USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 64:sc= -0.294 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.614 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.214 K(o=-1.3,f=-5.3) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.33 K(o=-1.3,f=-2.6!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.727 K(o=-1.3,f=-7.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.222 X(o=-0.22,f=-0.034) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.11 K(o=-1.1,f=-4.3!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0466 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -28:sc= 0.5 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.676 -8.381 -6.062 1.00 0.00 N ATOM 128 CA LEU A 12 -3.203 -7.397 -7.001 1.00 0.00 C ATOM 129 C LEU A 12 -2.414 -6.093 -6.922 1.00 0.00 C ATOM 130 O LEU A 12 -2.252 -5.393 -7.921 1.00 0.00 O ATOM 131 CB LEU A 12 -4.681 -7.130 -6.715 1.00 0.00 C ATOM 132 CG LEU A 12 -5.157 -7.441 -5.296 1.00 0.00 C ATOM 133 CD1 LEU A 12 -5.026 -8.928 -5.003 1.00 0.00 C ATOM 134 CD2 LEU A 12 -4.373 -6.624 -4.279 1.00 0.00 C ATOM 0 HA LEU A 12 -3.102 -7.802 -8.008 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.887 -6.080 -6.924 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.277 -7.717 -7.414 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.209 -7.167 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.369 -9.131 -3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.632 -9.493 -5.711 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.982 -9.227 -5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.725 -6.858 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.313 -6.866 -4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.518 -5.562 -4.476 1.00 0.00 H new ATOM 146 N PHE A 13 -1.924 -5.775 -5.729 1.00 0.00 N ATOM 147 CA PHE A 13 -1.151 -4.557 -5.519 1.00 0.00 C ATOM 148 C PHE A 13 0.103 -4.842 -4.699 1.00 0.00 C ATOM 149 O PHE A 13 0.022 -5.187 -3.519 1.00 0.00 O ATOM 150 CB PHE A 13 -2.006 -3.500 -4.815 1.00 0.00 C ATOM 151 CG PHE A 13 -3.439 -3.491 -5.265 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.755 -3.437 -6.613 1.00 0.00 C ATOM 153 CD2 PHE A 13 -4.469 -3.537 -4.340 1.00 0.00 C ATOM 154 CE1 PHE A 13 -5.073 -3.427 -7.029 1.00 0.00 C ATOM 155 CE2 PHE A 13 -5.789 -3.528 -4.750 1.00 0.00 C ATOM 156 CZ PHE A 13 -6.091 -3.475 -6.097 1.00 0.00 C ATOM 0 H PHE A 13 -2.049 -6.344 -4.892 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.846 -4.178 -6.494 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.972 -3.674 -3.740 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.572 -2.516 -4.992 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.963 -3.402 -7.346 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.238 -3.580 -3.286 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.307 -3.382 -8.082 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.583 -3.562 -4.019 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.121 -3.471 -6.421 1.00 0.00 H new ATOM 166 N LYS A 14 1.262 -4.697 -5.331 1.00 0.00 N ATOM 167 CA LYS A 14 2.535 -4.938 -4.662 1.00 0.00 C ATOM 168 C LYS A 14 3.513 -3.797 -4.925 1.00 0.00 C ATOM 169 O LYS A 14 3.470 -3.160 -5.978 1.00 0.00 O ATOM 170 CB LYS A 14 3.140 -6.262 -5.134 1.00 0.00 C ATOM 171 CG LYS A 14 3.727 -6.197 -6.534 1.00 0.00 C ATOM 172 CD LYS A 14 5.198 -5.816 -6.505 1.00 0.00 C ATOM 173 CE LYS A 14 6.057 -6.950 -5.969 1.00 0.00 C ATOM 174 NZ LYS A 14 6.526 -7.853 -7.057 1.00 0.00 N ATOM 0 H LYS A 14 1.346 -4.413 -6.307 1.00 0.00 H new ATOM 0 HA LYS A 14 2.349 -4.993 -3.589 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.920 -6.565 -4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.371 -7.034 -5.107 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.610 -7.164 -7.024 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.174 -5.470 -7.128 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.527 -5.553 -7.510 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.333 -4.931 -5.884 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.918 -6.536 -5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.486 -7.525 -5.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.108 -8.613 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.705 -8.268 -7.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.093 -7.310 -7.739 1.00 0.00 H new ATOM 188 N CYS A 15 4.394 -3.546 -3.963 1.00 0.00 N ATOM 189 CA CYS A 15 5.384 -2.483 -4.091 1.00 0.00 C ATOM 190 C CYS A 15 6.741 -3.049 -4.496 1.00 0.00 C ATOM 191 O CYS A 15 7.319 -3.871 -3.787 1.00 0.00 O ATOM 192 CB CYS A 15 5.512 -1.716 -2.773 1.00 0.00 C ATOM 193 SG CYS A 15 6.583 -0.245 -2.870 1.00 0.00 S ATOM 0 H CYS A 15 4.443 -4.064 -3.086 1.00 0.00 H new ATOM 0 HA CYS A 15 5.048 -1.800 -4.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.519 -1.408 -2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.905 -2.388 -2.010 1.00 0.00 H new ATOM 0 HG CYS A 15 6.063 0.617 -3.693 1.00 0.00 H new ATOM 198 N ASN A 16 7.244 -2.603 -5.643 1.00 0.00 N ATOM 199 CA ASN A 16 8.534 -3.065 -6.144 1.00 0.00 C ATOM 200 C ASN A 16 9.676 -2.272 -5.517 1.00 0.00 C ATOM 201 O ASN A 16 10.758 -2.163 -6.093 1.00 0.00 O ATOM 202 CB ASN A 16 8.587 -2.939 -7.668 1.00 0.00 C ATOM 203 CG ASN A 16 7.467 -3.700 -8.350 1.00 0.00 C ATOM 204 OD1 ASN A 16 6.376 -3.168 -8.558 1.00 0.00 O ATOM 205 ND2 ASN A 16 7.731 -4.953 -8.702 1.00 0.00 N ATOM 0 H ASN A 16 6.778 -1.922 -6.243 1.00 0.00 H new ATOM 0 HA ASN A 16 8.649 -4.113 -5.868 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.529 -1.886 -7.945 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.547 -3.311 -8.027 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.016 -5.514 -9.164 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.649 -5.354 -8.510 1.00 0.00 H new ATOM 212 N GLU A 17 9.428 -1.722 -4.332 1.00 0.00 N ATOM 213 CA GLU A 17 10.437 -0.940 -3.627 1.00 0.00 C ATOM 214 C GLU A 17 10.776 -1.575 -2.282 1.00 0.00 C ATOM 215 O GLU A 17 11.946 -1.716 -1.926 1.00 0.00 O ATOM 216 CB GLU A 17 9.947 0.494 -3.417 1.00 0.00 C ATOM 217 CG GLU A 17 9.263 1.089 -4.637 1.00 0.00 C ATOM 218 CD GLU A 17 9.417 2.595 -4.716 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.569 3.071 -4.789 1.00 0.00 O ATOM 220 OE2 GLU A 17 8.385 3.298 -4.706 1.00 0.00 O ATOM 0 H GLU A 17 8.538 -1.804 -3.841 1.00 0.00 H new ATOM 0 HA GLU A 17 11.339 -0.923 -4.239 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.253 0.512 -2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.795 1.122 -3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.678 0.637 -5.538 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.203 0.837 -4.614 1.00 0.00 H new ATOM 227 N CYS A 18 9.743 -1.956 -1.537 1.00 0.00 N ATOM 228 CA CYS A 18 9.929 -2.575 -0.230 1.00 0.00 C ATOM 229 C CYS A 18 9.161 -3.891 -0.137 1.00 0.00 C ATOM 230 O CYS A 18 8.905 -4.397 0.955 1.00 0.00 O ATOM 231 CB CYS A 18 9.471 -1.625 0.878 1.00 0.00 C ATOM 232 SG CYS A 18 7.701 -1.200 0.807 1.00 0.00 S ATOM 0 H CYS A 18 8.768 -1.847 -1.817 1.00 0.00 H new ATOM 0 HA CYS A 18 10.991 -2.785 -0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.686 -2.081 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.057 -0.708 0.821 1.00 0.00 H new ATOM 0 HG CYS A 18 7.372 -0.913 -0.418 1.00 0.00 H new ATOM 237 N LYS A 19 8.797 -4.440 -1.291 1.00 0.00 N ATOM 238 CA LYS A 19 8.060 -5.696 -1.342 1.00 0.00 C ATOM 239 C LYS A 19 6.922 -5.701 -0.327 1.00 0.00 C ATOM 240 O LYS A 19 6.826 -6.599 0.511 1.00 0.00 O ATOM 241 CB LYS A 19 9.000 -6.874 -1.076 1.00 0.00 C ATOM 242 CG LYS A 19 10.300 -6.804 -1.858 1.00 0.00 C ATOM 243 CD LYS A 19 10.049 -6.783 -3.356 1.00 0.00 C ATOM 244 CE LYS A 19 11.259 -7.280 -4.132 1.00 0.00 C ATOM 245 NZ LYS A 19 11.109 -7.060 -5.597 1.00 0.00 N ATOM 0 H LYS A 19 9.001 -4.034 -2.204 1.00 0.00 H new ATOM 0 HA LYS A 19 7.633 -5.797 -2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.228 -6.912 -0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.485 -7.802 -1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.852 -5.910 -1.568 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.925 -7.661 -1.605 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.185 -7.405 -3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.805 -5.768 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.153 -6.767 -3.778 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.403 -8.343 -3.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.955 -7.412 -6.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.270 -7.570 -5.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.997 -6.043 -5.786 1.00 0.00 H new ATOM 259 N LYS A 20 6.059 -4.694 -0.407 1.00 0.00 N ATOM 260 CA LYS A 20 4.925 -4.583 0.503 1.00 0.00 C ATOM 261 C LYS A 20 3.607 -4.619 -0.264 1.00 0.00 C ATOM 262 O LYS A 20 3.554 -4.275 -1.446 1.00 0.00 O ATOM 263 CB LYS A 20 5.020 -3.288 1.313 1.00 0.00 C ATOM 264 CG LYS A 20 4.073 -3.242 2.499 1.00 0.00 C ATOM 265 CD LYS A 20 4.672 -3.923 3.719 1.00 0.00 C ATOM 266 CE LYS A 20 5.625 -2.998 4.460 1.00 0.00 C ATOM 267 NZ LYS A 20 4.923 -2.193 5.497 1.00 0.00 N ATOM 0 H LYS A 20 6.123 -3.942 -1.093 1.00 0.00 H new ATOM 0 HA LYS A 20 4.953 -5.434 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.043 -3.167 1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.809 -2.443 0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.839 -2.205 2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.134 -3.728 2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.873 -4.238 4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.203 -4.824 3.411 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.412 -3.588 4.930 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.109 -2.330 3.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.607 -1.576 5.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.189 -1.611 5.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.482 -2.830 6.191 1.00 0.00 H new ATOM 281 N THR A 21 2.543 -5.036 0.415 1.00 0.00 N ATOM 282 CA THR A 21 1.225 -5.116 -0.201 1.00 0.00 C ATOM 283 C THR A 21 0.141 -4.630 0.753 1.00 0.00 C ATOM 284 O THR A 21 0.371 -4.497 1.955 1.00 0.00 O ATOM 285 CB THR A 21 0.898 -6.556 -0.641 1.00 0.00 C ATOM 286 OG1 THR A 21 1.178 -7.470 0.425 1.00 0.00 O ATOM 287 CG2 THR A 21 1.704 -6.942 -1.872 1.00 0.00 C ATOM 0 H THR A 21 2.569 -5.324 1.393 1.00 0.00 H new ATOM 0 HA THR A 21 1.247 -4.471 -1.079 1.00 0.00 H new ATOM 0 HB THR A 21 -0.162 -6.604 -0.891 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.966 -8.383 0.138 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.456 -7.963 -2.164 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.466 -6.263 -2.690 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.768 -6.878 -1.645 1.00 0.00 H new ATOM 295 N PHE A 22 -1.043 -4.366 0.210 1.00 0.00 N ATOM 296 CA PHE A 22 -2.164 -3.893 1.014 1.00 0.00 C ATOM 297 C PHE A 22 -3.488 -4.412 0.461 1.00 0.00 C ATOM 298 O PHE A 22 -3.744 -4.338 -0.742 1.00 0.00 O ATOM 299 CB PHE A 22 -2.181 -2.364 1.056 1.00 0.00 C ATOM 300 CG PHE A 22 -0.914 -1.765 1.597 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.176 -1.552 0.769 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.813 -1.416 2.934 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.343 -1.001 1.264 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.351 -0.865 3.435 1.00 0.00 C ATOM 305 CZ PHE A 22 1.431 -0.658 2.599 1.00 0.00 C ATOM 0 H PHE A 22 -1.251 -4.472 -0.783 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.038 -4.276 2.027 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.353 -1.983 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.020 -2.035 1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.113 -1.820 -0.275 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.654 -1.576 3.592 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.185 -0.839 0.608 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.416 -0.596 4.479 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.342 -0.229 2.988 1.00 0.00 H new ATOM 315 N THR A 23 -4.328 -4.939 1.346 1.00 0.00 N ATOM 316 CA THR A 23 -5.624 -5.472 0.948 1.00 0.00 C ATOM 317 C THR A 23 -6.213 -4.676 -0.211 1.00 0.00 C ATOM 318 O THR A 23 -6.828 -5.242 -1.115 1.00 0.00 O ATOM 319 CB THR A 23 -6.621 -5.462 2.122 1.00 0.00 C ATOM 320 OG1 THR A 23 -6.066 -6.162 3.241 1.00 0.00 O ATOM 321 CG2 THR A 23 -7.939 -6.105 1.718 1.00 0.00 C ATOM 0 H THR A 23 -4.133 -5.008 2.345 1.00 0.00 H new ATOM 0 HA THR A 23 -5.458 -6.502 0.631 1.00 0.00 H new ATOM 0 HB THR A 23 -6.811 -4.425 2.400 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.705 -6.150 3.984 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.627 -6.086 2.563 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.373 -5.553 0.885 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.763 -7.137 1.416 1.00 0.00 H new ATOM 329 N GLN A 24 -6.021 -3.361 -0.178 1.00 0.00 N ATOM 330 CA GLN A 24 -6.534 -2.488 -1.227 1.00 0.00 C ATOM 331 C GLN A 24 -5.394 -1.786 -1.957 1.00 0.00 C ATOM 332 O GLN A 24 -4.228 -1.922 -1.585 1.00 0.00 O ATOM 333 CB GLN A 24 -7.490 -1.452 -0.634 1.00 0.00 C ATOM 334 CG GLN A 24 -8.681 -2.064 0.085 1.00 0.00 C ATOM 335 CD GLN A 24 -9.444 -3.047 -0.782 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.613 -4.211 -0.420 1.00 0.00 O ATOM 337 NE2 GLN A 24 -9.912 -2.581 -1.934 1.00 0.00 N ATOM 0 H GLN A 24 -5.514 -2.877 0.563 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.076 -3.104 -1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.940 -0.820 0.064 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.852 -0.805 -1.433 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.335 -2.572 0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.355 -1.269 0.406 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.749 -1.609 -2.195 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.435 -3.196 -2.558 1.00 0.00 H new ATOM 346 N SER A 25 -5.738 -1.036 -2.999 1.00 0.00 N ATOM 347 CA SER A 25 -4.742 -0.315 -3.784 1.00 0.00 C ATOM 348 C SER A 25 -4.434 1.041 -3.158 1.00 0.00 C ATOM 349 O SER A 25 -3.272 1.410 -2.991 1.00 0.00 O ATOM 350 CB SER A 25 -5.234 -0.127 -5.221 1.00 0.00 C ATOM 351 OG SER A 25 -4.162 0.200 -6.088 1.00 0.00 O ATOM 0 H SER A 25 -6.698 -0.912 -3.319 1.00 0.00 H new ATOM 0 HA SER A 25 -3.826 -0.906 -3.795 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.719 -1.041 -5.565 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.984 0.663 -5.251 1.00 0.00 H new ATOM 0 HG SER A 25 -4.502 0.313 -7.000 1.00 0.00 H new ATOM 357 N SER A 26 -5.484 1.779 -2.814 1.00 0.00 N ATOM 358 CA SER A 26 -5.327 3.097 -2.209 1.00 0.00 C ATOM 359 C SER A 26 -4.202 3.091 -1.179 1.00 0.00 C ATOM 360 O SER A 26 -3.400 4.023 -1.114 1.00 0.00 O ATOM 361 CB SER A 26 -6.636 3.538 -1.550 1.00 0.00 C ATOM 362 OG SER A 26 -6.939 2.729 -0.427 1.00 0.00 O ATOM 0 H SER A 26 -6.453 1.487 -2.944 1.00 0.00 H new ATOM 0 HA SER A 26 -5.070 3.804 -2.998 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.558 4.580 -1.241 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.449 3.480 -2.274 1.00 0.00 H new ATOM 0 HG SER A 26 -7.779 3.032 -0.023 1.00 0.00 H new ATOM 368 N SER A 27 -4.150 2.035 -0.374 1.00 0.00 N ATOM 369 CA SER A 27 -3.127 1.908 0.657 1.00 0.00 C ATOM 370 C SER A 27 -1.731 1.923 0.041 1.00 0.00 C ATOM 371 O SER A 27 -0.813 2.552 0.570 1.00 0.00 O ATOM 372 CB SER A 27 -3.331 0.617 1.452 1.00 0.00 C ATOM 373 OG SER A 27 -4.576 0.627 2.129 1.00 0.00 O ATOM 0 H SER A 27 -4.805 1.254 -0.416 1.00 0.00 H new ATOM 0 HA SER A 27 -3.218 2.760 1.331 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.286 -0.239 0.779 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.522 0.498 2.173 1.00 0.00 H new ATOM 0 HG SER A 27 -4.684 -0.209 2.628 1.00 0.00 H new ATOM 379 N LEU A 28 -1.578 1.227 -1.080 1.00 0.00 N ATOM 380 CA LEU A 28 -0.295 1.159 -1.770 1.00 0.00 C ATOM 381 C LEU A 28 0.099 2.526 -2.323 1.00 0.00 C ATOM 382 O LEU A 28 1.224 2.986 -2.127 1.00 0.00 O ATOM 383 CB LEU A 28 -0.357 0.136 -2.905 1.00 0.00 C ATOM 384 CG LEU A 28 0.827 0.134 -3.873 1.00 0.00 C ATOM 385 CD1 LEU A 28 2.130 -0.096 -3.122 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.635 -0.925 -4.949 1.00 0.00 C ATOM 0 H LEU A 28 -2.327 0.701 -1.531 1.00 0.00 H new ATOM 0 HA LEU A 28 0.461 0.847 -1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.444 -0.858 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.268 0.313 -3.477 1.00 0.00 H new ATOM 0 HG LEU A 28 0.878 1.109 -4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.961 -0.094 -3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.273 0.699 -2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.090 -1.058 -2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.487 -0.912 -5.629 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.558 -1.907 -4.483 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.278 -0.715 -5.507 1.00 0.00 H new ATOM 398 N THR A 29 -0.836 3.171 -3.013 1.00 0.00 N ATOM 399 CA THR A 29 -0.588 4.485 -3.594 1.00 0.00 C ATOM 400 C THR A 29 -0.086 5.465 -2.540 1.00 0.00 C ATOM 401 O THR A 29 1.012 6.008 -2.655 1.00 0.00 O ATOM 402 CB THR A 29 -1.858 5.058 -4.250 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.311 4.182 -5.288 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.592 6.441 -4.826 1.00 0.00 C ATOM 0 H THR A 29 -1.773 2.805 -3.183 1.00 0.00 H new ATOM 0 HA THR A 29 0.178 4.354 -4.358 1.00 0.00 H new ATOM 0 HB THR A 29 -2.630 5.143 -3.485 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.120 4.553 -5.699 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.503 6.826 -5.284 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.275 7.113 -4.028 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.807 6.377 -5.579 1.00 0.00 H new ATOM 412 N VAL A 30 -0.899 5.688 -1.511 1.00 0.00 N ATOM 413 CA VAL A 30 -0.536 6.602 -0.435 1.00 0.00 C ATOM 414 C VAL A 30 0.771 6.182 0.227 1.00 0.00 C ATOM 415 O VAL A 30 1.474 7.004 0.816 1.00 0.00 O ATOM 416 CB VAL A 30 -1.641 6.674 0.636 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.759 5.348 1.372 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.366 7.811 1.609 1.00 0.00 C ATOM 0 H VAL A 30 -1.813 5.248 -1.401 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.411 7.587 -0.885 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.591 6.872 0.140 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.544 5.418 2.124 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.006 4.559 0.662 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.811 5.116 1.858 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.156 7.847 2.359 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.407 7.646 2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.337 8.756 1.066 1.00 0.00 H new ATOM 428 N HIS A 31 1.092 4.896 0.126 1.00 0.00 N ATOM 429 CA HIS A 31 2.317 4.365 0.714 1.00 0.00 C ATOM 430 C HIS A 31 3.502 4.564 -0.227 1.00 0.00 C ATOM 431 O HIS A 31 4.646 4.665 0.215 1.00 0.00 O ATOM 432 CB HIS A 31 2.151 2.880 1.037 1.00 0.00 C ATOM 433 CG HIS A 31 3.429 2.103 0.954 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.249 1.885 2.040 1.00 0.00 N ATOM 435 CD2 HIS A 31 4.024 1.488 -0.095 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.295 1.172 1.663 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.183 0.917 0.372 1.00 0.00 N ATOM 0 H HIS A 31 0.521 4.202 -0.357 1.00 0.00 H new ATOM 0 HA HIS A 31 2.513 4.910 1.637 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.738 2.779 2.041 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.426 2.446 0.349 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.075 2.222 2.987 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.656 1.453 -1.110 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.105 0.852 2.302 1.00 0.00 H new ATOM 445 N GLN A 32 3.219 4.618 -1.524 1.00 0.00 N ATOM 446 CA GLN A 32 4.262 4.803 -2.526 1.00 0.00 C ATOM 447 C GLN A 32 4.794 6.232 -2.501 1.00 0.00 C ATOM 448 O GLN A 32 5.998 6.458 -2.618 1.00 0.00 O ATOM 449 CB GLN A 32 3.724 4.471 -3.919 1.00 0.00 C ATOM 450 CG GLN A 32 4.795 3.990 -4.886 1.00 0.00 C ATOM 451 CD GLN A 32 5.003 2.490 -4.827 1.00 0.00 C ATOM 452 OE1 GLN A 32 6.113 2.014 -4.589 1.00 0.00 O ATOM 453 NE2 GLN A 32 3.932 1.735 -5.045 1.00 0.00 N ATOM 0 H GLN A 32 2.277 4.536 -1.906 1.00 0.00 H new ATOM 0 HA GLN A 32 5.082 4.125 -2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.956 3.703 -3.829 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.243 5.356 -4.334 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.517 4.275 -5.901 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.735 4.493 -4.660 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.031 2.172 -5.239 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.011 0.718 -5.019 1.00 0.00 H new ATOM 462 N ARG A 33 3.888 7.192 -2.347 1.00 0.00 N ATOM 463 CA ARG A 33 4.267 8.600 -2.307 1.00 0.00 C ATOM 464 C ARG A 33 5.483 8.811 -1.411 1.00 0.00 C ATOM 465 O ARG A 33 6.198 9.805 -1.541 1.00 0.00 O ATOM 466 CB ARG A 33 3.098 9.450 -1.807 1.00 0.00 C ATOM 467 CG ARG A 33 2.958 9.465 -0.294 1.00 0.00 C ATOM 468 CD ARG A 33 1.671 10.147 0.140 1.00 0.00 C ATOM 469 NE ARG A 33 1.827 11.595 0.246 1.00 0.00 N ATOM 470 CZ ARG A 33 2.559 12.189 1.182 1.00 0.00 C ATOM 471 NH1 ARG A 33 3.197 11.463 2.089 1.00 0.00 N ATOM 472 NH2 ARG A 33 2.653 13.513 1.212 1.00 0.00 N ATOM 0 H ARG A 33 2.887 7.021 -2.248 1.00 0.00 H new ATOM 0 HA ARG A 33 4.526 8.910 -3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.226 10.473 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.173 9.074 -2.245 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.975 8.443 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.811 9.982 0.146 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.881 9.919 -0.576 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.355 9.745 1.103 1.00 0.00 H new ATOM 0 HE ARG A 33 1.348 12.183 -0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.127 10.446 2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.758 11.922 2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.163 14.075 0.516 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.215 13.968 1.931 1.00 0.00 H new ATOM 486 N ILE A 34 5.712 7.869 -0.502 1.00 0.00 N ATOM 487 CA ILE A 34 6.842 7.952 0.416 1.00 0.00 C ATOM 488 C ILE A 34 8.159 7.695 -0.310 1.00 0.00 C ATOM 489 O ILE A 34 9.134 8.424 -0.125 1.00 0.00 O ATOM 490 CB ILE A 34 6.702 6.946 1.574 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.629 7.415 2.558 1.00 0.00 C ATOM 492 CG2 ILE A 34 8.036 6.766 2.282 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.243 6.904 2.230 1.00 0.00 C ATOM 0 H ILE A 34 5.130 7.040 -0.381 1.00 0.00 H new ATOM 0 HA ILE A 34 6.845 8.963 0.823 1.00 0.00 H new ATOM 0 HB ILE A 34 6.397 5.983 1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.900 7.088 3.562 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.612 8.505 2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.922 6.052 3.098 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.776 6.392 1.574 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.368 7.724 2.682 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.534 7.276 2.969 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.951 7.253 1.239 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.244 5.814 2.245 1.00 0.00 H new ATOM 505 N HIS A 35 8.179 6.655 -1.137 1.00 0.00 N ATOM 506 CA HIS A 35 9.376 6.303 -1.893 1.00 0.00 C ATOM 507 C HIS A 35 9.695 7.372 -2.933 1.00 0.00 C ATOM 508 O HIS A 35 10.861 7.679 -3.187 1.00 0.00 O ATOM 509 CB HIS A 35 9.193 4.948 -2.577 1.00 0.00 C ATOM 510 CG HIS A 35 8.722 3.868 -1.651 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.346 3.576 -0.457 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.679 3.011 -1.749 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.709 2.584 0.139 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.693 2.223 -0.624 1.00 0.00 N ATOM 0 H HIS A 35 7.381 6.041 -1.301 1.00 0.00 H new ATOM 0 HA HIS A 35 10.211 6.239 -1.195 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.476 5.055 -3.391 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.140 4.645 -3.024 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.968 2.957 -2.560 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.974 2.143 1.089 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.027 1.480 -0.412 1.00 0.00 H new ATOM 522 N THR A 36 8.653 7.936 -3.535 1.00 0.00 N ATOM 523 CA THR A 36 8.822 8.968 -4.549 1.00 0.00 C ATOM 524 C THR A 36 9.370 10.253 -3.940 1.00 0.00 C ATOM 525 O THR A 36 10.261 10.888 -4.502 1.00 0.00 O ATOM 526 CB THR A 36 7.492 9.279 -5.263 1.00 0.00 C ATOM 527 OG1 THR A 36 6.611 9.976 -4.375 1.00 0.00 O ATOM 528 CG2 THR A 36 6.826 7.999 -5.745 1.00 0.00 C ATOM 0 H THR A 36 7.682 7.695 -3.337 1.00 0.00 H new ATOM 0 HA THR A 36 9.535 8.581 -5.277 1.00 0.00 H new ATOM 0 HB THR A 36 7.706 9.907 -6.128 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.811 9.722 -3.450 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.889 8.243 -6.246 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.487 7.485 -6.443 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.624 7.351 -4.892 1.00 0.00 H new