USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 539 CYS SG : rot 90:sc= -0.344 USER MOD Set 1.2: A 544 CYS SG : rot -160:sc= 0 USER MOD Set 1.3: A 557 HIS : no HD1:sc= -3.19 K(o=-6.8,f=-20!) USER MOD Set 1.4: A 561 HIS : no HD1:sc= -3.24 K(o=-6.8,f=-13!) USER MOD Set 2.1: A 537 HIS : no HE2:sc= -2.18 K(o=-1.4,f=-7.9!) USER MOD Set 2.2: A 551 THR OG1 : rot -58:sc= 0.82 USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 540 HIS : no HD1:sc= -0.0306 K(o=-0.031,f=-0.78) USER MOD Single : A 542 GLN : amide:sc= -0.227 K(o=-0.23,f=-1.3!) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot 30:sc= -0.359 USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 552 SER OG : rot -92:sc= 0.0776 USER MOD Single : A 553 HIS : no HD1:sc= -0.0433 X(o=-0.043,f=-0.23) USER MOD Single : A 562 THR OG1 : rot 51:sc= 0.0432 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -5.816 -1.194 -5.861 1.00 0.00 N ATOM 120 CA GLN A 536 -6.034 -0.294 -4.735 1.00 0.00 C ATOM 121 C GLN A 536 -5.448 -0.877 -3.453 1.00 0.00 C ATOM 122 O GLN A 536 -5.775 -1.997 -3.062 1.00 0.00 O ATOM 123 CB GLN A 536 -7.529 -0.028 -4.550 1.00 0.00 C ATOM 124 CG GLN A 536 -8.100 0.961 -5.553 1.00 0.00 C ATOM 125 CD GLN A 536 -9.613 0.911 -5.625 1.00 0.00 C ATOM 126 OE1 GLN A 536 -10.193 -0.090 -6.046 1.00 0.00 O ATOM 127 NE2 GLN A 536 -10.261 1.994 -5.213 1.00 0.00 N ATOM 0 HA GLN A 536 -5.528 0.647 -4.950 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -8.070 -0.970 -4.633 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -7.700 0.350 -3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -7.786 1.969 -5.282 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -7.686 0.752 -6.539 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -9.739 2.801 -4.872 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -11.280 2.019 -5.238 1.00 0.00 H new ATOM 136 N HIS A 537 -4.579 -0.110 -2.803 1.00 0.00 N ATOM 137 CA HIS A 537 -3.946 -0.551 -1.565 1.00 0.00 C ATOM 138 C HIS A 537 -4.338 0.352 -0.400 1.00 0.00 C ATOM 139 O HIS A 537 -3.788 1.441 -0.233 1.00 0.00 O ATOM 140 CB HIS A 537 -2.425 -0.567 -1.723 1.00 0.00 C ATOM 141 CG HIS A 537 -1.919 -1.719 -2.535 1.00 0.00 C ATOM 142 ND1 HIS A 537 -2.585 -2.917 -2.666 1.00 0.00 N ATOM 143 CD2 HIS A 537 -0.784 -1.839 -3.270 1.00 0.00 C ATOM 144 CE1 HIS A 537 -1.852 -3.711 -3.457 1.00 0.00 C ATOM 145 NE2 HIS A 537 -0.749 -3.104 -3.851 1.00 0.00 N ATOM 0 H HIS A 537 -4.297 0.820 -3.113 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.293 -1.562 -1.350 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -2.107 0.364 -2.191 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -1.966 -0.600 -0.735 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -3.478 -3.157 -2.237 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -0.029 -1.075 -3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -2.128 -4.717 -3.736 1.00 0.00 H new ATOM 153 N ILE A 538 -5.290 -0.108 0.405 1.00 0.00 N ATOM 154 CA ILE A 538 -5.754 0.657 1.556 1.00 0.00 C ATOM 155 C ILE A 538 -4.747 0.590 2.700 1.00 0.00 C ATOM 156 O ILE A 538 -4.323 -0.492 3.103 1.00 0.00 O ATOM 157 CB ILE A 538 -7.117 0.146 2.059 1.00 0.00 C ATOM 158 CG1 ILE A 538 -8.092 -0.010 0.891 1.00 0.00 C ATOM 159 CG2 ILE A 538 -7.684 1.092 3.107 1.00 0.00 C ATOM 160 CD1 ILE A 538 -8.388 1.288 0.174 1.00 0.00 C ATOM 0 H ILE A 538 -5.755 -1.007 0.281 1.00 0.00 H new ATOM 0 HA ILE A 538 -5.861 1.691 1.227 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.973 -0.831 2.520 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.681 -0.724 0.178 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -9.026 -0.432 1.262 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -8.647 0.717 3.452 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -6.996 1.156 3.950 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -7.815 2.082 2.670 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -9.086 1.102 -0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -8.829 1.998 0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -7.463 1.701 -0.227 1.00 0.00 H new ATOM 172 N CYS A 539 -4.369 1.754 3.219 1.00 0.00 N ATOM 173 CA CYS A 539 -3.413 1.824 4.316 1.00 0.00 C ATOM 174 C CYS A 539 -4.075 1.451 5.638 1.00 0.00 C ATOM 175 O CYS A 539 -4.949 2.165 6.130 1.00 0.00 O ATOM 176 CB CYS A 539 -2.815 3.229 4.411 1.00 0.00 C ATOM 177 SG CYS A 539 -1.190 3.395 3.635 1.00 0.00 S ATOM 0 H CYS A 539 -4.710 2.660 2.897 1.00 0.00 H new ATOM 0 HA CYS A 539 -2.614 1.110 4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -3.502 3.936 3.946 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.734 3.507 5.462 1.00 0.00 H new ATOM 0 HG CYS A 539 -1.337 3.734 2.388 1.00 0.00 H new ATOM 182 N HIS A 540 -3.651 0.329 6.210 1.00 0.00 N ATOM 183 CA HIS A 540 -4.199 -0.137 7.477 1.00 0.00 C ATOM 184 C HIS A 540 -3.297 0.271 8.637 1.00 0.00 C ATOM 185 O HIS A 540 -3.182 -0.446 9.631 1.00 0.00 O ATOM 186 CB HIS A 540 -4.366 -1.658 7.456 1.00 0.00 C ATOM 187 CG HIS A 540 -3.106 -2.392 7.118 1.00 0.00 C ATOM 188 ND1 HIS A 540 -2.692 -2.654 5.831 1.00 0.00 N ATOM 189 CD2 HIS A 540 -2.159 -2.925 7.932 1.00 0.00 C ATOM 190 CE1 HIS A 540 -1.533 -3.322 5.900 1.00 0.00 C ATOM 191 NE2 HIS A 540 -1.166 -3.512 7.153 1.00 0.00 N ATOM 0 H HIS A 540 -2.929 -0.274 5.815 1.00 0.00 H new ATOM 0 HA HIS A 540 -5.176 0.326 7.617 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -4.720 -1.990 8.432 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -5.136 -1.921 6.731 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -2.174 -2.898 9.012 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -0.972 -3.661 5.042 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -0.328 -3.990 7.483 1.00 0.00 H new ATOM 199 N ILE A 541 -2.655 1.427 8.498 1.00 0.00 N ATOM 200 CA ILE A 541 -1.758 1.932 9.529 1.00 0.00 C ATOM 201 C ILE A 541 -2.100 3.371 9.902 1.00 0.00 C ATOM 202 O ILE A 541 -2.200 4.239 9.036 1.00 0.00 O ATOM 203 CB ILE A 541 -0.289 1.869 9.068 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.061 0.456 8.598 1.00 0.00 C ATOM 205 CG2 ILE A 541 0.639 2.306 10.190 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.061 0.427 7.462 1.00 0.00 C ATOM 0 H ILE A 541 -2.740 2.031 7.681 1.00 0.00 H new ATOM 0 HA ILE A 541 -1.888 1.294 10.403 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.158 2.553 8.229 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.463 -0.109 9.439 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -0.851 -0.049 8.281 1.00 0.00 H new ATOM 0 HG21 ILE A 541 1.673 2.256 9.848 1.00 0.00 H new ATOM 0 HG22 ILE A 541 0.402 3.330 10.480 1.00 0.00 H new ATOM 0 HG23 ILE A 541 0.508 1.646 11.048 1.00 0.00 H new ATOM 0 HD11 ILE A 541 1.262 -0.607 7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 541 0.654 0.964 6.605 1.00 0.00 H new ATOM 0 HD13 ILE A 541 1.988 0.903 7.781 1.00 0.00 H new ATOM 218 N GLN A 542 -2.272 3.614 11.198 1.00 0.00 N ATOM 219 CA GLN A 542 -2.598 4.948 11.693 1.00 0.00 C ATOM 220 C GLN A 542 -3.908 5.451 11.088 1.00 0.00 C ATOM 221 O GLN A 542 -4.970 5.329 11.699 1.00 0.00 O ATOM 222 CB GLN A 542 -1.459 5.923 11.382 1.00 0.00 C ATOM 223 CG GLN A 542 -0.611 6.274 12.594 1.00 0.00 C ATOM 224 CD GLN A 542 -0.164 7.723 12.592 1.00 0.00 C ATOM 225 OE1 GLN A 542 -0.883 8.606 12.125 1.00 0.00 O ATOM 226 NE2 GLN A 542 1.030 7.974 13.117 1.00 0.00 N ATOM 0 H GLN A 542 -2.191 2.904 11.925 1.00 0.00 H new ATOM 0 HA GLN A 542 -2.725 4.888 12.774 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -0.819 5.488 10.615 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.879 6.838 10.965 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -1.181 6.074 13.502 1.00 0.00 H new ATOM 0 HG3 GLN A 542 0.266 5.627 12.619 1.00 0.00 H new ATOM 0 HE21 GLN A 542 1.592 7.211 13.493 1.00 0.00 H new ATOM 0 HE22 GLN A 542 1.384 8.930 13.144 1.00 0.00 H new ATOM 235 N GLY A 543 -3.828 6.015 9.886 1.00 0.00 N ATOM 236 CA GLY A 543 -5.016 6.524 9.227 1.00 0.00 C ATOM 237 C GLY A 543 -4.732 7.055 7.836 1.00 0.00 C ATOM 238 O GLY A 543 -5.369 8.009 7.388 1.00 0.00 O ATOM 0 H GLY A 543 -2.963 6.128 9.358 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -5.760 5.730 9.163 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -5.450 7.319 9.833 1.00 0.00 H new ATOM 242 N CYS A 544 -3.776 6.438 7.147 1.00 0.00 N ATOM 243 CA CYS A 544 -3.418 6.858 5.798 1.00 0.00 C ATOM 244 C CYS A 544 -4.589 6.654 4.844 1.00 0.00 C ATOM 245 O CYS A 544 -5.711 6.381 5.272 1.00 0.00 O ATOM 246 CB CYS A 544 -2.197 6.078 5.306 1.00 0.00 C ATOM 247 SG CYS A 544 -0.692 7.070 5.173 1.00 0.00 S ATOM 0 H CYS A 544 -3.237 5.647 7.501 1.00 0.00 H new ATOM 0 HA CYS A 544 -3.172 7.920 5.823 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -2.012 5.246 5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.423 5.648 4.330 1.00 0.00 H new ATOM 0 HG CYS A 544 0.150 6.477 4.379 1.00 0.00 H new ATOM 252 N GLY A 545 -4.323 6.785 3.549 1.00 0.00 N ATOM 253 CA GLY A 545 -5.368 6.609 2.560 1.00 0.00 C ATOM 254 C GLY A 545 -4.968 7.124 1.192 1.00 0.00 C ATOM 255 O GLY A 545 -5.741 7.819 0.533 1.00 0.00 O ATOM 0 H GLY A 545 -3.404 7.010 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.619 5.551 2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.268 7.128 2.891 1.00 0.00 H new ATOM 259 N LYS A 546 -3.757 6.783 0.764 1.00 0.00 N ATOM 260 CA LYS A 546 -3.257 7.218 -0.536 1.00 0.00 C ATOM 261 C LYS A 546 -3.708 6.266 -1.639 1.00 0.00 C ATOM 262 O LYS A 546 -3.998 6.689 -2.758 1.00 0.00 O ATOM 263 CB LYS A 546 -1.730 7.311 -0.521 1.00 0.00 C ATOM 264 CG LYS A 546 -1.045 6.084 0.062 1.00 0.00 C ATOM 265 CD LYS A 546 -0.276 6.422 1.330 1.00 0.00 C ATOM 266 CE LYS A 546 1.117 6.946 1.016 1.00 0.00 C ATOM 267 NZ LYS A 546 1.387 8.244 1.692 1.00 0.00 N ATOM 0 H LYS A 546 -3.104 6.208 1.297 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.670 8.206 -0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -1.375 7.464 -1.540 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.435 8.188 0.055 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.791 5.320 0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.363 5.662 -0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.826 7.169 1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 546 -0.199 5.534 1.957 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.860 6.212 1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 546 1.224 7.069 -0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.346 8.567 1.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.694 8.951 1.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.310 8.122 2.722 1.00 0.00 H new ATOM 281 N VAL A 547 -3.770 4.978 -1.313 1.00 0.00 N ATOM 282 CA VAL A 547 -4.191 3.962 -2.269 1.00 0.00 C ATOM 283 C VAL A 547 -3.436 4.093 -3.591 1.00 0.00 C ATOM 284 O VAL A 547 -3.812 4.884 -4.456 1.00 0.00 O ATOM 285 CB VAL A 547 -5.707 4.051 -2.530 1.00 0.00 C ATOM 286 CG1 VAL A 547 -6.134 3.077 -3.620 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.483 3.797 -1.247 1.00 0.00 C ATOM 0 H VAL A 547 -3.533 4.614 -0.390 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.959 2.991 -1.832 1.00 0.00 H new ATOM 0 HB VAL A 547 -5.932 5.059 -2.877 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -7.208 3.162 -3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -5.607 3.312 -4.545 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.893 2.059 -3.313 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -7.552 3.864 -1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.246 2.802 -0.870 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.208 4.543 -0.501 1.00 0.00 H new ATOM 297 N TYR A 548 -2.372 3.311 -3.738 1.00 0.00 N ATOM 298 CA TYR A 548 -1.566 3.336 -4.953 1.00 0.00 C ATOM 299 C TYR A 548 -1.821 2.092 -5.798 1.00 0.00 C ATOM 300 O TYR A 548 -2.226 1.051 -5.281 1.00 0.00 O ATOM 301 CB TYR A 548 -0.078 3.434 -4.606 1.00 0.00 C ATOM 302 CG TYR A 548 0.307 4.729 -3.926 1.00 0.00 C ATOM 303 CD1 TYR A 548 -0.270 5.936 -4.303 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.250 4.744 -2.905 1.00 0.00 C ATOM 305 CE1 TYR A 548 0.083 7.120 -3.683 1.00 0.00 C ATOM 306 CE2 TYR A 548 1.607 5.924 -2.280 1.00 0.00 C ATOM 307 CZ TYR A 548 1.021 7.108 -2.672 1.00 0.00 C ATOM 308 OH TYR A 548 1.373 8.285 -2.052 1.00 0.00 O ATOM 0 H TYR A 548 -2.048 2.652 -3.031 1.00 0.00 H new ATOM 0 HA TYR A 548 -1.854 4.214 -5.531 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.190 2.600 -3.957 1.00 0.00 H new ATOM 0 HB3 TYR A 548 0.506 3.327 -5.520 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -1.006 5.949 -5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.712 3.818 -2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -0.373 8.050 -3.989 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.342 5.918 -1.488 1.00 0.00 H new ATOM 0 HH TYR A 548 0.611 8.902 -2.064 1.00 0.00 H new ATOM 318 N GLY A 549 -1.583 2.207 -7.101 1.00 0.00 N ATOM 319 CA GLY A 549 -1.795 1.084 -7.995 1.00 0.00 C ATOM 320 C GLY A 549 -0.538 0.262 -8.211 1.00 0.00 C ATOM 321 O GLY A 549 -0.391 -0.398 -9.239 1.00 0.00 O ATOM 0 H GLY A 549 -1.247 3.057 -7.553 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -2.577 0.444 -7.588 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -2.153 1.453 -8.956 1.00 0.00 H new ATOM 325 N LYS A 550 0.370 0.300 -7.240 1.00 0.00 N ATOM 326 CA LYS A 550 1.618 -0.449 -7.332 1.00 0.00 C ATOM 327 C LYS A 550 2.017 -1.008 -5.970 1.00 0.00 C ATOM 328 O LYS A 550 2.346 -0.257 -5.052 1.00 0.00 O ATOM 329 CB LYS A 550 2.734 0.444 -7.877 1.00 0.00 C ATOM 330 CG LYS A 550 2.479 0.943 -9.291 1.00 0.00 C ATOM 331 CD LYS A 550 2.156 2.428 -9.312 1.00 0.00 C ATOM 332 CE LYS A 550 1.869 2.916 -10.723 1.00 0.00 C ATOM 333 NZ LYS A 550 0.941 4.081 -10.731 1.00 0.00 N ATOM 0 H LYS A 550 0.265 0.841 -6.382 1.00 0.00 H new ATOM 0 HA LYS A 550 1.463 -1.283 -8.016 1.00 0.00 H new ATOM 0 HB2 LYS A 550 2.858 1.301 -7.215 1.00 0.00 H new ATOM 0 HB3 LYS A 550 3.672 -0.110 -7.860 1.00 0.00 H new ATOM 0 HG2 LYS A 550 3.357 0.753 -9.908 1.00 0.00 H new ATOM 0 HG3 LYS A 550 1.653 0.384 -9.731 1.00 0.00 H new ATOM 0 HD2 LYS A 550 1.292 2.623 -8.676 1.00 0.00 H new ATOM 0 HD3 LYS A 550 2.992 2.989 -8.895 1.00 0.00 H new ATOM 0 HE2 LYS A 550 2.805 3.194 -11.208 1.00 0.00 H new ATOM 0 HE3 LYS A 550 1.436 2.104 -11.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 0.771 4.383 -11.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 0.039 3.809 -10.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 1.364 4.866 -10.196 1.00 0.00 H new ATOM 347 N THR A 551 1.986 -2.331 -5.846 1.00 0.00 N ATOM 348 CA THR A 551 2.345 -2.991 -4.596 1.00 0.00 C ATOM 349 C THR A 551 3.803 -2.725 -4.240 1.00 0.00 C ATOM 350 O THR A 551 4.148 -2.573 -3.068 1.00 0.00 O ATOM 351 CB THR A 551 2.099 -4.497 -4.702 1.00 0.00 C ATOM 352 OG1 THR A 551 1.014 -4.769 -5.571 1.00 0.00 O ATOM 353 CG2 THR A 551 1.795 -5.150 -3.371 1.00 0.00 C ATOM 0 H THR A 551 1.716 -2.967 -6.596 1.00 0.00 H new ATOM 0 HA THR A 551 1.717 -2.582 -3.804 1.00 0.00 H new ATOM 0 HB THR A 551 3.029 -4.914 -5.089 1.00 0.00 H new ATOM 0 HG1 THR A 551 0.209 -4.317 -5.241 1.00 0.00 H new ATOM 0 HG21 THR A 551 1.631 -6.217 -3.518 1.00 0.00 H new ATOM 0 HG22 THR A 551 2.635 -5.002 -2.693 1.00 0.00 H new ATOM 0 HG23 THR A 551 0.899 -4.701 -2.942 1.00 0.00 H new ATOM 361 N SER A 552 4.656 -2.666 -5.258 1.00 0.00 N ATOM 362 CA SER A 552 6.078 -2.414 -5.050 1.00 0.00 C ATOM 363 C SER A 552 6.289 -1.107 -4.294 1.00 0.00 C ATOM 364 O SER A 552 7.256 -0.960 -3.548 1.00 0.00 O ATOM 365 CB SER A 552 6.813 -2.368 -6.391 1.00 0.00 C ATOM 366 OG SER A 552 5.955 -1.928 -7.429 1.00 0.00 O ATOM 0 H SER A 552 4.388 -2.789 -6.234 1.00 0.00 H new ATOM 0 HA SER A 552 6.484 -3.230 -4.453 1.00 0.00 H new ATOM 0 HB2 SER A 552 7.671 -1.699 -6.316 1.00 0.00 H new ATOM 0 HB3 SER A 552 7.201 -3.358 -6.631 1.00 0.00 H new ATOM 0 HG SER A 552 5.535 -2.703 -7.857 1.00 0.00 H new ATOM 372 N HIS A 553 5.375 -0.163 -4.488 1.00 0.00 N ATOM 373 CA HIS A 553 5.458 1.128 -3.818 1.00 0.00 C ATOM 374 C HIS A 553 5.039 1.001 -2.357 1.00 0.00 C ATOM 375 O HIS A 553 5.488 1.764 -1.502 1.00 0.00 O ATOM 376 CB HIS A 553 4.575 2.156 -4.528 1.00 0.00 C ATOM 377 CG HIS A 553 5.316 2.994 -5.523 1.00 0.00 C ATOM 378 ND1 HIS A 553 6.455 2.580 -6.177 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.060 4.248 -5.975 1.00 0.00 C ATOM 380 CE1 HIS A 553 6.848 3.573 -6.987 1.00 0.00 C ATOM 381 NE2 HIS A 553 6.035 4.608 -6.901 1.00 0.00 N ATOM 0 H HIS A 553 4.569 -0.268 -5.104 1.00 0.00 H new ATOM 0 HA HIS A 553 6.493 1.467 -3.857 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.763 1.636 -5.036 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.120 2.808 -3.783 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.232 4.868 -5.665 1.00 0.00 H new ATOM 0 HE1 HIS A 553 7.717 3.531 -7.627 1.00 0.00 H new ATOM 0 HE2 HIS A 553 6.106 5.490 -7.408 1.00 0.00 H new ATOM 389 N LEU A 554 4.176 0.029 -2.079 1.00 0.00 N ATOM 390 CA LEU A 554 3.697 -0.202 -0.722 1.00 0.00 C ATOM 391 C LEU A 554 4.851 -0.577 0.202 1.00 0.00 C ATOM 392 O LEU A 554 4.879 -0.183 1.368 1.00 0.00 O ATOM 393 CB LEU A 554 2.637 -1.306 -0.712 1.00 0.00 C ATOM 394 CG LEU A 554 1.380 -0.986 0.097 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.552 0.080 -0.603 1.00 0.00 C ATOM 396 CD2 LEU A 554 0.555 -2.244 0.321 1.00 0.00 C ATOM 0 H LEU A 554 3.794 -0.611 -2.776 1.00 0.00 H new ATOM 0 HA LEU A 554 3.248 0.722 -0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 554 2.345 -1.518 -1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 554 3.085 -2.216 -0.314 1.00 0.00 H new ATOM 0 HG LEU A 554 1.685 -0.599 1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -0.339 0.295 -0.013 1.00 0.00 H new ATOM 0 HD12 LEU A 554 1.144 0.989 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 554 0.256 -0.278 -1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -0.336 -1.997 0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 554 0.259 -2.661 -0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 554 1.150 -2.977 0.867 1.00 0.00 H new ATOM 408 N ARG A 555 5.802 -1.341 -0.327 1.00 0.00 N ATOM 409 CA ARG A 555 6.956 -1.769 0.452 1.00 0.00 C ATOM 410 C ARG A 555 7.780 -0.564 0.903 1.00 0.00 C ATOM 411 O ARG A 555 8.164 -0.463 2.069 1.00 0.00 O ATOM 412 CB ARG A 555 7.816 -2.749 -0.361 1.00 0.00 C ATOM 413 CG ARG A 555 8.946 -2.097 -1.147 1.00 0.00 C ATOM 414 CD ARG A 555 9.684 -3.113 -2.003 1.00 0.00 C ATOM 415 NE ARG A 555 10.509 -2.473 -3.025 1.00 0.00 N ATOM 416 CZ ARG A 555 11.701 -1.932 -2.784 1.00 0.00 C ATOM 417 NH1 ARG A 555 12.211 -1.951 -1.559 1.00 0.00 N ATOM 418 NH2 ARG A 555 12.387 -1.372 -3.772 1.00 0.00 N ATOM 0 H ARG A 555 5.795 -1.675 -1.291 1.00 0.00 H new ATOM 0 HA ARG A 555 6.600 -2.285 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 555 8.242 -3.488 0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 555 7.172 -3.288 -1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 555 8.542 -1.309 -1.782 1.00 0.00 H new ATOM 0 HG3 ARG A 555 9.645 -1.624 -0.457 1.00 0.00 H new ATOM 0 HD2 ARG A 555 10.313 -3.734 -1.366 1.00 0.00 H new ATOM 0 HD3 ARG A 555 8.963 -3.775 -2.482 1.00 0.00 H new ATOM 0 HE ARG A 555 10.150 -2.439 -3.979 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.689 -2.382 -0.796 1.00 0.00 H new ATOM 0 HH12 ARG A 555 13.125 -1.535 -1.381 1.00 0.00 H new ATOM 0 HH21 ARG A 555 12.001 -1.356 -4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.300 -0.957 -3.588 1.00 0.00 H new ATOM 432 N ALA A 556 8.040 0.351 -0.026 1.00 0.00 N ATOM 433 CA ALA A 556 8.807 1.550 0.278 1.00 0.00 C ATOM 434 C ALA A 556 8.021 2.467 1.206 1.00 0.00 C ATOM 435 O ALA A 556 8.595 3.165 2.040 1.00 0.00 O ATOM 436 CB ALA A 556 9.179 2.281 -1.004 1.00 0.00 C ATOM 0 H ALA A 556 7.730 0.283 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 556 9.725 1.253 0.786 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.752 3.175 -0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.780 1.626 -1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.272 2.566 -1.537 1.00 0.00 H new ATOM 442 N HIS A 557 6.702 2.454 1.055 1.00 0.00 N ATOM 443 CA HIS A 557 5.830 3.275 1.880 1.00 0.00 C ATOM 444 C HIS A 557 5.693 2.672 3.276 1.00 0.00 C ATOM 445 O HIS A 557 5.511 3.390 4.259 1.00 0.00 O ATOM 446 CB HIS A 557 4.454 3.408 1.220 1.00 0.00 C ATOM 447 CG HIS A 557 3.418 4.037 2.100 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.674 5.075 2.968 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.099 3.752 2.237 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.529 5.379 3.593 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.543 4.605 3.185 1.00 0.00 N ATOM 0 H HIS A 557 6.214 1.882 0.366 1.00 0.00 H new ATOM 0 HA HIS A 557 6.272 4.267 1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.554 4.001 0.311 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.109 2.419 0.919 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.565 2.985 1.696 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.427 6.157 4.335 1.00 0.00 H new ATOM 0 HE2 HIS A 557 0.573 4.627 3.499 1.00 0.00 H new ATOM 459 N LEU A 558 5.782 1.348 3.352 1.00 0.00 N ATOM 460 CA LEU A 558 5.669 0.642 4.622 1.00 0.00 C ATOM 461 C LEU A 558 6.806 1.026 5.564 1.00 0.00 C ATOM 462 O LEU A 558 6.614 1.128 6.775 1.00 0.00 O ATOM 463 CB LEU A 558 5.675 -0.872 4.387 1.00 0.00 C ATOM 464 CG LEU A 558 4.634 -1.657 5.186 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.825 -1.432 6.677 1.00 0.00 C ATOM 466 CD2 LEU A 558 3.228 -1.261 4.759 1.00 0.00 C ATOM 0 H LEU A 558 5.933 0.741 2.546 1.00 0.00 H new ATOM 0 HA LEU A 558 4.726 0.930 5.087 1.00 0.00 H new ATOM 0 HB2 LEU A 558 5.513 -1.060 3.326 1.00 0.00 H new ATOM 0 HB3 LEU A 558 6.665 -1.258 4.631 1.00 0.00 H new ATOM 0 HG LEU A 558 4.769 -2.719 4.981 1.00 0.00 H new ATOM 0 HD11 LEU A 558 4.075 -1.998 7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 558 5.821 -1.765 6.971 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.716 -0.371 6.902 1.00 0.00 H new ATOM 0 HD21 LEU A 558 2.499 -1.829 5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 558 3.081 -0.195 4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 558 3.096 -1.475 3.698 1.00 0.00 H new ATOM 478 N ARG A 559 7.992 1.237 4.999 1.00 0.00 N ATOM 479 CA ARG A 559 9.159 1.608 5.791 1.00 0.00 C ATOM 480 C ARG A 559 8.913 2.908 6.552 1.00 0.00 C ATOM 481 O ARG A 559 9.462 3.121 7.632 1.00 0.00 O ATOM 482 CB ARG A 559 10.393 1.742 4.890 1.00 0.00 C ATOM 483 CG ARG A 559 10.397 2.997 4.030 1.00 0.00 C ATOM 484 CD ARG A 559 11.473 3.976 4.470 1.00 0.00 C ATOM 485 NE ARG A 559 12.041 4.708 3.341 1.00 0.00 N ATOM 486 CZ ARG A 559 13.127 5.474 3.424 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.764 5.611 4.580 1.00 0.00 N ATOM 488 NH2 ARG A 559 13.577 6.104 2.348 1.00 0.00 N ATOM 0 H ARG A 559 8.169 1.157 3.998 1.00 0.00 H new ATOM 0 HA ARG A 559 9.340 0.818 6.520 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.287 1.738 5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.453 0.869 4.241 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.558 2.723 2.987 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.421 3.479 4.086 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.050 4.682 5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.266 3.435 4.987 1.00 0.00 H new ATOM 0 HE ARG A 559 11.578 4.628 2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.422 5.128 5.411 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.595 6.199 4.638 1.00 0.00 H new ATOM 0 HH21 ARG A 559 13.091 6.002 1.457 1.00 0.00 H new ATOM 0 HH22 ARG A 559 14.409 6.691 2.411 1.00 0.00 H new ATOM 502 N TRP A 560 8.081 3.774 5.981 1.00 0.00 N ATOM 503 CA TRP A 560 7.761 5.052 6.606 1.00 0.00 C ATOM 504 C TRP A 560 6.854 4.851 7.816 1.00 0.00 C ATOM 505 O TRP A 560 7.026 5.500 8.848 1.00 0.00 O ATOM 506 CB TRP A 560 7.085 5.983 5.595 1.00 0.00 C ATOM 507 CG TRP A 560 8.004 7.035 5.053 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.416 8.170 5.690 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.623 7.051 3.761 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.255 8.890 4.874 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.397 8.224 3.685 1.00 0.00 C ATOM 512 CE3 TRP A 560 8.600 6.186 2.663 1.00 0.00 C ATOM 513 CZ2 TRP A 560 10.140 8.554 2.553 1.00 0.00 C ATOM 514 CZ3 TRP A 560 9.337 6.515 1.541 1.00 0.00 C ATOM 515 CH2 TRP A 560 10.098 7.690 1.494 1.00 0.00 C ATOM 0 H TRP A 560 7.617 3.614 5.087 1.00 0.00 H new ATOM 0 HA TRP A 560 8.692 5.508 6.943 1.00 0.00 H new ATOM 0 HB2 TRP A 560 6.696 5.389 4.768 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.231 6.466 6.070 1.00 0.00 H new ATOM 0 HD1 TRP A 560 8.125 8.460 6.689 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.700 9.776 5.114 1.00 0.00 H new ATOM 0 HE3 TRP A 560 8.017 5.277 2.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.728 9.459 2.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 9.326 5.855 0.686 1.00 0.00 H new ATOM 0 HH2 TRP A 560 10.663 7.918 0.603 1.00 0.00 H new ATOM 526 N HIS A 561 5.888 3.949 7.681 1.00 0.00 N ATOM 527 CA HIS A 561 4.953 3.661 8.761 1.00 0.00 C ATOM 528 C HIS A 561 5.670 3.028 9.949 1.00 0.00 C ATOM 529 O HIS A 561 5.453 3.417 11.097 1.00 0.00 O ATOM 530 CB HIS A 561 3.844 2.730 8.268 1.00 0.00 C ATOM 531 CG HIS A 561 2.713 3.447 7.598 1.00 0.00 C ATOM 532 ND1 HIS A 561 1.796 4.229 8.264 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.359 3.487 6.288 1.00 0.00 C ATOM 534 CE1 HIS A 561 0.931 4.709 7.359 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.229 4.289 6.145 1.00 0.00 N ATOM 0 H HIS A 561 5.732 3.404 6.833 1.00 0.00 H new ATOM 0 HA HIS A 561 4.512 4.603 9.086 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.270 2.009 7.570 1.00 0.00 H new ATOM 0 HB3 HIS A 561 3.454 2.164 9.114 1.00 0.00 H new ATOM 0 HD2 HIS A 561 2.872 2.978 5.485 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.098 5.356 7.594 1.00 0.00 H new ATOM 0 HE2 HIS A 561 0.734 4.506 5.280 1.00 0.00 H new ATOM 543 N THR A 562 6.525 2.051 9.666 1.00 0.00 N ATOM 544 CA THR A 562 7.273 1.363 10.712 1.00 0.00 C ATOM 545 C THR A 562 8.538 2.136 11.074 1.00 0.00 C ATOM 546 O THR A 562 9.581 1.970 10.443 1.00 0.00 O ATOM 547 CB THR A 562 7.638 -0.052 10.261 1.00 0.00 C ATOM 548 OG1 THR A 562 8.012 -0.063 8.895 1.00 0.00 O ATOM 549 CG2 THR A 562 6.510 -1.045 10.436 1.00 0.00 C ATOM 0 H THR A 562 6.717 1.718 8.721 1.00 0.00 H new ATOM 0 HA THR A 562 6.640 1.302 11.597 1.00 0.00 H new ATOM 0 HB THR A 562 8.468 -0.353 10.900 1.00 0.00 H new ATOM 0 HG1 THR A 562 8.689 0.627 8.736 1.00 0.00 H new ATOM 0 HG21 THR A 562 6.835 -2.029 10.097 1.00 0.00 H new ATOM 0 HG22 THR A 562 6.232 -1.098 11.489 1.00 0.00 H new ATOM 0 HG23 THR A 562 5.649 -0.725 9.849 1.00 0.00 H new