USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 552 SER OG : rot -160:sc= 0 USER MOD Set 2.1: A 539 CYS SG : rot 124:sc= 1.1 USER MOD Set 2.2: A 544 CYS SG : rot -20:sc= -0.749 USER MOD Set 2.3: A 557 HIS : no HE2:sc= -1.84 K(o=-5.1,f=-16!) USER MOD Set 2.4: A 561 HIS : no HD1:sc= -3.56! C(o=-5.1!,f=-9.2!) USER MOD Single : A 536 GLN : amide:sc= -0.176 K(o=-0.18,f=-2.6!) USER MOD Single : A 537 HIS : no HD1:sc= -0.0912 X(o=-0.091,f=-0.25) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 542 GLN : amide:sc= 0.108 K(o=0.11,f=-4.9!) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot 30:sc= 0 USER MOD Single : A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -0.524 X(o=-0.52,f=-0.14) USER MOD Single : A 562 THR OG1 : rot -52:sc= 0.886 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -4.669 -4.568 -4.963 1.00 0.00 N ATOM 120 CA GLN A 536 -4.585 -3.173 -4.547 1.00 0.00 C ATOM 121 C GLN A 536 -3.721 -3.031 -3.298 1.00 0.00 C ATOM 122 O GLN A 536 -3.830 -3.823 -2.362 1.00 0.00 O ATOM 123 CB GLN A 536 -5.983 -2.613 -4.281 1.00 0.00 C ATOM 124 CG GLN A 536 -6.809 -3.466 -3.331 1.00 0.00 C ATOM 125 CD GLN A 536 -8.293 -3.412 -3.640 1.00 0.00 C ATOM 126 OE1 GLN A 536 -8.697 -3.014 -4.732 1.00 0.00 O ATOM 127 NE2 GLN A 536 -9.113 -3.814 -2.676 1.00 0.00 N ATOM 0 HA GLN A 536 -4.122 -2.605 -5.354 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -5.891 -1.609 -3.867 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -6.514 -2.520 -5.228 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -6.467 -4.500 -3.386 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -6.642 -3.129 -2.308 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -8.734 -4.136 -1.786 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -10.122 -3.800 -2.826 1.00 0.00 H new ATOM 136 N HIS A 537 -2.862 -2.017 -3.291 1.00 0.00 N ATOM 137 CA HIS A 537 -1.979 -1.772 -2.157 1.00 0.00 C ATOM 138 C HIS A 537 -2.500 -0.624 -1.297 1.00 0.00 C ATOM 139 O HIS A 537 -2.373 0.545 -1.661 1.00 0.00 O ATOM 140 CB HIS A 537 -0.564 -1.457 -2.645 1.00 0.00 C ATOM 141 CG HIS A 537 0.200 -2.667 -3.086 1.00 0.00 C ATOM 142 ND1 HIS A 537 -0.119 -3.955 -2.719 1.00 0.00 N ATOM 143 CD2 HIS A 537 1.293 -2.766 -3.886 1.00 0.00 C ATOM 144 CE1 HIS A 537 0.769 -4.778 -3.291 1.00 0.00 C ATOM 145 NE2 HIS A 537 1.647 -4.107 -4.011 1.00 0.00 N ATOM 0 H HIS A 537 -2.759 -1.352 -4.058 1.00 0.00 H new ATOM 0 HA HIS A 537 -1.954 -2.675 -1.547 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.623 -0.752 -3.474 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.014 -0.962 -1.845 1.00 0.00 H new ATOM 0 HD2 HIS A 537 1.806 -1.937 -4.351 1.00 0.00 H new ATOM 0 HE1 HIS A 537 0.767 -5.852 -3.177 1.00 0.00 H new ATOM 0 HE2 HIS A 537 2.424 -4.491 -4.548 1.00 0.00 H new ATOM 153 N ILE A 538 -3.085 -0.967 -0.154 1.00 0.00 N ATOM 154 CA ILE A 538 -3.624 0.033 0.759 1.00 0.00 C ATOM 155 C ILE A 538 -2.813 0.085 2.050 1.00 0.00 C ATOM 156 O ILE A 538 -2.478 -0.950 2.626 1.00 0.00 O ATOM 157 CB ILE A 538 -5.099 -0.253 1.102 1.00 0.00 C ATOM 158 CG1 ILE A 538 -5.913 -0.465 -0.176 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.684 0.885 1.925 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.029 -1.475 -0.021 1.00 0.00 C ATOM 0 H ILE A 538 -3.198 -1.930 0.162 1.00 0.00 H new ATOM 0 HA ILE A 538 -3.560 0.995 0.251 1.00 0.00 H new ATOM 0 HB ILE A 538 -5.146 -1.166 1.696 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -6.338 0.489 -0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.245 -0.793 -0.972 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.726 0.667 2.158 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.119 0.992 2.851 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.626 1.813 1.356 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -7.564 -1.574 -0.966 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -6.609 -2.440 0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -7.719 -1.139 0.753 1.00 0.00 H new ATOM 172 N CYS A 539 -2.500 1.296 2.499 1.00 0.00 N ATOM 173 CA CYS A 539 -1.726 1.481 3.721 1.00 0.00 C ATOM 174 C CYS A 539 -2.489 0.959 4.934 1.00 0.00 C ATOM 175 O CYS A 539 -3.283 1.680 5.538 1.00 0.00 O ATOM 176 CB CYS A 539 -1.384 2.960 3.918 1.00 0.00 C ATOM 177 SG CYS A 539 0.373 3.280 4.197 1.00 0.00 S ATOM 0 H CYS A 539 -2.770 2.163 2.035 1.00 0.00 H new ATOM 0 HA CYS A 539 -0.802 0.912 3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -1.709 3.517 3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -1.951 3.343 4.766 1.00 0.00 H new ATOM 0 HG CYS A 539 0.807 4.122 3.307 1.00 0.00 H new ATOM 182 N HIS A 540 -2.239 -0.298 5.290 1.00 0.00 N ATOM 183 CA HIS A 540 -2.900 -0.911 6.436 1.00 0.00 C ATOM 184 C HIS A 540 -2.646 -0.101 7.705 1.00 0.00 C ATOM 185 O HIS A 540 -3.434 -0.146 8.650 1.00 0.00 O ATOM 186 CB HIS A 540 -2.408 -2.347 6.627 1.00 0.00 C ATOM 187 CG HIS A 540 -2.995 -3.316 5.648 1.00 0.00 C ATOM 188 ND1 HIS A 540 -2.371 -3.704 4.483 1.00 0.00 N ATOM 189 CD2 HIS A 540 -4.178 -3.982 5.679 1.00 0.00 C ATOM 190 CE1 HIS A 540 -3.176 -4.573 3.855 1.00 0.00 C ATOM 191 NE2 HIS A 540 -4.285 -4.776 4.540 1.00 0.00 N ATOM 0 H HIS A 540 -1.585 -0.910 4.802 1.00 0.00 H new ATOM 0 HA HIS A 540 -3.973 -0.925 6.242 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.322 -2.365 6.537 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -2.650 -2.674 7.638 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -4.918 -3.908 6.462 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -2.946 -5.045 2.911 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -5.061 -5.388 4.287 1.00 0.00 H new ATOM 199 N ILE A 541 -1.541 0.639 7.716 1.00 0.00 N ATOM 200 CA ILE A 541 -1.181 1.462 8.864 1.00 0.00 C ATOM 201 C ILE A 541 -2.152 2.627 9.029 1.00 0.00 C ATOM 202 O ILE A 541 -2.865 2.991 8.094 1.00 0.00 O ATOM 203 CB ILE A 541 0.252 2.016 8.730 1.00 0.00 C ATOM 204 CG1 ILE A 541 1.210 0.919 8.256 1.00 0.00 C ATOM 205 CG2 ILE A 541 0.721 2.600 10.054 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.846 1.212 6.914 1.00 0.00 C ATOM 0 H ILE A 541 -0.879 0.685 6.941 1.00 0.00 H new ATOM 0 HA ILE A 541 -1.234 0.821 9.744 1.00 0.00 H new ATOM 0 HB ILE A 541 0.247 2.811 7.985 1.00 0.00 H new ATOM 0 HG12 ILE A 541 1.995 0.787 9.000 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.667 -0.024 8.194 1.00 0.00 H new ATOM 0 HG21 ILE A 541 1.734 2.987 9.943 1.00 0.00 H new ATOM 0 HG22 ILE A 541 0.054 3.409 10.351 1.00 0.00 H new ATOM 0 HG23 ILE A 541 0.711 1.823 10.818 1.00 0.00 H new ATOM 0 HD11 ILE A 541 2.512 0.394 6.641 1.00 0.00 H new ATOM 0 HD12 ILE A 541 1.068 1.315 6.157 1.00 0.00 H new ATOM 0 HD13 ILE A 541 2.417 2.139 6.976 1.00 0.00 H new ATOM 218 N GLN A 542 -2.175 3.208 10.224 1.00 0.00 N ATOM 219 CA GLN A 542 -3.058 4.330 10.515 1.00 0.00 C ATOM 220 C GLN A 542 -2.628 5.594 9.769 1.00 0.00 C ATOM 221 O GLN A 542 -3.353 6.588 9.754 1.00 0.00 O ATOM 222 CB GLN A 542 -3.088 4.601 12.020 1.00 0.00 C ATOM 223 CG GLN A 542 -4.021 3.678 12.786 1.00 0.00 C ATOM 224 CD GLN A 542 -3.292 2.515 13.429 1.00 0.00 C ATOM 225 OE1 GLN A 542 -2.339 1.976 12.866 1.00 0.00 O ATOM 226 NE2 GLN A 542 -3.738 2.120 14.616 1.00 0.00 N ATOM 0 H GLN A 542 -1.590 2.919 11.008 1.00 0.00 H new ATOM 0 HA GLN A 542 -4.057 4.061 10.173 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.079 4.497 12.420 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -3.393 5.634 12.189 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -4.538 4.249 13.557 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -4.783 3.294 12.108 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -4.531 2.595 15.047 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -3.287 1.342 15.097 1.00 0.00 H new ATOM 235 N GLY A 543 -1.446 5.555 9.155 1.00 0.00 N ATOM 236 CA GLY A 543 -0.950 6.708 8.424 1.00 0.00 C ATOM 237 C GLY A 543 -1.934 7.215 7.386 1.00 0.00 C ATOM 238 O GLY A 543 -2.894 7.910 7.719 1.00 0.00 O ATOM 0 H GLY A 543 -0.825 4.746 9.152 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -0.726 7.510 9.128 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -0.014 6.445 7.932 1.00 0.00 H new ATOM 242 N CYS A 544 -1.695 6.868 6.125 1.00 0.00 N ATOM 243 CA CYS A 544 -2.569 7.296 5.038 1.00 0.00 C ATOM 244 C CYS A 544 -3.344 6.113 4.463 1.00 0.00 C ATOM 245 O CYS A 544 -3.361 5.028 5.044 1.00 0.00 O ATOM 246 CB CYS A 544 -1.751 7.979 3.936 1.00 0.00 C ATOM 247 SG CYS A 544 -0.697 6.860 2.983 1.00 0.00 S ATOM 0 H CYS A 544 -0.905 6.293 5.831 1.00 0.00 H new ATOM 0 HA CYS A 544 -3.287 8.011 5.440 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -2.435 8.484 3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.126 8.749 4.389 1.00 0.00 H new ATOM 0 HG CYS A 544 -0.505 5.765 3.657 1.00 0.00 H new ATOM 252 N GLY A 545 -3.984 6.331 3.318 1.00 0.00 N ATOM 253 CA GLY A 545 -4.751 5.276 2.684 1.00 0.00 C ATOM 254 C GLY A 545 -4.718 5.366 1.171 1.00 0.00 C ATOM 255 O GLY A 545 -5.667 4.963 0.497 1.00 0.00 O ATOM 0 H GLY A 545 -3.985 7.220 2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -4.359 4.308 2.996 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.785 5.327 3.026 1.00 0.00 H new ATOM 259 N LYS A 546 -3.623 5.896 0.636 1.00 0.00 N ATOM 260 CA LYS A 546 -3.468 6.040 -0.806 1.00 0.00 C ATOM 261 C LYS A 546 -3.520 4.681 -1.497 1.00 0.00 C ATOM 262 O LYS A 546 -3.831 3.667 -0.872 1.00 0.00 O ATOM 263 CB LYS A 546 -2.148 6.743 -1.130 1.00 0.00 C ATOM 264 CG LYS A 546 -0.918 5.938 -0.744 1.00 0.00 C ATOM 265 CD LYS A 546 0.224 6.841 -0.306 1.00 0.00 C ATOM 266 CE LYS A 546 0.848 7.568 -1.487 1.00 0.00 C ATOM 267 NZ LYS A 546 0.742 9.047 -1.348 1.00 0.00 N ATOM 0 H LYS A 546 -2.829 6.233 1.181 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.294 6.647 -1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.112 6.955 -2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.121 7.702 -0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.170 5.251 0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.599 5.331 -1.591 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.144 7.569 0.417 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.985 6.247 0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.897 7.286 -1.574 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.356 7.254 -2.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 1.179 9.505 -2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 -0.260 9.319 -1.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.233 9.350 -0.483 1.00 0.00 H new ATOM 281 N VAL A 547 -3.215 4.666 -2.791 1.00 0.00 N ATOM 282 CA VAL A 547 -3.228 3.431 -3.566 1.00 0.00 C ATOM 283 C VAL A 547 -1.886 3.197 -4.251 1.00 0.00 C ATOM 284 O VAL A 547 -1.117 4.134 -4.470 1.00 0.00 O ATOM 285 CB VAL A 547 -4.338 3.449 -4.632 1.00 0.00 C ATOM 286 CG1 VAL A 547 -4.466 2.085 -5.294 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.662 3.878 -4.018 1.00 0.00 C ATOM 0 H VAL A 547 -2.956 5.496 -3.325 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.421 2.620 -2.864 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.067 4.175 -5.399 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -5.256 2.118 -6.045 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -3.522 1.822 -5.772 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -4.712 1.337 -4.541 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.434 3.885 -4.787 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -5.941 3.179 -3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.561 4.878 -3.597 1.00 0.00 H new ATOM 297 N TYR A 548 -1.610 1.941 -4.586 1.00 0.00 N ATOM 298 CA TYR A 548 -0.361 1.582 -5.247 1.00 0.00 C ATOM 299 C TYR A 548 -0.493 0.245 -5.969 1.00 0.00 C ATOM 300 O TYR A 548 -1.323 -0.588 -5.605 1.00 0.00 O ATOM 301 CB TYR A 548 0.778 1.512 -4.228 1.00 0.00 C ATOM 302 CG TYR A 548 1.489 2.830 -4.020 1.00 0.00 C ATOM 303 CD1 TYR A 548 2.317 3.358 -5.003 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.333 3.547 -2.840 1.00 0.00 C ATOM 305 CE1 TYR A 548 2.970 4.562 -4.816 1.00 0.00 C ATOM 306 CE2 TYR A 548 1.982 4.751 -2.645 1.00 0.00 C ATOM 307 CZ TYR A 548 2.799 5.254 -3.636 1.00 0.00 C ATOM 308 OH TYR A 548 3.446 6.453 -3.446 1.00 0.00 O ATOM 0 H TYR A 548 -2.235 1.154 -4.410 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.134 2.353 -5.984 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.379 1.170 -3.273 1.00 0.00 H new ATOM 0 HB3 TYR A 548 1.502 0.766 -4.556 1.00 0.00 H new ATOM 0 HD1 TYR A 548 2.453 2.819 -5.929 1.00 0.00 H new ATOM 0 HD2 TYR A 548 0.694 3.157 -2.062 1.00 0.00 H new ATOM 0 HE1 TYR A 548 3.611 4.958 -5.590 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.850 5.295 -1.722 1.00 0.00 H new ATOM 0 HH TYR A 548 3.571 6.898 -4.310 1.00 0.00 H new ATOM 318 N GLY A 549 0.330 0.046 -6.993 1.00 0.00 N ATOM 319 CA GLY A 549 0.288 -1.193 -7.749 1.00 0.00 C ATOM 320 C GLY A 549 1.625 -1.910 -7.771 1.00 0.00 C ATOM 321 O GLY A 549 1.856 -2.777 -8.614 1.00 0.00 O ATOM 0 H GLY A 549 1.025 0.720 -7.313 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -0.466 -1.852 -7.318 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -0.022 -0.980 -8.772 1.00 0.00 H new ATOM 325 N LYS A 550 2.508 -1.551 -6.843 1.00 0.00 N ATOM 326 CA LYS A 550 3.826 -2.171 -6.764 1.00 0.00 C ATOM 327 C LYS A 550 4.327 -2.205 -5.324 1.00 0.00 C ATOM 328 O LYS A 550 4.254 -1.206 -4.607 1.00 0.00 O ATOM 329 CB LYS A 550 4.822 -1.414 -7.644 1.00 0.00 C ATOM 330 CG LYS A 550 6.044 -2.235 -8.025 1.00 0.00 C ATOM 331 CD LYS A 550 7.089 -1.385 -8.729 1.00 0.00 C ATOM 332 CE LYS A 550 8.103 -2.245 -9.465 1.00 0.00 C ATOM 333 NZ LYS A 550 9.479 -1.682 -9.375 1.00 0.00 N ATOM 0 H LYS A 550 2.335 -0.836 -6.137 1.00 0.00 H new ATOM 0 HA LYS A 550 3.739 -3.196 -7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 550 4.316 -1.088 -8.553 1.00 0.00 H new ATOM 0 HB3 LYS A 550 5.147 -0.515 -7.120 1.00 0.00 H new ATOM 0 HG2 LYS A 550 6.478 -2.680 -7.130 1.00 0.00 H new ATOM 0 HG3 LYS A 550 5.743 -3.056 -8.675 1.00 0.00 H new ATOM 0 HD2 LYS A 550 6.599 -0.714 -9.435 1.00 0.00 H new ATOM 0 HD3 LYS A 550 7.603 -0.759 -7.999 1.00 0.00 H new ATOM 0 HE2 LYS A 550 8.095 -3.252 -9.048 1.00 0.00 H new ATOM 0 HE3 LYS A 550 7.814 -2.331 -10.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 10.140 -2.298 -9.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 9.493 -0.731 -9.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 9.766 -1.624 -8.377 1.00 0.00 H new ATOM 347 N THR A 551 4.838 -3.358 -4.906 1.00 0.00 N ATOM 348 CA THR A 551 5.354 -3.520 -3.552 1.00 0.00 C ATOM 349 C THR A 551 6.613 -2.685 -3.349 1.00 0.00 C ATOM 350 O THR A 551 6.856 -2.166 -2.259 1.00 0.00 O ATOM 351 CB THR A 551 5.652 -4.993 -3.268 1.00 0.00 C ATOM 352 OG1 THR A 551 6.267 -5.145 -2.001 1.00 0.00 O ATOM 353 CG2 THR A 551 6.559 -5.629 -4.299 1.00 0.00 C ATOM 0 H THR A 551 4.906 -4.194 -5.486 1.00 0.00 H new ATOM 0 HA THR A 551 4.592 -3.172 -2.855 1.00 0.00 H new ATOM 0 HB THR A 551 4.685 -5.495 -3.300 1.00 0.00 H new ATOM 0 HG1 THR A 551 6.448 -6.094 -1.837 1.00 0.00 H new ATOM 0 HG21 THR A 551 6.730 -6.673 -4.038 1.00 0.00 H new ATOM 0 HG22 THR A 551 6.089 -5.573 -5.281 1.00 0.00 H new ATOM 0 HG23 THR A 551 7.512 -5.100 -4.321 1.00 0.00 H new ATOM 361 N SER A 552 7.409 -2.554 -4.406 1.00 0.00 N ATOM 362 CA SER A 552 8.640 -1.775 -4.342 1.00 0.00 C ATOM 363 C SER A 552 8.351 -0.354 -3.872 1.00 0.00 C ATOM 364 O SER A 552 9.174 0.270 -3.203 1.00 0.00 O ATOM 365 CB SER A 552 9.324 -1.744 -5.710 1.00 0.00 C ATOM 366 OG SER A 552 9.451 -3.050 -6.247 1.00 0.00 O ATOM 0 H SER A 552 7.224 -2.977 -5.316 1.00 0.00 H new ATOM 0 HA SER A 552 9.308 -2.251 -3.625 1.00 0.00 H new ATOM 0 HB2 SER A 552 8.748 -1.121 -6.394 1.00 0.00 H new ATOM 0 HB3 SER A 552 10.310 -1.288 -5.617 1.00 0.00 H new ATOM 0 HG SER A 552 10.147 -3.054 -6.937 1.00 0.00 H new ATOM 372 N HIS A 553 7.170 0.147 -4.218 1.00 0.00 N ATOM 373 CA HIS A 553 6.764 1.489 -3.822 1.00 0.00 C ATOM 374 C HIS A 553 6.413 1.523 -2.338 1.00 0.00 C ATOM 375 O HIS A 553 6.546 2.555 -1.681 1.00 0.00 O ATOM 376 CB HIS A 553 5.566 1.951 -4.654 1.00 0.00 C ATOM 377 CG HIS A 553 5.860 2.060 -6.118 1.00 0.00 C ATOM 378 ND1 HIS A 553 7.132 2.121 -6.643 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.014 2.117 -7.178 1.00 0.00 C ATOM 380 CE1 HIS A 553 7.022 2.213 -7.976 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.757 2.214 -8.351 1.00 0.00 N ATOM 0 H HIS A 553 6.477 -0.357 -4.772 1.00 0.00 H new ATOM 0 HA HIS A 553 7.598 2.167 -4.001 1.00 0.00 H new ATOM 0 HB2 HIS A 553 4.742 1.253 -4.508 1.00 0.00 H new ATOM 0 HB3 HIS A 553 5.231 2.921 -4.286 1.00 0.00 H new ATOM 0 HD2 HIS A 553 3.936 2.091 -7.120 1.00 0.00 H new ATOM 0 HE1 HIS A 553 7.860 2.278 -8.654 1.00 0.00 H new ATOM 0 HE2 HIS A 553 5.398 2.274 -9.304 1.00 0.00 H new ATOM 389 N LEU A 554 5.968 0.382 -1.817 1.00 0.00 N ATOM 390 CA LEU A 554 5.601 0.275 -0.411 1.00 0.00 C ATOM 391 C LEU A 554 6.827 0.447 0.480 1.00 0.00 C ATOM 392 O LEU A 554 6.749 1.044 1.554 1.00 0.00 O ATOM 393 CB LEU A 554 4.937 -1.077 -0.136 1.00 0.00 C ATOM 394 CG LEU A 554 3.520 -0.998 0.433 1.00 0.00 C ATOM 395 CD1 LEU A 554 2.556 -0.449 -0.607 1.00 0.00 C ATOM 396 CD2 LEU A 554 3.064 -2.366 0.916 1.00 0.00 C ATOM 0 H LEU A 554 5.854 -0.481 -2.349 1.00 0.00 H new ATOM 0 HA LEU A 554 4.891 1.070 -0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 554 4.908 -1.646 -1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 554 5.561 -1.636 0.561 1.00 0.00 H new ATOM 0 HG LEU A 554 3.528 -0.318 1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.553 -0.400 -0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.873 0.550 -0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 554 2.550 -1.103 -1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 554 2.054 -2.292 1.318 1.00 0.00 H new ATOM 0 HD22 LEU A 554 3.072 -3.068 0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.739 -2.721 1.695 1.00 0.00 H new ATOM 408 N ARG A 555 7.959 -0.084 0.027 1.00 0.00 N ATOM 409 CA ARG A 555 9.202 0.007 0.781 1.00 0.00 C ATOM 410 C ARG A 555 9.652 1.459 0.919 1.00 0.00 C ATOM 411 O ARG A 555 10.189 1.859 1.951 1.00 0.00 O ATOM 412 CB ARG A 555 10.293 -0.836 0.107 1.00 0.00 C ATOM 413 CG ARG A 555 10.950 -0.172 -1.095 1.00 0.00 C ATOM 414 CD ARG A 555 12.366 0.283 -0.778 1.00 0.00 C ATOM 415 NE ARG A 555 12.742 1.474 -1.536 1.00 0.00 N ATOM 416 CZ ARG A 555 12.927 1.487 -2.854 1.00 0.00 C ATOM 417 NH1 ARG A 555 12.773 0.376 -3.564 1.00 0.00 N ATOM 418 NH2 ARG A 555 13.267 2.613 -3.465 1.00 0.00 N ATOM 0 H ARG A 555 8.040 -0.582 -0.860 1.00 0.00 H new ATOM 0 HA ARG A 555 9.026 -0.385 1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 555 11.062 -1.068 0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 555 9.858 -1.784 -0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 555 10.970 -0.871 -1.931 1.00 0.00 H new ATOM 0 HG3 ARG A 555 10.354 0.685 -1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 555 12.449 0.491 0.289 1.00 0.00 H new ATOM 0 HD3 ARG A 555 13.064 -0.524 -1.001 1.00 0.00 H new ATOM 0 HE ARG A 555 12.870 2.347 -1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 555 12.512 -0.494 -3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.916 0.392 -4.574 1.00 0.00 H new ATOM 0 HH21 ARG A 555 13.387 3.470 -2.925 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.409 2.622 -4.475 1.00 0.00 H new ATOM 432 N ALA A 556 9.425 2.240 -0.130 1.00 0.00 N ATOM 433 CA ALA A 556 9.800 3.645 -0.135 1.00 0.00 C ATOM 434 C ALA A 556 8.827 4.468 0.699 1.00 0.00 C ATOM 435 O ALA A 556 9.234 5.320 1.488 1.00 0.00 O ATOM 436 CB ALA A 556 9.857 4.173 -1.560 1.00 0.00 C ATOM 0 H ALA A 556 8.981 1.921 -0.991 1.00 0.00 H new ATOM 0 HA ALA A 556 10.791 3.736 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.139 5.226 -1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.595 3.607 -2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.878 4.065 -2.027 1.00 0.00 H new ATOM 442 N HIS A 557 7.539 4.203 0.521 1.00 0.00 N ATOM 443 CA HIS A 557 6.507 4.912 1.259 1.00 0.00 C ATOM 444 C HIS A 557 6.520 4.503 2.729 1.00 0.00 C ATOM 445 O HIS A 557 6.142 5.283 3.604 1.00 0.00 O ATOM 446 CB HIS A 557 5.130 4.637 0.643 1.00 0.00 C ATOM 447 CG HIS A 557 3.986 5.080 1.502 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.920 6.309 2.119 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.852 4.422 1.856 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.777 6.358 2.816 1.00 0.00 C ATOM 451 NE2 HIS A 557 2.093 5.238 2.690 1.00 0.00 N ATOM 0 H HIS A 557 7.186 3.501 -0.129 1.00 0.00 H new ATOM 0 HA HIS A 557 6.712 5.981 1.197 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.066 5.142 -0.321 1.00 0.00 H new ATOM 0 HB3 HIS A 557 5.035 3.568 0.450 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.618 7.051 2.057 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.582 3.425 1.541 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.457 7.205 3.405 1.00 0.00 H new ATOM 459 N LEU A 558 6.953 3.274 2.995 1.00 0.00 N ATOM 460 CA LEU A 558 7.010 2.764 4.358 1.00 0.00 C ATOM 461 C LEU A 558 8.080 3.489 5.169 1.00 0.00 C ATOM 462 O LEU A 558 7.839 3.902 6.303 1.00 0.00 O ATOM 463 CB LEU A 558 7.289 1.259 4.352 1.00 0.00 C ATOM 464 CG LEU A 558 6.044 0.371 4.327 1.00 0.00 C ATOM 465 CD1 LEU A 558 6.432 -1.086 4.125 1.00 0.00 C ATOM 466 CD2 LEU A 558 5.244 0.538 5.610 1.00 0.00 C ATOM 0 H LEU A 558 7.269 2.614 2.284 1.00 0.00 H new ATOM 0 HA LEU A 558 6.042 2.945 4.826 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.903 1.022 3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.877 1.010 5.236 1.00 0.00 H new ATOM 0 HG LEU A 558 5.418 0.679 3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 558 5.534 -1.703 4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 558 6.962 -1.194 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 558 7.079 -1.407 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 558 4.362 -0.101 5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 558 5.862 0.257 6.463 1.00 0.00 H new ATOM 0 HD23 LEU A 558 4.934 1.578 5.713 1.00 0.00 H new ATOM 478 N ARG A 559 9.263 3.639 4.581 1.00 0.00 N ATOM 479 CA ARG A 559 10.368 4.315 5.252 1.00 0.00 C ATOM 480 C ARG A 559 9.989 5.749 5.612 1.00 0.00 C ATOM 481 O ARG A 559 10.478 6.301 6.597 1.00 0.00 O ATOM 482 CB ARG A 559 11.616 4.307 4.366 1.00 0.00 C ATOM 483 CG ARG A 559 11.438 5.047 3.051 1.00 0.00 C ATOM 484 CD ARG A 559 12.747 5.654 2.572 1.00 0.00 C ATOM 485 NE ARG A 559 13.239 6.684 3.483 1.00 0.00 N ATOM 486 CZ ARG A 559 14.141 7.602 3.146 1.00 0.00 C ATOM 487 NH1 ARG A 559 14.652 7.623 1.921 1.00 0.00 N ATOM 488 NH2 ARG A 559 14.534 8.503 4.036 1.00 0.00 N ATOM 0 H ARG A 559 9.481 3.302 3.643 1.00 0.00 H new ATOM 0 HA ARG A 559 10.586 3.775 6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 559 12.444 4.756 4.916 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.895 3.274 4.156 1.00 0.00 H new ATOM 0 HG2 ARG A 559 11.056 4.361 2.295 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.694 5.834 3.173 1.00 0.00 H new ATOM 0 HD2 ARG A 559 13.496 4.869 2.474 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.606 6.085 1.581 1.00 0.00 H new ATOM 0 HE ARG A 559 12.869 6.701 4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 559 14.353 6.933 1.232 1.00 0.00 H new ATOM 0 HH12 ARG A 559 15.343 8.329 1.669 1.00 0.00 H new ATOM 0 HH21 ARG A 559 14.145 8.492 4.979 1.00 0.00 H new ATOM 0 HH22 ARG A 559 15.226 9.207 3.778 1.00 0.00 H new ATOM 502 N TRP A 560 9.114 6.345 4.808 1.00 0.00 N ATOM 503 CA TRP A 560 8.668 7.713 5.045 1.00 0.00 C ATOM 504 C TRP A 560 7.818 7.796 6.309 1.00 0.00 C ATOM 505 O TRP A 560 7.848 8.797 7.025 1.00 0.00 O ATOM 506 CB TRP A 560 7.870 8.226 3.844 1.00 0.00 C ATOM 507 CG TRP A 560 8.246 9.616 3.430 1.00 0.00 C ATOM 508 CD1 TRP A 560 7.433 10.712 3.407 1.00 0.00 C ATOM 509 CD2 TRP A 560 9.531 10.059 2.980 1.00 0.00 C ATOM 510 NE1 TRP A 560 8.134 11.810 2.969 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.424 11.434 2.701 1.00 0.00 C ATOM 512 CE3 TRP A 560 10.762 9.426 2.786 1.00 0.00 C ATOM 513 CZ2 TRP A 560 10.501 12.186 2.239 1.00 0.00 C ATOM 514 CZ3 TRP A 560 11.831 10.173 2.328 1.00 0.00 C ATOM 515 CH2 TRP A 560 11.694 11.541 2.059 1.00 0.00 C ATOM 0 H TRP A 560 8.700 5.902 3.987 1.00 0.00 H new ATOM 0 HA TRP A 560 9.550 8.339 5.180 1.00 0.00 H new ATOM 0 HB2 TRP A 560 8.021 7.551 3.002 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.807 8.202 4.086 1.00 0.00 H new ATOM 0 HD1 TRP A 560 6.391 10.716 3.691 1.00 0.00 H new ATOM 0 HE1 TRP A 560 7.756 12.751 2.861 1.00 0.00 H new ATOM 0 HE3 TRP A 560 10.876 8.372 2.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.398 13.241 2.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 12.787 9.694 2.175 1.00 0.00 H new ATOM 0 HH2 TRP A 560 12.548 12.098 1.702 1.00 0.00 H new ATOM 526 N HIS A 561 7.061 6.737 6.576 1.00 0.00 N ATOM 527 CA HIS A 561 6.201 6.688 7.753 1.00 0.00 C ATOM 528 C HIS A 561 7.029 6.557 9.027 1.00 0.00 C ATOM 529 O HIS A 561 6.659 7.084 10.076 1.00 0.00 O ATOM 530 CB HIS A 561 5.221 5.519 7.645 1.00 0.00 C ATOM 531 CG HIS A 561 3.939 5.874 6.958 1.00 0.00 C ATOM 532 ND1 HIS A 561 3.053 6.817 7.427 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.400 5.391 5.810 1.00 0.00 C ATOM 534 CE1 HIS A 561 2.024 6.877 6.571 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.186 6.031 5.572 1.00 0.00 N ATOM 0 H HIS A 561 7.026 5.901 5.993 1.00 0.00 H new ATOM 0 HA HIS A 561 5.639 7.621 7.801 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.700 4.703 7.104 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.997 5.150 8.646 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.842 4.632 5.182 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.173 7.532 6.684 1.00 0.00 H new ATOM 0 HE2 HIS A 561 1.553 5.877 4.787 1.00 0.00 H new ATOM 543 N THR A 562 8.151 5.850 8.928 1.00 0.00 N ATOM 544 CA THR A 562 9.034 5.647 10.073 1.00 0.00 C ATOM 545 C THR A 562 8.279 5.018 11.240 1.00 0.00 C ATOM 546 O THR A 562 7.090 4.719 11.135 1.00 0.00 O ATOM 547 CB THR A 562 9.656 6.976 10.509 1.00 0.00 C ATOM 548 OG1 THR A 562 8.731 7.741 11.261 1.00 0.00 O ATOM 549 CG2 THR A 562 10.124 7.829 9.350 1.00 0.00 C ATOM 0 H THR A 562 8.471 5.408 8.066 1.00 0.00 H new ATOM 0 HA THR A 562 9.828 4.965 9.769 1.00 0.00 H new ATOM 0 HB THR A 562 10.523 6.704 11.110 1.00 0.00 H new ATOM 0 HG1 THR A 562 7.889 7.816 10.765 1.00 0.00 H new ATOM 0 HG21 THR A 562 10.554 8.756 9.730 1.00 0.00 H new ATOM 0 HG22 THR A 562 10.878 7.286 8.780 1.00 0.00 H new ATOM 0 HG23 THR A 562 9.278 8.060 8.704 1.00 0.00 H new