USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 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 154:sc= -2.1 USER MOD Set 1.2: A 544 CYS SG : rot 153:sc= 0.0794 USER MOD Set 1.3: A 557 HIS : no HE2:sc= -0.472 K(o=-2.6,f=-4.3) USER MOD Set 1.4: A 561 HIS : no HE2:sc= -0.116 K(o=-2.6,f=-15!) USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 537 HIS : no HE2:sc= -0.725 X(o=-0.72,f=-1.2) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 542 GLN : amide:sc= -0.263 K(o=-0.26,f=-1.4!) USER MOD Single : A 546 LYS NZ :NH3+ -167:sc= 0.0415 (180deg=-0.235) USER MOD Single : A 548 TYR OH : rot 180:sc= 0 USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -0.368 X(o=-0.37,f=-0.57) USER MOD Single : A 562 THR OG1 : rot 180:sc= -1.29! USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -9.443 -1.611 -3.119 1.00 0.00 N ATOM 120 CA GLN A 536 -8.409 -0.583 -3.144 1.00 0.00 C ATOM 121 C GLN A 536 -7.492 -0.707 -1.932 1.00 0.00 C ATOM 122 O GLN A 536 -7.938 -1.042 -0.835 1.00 0.00 O ATOM 123 CB GLN A 536 -9.043 0.808 -3.180 1.00 0.00 C ATOM 124 CG GLN A 536 -9.962 1.089 -2.002 1.00 0.00 C ATOM 125 CD GLN A 536 -11.375 1.436 -2.432 1.00 0.00 C ATOM 126 OE1 GLN A 536 -11.684 2.594 -2.713 1.00 0.00 O ATOM 127 NE2 GLN A 536 -12.241 0.431 -2.484 1.00 0.00 N ATOM 0 HA GLN A 536 -7.812 -0.724 -4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -8.252 1.558 -3.200 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -9.609 0.916 -4.105 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -9.989 0.215 -1.351 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -9.553 1.911 -1.415 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -11.941 -0.514 -2.242 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -13.206 0.603 -2.766 1.00 0.00 H new ATOM 136 N HIS A 537 -6.207 -0.436 -2.138 1.00 0.00 N ATOM 137 CA HIS A 537 -5.227 -0.520 -1.062 1.00 0.00 C ATOM 138 C HIS A 537 -5.086 0.820 -0.347 1.00 0.00 C ATOM 139 O HIS A 537 -4.641 1.806 -0.934 1.00 0.00 O ATOM 140 CB HIS A 537 -3.870 -0.962 -1.614 1.00 0.00 C ATOM 141 CG HIS A 537 -3.937 -2.212 -2.434 1.00 0.00 C ATOM 142 ND1 HIS A 537 -5.032 -3.045 -2.477 1.00 0.00 N ATOM 143 CD2 HIS A 537 -3.012 -2.768 -3.258 1.00 0.00 C ATOM 144 CE1 HIS A 537 -4.746 -4.059 -3.306 1.00 0.00 C ATOM 145 NE2 HIS A 537 -3.532 -3.937 -3.807 1.00 0.00 N ATOM 0 H HIS A 537 -5.821 -0.157 -3.040 1.00 0.00 H new ATOM 0 HA HIS A 537 -5.578 -1.259 -0.342 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -3.456 -0.159 -2.224 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -3.182 -1.119 -0.783 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -5.906 -2.914 -1.968 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -2.029 -2.367 -3.456 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -5.422 -4.870 -3.534 1.00 0.00 H new ATOM 153 N ILE A 538 -5.466 0.846 0.927 1.00 0.00 N ATOM 154 CA ILE A 538 -5.381 2.063 1.726 1.00 0.00 C ATOM 155 C ILE A 538 -4.514 1.842 2.961 1.00 0.00 C ATOM 156 O ILE A 538 -4.610 0.807 3.620 1.00 0.00 O ATOM 157 CB ILE A 538 -6.777 2.543 2.173 1.00 0.00 C ATOM 158 CG1 ILE A 538 -7.764 2.490 1.003 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.694 3.951 2.743 1.00 0.00 C ATOM 160 CD1 ILE A 538 -8.960 1.601 1.264 1.00 0.00 C ATOM 0 H ILE A 538 -5.836 0.038 1.428 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.929 2.828 1.094 1.00 0.00 H new ATOM 0 HB ILE A 538 -7.140 1.876 2.955 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -8.112 3.500 0.785 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -7.243 2.134 0.114 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.687 4.277 3.054 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -6.024 3.957 3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.312 4.630 1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -9.617 1.610 0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -8.622 0.582 1.452 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -9.504 1.969 2.134 1.00 0.00 H new ATOM 172 N CYS A 539 -3.667 2.819 3.270 1.00 0.00 N ATOM 173 CA CYS A 539 -2.784 2.722 4.427 1.00 0.00 C ATOM 174 C CYS A 539 -3.585 2.542 5.711 1.00 0.00 C ATOM 175 O CYS A 539 -4.439 3.364 6.043 1.00 0.00 O ATOM 176 CB CYS A 539 -1.899 3.967 4.538 1.00 0.00 C ATOM 177 SG CYS A 539 -0.174 3.607 4.940 1.00 0.00 S ATOM 0 H CYS A 539 -3.574 3.684 2.737 1.00 0.00 H new ATOM 0 HA CYS A 539 -2.149 1.847 4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -1.936 4.512 3.595 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.310 4.626 5.303 1.00 0.00 H new ATOM 0 HG CYS A 539 0.584 4.564 4.494 1.00 0.00 H new ATOM 182 N HIS A 540 -3.299 1.464 6.433 1.00 0.00 N ATOM 183 CA HIS A 540 -3.989 1.179 7.686 1.00 0.00 C ATOM 184 C HIS A 540 -3.188 1.708 8.874 1.00 0.00 C ATOM 185 O HIS A 540 -3.240 1.149 9.969 1.00 0.00 O ATOM 186 CB HIS A 540 -4.224 -0.326 7.834 1.00 0.00 C ATOM 187 CG HIS A 540 -5.664 -0.719 7.720 1.00 0.00 C ATOM 188 ND1 HIS A 540 -6.159 -1.546 6.736 1.00 0.00 N ATOM 189 CD2 HIS A 540 -6.727 -0.381 8.495 1.00 0.00 C ATOM 190 CE1 HIS A 540 -7.477 -1.681 6.937 1.00 0.00 C ATOM 191 NE2 HIS A 540 -7.871 -0.994 7.992 1.00 0.00 N ATOM 0 H HIS A 540 -2.595 0.774 6.172 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.955 1.684 7.668 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -3.650 -0.852 7.071 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -3.842 -0.652 8.801 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -6.690 0.261 9.363 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -8.131 -2.275 6.316 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -8.819 -0.926 8.363 1.00 0.00 H new ATOM 199 N ILE A 541 -2.448 2.788 8.646 1.00 0.00 N ATOM 200 CA ILE A 541 -1.635 3.397 9.689 1.00 0.00 C ATOM 201 C ILE A 541 -2.037 4.851 9.915 1.00 0.00 C ATOM 202 O ILE A 541 -2.290 5.590 8.964 1.00 0.00 O ATOM 203 CB ILE A 541 -0.136 3.338 9.333 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.282 1.897 9.034 1.00 0.00 C ATOM 205 CG2 ILE A 541 0.705 3.918 10.460 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.217 1.772 7.850 1.00 0.00 C ATOM 0 H ILE A 541 -2.396 3.260 7.743 1.00 0.00 H new ATOM 0 HA ILE A 541 -1.807 2.829 10.603 1.00 0.00 H new ATOM 0 HB ILE A 541 0.032 3.939 8.439 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.767 1.478 9.915 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -0.610 1.300 8.847 1.00 0.00 H new ATOM 0 HG21 ILE A 541 1.760 3.867 10.190 1.00 0.00 H new ATOM 0 HG22 ILE A 541 0.423 4.957 10.627 1.00 0.00 H new ATOM 0 HG23 ILE A 541 0.536 3.345 11.372 1.00 0.00 H new ATOM 0 HD11 ILE A 541 1.471 0.723 7.696 1.00 0.00 H new ATOM 0 HD12 ILE A 541 0.728 2.161 6.957 1.00 0.00 H new ATOM 0 HD13 ILE A 541 2.126 2.342 8.043 1.00 0.00 H new ATOM 218 N GLN A 542 -2.093 5.255 11.179 1.00 0.00 N ATOM 219 CA GLN A 542 -2.463 6.621 11.528 1.00 0.00 C ATOM 220 C GLN A 542 -1.461 7.618 10.953 1.00 0.00 C ATOM 221 O GLN A 542 -0.524 8.035 11.634 1.00 0.00 O ATOM 222 CB GLN A 542 -2.548 6.776 13.049 1.00 0.00 C ATOM 223 CG GLN A 542 -3.864 7.368 13.527 1.00 0.00 C ATOM 224 CD GLN A 542 -4.497 6.560 14.643 1.00 0.00 C ATOM 225 OE1 GLN A 542 -4.308 5.347 14.731 1.00 0.00 O ATOM 226 NE2 GLN A 542 -5.254 7.230 15.504 1.00 0.00 N ATOM 0 H GLN A 542 -1.887 4.656 11.979 1.00 0.00 H new ATOM 0 HA GLN A 542 -3.442 6.830 11.096 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.408 5.800 13.514 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.729 7.411 13.388 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -3.695 8.388 13.873 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -4.557 7.427 12.688 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -5.384 8.236 15.394 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -5.706 6.739 16.276 1.00 0.00 H new ATOM 235 N GLY A 543 -1.664 7.996 9.695 1.00 0.00 N ATOM 236 CA GLY A 543 -0.769 8.940 9.052 1.00 0.00 C ATOM 237 C GLY A 543 -1.110 9.164 7.592 1.00 0.00 C ATOM 238 O GLY A 543 -1.388 10.290 7.179 1.00 0.00 O ATOM 0 H GLY A 543 -2.432 7.666 9.110 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -0.810 9.892 9.581 1.00 0.00 H new ATOM 0 HA3 GLY A 543 0.255 8.575 9.130 1.00 0.00 H new ATOM 242 N CYS A 544 -1.087 8.091 6.807 1.00 0.00 N ATOM 243 CA CYS A 544 -1.393 8.179 5.384 1.00 0.00 C ATOM 244 C CYS A 544 -2.899 8.267 5.156 1.00 0.00 C ATOM 245 O CYS A 544 -3.678 8.346 6.105 1.00 0.00 O ATOM 246 CB CYS A 544 -0.822 6.969 4.645 1.00 0.00 C ATOM 247 SG CYS A 544 0.772 7.274 3.848 1.00 0.00 S ATOM 0 H CYS A 544 -0.860 7.151 7.132 1.00 0.00 H new ATOM 0 HA CYS A 544 -0.932 9.086 4.992 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -0.712 6.145 5.350 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.538 6.648 3.889 1.00 0.00 H new ATOM 0 HG CYS A 544 1.435 6.159 3.763 1.00 0.00 H new ATOM 252 N GLY A 545 -3.299 8.251 3.889 1.00 0.00 N ATOM 253 CA GLY A 545 -4.707 8.328 3.553 1.00 0.00 C ATOM 254 C GLY A 545 -4.936 8.390 2.057 1.00 0.00 C ATOM 255 O GLY A 545 -5.814 9.111 1.584 1.00 0.00 O ATOM 0 H GLY A 545 -2.671 8.186 3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.224 7.460 3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.143 9.210 4.022 1.00 0.00 H new ATOM 259 N LYS A 546 -4.140 7.632 1.309 1.00 0.00 N ATOM 260 CA LYS A 546 -4.257 7.604 -0.143 1.00 0.00 C ATOM 261 C LYS A 546 -5.086 6.407 -0.599 1.00 0.00 C ATOM 262 O LYS A 546 -5.726 5.739 0.212 1.00 0.00 O ATOM 263 CB LYS A 546 -2.868 7.561 -0.786 1.00 0.00 C ATOM 264 CG LYS A 546 -2.113 6.266 -0.526 1.00 0.00 C ATOM 265 CD LYS A 546 -1.027 6.453 0.521 1.00 0.00 C ATOM 266 CE LYS A 546 0.100 7.332 0.004 1.00 0.00 C ATOM 267 NZ LYS A 546 0.678 6.806 -1.264 1.00 0.00 N ATOM 0 H LYS A 546 -3.408 7.030 1.685 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.766 8.514 -0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.971 7.701 -1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.278 8.397 -0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -2.811 5.497 -0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.667 5.911 -1.455 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -1.457 6.901 1.417 1.00 0.00 H new ATOM 0 HD3 LYS A 546 -0.628 5.481 0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 546 -0.274 8.343 -0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.883 7.400 0.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 1.573 7.296 -1.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.856 5.786 -1.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 0.010 6.969 -2.044 1.00 0.00 H new ATOM 281 N VAL A 547 -5.071 6.143 -1.902 1.00 0.00 N ATOM 282 CA VAL A 547 -5.822 5.026 -2.462 1.00 0.00 C ATOM 283 C VAL A 547 -5.088 4.412 -3.650 1.00 0.00 C ATOM 284 O VAL A 547 -5.217 4.880 -4.781 1.00 0.00 O ATOM 285 CB VAL A 547 -7.228 5.464 -2.913 1.00 0.00 C ATOM 286 CG1 VAL A 547 -8.064 4.256 -3.306 1.00 0.00 C ATOM 287 CG2 VAL A 547 -7.915 6.264 -1.816 1.00 0.00 C ATOM 0 H VAL A 547 -4.548 6.687 -2.588 1.00 0.00 H new ATOM 0 HA VAL A 547 -5.918 4.281 -1.672 1.00 0.00 H new ATOM 0 HB VAL A 547 -7.126 6.105 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -9.054 4.586 -3.622 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -7.578 3.729 -4.127 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -8.160 3.586 -2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -8.907 6.565 -2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -8.006 5.649 -0.920 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -7.324 7.151 -1.588 1.00 0.00 H new ATOM 297 N TYR A 548 -4.319 3.362 -3.384 1.00 0.00 N ATOM 298 CA TYR A 548 -3.565 2.682 -4.431 1.00 0.00 C ATOM 299 C TYR A 548 -4.257 1.388 -4.847 1.00 0.00 C ATOM 300 O TYR A 548 -5.009 0.798 -4.071 1.00 0.00 O ATOM 301 CB TYR A 548 -2.144 2.381 -3.949 1.00 0.00 C ATOM 302 CG TYR A 548 -1.169 3.514 -4.183 1.00 0.00 C ATOM 303 CD1 TYR A 548 -1.551 4.836 -3.992 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.133 3.260 -4.593 1.00 0.00 C ATOM 305 CE1 TYR A 548 -0.663 5.873 -4.204 1.00 0.00 C ATOM 306 CE2 TYR A 548 1.028 4.292 -4.806 1.00 0.00 C ATOM 307 CZ TYR A 548 0.625 5.596 -4.610 1.00 0.00 C ATOM 308 OH TYR A 548 1.513 6.626 -4.822 1.00 0.00 O ATOM 0 H TYR A 548 -4.201 2.963 -2.453 1.00 0.00 H new ATOM 0 HA TYR A 548 -3.517 3.342 -5.297 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -2.172 2.152 -2.884 1.00 0.00 H new ATOM 0 HB3 TYR A 548 -1.779 1.489 -4.457 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -2.559 5.057 -3.673 1.00 0.00 H new ATOM 0 HD2 TYR A 548 0.452 2.240 -4.748 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -0.976 6.895 -4.052 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.038 4.078 -5.124 1.00 0.00 H new ATOM 0 HH TYR A 548 2.377 6.260 -5.103 1.00 0.00 H new ATOM 318 N GLY A 549 -4.000 0.953 -6.076 1.00 0.00 N ATOM 319 CA GLY A 549 -4.608 -0.268 -6.573 1.00 0.00 C ATOM 320 C GLY A 549 -3.582 -1.266 -7.072 1.00 0.00 C ATOM 321 O GLY A 549 -3.796 -1.932 -8.085 1.00 0.00 O ATOM 0 H GLY A 549 -3.382 1.424 -6.737 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -5.199 -0.725 -5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -5.296 -0.024 -7.382 1.00 0.00 H new ATOM 325 N LYS A 550 -2.464 -1.371 -6.361 1.00 0.00 N ATOM 326 CA LYS A 550 -1.401 -2.295 -6.738 1.00 0.00 C ATOM 327 C LYS A 550 -0.654 -2.798 -5.507 1.00 0.00 C ATOM 328 O LYS A 550 0.025 -2.031 -4.825 1.00 0.00 O ATOM 329 CB LYS A 550 -0.425 -1.617 -7.700 1.00 0.00 C ATOM 330 CG LYS A 550 -1.003 -1.378 -9.085 1.00 0.00 C ATOM 331 CD LYS A 550 0.027 -1.635 -10.173 1.00 0.00 C ATOM 332 CE LYS A 550 1.009 -0.482 -10.294 1.00 0.00 C ATOM 333 NZ LYS A 550 1.533 -0.341 -11.681 1.00 0.00 N ATOM 0 H LYS A 550 -2.271 -0.827 -5.520 1.00 0.00 H new ATOM 0 HA LYS A 550 -1.857 -3.150 -7.237 1.00 0.00 H new ATOM 0 HB2 LYS A 550 -0.114 -0.662 -7.276 1.00 0.00 H new ATOM 0 HB3 LYS A 550 0.470 -2.233 -7.790 1.00 0.00 H new ATOM 0 HG2 LYS A 550 -1.864 -2.028 -9.238 1.00 0.00 H new ATOM 0 HG3 LYS A 550 -1.362 -0.351 -9.158 1.00 0.00 H new ATOM 0 HD2 LYS A 550 0.569 -2.554 -9.952 1.00 0.00 H new ATOM 0 HD3 LYS A 550 -0.479 -1.785 -11.127 1.00 0.00 H new ATOM 0 HE2 LYS A 550 0.519 0.445 -9.995 1.00 0.00 H new ATOM 0 HE3 LYS A 550 1.840 -0.639 -9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 2.199 0.456 -11.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 2.023 -1.216 -11.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 0.743 -0.165 -12.334 1.00 0.00 H new ATOM 347 N THR A 551 -0.785 -4.091 -5.229 1.00 0.00 N ATOM 348 CA THR A 551 -0.121 -4.696 -4.079 1.00 0.00 C ATOM 349 C THR A 551 1.394 -4.674 -4.251 1.00 0.00 C ATOM 350 O THR A 551 2.133 -4.423 -3.299 1.00 0.00 O ATOM 351 CB THR A 551 -0.604 -6.134 -3.882 1.00 0.00 C ATOM 352 OG1 THR A 551 0.105 -6.762 -2.829 1.00 0.00 O ATOM 353 CG2 THR A 551 -0.447 -6.994 -5.118 1.00 0.00 C ATOM 0 H THR A 551 -1.344 -4.740 -5.783 1.00 0.00 H new ATOM 0 HA THR A 551 -0.376 -4.111 -3.195 1.00 0.00 H new ATOM 0 HB THR A 551 -1.666 -6.052 -3.649 1.00 0.00 H new ATOM 0 HG1 THR A 551 -0.220 -7.680 -2.718 1.00 0.00 H new ATOM 0 HG21 THR A 551 -0.809 -8.001 -4.909 1.00 0.00 H new ATOM 0 HG22 THR A 551 -1.024 -6.564 -5.936 1.00 0.00 H new ATOM 0 HG23 THR A 551 0.605 -7.038 -5.400 1.00 0.00 H new ATOM 361 N SER A 552 1.852 -4.937 -5.472 1.00 0.00 N ATOM 362 CA SER A 552 3.280 -4.945 -5.766 1.00 0.00 C ATOM 363 C SER A 552 3.903 -3.589 -5.454 1.00 0.00 C ATOM 364 O SER A 552 5.061 -3.507 -5.046 1.00 0.00 O ATOM 365 CB SER A 552 3.519 -5.305 -7.234 1.00 0.00 C ATOM 366 OG SER A 552 3.430 -6.705 -7.437 1.00 0.00 O ATOM 0 H SER A 552 1.255 -5.147 -6.272 1.00 0.00 H new ATOM 0 HA SER A 552 3.753 -5.698 -5.135 1.00 0.00 H new ATOM 0 HB2 SER A 552 2.786 -4.796 -7.860 1.00 0.00 H new ATOM 0 HB3 SER A 552 4.503 -4.951 -7.543 1.00 0.00 H new ATOM 0 HG SER A 552 3.585 -6.909 -8.383 1.00 0.00 H new ATOM 372 N HIS A 553 3.126 -2.529 -5.644 1.00 0.00 N ATOM 373 CA HIS A 553 3.600 -1.177 -5.375 1.00 0.00 C ATOM 374 C HIS A 553 3.634 -0.910 -3.876 1.00 0.00 C ATOM 375 O HIS A 553 4.462 -0.139 -3.391 1.00 0.00 O ATOM 376 CB HIS A 553 2.707 -0.150 -6.073 1.00 0.00 C ATOM 377 CG HIS A 553 3.468 0.961 -6.728 1.00 0.00 C ATOM 378 ND1 HIS A 553 4.718 0.810 -7.285 1.00 0.00 N ATOM 379 CD2 HIS A 553 3.131 2.263 -6.910 1.00 0.00 C ATOM 380 CE1 HIS A 553 5.094 1.999 -7.778 1.00 0.00 C ATOM 381 NE2 HIS A 553 4.166 2.914 -7.576 1.00 0.00 N ATOM 0 H HIS A 553 2.165 -2.580 -5.983 1.00 0.00 H new ATOM 0 HA HIS A 553 4.613 -1.085 -5.767 1.00 0.00 H new ATOM 0 HB2 HIS A 553 2.103 -0.658 -6.825 1.00 0.00 H new ATOM 0 HB3 HIS A 553 2.017 0.274 -5.344 1.00 0.00 H new ATOM 0 HD2 HIS A 553 2.207 2.721 -6.589 1.00 0.00 H new ATOM 0 HE1 HIS A 553 6.035 2.183 -8.276 1.00 0.00 H new ATOM 0 HE2 HIS A 553 4.200 3.896 -7.851 1.00 0.00 H new ATOM 389 N LEU A 554 2.733 -1.559 -3.143 1.00 0.00 N ATOM 390 CA LEU A 554 2.668 -1.396 -1.697 1.00 0.00 C ATOM 391 C LEU A 554 4.007 -1.750 -1.059 1.00 0.00 C ATOM 392 O LEU A 554 4.381 -1.196 -0.026 1.00 0.00 O ATOM 393 CB LEU A 554 1.558 -2.269 -1.108 1.00 0.00 C ATOM 394 CG LEU A 554 0.752 -1.618 0.018 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.069 -0.352 -0.476 1.00 0.00 C ATOM 396 CD2 LEU A 554 -0.271 -2.596 0.575 1.00 0.00 C ATOM 0 H LEU A 554 2.040 -2.201 -3.527 1.00 0.00 H new ATOM 0 HA LEU A 554 2.443 -0.352 -1.481 1.00 0.00 H new ATOM 0 HB2 LEU A 554 0.874 -2.550 -1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 554 2.002 -3.190 -0.731 1.00 0.00 H new ATOM 0 HG LEU A 554 1.439 -1.346 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -0.499 0.097 0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 554 0.822 0.355 -0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 554 -0.606 -0.599 -1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -0.835 -2.116 1.375 1.00 0.00 H new ATOM 0 HD22 LEU A 554 -0.954 -2.900 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 554 0.242 -3.474 0.969 1.00 0.00 H new ATOM 408 N ARG A 555 4.729 -2.675 -1.688 1.00 0.00 N ATOM 409 CA ARG A 555 6.030 -3.101 -1.188 1.00 0.00 C ATOM 410 C ARG A 555 6.973 -1.906 -1.061 1.00 0.00 C ATOM 411 O ARG A 555 7.647 -1.739 -0.044 1.00 0.00 O ATOM 412 CB ARG A 555 6.630 -4.172 -2.110 1.00 0.00 C ATOM 413 CG ARG A 555 7.453 -3.616 -3.264 1.00 0.00 C ATOM 414 CD ARG A 555 7.981 -4.726 -4.159 1.00 0.00 C ATOM 415 NE ARG A 555 6.903 -5.531 -4.729 1.00 0.00 N ATOM 416 CZ ARG A 555 7.094 -6.499 -5.622 1.00 0.00 C ATOM 417 NH1 ARG A 555 8.317 -6.785 -6.049 1.00 0.00 N ATOM 418 NH2 ARG A 555 6.059 -7.183 -6.090 1.00 0.00 N ATOM 0 H ARG A 555 4.433 -3.143 -2.545 1.00 0.00 H new ATOM 0 HA ARG A 555 5.897 -3.535 -0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 555 7.260 -4.834 -1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 555 5.821 -4.780 -2.516 1.00 0.00 H new ATOM 0 HG2 ARG A 555 6.841 -2.933 -3.853 1.00 0.00 H new ATOM 0 HG3 ARG A 555 8.288 -3.037 -2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 555 8.573 -4.291 -4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 555 8.648 -5.369 -3.584 1.00 0.00 H new ATOM 0 HE ARG A 555 5.948 -5.340 -4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 555 9.117 -6.262 -5.693 1.00 0.00 H new ATOM 0 HH12 ARG A 555 8.457 -7.528 -6.734 1.00 0.00 H new ATOM 0 HH21 ARG A 555 5.116 -6.967 -5.766 1.00 0.00 H new ATOM 0 HH22 ARG A 555 6.205 -7.925 -6.774 1.00 0.00 H new ATOM 432 N ALA A 556 7.009 -1.075 -2.100 1.00 0.00 N ATOM 433 CA ALA A 556 7.860 0.105 -2.103 1.00 0.00 C ATOM 434 C ALA A 556 7.294 1.183 -1.186 1.00 0.00 C ATOM 435 O ALA A 556 8.037 1.948 -0.573 1.00 0.00 O ATOM 436 CB ALA A 556 8.017 0.640 -3.518 1.00 0.00 C ATOM 0 H ALA A 556 6.458 -1.200 -2.949 1.00 0.00 H new ATOM 0 HA ALA A 556 8.842 -0.181 -1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 556 8.656 1.523 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 556 8.469 -0.126 -4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 556 7.038 0.907 -3.917 1.00 0.00 H new ATOM 442 N HIS A 557 5.969 1.234 -1.102 1.00 0.00 N ATOM 443 CA HIS A 557 5.287 2.209 -0.267 1.00 0.00 C ATOM 444 C HIS A 557 5.440 1.862 1.213 1.00 0.00 C ATOM 445 O HIS A 557 5.518 2.748 2.064 1.00 0.00 O ATOM 446 CB HIS A 557 3.806 2.269 -0.655 1.00 0.00 C ATOM 447 CG HIS A 557 2.922 2.909 0.372 1.00 0.00 C ATOM 448 ND1 HIS A 557 1.910 2.247 1.027 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.914 4.178 0.855 1.00 0.00 C ATOM 450 CE1 HIS A 557 1.329 3.111 1.867 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.901 4.299 1.803 1.00 0.00 N ATOM 0 H HIS A 557 5.344 0.605 -1.607 1.00 0.00 H new ATOM 0 HA HIS A 557 5.740 3.187 -0.428 1.00 0.00 H new ATOM 0 HB2 HIS A 557 3.710 2.818 -1.592 1.00 0.00 H new ATOM 0 HB3 HIS A 557 3.451 1.256 -0.842 1.00 0.00 H new ATOM 0 HD1 HIS A 557 1.649 1.270 0.896 1.00 0.00 H new ATOM 0 HD2 HIS A 557 3.586 4.967 0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 557 0.499 2.868 2.514 1.00 0.00 H new ATOM 459 N LEU A 558 5.475 0.567 1.512 1.00 0.00 N ATOM 460 CA LEU A 558 5.610 0.101 2.885 1.00 0.00 C ATOM 461 C LEU A 558 6.994 0.419 3.446 1.00 0.00 C ATOM 462 O LEU A 558 7.123 0.870 4.584 1.00 0.00 O ATOM 463 CB LEU A 558 5.352 -1.406 2.961 1.00 0.00 C ATOM 464 CG LEU A 558 3.893 -1.802 3.194 1.00 0.00 C ATOM 465 CD1 LEU A 558 3.764 -3.313 3.314 1.00 0.00 C ATOM 466 CD2 LEU A 558 3.349 -1.119 4.440 1.00 0.00 C ATOM 0 H LEU A 558 5.411 -0.179 0.819 1.00 0.00 H new ATOM 0 HA LEU A 558 4.869 0.625 3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 558 5.693 -1.865 2.033 1.00 0.00 H new ATOM 0 HB3 LEU A 558 5.959 -1.823 3.765 1.00 0.00 H new ATOM 0 HG LEU A 558 3.305 -1.474 2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 558 2.719 -3.577 3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.116 -3.782 2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.364 -3.664 4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 558 2.310 -1.412 4.591 1.00 0.00 H new ATOM 0 HD22 LEU A 558 3.940 -1.418 5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 558 3.407 -0.038 4.317 1.00 0.00 H new ATOM 478 N ARG A 559 8.027 0.177 2.644 1.00 0.00 N ATOM 479 CA ARG A 559 9.399 0.435 3.069 1.00 0.00 C ATOM 480 C ARG A 559 9.592 1.904 3.435 1.00 0.00 C ATOM 481 O ARG A 559 10.416 2.238 4.287 1.00 0.00 O ATOM 482 CB ARG A 559 10.386 0.029 1.970 1.00 0.00 C ATOM 483 CG ARG A 559 10.323 0.910 0.731 1.00 0.00 C ATOM 484 CD ARG A 559 11.688 1.482 0.381 1.00 0.00 C ATOM 485 NE ARG A 559 12.229 2.305 1.461 1.00 0.00 N ATOM 486 CZ ARG A 559 13.193 3.208 1.294 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.727 3.407 0.095 1.00 0.00 N ATOM 488 NH2 ARG A 559 13.625 3.914 2.330 1.00 0.00 N ATOM 0 H ARG A 559 7.940 -0.196 1.699 1.00 0.00 H new ATOM 0 HA ARG A 559 9.595 -0.166 3.957 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.398 0.059 2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.189 -1.003 1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 559 9.945 0.329 -0.110 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.618 1.725 0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.379 0.667 0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.609 2.081 -0.526 1.00 0.00 H new ATOM 0 HE ARG A 559 11.845 2.180 2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.399 2.866 -0.705 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.465 4.100 -0.026 1.00 0.00 H new ATOM 0 HH21 ARG A 559 13.219 3.765 3.254 1.00 0.00 H new ATOM 0 HH22 ARG A 559 14.364 4.606 2.203 1.00 0.00 H new ATOM 502 N TRP A 560 8.828 2.778 2.788 1.00 0.00 N ATOM 503 CA TRP A 560 8.916 4.210 3.049 1.00 0.00 C ATOM 504 C TRP A 560 8.369 4.542 4.434 1.00 0.00 C ATOM 505 O TRP A 560 8.814 5.494 5.076 1.00 0.00 O ATOM 506 CB TRP A 560 8.152 4.993 1.978 1.00 0.00 C ATOM 507 CG TRP A 560 9.026 5.907 1.176 1.00 0.00 C ATOM 508 CD1 TRP A 560 10.160 5.569 0.496 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.838 7.312 0.970 1.00 0.00 C ATOM 510 NE1 TRP A 560 10.689 6.677 -0.120 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.896 7.760 0.156 1.00 0.00 C ATOM 512 CE3 TRP A 560 7.878 8.235 1.395 1.00 0.00 C ATOM 513 CZ2 TRP A 560 10.019 9.089 -0.241 1.00 0.00 C ATOM 514 CZ3 TRP A 560 8.001 9.554 1.000 1.00 0.00 C ATOM 515 CH2 TRP A 560 9.065 9.970 0.189 1.00 0.00 C ATOM 0 H TRP A 560 8.141 2.520 2.079 1.00 0.00 H new ATOM 0 HA TRP A 560 9.966 4.499 3.016 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.660 4.290 1.306 1.00 0.00 H new ATOM 0 HB3 TRP A 560 7.368 5.579 2.457 1.00 0.00 H new ATOM 0 HD1 TRP A 560 10.580 4.575 0.449 1.00 0.00 H new ATOM 0 HE1 TRP A 560 11.535 6.691 -0.690 1.00 0.00 H new ATOM 0 HE3 TRP A 560 7.055 7.923 2.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.838 9.413 -0.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 7.265 10.276 1.322 1.00 0.00 H new ATOM 0 HH2 TRP A 560 9.133 11.008 -0.103 1.00 0.00 H new ATOM 526 N HIS A 561 7.403 3.751 4.889 1.00 0.00 N ATOM 527 CA HIS A 561 6.797 3.960 6.198 1.00 0.00 C ATOM 528 C HIS A 561 7.726 3.481 7.309 1.00 0.00 C ATOM 529 O HIS A 561 7.795 4.089 8.376 1.00 0.00 O ATOM 530 CB HIS A 561 5.457 3.225 6.285 1.00 0.00 C ATOM 531 CG HIS A 561 4.298 4.036 5.796 1.00 0.00 C ATOM 532 ND1 HIS A 561 3.845 5.179 6.416 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.493 3.850 4.718 1.00 0.00 C ATOM 534 CE1 HIS A 561 2.802 5.642 5.713 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.549 4.872 4.673 1.00 0.00 N ATOM 0 H HIS A 561 7.023 2.959 4.370 1.00 0.00 H new ATOM 0 HA HIS A 561 6.627 5.029 6.327 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.518 2.305 5.703 1.00 0.00 H new ATOM 0 HB3 HIS A 561 5.277 2.936 7.320 1.00 0.00 H new ATOM 0 HD1 HIS A 561 4.234 5.599 7.260 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.573 3.039 4.009 1.00 0.00 H new ATOM 0 HE1 HIS A 561 2.242 6.530 5.966 1.00 0.00 H new ATOM 543 N THR A 562 8.438 2.388 7.046 1.00 0.00 N ATOM 544 CA THR A 562 9.368 1.815 8.017 1.00 0.00 C ATOM 545 C THR A 562 8.661 1.489 9.332 1.00 0.00 C ATOM 546 O THR A 562 8.257 0.350 9.561 1.00 0.00 O ATOM 547 CB THR A 562 10.547 2.765 8.266 1.00 0.00 C ATOM 548 OG1 THR A 562 10.314 4.032 7.676 1.00 0.00 O ATOM 549 CG2 THR A 562 11.858 2.242 7.720 1.00 0.00 C ATOM 0 H THR A 562 8.388 1.879 6.164 1.00 0.00 H new ATOM 0 HA THR A 562 9.753 0.885 7.599 1.00 0.00 H new ATOM 0 HB THR A 562 10.624 2.846 9.350 1.00 0.00 H new ATOM 0 HG1 THR A 562 11.079 4.620 7.850 1.00 0.00 H new ATOM 0 HG21 THR A 562 12.651 2.960 7.929 1.00 0.00 H new ATOM 0 HG22 THR A 562 12.096 1.290 8.195 1.00 0.00 H new ATOM 0 HG23 THR A 562 11.772 2.099 6.643 1.00 0.00 H new