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 96:sc= -0.632 USER MOD Set 1.2: A 544 CYS SG : rot 144:sc= -0.484! USER MOD Set 1.3: A 557 HIS : no HE2:sc= -4.47! C(o=-7.2!,f=-14!) USER MOD Set 1.4: A 561 HIS : no HE2:sc= -1.57 K(o=-7.2,f=-15!) USER MOD Single : A 536 GLN : amide:sc= -0.257 K(o=-0.26,f=-1.3!) USER MOD Single : A 537 HIS : no HE2:sc= -1.15 K(o=-1.2,f=-2.7!) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 546 LYS NZ :NH3+ -164:sc= -1.44 (180deg=-2.67!) 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= -0.201 X(o=-0.2,f=-0.4) USER MOD Single : A 562 THR OG1 : rot 180:sc= -0.0884 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -8.559 -0.404 -4.894 1.00 0.00 N ATOM 120 CA GLN A 536 -7.276 0.271 -5.048 1.00 0.00 C ATOM 121 C GLN A 536 -6.344 -0.059 -3.887 1.00 0.00 C ATOM 122 O GLN A 536 -6.693 -0.841 -3.002 1.00 0.00 O ATOM 123 CB GLN A 536 -7.480 1.785 -5.139 1.00 0.00 C ATOM 124 CG GLN A 536 -8.238 2.223 -6.382 1.00 0.00 C ATOM 125 CD GLN A 536 -9.296 3.266 -6.083 1.00 0.00 C ATOM 126 OE1 GLN A 536 -9.892 3.272 -5.005 1.00 0.00 O ATOM 127 NE2 GLN A 536 -9.536 4.156 -7.038 1.00 0.00 N ATOM 0 HA GLN A 536 -6.816 -0.083 -5.971 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -8.021 2.124 -4.255 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -6.507 2.276 -5.125 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -7.533 2.624 -7.110 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -8.710 1.354 -6.840 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -9.019 4.114 -7.916 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -10.238 4.882 -6.894 1.00 0.00 H new ATOM 136 N HIS A 537 -5.158 0.541 -3.896 1.00 0.00 N ATOM 137 CA HIS A 537 -4.176 0.310 -2.843 1.00 0.00 C ATOM 138 C HIS A 537 -4.192 1.445 -1.824 1.00 0.00 C ATOM 139 O HIS A 537 -3.622 2.510 -2.058 1.00 0.00 O ATOM 140 CB HIS A 537 -2.776 0.168 -3.444 1.00 0.00 C ATOM 141 CG HIS A 537 -2.590 -1.085 -4.242 1.00 0.00 C ATOM 142 ND1 HIS A 537 -3.628 -1.860 -4.710 1.00 0.00 N ATOM 143 CD2 HIS A 537 -1.451 -1.697 -4.656 1.00 0.00 C ATOM 144 CE1 HIS A 537 -3.100 -2.895 -5.377 1.00 0.00 C ATOM 145 NE2 HIS A 537 -1.782 -2.842 -5.374 1.00 0.00 N ATOM 0 H HIS A 537 -4.854 1.191 -4.621 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.440 -0.616 -2.332 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -2.575 1.028 -4.082 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -2.041 0.189 -2.640 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -4.622 -1.678 -4.573 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -0.447 -1.350 -4.459 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -3.678 -3.672 -5.855 1.00 0.00 H new ATOM 153 N ILE A 538 -4.848 1.208 -0.692 1.00 0.00 N ATOM 154 CA ILE A 538 -4.939 2.209 0.364 1.00 0.00 C ATOM 155 C ILE A 538 -4.387 1.668 1.679 1.00 0.00 C ATOM 156 O ILE A 538 -4.461 0.469 1.947 1.00 0.00 O ATOM 157 CB ILE A 538 -6.393 2.667 0.582 1.00 0.00 C ATOM 158 CG1 ILE A 538 -7.053 3.000 -0.758 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.437 3.869 1.514 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.852 1.853 -1.338 1.00 0.00 C ATOM 0 H ILE A 538 -5.324 0.331 -0.483 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.342 3.063 0.043 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.948 1.852 1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.709 3.860 -0.627 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -6.282 3.293 -1.471 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.472 4.180 1.658 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -6.002 3.599 2.476 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.869 4.690 1.076 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.292 2.159 -2.287 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -7.196 0.998 -1.501 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -8.645 1.574 -0.644 1.00 0.00 H new ATOM 172 N CYS A 539 -3.834 2.558 2.497 1.00 0.00 N ATOM 173 CA CYS A 539 -3.271 2.163 3.783 1.00 0.00 C ATOM 174 C CYS A 539 -4.357 1.628 4.712 1.00 0.00 C ATOM 175 O CYS A 539 -5.378 2.280 4.930 1.00 0.00 O ATOM 176 CB CYS A 539 -2.554 3.345 4.442 1.00 0.00 C ATOM 177 SG CYS A 539 -0.842 2.998 4.907 1.00 0.00 S ATOM 0 H CYS A 539 -3.764 3.555 2.293 1.00 0.00 H new ATOM 0 HA CYS A 539 -2.548 1.368 3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.569 4.193 3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -3.108 3.643 5.332 1.00 0.00 H new ATOM 0 HG CYS A 539 -0.045 3.414 3.969 1.00 0.00 H new ATOM 182 N HIS A 540 -4.126 0.439 5.258 1.00 0.00 N ATOM 183 CA HIS A 540 -5.082 -0.184 6.167 1.00 0.00 C ATOM 184 C HIS A 540 -4.686 0.064 7.620 1.00 0.00 C ATOM 185 O HIS A 540 -4.958 -0.757 8.496 1.00 0.00 O ATOM 186 CB HIS A 540 -5.170 -1.688 5.894 1.00 0.00 C ATOM 187 CG HIS A 540 -6.536 -2.141 5.482 1.00 0.00 C ATOM 188 ND1 HIS A 540 -7.238 -1.601 4.427 1.00 0.00 N ATOM 189 CD2 HIS A 540 -7.332 -3.109 6.005 1.00 0.00 C ATOM 190 CE1 HIS A 540 -8.413 -2.241 4.345 1.00 0.00 C ATOM 191 NE2 HIS A 540 -8.518 -3.166 5.280 1.00 0.00 N ATOM 0 H HIS A 540 -3.285 -0.113 5.087 1.00 0.00 H new ATOM 0 HA HIS A 540 -6.061 0.264 5.995 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -4.458 -1.949 5.111 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -4.871 -2.230 6.791 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -7.084 -3.735 6.849 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -9.174 -2.027 3.609 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -9.306 -3.794 5.439 1.00 0.00 H new ATOM 199 N ILE A 541 -4.043 1.200 7.866 1.00 0.00 N ATOM 200 CA ILE A 541 -3.608 1.559 9.210 1.00 0.00 C ATOM 201 C ILE A 541 -4.122 2.940 9.600 1.00 0.00 C ATOM 202 O ILE A 541 -4.094 3.873 8.797 1.00 0.00 O ATOM 203 CB ILE A 541 -2.071 1.544 9.323 1.00 0.00 C ATOM 204 CG1 ILE A 541 -1.510 0.218 8.803 1.00 0.00 C ATOM 205 CG2 ILE A 541 -1.640 1.778 10.764 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.262 0.379 7.962 1.00 0.00 C ATOM 0 H ILE A 541 -3.811 1.889 7.151 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.022 0.814 9.889 1.00 0.00 H new ATOM 0 HB ILE A 541 -1.671 2.352 8.710 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -1.286 -0.430 9.650 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -2.275 -0.284 8.211 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -0.552 1.764 10.825 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -2.010 2.746 11.102 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -2.049 0.992 11.398 1.00 0.00 H new ATOM 0 HD11 ILE A 541 0.080 -0.600 7.628 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -0.485 1.001 7.095 1.00 0.00 H new ATOM 0 HD13 ILE A 541 0.519 0.853 8.557 1.00 0.00 H new ATOM 218 N GLN A 542 -4.591 3.064 10.838 1.00 0.00 N ATOM 219 CA GLN A 542 -5.111 4.332 11.334 1.00 0.00 C ATOM 220 C GLN A 542 -4.020 5.399 11.345 1.00 0.00 C ATOM 221 O GLN A 542 -3.393 5.649 12.374 1.00 0.00 O ATOM 222 CB GLN A 542 -5.683 4.157 12.742 1.00 0.00 C ATOM 223 CG GLN A 542 -4.762 3.398 13.683 1.00 0.00 C ATOM 224 CD GLN A 542 -5.173 3.534 15.136 1.00 0.00 C ATOM 225 OE1 GLN A 542 -4.448 4.112 15.946 1.00 0.00 O ATOM 226 NE2 GLN A 542 -6.341 3.001 15.473 1.00 0.00 N ATOM 0 H GLN A 542 -4.621 2.302 11.515 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.907 4.657 10.664 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.891 5.140 13.165 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -6.635 3.630 12.676 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -4.757 2.343 13.408 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -3.743 3.764 13.562 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -6.909 2.531 14.768 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -6.670 3.061 16.437 1.00 0.00 H new ATOM 235 N GLY A 543 -3.800 6.025 10.193 1.00 0.00 N ATOM 236 CA GLY A 543 -2.785 7.056 10.092 1.00 0.00 C ATOM 237 C GLY A 543 -2.713 7.666 8.706 1.00 0.00 C ATOM 238 O GLY A 543 -2.938 8.865 8.536 1.00 0.00 O ATOM 0 H GLY A 543 -4.307 5.836 9.328 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -2.994 7.840 10.820 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -1.814 6.632 10.350 1.00 0.00 H new ATOM 242 N CYS A 544 -2.399 6.841 7.713 1.00 0.00 N ATOM 243 CA CYS A 544 -2.298 7.307 6.336 1.00 0.00 C ATOM 244 C CYS A 544 -3.680 7.446 5.705 1.00 0.00 C ATOM 245 O CYS A 544 -4.698 7.260 6.370 1.00 0.00 O ATOM 246 CB CYS A 544 -1.442 6.343 5.512 1.00 0.00 C ATOM 247 SG CYS A 544 0.302 6.808 5.411 1.00 0.00 S ATOM 0 H CYS A 544 -2.210 5.846 7.837 1.00 0.00 H new ATOM 0 HA CYS A 544 -1.823 8.288 6.344 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.517 5.346 5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.850 6.283 4.503 1.00 0.00 H new ATOM 0 HG CYS A 544 1.038 5.736 5.418 1.00 0.00 H new ATOM 252 N GLY A 545 -3.705 7.776 4.418 1.00 0.00 N ATOM 253 CA GLY A 545 -4.965 7.935 3.717 1.00 0.00 C ATOM 254 C GLY A 545 -4.767 8.374 2.282 1.00 0.00 C ATOM 255 O GLY A 545 -5.522 9.198 1.767 1.00 0.00 O ATOM 0 H GLY A 545 -2.875 7.936 3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.511 6.992 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.579 8.669 4.239 1.00 0.00 H new ATOM 259 N LYS A 546 -3.746 7.822 1.635 1.00 0.00 N ATOM 260 CA LYS A 546 -3.447 8.162 0.250 1.00 0.00 C ATOM 261 C LYS A 546 -3.980 7.091 -0.698 1.00 0.00 C ATOM 262 O LYS A 546 -4.796 6.256 -0.309 1.00 0.00 O ATOM 263 CB LYS A 546 -1.935 8.344 0.060 1.00 0.00 C ATOM 264 CG LYS A 546 -1.140 7.047 0.113 1.00 0.00 C ATOM 265 CD LYS A 546 -0.593 6.781 1.507 1.00 0.00 C ATOM 266 CE LYS A 546 -0.508 5.291 1.799 1.00 0.00 C ATOM 267 NZ LYS A 546 -1.765 4.577 1.442 1.00 0.00 N ATOM 0 H LYS A 546 -3.112 7.138 2.048 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.944 9.103 0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -1.756 8.828 -0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.562 9.018 0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.777 6.217 -0.193 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.316 7.096 -0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 546 0.397 7.228 1.602 1.00 0.00 H new ATOM 0 HD3 LYS A 546 -1.232 7.262 2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 546 0.324 4.860 1.242 1.00 0.00 H new ATOM 0 HE3 LYS A 546 -0.295 5.141 2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 -1.773 3.641 1.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 -2.583 5.128 1.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 -1.818 4.462 0.410 1.00 0.00 H new ATOM 281 N VAL A 547 -3.513 7.119 -1.942 1.00 0.00 N ATOM 282 CA VAL A 547 -3.945 6.147 -2.940 1.00 0.00 C ATOM 283 C VAL A 547 -2.774 5.692 -3.805 1.00 0.00 C ATOM 284 O VAL A 547 -1.843 6.456 -4.059 1.00 0.00 O ATOM 285 CB VAL A 547 -5.045 6.726 -3.850 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.621 5.643 -4.748 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.139 7.376 -3.016 1.00 0.00 C ATOM 0 H VAL A 547 -2.837 7.803 -2.283 1.00 0.00 H new ATOM 0 HA VAL A 547 -4.347 5.292 -2.396 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.600 7.492 -4.485 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.396 6.071 -5.383 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.829 5.228 -5.372 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -6.051 4.852 -4.134 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.908 7.780 -3.675 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.583 6.632 -2.354 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.712 8.183 -2.420 1.00 0.00 H new ATOM 297 N TYR A 548 -2.828 4.442 -4.255 1.00 0.00 N ATOM 298 CA TYR A 548 -1.772 3.884 -5.091 1.00 0.00 C ATOM 299 C TYR A 548 -2.336 2.845 -6.056 1.00 0.00 C ATOM 300 O TYR A 548 -3.374 2.239 -5.793 1.00 0.00 O ATOM 301 CB TYR A 548 -0.682 3.254 -4.221 1.00 0.00 C ATOM 302 CG TYR A 548 0.512 4.154 -4.000 1.00 0.00 C ATOM 303 CD1 TYR A 548 0.444 5.228 -3.121 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.708 3.930 -4.670 1.00 0.00 C ATOM 305 CE1 TYR A 548 1.534 6.053 -2.916 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.803 4.750 -4.470 1.00 0.00 C ATOM 307 CZ TYR A 548 2.710 5.810 -3.593 1.00 0.00 C ATOM 308 OH TYR A 548 3.797 6.629 -3.391 1.00 0.00 O ATOM 0 H TYR A 548 -3.592 3.797 -4.054 1.00 0.00 H new ATOM 0 HA TYR A 548 -1.336 4.695 -5.674 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -1.109 2.988 -3.254 1.00 0.00 H new ATOM 0 HB3 TYR A 548 -0.347 2.328 -4.688 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -0.476 5.421 -2.589 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.784 3.101 -5.359 1.00 0.00 H new ATOM 0 HE1 TYR A 548 1.465 6.884 -2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 548 3.726 4.561 -4.998 1.00 0.00 H new ATOM 0 HH TYR A 548 4.546 6.320 -3.943 1.00 0.00 H new ATOM 318 N GLY A 549 -1.644 2.645 -7.173 1.00 0.00 N ATOM 319 CA GLY A 549 -2.091 1.679 -8.160 1.00 0.00 C ATOM 320 C GLY A 549 -1.036 0.636 -8.474 1.00 0.00 C ATOM 321 O GLY A 549 -1.041 0.044 -9.553 1.00 0.00 O ATOM 0 H GLY A 549 -0.782 3.134 -7.412 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -2.990 1.183 -7.796 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -2.364 2.202 -9.077 1.00 0.00 H new ATOM 325 N LYS A 550 -0.129 0.409 -7.529 1.00 0.00 N ATOM 326 CA LYS A 550 0.936 -0.571 -7.711 1.00 0.00 C ATOM 327 C LYS A 550 1.336 -1.195 -6.378 1.00 0.00 C ATOM 328 O LYS A 550 1.695 -0.490 -5.435 1.00 0.00 O ATOM 329 CB LYS A 550 2.153 0.084 -8.367 1.00 0.00 C ATOM 330 CG LYS A 550 2.034 0.215 -9.877 1.00 0.00 C ATOM 331 CD LYS A 550 3.389 0.452 -10.524 1.00 0.00 C ATOM 332 CE LYS A 550 3.276 0.531 -12.038 1.00 0.00 C ATOM 333 NZ LYS A 550 3.225 1.940 -12.519 1.00 0.00 N ATOM 0 H LYS A 550 -0.110 0.890 -6.630 1.00 0.00 H new ATOM 0 HA LYS A 550 0.562 -1.361 -8.362 1.00 0.00 H new ATOM 0 HB2 LYS A 550 2.299 1.074 -7.935 1.00 0.00 H new ATOM 0 HB3 LYS A 550 3.042 -0.501 -8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 550 1.587 -0.690 -10.288 1.00 0.00 H new ATOM 0 HG3 LYS A 550 1.364 1.040 -10.120 1.00 0.00 H new ATOM 0 HD2 LYS A 550 3.820 1.377 -10.141 1.00 0.00 H new ATOM 0 HD3 LYS A 550 4.070 -0.354 -10.250 1.00 0.00 H new ATOM 0 HE2 LYS A 550 4.127 0.023 -12.492 1.00 0.00 H new ATOM 0 HE3 LYS A 550 2.379 0.004 -12.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 3.148 1.950 -13.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 2.399 2.418 -12.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 4.092 2.437 -12.231 1.00 0.00 H new ATOM 347 N THR A 551 1.274 -2.521 -6.308 1.00 0.00 N ATOM 348 CA THR A 551 1.632 -3.239 -5.091 1.00 0.00 C ATOM 349 C THR A 551 3.130 -3.145 -4.825 1.00 0.00 C ATOM 350 O THR A 551 3.561 -3.042 -3.676 1.00 0.00 O ATOM 351 CB THR A 551 1.211 -4.706 -5.196 1.00 0.00 C ATOM 352 OG1 THR A 551 1.534 -5.407 -4.008 1.00 0.00 O ATOM 353 CG2 THR A 551 1.865 -5.434 -6.351 1.00 0.00 C ATOM 0 H THR A 551 0.979 -3.119 -7.080 1.00 0.00 H new ATOM 0 HA THR A 551 1.104 -2.776 -4.257 1.00 0.00 H new ATOM 0 HB THR A 551 0.134 -4.687 -5.362 1.00 0.00 H new ATOM 0 HG1 THR A 551 1.256 -6.343 -4.094 1.00 0.00 H new ATOM 0 HG21 THR A 551 1.524 -6.469 -6.369 1.00 0.00 H new ATOM 0 HG22 THR A 551 1.595 -4.947 -7.288 1.00 0.00 H new ATOM 0 HG23 THR A 551 2.948 -5.411 -6.229 1.00 0.00 H new ATOM 361 N SER A 552 3.920 -3.178 -5.894 1.00 0.00 N ATOM 362 CA SER A 552 5.372 -3.093 -5.774 1.00 0.00 C ATOM 363 C SER A 552 5.779 -1.815 -5.050 1.00 0.00 C ATOM 364 O SER A 552 6.727 -1.809 -4.266 1.00 0.00 O ATOM 365 CB SER A 552 6.023 -3.140 -7.157 1.00 0.00 C ATOM 366 OG SER A 552 5.644 -4.310 -7.860 1.00 0.00 O ATOM 0 H SER A 552 3.580 -3.263 -6.852 1.00 0.00 H new ATOM 0 HA SER A 552 5.716 -3.947 -5.191 1.00 0.00 H new ATOM 0 HB2 SER A 552 5.733 -2.259 -7.729 1.00 0.00 H new ATOM 0 HB3 SER A 552 7.108 -3.110 -7.053 1.00 0.00 H new ATOM 0 HG SER A 552 6.072 -4.315 -8.742 1.00 0.00 H new ATOM 372 N HIS A 553 5.051 -0.735 -5.313 1.00 0.00 N ATOM 373 CA HIS A 553 5.332 0.547 -4.679 1.00 0.00 C ATOM 374 C HIS A 553 4.988 0.499 -3.195 1.00 0.00 C ATOM 375 O HIS A 553 5.581 1.213 -2.386 1.00 0.00 O ATOM 376 CB HIS A 553 4.541 1.663 -5.363 1.00 0.00 C ATOM 377 CG HIS A 553 5.141 2.115 -6.658 1.00 0.00 C ATOM 378 ND1 HIS A 553 5.670 3.370 -6.863 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.293 1.450 -7.832 1.00 0.00 C ATOM 380 CE1 HIS A 553 6.115 3.428 -8.125 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.910 2.288 -8.756 1.00 0.00 N ATOM 0 H HIS A 553 4.263 -0.722 -5.960 1.00 0.00 H new ATOM 0 HA HIS A 553 6.397 0.753 -4.783 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.523 1.317 -5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.472 2.515 -4.687 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.984 0.432 -8.019 1.00 0.00 H new ATOM 0 HE1 HIS A 553 6.581 4.296 -8.568 1.00 0.00 H new ATOM 0 HE2 HIS A 553 6.153 2.066 -9.721 1.00 0.00 H new ATOM 389 N LEU A 554 4.028 -0.352 -2.843 1.00 0.00 N ATOM 390 CA LEU A 554 3.606 -0.498 -1.456 1.00 0.00 C ATOM 391 C LEU A 554 4.775 -0.935 -0.577 1.00 0.00 C ATOM 392 O LEU A 554 4.834 -0.599 0.605 1.00 0.00 O ATOM 393 CB LEU A 554 2.462 -1.511 -1.354 1.00 0.00 C ATOM 394 CG LEU A 554 1.196 -0.991 -0.673 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.323 -0.243 -1.669 1.00 0.00 C ATOM 396 CD2 LEU A 554 0.423 -2.138 -0.040 1.00 0.00 C ATOM 0 H LEU A 554 3.528 -0.951 -3.501 1.00 0.00 H new ATOM 0 HA LEU A 554 3.253 0.471 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 554 2.204 -1.847 -2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 554 2.818 -2.384 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 554 1.489 -0.297 0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -0.574 0.120 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 554 0.878 0.602 -2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 554 0.038 -0.914 -2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -0.475 -1.750 0.440 1.00 0.00 H new ATOM 0 HD22 LEU A 554 0.141 -2.856 -0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 554 1.048 -2.631 0.704 1.00 0.00 H new ATOM 408 N ARG A 555 5.701 -1.689 -1.164 1.00 0.00 N ATOM 409 CA ARG A 555 6.865 -2.173 -0.433 1.00 0.00 C ATOM 410 C ARG A 555 7.724 -1.008 0.057 1.00 0.00 C ATOM 411 O ARG A 555 8.136 -0.972 1.217 1.00 0.00 O ATOM 412 CB ARG A 555 7.689 -3.125 -1.315 1.00 0.00 C ATOM 413 CG ARG A 555 8.784 -2.443 -2.125 1.00 0.00 C ATOM 414 CD ARG A 555 9.526 -3.435 -3.006 1.00 0.00 C ATOM 415 NE ARG A 555 10.424 -4.290 -2.232 1.00 0.00 N ATOM 416 CZ ARG A 555 11.563 -3.868 -1.688 1.00 0.00 C ATOM 417 NH1 ARG A 555 11.946 -2.606 -1.828 1.00 0.00 N ATOM 418 NH2 ARG A 555 12.321 -4.712 -1.000 1.00 0.00 N ATOM 0 H ARG A 555 5.667 -1.977 -2.142 1.00 0.00 H new ATOM 0 HA ARG A 555 6.518 -2.724 0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 555 8.144 -3.886 -0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 555 7.016 -3.641 -1.999 1.00 0.00 H new ATOM 0 HG2 ARG A 555 8.346 -1.661 -2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 555 9.488 -1.957 -1.450 1.00 0.00 H new ATOM 0 HD2 ARG A 555 8.806 -4.055 -3.540 1.00 0.00 H new ATOM 0 HD3 ARG A 555 10.100 -2.893 -3.758 1.00 0.00 H new ATOM 0 HE ARG A 555 10.162 -5.267 -2.101 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.367 -1.953 -2.355 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.820 -2.289 -1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 555 12.031 -5.683 -0.888 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.194 -4.389 -0.583 1.00 0.00 H new ATOM 432 N ALA A 556 7.985 -0.055 -0.833 1.00 0.00 N ATOM 433 CA ALA A 556 8.789 1.110 -0.491 1.00 0.00 C ATOM 434 C ALA A 556 8.068 1.988 0.524 1.00 0.00 C ATOM 435 O ALA A 556 8.697 2.630 1.365 1.00 0.00 O ATOM 436 CB ALA A 556 9.121 1.909 -1.743 1.00 0.00 C ATOM 0 H ALA A 556 7.650 -0.068 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 556 9.719 0.763 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.722 2.777 -1.472 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.681 1.282 -2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.198 2.241 -2.218 1.00 0.00 H new ATOM 442 N HIS A 557 6.744 2.013 0.437 1.00 0.00 N ATOM 443 CA HIS A 557 5.933 2.808 1.344 1.00 0.00 C ATOM 444 C HIS A 557 5.815 2.125 2.705 1.00 0.00 C ATOM 445 O HIS A 557 5.765 2.788 3.741 1.00 0.00 O ATOM 446 CB HIS A 557 4.542 3.038 0.744 1.00 0.00 C ATOM 447 CG HIS A 557 3.566 3.647 1.701 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.835 4.760 2.466 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.301 3.271 2.017 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.750 5.019 3.208 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.791 4.144 2.973 1.00 0.00 N ATOM 0 H HIS A 557 6.209 1.489 -0.256 1.00 0.00 H new ATOM 0 HA HIS A 557 6.421 3.772 1.486 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.635 3.686 -0.128 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.146 2.085 0.392 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.705 5.292 2.467 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.774 2.429 1.594 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.671 5.838 3.908 1.00 0.00 H new ATOM 459 N LEU A 558 5.767 0.797 2.691 1.00 0.00 N ATOM 460 CA LEU A 558 5.649 0.023 3.921 1.00 0.00 C ATOM 461 C LEU A 558 6.857 0.244 4.828 1.00 0.00 C ATOM 462 O LEU A 558 6.711 0.434 6.035 1.00 0.00 O ATOM 463 CB LEU A 558 5.503 -1.467 3.597 1.00 0.00 C ATOM 464 CG LEU A 558 4.271 -2.142 4.201 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.273 -2.001 5.715 1.00 0.00 C ATOM 466 CD2 LEU A 558 2.999 -1.554 3.610 1.00 0.00 C ATOM 0 H LEU A 558 5.808 0.234 1.841 1.00 0.00 H new ATOM 0 HA LEU A 558 4.759 0.364 4.449 1.00 0.00 H new ATOM 0 HB2 LEU A 558 5.470 -1.586 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 558 6.393 -1.989 3.948 1.00 0.00 H new ATOM 0 HG LEU A 558 4.305 -3.204 3.956 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.389 -2.487 6.127 1.00 0.00 H new ATOM 0 HD12 LEU A 558 5.168 -2.470 6.123 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.263 -0.944 5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 558 2.132 -2.046 4.051 1.00 0.00 H new ATOM 0 HD22 LEU A 558 2.958 -0.486 3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 558 2.994 -1.708 2.531 1.00 0.00 H new ATOM 478 N ARG A 559 8.049 0.217 4.240 1.00 0.00 N ATOM 479 CA ARG A 559 9.278 0.413 5.001 1.00 0.00 C ATOM 480 C ARG A 559 9.272 1.770 5.700 1.00 0.00 C ATOM 481 O ARG A 559 9.867 1.932 6.766 1.00 0.00 O ATOM 482 CB ARG A 559 10.499 0.300 4.085 1.00 0.00 C ATOM 483 CG ARG A 559 10.453 1.236 2.890 1.00 0.00 C ATOM 484 CD ARG A 559 11.820 1.386 2.240 1.00 0.00 C ATOM 485 NE ARG A 559 12.834 1.849 3.187 1.00 0.00 N ATOM 486 CZ ARG A 559 13.647 1.040 3.865 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.559 -0.278 3.727 1.00 0.00 N ATOM 488 NH2 ARG A 559 14.548 1.552 4.693 1.00 0.00 N ATOM 0 H ARG A 559 8.190 0.062 3.242 1.00 0.00 H new ATOM 0 HA ARG A 559 9.334 -0.367 5.760 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.398 0.509 4.665 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.581 -0.727 3.728 1.00 0.00 H new ATOM 0 HG2 ARG A 559 9.741 0.856 2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.092 2.214 3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.128 0.428 1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.751 2.090 1.411 1.00 0.00 H new ATOM 0 HE ARG A 559 12.924 2.854 3.338 1.00 0.00 H new ATOM 0 HH11 ARG A 559 12.864 -0.680 3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.186 -0.889 4.251 1.00 0.00 H new ATOM 0 HH21 ARG A 559 14.617 2.563 4.810 1.00 0.00 H new ATOM 0 HH22 ARG A 559 15.172 0.935 5.213 1.00 0.00 H new ATOM 502 N TRP A 560 8.593 2.740 5.096 1.00 0.00 N ATOM 503 CA TRP A 560 8.507 4.080 5.664 1.00 0.00 C ATOM 504 C TRP A 560 7.721 4.062 6.971 1.00 0.00 C ATOM 505 O TRP A 560 8.032 4.799 7.906 1.00 0.00 O ATOM 506 CB TRP A 560 7.846 5.037 4.670 1.00 0.00 C ATOM 507 CG TRP A 560 8.530 6.368 4.583 1.00 0.00 C ATOM 508 CD1 TRP A 560 9.321 6.818 3.565 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.485 7.420 5.553 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.770 8.086 3.843 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.271 8.478 5.058 1.00 0.00 C ATOM 512 CE3 TRP A 560 7.856 7.572 6.793 1.00 0.00 C ATOM 513 CZ2 TRP A 560 9.444 9.669 5.758 1.00 0.00 C ATOM 514 CZ3 TRP A 560 8.029 8.755 7.487 1.00 0.00 C ATOM 515 CH2 TRP A 560 8.816 9.790 6.968 1.00 0.00 C ATOM 0 H TRP A 560 8.095 2.623 4.214 1.00 0.00 H new ATOM 0 HA TRP A 560 9.519 4.428 5.872 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.838 4.575 3.683 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.806 5.189 4.959 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.559 6.259 2.672 1.00 0.00 H new ATOM 0 HE1 TRP A 560 10.376 8.645 3.243 1.00 0.00 H new ATOM 0 HE3 TRP A 560 7.246 6.779 7.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.052 10.468 5.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 7.549 8.883 8.446 1.00 0.00 H new ATOM 0 HH2 TRP A 560 8.930 10.703 7.534 1.00 0.00 H new ATOM 526 N HIS A 561 6.700 3.213 7.027 1.00 0.00 N ATOM 527 CA HIS A 561 5.866 3.096 8.218 1.00 0.00 C ATOM 528 C HIS A 561 6.623 2.408 9.349 1.00 0.00 C ATOM 529 O HIS A 561 6.376 2.673 10.525 1.00 0.00 O ATOM 530 CB HIS A 561 4.589 2.317 7.895 1.00 0.00 C ATOM 531 CG HIS A 561 3.507 3.165 7.302 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.700 4.003 8.038 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.106 3.296 6.012 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.852 4.603 7.192 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.057 4.209 5.950 1.00 0.00 N ATOM 0 H HIS A 561 6.430 2.596 6.261 1.00 0.00 H new ATOM 0 HA HIS A 561 5.599 4.101 8.545 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.830 1.511 7.201 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.216 1.851 8.807 1.00 0.00 H new ATOM 0 HD1 HIS A 561 2.740 4.142 9.048 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.533 2.775 5.168 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.098 5.317 7.489 1.00 0.00 H new ATOM 543 N THR A 562 7.547 1.524 8.986 1.00 0.00 N ATOM 544 CA THR A 562 8.339 0.799 9.971 1.00 0.00 C ATOM 545 C THR A 562 9.694 1.468 10.180 1.00 0.00 C ATOM 546 O THR A 562 10.706 0.796 10.381 1.00 0.00 O ATOM 547 CB THR A 562 8.537 -0.652 9.530 1.00 0.00 C ATOM 548 OG1 THR A 562 8.809 -0.721 8.141 1.00 0.00 O ATOM 549 CG2 THR A 562 7.336 -1.531 9.807 1.00 0.00 C ATOM 0 H THR A 562 7.765 1.293 8.017 1.00 0.00 H new ATOM 0 HA THR A 562 7.797 0.813 10.917 1.00 0.00 H new ATOM 0 HB THR A 562 9.379 -1.020 10.116 1.00 0.00 H new ATOM 0 HG1 THR A 562 8.934 -1.657 7.878 1.00 0.00 H new ATOM 0 HG21 THR A 562 7.543 -2.547 9.470 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.130 -1.539 10.877 1.00 0.00 H new ATOM 0 HG23 THR A 562 6.469 -1.141 9.273 1.00 0.00 H new