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 -20:sc= -0.371 USER MOD Set 1.2: A 533 CYS SG : rot -54:sc= 0.0923 USER MOD Set 1.3: A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 546 HIS : no HD1:sc= -4.01! K(o=-4.7!,f=-7.1) USER MOD Set 1.5: A 550 HIS : no HD1:sc= -0.388 X(o=-4.7,f=-5) USER MOD Single : A 528 HIS : no HD1:sc= -4.95 X(o=-4.9,f=-4.8!) USER MOD Single : A 531 ASN : amide:sc= -0.0508 X(o=-0.051,f=-0.0019) USER MOD Single : A 532 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 538 SER OG : rot 180:sc= 0 USER MOD Single : A 540 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.294) USER MOD Single : A 541 SER OG : rot 180:sc= 0 USER MOD Single : A 542 GLN : amide:sc= -0.0763 K(o=-0.076,f=-2.7!) USER MOD Single : A 547 GLN : amide:sc= -0.928 X(o=-0.93,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.659 -6.325 1.305 1.00 0.00 N ATOM 104 CA LEU A 527 -9.853 -6.022 2.483 1.00 0.00 C ATOM 105 C LEU A 527 -9.056 -4.738 2.281 1.00 0.00 C ATOM 106 O LEU A 527 -9.070 -3.846 3.131 1.00 0.00 O ATOM 107 CB LEU A 527 -8.905 -7.183 2.788 1.00 0.00 C ATOM 108 CG LEU A 527 -9.458 -8.586 2.538 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.515 -9.640 3.097 1.00 0.00 C ATOM 110 CD2 LEU A 527 -10.844 -8.729 3.150 1.00 0.00 C ATOM 0 HA LEU A 527 -10.527 -5.880 3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.004 -7.057 2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.603 -7.114 3.833 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.540 -8.737 1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -8.926 -10.632 2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.543 -9.552 2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.400 -9.492 4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.223 -9.734 2.963 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.787 -8.558 4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.517 -7.998 2.701 1.00 0.00 H new ATOM 122 N HIS A 528 -8.362 -4.649 1.151 1.00 0.00 N ATOM 123 CA HIS A 528 -7.561 -3.472 0.836 1.00 0.00 C ATOM 124 C HIS A 528 -7.848 -2.982 -0.580 1.00 0.00 C ATOM 125 O HIS A 528 -7.402 -3.583 -1.557 1.00 0.00 O ATOM 126 CB HIS A 528 -6.072 -3.787 0.987 1.00 0.00 C ATOM 127 CG HIS A 528 -5.595 -3.757 2.406 1.00 0.00 C ATOM 128 ND1 HIS A 528 -4.995 -2.654 2.975 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.633 -4.703 3.374 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.683 -2.923 4.231 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.061 -4.160 4.497 1.00 0.00 N ATOM 0 H HIS A 528 -8.338 -5.378 0.438 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.831 -2.682 1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -5.873 -4.773 0.566 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.496 -3.069 0.403 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.038 -5.700 3.280 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.201 -2.247 4.922 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -4.946 -4.635 5.392 1.00 0.00 H new ATOM 139 N GLU A 529 -8.596 -1.888 -0.682 1.00 0.00 N ATOM 140 CA GLU A 529 -8.943 -1.319 -1.980 1.00 0.00 C ATOM 141 C GLU A 529 -8.048 -0.128 -2.309 1.00 0.00 C ATOM 142 O GLU A 529 -7.517 0.530 -1.414 1.00 0.00 O ATOM 143 CB GLU A 529 -10.411 -0.888 -1.996 1.00 0.00 C ATOM 144 CG GLU A 529 -10.897 -0.433 -3.362 1.00 0.00 C ATOM 145 CD GLU A 529 -12.234 0.280 -3.298 1.00 0.00 C ATOM 146 OE1 GLU A 529 -12.444 1.063 -2.349 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.070 0.053 -4.198 1.00 0.00 O ATOM 0 H GLU A 529 -8.973 -1.378 0.117 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.789 -2.087 -2.738 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.029 -1.720 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.551 -0.077 -1.281 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.155 0.232 -3.804 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -10.982 -1.298 -4.020 1.00 0.00 H new ATOM 154 N CYS A 530 -7.885 0.143 -3.599 1.00 0.00 N ATOM 155 CA CYS A 530 -7.055 1.254 -4.049 1.00 0.00 C ATOM 156 C CYS A 530 -7.882 2.527 -4.197 1.00 0.00 C ATOM 157 O CYS A 530 -8.818 2.582 -4.994 1.00 0.00 O ATOM 158 CB CYS A 530 -6.384 0.910 -5.381 1.00 0.00 C ATOM 159 SG CYS A 530 -4.903 1.905 -5.746 1.00 0.00 S ATOM 0 H CYS A 530 -8.317 -0.392 -4.352 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.286 1.428 -3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.108 -0.144 -5.375 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.107 1.045 -6.185 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.924 2.992 -5.034 1.00 0.00 H new ATOM 164 N ASN A 531 -7.529 3.549 -3.423 1.00 0.00 N ATOM 165 CA ASN A 531 -8.239 4.822 -3.468 1.00 0.00 C ATOM 166 C ASN A 531 -7.703 5.705 -4.591 1.00 0.00 C ATOM 167 O ASN A 531 -7.689 6.930 -4.478 1.00 0.00 O ATOM 168 CB ASN A 531 -8.111 5.548 -2.127 1.00 0.00 C ATOM 169 CG ASN A 531 -9.272 6.488 -1.865 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.094 7.703 -1.779 1.00 0.00 O ATOM 171 ND2 ASN A 531 -10.469 5.928 -1.737 1.00 0.00 N ATOM 0 H ASN A 531 -6.756 3.520 -2.758 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.291 4.616 -3.663 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -8.053 4.814 -1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -7.179 6.113 -2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -11.288 6.510 -1.560 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -10.570 4.916 -1.816 1.00 0.00 H new ATOM 178 N ASN A 532 -7.263 5.073 -5.674 1.00 0.00 N ATOM 179 CA ASN A 532 -6.726 5.801 -6.818 1.00 0.00 C ATOM 180 C ASN A 532 -7.410 5.365 -8.110 1.00 0.00 C ATOM 181 O ASN A 532 -7.912 6.194 -8.870 1.00 0.00 O ATOM 182 CB ASN A 532 -5.216 5.578 -6.927 1.00 0.00 C ATOM 183 CG ASN A 532 -4.422 6.612 -6.153 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.205 6.471 -4.949 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.984 7.659 -6.842 1.00 0.00 N ATOM 0 H ASN A 532 -7.268 4.059 -5.784 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.920 6.863 -6.665 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.971 4.583 -6.556 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.922 5.608 -7.976 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -3.444 8.387 -6.375 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -4.187 7.735 -7.839 1.00 0.00 H new ATOM 192 N CYS A 533 -7.427 4.059 -8.353 1.00 0.00 N ATOM 193 CA CYS A 533 -8.050 3.511 -9.552 1.00 0.00 C ATOM 194 C CYS A 533 -9.359 2.805 -9.211 1.00 0.00 C ATOM 195 O CYS A 533 -10.381 3.024 -9.860 1.00 0.00 O ATOM 196 CB CYS A 533 -7.097 2.535 -10.246 1.00 0.00 C ATOM 197 SG CYS A 533 -6.588 1.128 -9.208 1.00 0.00 S ATOM 0 H CYS A 533 -7.016 3.360 -7.735 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.269 4.338 -10.228 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.578 2.153 -11.147 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.207 3.078 -10.565 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.091 1.570 -8.091 1.00 0.00 H new ATOM 202 N GLY A 534 -9.319 1.957 -8.188 1.00 0.00 N ATOM 203 CA GLY A 534 -10.508 1.232 -7.779 1.00 0.00 C ATOM 204 C GLY A 534 -10.293 -0.269 -7.756 1.00 0.00 C ATOM 205 O GLY A 534 -11.209 -1.039 -8.045 1.00 0.00 O ATOM 0 H GLY A 534 -8.485 1.759 -7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.811 1.568 -6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.326 1.468 -8.460 1.00 0.00 H new ATOM 209 N LYS A 535 -9.078 -0.686 -7.415 1.00 0.00 N ATOM 210 CA LYS A 535 -8.744 -2.104 -7.356 1.00 0.00 C ATOM 211 C LYS A 535 -8.928 -2.648 -5.943 1.00 0.00 C ATOM 212 O LYS A 535 -9.121 -1.887 -4.995 1.00 0.00 O ATOM 213 CB LYS A 535 -7.303 -2.329 -7.817 1.00 0.00 C ATOM 214 CG LYS A 535 -7.173 -2.577 -9.310 1.00 0.00 C ATOM 215 CD LYS A 535 -5.880 -3.302 -9.645 1.00 0.00 C ATOM 216 CE LYS A 535 -5.821 -3.685 -11.116 1.00 0.00 C ATOM 217 NZ LYS A 535 -5.236 -2.599 -11.949 1.00 0.00 N ATOM 0 H LYS A 535 -8.308 -0.061 -7.175 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.420 -2.639 -8.023 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.705 -1.458 -7.548 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.887 -3.180 -7.278 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.022 -3.166 -9.657 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.206 -1.626 -9.842 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.030 -2.665 -9.399 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.795 -4.198 -9.031 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -5.227 -4.591 -11.232 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.825 -3.915 -11.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -5.213 -2.899 -12.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -5.817 -1.741 -11.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -4.268 -2.397 -11.626 1.00 0.00 H new ATOM 231 N ALA A 536 -8.865 -3.969 -5.809 1.00 0.00 N ATOM 232 CA ALA A 536 -9.020 -4.614 -4.512 1.00 0.00 C ATOM 233 C ALA A 536 -7.915 -5.635 -4.270 1.00 0.00 C ATOM 234 O ALA A 536 -7.480 -6.324 -5.193 1.00 0.00 O ATOM 235 CB ALA A 536 -10.386 -5.277 -4.412 1.00 0.00 C ATOM 0 H ALA A 536 -8.708 -4.613 -6.584 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.943 -3.847 -3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.488 -5.755 -3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -11.165 -4.524 -4.530 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.485 -6.027 -5.196 1.00 0.00 H new ATOM 241 N PHE A 537 -7.463 -5.728 -3.024 1.00 0.00 N ATOM 242 CA PHE A 537 -6.406 -6.665 -2.662 1.00 0.00 C ATOM 243 C PHE A 537 -6.657 -7.261 -1.280 1.00 0.00 C ATOM 244 O PHE A 537 -6.887 -6.536 -0.312 1.00 0.00 O ATOM 245 CB PHE A 537 -5.045 -5.967 -2.688 1.00 0.00 C ATOM 246 CG PHE A 537 -4.749 -5.279 -3.990 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.250 -4.013 -4.250 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.970 -5.897 -4.955 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.980 -3.378 -5.447 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.696 -5.267 -6.154 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.202 -4.006 -6.400 1.00 0.00 C ATOM 0 H PHE A 537 -7.812 -5.166 -2.248 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.406 -7.473 -3.393 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -5.006 -5.234 -1.882 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -4.265 -6.702 -2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.859 -3.517 -3.508 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.572 -6.883 -4.768 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.377 -2.392 -5.637 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -3.087 -5.760 -6.897 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.990 -3.511 -7.336 1.00 0.00 H new ATOM 261 N SER A 538 -6.612 -8.587 -1.196 1.00 0.00 N ATOM 262 CA SER A 538 -6.839 -9.282 0.065 1.00 0.00 C ATOM 263 C SER A 538 -5.555 -9.350 0.887 1.00 0.00 C ATOM 264 O SER A 538 -5.400 -10.218 1.746 1.00 0.00 O ATOM 265 CB SER A 538 -7.368 -10.694 -0.194 1.00 0.00 C ATOM 266 OG SER A 538 -8.541 -10.661 -0.988 1.00 0.00 O ATOM 0 H SER A 538 -6.420 -9.202 -1.987 1.00 0.00 H new ATOM 0 HA SER A 538 -7.583 -8.722 0.631 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.602 -11.286 -0.695 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.581 -11.186 0.755 1.00 0.00 H new ATOM 0 HG SER A 538 -8.858 -11.575 -1.141 1.00 0.00 H new ATOM 272 N PHE A 539 -4.637 -8.428 0.616 1.00 0.00 N ATOM 273 CA PHE A 539 -3.366 -8.383 1.328 1.00 0.00 C ATOM 274 C PHE A 539 -2.803 -6.965 1.347 1.00 0.00 C ATOM 275 O PHE A 539 -2.351 -6.450 0.324 1.00 0.00 O ATOM 276 CB PHE A 539 -2.359 -9.335 0.679 1.00 0.00 C ATOM 277 CG PHE A 539 -2.388 -10.722 1.255 1.00 0.00 C ATOM 278 CD1 PHE A 539 -1.621 -11.042 2.363 1.00 0.00 C ATOM 279 CD2 PHE A 539 -3.182 -11.705 0.687 1.00 0.00 C ATOM 280 CE1 PHE A 539 -1.645 -12.317 2.895 1.00 0.00 C ATOM 281 CE2 PHE A 539 -3.211 -12.982 1.215 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.441 -13.289 2.320 1.00 0.00 C ATOM 0 H PHE A 539 -4.750 -7.702 -0.092 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.543 -8.699 2.356 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.561 -9.390 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.356 -8.924 0.794 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -0.997 -10.286 2.816 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -3.785 -11.471 -0.178 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -1.042 -12.554 3.759 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -3.835 -13.739 0.764 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.461 -14.286 2.734 1.00 0.00 H new ATOM 292 N LYS A 540 -2.834 -6.338 2.518 1.00 0.00 N ATOM 293 CA LYS A 540 -2.327 -4.980 2.673 1.00 0.00 C ATOM 294 C LYS A 540 -1.078 -4.765 1.824 1.00 0.00 C ATOM 295 O LYS A 540 -1.036 -3.869 0.980 1.00 0.00 O ATOM 296 CB LYS A 540 -2.012 -4.695 4.143 1.00 0.00 C ATOM 297 CG LYS A 540 -1.618 -3.254 4.413 1.00 0.00 C ATOM 298 CD LYS A 540 -1.823 -2.884 5.873 1.00 0.00 C ATOM 299 CE LYS A 540 -1.741 -1.380 6.083 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.355 -0.868 5.894 1.00 0.00 N ATOM 0 H LYS A 540 -3.205 -6.749 3.374 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.100 -4.290 2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -2.884 -4.943 4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.203 -5.350 4.466 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.573 -3.105 4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.209 -2.590 3.782 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -2.794 -3.247 6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -1.069 -3.380 6.484 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -2.412 -0.879 5.385 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -2.085 -1.134 7.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 -0.225 -0.003 6.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.327 -1.589 6.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -0.198 -0.653 4.889 1.00 0.00 H new ATOM 314 N SER A 541 -0.064 -5.593 2.051 1.00 0.00 N ATOM 315 CA SER A 541 1.187 -5.492 1.308 1.00 0.00 C ATOM 316 C SER A 541 0.921 -5.373 -0.190 1.00 0.00 C ATOM 317 O SER A 541 1.403 -4.450 -0.845 1.00 0.00 O ATOM 318 CB SER A 541 2.070 -6.710 1.586 1.00 0.00 C ATOM 319 OG SER A 541 2.840 -6.523 2.760 1.00 0.00 O ATOM 0 H SER A 541 -0.084 -6.342 2.744 1.00 0.00 H new ATOM 0 HA SER A 541 1.706 -4.593 1.640 1.00 0.00 H new ATOM 0 HB2 SER A 541 1.447 -7.598 1.693 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.731 -6.885 0.737 1.00 0.00 H new ATOM 0 HG SER A 541 3.395 -7.316 2.917 1.00 0.00 H new ATOM 325 N GLN A 542 0.150 -6.315 -0.724 1.00 0.00 N ATOM 326 CA GLN A 542 -0.180 -6.317 -2.144 1.00 0.00 C ATOM 327 C GLN A 542 -0.632 -4.934 -2.600 1.00 0.00 C ATOM 328 O GLN A 542 -0.024 -4.331 -3.485 1.00 0.00 O ATOM 329 CB GLN A 542 -1.274 -7.346 -2.434 1.00 0.00 C ATOM 330 CG GLN A 542 -0.793 -8.786 -2.349 1.00 0.00 C ATOM 331 CD GLN A 542 -1.638 -9.733 -3.179 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.651 -10.252 -2.710 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.224 -9.963 -4.420 1.00 0.00 N ATOM 0 H GLN A 542 -0.257 -7.086 -0.195 1.00 0.00 H new ATOM 0 HA GLN A 542 0.718 -6.587 -2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.092 -7.203 -1.728 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.677 -7.165 -3.430 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.243 -8.840 -2.685 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.808 -9.109 -1.308 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.378 -9.511 -4.767 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.752 -10.592 -5.025 1.00 0.00 H new ATOM 342 N LEU A 543 -1.703 -4.437 -1.991 1.00 0.00 N ATOM 343 CA LEU A 543 -2.238 -3.124 -2.334 1.00 0.00 C ATOM 344 C LEU A 543 -1.122 -2.087 -2.420 1.00 0.00 C ATOM 345 O LEU A 543 -1.068 -1.297 -3.363 1.00 0.00 O ATOM 346 CB LEU A 543 -3.276 -2.688 -1.299 1.00 0.00 C ATOM 347 CG LEU A 543 -3.834 -1.274 -1.463 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.618 -1.156 -2.761 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.709 -0.905 -0.274 1.00 0.00 C ATOM 0 H LEU A 543 -2.218 -4.923 -1.257 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.717 -3.198 -3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.108 -3.391 -1.330 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.828 -2.768 -0.309 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.997 -0.577 -1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -5.007 -0.143 -2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.962 -1.377 -3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.447 -1.864 -2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.098 0.105 -0.408 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.540 -1.607 -0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.117 -0.948 0.640 1.00 0.00 H new ATOM 361 N ILE A 544 -0.235 -2.097 -1.432 1.00 0.00 N ATOM 362 CA ILE A 544 0.881 -1.160 -1.398 1.00 0.00 C ATOM 363 C ILE A 544 1.784 -1.336 -2.614 1.00 0.00 C ATOM 364 O ILE A 544 2.295 -0.361 -3.166 1.00 0.00 O ATOM 365 CB ILE A 544 1.722 -1.332 -0.119 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.827 -1.259 1.120 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.812 -0.272 -0.055 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.526 -1.677 2.395 1.00 0.00 C ATOM 0 H ILE A 544 -0.267 -2.744 -0.644 1.00 0.00 H new ATOM 0 HA ILE A 544 0.452 -0.158 -1.409 1.00 0.00 H new ATOM 0 HB ILE A 544 2.197 -2.313 -0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.460 -0.239 1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.044 -1.896 0.967 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.398 -0.407 0.854 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.464 -0.367 -0.924 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.357 0.718 -0.050 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.832 -1.601 3.232 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.869 -2.707 2.301 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.381 -1.025 2.572 1.00 0.00 H new ATOM 380 N ILE A 545 1.974 -2.584 -3.028 1.00 0.00 N ATOM 381 CA ILE A 545 2.812 -2.887 -4.181 1.00 0.00 C ATOM 382 C ILE A 545 2.170 -2.392 -5.472 1.00 0.00 C ATOM 383 O ILE A 545 2.854 -1.893 -6.367 1.00 0.00 O ATOM 384 CB ILE A 545 3.080 -4.399 -4.300 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.794 -4.913 -3.048 1.00 0.00 C ATOM 386 CG2 ILE A 545 3.903 -4.694 -5.545 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.809 -6.422 -2.938 1.00 0.00 C ATOM 0 H ILE A 545 1.559 -3.402 -2.582 1.00 0.00 H new ATOM 0 HA ILE A 545 3.759 -2.370 -4.028 1.00 0.00 H new ATOM 0 HB ILE A 545 2.125 -4.917 -4.388 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.821 -4.547 -3.049 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.308 -4.497 -2.166 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.084 -5.766 -5.616 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.359 -4.359 -6.428 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.856 -4.168 -5.484 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.331 -6.715 -2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.785 -6.795 -2.905 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.322 -6.845 -3.802 1.00 0.00 H new ATOM 399 N HIS A 546 0.852 -2.532 -5.563 1.00 0.00 N ATOM 400 CA HIS A 546 0.116 -2.097 -6.745 1.00 0.00 C ATOM 401 C HIS A 546 0.097 -0.574 -6.843 1.00 0.00 C ATOM 402 O HIS A 546 0.392 -0.008 -7.895 1.00 0.00 O ATOM 403 CB HIS A 546 -1.315 -2.635 -6.708 1.00 0.00 C ATOM 404 CG HIS A 546 -2.294 -1.784 -7.456 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.469 -1.861 -8.822 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.156 -0.835 -7.021 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.394 -0.995 -9.194 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.828 -0.360 -8.120 1.00 0.00 N ATOM 0 H HIS A 546 0.271 -2.943 -4.832 1.00 0.00 H new ATOM 0 HA HIS A 546 0.623 -2.494 -7.625 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.327 -3.641 -7.126 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.637 -2.718 -5.670 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.290 -0.512 -5.999 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.737 -0.833 -10.205 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.545 0.365 -8.109 1.00 0.00 H new ATOM 416 N GLN A 547 -0.253 0.080 -5.740 1.00 0.00 N ATOM 417 CA GLN A 547 -0.311 1.537 -5.704 1.00 0.00 C ATOM 418 C GLN A 547 0.950 2.148 -6.305 1.00 0.00 C ATOM 419 O GLN A 547 0.959 3.314 -6.700 1.00 0.00 O ATOM 420 CB GLN A 547 -0.493 2.025 -4.265 1.00 0.00 C ATOM 421 CG GLN A 547 -1.916 1.886 -3.751 1.00 0.00 C ATOM 422 CD GLN A 547 -2.023 2.126 -2.258 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.066 2.562 -1.617 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.192 1.843 -1.694 1.00 0.00 N ATOM 0 H GLN A 547 -0.500 -0.375 -4.861 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.166 1.856 -6.300 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.176 1.464 -3.613 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.194 3.072 -4.205 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.559 2.593 -4.276 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.286 0.887 -3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -3.959 1.484 -2.262 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.323 1.985 -0.692 1.00 0.00 H new ATOM 433 N ARG A 548 2.013 1.353 -6.372 1.00 0.00 N ATOM 434 CA ARG A 548 3.280 1.816 -6.924 1.00 0.00 C ATOM 435 C ARG A 548 3.088 2.377 -8.330 1.00 0.00 C ATOM 436 O ARG A 548 3.806 3.284 -8.751 1.00 0.00 O ATOM 437 CB ARG A 548 4.296 0.673 -6.954 1.00 0.00 C ATOM 438 CG ARG A 548 4.807 0.276 -5.579 1.00 0.00 C ATOM 439 CD ARG A 548 6.161 -0.411 -5.665 1.00 0.00 C ATOM 440 NE ARG A 548 7.249 0.544 -5.856 1.00 0.00 N ATOM 441 CZ ARG A 548 8.417 0.229 -6.404 1.00 0.00 C ATOM 442 NH1 ARG A 548 8.648 -1.011 -6.813 1.00 0.00 N ATOM 443 NH2 ARG A 548 9.358 1.154 -6.543 1.00 0.00 N ATOM 0 H ARG A 548 2.022 0.385 -6.051 1.00 0.00 H new ATOM 0 HA ARG A 548 3.658 2.612 -6.282 1.00 0.00 H new ATOM 0 HB2 ARG A 548 3.839 -0.196 -7.427 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.142 0.966 -7.576 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.887 1.162 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 548 4.089 -0.391 -5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.336 -0.982 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.154 -1.123 -6.491 1.00 0.00 H new ATOM 0 HE ARG A 548 7.104 1.507 -5.552 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.928 -1.725 -6.707 1.00 0.00 H new ATOM 0 HH12 ARG A 548 9.546 -1.250 -7.234 1.00 0.00 H new ATOM 0 HH21 ARG A 548 9.185 2.109 -6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 548 10.254 0.910 -6.964 1.00 0.00 H new ATOM 457 N ILE A 549 2.114 1.831 -9.051 1.00 0.00 N ATOM 458 CA ILE A 549 1.828 2.278 -10.409 1.00 0.00 C ATOM 459 C ILE A 549 1.305 3.710 -10.418 1.00 0.00 C ATOM 460 O ILE A 549 1.359 4.396 -11.439 1.00 0.00 O ATOM 461 CB ILE A 549 0.797 1.363 -11.097 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.588 1.564 -10.479 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.225 -0.093 -10.988 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.699 0.891 -11.255 1.00 0.00 C ATOM 0 H ILE A 549 1.510 1.079 -8.718 1.00 0.00 H new ATOM 0 HA ILE A 549 2.767 2.233 -10.960 1.00 0.00 H new ATOM 0 HB ILE A 549 0.745 1.628 -12.153 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.582 1.178 -9.460 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.796 2.632 -10.414 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.487 -0.727 -11.479 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.194 -0.225 -11.470 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.302 -0.372 -9.937 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.652 1.075 -10.760 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.732 1.294 -12.267 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.514 -0.182 -11.298 1.00 0.00 H new ATOM 476 N HIS A 550 0.800 4.157 -9.272 1.00 0.00 N ATOM 477 CA HIS A 550 0.269 5.510 -9.147 1.00 0.00 C ATOM 478 C HIS A 550 1.344 6.471 -8.649 1.00 0.00 C ATOM 479 O HIS A 550 1.285 7.674 -8.907 1.00 0.00 O ATOM 480 CB HIS A 550 -0.926 5.525 -8.193 1.00 0.00 C ATOM 481 CG HIS A 550 -2.055 4.646 -8.634 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.682 4.781 -9.854 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.669 3.614 -8.009 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.634 3.871 -9.961 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.646 3.149 -8.855 1.00 0.00 N ATOM 0 H HIS A 550 0.747 3.602 -8.418 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.059 5.838 -10.133 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.595 5.208 -7.204 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.290 6.548 -8.095 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.434 3.228 -7.028 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.291 3.740 -10.808 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.278 2.372 -8.661 1.00 0.00 H new