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 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 552 SER OG : rot 180:sc= 0.0805 USER MOD Set 2.1: A 539 CYS SG : rot 104:sc= -1.77 USER MOD Set 2.2: A 544 CYS SG : rot -160:sc= -0.0344 USER MOD Set 2.3: A 557 HIS : no HE2:sc= 0.163 K(o=-5.4,f=-12) USER MOD Set 2.4: A 561 HIS : no HD1:sc= -3.78! C(o=-5.4!,f=-13!) USER MOD Single : A 536 GLN : amide:sc= -0.284 K(o=-0.28,f=-4.3!) USER MOD Single : A 537 HIS : no HD1:sc= -0.358 X(o=-0.36,f=-0.48) USER MOD Single : A 540 HIS : no HD1:sc=-0.00334 X(o=-0.0033,f=-0.11) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot 180:sc= 0 USER MOD Single : A 551 THR OG1 : rot 180:sc= 0.0108 USER MOD Single : A 553 HIS : no HD1:sc= -0.265 X(o=-0.26,f=-0.41) USER MOD Single : A 562 THR OG1 : rot -10:sc= 0.271 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -5.741 -4.235 -4.271 1.00 0.00 N ATOM 120 CA GLN A 536 -4.956 -3.026 -4.048 1.00 0.00 C ATOM 121 C GLN A 536 -4.283 -3.056 -2.679 1.00 0.00 C ATOM 122 O GLN A 536 -4.615 -3.885 -1.831 1.00 0.00 O ATOM 123 CB GLN A 536 -5.845 -1.786 -4.162 1.00 0.00 C ATOM 124 CG GLN A 536 -5.913 -1.213 -5.568 1.00 0.00 C ATOM 125 CD GLN A 536 -7.312 -0.768 -5.948 1.00 0.00 C ATOM 126 OE1 GLN A 536 -7.621 0.424 -5.935 1.00 0.00 O ATOM 127 NE2 GLN A 536 -8.166 -1.725 -6.289 1.00 0.00 N ATOM 0 HA GLN A 536 -4.181 -2.983 -4.813 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.853 -2.040 -3.833 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.472 -1.019 -3.484 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -5.232 -0.365 -5.644 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -5.568 -1.963 -6.280 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -7.867 -2.700 -6.286 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -9.121 -1.485 -6.554 1.00 0.00 H new ATOM 136 N HIS A 537 -3.336 -2.146 -2.470 1.00 0.00 N ATOM 137 CA HIS A 537 -2.616 -2.066 -1.204 1.00 0.00 C ATOM 138 C HIS A 537 -2.892 -0.738 -0.506 1.00 0.00 C ATOM 139 O HIS A 537 -2.412 0.311 -0.934 1.00 0.00 O ATOM 140 CB HIS A 537 -1.113 -2.230 -1.435 1.00 0.00 C ATOM 141 CG HIS A 537 -0.755 -3.463 -2.203 1.00 0.00 C ATOM 142 ND1 HIS A 537 -1.506 -4.618 -2.197 1.00 0.00 N ATOM 143 CD2 HIS A 537 0.303 -3.710 -3.017 1.00 0.00 C ATOM 144 CE1 HIS A 537 -0.895 -5.510 -2.987 1.00 0.00 C ATOM 145 NE2 HIS A 537 0.208 -5.008 -3.510 1.00 0.00 N ATOM 0 H HIS A 537 -3.050 -1.453 -3.162 1.00 0.00 H new ATOM 0 HA HIS A 537 -2.968 -2.875 -0.563 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.739 -1.357 -1.971 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.606 -2.253 -0.470 1.00 0.00 H new ATOM 0 HD2 HIS A 537 1.093 -3.010 -3.246 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -1.258 -6.510 -3.172 1.00 0.00 H new ATOM 0 HE2 HIS A 537 0.856 -5.475 -4.144 1.00 0.00 H new ATOM 153 N ILE A 538 -3.667 -0.792 0.572 1.00 0.00 N ATOM 154 CA ILE A 538 -4.007 0.406 1.331 1.00 0.00 C ATOM 155 C ILE A 538 -3.353 0.383 2.708 1.00 0.00 C ATOM 156 O ILE A 538 -3.275 -0.664 3.351 1.00 0.00 O ATOM 157 CB ILE A 538 -5.532 0.552 1.500 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.238 0.389 0.152 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.873 1.899 2.122 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.595 -0.271 0.256 1.00 0.00 C ATOM 0 H ILE A 538 -4.072 -1.653 0.940 1.00 0.00 H new ATOM 0 HA ILE A 538 -3.631 1.258 0.765 1.00 0.00 H new ATOM 0 HB ILE A 538 -5.882 -0.234 2.169 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -6.355 1.370 -0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.606 -0.202 -0.511 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.954 1.985 2.234 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.399 1.978 3.101 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.510 2.700 1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.037 -0.354 -0.737 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -7.484 -1.266 0.687 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -8.244 0.330 0.893 1.00 0.00 H new ATOM 172 N CYS A 539 -2.882 1.544 3.158 1.00 0.00 N ATOM 173 CA CYS A 539 -2.234 1.655 4.461 1.00 0.00 C ATOM 174 C CYS A 539 -3.119 1.079 5.563 1.00 0.00 C ATOM 175 O CYS A 539 -4.258 1.509 5.746 1.00 0.00 O ATOM 176 CB CYS A 539 -1.900 3.118 4.766 1.00 0.00 C ATOM 177 SG CYS A 539 -0.178 3.394 5.243 1.00 0.00 S ATOM 0 H CYS A 539 -2.937 2.420 2.639 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.309 1.079 4.428 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.124 3.722 3.887 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.549 3.469 5.568 1.00 0.00 H new ATOM 0 HG CYS A 539 0.467 3.929 4.249 1.00 0.00 H new ATOM 182 N HIS A 540 -2.588 0.102 6.291 1.00 0.00 N ATOM 183 CA HIS A 540 -3.330 -0.536 7.372 1.00 0.00 C ATOM 184 C HIS A 540 -2.972 0.082 8.720 1.00 0.00 C ATOM 185 O HIS A 540 -2.913 -0.613 9.735 1.00 0.00 O ATOM 186 CB HIS A 540 -3.047 -2.041 7.391 1.00 0.00 C ATOM 187 CG HIS A 540 -4.285 -2.882 7.431 1.00 0.00 C ATOM 188 ND1 HIS A 540 -5.353 -2.636 8.264 1.00 0.00 N ATOM 189 CD2 HIS A 540 -4.615 -3.986 6.714 1.00 0.00 C ATOM 190 CE1 HIS A 540 -6.278 -3.578 8.034 1.00 0.00 C ATOM 191 NE2 HIS A 540 -5.879 -4.421 7.102 1.00 0.00 N ATOM 0 H HIS A 540 -1.647 -0.265 6.152 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.393 -0.376 7.195 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -2.467 -2.305 6.507 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -2.430 -2.276 8.258 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -3.996 -4.453 5.962 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -7.227 -3.639 8.546 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -6.391 -5.226 6.740 1.00 0.00 H new ATOM 199 N ILE A 541 -2.736 1.390 8.725 1.00 0.00 N ATOM 200 CA ILE A 541 -2.388 2.097 9.951 1.00 0.00 C ATOM 201 C ILE A 541 -3.306 3.295 10.172 1.00 0.00 C ATOM 202 O ILE A 541 -3.847 3.860 9.222 1.00 0.00 O ATOM 203 CB ILE A 541 -0.923 2.578 9.930 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.713 3.617 8.826 1.00 0.00 C ATOM 205 CG2 ILE A 541 0.017 1.398 9.738 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.711 5.043 9.333 1.00 0.00 C ATOM 0 H ILE A 541 -2.779 1.981 7.895 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.514 1.390 10.771 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.699 3.048 10.888 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.234 3.417 8.324 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -1.499 3.506 8.079 1.00 0.00 H new ATOM 0 HG21 ILE A 541 1.048 1.752 9.725 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -0.114 0.692 10.558 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.208 0.903 8.793 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -0.557 5.726 8.498 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -1.667 5.261 9.809 1.00 0.00 H new ATOM 0 HD13 ILE A 541 0.093 5.170 10.058 1.00 0.00 H new ATOM 218 N GLN A 542 -3.478 3.676 11.433 1.00 0.00 N ATOM 219 CA GLN A 542 -4.330 4.803 11.780 1.00 0.00 C ATOM 220 C GLN A 542 -3.658 6.125 11.424 1.00 0.00 C ATOM 221 O GLN A 542 -3.038 6.765 12.273 1.00 0.00 O ATOM 222 CB GLN A 542 -4.665 4.775 13.273 1.00 0.00 C ATOM 223 CG GLN A 542 -5.682 5.825 13.687 1.00 0.00 C ATOM 224 CD GLN A 542 -5.484 6.297 15.114 1.00 0.00 C ATOM 225 OE1 GLN A 542 -4.418 6.800 15.471 1.00 0.00 O ATOM 226 NE2 GLN A 542 -6.512 6.137 15.939 1.00 0.00 N ATOM 0 H GLN A 542 -3.037 3.219 12.231 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.252 4.719 11.205 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.048 3.788 13.533 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -3.749 4.922 13.845 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -5.612 6.679 13.013 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.686 5.415 13.580 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -7.377 5.715 15.600 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -6.437 6.436 16.911 1.00 0.00 H new ATOM 235 N GLY A 543 -3.786 6.529 10.164 1.00 0.00 N ATOM 236 CA GLY A 543 -3.185 7.774 9.723 1.00 0.00 C ATOM 237 C GLY A 543 -3.225 7.943 8.216 1.00 0.00 C ATOM 238 O GLY A 543 -3.520 9.028 7.715 1.00 0.00 O ATOM 0 H GLY A 543 -4.294 6.018 9.442 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -3.705 8.609 10.192 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -2.150 7.812 10.061 1.00 0.00 H new ATOM 242 N CYS A 544 -2.924 6.870 7.491 1.00 0.00 N ATOM 243 CA CYS A 544 -2.924 6.910 6.034 1.00 0.00 C ATOM 244 C CYS A 544 -4.167 6.232 5.467 1.00 0.00 C ATOM 245 O CYS A 544 -4.949 5.629 6.201 1.00 0.00 O ATOM 246 CB CYS A 544 -1.664 6.235 5.488 1.00 0.00 C ATOM 247 SG CYS A 544 -0.386 7.391 4.942 1.00 0.00 S ATOM 0 H CYS A 544 -2.677 5.964 7.889 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.934 7.955 5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.248 5.588 6.260 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.941 5.595 4.651 1.00 0.00 H new ATOM 0 HG CYS A 544 0.431 6.784 4.133 1.00 0.00 H new ATOM 252 N GLY A 545 -4.340 6.335 4.153 1.00 0.00 N ATOM 253 CA GLY A 545 -5.487 5.729 3.504 1.00 0.00 C ATOM 254 C GLY A 545 -5.413 5.825 1.993 1.00 0.00 C ATOM 255 O GLY A 545 -6.436 5.964 1.322 1.00 0.00 O ATOM 0 H GLY A 545 -3.705 6.828 3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.555 4.681 3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.398 6.216 3.852 1.00 0.00 H new ATOM 259 N LYS A 546 -4.199 5.752 1.457 1.00 0.00 N ATOM 260 CA LYS A 546 -3.993 5.832 0.016 1.00 0.00 C ATOM 261 C LYS A 546 -4.124 4.456 -0.630 1.00 0.00 C ATOM 262 O LYS A 546 -4.525 3.490 0.019 1.00 0.00 O ATOM 263 CB LYS A 546 -2.616 6.426 -0.290 1.00 0.00 C ATOM 264 CG LYS A 546 -1.459 5.545 0.156 1.00 0.00 C ATOM 265 CD LYS A 546 -0.276 6.375 0.629 1.00 0.00 C ATOM 266 CE LYS A 546 0.374 7.129 -0.521 1.00 0.00 C ATOM 267 NZ LYS A 546 0.086 8.588 -0.462 1.00 0.00 N ATOM 0 H LYS A 546 -3.343 5.638 1.999 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.762 6.482 -0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.536 6.601 -1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.532 7.397 0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.789 4.889 0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.149 4.905 -0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.608 7.083 1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.460 5.724 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.452 6.971 -0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.015 6.726 -1.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 0.547 9.065 -1.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 -0.941 8.741 -0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 0.451 8.978 0.430 1.00 0.00 H new ATOM 281 N VAL A 547 -3.785 4.374 -1.913 1.00 0.00 N ATOM 282 CA VAL A 547 -3.866 3.116 -2.646 1.00 0.00 C ATOM 283 C VAL A 547 -2.522 2.755 -3.269 1.00 0.00 C ATOM 284 O VAL A 547 -1.668 3.619 -3.470 1.00 0.00 O ATOM 285 CB VAL A 547 -4.934 3.177 -3.755 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.117 1.812 -4.400 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.255 3.692 -3.200 1.00 0.00 C ATOM 0 H VAL A 547 -3.452 5.164 -2.466 1.00 0.00 H new ATOM 0 HA VAL A 547 -4.147 2.349 -1.925 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.592 3.872 -4.521 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -5.875 1.877 -5.180 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.173 1.487 -4.838 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.434 1.092 -3.645 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.996 3.728 -3.999 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.603 3.025 -2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.113 4.693 -2.792 1.00 0.00 H new ATOM 297 N TYR A 548 -2.341 1.474 -3.570 1.00 0.00 N ATOM 298 CA TYR A 548 -1.100 0.996 -4.169 1.00 0.00 C ATOM 299 C TYR A 548 -1.323 -0.331 -4.888 1.00 0.00 C ATOM 300 O TYR A 548 -2.242 -1.080 -4.559 1.00 0.00 O ATOM 301 CB TYR A 548 -0.020 0.835 -3.097 1.00 0.00 C ATOM 302 CG TYR A 548 0.892 2.034 -2.968 1.00 0.00 C ATOM 303 CD1 TYR A 548 1.875 2.289 -3.917 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.770 2.912 -1.898 1.00 0.00 C ATOM 305 CE1 TYR A 548 2.710 3.383 -3.802 1.00 0.00 C ATOM 306 CE2 TYR A 548 1.602 4.009 -1.777 1.00 0.00 C ATOM 307 CZ TYR A 548 2.570 4.240 -2.731 1.00 0.00 C ATOM 308 OH TYR A 548 3.400 5.331 -2.614 1.00 0.00 O ATOM 0 H TYR A 548 -3.038 0.747 -3.409 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.768 1.734 -4.899 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -0.499 0.649 -2.136 1.00 0.00 H new ATOM 0 HB3 TYR A 548 0.581 -0.044 -3.329 1.00 0.00 H new ATOM 0 HD1 TYR A 548 1.988 1.621 -4.758 1.00 0.00 H new ATOM 0 HD2 TYR A 548 0.013 2.734 -1.149 1.00 0.00 H new ATOM 0 HE1 TYR A 548 3.469 3.566 -4.548 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.494 4.682 -0.939 1.00 0.00 H new ATOM 0 HH TYR A 548 3.169 5.833 -1.805 1.00 0.00 H new ATOM 318 N GLY A 549 -0.476 -0.617 -5.872 1.00 0.00 N ATOM 319 CA GLY A 549 -0.600 -1.854 -6.621 1.00 0.00 C ATOM 320 C GLY A 549 0.695 -2.643 -6.668 1.00 0.00 C ATOM 321 O GLY A 549 0.874 -3.501 -7.532 1.00 0.00 O ATOM 0 H GLY A 549 0.294 -0.014 -6.164 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -1.379 -2.469 -6.172 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -0.920 -1.627 -7.638 1.00 0.00 H new ATOM 325 N LYS A 550 1.601 -2.354 -5.738 1.00 0.00 N ATOM 326 CA LYS A 550 2.883 -3.046 -5.681 1.00 0.00 C ATOM 327 C LYS A 550 3.388 -3.141 -4.245 1.00 0.00 C ATOM 328 O LYS A 550 3.404 -2.149 -3.515 1.00 0.00 O ATOM 329 CB LYS A 550 3.916 -2.324 -6.549 1.00 0.00 C ATOM 330 CG LYS A 550 4.906 -3.261 -7.222 1.00 0.00 C ATOM 331 CD LYS A 550 5.590 -2.592 -8.404 1.00 0.00 C ATOM 332 CE LYS A 550 6.034 -3.612 -9.440 1.00 0.00 C ATOM 333 NZ LYS A 550 7.473 -3.965 -9.291 1.00 0.00 N ATOM 0 H LYS A 550 1.471 -1.646 -5.015 1.00 0.00 H new ATOM 0 HA LYS A 550 2.738 -4.056 -6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 550 3.396 -1.747 -7.314 1.00 0.00 H new ATOM 0 HB3 LYS A 550 4.464 -1.613 -5.931 1.00 0.00 H new ATOM 0 HG2 LYS A 550 5.656 -3.580 -6.499 1.00 0.00 H new ATOM 0 HG3 LYS A 550 4.388 -4.158 -7.560 1.00 0.00 H new ATOM 0 HD2 LYS A 550 4.907 -1.878 -8.864 1.00 0.00 H new ATOM 0 HD3 LYS A 550 6.454 -2.027 -8.054 1.00 0.00 H new ATOM 0 HE2 LYS A 550 5.428 -4.513 -9.346 1.00 0.00 H new ATOM 0 HE3 LYS A 550 5.860 -3.214 -10.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 7.736 -4.663 -10.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 8.054 -3.110 -9.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 7.635 -4.369 -8.347 1.00 0.00 H new ATOM 347 N THR A 551 3.801 -4.339 -3.846 1.00 0.00 N ATOM 348 CA THR A 551 4.308 -4.562 -2.496 1.00 0.00 C ATOM 349 C THR A 551 5.652 -3.868 -2.301 1.00 0.00 C ATOM 350 O THR A 551 5.929 -3.324 -1.232 1.00 0.00 O ATOM 351 CB THR A 551 4.448 -6.060 -2.221 1.00 0.00 C ATOM 352 OG1 THR A 551 3.411 -6.786 -2.857 1.00 0.00 O ATOM 353 CG2 THR A 551 4.412 -6.404 -0.748 1.00 0.00 C ATOM 0 H THR A 551 3.795 -5.170 -4.437 1.00 0.00 H new ATOM 0 HA THR A 551 3.594 -4.138 -1.791 1.00 0.00 H new ATOM 0 HB THR A 551 5.425 -6.336 -2.618 1.00 0.00 H new ATOM 0 HG1 THR A 551 3.519 -7.742 -2.671 1.00 0.00 H new ATOM 0 HG21 THR A 551 4.516 -7.482 -0.623 1.00 0.00 H new ATOM 0 HG22 THR A 551 5.231 -5.899 -0.236 1.00 0.00 H new ATOM 0 HG23 THR A 551 3.463 -6.080 -0.322 1.00 0.00 H new ATOM 361 N SER A 552 6.482 -3.883 -3.341 1.00 0.00 N ATOM 362 CA SER A 552 7.794 -3.247 -3.279 1.00 0.00 C ATOM 363 C SER A 552 7.658 -1.782 -2.880 1.00 0.00 C ATOM 364 O SER A 552 8.533 -1.224 -2.218 1.00 0.00 O ATOM 365 CB SER A 552 8.506 -3.359 -4.629 1.00 0.00 C ATOM 366 OG SER A 552 8.028 -4.470 -5.368 1.00 0.00 O ATOM 0 H SER A 552 6.270 -4.327 -4.234 1.00 0.00 H new ATOM 0 HA SER A 552 8.389 -3.761 -2.525 1.00 0.00 H new ATOM 0 HB2 SER A 552 8.352 -2.444 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 552 9.580 -3.459 -4.470 1.00 0.00 H new ATOM 0 HG SER A 552 8.498 -4.518 -6.227 1.00 0.00 H new ATOM 372 N HIS A 553 6.547 -1.170 -3.275 1.00 0.00 N ATOM 373 CA HIS A 553 6.288 0.225 -2.946 1.00 0.00 C ATOM 374 C HIS A 553 5.918 0.358 -1.473 1.00 0.00 C ATOM 375 O HIS A 553 6.147 1.398 -0.854 1.00 0.00 O ATOM 376 CB HIS A 553 5.163 0.780 -3.822 1.00 0.00 C ATOM 377 CG HIS A 553 5.649 1.420 -5.085 1.00 0.00 C ATOM 378 ND1 HIS A 553 6.824 2.131 -5.184 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.091 1.444 -6.323 1.00 0.00 C ATOM 380 CE1 HIS A 553 6.941 2.558 -6.449 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.915 2.167 -7.181 1.00 0.00 N ATOM 0 H HIS A 553 5.813 -1.618 -3.823 1.00 0.00 H new ATOM 0 HA HIS A 553 7.194 0.800 -3.136 1.00 0.00 H new ATOM 0 HB2 HIS A 553 4.477 -0.029 -4.075 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.595 1.512 -3.249 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.157 0.977 -6.598 1.00 0.00 H new ATOM 0 HE1 HIS A 553 7.767 3.146 -6.821 1.00 0.00 H new ATOM 0 HE2 HIS A 553 5.758 2.356 -8.171 1.00 0.00 H new ATOM 389 N LEU A 554 5.348 -0.708 -0.916 1.00 0.00 N ATOM 390 CA LEU A 554 4.950 -0.719 0.484 1.00 0.00 C ATOM 391 C LEU A 554 6.176 -0.686 1.391 1.00 0.00 C ATOM 392 O LEU A 554 6.164 -0.053 2.446 1.00 0.00 O ATOM 393 CB LEU A 554 4.105 -1.961 0.786 1.00 0.00 C ATOM 394 CG LEU A 554 2.676 -1.673 1.248 1.00 0.00 C ATOM 395 CD1 LEU A 554 1.921 -0.888 0.187 1.00 0.00 C ATOM 396 CD2 LEU A 554 1.950 -2.970 1.572 1.00 0.00 C ATOM 0 H LEU A 554 5.152 -1.575 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 554 4.351 0.171 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 554 4.063 -2.580 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 554 4.609 -2.546 1.555 1.00 0.00 H new ATOM 0 HG LEU A 554 2.721 -1.069 2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 554 0.906 -0.692 0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.431 0.058 0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 554 1.884 -1.466 -0.736 1.00 0.00 H new ATOM 0 HD21 LEU A 554 0.935 -2.747 1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 554 1.915 -3.599 0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 554 2.480 -3.495 2.367 1.00 0.00 H new ATOM 408 N ARG A 555 7.234 -1.374 0.971 1.00 0.00 N ATOM 409 CA ARG A 555 8.467 -1.423 1.744 1.00 0.00 C ATOM 410 C ARG A 555 9.106 -0.041 1.835 1.00 0.00 C ATOM 411 O ARG A 555 9.661 0.333 2.868 1.00 0.00 O ATOM 412 CB ARG A 555 9.444 -2.436 1.130 1.00 0.00 C ATOM 413 CG ARG A 555 10.125 -1.968 -0.149 1.00 0.00 C ATOM 414 CD ARG A 555 11.640 -1.993 -0.018 1.00 0.00 C ATOM 415 NE ARG A 555 12.299 -2.135 -1.314 1.00 0.00 N ATOM 416 CZ ARG A 555 12.491 -1.128 -2.163 1.00 0.00 C ATOM 417 NH1 ARG A 555 12.076 0.095 -1.859 1.00 0.00 N ATOM 418 NH2 ARG A 555 13.099 -1.346 -3.321 1.00 0.00 N ATOM 0 H ARG A 555 7.260 -1.904 0.100 1.00 0.00 H new ATOM 0 HA ARG A 555 8.225 -1.748 2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 555 10.211 -2.674 1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 555 8.905 -3.360 0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 555 9.820 -2.606 -0.979 1.00 0.00 H new ATOM 0 HG3 ARG A 555 9.796 -0.956 -0.388 1.00 0.00 H new ATOM 0 HD2 ARG A 555 11.978 -1.074 0.462 1.00 0.00 H new ATOM 0 HD3 ARG A 555 11.934 -2.818 0.631 1.00 0.00 H new ATOM 0 HE ARG A 555 12.632 -3.061 -1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.607 0.268 -0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.226 0.862 -2.514 1.00 0.00 H new ATOM 0 HH21 ARG A 555 13.419 -2.284 -3.560 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.247 -0.575 -3.972 1.00 0.00 H new ATOM 432 N ALA A 556 9.015 0.716 0.747 1.00 0.00 N ATOM 433 CA ALA A 556 9.572 2.058 0.697 1.00 0.00 C ATOM 434 C ALA A 556 8.687 3.038 1.457 1.00 0.00 C ATOM 435 O ALA A 556 9.177 3.951 2.120 1.00 0.00 O ATOM 436 CB ALA A 556 9.746 2.505 -0.747 1.00 0.00 C ATOM 0 H ALA A 556 8.558 0.419 -0.115 1.00 0.00 H new ATOM 0 HA ALA A 556 10.551 2.042 1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.164 3.511 -0.768 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.421 1.821 -1.261 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.778 2.503 -1.248 1.00 0.00 H new ATOM 442 N HIS A 557 7.378 2.838 1.354 1.00 0.00 N ATOM 443 CA HIS A 557 6.417 3.696 2.027 1.00 0.00 C ATOM 444 C HIS A 557 6.345 3.365 3.516 1.00 0.00 C ATOM 445 O HIS A 557 6.058 4.232 4.342 1.00 0.00 O ATOM 446 CB HIS A 557 5.034 3.546 1.383 1.00 0.00 C ATOM 447 CG HIS A 557 3.931 4.209 2.151 1.00 0.00 C ATOM 448 ND1 HIS A 557 4.020 5.476 2.684 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.696 3.751 2.477 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.863 5.741 3.306 1.00 0.00 C ATOM 451 NE2 HIS A 557 2.026 4.726 3.209 1.00 0.00 N ATOM 0 H HIS A 557 6.959 2.085 0.808 1.00 0.00 H new ATOM 0 HA HIS A 557 6.746 4.730 1.922 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.065 3.964 0.377 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.805 2.485 1.280 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.823 6.101 2.617 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.297 2.784 2.211 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.644 6.665 3.820 1.00 0.00 H new ATOM 459 N LEU A 558 6.605 2.105 3.850 1.00 0.00 N ATOM 460 CA LEU A 558 6.567 1.658 5.237 1.00 0.00 C ATOM 461 C LEU A 558 7.684 2.302 6.052 1.00 0.00 C ATOM 462 O LEU A 558 7.495 2.641 7.221 1.00 0.00 O ATOM 463 CB LEU A 558 6.681 0.134 5.306 1.00 0.00 C ATOM 464 CG LEU A 558 5.348 -0.616 5.270 1.00 0.00 C ATOM 465 CD1 LEU A 558 5.582 -2.112 5.128 1.00 0.00 C ATOM 466 CD2 LEU A 558 4.537 -0.319 6.522 1.00 0.00 C ATOM 0 H LEU A 558 6.844 1.376 3.178 1.00 0.00 H new ATOM 0 HA LEU A 558 5.612 1.965 5.664 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.296 -0.207 4.473 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.207 -0.135 6.222 1.00 0.00 H new ATOM 0 HG LEU A 558 4.782 -0.273 4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 558 4.623 -2.630 5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 558 6.124 -2.309 4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 558 6.167 -2.471 5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 558 3.592 -0.860 6.480 1.00 0.00 H new ATOM 0 HD22 LEU A 558 5.097 -0.635 7.402 1.00 0.00 H new ATOM 0 HD23 LEU A 558 4.340 0.751 6.582 1.00 0.00 H new ATOM 478 N ARG A 559 8.847 2.467 5.431 1.00 0.00 N ATOM 479 CA ARG A 559 9.993 3.069 6.104 1.00 0.00 C ATOM 480 C ARG A 559 9.666 4.481 6.583 1.00 0.00 C ATOM 481 O ARG A 559 10.210 4.949 7.583 1.00 0.00 O ATOM 482 CB ARG A 559 11.207 3.095 5.168 1.00 0.00 C ATOM 483 CG ARG A 559 11.092 4.106 4.037 1.00 0.00 C ATOM 484 CD ARG A 559 12.125 5.214 4.167 1.00 0.00 C ATOM 485 NE ARG A 559 11.933 6.261 3.167 1.00 0.00 N ATOM 486 CZ ARG A 559 12.538 7.447 3.210 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.372 7.738 4.200 1.00 0.00 N ATOM 488 NH2 ARG A 559 12.308 8.342 2.260 1.00 0.00 N ATOM 0 H ARG A 559 9.021 2.193 4.464 1.00 0.00 H new ATOM 0 HA ARG A 559 10.232 2.460 6.976 1.00 0.00 H new ATOM 0 HB2 ARG A 559 12.099 3.319 5.753 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.346 2.102 4.741 1.00 0.00 H new ATOM 0 HG2 ARG A 559 11.221 3.599 3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.092 4.539 4.036 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.066 5.650 5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 559 13.125 4.792 4.063 1.00 0.00 H new ATOM 0 HE ARG A 559 11.299 6.073 2.391 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.553 7.052 4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 559 13.833 8.648 4.228 1.00 0.00 H new ATOM 0 HH21 ARG A 559 11.668 8.122 1.497 1.00 0.00 H new ATOM 0 HH22 ARG A 559 12.771 9.250 2.292 1.00 0.00 H new ATOM 502 N TRP A 560 8.774 5.154 5.863 1.00 0.00 N ATOM 503 CA TRP A 560 8.374 6.512 6.215 1.00 0.00 C ATOM 504 C TRP A 560 7.561 6.523 7.505 1.00 0.00 C ATOM 505 O TRP A 560 7.808 7.333 8.399 1.00 0.00 O ATOM 506 CB TRP A 560 7.561 7.137 5.078 1.00 0.00 C ATOM 507 CG TRP A 560 7.973 8.540 4.756 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.877 8.933 3.811 1.00 0.00 C ATOM 509 CD2 TRP A 560 7.498 9.739 5.380 1.00 0.00 C ATOM 510 NE1 TRP A 560 8.992 10.302 3.809 1.00 0.00 N ATOM 511 CE2 TRP A 560 8.155 10.820 4.763 1.00 0.00 C ATOM 512 CE3 TRP A 560 6.579 10.003 6.400 1.00 0.00 C ATOM 513 CZ2 TRP A 560 7.923 12.142 5.133 1.00 0.00 C ATOM 514 CZ3 TRP A 560 6.349 11.316 6.766 1.00 0.00 C ATOM 515 CH2 TRP A 560 7.019 12.371 6.134 1.00 0.00 C ATOM 0 H TRP A 560 8.314 4.781 5.032 1.00 0.00 H new ATOM 0 HA TRP A 560 9.277 7.101 6.373 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.666 6.521 4.185 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.505 7.129 5.349 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.422 8.265 3.160 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.601 10.845 3.197 1.00 0.00 H new ATOM 0 HE3 TRP A 560 6.058 9.196 6.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 8.438 12.957 4.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 5.641 11.532 7.552 1.00 0.00 H new ATOM 0 HH2 TRP A 560 6.818 13.386 6.443 1.00 0.00 H new ATOM 526 N HIS A 561 6.590 5.620 7.596 1.00 0.00 N ATOM 527 CA HIS A 561 5.741 5.527 8.777 1.00 0.00 C ATOM 528 C HIS A 561 6.572 5.243 10.024 1.00 0.00 C ATOM 529 O HIS A 561 6.347 5.835 11.080 1.00 0.00 O ATOM 530 CB HIS A 561 4.689 4.431 8.590 1.00 0.00 C ATOM 531 CG HIS A 561 3.511 4.866 7.775 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.450 5.584 8.282 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.238 4.672 6.460 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.584 5.798 7.282 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.016 5.266 6.155 1.00 0.00 N ATOM 0 H HIS A 561 6.372 4.942 6.866 1.00 0.00 H new ATOM 0 HA HIS A 561 5.238 6.485 8.908 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.154 3.570 8.110 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.341 4.101 9.569 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.868 4.142 5.761 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.653 6.336 7.385 1.00 0.00 H new ATOM 0 HE2 HIS A 561 1.551 5.286 5.247 1.00 0.00 H new ATOM 543 N THR A 562 7.533 4.335 9.894 1.00 0.00 N ATOM 544 CA THR A 562 8.398 3.973 11.011 1.00 0.00 C ATOM 545 C THR A 562 9.432 5.064 11.272 1.00 0.00 C ATOM 546 O THR A 562 9.826 5.299 12.415 1.00 0.00 O ATOM 547 CB THR A 562 9.102 2.645 10.728 1.00 0.00 C ATOM 548 OG1 THR A 562 9.927 2.749 9.582 1.00 0.00 O ATOM 549 CG2 THR A 562 8.144 1.496 10.501 1.00 0.00 C ATOM 0 H THR A 562 7.733 3.836 9.027 1.00 0.00 H new ATOM 0 HA THR A 562 7.777 3.865 11.900 1.00 0.00 H new ATOM 0 HB THR A 562 9.691 2.435 11.621 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.747 3.597 9.125 1.00 0.00 H new ATOM 0 HG21 THR A 562 8.709 0.584 10.306 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.526 1.357 11.388 1.00 0.00 H new ATOM 0 HG23 THR A 562 7.506 1.718 9.645 1.00 0.00 H new