USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 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 537 HIS : no HE2:sc= 0.307 K(o=1.6,f=-8.4!) USER MOD Set 1.2: A 551 THR OG1 : rot -46:sc= 1.27 USER MOD Set 2.1: A 539 CYS SG : rot -152:sc= 1.69 USER MOD Set 2.2: A 544 CYS SG : rot 138:sc= -0.0451 USER MOD Set 2.3: A 548 TYR OH : rot -21:sc= 1 USER MOD Set 2.4: A 557 HIS : no HD1:sc= -0.442 K(o=0.22,f=-8.7!) USER MOD Set 2.5: A 561 HIS : no HE2:sc= -1.98 K(o=0.22,f=-5.7!) USER MOD Single : A 536 GLN : amide:sc= -0.206 X(o=-0.21,f=-0.0026) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 552 SER OG : rot 180:sc= 0.00894 USER MOD Single : A 553 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.31) USER MOD Single : A 562 THR OG1 : rot 4:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -4.128 -1.881 -7.830 1.00 0.00 N ATOM 120 CA GLN A 536 -4.299 -0.811 -6.852 1.00 0.00 C ATOM 121 C GLN A 536 -3.941 -1.292 -5.449 1.00 0.00 C ATOM 122 O GLN A 536 -4.468 -2.297 -4.972 1.00 0.00 O ATOM 123 CB GLN A 536 -5.739 -0.294 -6.875 1.00 0.00 C ATOM 124 CG GLN A 536 -6.170 0.246 -8.229 1.00 0.00 C ATOM 125 CD GLN A 536 -7.451 1.053 -8.154 1.00 0.00 C ATOM 126 OE1 GLN A 536 -8.414 0.778 -8.870 1.00 0.00 O ATOM 127 NE2 GLN A 536 -7.468 2.058 -7.286 1.00 0.00 N ATOM 0 HA GLN A 536 -3.625 0.002 -7.120 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.411 -1.102 -6.585 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.846 0.493 -6.129 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -5.375 0.870 -8.637 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -6.309 -0.585 -8.920 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -6.647 2.250 -6.712 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -8.302 2.638 -7.193 1.00 0.00 H new ATOM 136 N HIS A 537 -3.040 -0.568 -4.792 1.00 0.00 N ATOM 137 CA HIS A 537 -2.610 -0.920 -3.444 1.00 0.00 C ATOM 138 C HIS A 537 -2.887 0.220 -2.469 1.00 0.00 C ATOM 139 O HIS A 537 -2.232 1.261 -2.513 1.00 0.00 O ATOM 140 CB HIS A 537 -1.120 -1.264 -3.434 1.00 0.00 C ATOM 141 CG HIS A 537 -0.752 -2.355 -4.390 1.00 0.00 C ATOM 142 ND1 HIS A 537 -1.646 -3.282 -4.878 1.00 0.00 N ATOM 143 CD2 HIS A 537 0.446 -2.659 -4.953 1.00 0.00 C ATOM 144 CE1 HIS A 537 -0.979 -4.102 -5.702 1.00 0.00 C ATOM 145 NE2 HIS A 537 0.294 -3.766 -5.782 1.00 0.00 N ATOM 0 H HIS A 537 -2.593 0.267 -5.172 1.00 0.00 H new ATOM 0 HA HIS A 537 -3.179 -1.793 -3.125 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.547 -0.369 -3.678 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.831 -1.562 -2.426 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -2.639 -3.335 -4.652 1.00 0.00 H new ATOM 0 HD2 HIS A 537 1.370 -2.126 -4.784 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -1.426 -4.930 -6.232 1.00 0.00 H new ATOM 153 N ILE A 538 -3.863 0.016 -1.589 1.00 0.00 N ATOM 154 CA ILE A 538 -4.227 1.027 -0.604 1.00 0.00 C ATOM 155 C ILE A 538 -3.665 0.680 0.771 1.00 0.00 C ATOM 156 O ILE A 538 -3.638 -0.486 1.166 1.00 0.00 O ATOM 157 CB ILE A 538 -5.757 1.182 -0.496 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.375 1.372 -1.883 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.110 2.353 0.409 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.788 0.841 -1.993 1.00 0.00 C ATOM 0 H ILE A 538 -4.415 -0.840 -1.539 1.00 0.00 H new ATOM 0 HA ILE A 538 -3.797 1.969 -0.944 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.166 0.272 -0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -6.374 2.434 -2.130 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.749 0.872 -2.622 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.194 2.448 0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.700 2.180 1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.689 3.270 -0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.162 1.010 -3.003 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -7.793 -0.228 -1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -8.428 1.358 -1.278 1.00 0.00 H new ATOM 172 N CYS A 539 -3.218 1.700 1.497 1.00 0.00 N ATOM 173 CA CYS A 539 -2.658 1.503 2.829 1.00 0.00 C ATOM 174 C CYS A 539 -3.690 0.880 3.764 1.00 0.00 C ATOM 175 O CYS A 539 -4.763 1.443 3.984 1.00 0.00 O ATOM 176 CB CYS A 539 -2.168 2.837 3.398 1.00 0.00 C ATOM 177 SG CYS A 539 -0.375 3.055 3.325 1.00 0.00 S ATOM 0 H CYS A 539 -3.233 2.671 1.185 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.812 0.820 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.645 3.650 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.491 2.918 4.436 1.00 0.00 H new ATOM 0 HG CYS A 539 0.005 3.851 4.280 1.00 0.00 H new ATOM 182 N HIS A 540 -3.360 -0.286 4.310 1.00 0.00 N ATOM 183 CA HIS A 540 -4.260 -0.986 5.219 1.00 0.00 C ATOM 184 C HIS A 540 -3.903 -0.694 6.673 1.00 0.00 C ATOM 185 O HIS A 540 -4.054 -1.551 7.544 1.00 0.00 O ATOM 186 CB HIS A 540 -4.208 -2.493 4.961 1.00 0.00 C ATOM 187 CG HIS A 540 -5.212 -2.961 3.954 1.00 0.00 C ATOM 188 ND1 HIS A 540 -4.963 -3.044 2.602 1.00 0.00 N ATOM 189 CD2 HIS A 540 -6.493 -3.379 4.125 1.00 0.00 C ATOM 190 CE1 HIS A 540 -6.074 -3.497 2.006 1.00 0.00 C ATOM 191 NE2 HIS A 540 -7.032 -3.717 2.887 1.00 0.00 N ATOM 0 H HIS A 540 -2.476 -0.766 4.139 1.00 0.00 H new ATOM 0 HA HIS A 540 -5.273 -0.627 5.035 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -3.209 -2.761 4.618 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -4.374 -3.020 5.900 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -7.011 -3.439 5.071 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -6.173 -3.661 0.943 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -7.973 -4.063 2.699 1.00 0.00 H new ATOM 199 N ILE A 541 -3.433 0.522 6.930 1.00 0.00 N ATOM 200 CA ILE A 541 -3.059 0.927 8.279 1.00 0.00 C ATOM 201 C ILE A 541 -3.817 2.179 8.705 1.00 0.00 C ATOM 202 O ILE A 541 -4.201 2.999 7.871 1.00 0.00 O ATOM 203 CB ILE A 541 -1.546 1.196 8.389 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.755 0.011 7.836 1.00 0.00 C ATOM 205 CG2 ILE A 541 -1.157 1.469 9.835 1.00 0.00 C ATOM 206 CD1 ILE A 541 -1.066 -1.299 8.526 1.00 0.00 C ATOM 0 H ILE A 541 -3.302 1.244 6.221 1.00 0.00 H new ATOM 0 HA ILE A 541 -3.321 0.101 8.940 1.00 0.00 H new ATOM 0 HB ILE A 541 -1.307 2.079 7.797 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -0.965 -0.090 6.771 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.311 0.219 7.933 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -0.085 1.657 9.894 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -1.699 2.342 10.199 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -1.408 0.604 10.449 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -0.468 -2.095 8.082 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -0.830 -1.217 9.587 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -2.124 -1.531 8.407 1.00 0.00 H new ATOM 218 N GLN A 542 -4.029 2.317 10.008 1.00 0.00 N ATOM 219 CA GLN A 542 -4.741 3.464 10.549 1.00 0.00 C ATOM 220 C GLN A 542 -3.855 4.706 10.549 1.00 0.00 C ATOM 221 O GLN A 542 -3.326 5.102 11.587 1.00 0.00 O ATOM 222 CB GLN A 542 -5.224 3.168 11.970 1.00 0.00 C ATOM 223 CG GLN A 542 -6.346 2.144 12.029 1.00 0.00 C ATOM 224 CD GLN A 542 -6.048 1.004 12.983 1.00 0.00 C ATOM 225 OE1 GLN A 542 -6.191 1.142 14.198 1.00 0.00 O ATOM 226 NE2 GLN A 542 -5.629 -0.131 12.436 1.00 0.00 N ATOM 0 H GLN A 542 -3.716 1.646 10.710 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.604 3.656 9.912 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -4.383 2.808 12.563 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -5.565 4.096 12.430 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -7.268 2.638 12.336 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.518 1.741 11.031 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -5.525 -0.201 11.424 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -5.412 -0.933 13.028 1.00 0.00 H new ATOM 235 N GLY A 543 -3.695 5.315 9.378 1.00 0.00 N ATOM 236 CA GLY A 543 -2.871 6.504 9.272 1.00 0.00 C ATOM 237 C GLY A 543 -2.882 7.103 7.879 1.00 0.00 C ATOM 238 O GLY A 543 -2.957 8.322 7.722 1.00 0.00 O ATOM 0 H GLY A 543 -4.120 5.007 8.503 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -3.222 7.249 9.986 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -1.846 6.256 9.548 1.00 0.00 H new ATOM 242 N CYS A 544 -2.803 6.248 6.864 1.00 0.00 N ATOM 243 CA CYS A 544 -2.800 6.706 5.480 1.00 0.00 C ATOM 244 C CYS A 544 -4.151 6.460 4.818 1.00 0.00 C ATOM 245 O CYS A 544 -5.044 5.853 5.409 1.00 0.00 O ATOM 246 CB CYS A 544 -1.698 5.999 4.692 1.00 0.00 C ATOM 247 SG CYS A 544 -0.903 7.033 3.440 1.00 0.00 S ATOM 0 H CYS A 544 -2.740 5.236 6.974 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.609 7.779 5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -0.939 5.644 5.389 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.121 5.120 4.206 1.00 0.00 H new ATOM 0 HG CYS A 544 0.380 6.826 3.458 1.00 0.00 H new ATOM 252 N GLY A 545 -4.290 6.934 3.584 1.00 0.00 N ATOM 253 CA GLY A 545 -5.530 6.758 2.853 1.00 0.00 C ATOM 254 C GLY A 545 -5.412 7.201 1.409 1.00 0.00 C ATOM 255 O GLY A 545 -6.372 7.703 0.825 1.00 0.00 O ATOM 0 H GLY A 545 -3.563 7.438 3.076 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.823 5.709 2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.322 7.326 3.342 1.00 0.00 H new ATOM 259 N LYS A 546 -4.228 7.017 0.833 1.00 0.00 N ATOM 260 CA LYS A 546 -3.982 7.402 -0.551 1.00 0.00 C ATOM 261 C LYS A 546 -4.187 6.218 -1.491 1.00 0.00 C ATOM 262 O LYS A 546 -4.662 5.160 -1.079 1.00 0.00 O ATOM 263 CB LYS A 546 -2.561 7.952 -0.704 1.00 0.00 C ATOM 264 CG LYS A 546 -1.476 6.916 -0.454 1.00 0.00 C ATOM 265 CD LYS A 546 -0.220 7.553 0.119 1.00 0.00 C ATOM 266 CE LYS A 546 0.722 8.015 -0.982 1.00 0.00 C ATOM 267 NZ LYS A 546 2.143 7.703 -0.665 1.00 0.00 N ATOM 0 H LYS A 546 -3.424 6.603 1.304 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.696 8.181 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.443 8.354 -1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.425 8.782 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.847 6.157 0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.234 6.408 -1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.494 8.402 0.745 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.292 6.836 0.761 1.00 0.00 H new ATOM 0 HE2 LYS A 546 0.446 7.535 -1.921 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.610 9.089 -1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.752 8.034 -1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 2.415 8.181 0.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 2.256 6.675 -0.551 1.00 0.00 H new ATOM 281 N VAL A 547 -3.826 6.404 -2.757 1.00 0.00 N ATOM 282 CA VAL A 547 -3.971 5.351 -3.755 1.00 0.00 C ATOM 283 C VAL A 547 -2.702 5.206 -4.589 1.00 0.00 C ATOM 284 O VAL A 547 -2.236 6.167 -5.201 1.00 0.00 O ATOM 285 CB VAL A 547 -5.159 5.627 -4.695 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.416 4.430 -5.597 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.404 5.977 -3.894 1.00 0.00 C ATOM 0 H VAL A 547 -3.431 7.274 -3.115 1.00 0.00 H new ATOM 0 HA VAL A 547 -4.155 4.424 -3.212 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.909 6.480 -5.325 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.259 4.644 -6.254 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.529 4.230 -6.198 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.644 3.557 -4.986 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -7.233 6.169 -4.575 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.659 5.146 -3.237 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.213 6.868 -3.295 1.00 0.00 H new ATOM 297 N TYR A 548 -2.148 3.999 -4.608 1.00 0.00 N ATOM 298 CA TYR A 548 -0.933 3.727 -5.368 1.00 0.00 C ATOM 299 C TYR A 548 -0.906 2.281 -5.851 1.00 0.00 C ATOM 300 O TYR A 548 -0.583 1.368 -5.091 1.00 0.00 O ATOM 301 CB TYR A 548 0.304 4.016 -4.514 1.00 0.00 C ATOM 302 CG TYR A 548 0.250 3.392 -3.138 1.00 0.00 C ATOM 303 CD1 TYR A 548 -0.659 3.838 -2.187 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.109 2.358 -2.790 1.00 0.00 C ATOM 305 CE1 TYR A 548 -0.710 3.271 -0.928 1.00 0.00 C ATOM 306 CE2 TYR A 548 1.064 1.785 -1.534 1.00 0.00 C ATOM 307 CZ TYR A 548 0.153 2.245 -0.606 1.00 0.00 C ATOM 308 OH TYR A 548 0.105 1.677 0.646 1.00 0.00 O ATOM 0 H TYR A 548 -2.521 3.193 -4.106 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.925 4.382 -6.239 1.00 0.00 H new ATOM 0 HB2 TYR A 548 1.188 3.650 -5.035 1.00 0.00 H new ATOM 0 HB3 TYR A 548 0.419 5.095 -4.410 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -1.337 4.641 -2.436 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.824 1.996 -3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -1.422 3.630 -0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.739 0.981 -1.280 1.00 0.00 H new ATOM 0 HH TYR A 548 -0.324 2.298 1.271 1.00 0.00 H new ATOM 318 N GLY A 549 -1.248 2.080 -7.120 1.00 0.00 N ATOM 319 CA GLY A 549 -1.257 0.742 -7.682 1.00 0.00 C ATOM 320 C GLY A 549 0.125 0.279 -8.100 1.00 0.00 C ATOM 321 O GLY A 549 0.356 -0.032 -9.268 1.00 0.00 O ATOM 0 H GLY A 549 -1.519 2.819 -7.768 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -1.663 0.046 -6.948 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -1.921 0.719 -8.546 1.00 0.00 H new ATOM 325 N LYS A 550 1.046 0.231 -7.142 1.00 0.00 N ATOM 326 CA LYS A 550 2.412 -0.199 -7.417 1.00 0.00 C ATOM 327 C LYS A 550 3.024 -0.880 -6.198 1.00 0.00 C ATOM 328 O LYS A 550 3.259 -0.244 -5.171 1.00 0.00 O ATOM 329 CB LYS A 550 3.271 0.997 -7.833 1.00 0.00 C ATOM 330 CG LYS A 550 3.109 1.384 -9.294 1.00 0.00 C ATOM 331 CD LYS A 550 4.440 1.765 -9.922 1.00 0.00 C ATOM 332 CE LYS A 550 4.246 2.474 -11.253 1.00 0.00 C ATOM 333 NZ LYS A 550 5.267 3.534 -11.473 1.00 0.00 N ATOM 0 H LYS A 550 0.871 0.484 -6.170 1.00 0.00 H new ATOM 0 HA LYS A 550 2.382 -0.918 -8.235 1.00 0.00 H new ATOM 0 HB2 LYS A 550 3.014 1.853 -7.209 1.00 0.00 H new ATOM 0 HB3 LYS A 550 4.319 0.765 -7.641 1.00 0.00 H new ATOM 0 HG2 LYS A 550 2.671 0.552 -9.845 1.00 0.00 H new ATOM 0 HG3 LYS A 550 2.415 2.221 -9.375 1.00 0.00 H new ATOM 0 HD2 LYS A 550 4.993 2.412 -9.241 1.00 0.00 H new ATOM 0 HD3 LYS A 550 5.043 0.869 -10.070 1.00 0.00 H new ATOM 0 HE2 LYS A 550 4.299 1.746 -12.063 1.00 0.00 H new ATOM 0 HE3 LYS A 550 3.251 2.917 -11.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 5.099 3.993 -12.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 5.201 4.243 -10.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 6.216 3.109 -11.467 1.00 0.00 H new ATOM 347 N THR A 551 3.281 -2.179 -6.319 1.00 0.00 N ATOM 348 CA THR A 551 3.866 -2.948 -5.228 1.00 0.00 C ATOM 349 C THR A 551 5.256 -2.425 -4.880 1.00 0.00 C ATOM 350 O THR A 551 5.612 -2.315 -3.706 1.00 0.00 O ATOM 351 CB THR A 551 3.945 -4.428 -5.603 1.00 0.00 C ATOM 352 OG1 THR A 551 2.734 -4.860 -6.198 1.00 0.00 O ATOM 353 CG2 THR A 551 4.224 -5.331 -4.421 1.00 0.00 C ATOM 0 H THR A 551 3.093 -2.721 -7.163 1.00 0.00 H new ATOM 0 HA THR A 551 3.225 -2.837 -4.354 1.00 0.00 H new ATOM 0 HB THR A 551 4.778 -4.505 -6.302 1.00 0.00 H new ATOM 0 HG1 THR A 551 1.976 -4.537 -5.668 1.00 0.00 H new ATOM 0 HG21 THR A 551 4.267 -6.367 -4.757 1.00 0.00 H new ATOM 0 HG22 THR A 551 5.177 -5.056 -3.970 1.00 0.00 H new ATOM 0 HG23 THR A 551 3.429 -5.222 -3.684 1.00 0.00 H new ATOM 361 N SER A 552 6.037 -2.103 -5.906 1.00 0.00 N ATOM 362 CA SER A 552 7.387 -1.590 -5.705 1.00 0.00 C ATOM 363 C SER A 552 7.361 -0.316 -4.866 1.00 0.00 C ATOM 364 O SER A 552 8.244 -0.085 -4.042 1.00 0.00 O ATOM 365 CB SER A 552 8.060 -1.316 -7.051 1.00 0.00 C ATOM 366 OG SER A 552 7.180 -0.641 -7.933 1.00 0.00 O ATOM 0 H SER A 552 5.759 -2.188 -6.884 1.00 0.00 H new ATOM 0 HA SER A 552 7.961 -2.347 -5.171 1.00 0.00 H new ATOM 0 HB2 SER A 552 8.957 -0.716 -6.897 1.00 0.00 H new ATOM 0 HB3 SER A 552 8.379 -2.257 -7.500 1.00 0.00 H new ATOM 0 HG SER A 552 7.634 -0.476 -8.786 1.00 0.00 H new ATOM 372 N HIS A 553 6.337 0.504 -5.078 1.00 0.00 N ATOM 373 CA HIS A 553 6.192 1.749 -4.335 1.00 0.00 C ATOM 374 C HIS A 553 5.696 1.474 -2.919 1.00 0.00 C ATOM 375 O HIS A 553 5.997 2.222 -1.988 1.00 0.00 O ATOM 376 CB HIS A 553 5.225 2.690 -5.055 1.00 0.00 C ATOM 377 CG HIS A 553 5.614 4.133 -4.959 1.00 0.00 C ATOM 378 ND1 HIS A 553 6.561 4.616 -4.084 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.164 5.209 -5.655 1.00 0.00 C ATOM 380 CE1 HIS A 553 6.654 5.940 -4.269 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.827 6.350 -5.212 1.00 0.00 N ATOM 0 H HIS A 553 5.597 0.329 -5.757 1.00 0.00 H new ATOM 0 HA HIS A 553 7.170 2.227 -4.275 1.00 0.00 H new ATOM 0 HB2 HIS A 553 5.169 2.406 -6.106 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.227 2.562 -4.636 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.411 5.183 -6.429 1.00 0.00 H new ATOM 0 HE1 HIS A 553 7.320 6.588 -3.718 1.00 0.00 H new ATOM 0 HE2 HIS A 553 5.700 7.305 -5.547 1.00 0.00 H new ATOM 389 N LEU A 554 4.937 0.394 -2.765 1.00 0.00 N ATOM 390 CA LEU A 554 4.401 0.016 -1.464 1.00 0.00 C ATOM 391 C LEU A 554 5.524 -0.377 -0.509 1.00 0.00 C ATOM 392 O LEU A 554 5.473 -0.074 0.683 1.00 0.00 O ATOM 393 CB LEU A 554 3.413 -1.144 -1.614 1.00 0.00 C ATOM 394 CG LEU A 554 2.886 -1.724 -0.299 1.00 0.00 C ATOM 395 CD1 LEU A 554 2.269 -0.630 0.558 1.00 0.00 C ATOM 396 CD2 LEU A 554 1.873 -2.825 -0.572 1.00 0.00 C ATOM 0 H LEU A 554 4.680 -0.235 -3.526 1.00 0.00 H new ATOM 0 HA LEU A 554 3.878 0.877 -1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 554 2.565 -0.804 -2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 554 3.897 -1.942 -2.177 1.00 0.00 H new ATOM 0 HG LEU A 554 3.724 -2.155 0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.900 -1.061 1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 554 3.022 0.125 0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 554 1.442 -0.169 0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.508 -3.227 0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 554 1.037 -2.417 -1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 554 2.347 -3.621 -1.146 1.00 0.00 H new ATOM 408 N ARG A 555 6.537 -1.054 -1.041 1.00 0.00 N ATOM 409 CA ARG A 555 7.670 -1.489 -0.236 1.00 0.00 C ATOM 410 C ARG A 555 8.449 -0.290 0.301 1.00 0.00 C ATOM 411 O ARG A 555 8.895 -0.291 1.449 1.00 0.00 O ATOM 412 CB ARG A 555 8.584 -2.411 -1.057 1.00 0.00 C ATOM 413 CG ARG A 555 9.666 -1.687 -1.846 1.00 0.00 C ATOM 414 CD ARG A 555 10.143 -2.517 -3.027 1.00 0.00 C ATOM 415 NE ARG A 555 11.357 -1.970 -3.627 1.00 0.00 N ATOM 416 CZ ARG A 555 12.582 -2.183 -3.150 1.00 0.00 C ATOM 417 NH1 ARG A 555 12.760 -2.925 -2.064 1.00 0.00 N ATOM 418 NH2 ARG A 555 13.632 -1.652 -3.761 1.00 0.00 N ATOM 0 H ARG A 555 6.595 -1.313 -2.026 1.00 0.00 H new ATOM 0 HA ARG A 555 7.290 -2.050 0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 555 9.059 -3.124 -0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 555 7.970 -2.987 -1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 555 9.280 -0.732 -2.203 1.00 0.00 H new ATOM 0 HG3 ARG A 555 10.509 -1.466 -1.191 1.00 0.00 H new ATOM 0 HD2 ARG A 555 10.330 -3.540 -2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 555 9.356 -2.562 -3.779 1.00 0.00 H new ATOM 0 HE ARG A 555 11.261 -1.390 -4.461 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.956 -3.336 -1.590 1.00 0.00 H new ATOM 0 HH12 ARG A 555 13.701 -3.084 -1.704 1.00 0.00 H new ATOM 0 HH21 ARG A 555 13.501 -1.081 -4.596 1.00 0.00 H new ATOM 0 HH22 ARG A 555 14.571 -1.815 -3.396 1.00 0.00 H new ATOM 432 N ALA A 556 8.607 0.732 -0.535 1.00 0.00 N ATOM 433 CA ALA A 556 9.328 1.933 -0.144 1.00 0.00 C ATOM 434 C ALA A 556 8.478 2.807 0.771 1.00 0.00 C ATOM 435 O ALA A 556 8.987 3.429 1.702 1.00 0.00 O ATOM 436 CB ALA A 556 9.758 2.715 -1.376 1.00 0.00 C ATOM 0 H ALA A 556 8.244 0.750 -1.488 1.00 0.00 H new ATOM 0 HA ALA A 556 10.218 1.631 0.408 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.297 3.611 -1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.409 2.094 -1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.877 3.000 -1.951 1.00 0.00 H new ATOM 442 N HIS A 557 7.179 2.849 0.496 1.00 0.00 N ATOM 443 CA HIS A 557 6.252 3.645 1.287 1.00 0.00 C ATOM 444 C HIS A 557 5.964 2.974 2.628 1.00 0.00 C ATOM 445 O HIS A 557 5.716 3.646 3.629 1.00 0.00 O ATOM 446 CB HIS A 557 4.949 3.859 0.509 1.00 0.00 C ATOM 447 CG HIS A 557 3.831 4.421 1.334 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.952 5.531 2.139 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.548 3.998 1.470 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.767 5.743 2.728 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.881 4.840 2.354 1.00 0.00 N ATOM 0 H HIS A 557 6.744 2.338 -0.272 1.00 0.00 H new ATOM 0 HA HIS A 557 6.712 4.613 1.485 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.143 4.531 -0.327 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.631 2.907 0.085 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.114 3.144 0.971 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.564 6.548 3.419 1.00 0.00 H new ATOM 0 HE2 HIS A 557 0.908 4.773 2.652 1.00 0.00 H new ATOM 459 N LEU A 558 5.992 1.645 2.638 1.00 0.00 N ATOM 460 CA LEU A 558 5.726 0.884 3.852 1.00 0.00 C ATOM 461 C LEU A 558 6.817 1.104 4.896 1.00 0.00 C ATOM 462 O LEU A 558 6.535 1.189 6.092 1.00 0.00 O ATOM 463 CB LEU A 558 5.611 -0.607 3.527 1.00 0.00 C ATOM 464 CG LEU A 558 5.211 -1.497 4.705 1.00 0.00 C ATOM 465 CD1 LEU A 558 3.701 -1.495 4.887 1.00 0.00 C ATOM 466 CD2 LEU A 558 5.722 -2.915 4.497 1.00 0.00 C ATOM 0 H LEU A 558 6.196 1.073 1.818 1.00 0.00 H new ATOM 0 HA LEU A 558 4.782 1.237 4.267 1.00 0.00 H new ATOM 0 HB2 LEU A 558 4.878 -0.734 2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 558 6.568 -0.954 3.138 1.00 0.00 H new ATOM 0 HG LEU A 558 5.666 -1.096 5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.435 -2.134 5.729 1.00 0.00 H new ATOM 0 HD12 LEU A 558 3.359 -0.478 5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 558 3.225 -1.872 3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 558 5.429 -3.535 5.344 1.00 0.00 H new ATOM 0 HD22 LEU A 558 5.295 -3.325 3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 558 6.809 -2.902 4.416 1.00 0.00 H new ATOM 478 N ARG A 559 8.063 1.191 4.441 1.00 0.00 N ATOM 479 CA ARG A 559 9.192 1.395 5.343 1.00 0.00 C ATOM 480 C ARG A 559 9.033 2.690 6.136 1.00 0.00 C ATOM 481 O ARG A 559 9.509 2.798 7.266 1.00 0.00 O ATOM 482 CB ARG A 559 10.507 1.415 4.556 1.00 0.00 C ATOM 483 CG ARG A 559 10.708 2.674 3.724 1.00 0.00 C ATOM 484 CD ARG A 559 11.856 3.521 4.254 1.00 0.00 C ATOM 485 NE ARG A 559 12.714 4.015 3.179 1.00 0.00 N ATOM 486 CZ ARG A 559 13.659 3.286 2.589 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.870 2.030 2.964 1.00 0.00 N ATOM 488 NH2 ARG A 559 14.395 3.814 1.621 1.00 0.00 N ATOM 0 H ARG A 559 8.317 1.124 3.455 1.00 0.00 H new ATOM 0 HA ARG A 559 9.215 0.564 6.048 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.338 1.316 5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.538 0.547 3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.907 2.398 2.688 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.790 3.262 3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.455 4.365 4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.451 2.930 4.950 1.00 0.00 H new ATOM 0 HE ARG A 559 12.581 4.975 2.862 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.307 1.618 3.708 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.595 1.477 2.508 1.00 0.00 H new ATOM 0 HH21 ARG A 559 14.237 4.778 1.329 1.00 0.00 H new ATOM 0 HH22 ARG A 559 15.119 3.256 1.169 1.00 0.00 H new ATOM 502 N TRP A 560 8.363 3.669 5.538 1.00 0.00 N ATOM 503 CA TRP A 560 8.144 4.954 6.190 1.00 0.00 C ATOM 504 C TRP A 560 7.170 4.813 7.356 1.00 0.00 C ATOM 505 O TRP A 560 7.398 5.356 8.438 1.00 0.00 O ATOM 506 CB TRP A 560 7.613 5.978 5.183 1.00 0.00 C ATOM 507 CG TRP A 560 8.416 7.241 5.141 1.00 0.00 C ATOM 508 CD1 TRP A 560 9.154 7.709 4.091 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.565 8.200 6.194 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.752 8.899 4.428 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.405 9.222 5.713 1.00 0.00 C ATOM 512 CE3 TRP A 560 8.068 8.294 7.498 1.00 0.00 C ATOM 513 CZ2 TRP A 560 9.759 10.323 6.490 1.00 0.00 C ATOM 514 CZ3 TRP A 560 8.419 9.387 8.267 1.00 0.00 C ATOM 515 CH2 TRP A 560 9.258 10.389 7.761 1.00 0.00 C ATOM 0 H TRP A 560 7.962 3.597 4.603 1.00 0.00 H new ATOM 0 HA TRP A 560 9.100 5.304 6.580 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.603 5.529 4.190 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.580 6.221 5.433 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.253 7.216 3.135 1.00 0.00 H new ATOM 0 HE1 TRP A 560 10.356 9.452 3.820 1.00 0.00 H new ATOM 0 HE3 TRP A 560 7.422 7.526 7.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.406 11.096 6.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 8.040 9.471 9.275 1.00 0.00 H new ATOM 0 HH2 TRP A 560 9.514 11.231 8.387 1.00 0.00 H new ATOM 526 N HIS A 561 6.084 4.082 7.128 1.00 0.00 N ATOM 527 CA HIS A 561 5.076 3.869 8.159 1.00 0.00 C ATOM 528 C HIS A 561 5.672 3.152 9.366 1.00 0.00 C ATOM 529 O HIS A 561 5.241 3.360 10.500 1.00 0.00 O ATOM 530 CB HIS A 561 3.906 3.059 7.598 1.00 0.00 C ATOM 531 CG HIS A 561 2.899 3.892 6.867 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.005 4.736 7.488 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.656 4.002 5.536 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.262 5.318 6.537 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.617 4.907 5.335 1.00 0.00 N ATOM 0 H HIS A 561 5.880 3.627 6.238 1.00 0.00 H new ATOM 0 HA HIS A 561 4.713 4.845 8.482 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.293 2.296 6.923 1.00 0.00 H new ATOM 0 HB3 HIS A 561 3.409 2.538 8.417 1.00 0.00 H new ATOM 0 HD1 HIS A 561 1.923 4.890 8.493 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.184 3.472 4.757 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.474 6.031 6.730 1.00 0.00 H new ATOM 543 N THR A 562 6.666 2.306 9.114 1.00 0.00 N ATOM 544 CA THR A 562 7.323 1.558 10.180 1.00 0.00 C ATOM 545 C THR A 562 8.348 2.426 10.902 1.00 0.00 C ATOM 546 O THR A 562 9.525 2.443 10.543 1.00 0.00 O ATOM 547 CB THR A 562 8.002 0.311 9.612 1.00 0.00 C ATOM 548 OG1 THR A 562 8.944 0.663 8.615 1.00 0.00 O ATOM 549 CG2 THR A 562 7.029 -0.673 8.999 1.00 0.00 C ATOM 0 H THR A 562 7.034 2.121 8.181 1.00 0.00 H new ATOM 0 HA THR A 562 6.562 1.253 10.899 1.00 0.00 H new ATOM 0 HB THR A 562 8.488 -0.166 10.463 1.00 0.00 H new ATOM 0 HG1 THR A 562 8.996 1.639 8.544 1.00 0.00 H new ATOM 0 HG21 THR A 562 7.576 -1.534 8.615 1.00 0.00 H new ATOM 0 HG22 THR A 562 6.319 -1.003 9.757 1.00 0.00 H new ATOM 0 HG23 THR A 562 6.491 -0.192 8.182 1.00 0.00 H new