USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 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 105:sc= -1.61 USER MOD Set 1.2: A 544 CYS SG : rot 120:sc= 0.0709 USER MOD Set 1.3: A 546 LYS NZ :NH3+ -111:sc= 0.0118 (180deg=0) USER MOD Set 1.4: A 557 HIS : no HE2:sc= -2.01 K(o=-6,f=-12!) USER MOD Set 1.5: A 561 HIS : no HD1:sc= -2.42 K(o=-6,f=-15!) USER MOD Set 2.1: A 537 HIS : no HE2:sc= -6.94 K(o=-6.9,f=-11!) USER MOD Set 2.2: A 551 THR OG1 : rot 180:sc= 0.0586 USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=-0.41) 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 548 TYR OH : rot 15:sc= -2.22 USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -0.261 X(o=-0.26,f=-0.61) USER MOD Single : A 562 THR OG1 : rot 5:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -4.886 -2.355 -5.747 1.00 0.00 N ATOM 120 CA GLN A 536 -4.919 -1.103 -4.987 1.00 0.00 C ATOM 121 C GLN A 536 -4.379 -1.311 -3.577 1.00 0.00 C ATOM 122 O GLN A 536 -4.982 -2.014 -2.766 1.00 0.00 O ATOM 123 CB GLN A 536 -6.339 -0.525 -4.922 1.00 0.00 C ATOM 124 CG GLN A 536 -7.074 -0.555 -6.253 1.00 0.00 C ATOM 125 CD GLN A 536 -8.251 0.400 -6.288 1.00 0.00 C ATOM 126 OE1 GLN A 536 -8.833 0.725 -5.253 1.00 0.00 O ATOM 127 NE2 GLN A 536 -8.610 0.852 -7.484 1.00 0.00 N ATOM 0 HA GLN A 536 -4.282 -0.389 -5.508 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.916 -1.085 -4.186 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -6.286 0.505 -4.569 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -6.380 -0.300 -7.054 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -7.426 -1.568 -6.447 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -8.099 0.556 -8.316 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -9.397 1.495 -7.571 1.00 0.00 H new ATOM 136 N HIS A 537 -3.237 -0.695 -3.295 1.00 0.00 N ATOM 137 CA HIS A 537 -2.608 -0.811 -1.986 1.00 0.00 C ATOM 138 C HIS A 537 -3.115 0.272 -1.040 1.00 0.00 C ATOM 139 O HIS A 537 -2.896 1.462 -1.268 1.00 0.00 O ATOM 140 CB HIS A 537 -1.088 -0.715 -2.119 1.00 0.00 C ATOM 141 CG HIS A 537 -0.474 -1.887 -2.820 1.00 0.00 C ATOM 142 ND1 HIS A 537 -1.172 -3.017 -3.183 1.00 0.00 N ATOM 143 CD2 HIS A 537 0.805 -2.090 -3.228 1.00 0.00 C ATOM 144 CE1 HIS A 537 -0.316 -3.853 -3.786 1.00 0.00 C ATOM 145 NE2 HIS A 537 0.897 -3.337 -3.839 1.00 0.00 N ATOM 0 H HIS A 537 -2.728 -0.109 -3.957 1.00 0.00 H new ATOM 0 HA HIS A 537 -2.870 -1.784 -1.570 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.836 0.196 -2.662 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.649 -0.626 -1.125 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -2.165 -3.187 -3.022 1.00 0.00 H new ATOM 0 HD2 HIS A 537 1.621 -1.394 -3.099 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -0.584 -4.823 -4.178 1.00 0.00 H new ATOM 153 N ILE A 538 -3.790 -0.149 0.023 1.00 0.00 N ATOM 154 CA ILE A 538 -4.326 0.784 1.007 1.00 0.00 C ATOM 155 C ILE A 538 -3.551 0.698 2.316 1.00 0.00 C ATOM 156 O ILE A 538 -3.428 -0.375 2.907 1.00 0.00 O ATOM 157 CB ILE A 538 -5.818 0.514 1.284 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.599 0.439 -0.029 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.394 1.594 2.188 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.635 -0.664 -0.052 1.00 0.00 C ATOM 0 H ILE A 538 -3.979 -1.131 0.226 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.221 1.785 0.589 1.00 0.00 H new ATOM 0 HB ILE A 538 -5.908 -0.445 1.794 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.093 1.395 -0.204 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.899 0.287 -0.851 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.448 1.389 2.374 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.854 1.603 3.135 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.293 2.565 1.704 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.151 -0.659 -1.012 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -7.145 -1.627 0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -8.357 -0.502 0.748 1.00 0.00 H new ATOM 172 N CYS A 539 -3.027 1.834 2.764 1.00 0.00 N ATOM 173 CA CYS A 539 -2.259 1.887 4.004 1.00 0.00 C ATOM 174 C CYS A 539 -3.041 1.275 5.163 1.00 0.00 C ATOM 175 O CYS A 539 -3.932 1.909 5.728 1.00 0.00 O ATOM 176 CB CYS A 539 -1.883 3.333 4.335 1.00 0.00 C ATOM 177 SG CYS A 539 -0.196 3.533 4.953 1.00 0.00 S ATOM 0 H CYS A 539 -3.120 2.731 2.287 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.349 1.304 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.006 3.943 3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.580 3.717 5.080 1.00 0.00 H new ATOM 0 HG CYS A 539 0.551 4.042 4.019 1.00 0.00 H new ATOM 182 N HIS A 540 -2.698 0.039 5.512 1.00 0.00 N ATOM 183 CA HIS A 540 -3.365 -0.660 6.604 1.00 0.00 C ATOM 184 C HIS A 540 -3.246 0.128 7.905 1.00 0.00 C ATOM 185 O HIS A 540 -4.129 0.070 8.760 1.00 0.00 O ATOM 186 CB HIS A 540 -2.769 -2.060 6.781 1.00 0.00 C ATOM 187 CG HIS A 540 -3.756 -3.162 6.550 1.00 0.00 C ATOM 188 ND1 HIS A 540 -4.069 -3.665 5.306 1.00 0.00 N ATOM 189 CD2 HIS A 540 -4.509 -3.861 7.437 1.00 0.00 C ATOM 190 CE1 HIS A 540 -4.982 -4.632 5.472 1.00 0.00 C ATOM 191 NE2 HIS A 540 -5.283 -4.791 6.747 1.00 0.00 N ATOM 0 H HIS A 540 -1.962 -0.499 5.054 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.422 -0.754 6.353 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.934 -2.181 6.091 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -2.365 -2.150 7.790 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -4.508 -3.719 8.508 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -5.415 -5.207 4.667 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -5.945 -5.457 7.145 1.00 0.00 H new ATOM 199 N ILE A 541 -2.149 0.865 8.046 1.00 0.00 N ATOM 200 CA ILE A 541 -1.917 1.667 9.241 1.00 0.00 C ATOM 201 C ILE A 541 -2.960 2.772 9.367 1.00 0.00 C ATOM 202 O ILE A 541 -3.171 3.549 8.436 1.00 0.00 O ATOM 203 CB ILE A 541 -0.510 2.300 9.232 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.555 1.235 8.966 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.236 3.009 10.551 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.724 1.741 8.150 1.00 0.00 C ATOM 0 H ILE A 541 -1.408 0.923 7.348 1.00 0.00 H new ATOM 0 HA ILE A 541 -1.996 0.995 10.095 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.469 3.036 8.429 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.924 0.856 9.919 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.095 0.395 8.445 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.761 3.450 10.527 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -0.976 3.794 10.703 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.296 2.291 11.369 1.00 0.00 H new ATOM 0 HD11 ILE A 541 2.440 0.933 8.000 1.00 0.00 H new ATOM 0 HD12 ILE A 541 1.367 2.094 7.182 1.00 0.00 H new ATOM 0 HD13 ILE A 541 2.209 2.562 8.679 1.00 0.00 H new ATOM 218 N GLN A 542 -3.610 2.837 10.525 1.00 0.00 N ATOM 219 CA GLN A 542 -4.632 3.848 10.770 1.00 0.00 C ATOM 220 C GLN A 542 -4.045 5.252 10.658 1.00 0.00 C ATOM 221 O GLN A 542 -3.350 5.718 11.561 1.00 0.00 O ATOM 222 CB GLN A 542 -5.255 3.648 12.154 1.00 0.00 C ATOM 223 CG GLN A 542 -6.775 3.624 12.137 1.00 0.00 C ATOM 224 CD GLN A 542 -7.375 3.706 13.527 1.00 0.00 C ATOM 225 OE1 GLN A 542 -7.211 4.704 14.229 1.00 0.00 O ATOM 226 NE2 GLN A 542 -8.075 2.653 13.932 1.00 0.00 N ATOM 0 H GLN A 542 -3.447 2.203 11.307 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.408 3.738 10.012 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -4.889 2.712 12.576 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -4.919 4.448 12.814 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -7.141 4.457 11.538 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -7.115 2.709 11.652 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -8.185 1.847 13.317 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -8.502 2.650 14.858 1.00 0.00 H new ATOM 235 N GLY A 543 -4.329 5.919 9.544 1.00 0.00 N ATOM 236 CA GLY A 543 -3.820 7.262 9.336 1.00 0.00 C ATOM 237 C GLY A 543 -3.779 7.648 7.870 1.00 0.00 C ATOM 238 O GLY A 543 -4.489 8.558 7.442 1.00 0.00 O ATOM 0 H GLY A 543 -4.902 5.554 8.783 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -4.445 7.972 9.878 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -2.817 7.336 9.756 1.00 0.00 H new ATOM 242 N CYS A 544 -2.944 6.957 7.099 1.00 0.00 N ATOM 243 CA CYS A 544 -2.813 7.236 5.674 1.00 0.00 C ATOM 244 C CYS A 544 -4.096 6.879 4.929 1.00 0.00 C ATOM 245 O CYS A 544 -5.136 6.639 5.543 1.00 0.00 O ATOM 246 CB CYS A 544 -1.632 6.458 5.089 1.00 0.00 C ATOM 247 SG CYS A 544 -0.322 7.507 4.416 1.00 0.00 S ATOM 0 H CYS A 544 -2.349 6.201 7.437 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.631 8.304 5.552 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.210 5.820 5.866 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.998 5.800 4.301 1.00 0.00 H new ATOM 0 HG CYS A 544 0.790 7.270 5.046 1.00 0.00 H new ATOM 252 N GLY A 545 -4.016 6.849 3.603 1.00 0.00 N ATOM 253 CA GLY A 545 -5.177 6.522 2.797 1.00 0.00 C ATOM 254 C GLY A 545 -4.922 6.696 1.313 1.00 0.00 C ATOM 255 O GLY A 545 -5.788 7.172 0.579 1.00 0.00 O ATOM 0 H GLY A 545 -3.167 7.045 3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.473 5.491 2.993 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.012 7.155 3.095 1.00 0.00 H new ATOM 259 N LYS A 546 -3.730 6.309 0.869 1.00 0.00 N ATOM 260 CA LYS A 546 -3.366 6.424 -0.537 1.00 0.00 C ATOM 261 C LYS A 546 -3.734 5.153 -1.298 1.00 0.00 C ATOM 262 O LYS A 546 -4.428 4.283 -0.771 1.00 0.00 O ATOM 263 CB LYS A 546 -1.868 6.707 -0.677 1.00 0.00 C ATOM 264 CG LYS A 546 -0.983 5.557 -0.219 1.00 0.00 C ATOM 265 CD LYS A 546 0.065 6.021 0.780 1.00 0.00 C ATOM 266 CE LYS A 546 0.977 7.081 0.182 1.00 0.00 C ATOM 267 NZ LYS A 546 1.184 8.224 1.113 1.00 0.00 N ATOM 0 H LYS A 546 -3.001 5.914 1.463 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.924 7.256 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -1.646 6.932 -1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.620 7.597 -0.099 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.600 4.781 0.234 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.491 5.110 -1.083 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.428 6.422 1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.661 5.168 1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.940 6.634 -0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.547 7.446 -0.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 0.712 9.070 0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.783 7.991 2.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 2.202 8.411 1.212 1.00 0.00 H new ATOM 281 N VAL A 547 -3.267 5.052 -2.538 1.00 0.00 N ATOM 282 CA VAL A 547 -3.550 3.887 -3.367 1.00 0.00 C ATOM 283 C VAL A 547 -2.453 3.668 -4.403 1.00 0.00 C ATOM 284 O VAL A 547 -2.120 4.572 -5.169 1.00 0.00 O ATOM 285 CB VAL A 547 -4.902 4.030 -4.093 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.266 2.738 -4.806 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.995 4.434 -3.114 1.00 0.00 C ATOM 0 H VAL A 547 -2.691 5.762 -2.990 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.592 3.027 -2.699 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.809 4.816 -4.842 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.224 2.859 -5.312 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.496 2.497 -5.539 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.340 1.929 -4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.942 4.530 -3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.089 3.673 -2.339 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.738 5.389 -2.655 1.00 0.00 H new ATOM 297 N TYR A 548 -1.894 2.462 -4.420 1.00 0.00 N ATOM 298 CA TYR A 548 -0.834 2.124 -5.363 1.00 0.00 C ATOM 299 C TYR A 548 -1.142 0.815 -6.082 1.00 0.00 C ATOM 300 O TYR A 548 -1.873 -0.031 -5.567 1.00 0.00 O ATOM 301 CB TYR A 548 0.509 2.014 -4.639 1.00 0.00 C ATOM 302 CG TYR A 548 0.969 3.306 -4.003 1.00 0.00 C ATOM 303 CD1 TYR A 548 0.747 4.530 -4.624 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.629 3.302 -2.780 1.00 0.00 C ATOM 305 CE1 TYR A 548 1.168 5.711 -4.043 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.052 4.478 -2.193 1.00 0.00 C ATOM 307 CZ TYR A 548 1.820 5.680 -2.828 1.00 0.00 C ATOM 308 OH TYR A 548 2.240 6.854 -2.247 1.00 0.00 O ATOM 0 H TYR A 548 -2.157 1.703 -3.792 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.776 2.922 -6.103 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.433 1.247 -3.868 1.00 0.00 H new ATOM 0 HB3 TYR A 548 1.267 1.679 -5.348 1.00 0.00 H new ATOM 0 HD1 TYR A 548 0.237 4.558 -5.576 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.814 2.363 -2.280 1.00 0.00 H new ATOM 0 HE1 TYR A 548 0.987 6.654 -4.538 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.562 4.457 -1.241 1.00 0.00 H new ATOM 0 HH TYR A 548 1.801 7.612 -2.687 1.00 0.00 H new ATOM 318 N GLY A 549 -0.578 0.654 -7.274 1.00 0.00 N ATOM 319 CA GLY A 549 -0.802 -0.555 -8.044 1.00 0.00 C ATOM 320 C GLY A 549 0.436 -1.427 -8.130 1.00 0.00 C ATOM 321 O GLY A 549 0.578 -2.225 -9.057 1.00 0.00 O ATOM 0 H GLY A 549 0.031 1.340 -7.721 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -1.613 -1.125 -7.591 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -1.124 -0.287 -9.050 1.00 0.00 H new ATOM 325 N LYS A 550 1.336 -1.276 -7.162 1.00 0.00 N ATOM 326 CA LYS A 550 2.568 -2.056 -7.135 1.00 0.00 C ATOM 327 C LYS A 550 3.028 -2.298 -5.700 1.00 0.00 C ATOM 328 O LYS A 550 3.048 -1.379 -4.882 1.00 0.00 O ATOM 329 CB LYS A 550 3.666 -1.339 -7.926 1.00 0.00 C ATOM 330 CG LYS A 550 4.318 -2.209 -8.988 1.00 0.00 C ATOM 331 CD LYS A 550 5.111 -1.374 -9.981 1.00 0.00 C ATOM 332 CE LYS A 550 4.942 -1.887 -11.402 1.00 0.00 C ATOM 333 NZ LYS A 550 5.202 -0.824 -12.412 1.00 0.00 N ATOM 0 H LYS A 550 1.235 -0.621 -6.387 1.00 0.00 H new ATOM 0 HA LYS A 550 2.369 -3.022 -7.599 1.00 0.00 H new ATOM 0 HB2 LYS A 550 3.241 -0.456 -8.403 1.00 0.00 H new ATOM 0 HB3 LYS A 550 4.432 -0.990 -7.234 1.00 0.00 H new ATOM 0 HG2 LYS A 550 4.978 -2.934 -8.511 1.00 0.00 H new ATOM 0 HG3 LYS A 550 3.552 -2.775 -9.517 1.00 0.00 H new ATOM 0 HD2 LYS A 550 4.784 -0.335 -9.927 1.00 0.00 H new ATOM 0 HD3 LYS A 550 6.167 -1.391 -9.710 1.00 0.00 H new ATOM 0 HE2 LYS A 550 5.623 -2.721 -11.570 1.00 0.00 H new ATOM 0 HE3 LYS A 550 3.930 -2.271 -11.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 5.076 -1.215 -13.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 4.536 -0.038 -12.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 6.176 -0.475 -12.306 1.00 0.00 H new ATOM 347 N THR A 551 3.396 -3.540 -5.403 1.00 0.00 N ATOM 348 CA THR A 551 3.856 -3.902 -4.067 1.00 0.00 C ATOM 349 C THR A 551 5.228 -3.302 -3.780 1.00 0.00 C ATOM 350 O THR A 551 5.543 -2.969 -2.638 1.00 0.00 O ATOM 351 CB THR A 551 3.910 -5.423 -3.918 1.00 0.00 C ATOM 352 OG1 THR A 551 3.046 -6.050 -4.850 1.00 0.00 O ATOM 353 CG2 THR A 551 3.521 -5.904 -2.537 1.00 0.00 C ATOM 0 H THR A 551 3.385 -4.312 -6.069 1.00 0.00 H new ATOM 0 HA THR A 551 3.146 -3.498 -3.345 1.00 0.00 H new ATOM 0 HB THR A 551 4.950 -5.693 -4.100 1.00 0.00 H new ATOM 0 HG1 THR A 551 3.096 -7.022 -4.740 1.00 0.00 H new ATOM 0 HG21 THR A 551 3.581 -6.992 -2.500 1.00 0.00 H new ATOM 0 HG22 THR A 551 4.200 -5.478 -1.799 1.00 0.00 H new ATOM 0 HG23 THR A 551 2.501 -5.589 -2.316 1.00 0.00 H new ATOM 361 N SER A 552 6.042 -3.167 -4.823 1.00 0.00 N ATOM 362 CA SER A 552 7.381 -2.606 -4.678 1.00 0.00 C ATOM 363 C SER A 552 7.324 -1.222 -4.042 1.00 0.00 C ATOM 364 O SER A 552 8.249 -0.812 -3.342 1.00 0.00 O ATOM 365 CB SER A 552 8.079 -2.531 -6.037 1.00 0.00 C ATOM 366 OG SER A 552 8.836 -3.703 -6.286 1.00 0.00 O ATOM 0 H SER A 552 5.798 -3.438 -5.776 1.00 0.00 H new ATOM 0 HA SER A 552 7.953 -3.263 -4.023 1.00 0.00 H new ATOM 0 HB2 SER A 552 7.337 -2.400 -6.824 1.00 0.00 H new ATOM 0 HB3 SER A 552 8.732 -1.659 -6.066 1.00 0.00 H new ATOM 0 HG SER A 552 9.271 -3.632 -7.161 1.00 0.00 H new ATOM 372 N HIS A 553 6.229 -0.509 -4.282 1.00 0.00 N ATOM 373 CA HIS A 553 6.051 0.824 -3.721 1.00 0.00 C ATOM 374 C HIS A 553 5.700 0.732 -2.239 1.00 0.00 C ATOM 375 O HIS A 553 6.021 1.626 -1.457 1.00 0.00 O ATOM 376 CB HIS A 553 4.957 1.581 -4.477 1.00 0.00 C ATOM 377 CG HIS A 553 5.479 2.707 -5.316 1.00 0.00 C ATOM 378 ND1 HIS A 553 6.776 2.788 -5.771 1.00 0.00 N ATOM 379 CD2 HIS A 553 4.848 3.814 -5.784 1.00 0.00 C ATOM 380 CE1 HIS A 553 6.892 3.916 -6.485 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.749 4.575 -6.524 1.00 0.00 N ATOM 0 H HIS A 553 5.453 -0.832 -4.860 1.00 0.00 H new ATOM 0 HA HIS A 553 6.988 1.371 -3.826 1.00 0.00 H new ATOM 0 HB2 HIS A 553 4.418 0.882 -5.116 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.238 1.976 -3.760 1.00 0.00 H new ATOM 0 HD2 HIS A 553 3.812 4.065 -5.610 1.00 0.00 H new ATOM 0 HE1 HIS A 553 7.802 4.243 -6.966 1.00 0.00 H new ATOM 0 HE2 HIS A 553 5.564 5.459 -6.998 1.00 0.00 H new ATOM 389 N LEU A 554 5.043 -0.361 -1.862 1.00 0.00 N ATOM 390 CA LEU A 554 4.652 -0.577 -0.475 1.00 0.00 C ATOM 391 C LEU A 554 5.878 -0.644 0.429 1.00 0.00 C ATOM 392 O LEU A 554 5.879 -0.097 1.531 1.00 0.00 O ATOM 393 CB LEU A 554 3.835 -1.866 -0.345 1.00 0.00 C ATOM 394 CG LEU A 554 2.593 -1.755 0.544 1.00 0.00 C ATOM 395 CD1 LEU A 554 1.326 -1.850 -0.291 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.605 -2.832 1.620 1.00 0.00 C ATOM 0 H LEU A 554 4.771 -1.110 -2.498 1.00 0.00 H new ATOM 0 HA LEU A 554 4.036 0.266 -0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 554 3.524 -2.184 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 554 4.480 -2.649 0.053 1.00 0.00 H new ATOM 0 HG LEU A 554 2.610 -0.781 1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 554 0.455 -1.769 0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 554 1.310 -1.041 -1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 554 1.303 -2.808 -0.810 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.714 -2.736 2.241 1.00 0.00 H new ATOM 0 HD22 LEU A 554 2.615 -3.816 1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.494 -2.717 2.240 1.00 0.00 H new ATOM 408 N ARG A 555 6.921 -1.319 -0.045 1.00 0.00 N ATOM 409 CA ARG A 555 8.153 -1.459 0.722 1.00 0.00 C ATOM 410 C ARG A 555 8.790 -0.095 0.987 1.00 0.00 C ATOM 411 O ARG A 555 9.216 0.196 2.104 1.00 0.00 O ATOM 412 CB ARG A 555 9.139 -2.378 -0.016 1.00 0.00 C ATOM 413 CG ARG A 555 10.125 -1.642 -0.914 1.00 0.00 C ATOM 414 CD ARG A 555 11.009 -2.605 -1.690 1.00 0.00 C ATOM 415 NE ARG A 555 12.162 -1.929 -2.281 1.00 0.00 N ATOM 416 CZ ARG A 555 13.269 -2.555 -2.674 1.00 0.00 C ATOM 417 NH1 ARG A 555 13.375 -3.872 -2.553 1.00 0.00 N ATOM 418 NH2 ARG A 555 14.274 -1.861 -3.191 1.00 0.00 N ATOM 0 H ARG A 555 6.937 -1.777 -0.956 1.00 0.00 H new ATOM 0 HA ARG A 555 7.907 -1.910 1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 555 9.697 -2.958 0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 555 8.574 -3.088 -0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 555 9.578 -1.008 -1.612 1.00 0.00 H new ATOM 0 HG3 ARG A 555 10.748 -0.985 -0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 555 11.354 -3.397 -1.026 1.00 0.00 H new ATOM 0 HD3 ARG A 555 10.424 -3.081 -2.477 1.00 0.00 H new ATOM 0 HE ARG A 555 12.116 -0.917 -2.399 1.00 0.00 H new ATOM 0 HH11 ARG A 555 12.605 -4.411 -2.157 1.00 0.00 H new ATOM 0 HH12 ARG A 555 14.226 -4.345 -2.856 1.00 0.00 H new ATOM 0 HH21 ARG A 555 14.198 -0.848 -3.287 1.00 0.00 H new ATOM 0 HH22 ARG A 555 15.123 -2.340 -3.492 1.00 0.00 H new ATOM 432 N ALA A 556 8.855 0.733 -0.052 1.00 0.00 N ATOM 433 CA ALA A 556 9.443 2.060 0.062 1.00 0.00 C ATOM 434 C ALA A 556 8.589 2.968 0.938 1.00 0.00 C ATOM 435 O ALA A 556 9.109 3.823 1.655 1.00 0.00 O ATOM 436 CB ALA A 556 9.626 2.674 -1.318 1.00 0.00 C ATOM 0 H ALA A 556 8.506 0.506 -0.983 1.00 0.00 H new ATOM 0 HA ALA A 556 10.419 1.958 0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.066 3.666 -1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.285 2.042 -1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.658 2.754 -1.812 1.00 0.00 H new ATOM 442 N HIS A 557 7.276 2.781 0.871 1.00 0.00 N ATOM 443 CA HIS A 557 6.351 3.584 1.653 1.00 0.00 C ATOM 444 C HIS A 557 6.270 3.084 3.094 1.00 0.00 C ATOM 445 O HIS A 557 6.163 3.876 4.030 1.00 0.00 O ATOM 446 CB HIS A 557 4.961 3.567 1.012 1.00 0.00 C ATOM 447 CG HIS A 557 3.916 4.259 1.830 1.00 0.00 C ATOM 448 ND1 HIS A 557 4.113 5.465 2.465 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.645 3.886 2.123 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.983 5.779 3.112 1.00 0.00 C ATOM 451 NE2 HIS A 557 2.061 4.852 2.936 1.00 0.00 N ATOM 0 H HIS A 557 6.830 2.078 0.281 1.00 0.00 H new ATOM 0 HA HIS A 557 6.724 4.608 1.668 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.016 4.041 0.032 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.658 2.533 0.849 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.968 6.021 2.446 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.163 2.983 1.780 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.845 6.674 3.701 1.00 0.00 H new ATOM 459 N LEU A 558 6.314 1.766 3.264 1.00 0.00 N ATOM 460 CA LEU A 558 6.238 1.166 4.592 1.00 0.00 C ATOM 461 C LEU A 558 7.400 1.625 5.467 1.00 0.00 C ATOM 462 O LEU A 558 7.218 1.922 6.648 1.00 0.00 O ATOM 463 CB LEU A 558 6.234 -0.361 4.489 1.00 0.00 C ATOM 464 CG LEU A 558 5.727 -1.092 5.733 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.218 -1.265 5.672 1.00 0.00 C ATOM 466 CD2 LEU A 558 6.415 -2.442 5.877 1.00 0.00 C ATOM 0 H LEU A 558 6.402 1.095 2.501 1.00 0.00 H new ATOM 0 HA LEU A 558 5.307 1.494 5.055 1.00 0.00 H new ATOM 0 HB2 LEU A 558 5.617 -0.651 3.639 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.248 -0.698 4.276 1.00 0.00 H new ATOM 0 HG LEU A 558 5.968 -0.489 6.608 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.875 -1.787 6.565 1.00 0.00 H new ATOM 0 HD12 LEU A 558 3.741 -0.286 5.618 1.00 0.00 H new ATOM 0 HD13 LEU A 558 3.954 -1.846 4.788 1.00 0.00 H new ATOM 0 HD21 LEU A 558 6.042 -2.948 6.768 1.00 0.00 H new ATOM 0 HD22 LEU A 558 6.206 -3.053 4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 558 7.491 -2.294 5.968 1.00 0.00 H new ATOM 478 N ARG A 559 8.593 1.681 4.883 1.00 0.00 N ATOM 479 CA ARG A 559 9.781 2.104 5.616 1.00 0.00 C ATOM 480 C ARG A 559 9.604 3.514 6.170 1.00 0.00 C ATOM 481 O ARG A 559 10.167 3.857 7.210 1.00 0.00 O ATOM 482 CB ARG A 559 11.015 2.046 4.712 1.00 0.00 C ATOM 483 CG ARG A 559 10.917 2.938 3.486 1.00 0.00 C ATOM 484 CD ARG A 559 12.286 3.422 3.037 1.00 0.00 C ATOM 485 NE ARG A 559 12.216 4.717 2.364 1.00 0.00 N ATOM 486 CZ ARG A 559 13.283 5.395 1.948 1.00 0.00 C ATOM 487 NH1 ARG A 559 14.503 4.906 2.135 1.00 0.00 N ATOM 488 NH2 ARG A 559 13.131 6.565 1.343 1.00 0.00 N ATOM 0 H ARG A 559 8.762 1.439 3.907 1.00 0.00 H new ATOM 0 HA ARG A 559 9.924 1.420 6.453 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.892 2.334 5.291 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.170 1.016 4.390 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.439 2.390 2.674 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.282 3.795 3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.945 3.498 3.902 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.727 2.687 2.364 1.00 0.00 H new ATOM 0 HE ARG A 559 11.295 5.125 2.204 1.00 0.00 H new ATOM 0 HH11 ARG A 559 14.626 4.006 2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 559 15.317 5.430 1.814 1.00 0.00 H new ATOM 0 HH21 ARG A 559 12.196 6.946 1.196 1.00 0.00 H new ATOM 0 HH22 ARG A 559 13.949 7.084 1.024 1.00 0.00 H new ATOM 502 N TRP A 560 8.816 4.326 5.473 1.00 0.00 N ATOM 503 CA TRP A 560 8.563 5.697 5.901 1.00 0.00 C ATOM 504 C TRP A 560 7.712 5.721 7.167 1.00 0.00 C ATOM 505 O TRP A 560 7.884 6.586 8.026 1.00 0.00 O ATOM 506 CB TRP A 560 7.863 6.481 4.789 1.00 0.00 C ATOM 507 CG TRP A 560 8.339 7.898 4.666 1.00 0.00 C ATOM 508 CD1 TRP A 560 9.120 8.582 5.554 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.062 8.806 3.593 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.345 9.858 5.098 1.00 0.00 N ATOM 511 CE2 TRP A 560 8.707 10.020 3.897 1.00 0.00 C ATOM 512 CE3 TRP A 560 7.332 8.709 2.405 1.00 0.00 C ATOM 513 CZ2 TRP A 560 8.643 11.128 3.055 1.00 0.00 C ATOM 514 CZ3 TRP A 560 7.270 9.810 1.571 1.00 0.00 C ATOM 515 CH2 TRP A 560 7.922 11.005 1.899 1.00 0.00 C ATOM 0 H TRP A 560 8.342 4.059 4.610 1.00 0.00 H new ATOM 0 HA TRP A 560 9.522 6.167 6.118 1.00 0.00 H new ATOM 0 HB2 TRP A 560 8.021 5.969 3.840 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.789 6.482 4.976 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.504 8.179 6.479 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.898 10.570 5.576 1.00 0.00 H new ATOM 0 HE3 TRP A 560 6.826 7.791 2.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 9.145 12.051 3.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 6.709 9.747 0.650 1.00 0.00 H new ATOM 0 HH2 TRP A 560 7.854 11.847 1.226 1.00 0.00 H new ATOM 526 N HIS A 561 6.795 4.765 7.274 1.00 0.00 N ATOM 527 CA HIS A 561 5.915 4.674 8.434 1.00 0.00 C ATOM 528 C HIS A 561 6.675 4.169 9.655 1.00 0.00 C ATOM 529 O HIS A 561 6.549 4.719 10.749 1.00 0.00 O ATOM 530 CB HIS A 561 4.737 3.745 8.134 1.00 0.00 C ATOM 531 CG HIS A 561 3.611 4.420 7.416 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.691 5.242 8.030 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.264 4.384 6.104 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.833 5.670 7.093 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.137 5.178 5.908 1.00 0.00 N ATOM 0 H HIS A 561 6.642 4.042 6.571 1.00 0.00 H new ATOM 0 HA HIS A 561 5.537 5.673 8.651 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.090 2.907 7.533 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.364 3.331 9.071 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.780 3.828 5.335 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.001 6.332 7.284 1.00 0.00 H new ATOM 0 HE2 HIS A 561 1.647 5.345 5.029 1.00 0.00 H new ATOM 543 N THR A 562 7.464 3.117 9.461 1.00 0.00 N ATOM 544 CA THR A 562 8.245 2.537 10.547 1.00 0.00 C ATOM 545 C THR A 562 9.197 3.568 11.145 1.00 0.00 C ATOM 546 O THR A 562 10.260 3.842 10.588 1.00 0.00 O ATOM 547 CB THR A 562 9.034 1.327 10.045 1.00 0.00 C ATOM 548 OG1 THR A 562 10.129 1.739 9.246 1.00 0.00 O ATOM 549 CG2 THR A 562 8.200 0.370 9.222 1.00 0.00 C ATOM 0 H THR A 562 7.579 2.649 8.562 1.00 0.00 H new ATOM 0 HA THR A 562 7.554 2.214 11.326 1.00 0.00 H new ATOM 0 HB THR A 562 9.373 0.810 10.943 1.00 0.00 H new ATOM 0 HG1 THR A 562 10.190 2.717 9.254 1.00 0.00 H new ATOM 0 HG21 THR A 562 8.820 -0.466 8.897 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.374 -0.004 9.826 1.00 0.00 H new ATOM 0 HG23 THR A 562 7.805 0.890 8.349 1.00 0.00 H new