USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 193 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 530 CYS SG : rot -10:sc= -1.19 USER MOD Set 1.2: A 533 CYS SG : rot -54:sc= -0.171 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -2.33 K(o=-5.2,f=-7.8) USER MOD Set 1.4: A 547 GLN : amide:sc= 0 K(o=-5.2,f=-6.4) USER MOD Set 1.5: A 550 HIS : no HD1:sc= -1.47 X(o=-5.2,f=-5.6) USER MOD Set 2.1: A 528 HIS :FLIP no HE2:sc= -5! C(o=-5.9!,f=-5!) USER MOD Set 2.2: A 540 LYS NZ :NH3+ 159:sc= -0.0458 (180deg=-0.288) USER MOD Single : A 531 ASN : amide:sc= 0.111 X(o=0.11,f=-0.026) USER MOD Single : A 532 ASN : amide:sc=-0.00148 X(o=-0.0015,f=-0.057) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 538 SER OG : rot 180:sc= 0 USER MOD Single : A 541 SER OG : rot 180:sc= -0.114 USER MOD Single : A 542 GLN : amide:sc= -1.23 K(o=-1.2,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.888 -6.187 1.142 1.00 0.00 N ATOM 104 CA LEU A 527 -10.075 -5.981 2.335 1.00 0.00 C ATOM 105 C LEU A 527 -9.234 -4.714 2.209 1.00 0.00 C ATOM 106 O LEU A 527 -9.202 -3.884 3.118 1.00 0.00 O ATOM 107 CB LEU A 527 -9.166 -7.188 2.572 1.00 0.00 C ATOM 108 CG LEU A 527 -9.791 -8.560 2.311 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.888 -9.666 2.833 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.169 -8.648 2.949 1.00 0.00 C ATOM 0 HA LEU A 527 -10.746 -5.867 3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.286 -7.085 1.937 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.819 -7.159 3.605 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.902 -8.688 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.349 -10.634 2.638 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.923 -9.616 2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.744 -9.542 3.906 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.599 -9.630 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -11.082 -8.498 4.025 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.815 -7.879 2.526 1.00 0.00 H new ATOM 122 N HIS A 528 -8.555 -4.571 1.075 1.00 0.00 N ATOM 123 CA HIS A 528 -7.716 -3.404 0.828 1.00 0.00 C ATOM 124 C HIS A 528 -7.943 -2.860 -0.579 1.00 0.00 C ATOM 125 O HIS A 528 -7.347 -3.339 -1.543 1.00 0.00 O ATOM 126 CB HIS A 528 -6.242 -3.761 1.018 1.00 0.00 C ATOM 127 CG HIS A 528 -5.836 -3.884 2.455 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.953 -4.917 3.322 1.00 0.00 N flip ATOM 129 CD2 HIS A 528 -5.230 -2.863 3.156 1.00 0.00 C flip ATOM 130 CE1 HIS A 528 -5.421 -4.505 4.519 1.00 0.00 C flip ATOM 131 NE2 HIS A 528 -4.991 -3.263 4.392 1.00 0.00 N flip ATOM 0 H HIS A 528 -8.570 -5.249 0.313 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.990 -2.631 1.546 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.036 -4.703 0.509 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.627 -2.999 0.539 1.00 0.00 H new ATOM 0 HD1 HIS A 528 -6.360 -5.831 3.123 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -4.989 -1.889 2.757 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -5.364 -5.100 5.418 1.00 0.00 H new ATOM 139 N GLU A 529 -8.809 -1.857 -0.688 1.00 0.00 N ATOM 140 CA GLU A 529 -9.114 -1.249 -1.978 1.00 0.00 C ATOM 141 C GLU A 529 -8.188 -0.069 -2.256 1.00 0.00 C ATOM 142 O GLU A 529 -7.747 0.619 -1.336 1.00 0.00 O ATOM 143 CB GLU A 529 -10.572 -0.788 -2.016 1.00 0.00 C ATOM 144 CG GLU A 529 -11.084 -0.504 -3.419 1.00 0.00 C ATOM 145 CD GLU A 529 -12.341 0.344 -3.420 1.00 0.00 C ATOM 146 OE1 GLU A 529 -13.437 -0.218 -3.218 1.00 0.00 O ATOM 147 OE2 GLU A 529 -12.228 1.571 -3.624 1.00 0.00 O ATOM 0 H GLU A 529 -9.311 -1.449 0.100 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.957 -2.001 -2.752 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.198 -1.553 -1.558 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.675 0.113 -1.411 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.307 0.004 -3.990 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.286 -1.447 -3.926 1.00 0.00 H new ATOM 154 N CYS A 530 -7.897 0.159 -3.533 1.00 0.00 N ATOM 155 CA CYS A 530 -7.024 1.255 -3.935 1.00 0.00 C ATOM 156 C CYS A 530 -7.813 2.551 -4.091 1.00 0.00 C ATOM 157 O CYS A 530 -8.741 2.632 -4.895 1.00 0.00 O ATOM 158 CB CYS A 530 -6.316 0.915 -5.248 1.00 0.00 C ATOM 159 SG CYS A 530 -4.927 2.022 -5.652 1.00 0.00 S ATOM 0 H CYS A 530 -8.254 -0.401 -4.307 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.278 1.397 -3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.947 -0.109 -5.195 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.043 0.950 -6.060 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.931 3.037 -4.840 1.00 0.00 H new ATOM 164 N ASN A 531 -7.437 3.563 -3.316 1.00 0.00 N ATOM 165 CA ASN A 531 -8.110 4.856 -3.367 1.00 0.00 C ATOM 166 C ASN A 531 -7.547 5.718 -4.494 1.00 0.00 C ATOM 167 O ASN A 531 -7.447 6.937 -4.366 1.00 0.00 O ATOM 168 CB ASN A 531 -7.962 5.585 -2.030 1.00 0.00 C ATOM 169 CG ASN A 531 -9.110 6.540 -1.762 1.00 0.00 C ATOM 170 OD1 ASN A 531 -10.098 6.176 -1.124 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.983 7.768 -2.249 1.00 0.00 N ATOM 0 H ASN A 531 -6.670 3.513 -2.645 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.168 4.679 -3.562 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -7.906 4.853 -1.224 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -7.023 6.139 -2.023 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -9.722 8.455 -2.100 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -8.146 8.025 -2.772 1.00 0.00 H new ATOM 178 N ASN A 532 -7.181 5.074 -5.598 1.00 0.00 N ATOM 179 CA ASN A 532 -6.629 5.781 -6.747 1.00 0.00 C ATOM 180 C ASN A 532 -7.323 5.351 -8.036 1.00 0.00 C ATOM 181 O ASN A 532 -7.769 6.186 -8.823 1.00 0.00 O ATOM 182 CB ASN A 532 -5.124 5.524 -6.855 1.00 0.00 C ATOM 183 CG ASN A 532 -4.307 6.552 -6.096 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.380 7.749 -6.375 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.521 6.087 -5.131 1.00 0.00 N ATOM 0 H ASN A 532 -7.257 4.064 -5.721 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.800 6.848 -6.602 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.899 4.529 -6.470 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.831 5.534 -7.905 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.946 6.730 -4.587 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -3.492 5.087 -4.934 1.00 0.00 H new ATOM 192 N CYS A 533 -7.411 4.041 -8.245 1.00 0.00 N ATOM 193 CA CYS A 533 -8.051 3.498 -9.437 1.00 0.00 C ATOM 194 C CYS A 533 -9.341 2.766 -9.077 1.00 0.00 C ATOM 195 O CYS A 533 -10.382 2.979 -9.697 1.00 0.00 O ATOM 196 CB CYS A 533 -7.098 2.548 -10.164 1.00 0.00 C ATOM 197 SG CYS A 533 -6.543 1.136 -9.156 1.00 0.00 S ATOM 0 H CYS A 533 -7.047 3.336 -7.604 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.299 4.329 -10.097 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.592 2.170 -11.059 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.225 3.110 -10.495 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.036 1.572 -8.041 1.00 0.00 H new ATOM 202 N GLY A 534 -9.263 1.903 -8.069 1.00 0.00 N ATOM 203 CA GLY A 534 -10.430 1.153 -7.643 1.00 0.00 C ATOM 204 C GLY A 534 -10.175 -0.341 -7.598 1.00 0.00 C ATOM 205 O GLY A 534 -11.089 -1.141 -7.793 1.00 0.00 O ATOM 0 H GLY A 534 -8.413 1.710 -7.540 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.738 1.496 -6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.257 1.357 -8.323 1.00 0.00 H new ATOM 209 N LYS A 535 -8.927 -0.718 -7.341 1.00 0.00 N ATOM 210 CA LYS A 535 -8.552 -2.126 -7.271 1.00 0.00 C ATOM 211 C LYS A 535 -8.738 -2.669 -5.858 1.00 0.00 C ATOM 212 O LYS A 535 -9.072 -1.925 -4.936 1.00 0.00 O ATOM 213 CB LYS A 535 -7.098 -2.310 -7.712 1.00 0.00 C ATOM 214 CG LYS A 535 -6.942 -2.560 -9.202 1.00 0.00 C ATOM 215 CD LYS A 535 -5.644 -3.288 -9.512 1.00 0.00 C ATOM 216 CE LYS A 535 -5.331 -3.259 -11.000 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.283 -4.253 -11.366 1.00 0.00 N ATOM 0 H LYS A 535 -8.158 -0.068 -7.178 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.203 -2.684 -7.944 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.529 -1.421 -7.440 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.664 -3.146 -7.164 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.785 -3.148 -9.564 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -6.964 -1.610 -9.736 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.826 -2.828 -8.958 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.716 -4.322 -9.174 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.240 -3.464 -11.566 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -4.998 -2.260 -11.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.098 -4.202 -12.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -3.408 -4.043 -10.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -4.611 -5.209 -11.121 1.00 0.00 H new ATOM 231 N ALA A 536 -8.519 -3.970 -5.695 1.00 0.00 N ATOM 232 CA ALA A 536 -8.659 -4.611 -4.394 1.00 0.00 C ATOM 233 C ALA A 536 -7.620 -5.711 -4.209 1.00 0.00 C ATOM 234 O ALA A 536 -7.393 -6.522 -5.108 1.00 0.00 O ATOM 235 CB ALA A 536 -10.063 -5.175 -4.233 1.00 0.00 C ATOM 0 H ALA A 536 -8.244 -4.600 -6.448 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.491 -3.857 -3.625 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.154 -5.651 -3.257 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.791 -4.367 -4.312 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.251 -5.911 -5.015 1.00 0.00 H new ATOM 241 N PHE A 537 -6.990 -5.733 -3.040 1.00 0.00 N ATOM 242 CA PHE A 537 -5.973 -6.734 -2.738 1.00 0.00 C ATOM 243 C PHE A 537 -6.188 -7.327 -1.349 1.00 0.00 C ATOM 244 O PHE A 537 -5.841 -6.715 -0.339 1.00 0.00 O ATOM 245 CB PHE A 537 -4.576 -6.116 -2.829 1.00 0.00 C ATOM 246 CG PHE A 537 -4.335 -5.365 -4.108 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.939 -4.139 -4.331 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.504 -5.887 -5.087 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.720 -3.447 -5.507 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.280 -5.199 -6.265 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.888 -3.977 -6.475 1.00 0.00 C ATOM 0 H PHE A 537 -7.165 -5.069 -2.286 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.058 -7.534 -3.473 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.431 -5.439 -1.987 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.831 -6.906 -2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.589 -3.719 -3.577 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.026 -6.842 -4.928 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.199 -2.493 -5.670 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.630 -5.617 -7.020 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.714 -3.437 -7.394 1.00 0.00 H new ATOM 261 N SER A 538 -6.766 -8.524 -1.306 1.00 0.00 N ATOM 262 CA SER A 538 -7.033 -9.199 -0.042 1.00 0.00 C ATOM 263 C SER A 538 -5.934 -8.903 0.975 1.00 0.00 C ATOM 264 O SER A 538 -6.198 -8.770 2.170 1.00 0.00 O ATOM 265 CB SER A 538 -7.147 -10.709 -0.260 1.00 0.00 C ATOM 266 OG SER A 538 -8.147 -11.012 -1.218 1.00 0.00 O ATOM 0 H SER A 538 -7.058 -9.046 -2.132 1.00 0.00 H new ATOM 0 HA SER A 538 -7.978 -8.823 0.350 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.188 -11.105 -0.593 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.383 -11.199 0.684 1.00 0.00 H new ATOM 0 HG SER A 538 -8.199 -11.983 -1.341 1.00 0.00 H new ATOM 272 N PHE A 539 -4.701 -8.800 0.491 1.00 0.00 N ATOM 273 CA PHE A 539 -3.561 -8.520 1.356 1.00 0.00 C ATOM 274 C PHE A 539 -3.200 -7.038 1.318 1.00 0.00 C ATOM 275 O PHE A 539 -3.256 -6.400 0.266 1.00 0.00 O ATOM 276 CB PHE A 539 -2.355 -9.361 0.934 1.00 0.00 C ATOM 277 CG PHE A 539 -2.284 -10.695 1.622 1.00 0.00 C ATOM 278 CD1 PHE A 539 -1.629 -10.830 2.835 1.00 0.00 C ATOM 279 CD2 PHE A 539 -2.873 -11.814 1.054 1.00 0.00 C ATOM 280 CE1 PHE A 539 -1.563 -12.056 3.470 1.00 0.00 C ATOM 281 CE2 PHE A 539 -2.810 -13.042 1.684 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.153 -13.164 2.893 1.00 0.00 C ATOM 0 H PHE A 539 -4.466 -8.906 -0.496 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.839 -8.782 2.377 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.391 -9.519 -0.144 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.442 -8.804 1.144 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -1.165 -9.968 3.290 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -3.387 -11.725 0.108 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -1.051 -12.148 4.416 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -3.274 -13.906 1.232 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.101 -14.123 3.386 1.00 0.00 H new ATOM 292 N LYS A 540 -2.829 -6.495 2.473 1.00 0.00 N ATOM 293 CA LYS A 540 -2.458 -5.089 2.574 1.00 0.00 C ATOM 294 C LYS A 540 -1.194 -4.801 1.770 1.00 0.00 C ATOM 295 O LYS A 540 -1.203 -3.975 0.857 1.00 0.00 O ATOM 296 CB LYS A 540 -2.243 -4.701 4.039 1.00 0.00 C ATOM 297 CG LYS A 540 -1.871 -3.241 4.233 1.00 0.00 C ATOM 298 CD LYS A 540 -1.330 -2.985 5.630 1.00 0.00 C ATOM 299 CE LYS A 540 -1.471 -1.522 6.022 1.00 0.00 C ATOM 300 NZ LYS A 540 -2.894 -1.138 6.231 1.00 0.00 N ATOM 0 H LYS A 540 -2.777 -7.008 3.353 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.273 -4.493 2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.153 -4.913 4.600 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.456 -5.327 4.460 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -1.123 -2.954 3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.747 -2.615 4.060 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.863 -3.608 6.348 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -0.280 -3.275 5.674 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.907 -1.335 6.936 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -1.036 -0.894 5.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 -2.940 -0.283 6.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -3.341 -0.948 5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -3.397 -1.914 6.707 1.00 0.00 H new ATOM 314 N SER A 541 -0.110 -5.488 2.114 1.00 0.00 N ATOM 315 CA SER A 541 1.162 -5.304 1.425 1.00 0.00 C ATOM 316 C SER A 541 0.963 -5.282 -0.087 1.00 0.00 C ATOM 317 O SER A 541 1.447 -4.383 -0.774 1.00 0.00 O ATOM 318 CB SER A 541 2.139 -6.418 1.807 1.00 0.00 C ATOM 319 OG SER A 541 1.635 -7.688 1.433 1.00 0.00 O ATOM 0 H SER A 541 -0.087 -6.177 2.866 1.00 0.00 H new ATOM 0 HA SER A 541 1.578 -4.345 1.733 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.099 -6.247 1.320 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.318 -6.396 2.882 1.00 0.00 H new ATOM 0 HG SER A 541 2.278 -8.383 1.686 1.00 0.00 H new ATOM 325 N GLN A 542 0.248 -6.279 -0.598 1.00 0.00 N ATOM 326 CA GLN A 542 -0.015 -6.376 -2.029 1.00 0.00 C ATOM 327 C GLN A 542 -0.499 -5.041 -2.584 1.00 0.00 C ATOM 328 O GLN A 542 0.131 -4.460 -3.469 1.00 0.00 O ATOM 329 CB GLN A 542 -1.054 -7.464 -2.305 1.00 0.00 C ATOM 330 CG GLN A 542 -0.558 -8.869 -2.007 1.00 0.00 C ATOM 331 CD GLN A 542 -1.387 -9.939 -2.690 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.404 -10.386 -2.159 1.00 0.00 O ATOM 333 NE2 GLN A 542 -0.957 -10.354 -3.876 1.00 0.00 N ATOM 0 H GLN A 542 -0.160 -7.031 -0.042 1.00 0.00 H new ATOM 0 HA GLN A 542 0.918 -6.640 -2.528 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.942 -7.267 -1.705 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.357 -7.409 -3.351 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.480 -8.959 -2.328 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.574 -9.035 -0.930 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.109 -9.956 -4.279 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.475 -11.071 -4.384 1.00 0.00 H new ATOM 342 N LEU A 543 -1.621 -4.559 -2.061 1.00 0.00 N ATOM 343 CA LEU A 543 -2.190 -3.292 -2.505 1.00 0.00 C ATOM 344 C LEU A 543 -1.112 -2.216 -2.606 1.00 0.00 C ATOM 345 O LEU A 543 -1.000 -1.530 -3.622 1.00 0.00 O ATOM 346 CB LEU A 543 -3.290 -2.839 -1.543 1.00 0.00 C ATOM 347 CG LEU A 543 -3.732 -1.381 -1.668 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.368 -1.130 -3.026 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.699 -1.019 -0.550 1.00 0.00 C ATOM 0 H LEU A 543 -2.155 -5.027 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.621 -3.443 -3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.162 -3.476 -1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.945 -3.007 -0.523 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.851 -0.746 -1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.676 -0.087 -3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.645 -1.349 -3.812 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.239 -1.774 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.003 0.022 -0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.578 -1.661 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.210 -1.159 0.414 1.00 0.00 H new ATOM 361 N ILE A 544 -0.322 -2.077 -1.547 1.00 0.00 N ATOM 362 CA ILE A 544 0.749 -1.088 -1.518 1.00 0.00 C ATOM 363 C ILE A 544 1.689 -1.262 -2.706 1.00 0.00 C ATOM 364 O ILE A 544 2.146 -0.283 -3.297 1.00 0.00 O ATOM 365 CB ILE A 544 1.564 -1.178 -0.215 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.640 -1.059 0.999 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.632 -0.096 -0.182 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.298 -1.456 2.301 1.00 0.00 C ATOM 0 H ILE A 544 -0.403 -2.636 -0.698 1.00 0.00 H new ATOM 0 HA ILE A 544 0.275 -0.108 -1.573 1.00 0.00 H new ATOM 0 HB ILE A 544 2.058 -2.149 -0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.288 -0.030 1.078 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.238 -1.685 0.840 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.199 -0.173 0.745 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.304 -0.223 -1.030 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.159 0.884 -0.237 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.584 -1.347 3.118 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.625 -2.494 2.242 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.160 -0.814 2.484 1.00 0.00 H new ATOM 380 N ILE A 545 1.973 -2.513 -3.050 1.00 0.00 N ATOM 381 CA ILE A 545 2.857 -2.815 -4.169 1.00 0.00 C ATOM 382 C ILE A 545 2.267 -2.321 -5.486 1.00 0.00 C ATOM 383 O ILE A 545 2.989 -1.847 -6.364 1.00 0.00 O ATOM 384 CB ILE A 545 3.132 -4.327 -4.279 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.777 -4.844 -2.991 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.021 -4.618 -5.478 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.850 -6.353 -2.917 1.00 0.00 C ATOM 0 H ILE A 545 1.604 -3.334 -2.570 1.00 0.00 H new ATOM 0 HA ILE A 545 3.796 -2.296 -3.976 1.00 0.00 H new ATOM 0 HB ILE A 545 2.184 -4.845 -4.422 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.784 -4.435 -2.909 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.211 -4.473 -2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.206 -5.690 -5.542 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.526 -4.280 -6.388 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.969 -4.092 -5.364 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.318 -6.649 -1.978 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.844 -6.769 -2.968 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.441 -6.730 -3.752 1.00 0.00 H new ATOM 399 N HIS A 546 0.948 -2.431 -5.615 1.00 0.00 N ATOM 400 CA HIS A 546 0.259 -1.993 -6.823 1.00 0.00 C ATOM 401 C HIS A 546 0.254 -0.471 -6.924 1.00 0.00 C ATOM 402 O HIS A 546 0.553 0.092 -7.977 1.00 0.00 O ATOM 403 CB HIS A 546 -1.175 -2.522 -6.838 1.00 0.00 C ATOM 404 CG HIS A 546 -2.128 -1.648 -7.594 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.264 -1.692 -8.965 1.00 0.00 N ATOM 406 CD2 HIS A 546 -2.997 -0.704 -7.162 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.173 -0.812 -9.344 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.634 -0.200 -8.269 1.00 0.00 N ATOM 0 H HIS A 546 0.336 -2.820 -4.898 1.00 0.00 H new ATOM 0 HA HIS A 546 0.795 -2.395 -7.683 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.181 -3.519 -7.279 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.526 -2.625 -5.811 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.159 -0.403 -6.137 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.486 -0.625 -10.361 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.348 0.529 -8.262 1.00 0.00 H new ATOM 416 N GLN A 547 -0.089 0.189 -5.822 1.00 0.00 N ATOM 417 CA GLN A 547 -0.134 1.646 -5.787 1.00 0.00 C ATOM 418 C GLN A 547 1.159 2.244 -6.332 1.00 0.00 C ATOM 419 O GLN A 547 1.205 3.419 -6.697 1.00 0.00 O ATOM 420 CB GLN A 547 -0.374 2.136 -4.358 1.00 0.00 C ATOM 421 CG GLN A 547 -1.820 2.009 -3.907 1.00 0.00 C ATOM 422 CD GLN A 547 -1.995 2.284 -2.426 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.019 2.387 -1.682 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.243 2.404 -1.989 1.00 0.00 N ATOM 0 H GLN A 547 -0.340 -0.262 -4.942 1.00 0.00 H new ATOM 0 HA GLN A 547 -0.959 1.974 -6.419 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.261 1.570 -3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.069 3.180 -4.285 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.437 2.704 -4.477 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.180 1.005 -4.131 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.023 2.311 -2.640 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.422 2.589 -1.002 1.00 0.00 H new ATOM 433 N ARG A 548 2.206 1.428 -6.385 1.00 0.00 N ATOM 434 CA ARG A 548 3.500 1.877 -6.884 1.00 0.00 C ATOM 435 C ARG A 548 3.378 2.412 -8.308 1.00 0.00 C ATOM 436 O ARG A 548 4.234 3.164 -8.775 1.00 0.00 O ATOM 437 CB ARG A 548 4.513 0.731 -6.843 1.00 0.00 C ATOM 438 CG ARG A 548 4.913 0.322 -5.435 1.00 0.00 C ATOM 439 CD ARG A 548 6.257 -0.389 -5.423 1.00 0.00 C ATOM 440 NE ARG A 548 7.374 0.552 -5.419 1.00 0.00 N ATOM 441 CZ ARG A 548 7.739 1.255 -4.353 1.00 0.00 C ATOM 442 NH1 ARG A 548 7.080 1.124 -3.210 1.00 0.00 N ATOM 443 NH2 ARG A 548 8.767 2.092 -4.428 1.00 0.00 N ATOM 0 H ARG A 548 2.184 0.452 -6.089 1.00 0.00 H new ATOM 0 HA ARG A 548 3.849 2.684 -6.240 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.092 -0.133 -7.358 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.406 1.027 -7.394 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.962 1.205 -4.798 1.00 0.00 H new ATOM 0 HG3 ARG A 548 4.150 -0.333 -5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.320 -1.030 -4.544 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.332 -1.037 -6.296 1.00 0.00 H new ATOM 0 HE ARG A 548 7.903 0.676 -6.282 1.00 0.00 H new ATOM 0 HH11 ARG A 548 6.290 0.482 -3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 548 7.363 1.665 -2.393 1.00 0.00 H new ATOM 0 HH21 ARG A 548 9.277 2.196 -5.305 1.00 0.00 H new ATOM 0 HH22 ARG A 548 9.046 2.631 -3.609 1.00 0.00 H new ATOM 457 N ILE A 549 2.310 2.018 -8.993 1.00 0.00 N ATOM 458 CA ILE A 549 2.076 2.458 -10.363 1.00 0.00 C ATOM 459 C ILE A 549 1.507 3.872 -10.396 1.00 0.00 C ATOM 460 O ILE A 549 1.677 4.598 -11.377 1.00 0.00 O ATOM 461 CB ILE A 549 1.111 1.511 -11.101 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.314 1.687 -10.572 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.564 0.067 -10.947 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.353 0.933 -11.373 1.00 0.00 C ATOM 0 H ILE A 549 1.593 1.395 -8.622 1.00 0.00 H new ATOM 0 HA ILE A 549 3.042 2.445 -10.868 1.00 0.00 H new ATOM 0 HB ILE A 549 1.119 1.762 -12.162 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.352 1.352 -9.536 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.565 2.748 -10.573 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.872 -0.590 -11.474 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.563 -0.047 -11.367 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.582 -0.198 -9.890 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.339 1.103 -10.941 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.343 1.285 -12.405 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.127 -0.133 -11.351 1.00 0.00 H new ATOM 476 N HIS A 550 0.833 4.259 -9.318 1.00 0.00 N ATOM 477 CA HIS A 550 0.241 5.589 -9.223 1.00 0.00 C ATOM 478 C HIS A 550 1.294 6.626 -8.844 1.00 0.00 C ATOM 479 O HIS A 550 1.440 7.651 -9.511 1.00 0.00 O ATOM 480 CB HIS A 550 -0.890 5.594 -8.194 1.00 0.00 C ATOM 481 CG HIS A 550 -2.081 4.787 -8.610 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.805 5.047 -9.754 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.673 3.718 -8.027 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.791 4.174 -9.857 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.733 3.357 -8.821 1.00 0.00 N ATOM 0 H HIS A 550 0.683 3.671 -8.498 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.166 5.850 -10.200 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.511 5.207 -7.248 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.203 6.623 -8.015 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.368 3.239 -7.108 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.520 4.135 -10.653 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.372 2.583 -8.640 1.00 0.00 H new