9.210 -1.225 1.00 1.00 C ATOM 436 CD LYS A 33 9.969 9.851 -1.860 1.00 1.00 C ATOM 437 CE LYS A 33 9.796 9.853 -3.382 1.00 1.00 C ATOM 438 NZ LYS A 33 11.021 9.328 -4.045 1.00 1.00 N ATOM 0 H LYS A 33 8.133 6.637 1.313 1.00 1.00 H new ATOM 0 HA LYS A 33 7.123 9.365 1.688 1.00 1.00 H new ATOM 0 HB2 LYS A 33 8.797 10.450 0.547 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.757 8.989 0.669 1.00 1.00 H new ATOM 0 HG2 LYS A 33 8.686 8.151 -1.479 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.827 9.673 -1.613 1.00 1.00 H new ATOM 0 HD2 LYS A 33 10.096 10.869 -1.493 1.00 1.00 H new ATOM 0 HD3 LYS A 33 10.866 9.298 -1.583 1.00 1.00 H new ATOM 0 HE2 LYS A 33 8.936 9.243 -3.657 1.00 1.00 H new ATOM 0 HE3 LYS A 33 9.592 10.866 -3.730 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.888 9.336 -5.076 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 11.834 9.927 -3.796 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 11.198 8.354 -3.726 1.00 1.00 H new ATOM 452 N ALA A 34 6.866 7.008 -0.517 1.00 1.00 N ATOM 453 CA ALA A 34 5.941 6.431 -1.507 1.00 1.00 C ATOM 454 C ALA A 34 6.265 4.958 -1.736 1.00 1.00 C ATOM 455 O ALA A 34 5.949 4.402 -2.767 1.00 1.00 O ATOM 456 CB ALA A 34 6.101 7.195 -2.828 1.00 1.00 C ATOM 0 H ALA A 34 7.677 6.431 -0.292 1.00 1.00 H new ATOM 0 HA ALA A 34 4.918 6.513 -1.140 1.00 1.00 H new ATOM 0 HB1 ALA A 34 5.422 6.780 -3.573 1.00 1.00 H new ATOM 0 HB2 ALA A 34 5.867 8.248 -2.670 1.00 1.00 H new ATOM 0 HB3 ALA A 34 7.128 7.101 -3.181 1.00 1.00 H new ATOM 462 N VAL A 35 6.901 4.359 -0.762 1.00 1.00 N ATOM 463 CA VAL A 35 7.262 2.924 -0.876 1.00 1.00 C ATOM 464 C VAL A 35 6.319 2.100 -0.012 1.00 1.00 C ATOM 465 O VAL A 35 6.689 1.632 1.045 1.00 1.00 O ATOM 466 CB VAL A 35 8.695 2.746 -0.359 1.00 1.00 C ATOM 467 CG1 VAL A 35 9.147 1.305 -0.609 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.626 3.700 -1.109 1.00 1.00 C ATOM 0 H VAL A 35 7.185 4.808 0.109 1.00 1.00 H new ATOM 0 HA VAL A 35 7.187 2.597 -1.913 1.00 1.00 H new ATOM 0 HB VAL A 35 8.728 2.963 0.709 1.00 1.00 H new ATOM 0 HG11 VAL A 35 10.165 1.174 -0.243 1.00 1.00 H new ATOM 0 HG12 VAL A 35 8.482 0.619 -0.084 1.00 1.00 H new ATOM 0 HG13 VAL A 35 9.116 1.094 -1.678 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.645 3.576 -0.744 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.593 3.477 -2.175 1.00 1.00 H new ATOM 0 HG23 VAL A 35 9.304 4.728 -0.943 1.00 1.00 H new ATOM 478 N CYS A 36 5.112 1.945 -0.477 1.00 1.00 N ATOM 479 CA CYS A 36 4.120 1.161 0.299 1.00 1.00 C ATOM 480 C CYS A 36 4.670 -0.195 0.723 1.00 1.00 C ATOM 481 O CYS A 36 5.255 -0.907 -0.069 1.00 1.00 O ATOM 482 CB CYS A 36 2.888 0.946 -0.579 1.00 1.00 C ATOM 483 SG CYS A 36 1.281 1.377 0.133 1.00 1.00 S ATOM 0 H CYS A 36 4.772 2.327 -1.359 1.00 1.00 H new ATOM 0 HA CYS A 36 3.873 1.716 1.204 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.019 1.525 -1.493 1.00 1.00 H new ATOM 0 HB3 CYS A 36 2.859 -0.104 -0.869 1.00 1.00 H new ATOM 488 N VAL A 37 4.466 -0.518 1.975 1.00 1.00 N ATOM 489 CA VAL A 37 4.955 -1.821 2.499 1.00 1.00 C ATOM 490 C VAL A 37 3.838 -2.548 3.238 1.00 1.00 C ATOM 491 O VAL A 37 3.249 -2.019 4.162 1.00 1.00 O ATOM 492 CB VAL A 37 6.100 -1.554 3.488 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.364 -2.822 4.306 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.365 -1.192 2.707 1.00 1.00 C ATOM 0 H VAL A 37 3.981 0.068 2.655 1.00 1.00 H new ATOM 0 HA VAL A 37 5.295 -2.436 1.666 1.00 1.00 H new ATOM 0 HB VAL A 37 5.828 -0.734 4.153 1.00 1.00 H new ATOM 0 HG11 VAL A 37 7.176 -2.639 5.010 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.463 -3.095 4.855 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.642 -3.636 3.636 1.00 1.00 H new ATOM 0 HG21 VAL A 37 8.181 -1.001 3.404 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.635 -2.018 2.049 1.00 1.00 H new ATOM 0 HG23 VAL A 37 7.181 -0.298 2.111 1.00 1.00 H new ATOM 504 N CYS A 38 3.562 -3.748 2.805 1.00 1.00 N ATOM 505 CA CYS A 38 2.493 -4.535 3.454 1.00 1.00 C ATOM 506 C CYS A 38 2.764 -4.704 4.948 1.00 1.00 C ATOM 507 O CYS A 38 3.672 -4.101 5.489 1.00 1.00 O ATOM 508 CB CYS A 38 2.455 -5.911 2.792 1.00 1.00 C ATOM 509 SG CYS A 38 1.099 -6.238 1.644 1.00 1.00 S ATOM 0 H CYS A 38 4.035 -4.212 2.029 1.00 1.00 H new ATOM 0 HA CYS A 38 1.542 -4.015 3.340 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.393 -6.054 2.256 1.00 1.00 H new ATOM 0 HB3 CYS A 38 2.420 -6.664 3.579 1.00 1.00 H new ATOM 514 N ARG A 39 1.969 -5.515 5.591 1.00 1.00 N ATOM 515 CA ARG A 39 2.168 -5.735 7.039 1.00 1.00 C ATOM 516 C ARG A 39 1.288 -6.880 7.540 1.00 1.00 C ATOM 517 O ARG A 39 0.083 -6.888 7.330 1.00 1.00 O ATOM 518 CB ARG A 39 1.802 -4.450 7.799 1.00 1.00 C ATOM 519 CG ARG A 39 2.648 -4.370 9.075 1.00 1.00 C ATOM 520 CD ARG A 39 2.306 -3.082 9.829 1.00 1.00 C ATOM 521 NE ARG A 39 3.511 -2.629 10.578 1.00 1.00 N ATOM 522 CZ ARG A 39 3.980 -3.364 11.549 1.00 1.00 C ATOM 523 NH1 ARG A 39 3.286 -4.395 11.951 1.00 1.00 N ATOM 524 NH2 ARG A 39 5.129 -3.048 12.080 1.00 1.00 N ATOM 0 H ARG A 39 1.195 -6.030 5.172 1.00 1.00 H new ATOM 0 HA ARG A 39 3.212 -5.995 7.212 1.00 1.00 H new ATOM 0 HB2 ARG A 39 1.982 -3.577 7.172 1.00 1.00 H new ATOM 0 HB3 ARG A 39 0.741 -4.449 8.049 1.00 1.00 H new ATOM 0 HG2 ARG A 39 2.456 -5.237 9.707 1.00 1.00 H new ATOM 0 HG3 ARG A 39 3.708 -4.387 8.824 1.00 1.00 H new ATOM 0 HD2 ARG A 39 1.984 -2.310 9.130 1.00 1.00 H new ATOM 0 HD3 ARG A 39 1.478 -3.256 10.516 1.00 1.00 H new ATOM 0 HE ARG A 39 3.967 -1.750 10.334 1.00 1.00 H new ATOM 0 HH11 ARG A 39 2.394 -4.614 11.507 1.00 1.00 H new ATOM 0 HH12 ARG A 39 3.636 -4.981 12.709 1.00 1.00 H new ATOM 0 HH21 ARG A 39 5.645 -2.238 11.735 1.00 1.00 H new ATOM 0 HH22 ARG A 39 5.512 -3.611 12.840 1.00 1.00 H new ATOM 538 N ASN A 40 1.920 -7.831 8.184 1.00 1.00 N ATOM 539 CA ASN A 40 1.178 -8.988 8.712 1.00 1.00 C ATOM 540 C ASN A 40 1.931 -9.636 9.871 1.00 1.00 C ATOM 541 O ASN A 40 1.300 -9.801 10.902 1.00 1.00 O ATOM 542 CB ASN A 40 1.030 -10.010 7.584 1.00 1.00 C ATOM 543 CG ASN A 40 1.502 -11.373 8.067 1.00 1.00 C ATOM 544 OD1 ASN A 40 0.937 -11.964 8.964 1.00 1.00 O ATOM 545 ND2 ASN A 40 2.540 -11.904 7.492 1.00 1.00 N ATOM 546 OXT ASN A 40 3.096 -9.931 9.659 1.00 1.00 O ATOM 0 H ASN A 40 2.924 -7.844 8.361 1.00 1.00 H new ATOM 0 HA ASN A 40 0.206 -8.656 9.076 1.00 1.00 H new ATOM 0 HB2 ASN A 40 -0.011 -10.066 7.265 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.613 -9.698 6.718 1.00 1.00 H new ATOM 0 HD21 ASN A 40 2.879 -12.817 7.795 1.00 1.00 H new ATOM 0 HD22 ASN A 40 3.015 -11.408 6.738 1.00 1.00 H new