USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 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= -1.56 USER MOD Set 1.2: A 533 CYS SG : rot -46:sc= 0.467 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -1.94 K(o=-6.4,f=-9.6!) USER MOD Set 1.4: A 547 GLN : amide:sc= 0 K(o=-6.4,f=-7.9!) USER MOD Set 1.5: A 550 HIS : no HD1:sc= -3.41 K(o=-6.4,f=-7.4) USER MOD Single : A 528 HIS : no HD1:sc= -2.3 K(o=-2.3,f=-2.9!) USER MOD Single : A 531 ASN : amide:sc= -0.579 K(o=-0.58,f=-1.4) USER MOD Single : A 532 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 538 SER OG : rot 180:sc=-0.00197 USER MOD Single : A 540 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.746) USER MOD Single : A 541 SER OG : rot 180:sc= -0.0288 USER MOD Single : A 542 GLN : amide:sc= -1.23 K(o=-1.2,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.862 -6.293 1.064 1.00 0.00 N ATOM 104 CA LEU A 527 -10.115 -6.052 2.293 1.00 0.00 C ATOM 105 C LEU A 527 -9.286 -4.776 2.185 1.00 0.00 C ATOM 106 O LEU A 527 -9.272 -3.953 3.101 1.00 0.00 O ATOM 107 CB LEU A 527 -9.204 -7.241 2.601 1.00 0.00 C ATOM 108 CG LEU A 527 -9.795 -8.626 2.336 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.914 -9.707 2.942 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.210 -8.717 2.889 1.00 0.00 C ATOM 0 HA LEU A 527 -10.831 -5.931 3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.293 -7.138 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.912 -7.187 3.650 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.837 -8.782 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.350 -10.686 2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.919 -9.657 2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.840 -9.555 4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.615 -9.710 2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -11.192 -8.540 3.964 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.838 -7.967 2.408 1.00 0.00 H new ATOM 122 N HIS A 528 -8.598 -4.617 1.059 1.00 0.00 N ATOM 123 CA HIS A 528 -7.768 -3.439 0.830 1.00 0.00 C ATOM 124 C HIS A 528 -7.986 -2.886 -0.575 1.00 0.00 C ATOM 125 O HIS A 528 -7.432 -3.399 -1.546 1.00 0.00 O ATOM 126 CB HIS A 528 -6.292 -3.782 1.033 1.00 0.00 C ATOM 127 CG HIS A 528 -5.893 -3.886 2.473 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.331 -2.842 3.175 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.980 -4.920 3.342 1.00 0.00 C ATOM 130 CE1 HIS A 528 -5.087 -3.229 4.415 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.473 -4.486 4.542 1.00 0.00 N ATOM 0 H HIS A 528 -8.599 -5.288 0.291 1.00 0.00 H new ATOM 0 HA HIS A 528 -8.058 -2.675 1.551 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.076 -4.727 0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.681 -3.020 0.549 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.375 -5.903 3.131 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.647 -2.621 5.192 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.405 -5.044 5.393 1.00 0.00 H new ATOM 139 N GLU A 529 -8.798 -1.838 -0.674 1.00 0.00 N ATOM 140 CA GLU A 529 -9.089 -1.217 -1.961 1.00 0.00 C ATOM 141 C GLU A 529 -8.130 -0.063 -2.238 1.00 0.00 C ATOM 142 O GLU A 529 -7.621 0.572 -1.315 1.00 0.00 O ATOM 143 CB GLU A 529 -10.534 -0.713 -1.993 1.00 0.00 C ATOM 144 CG GLU A 529 -11.016 -0.337 -3.384 1.00 0.00 C ATOM 145 CD GLU A 529 -12.349 0.385 -3.363 1.00 0.00 C ATOM 146 OE1 GLU A 529 -12.573 1.194 -2.438 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.169 0.143 -4.274 1.00 0.00 O ATOM 0 H GLU A 529 -9.265 -1.402 0.121 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.957 -1.970 -2.738 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.188 -1.485 -1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.622 0.155 -1.340 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.271 0.297 -3.864 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.105 -1.239 -3.990 1.00 0.00 H new ATOM 154 N CYS A 530 -7.887 0.201 -3.518 1.00 0.00 N ATOM 155 CA CYS A 530 -6.988 1.276 -3.919 1.00 0.00 C ATOM 156 C CYS A 530 -7.747 2.592 -4.071 1.00 0.00 C ATOM 157 O CYS A 530 -8.740 2.667 -4.794 1.00 0.00 O ATOM 158 CB CYS A 530 -6.291 0.922 -5.235 1.00 0.00 C ATOM 159 SG CYS A 530 -4.863 1.983 -5.628 1.00 0.00 S ATOM 0 H CYS A 530 -8.300 -0.315 -4.295 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.237 1.398 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.958 -0.115 -5.190 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.015 0.990 -6.047 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.832 2.990 -4.807 1.00 0.00 H new ATOM 164 N ASN A 531 -7.272 3.625 -3.384 1.00 0.00 N ATOM 165 CA ASN A 531 -7.905 4.938 -3.442 1.00 0.00 C ATOM 166 C ASN A 531 -7.344 5.762 -4.596 1.00 0.00 C ATOM 167 O ASN A 531 -7.291 6.990 -4.527 1.00 0.00 O ATOM 168 CB ASN A 531 -7.703 5.684 -2.122 1.00 0.00 C ATOM 169 CG ASN A 531 -8.530 6.952 -2.041 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.645 7.013 -2.561 1.00 0.00 O ATOM 171 ND2 ASN A 531 -7.987 7.972 -1.388 1.00 0.00 N ATOM 0 H ASN A 531 -6.451 3.579 -2.781 1.00 0.00 H new ATOM 0 HA ASN A 531 -8.972 4.792 -3.609 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -7.968 5.028 -1.293 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -6.648 5.934 -2.007 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -8.497 8.851 -1.301 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.060 7.876 -0.973 1.00 0.00 H new ATOM 178 N ASN A 532 -6.926 5.079 -5.657 1.00 0.00 N ATOM 179 CA ASN A 532 -6.368 5.748 -6.826 1.00 0.00 C ATOM 180 C ASN A 532 -7.110 5.336 -8.094 1.00 0.00 C ATOM 181 O ASN A 532 -7.516 6.181 -8.892 1.00 0.00 O ATOM 182 CB ASN A 532 -4.880 5.422 -6.965 1.00 0.00 C ATOM 183 CG ASN A 532 -4.000 6.411 -6.223 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.444 6.096 -5.171 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.872 7.614 -6.771 1.00 0.00 N ATOM 0 H ASN A 532 -6.963 4.062 -5.731 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.486 6.823 -6.689 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.694 4.418 -6.585 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.608 5.419 -8.021 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -3.294 8.322 -6.318 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -4.352 7.830 -7.645 1.00 0.00 H new ATOM 192 N CYS A 533 -7.285 4.031 -8.273 1.00 0.00 N ATOM 193 CA CYS A 533 -7.978 3.505 -9.443 1.00 0.00 C ATOM 194 C CYS A 533 -9.288 2.832 -9.042 1.00 0.00 C ATOM 195 O CYS A 533 -10.339 3.101 -9.622 1.00 0.00 O ATOM 196 CB CYS A 533 -7.086 2.508 -10.185 1.00 0.00 C ATOM 197 SG CYS A 533 -6.472 1.143 -9.146 1.00 0.00 S ATOM 0 H CYS A 533 -6.956 3.318 -7.622 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.206 4.340 -10.105 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.645 2.090 -11.022 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.234 3.042 -10.605 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.023 1.620 -8.023 1.00 0.00 H new ATOM 202 N GLY A 534 -9.216 1.955 -8.045 1.00 0.00 N ATOM 203 CA GLY A 534 -10.402 1.257 -7.584 1.00 0.00 C ATOM 204 C GLY A 534 -10.208 -0.246 -7.534 1.00 0.00 C ATOM 205 O GLY A 534 -11.163 -1.008 -7.680 1.00 0.00 O ATOM 0 H GLY A 534 -8.358 1.716 -7.549 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.670 1.619 -6.591 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.237 1.491 -8.244 1.00 0.00 H new ATOM 209 N LYS A 535 -8.967 -0.674 -7.330 1.00 0.00 N ATOM 210 CA LYS A 535 -8.649 -2.096 -7.262 1.00 0.00 C ATOM 211 C LYS A 535 -8.788 -2.617 -5.835 1.00 0.00 C ATOM 212 O LYS A 535 -9.115 -1.864 -4.919 1.00 0.00 O ATOM 213 CB LYS A 535 -7.228 -2.346 -7.772 1.00 0.00 C ATOM 214 CG LYS A 535 -7.156 -2.621 -9.264 1.00 0.00 C ATOM 215 CD LYS A 535 -5.888 -3.373 -9.632 1.00 0.00 C ATOM 216 CE LYS A 535 -5.825 -3.661 -11.125 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.597 -4.421 -11.491 1.00 0.00 N ATOM 0 H LYS A 535 -8.164 -0.056 -7.209 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.356 -2.632 -7.896 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.610 -1.478 -7.541 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.802 -3.193 -7.234 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.026 -3.202 -9.570 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.193 -1.679 -9.811 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.017 -2.788 -9.336 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.845 -4.310 -9.077 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.706 -4.229 -11.423 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.849 -2.722 -11.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.591 -4.598 -12.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -3.756 -3.868 -11.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -4.586 -5.329 -10.983 1.00 0.00 H new ATOM 231 N ALA A 536 -8.536 -3.909 -5.655 1.00 0.00 N ATOM 232 CA ALA A 536 -8.630 -4.529 -4.339 1.00 0.00 C ATOM 233 C ALA A 536 -7.594 -5.637 -4.179 1.00 0.00 C ATOM 234 O ALA A 536 -7.263 -6.334 -5.138 1.00 0.00 O ATOM 235 CB ALA A 536 -10.031 -5.078 -4.113 1.00 0.00 C ATOM 0 H ALA A 536 -8.265 -4.547 -6.404 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.426 -3.765 -3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.087 -5.538 -3.126 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.755 -4.265 -4.176 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.257 -5.824 -4.875 1.00 0.00 H new ATOM 241 N PHE A 537 -7.084 -5.792 -2.962 1.00 0.00 N ATOM 242 CA PHE A 537 -6.083 -6.813 -2.677 1.00 0.00 C ATOM 243 C PHE A 537 -6.292 -7.406 -1.287 1.00 0.00 C ATOM 244 O PHE A 537 -6.012 -6.761 -0.276 1.00 0.00 O ATOM 245 CB PHE A 537 -4.676 -6.223 -2.785 1.00 0.00 C ATOM 246 CG PHE A 537 -4.444 -5.455 -4.056 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.072 -4.239 -4.270 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.597 -5.950 -5.035 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.861 -3.531 -5.438 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.382 -5.246 -6.205 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.014 -4.035 -6.406 1.00 0.00 C ATOM 0 H PHE A 537 -7.347 -5.223 -2.157 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.193 -7.609 -3.413 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.501 -5.564 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.946 -7.030 -2.719 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.734 -3.840 -3.516 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.099 -6.896 -4.882 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.358 -2.585 -5.594 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.721 -5.643 -6.961 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.846 -3.483 -7.319 1.00 0.00 H new ATOM 261 N SER A 538 -6.786 -8.640 -1.244 1.00 0.00 N ATOM 262 CA SER A 538 -7.038 -9.319 0.022 1.00 0.00 C ATOM 263 C SER A 538 -5.901 -9.069 1.008 1.00 0.00 C ATOM 264 O SER A 538 -6.100 -9.094 2.222 1.00 0.00 O ATOM 265 CB SER A 538 -7.208 -10.822 -0.207 1.00 0.00 C ATOM 266 OG SER A 538 -7.076 -11.541 1.007 1.00 0.00 O ATOM 0 H SER A 538 -7.019 -9.189 -2.071 1.00 0.00 H new ATOM 0 HA SER A 538 -7.958 -8.916 0.445 1.00 0.00 H new ATOM 0 HB2 SER A 538 -8.187 -11.018 -0.645 1.00 0.00 H new ATOM 0 HB3 SER A 538 -6.463 -11.171 -0.923 1.00 0.00 H new ATOM 0 HG SER A 538 -7.190 -12.499 0.834 1.00 0.00 H new ATOM 272 N PHE A 539 -4.707 -8.828 0.476 1.00 0.00 N ATOM 273 CA PHE A 539 -3.537 -8.573 1.308 1.00 0.00 C ATOM 274 C PHE A 539 -3.164 -7.094 1.284 1.00 0.00 C ATOM 275 O PHE A 539 -3.159 -6.460 0.229 1.00 0.00 O ATOM 276 CB PHE A 539 -2.353 -9.417 0.831 1.00 0.00 C ATOM 277 CG PHE A 539 -2.380 -10.830 1.340 1.00 0.00 C ATOM 278 CD1 PHE A 539 -3.495 -11.629 1.146 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.290 -11.359 2.013 1.00 0.00 C ATOM 280 CE1 PHE A 539 -3.522 -12.929 1.614 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.312 -12.659 2.483 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.429 -13.445 2.282 1.00 0.00 C ATOM 0 H PHE A 539 -4.524 -8.804 -0.527 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.783 -8.850 2.333 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.344 -9.432 -0.259 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.426 -8.942 1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -4.352 -11.232 0.623 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.413 -10.749 2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -4.398 -13.541 1.457 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.456 -13.059 3.007 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.448 -14.461 2.646 1.00 0.00 H new ATOM 292 N LYS A 540 -2.852 -6.550 2.456 1.00 0.00 N ATOM 293 CA LYS A 540 -2.476 -5.146 2.572 1.00 0.00 C ATOM 294 C LYS A 540 -1.218 -4.850 1.762 1.00 0.00 C ATOM 295 O LYS A 540 -1.248 -4.061 0.817 1.00 0.00 O ATOM 296 CB LYS A 540 -2.249 -4.778 4.040 1.00 0.00 C ATOM 297 CG LYS A 540 -1.764 -3.353 4.241 1.00 0.00 C ATOM 298 CD LYS A 540 -1.825 -2.944 5.704 1.00 0.00 C ATOM 299 CE LYS A 540 -0.643 -3.494 6.486 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.934 -4.837 7.060 1.00 0.00 N ATOM 0 H LYS A 540 -2.852 -7.061 3.339 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.292 -4.543 2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.180 -4.917 4.589 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.520 -5.465 4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.740 -3.262 3.879 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.374 -2.673 3.646 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.838 -1.857 5.779 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -2.754 -3.305 6.145 1.00 0.00 H new ATOM 0 HE2 LYS A 540 0.226 -3.559 5.832 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -0.386 -2.804 7.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 -0.817 -4.806 8.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -1.911 -5.108 6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -0.277 -5.536 6.658 1.00 0.00 H new ATOM 314 N SER A 541 -0.115 -5.489 2.136 1.00 0.00 N ATOM 315 CA SER A 541 1.154 -5.292 1.446 1.00 0.00 C ATOM 316 C SER A 541 0.952 -5.272 -0.067 1.00 0.00 C ATOM 317 O SER A 541 1.448 -4.382 -0.757 1.00 0.00 O ATOM 318 CB SER A 541 2.142 -6.397 1.825 1.00 0.00 C ATOM 319 OG SER A 541 1.619 -7.677 1.518 1.00 0.00 O ATOM 0 H SER A 541 -0.074 -6.148 2.913 1.00 0.00 H new ATOM 0 HA SER A 541 1.561 -4.329 1.754 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.081 -6.247 1.293 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.367 -6.339 2.890 1.00 0.00 H new ATOM 0 HG SER A 541 2.270 -8.365 1.768 1.00 0.00 H new ATOM 325 N GLN A 542 0.221 -6.260 -0.572 1.00 0.00 N ATOM 326 CA GLN A 542 -0.047 -6.357 -2.003 1.00 0.00 C ATOM 327 C GLN A 542 -0.543 -5.024 -2.555 1.00 0.00 C ATOM 328 O GLN A 542 0.075 -4.442 -3.448 1.00 0.00 O ATOM 329 CB GLN A 542 -1.079 -7.452 -2.277 1.00 0.00 C ATOM 330 CG GLN A 542 -0.564 -8.855 -2.000 1.00 0.00 C ATOM 331 CD GLN A 542 -1.458 -9.931 -2.586 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.683 -9.861 -2.482 1.00 0.00 O ATOM 333 NE2 GLN A 542 -0.848 -10.934 -3.207 1.00 0.00 N ATOM 0 H GLN A 542 -0.196 -7.004 -0.013 1.00 0.00 H new ATOM 0 HA GLN A 542 0.886 -6.613 -2.506 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.961 -7.270 -1.664 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.396 -7.389 -3.318 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.440 -8.958 -2.412 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.483 -9.002 -0.923 1.00 0.00 H new ATOM 0 HE21 GLN A 542 0.170 -10.951 -3.270 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.397 -11.687 -3.621 1.00 0.00 H new ATOM 342 N LEU A 543 -1.661 -4.547 -2.019 1.00 0.00 N ATOM 343 CA LEU A 543 -2.240 -3.283 -2.459 1.00 0.00 C ATOM 344 C LEU A 543 -1.172 -2.198 -2.555 1.00 0.00 C ATOM 345 O LEU A 543 -1.106 -1.464 -3.541 1.00 0.00 O ATOM 346 CB LEU A 543 -3.345 -2.843 -1.496 1.00 0.00 C ATOM 347 CG LEU A 543 -3.839 -1.405 -1.653 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.503 -1.213 -3.007 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.801 -1.046 -0.530 1.00 0.00 C ATOM 0 H LEU A 543 -2.184 -5.016 -1.280 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.668 -3.434 -3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.195 -3.514 -1.620 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.983 -2.972 -0.476 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.979 -0.738 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.848 -0.183 -3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.785 -1.428 -3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.353 -1.890 -3.095 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.142 -0.019 -0.658 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.658 -1.719 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.293 -1.143 0.429 1.00 0.00 H new ATOM 361 N ILE A 544 -0.338 -2.104 -1.525 1.00 0.00 N ATOM 362 CA ILE A 544 0.729 -1.111 -1.495 1.00 0.00 C ATOM 363 C ILE A 544 1.695 -1.308 -2.658 1.00 0.00 C ATOM 364 O ILE A 544 2.195 -0.340 -3.233 1.00 0.00 O ATOM 365 CB ILE A 544 1.516 -1.170 -0.173 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.562 -1.070 1.019 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.552 -0.058 -0.123 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.195 -1.463 2.335 1.00 0.00 C ATOM 0 H ILE A 544 -0.380 -2.703 -0.701 1.00 0.00 H new ATOM 0 HA ILE A 544 0.254 -0.134 -1.582 1.00 0.00 H new ATOM 0 HB ILE A 544 2.036 -2.127 -0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.193 -0.047 1.094 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.303 -1.708 0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.100 -0.113 0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.247 -0.171 -0.955 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.053 0.908 -0.196 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.461 -1.368 3.135 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.539 -2.496 2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.042 -0.809 2.541 1.00 0.00 H new ATOM 380 N ILE A 545 1.953 -2.566 -3.000 1.00 0.00 N ATOM 381 CA ILE A 545 2.857 -2.889 -4.097 1.00 0.00 C ATOM 382 C ILE A 545 2.275 -2.451 -5.436 1.00 0.00 C ATOM 383 O ILE A 545 3.010 -2.121 -6.367 1.00 0.00 O ATOM 384 CB ILE A 545 3.160 -4.398 -4.150 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.840 -4.849 -2.855 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.034 -4.720 -5.353 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.894 -6.352 -2.694 1.00 0.00 C ATOM 0 H ILE A 545 1.549 -3.378 -2.533 1.00 0.00 H new ATOM 0 HA ILE A 545 3.784 -2.347 -3.912 1.00 0.00 H new ATOM 0 HB ILE A 545 2.220 -4.940 -4.253 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.855 -4.452 -2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.308 -4.419 -2.006 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.240 -5.790 -5.377 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.516 -4.429 -6.267 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.973 -4.172 -5.278 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.389 -6.600 -1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.881 -6.754 -2.687 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.451 -6.787 -3.524 1.00 0.00 H new ATOM 399 N HIS A 546 0.948 -2.450 -5.527 1.00 0.00 N ATOM 400 CA HIS A 546 0.266 -2.050 -6.753 1.00 0.00 C ATOM 401 C HIS A 546 0.253 -0.531 -6.897 1.00 0.00 C ATOM 402 O HIS A 546 0.551 0.002 -7.965 1.00 0.00 O ATOM 403 CB HIS A 546 -1.165 -2.587 -6.763 1.00 0.00 C ATOM 404 CG HIS A 546 -2.117 -1.740 -7.550 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.263 -1.844 -8.918 1.00 0.00 N ATOM 406 CD2 HIS A 546 -2.976 -0.772 -7.154 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.169 -0.975 -9.329 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.617 -0.312 -8.278 1.00 0.00 N ATOM 0 H HIS A 546 0.324 -2.722 -4.767 1.00 0.00 H new ATOM 0 HA HIS A 546 0.811 -2.472 -7.597 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.163 -3.596 -7.176 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.523 -2.663 -5.736 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.129 -0.426 -6.142 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.489 -0.831 -10.350 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.324 0.423 -8.298 1.00 0.00 H new ATOM 416 N GLN A 547 -0.094 0.158 -5.815 1.00 0.00 N ATOM 417 CA GLN A 547 -0.147 1.615 -5.822 1.00 0.00 C ATOM 418 C GLN A 547 1.139 2.204 -6.392 1.00 0.00 C ATOM 419 O GLN A 547 1.177 3.369 -6.789 1.00 0.00 O ATOM 420 CB GLN A 547 -0.382 2.145 -4.406 1.00 0.00 C ATOM 421 CG GLN A 547 -1.818 1.997 -3.931 1.00 0.00 C ATOM 422 CD GLN A 547 -1.970 2.250 -2.444 1.00 0.00 C ATOM 423 OE1 GLN A 547 -0.983 2.333 -1.713 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.211 2.375 -1.988 1.00 0.00 N ATOM 0 H GLN A 547 -0.343 -0.269 -4.923 1.00 0.00 H new ATOM 0 HA GLN A 547 -0.978 1.920 -6.459 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.276 1.617 -3.716 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.103 3.198 -4.370 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.452 2.693 -4.481 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.172 0.992 -4.163 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.000 2.299 -2.630 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.375 2.547 -0.996 1.00 0.00 H new ATOM 433 N ARG A 548 2.190 1.392 -6.428 1.00 0.00 N ATOM 434 CA ARG A 548 3.479 1.833 -6.948 1.00 0.00 C ATOM 435 C ARG A 548 3.343 2.337 -8.382 1.00 0.00 C ATOM 436 O ARG A 548 4.171 3.114 -8.858 1.00 0.00 O ATOM 437 CB ARG A 548 4.494 0.690 -6.891 1.00 0.00 C ATOM 438 CG ARG A 548 4.740 0.163 -5.487 1.00 0.00 C ATOM 439 CD ARG A 548 6.045 -0.614 -5.404 1.00 0.00 C ATOM 440 NE ARG A 548 6.246 -1.207 -4.085 1.00 0.00 N ATOM 441 CZ ARG A 548 7.381 -1.783 -3.703 1.00 0.00 C ATOM 442 NH1 ARG A 548 8.411 -1.842 -4.536 1.00 0.00 N ATOM 443 NH2 ARG A 548 7.487 -2.300 -2.486 1.00 0.00 N ATOM 0 H ARG A 548 2.175 0.425 -6.103 1.00 0.00 H new ATOM 0 HA ARG A 548 3.832 2.654 -6.325 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.143 -0.128 -7.521 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.439 1.033 -7.312 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.766 0.996 -4.784 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.912 -0.481 -5.189 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.047 -1.400 -6.159 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.878 0.051 -5.633 1.00 0.00 H new ATOM 0 HE ARG A 548 5.473 -1.178 -3.420 1.00 0.00 H new ATOM 0 HH11 ARG A 548 8.333 -1.445 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 548 9.281 -2.285 -4.241 1.00 0.00 H new ATOM 0 HH21 ARG A 548 6.697 -2.256 -1.842 1.00 0.00 H new ATOM 0 HH22 ARG A 548 8.359 -2.742 -2.194 1.00 0.00 H new ATOM 457 N ILE A 549 2.296 1.888 -9.064 1.00 0.00 N ATOM 458 CA ILE A 549 2.052 2.293 -10.443 1.00 0.00 C ATOM 459 C ILE A 549 1.465 3.699 -10.507 1.00 0.00 C ATOM 460 O ILE A 549 1.547 4.372 -11.535 1.00 0.00 O ATOM 461 CB ILE A 549 1.097 1.318 -11.156 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.329 1.488 -10.628 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.569 -0.116 -10.971 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.365 0.736 -11.433 1.00 0.00 C ATOM 0 H ILE A 549 1.602 1.243 -8.685 1.00 0.00 H new ATOM 0 HA ILE A 549 3.016 2.280 -10.951 1.00 0.00 H new ATOM 0 HB ILE A 549 1.099 1.546 -12.222 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.368 1.148 -9.593 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.583 2.548 -10.625 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.884 -0.793 -11.481 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.569 -0.227 -11.391 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.594 -0.357 -9.908 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.352 0.902 -11.002 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.354 1.092 -12.463 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.136 -0.330 -11.416 1.00 0.00 H new ATOM 476 N HIS A 550 0.875 4.139 -9.400 1.00 0.00 N ATOM 477 CA HIS A 550 0.276 5.468 -9.329 1.00 0.00 C ATOM 478 C HIS A 550 1.325 6.518 -8.975 1.00 0.00 C ATOM 479 O HIS A 550 1.663 7.373 -9.794 1.00 0.00 O ATOM 480 CB HIS A 550 -0.851 5.488 -8.297 1.00 0.00 C ATOM 481 CG HIS A 550 -2.034 4.656 -8.685 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.723 4.832 -9.867 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.649 3.636 -8.042 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.711 3.958 -9.933 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.688 3.220 -8.837 1.00 0.00 N ATOM 0 H HIS A 550 0.799 3.595 -8.540 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.136 5.707 -10.310 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.464 5.132 -7.342 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.175 6.518 -8.145 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.373 3.226 -7.082 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.417 3.863 -10.744 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.337 2.464 -8.617 1.00 0.00 H new