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 539 CYS SG : rot 114:sc= -1.61 USER MOD Set 1.2: A 544 CYS SG : rot -150:sc= -0.915 USER MOD Set 1.3: A 548 TYR OH : rot 130:sc= 0 USER MOD Set 1.4: A 557 HIS : no HE2:sc= -0.49 K(o=-11,f=-13) USER MOD Set 1.5: A 561 HIS : no HE2:sc= -7.58! C(o=-11!,f=-17!) USER MOD Set 2.1: A 537 HIS : no HD1:sc= -0.455 K(o=-0.45,f=-1.4) USER MOD Set 2.2: A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=0.45) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 542 GLN : amide:sc= -0.0837 K(o=-0.084,f=-1.1) 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 USER MOD Single : A 553 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 562 THR OG1 : rot 45:sc= 0.695 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -7.135 -3.389 -4.152 1.00 0.00 N ATOM 120 CA GLN A 536 -6.454 -2.135 -3.851 1.00 0.00 C ATOM 121 C GLN A 536 -5.743 -2.211 -2.504 1.00 0.00 C ATOM 122 O GLN A 536 -6.276 -2.761 -1.540 1.00 0.00 O ATOM 123 CB GLN A 536 -7.452 -0.976 -3.849 1.00 0.00 C ATOM 124 CG GLN A 536 -8.358 -0.951 -5.070 1.00 0.00 C ATOM 125 CD GLN A 536 -9.750 -1.473 -4.773 1.00 0.00 C ATOM 126 OE1 GLN A 536 -9.968 -2.682 -4.691 1.00 0.00 O ATOM 127 NE2 GLN A 536 -10.702 -0.561 -4.611 1.00 0.00 N ATOM 0 HA GLN A 536 -5.707 -1.961 -4.626 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -8.067 -1.039 -2.952 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -6.904 -0.035 -3.794 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -8.429 0.070 -5.444 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -7.910 -1.551 -5.863 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -10.476 0.431 -4.688 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -11.659 -0.852 -4.410 1.00 0.00 H new ATOM 136 N HIS A 537 -4.537 -1.656 -2.445 1.00 0.00 N ATOM 137 CA HIS A 537 -3.753 -1.662 -1.215 1.00 0.00 C ATOM 138 C HIS A 537 -3.756 -0.284 -0.561 1.00 0.00 C ATOM 139 O HIS A 537 -3.322 0.700 -1.160 1.00 0.00 O ATOM 140 CB HIS A 537 -2.316 -2.099 -1.504 1.00 0.00 C ATOM 141 CG HIS A 537 -2.224 -3.354 -2.315 1.00 0.00 C ATOM 142 ND1 HIS A 537 -3.274 -4.226 -2.501 1.00 0.00 N ATOM 143 CD2 HIS A 537 -1.176 -3.879 -2.999 1.00 0.00 C ATOM 144 CE1 HIS A 537 -2.841 -5.232 -3.273 1.00 0.00 C ATOM 145 NE2 HIS A 537 -1.574 -5.068 -3.604 1.00 0.00 N ATOM 0 H HIS A 537 -4.081 -1.197 -3.234 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.210 -2.372 -0.526 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -1.800 -1.297 -2.031 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -1.793 -2.247 -0.559 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -0.190 -3.444 -3.064 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -3.450 -6.068 -3.584 1.00 0.00 H new ATOM 0 HE2 HIS A 537 -1.004 -5.685 -4.183 1.00 0.00 H new ATOM 153 N ILE A 538 -4.247 -0.222 0.672 1.00 0.00 N ATOM 154 CA ILE A 538 -4.306 1.035 1.410 1.00 0.00 C ATOM 155 C ILE A 538 -3.591 0.917 2.751 1.00 0.00 C ATOM 156 O ILE A 538 -3.451 -0.178 3.297 1.00 0.00 O ATOM 157 CB ILE A 538 -5.763 1.474 1.654 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.566 1.403 0.354 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.803 2.880 2.233 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.348 0.118 0.195 1.00 0.00 C ATOM 0 H ILE A 538 -4.610 -1.027 1.182 1.00 0.00 H new ATOM 0 HA ILE A 538 -3.806 1.786 0.799 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.216 0.793 2.375 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.256 2.246 0.317 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.885 1.511 -0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.839 3.176 2.400 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.263 2.899 3.180 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.335 3.574 1.535 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -7.893 0.138 -0.749 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -6.662 -0.729 0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -8.054 0.017 1.019 1.00 0.00 H new ATOM 172 N CYS A 539 -3.141 2.051 3.280 1.00 0.00 N ATOM 173 CA CYS A 539 -2.440 2.071 4.559 1.00 0.00 C ATOM 174 C CYS A 539 -3.319 1.503 5.668 1.00 0.00 C ATOM 175 O CYS A 539 -4.432 1.976 5.897 1.00 0.00 O ATOM 176 CB CYS A 539 -2.012 3.498 4.909 1.00 0.00 C ATOM 177 SG CYS A 539 -0.384 3.607 5.688 1.00 0.00 S ATOM 0 H CYS A 539 -3.249 2.966 2.843 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.551 1.446 4.469 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.009 4.099 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.753 3.935 5.578 1.00 0.00 H new ATOM 0 HG CYS A 539 0.435 4.233 4.896 1.00 0.00 H new ATOM 182 N HIS A 540 -2.812 0.483 6.353 1.00 0.00 N ATOM 183 CA HIS A 540 -3.551 -0.152 7.437 1.00 0.00 C ATOM 184 C HIS A 540 -3.778 0.821 8.589 1.00 0.00 C ATOM 185 O HIS A 540 -4.775 0.729 9.305 1.00 0.00 O ATOM 186 CB HIS A 540 -2.802 -1.388 7.937 1.00 0.00 C ATOM 187 CG HIS A 540 -3.095 -2.625 7.146 1.00 0.00 C ATOM 188 ND1 HIS A 540 -2.365 -3.027 6.050 1.00 0.00 N ATOM 189 CD2 HIS A 540 -4.066 -3.560 7.313 1.00 0.00 C ATOM 190 CE1 HIS A 540 -2.903 -4.167 5.593 1.00 0.00 C ATOM 191 NE2 HIS A 540 -3.937 -4.533 6.326 1.00 0.00 N ATOM 0 H HIS A 540 -1.892 0.079 6.176 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.523 -0.456 7.049 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.730 -1.191 7.905 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -3.063 -1.564 8.981 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -4.818 -3.550 8.088 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -2.538 -4.714 4.737 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -4.521 -5.359 6.196 1.00 0.00 H new ATOM 199 N ILE A 541 -2.847 1.754 8.765 1.00 0.00 N ATOM 200 CA ILE A 541 -2.950 2.742 9.832 1.00 0.00 C ATOM 201 C ILE A 541 -3.899 3.872 9.448 1.00 0.00 C ATOM 202 O ILE A 541 -4.108 4.147 8.266 1.00 0.00 O ATOM 203 CB ILE A 541 -1.573 3.335 10.190 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.969 4.057 8.984 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.638 2.242 10.683 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.289 5.360 9.344 1.00 0.00 C ATOM 0 H ILE A 541 -2.014 1.846 8.183 1.00 0.00 H new ATOM 0 HA ILE A 541 -3.346 2.222 10.704 1.00 0.00 H new ATOM 0 HB ILE A 541 -1.707 4.062 10.991 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -0.246 3.400 8.501 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -1.756 4.255 8.256 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.330 2.676 10.932 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -1.063 1.772 11.570 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.510 1.493 9.901 1.00 0.00 H new ATOM 0 HD11 ILE A 541 0.117 5.820 8.443 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -1.013 6.034 9.800 1.00 0.00 H new ATOM 0 HD13 ILE A 541 0.520 5.166 10.048 1.00 0.00 H new ATOM 218 N GLN A 542 -4.472 4.521 10.455 1.00 0.00 N ATOM 219 CA GLN A 542 -5.402 5.619 10.231 1.00 0.00 C ATOM 220 C GLN A 542 -4.669 6.887 9.796 1.00 0.00 C ATOM 221 O GLN A 542 -5.264 7.783 9.198 1.00 0.00 O ATOM 222 CB GLN A 542 -6.210 5.895 11.499 1.00 0.00 C ATOM 223 CG GLN A 542 -7.281 4.853 11.776 1.00 0.00 C ATOM 224 CD GLN A 542 -7.503 4.625 13.259 1.00 0.00 C ATOM 225 OE1 GLN A 542 -7.101 5.438 14.091 1.00 0.00 O ATOM 226 NE2 GLN A 542 -8.146 3.513 13.597 1.00 0.00 N ATOM 0 H GLN A 542 -4.307 4.304 11.438 1.00 0.00 H new ATOM 0 HA GLN A 542 -6.079 5.325 9.429 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.531 5.941 12.350 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -6.681 6.874 11.414 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -8.218 5.169 11.317 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.997 3.911 11.306 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -8.462 2.867 12.874 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -8.324 3.305 14.580 1.00 0.00 H new ATOM 235 N GLY A 543 -3.375 6.957 10.102 1.00 0.00 N ATOM 236 CA GLY A 543 -2.586 8.122 9.738 1.00 0.00 C ATOM 237 C GLY A 543 -2.739 8.506 8.278 1.00 0.00 C ATOM 238 O GLY A 543 -3.121 9.633 7.963 1.00 0.00 O ATOM 0 H GLY A 543 -2.859 6.228 10.595 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -2.882 8.965 10.363 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -1.535 7.923 9.948 1.00 0.00 H new ATOM 242 N CYS A 544 -2.439 7.568 7.385 1.00 0.00 N ATOM 243 CA CYS A 544 -2.544 7.818 5.952 1.00 0.00 C ATOM 244 C CYS A 544 -3.931 7.455 5.433 1.00 0.00 C ATOM 245 O CYS A 544 -4.813 7.071 6.202 1.00 0.00 O ATOM 246 CB CYS A 544 -1.482 7.018 5.196 1.00 0.00 C ATOM 247 SG CYS A 544 0.214 7.566 5.501 1.00 0.00 S ATOM 0 H CYS A 544 -2.122 6.630 7.628 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.380 8.882 5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.568 5.968 5.474 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.686 7.083 4.127 1.00 0.00 H new ATOM 0 HG CYS A 544 0.941 7.333 4.449 1.00 0.00 H new ATOM 252 N GLY A 545 -4.116 7.580 4.123 1.00 0.00 N ATOM 253 CA GLY A 545 -5.396 7.262 3.519 1.00 0.00 C ATOM 254 C GLY A 545 -5.351 7.331 2.005 1.00 0.00 C ATOM 255 O GLY A 545 -6.304 7.777 1.368 1.00 0.00 O ATOM 0 H GLY A 545 -3.401 7.896 3.468 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.702 6.262 3.826 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.152 7.954 3.890 1.00 0.00 H new ATOM 259 N LYS A 546 -4.237 6.889 1.429 1.00 0.00 N ATOM 260 CA LYS A 546 -4.066 6.904 -0.019 1.00 0.00 C ATOM 261 C LYS A 546 -4.509 5.579 -0.634 1.00 0.00 C ATOM 262 O LYS A 546 -5.089 4.732 0.045 1.00 0.00 O ATOM 263 CB LYS A 546 -2.605 7.186 -0.377 1.00 0.00 C ATOM 264 CG LYS A 546 -1.648 6.087 0.056 1.00 0.00 C ATOM 265 CD LYS A 546 -0.313 6.656 0.510 1.00 0.00 C ATOM 266 CE LYS A 546 0.736 6.559 -0.586 1.00 0.00 C ATOM 267 NZ LYS A 546 1.796 7.592 -0.433 1.00 0.00 N ATOM 0 H LYS A 546 -3.439 6.516 1.944 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.692 7.698 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.524 7.322 -1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.301 8.124 0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -2.095 5.513 0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.487 5.396 -0.772 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.441 7.699 0.801 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.031 6.118 1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.190 5.568 -0.568 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.257 6.672 -1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.492 7.492 -1.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 1.367 8.538 -0.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 2.271 7.469 0.484 1.00 0.00 H new ATOM 281 N VAL A 547 -4.232 5.408 -1.923 1.00 0.00 N ATOM 282 CA VAL A 547 -4.601 4.187 -2.628 1.00 0.00 C ATOM 283 C VAL A 547 -3.516 3.775 -3.618 1.00 0.00 C ATOM 284 O VAL A 547 -2.951 4.613 -4.320 1.00 0.00 O ATOM 285 CB VAL A 547 -5.932 4.356 -3.386 1.00 0.00 C ATOM 286 CG1 VAL A 547 -6.399 3.023 -3.948 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.991 4.962 -2.477 1.00 0.00 C ATOM 0 H VAL A 547 -3.753 6.100 -2.500 1.00 0.00 H new ATOM 0 HA VAL A 547 -4.717 3.409 -1.873 1.00 0.00 H new ATOM 0 HB VAL A 547 -5.770 5.038 -4.221 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -7.340 3.162 -4.480 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -5.648 2.635 -4.636 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -6.544 2.315 -3.132 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -7.924 5.074 -3.029 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -7.153 4.308 -1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.656 5.939 -2.129 1.00 0.00 H new ATOM 297 N TYR A 548 -3.231 2.478 -3.668 1.00 0.00 N ATOM 298 CA TYR A 548 -2.213 1.953 -4.571 1.00 0.00 C ATOM 299 C TYR A 548 -2.448 0.473 -4.853 1.00 0.00 C ATOM 300 O TYR A 548 -2.541 -0.338 -3.931 1.00 0.00 O ATOM 301 CB TYR A 548 -0.819 2.156 -3.976 1.00 0.00 C ATOM 302 CG TYR A 548 -0.727 1.797 -2.510 1.00 0.00 C ATOM 303 CD1 TYR A 548 -1.242 2.642 -1.535 1.00 0.00 C ATOM 304 CD2 TYR A 548 -0.126 0.614 -2.103 1.00 0.00 C ATOM 305 CE1 TYR A 548 -1.160 2.316 -0.194 1.00 0.00 C ATOM 306 CE2 TYR A 548 -0.041 0.281 -0.764 1.00 0.00 C ATOM 307 CZ TYR A 548 -0.559 1.135 0.186 1.00 0.00 C ATOM 308 OH TYR A 548 -0.476 0.807 1.519 1.00 0.00 O ATOM 0 H TYR A 548 -3.691 1.771 -3.094 1.00 0.00 H new ATOM 0 HA TYR A 548 -2.281 2.499 -5.512 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -0.104 1.553 -4.535 1.00 0.00 H new ATOM 0 HB3 TYR A 548 -0.526 3.198 -4.105 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -1.714 3.568 -1.829 1.00 0.00 H new ATOM 0 HD2 TYR A 548 0.282 -0.057 -2.844 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -1.565 2.983 0.552 1.00 0.00 H new ATOM 0 HE2 TYR A 548 0.429 -0.644 -0.464 1.00 0.00 H new ATOM 0 HH TYR A 548 -0.803 -0.107 1.652 1.00 0.00 H new ATOM 318 N GLY A 549 -2.543 0.126 -6.132 1.00 0.00 N ATOM 319 CA GLY A 549 -2.766 -1.257 -6.512 1.00 0.00 C ATOM 320 C GLY A 549 -1.479 -1.980 -6.853 1.00 0.00 C ATOM 321 O GLY A 549 -1.401 -2.679 -7.864 1.00 0.00 O ATOM 0 H GLY A 549 -2.470 0.778 -6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -3.267 -1.778 -5.696 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -3.436 -1.291 -7.371 1.00 0.00 H new ATOM 325 N LYS A 550 -0.466 -1.814 -6.009 1.00 0.00 N ATOM 326 CA LYS A 550 0.825 -2.457 -6.227 1.00 0.00 C ATOM 327 C LYS A 550 1.510 -2.765 -4.900 1.00 0.00 C ATOM 328 O LYS A 550 1.763 -1.867 -4.097 1.00 0.00 O ATOM 329 CB LYS A 550 1.724 -1.564 -7.084 1.00 0.00 C ATOM 330 CG LYS A 550 1.437 -1.662 -8.573 1.00 0.00 C ATOM 331 CD LYS A 550 2.520 -0.981 -9.395 1.00 0.00 C ATOM 332 CE LYS A 550 2.843 -1.768 -10.655 1.00 0.00 C ATOM 333 NZ LYS A 550 3.064 -0.877 -11.828 1.00 0.00 N ATOM 0 H LYS A 550 -0.514 -1.240 -5.168 1.00 0.00 H new ATOM 0 HA LYS A 550 0.652 -3.396 -6.752 1.00 0.00 H new ATOM 0 HB2 LYS A 550 1.602 -0.528 -6.766 1.00 0.00 H new ATOM 0 HB3 LYS A 550 2.765 -1.832 -6.905 1.00 0.00 H new ATOM 0 HG2 LYS A 550 1.364 -2.710 -8.862 1.00 0.00 H new ATOM 0 HG3 LYS A 550 0.472 -1.204 -8.790 1.00 0.00 H new ATOM 0 HD2 LYS A 550 2.195 0.023 -9.666 1.00 0.00 H new ATOM 0 HD3 LYS A 550 3.421 -0.872 -8.792 1.00 0.00 H new ATOM 0 HE2 LYS A 550 3.734 -2.373 -10.486 1.00 0.00 H new ATOM 0 HE3 LYS A 550 2.026 -2.457 -10.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 3.281 -1.454 -12.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 2.205 -0.318 -12.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 3.860 -0.237 -11.632 1.00 0.00 H new ATOM 347 N THR A 551 1.810 -4.041 -4.676 1.00 0.00 N ATOM 348 CA THR A 551 2.467 -4.466 -3.446 1.00 0.00 C ATOM 349 C THR A 551 3.864 -3.864 -3.342 1.00 0.00 C ATOM 350 O THR A 551 4.275 -3.407 -2.275 1.00 0.00 O ATOM 351 CB THR A 551 2.549 -5.992 -3.386 1.00 0.00 C ATOM 352 OG1 THR A 551 1.274 -6.571 -3.602 1.00 0.00 O ATOM 353 CG2 THR A 551 3.072 -6.512 -2.064 1.00 0.00 C ATOM 0 H THR A 551 1.608 -4.797 -5.330 1.00 0.00 H new ATOM 0 HA THR A 551 1.873 -4.110 -2.604 1.00 0.00 H new ATOM 0 HB THR A 551 3.250 -6.275 -4.172 1.00 0.00 H new ATOM 0 HG1 THR A 551 1.347 -7.547 -3.561 1.00 0.00 H new ATOM 0 HG21 THR A 551 3.105 -7.601 -2.089 1.00 0.00 H new ATOM 0 HG22 THR A 551 4.075 -6.123 -1.891 1.00 0.00 H new ATOM 0 HG23 THR A 551 2.413 -6.187 -1.259 1.00 0.00 H new ATOM 361 N SER A 552 4.590 -3.860 -4.457 1.00 0.00 N ATOM 362 CA SER A 552 5.939 -3.305 -4.486 1.00 0.00 C ATOM 363 C SER A 552 5.935 -1.864 -3.988 1.00 0.00 C ATOM 364 O SER A 552 6.904 -1.399 -3.389 1.00 0.00 O ATOM 365 CB SER A 552 6.513 -3.369 -5.903 1.00 0.00 C ATOM 366 OG SER A 552 7.890 -3.702 -5.881 1.00 0.00 O ATOM 0 H SER A 552 4.267 -4.234 -5.350 1.00 0.00 H new ATOM 0 HA SER A 552 6.568 -3.901 -3.825 1.00 0.00 H new ATOM 0 HB2 SER A 552 5.966 -4.109 -6.487 1.00 0.00 H new ATOM 0 HB3 SER A 552 6.376 -2.408 -6.398 1.00 0.00 H new ATOM 0 HG SER A 552 8.232 -3.738 -6.798 1.00 0.00 H new ATOM 372 N HIS A 553 4.830 -1.167 -4.228 1.00 0.00 N ATOM 373 CA HIS A 553 4.693 0.214 -3.789 1.00 0.00 C ATOM 374 C HIS A 553 4.425 0.263 -2.289 1.00 0.00 C ATOM 375 O HIS A 553 4.796 1.221 -1.611 1.00 0.00 O ATOM 376 CB HIS A 553 3.564 0.910 -4.552 1.00 0.00 C ATOM 377 CG HIS A 553 3.952 2.243 -5.110 1.00 0.00 C ATOM 378 ND1 HIS A 553 3.816 3.431 -4.428 1.00 0.00 N ATOM 379 CD2 HIS A 553 4.487 2.564 -6.316 1.00 0.00 C ATOM 380 CE1 HIS A 553 4.261 4.415 -5.221 1.00 0.00 C ATOM 381 NE2 HIS A 553 4.680 3.941 -6.379 1.00 0.00 N ATOM 0 H HIS A 553 4.018 -1.536 -4.723 1.00 0.00 H new ATOM 0 HA HIS A 553 5.625 0.739 -3.998 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.236 0.265 -5.368 1.00 0.00 H new ATOM 0 HB3 HIS A 553 2.711 1.039 -3.885 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.725 1.862 -7.102 1.00 0.00 H new ATOM 0 HE1 HIS A 553 4.275 5.460 -4.948 1.00 0.00 H new ATOM 0 HE2 HIS A 553 5.066 4.473 -7.159 1.00 0.00 H new ATOM 389 N LEU A 554 3.785 -0.786 -1.778 1.00 0.00 N ATOM 390 CA LEU A 554 3.473 -0.874 -0.359 1.00 0.00 C ATOM 391 C LEU A 554 4.746 -1.084 0.453 1.00 0.00 C ATOM 392 O LEU A 554 4.894 -0.541 1.548 1.00 0.00 O ATOM 393 CB LEU A 554 2.492 -2.018 -0.098 1.00 0.00 C ATOM 394 CG LEU A 554 1.723 -1.924 1.221 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.368 -2.606 1.100 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.531 -2.537 2.355 1.00 0.00 C ATOM 0 H LEU A 554 3.473 -1.586 -2.328 1.00 0.00 H new ATOM 0 HA LEU A 554 3.010 0.063 -0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 554 1.774 -2.055 -0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 554 3.042 -2.959 -0.114 1.00 0.00 H new ATOM 0 HG LEU A 554 1.557 -0.871 1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -0.164 -2.529 2.048 1.00 0.00 H new ATOM 0 HD12 LEU A 554 -0.214 -2.122 0.316 1.00 0.00 H new ATOM 0 HD13 LEU A 554 0.511 -3.657 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.968 -2.461 3.285 1.00 0.00 H new ATOM 0 HD22 LEU A 554 2.729 -3.586 2.135 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.476 -2.004 2.458 1.00 0.00 H new ATOM 408 N ARG A 555 5.665 -1.874 -0.095 1.00 0.00 N ATOM 409 CA ARG A 555 6.927 -2.155 0.575 1.00 0.00 C ATOM 410 C ARG A 555 7.769 -0.889 0.690 1.00 0.00 C ATOM 411 O ARG A 555 8.454 -0.674 1.690 1.00 0.00 O ATOM 412 CB ARG A 555 7.698 -3.250 -0.172 1.00 0.00 C ATOM 413 CG ARG A 555 8.267 -2.819 -1.516 1.00 0.00 C ATOM 414 CD ARG A 555 9.665 -3.377 -1.735 1.00 0.00 C ATOM 415 NE ARG A 555 9.635 -4.762 -2.197 1.00 0.00 N ATOM 416 CZ ARG A 555 10.709 -5.425 -2.620 1.00 0.00 C ATOM 417 NH1 ARG A 555 11.897 -4.834 -2.642 1.00 0.00 N ATOM 418 NH2 ARG A 555 10.595 -6.684 -3.023 1.00 0.00 N ATOM 0 H ARG A 555 5.558 -2.330 -1.001 1.00 0.00 H new ATOM 0 HA ARG A 555 6.710 -2.512 1.582 1.00 0.00 H new ATOM 0 HB2 ARG A 555 8.516 -3.596 0.460 1.00 0.00 H new ATOM 0 HB3 ARG A 555 7.035 -4.101 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 555 7.609 -3.158 -2.316 1.00 0.00 H new ATOM 0 HG3 ARG A 555 8.296 -1.731 -1.568 1.00 0.00 H new ATOM 0 HD2 ARG A 555 10.190 -2.762 -2.466 1.00 0.00 H new ATOM 0 HD3 ARG A 555 10.229 -3.317 -0.804 1.00 0.00 H new ATOM 0 HE ARG A 555 8.739 -5.250 -2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.991 -3.866 -2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.716 -5.347 -2.967 1.00 0.00 H new ATOM 0 HH21 ARG A 555 9.685 -7.144 -3.009 1.00 0.00 H new ATOM 0 HH22 ARG A 555 11.418 -7.192 -3.347 1.00 0.00 H new ATOM 432 N ALA A 556 7.707 -0.054 -0.340 1.00 0.00 N ATOM 433 CA ALA A 556 8.455 1.193 -0.360 1.00 0.00 C ATOM 434 C ALA A 556 7.795 2.232 0.536 1.00 0.00 C ATOM 435 O ALA A 556 8.469 3.064 1.144 1.00 0.00 O ATOM 436 CB ALA A 556 8.574 1.716 -1.783 1.00 0.00 C ATOM 0 H ALA A 556 7.144 -0.220 -1.174 1.00 0.00 H new ATOM 0 HA ALA A 556 9.456 0.999 0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.136 2.650 -1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.093 0.981 -2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 556 7.578 1.893 -2.190 1.00 0.00 H new ATOM 442 N HIS A 557 6.471 2.176 0.615 1.00 0.00 N ATOM 443 CA HIS A 557 5.715 3.105 1.438 1.00 0.00 C ATOM 444 C HIS A 557 5.769 2.691 2.906 1.00 0.00 C ATOM 445 O HIS A 557 5.710 3.534 3.802 1.00 0.00 O ATOM 446 CB HIS A 557 4.260 3.174 0.961 1.00 0.00 C ATOM 447 CG HIS A 557 3.358 3.932 1.886 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.666 5.165 2.417 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.139 3.604 2.383 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.649 5.537 3.205 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.696 4.625 3.219 1.00 0.00 N ATOM 0 H HIS A 557 5.899 1.494 0.117 1.00 0.00 H new ATOM 0 HA HIS A 557 6.165 4.093 1.342 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.232 3.641 -0.023 1.00 0.00 H new ATOM 0 HB3 HIS A 557 3.877 2.160 0.844 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.517 5.699 2.241 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.598 2.695 2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.614 6.464 3.758 1.00 0.00 H new ATOM 459 N LEU A 558 5.879 1.388 3.145 1.00 0.00 N ATOM 460 CA LEU A 558 5.937 0.862 4.503 1.00 0.00 C ATOM 461 C LEU A 558 7.219 1.302 5.206 1.00 0.00 C ATOM 462 O LEU A 558 7.207 1.624 6.394 1.00 0.00 O ATOM 463 CB LEU A 558 5.845 -0.666 4.485 1.00 0.00 C ATOM 464 CG LEU A 558 4.471 -1.236 4.841 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.463 -2.748 4.682 1.00 0.00 C ATOM 466 CD2 LEU A 558 4.085 -0.845 6.260 1.00 0.00 C ATOM 0 H LEU A 558 5.930 0.677 2.415 1.00 0.00 H new ATOM 0 HA LEU A 558 5.088 1.263 5.057 1.00 0.00 H new ATOM 0 HB2 LEU A 558 6.122 -1.020 3.492 1.00 0.00 H new ATOM 0 HB3 LEU A 558 6.580 -1.067 5.183 1.00 0.00 H new ATOM 0 HG LEU A 558 3.735 -0.816 4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.477 -3.136 4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.696 -3.006 3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 558 5.210 -3.187 5.343 1.00 0.00 H new ATOM 0 HD21 LEU A 558 3.105 -1.258 6.497 1.00 0.00 H new ATOM 0 HD22 LEU A 558 4.823 -1.237 6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 558 4.050 0.241 6.341 1.00 0.00 H new ATOM 478 N ARG A 559 8.323 1.312 4.465 1.00 0.00 N ATOM 479 CA ARG A 559 9.610 1.712 5.021 1.00 0.00 C ATOM 480 C ARG A 559 9.551 3.138 5.561 1.00 0.00 C ATOM 481 O ARG A 559 10.258 3.484 6.508 1.00 0.00 O ATOM 482 CB ARG A 559 10.711 1.592 3.963 1.00 0.00 C ATOM 483 CG ARG A 559 10.549 2.555 2.798 1.00 0.00 C ATOM 484 CD ARG A 559 11.831 3.325 2.520 1.00 0.00 C ATOM 485 NE ARG A 559 12.254 4.122 3.671 1.00 0.00 N ATOM 486 CZ ARG A 559 13.203 3.752 4.531 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.832 2.591 4.388 1.00 0.00 N ATOM 488 NH2 ARG A 559 13.524 4.548 5.542 1.00 0.00 N ATOM 0 H ARG A 559 8.352 1.048 3.480 1.00 0.00 H new ATOM 0 HA ARG A 559 9.843 1.042 5.848 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.677 1.768 4.436 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.724 0.572 3.580 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.257 2.001 1.906 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.743 3.256 3.015 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.623 2.625 2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.681 3.980 1.661 1.00 0.00 H new ATOM 0 HE ARG A 559 11.793 5.019 3.826 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.591 1.972 3.614 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.557 2.318 5.052 1.00 0.00 H new ATOM 0 HH21 ARG A 559 13.045 5.441 5.660 1.00 0.00 H new ATOM 0 HH22 ARG A 559 14.250 4.267 6.202 1.00 0.00 H new ATOM 502 N TRP A 560 8.699 3.961 4.956 1.00 0.00 N ATOM 503 CA TRP A 560 8.545 5.348 5.379 1.00 0.00 C ATOM 504 C TRP A 560 7.863 5.424 6.741 1.00 0.00 C ATOM 505 O TRP A 560 8.168 6.300 7.552 1.00 0.00 O ATOM 506 CB TRP A 560 7.732 6.131 4.347 1.00 0.00 C ATOM 507 CG TRP A 560 8.573 6.739 3.266 1.00 0.00 C ATOM 508 CD1 TRP A 560 9.216 6.080 2.259 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.863 8.130 3.086 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.888 6.976 1.462 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.687 8.241 1.950 1.00 0.00 C ATOM 512 CE3 TRP A 560 8.506 9.293 3.774 1.00 0.00 C ATOM 513 CZ2 TRP A 560 10.158 9.467 1.488 1.00 0.00 C ATOM 514 CZ3 TRP A 560 8.974 10.510 3.315 1.00 0.00 C ATOM 515 CH2 TRP A 560 9.792 10.589 2.181 1.00 0.00 C ATOM 0 H TRP A 560 8.105 3.691 4.172 1.00 0.00 H new ATOM 0 HA TRP A 560 9.538 5.791 5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 560 6.996 5.466 3.894 1.00 0.00 H new ATOM 0 HB3 TRP A 560 7.178 6.921 4.855 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.199 5.010 2.110 1.00 0.00 H new ATOM 0 HE1 TRP A 560 10.445 6.738 0.641 1.00 0.00 H new ATOM 0 HE3 TRP A 560 7.875 9.242 4.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.789 9.530 0.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 8.704 11.415 3.840 1.00 0.00 H new ATOM 0 HH2 TRP A 560 10.141 11.555 1.847 1.00 0.00 H new ATOM 526 N HIS A 561 6.940 4.500 6.986 1.00 0.00 N ATOM 527 CA HIS A 561 6.213 4.460 8.248 1.00 0.00 C ATOM 528 C HIS A 561 7.101 3.937 9.372 1.00 0.00 C ATOM 529 O HIS A 561 7.082 4.459 10.487 1.00 0.00 O ATOM 530 CB HIS A 561 4.968 3.581 8.115 1.00 0.00 C ATOM 531 CG HIS A 561 3.801 4.287 7.497 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.957 5.125 8.190 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.344 4.270 6.218 1.00 0.00 C ATOM 534 CE1 HIS A 561 2.033 5.580 7.333 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.224 5.091 6.122 1.00 0.00 N ATOM 0 H HIS A 561 6.678 3.768 6.326 1.00 0.00 H new ATOM 0 HA HIS A 561 5.907 5.477 8.495 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.213 2.706 7.513 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.682 3.219 9.102 1.00 0.00 H new ATOM 0 HD1 HIS A 561 3.023 5.358 9.181 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.780 3.709 5.405 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.236 6.258 7.599 1.00 0.00 H new ATOM 543 N THR A 562 7.881 2.903 9.072 1.00 0.00 N ATOM 544 CA THR A 562 8.777 2.310 10.057 1.00 0.00 C ATOM 545 C THR A 562 10.129 3.015 10.056 1.00 0.00 C ATOM 546 O THR A 562 10.956 2.793 9.171 1.00 0.00 O ATOM 547 CB THR A 562 8.966 0.819 9.774 1.00 0.00 C ATOM 548 OG1 THR A 562 9.463 0.617 8.463 1.00 0.00 O ATOM 549 CG2 THR A 562 7.690 0.018 9.910 1.00 0.00 C ATOM 0 H THR A 562 7.910 2.459 8.154 1.00 0.00 H new ATOM 0 HA THR A 562 8.325 2.431 11.041 1.00 0.00 H new ATOM 0 HB THR A 562 9.676 0.470 10.524 1.00 0.00 H new ATOM 0 HG1 THR A 562 10.186 1.255 8.285 1.00 0.00 H new ATOM 0 HG21 THR A 562 7.894 -1.031 9.696 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.307 0.113 10.926 1.00 0.00 H new ATOM 0 HG23 THR A 562 6.948 0.394 9.206 1.00 0.00 H new