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= -1.06 USER MOD Set 1.2: A 532 ASN :FLIP amide:sc= -0.689 F(o=-8.2,f=-6.3) USER MOD Set 1.3: A 533 CYS SG : rot -51:sc= -0.122 USER MOD Set 1.4: A 546 HIS : no HD1:sc= -3.66! K(o=-6.3!,f=-8.6) USER MOD Set 1.5: A 550 HIS : no HD1:sc= -0.805 X(o=-6.3,f=-6.4) USER MOD Single : A 528 HIS : no HD1:sc= -3.26 X(o=-3.3,f=-3.3!) USER MOD Single : A 531 ASN : amide:sc= 0 X(o=0,f=-0.0046) 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 540 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 541 SER OG : rot 180:sc= 0 USER MOD Single : A 542 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.5!) USER MOD Single : A 547 GLN : amide:sc= -0.0241 K(o=-0.024,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.554 -6.398 1.352 1.00 0.00 N ATOM 104 CA LEU A 527 -9.751 -6.071 2.525 1.00 0.00 C ATOM 105 C LEU A 527 -9.001 -4.758 2.323 1.00 0.00 C ATOM 106 O LEU A 527 -9.014 -3.883 3.189 1.00 0.00 O ATOM 107 CB LEU A 527 -8.759 -7.198 2.819 1.00 0.00 C ATOM 108 CG LEU A 527 -9.282 -8.621 2.619 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.236 -9.639 3.048 1.00 0.00 C ATOM 110 CD2 LEU A 527 -10.577 -8.827 3.391 1.00 0.00 C ATOM 0 HA LEU A 527 -10.424 -5.957 3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -7.885 -7.061 2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.421 -7.098 3.851 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.488 -8.766 1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -8.626 -10.646 2.899 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.333 -9.507 2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -7.998 -9.495 4.102 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -10.934 -9.845 3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.397 -8.662 4.453 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.328 -8.121 3.036 1.00 0.00 H new ATOM 122 N HIS A 528 -8.349 -4.626 1.172 1.00 0.00 N ATOM 123 CA HIS A 528 -7.595 -3.419 0.854 1.00 0.00 C ATOM 124 C HIS A 528 -7.897 -2.947 -0.565 1.00 0.00 C ATOM 125 O HIS A 528 -7.424 -3.534 -1.538 1.00 0.00 O ATOM 126 CB HIS A 528 -6.096 -3.672 1.011 1.00 0.00 C ATOM 127 CG HIS A 528 -5.630 -3.648 2.435 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.087 -2.529 3.031 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.631 -4.614 3.383 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.772 -2.809 4.283 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.093 -4.068 4.522 1.00 0.00 N ATOM 0 H HIS A 528 -8.328 -5.340 0.444 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.899 -2.637 1.550 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -5.852 -4.640 0.574 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.548 -2.919 0.445 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -5.989 -5.626 3.265 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.328 -2.125 4.991 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -4.962 -4.555 5.409 1.00 0.00 H new ATOM 139 N GLU A 529 -8.689 -1.885 -0.675 1.00 0.00 N ATOM 140 CA GLU A 529 -9.055 -1.337 -1.976 1.00 0.00 C ATOM 141 C GLU A 529 -8.221 -0.101 -2.300 1.00 0.00 C ATOM 142 O GLU A 529 -7.860 0.669 -1.410 1.00 0.00 O ATOM 143 CB GLU A 529 -10.543 -0.983 -2.005 1.00 0.00 C ATOM 144 CG GLU A 529 -11.079 -0.715 -3.401 1.00 0.00 C ATOM 145 CD GLU A 529 -12.483 -0.144 -3.388 1.00 0.00 C ATOM 146 OE1 GLU A 529 -12.813 0.599 -2.440 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.252 -0.440 -4.327 1.00 0.00 O ATOM 0 H GLU A 529 -9.089 -1.387 0.120 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.855 -2.097 -2.731 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.111 -1.799 -1.558 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.710 -0.102 -1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.414 -0.021 -3.914 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.074 -1.643 -3.972 1.00 0.00 H new ATOM 154 N CYS A 530 -7.917 0.081 -3.581 1.00 0.00 N ATOM 155 CA CYS A 530 -7.124 1.221 -4.024 1.00 0.00 C ATOM 156 C CYS A 530 -8.004 2.453 -4.217 1.00 0.00 C ATOM 157 O CYS A 530 -8.934 2.444 -5.022 1.00 0.00 O ATOM 158 CB CYS A 530 -6.400 0.888 -5.330 1.00 0.00 C ATOM 159 SG CYS A 530 -4.968 1.958 -5.680 1.00 0.00 S ATOM 0 H CYS A 530 -8.208 -0.547 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.386 1.441 -3.253 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.065 -0.149 -5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.108 0.965 -6.155 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.956 2.954 -4.845 1.00 0.00 H new ATOM 164 N ASN A 531 -7.702 3.511 -3.472 1.00 0.00 N ATOM 165 CA ASN A 531 -8.465 4.751 -3.560 1.00 0.00 C ATOM 166 C ASN A 531 -7.949 5.628 -4.697 1.00 0.00 C ATOM 167 O ASN A 531 -8.293 6.805 -4.792 1.00 0.00 O ATOM 168 CB ASN A 531 -8.390 5.516 -2.237 1.00 0.00 C ATOM 169 CG ASN A 531 -8.659 4.626 -1.039 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.615 3.851 -1.030 1.00 0.00 O ATOM 171 ND2 ASN A 531 -7.814 4.735 -0.020 1.00 0.00 N ATOM 0 H ASN A 531 -6.934 3.535 -2.801 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.504 4.495 -3.765 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -7.403 5.967 -2.137 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -9.113 6.331 -2.250 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -7.944 4.162 0.814 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.035 5.391 -0.071 1.00 0.00 H new ATOM 178 N ASN A 532 -7.121 5.044 -5.558 1.00 0.00 N ATOM 179 CA ASN A 532 -6.557 5.772 -6.689 1.00 0.00 C ATOM 180 C ASN A 532 -7.264 5.393 -7.987 1.00 0.00 C ATOM 181 O ASN A 532 -7.745 6.257 -8.721 1.00 0.00 O ATOM 182 CB ASN A 532 -5.059 5.488 -6.810 1.00 0.00 C ATOM 183 CG ASN A 532 -4.228 6.368 -5.896 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.056 6.774 -6.371 1.00 0.00 O flip ATOM 185 ND2 ASN A 532 -4.636 6.680 -4.777 1.00 0.00 N flip ATOM 0 H ASN A 532 -6.826 4.070 -5.494 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.705 6.837 -6.513 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.870 4.441 -6.572 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.745 5.642 -7.842 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -5.543 6.345 -4.453 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -4.067 7.274 -4.174 1.00 0.00 H new ATOM 192 N CYS A 533 -7.324 4.094 -8.264 1.00 0.00 N ATOM 193 CA CYS A 533 -7.972 3.599 -9.472 1.00 0.00 C ATOM 194 C CYS A 533 -9.287 2.901 -9.138 1.00 0.00 C ATOM 195 O CYS A 533 -10.310 3.143 -9.775 1.00 0.00 O ATOM 196 CB CYS A 533 -7.044 2.634 -10.214 1.00 0.00 C ATOM 197 SG CYS A 533 -6.514 1.202 -9.222 1.00 0.00 S ATOM 0 H CYS A 533 -6.931 3.366 -7.668 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.188 4.453 -10.114 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.552 2.274 -11.109 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.161 3.179 -10.546 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.048 1.614 -8.080 1.00 0.00 H new ATOM 202 N GLY A 534 -9.250 2.032 -8.132 1.00 0.00 N ATOM 203 CA GLY A 534 -10.444 1.312 -7.729 1.00 0.00 C ATOM 204 C GLY A 534 -10.231 -0.188 -7.690 1.00 0.00 C ATOM 205 O GLY A 534 -11.178 -0.961 -7.839 1.00 0.00 O ATOM 0 H GLY A 534 -8.414 1.814 -7.589 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.757 1.657 -6.744 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.254 1.543 -8.420 1.00 0.00 H new ATOM 209 N LYS A 535 -8.985 -0.602 -7.490 1.00 0.00 N ATOM 210 CA LYS A 535 -8.649 -2.020 -7.432 1.00 0.00 C ATOM 211 C LYS A 535 -8.888 -2.579 -6.034 1.00 0.00 C ATOM 212 O LYS A 535 -9.223 -1.839 -5.109 1.00 0.00 O ATOM 213 CB LYS A 535 -7.189 -2.236 -7.836 1.00 0.00 C ATOM 214 CG LYS A 535 -6.997 -2.464 -9.326 1.00 0.00 C ATOM 215 CD LYS A 535 -5.714 -3.225 -9.613 1.00 0.00 C ATOM 216 CE LYS A 535 -5.652 -3.688 -11.060 1.00 0.00 C ATOM 217 NZ LYS A 535 -6.346 -4.991 -11.256 1.00 0.00 N ATOM 0 H LYS A 535 -8.190 0.025 -7.365 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.296 -2.550 -8.131 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.604 -1.368 -7.532 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.793 -3.094 -7.292 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.847 -3.019 -9.722 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -6.975 -1.504 -9.842 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.856 -2.588 -9.397 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.646 -4.088 -8.951 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.107 -2.934 -11.702 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -4.610 -3.782 -11.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -6.281 -5.272 -12.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -5.896 -5.717 -10.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -7.346 -4.895 -10.987 1.00 0.00 H new ATOM 231 N ALA A 536 -8.713 -3.888 -5.886 1.00 0.00 N ATOM 232 CA ALA A 536 -8.907 -4.545 -4.600 1.00 0.00 C ATOM 233 C ALA A 536 -7.826 -5.591 -4.349 1.00 0.00 C ATOM 234 O ALA A 536 -7.418 -6.307 -5.264 1.00 0.00 O ATOM 235 CB ALA A 536 -10.287 -5.182 -4.535 1.00 0.00 C ATOM 0 H ALA A 536 -8.437 -4.515 -6.642 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.832 -3.789 -3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.418 -5.669 -3.569 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -11.049 -4.413 -4.660 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.384 -5.921 -5.330 1.00 0.00 H new ATOM 241 N PHE A 537 -7.366 -5.674 -3.105 1.00 0.00 N ATOM 242 CA PHE A 537 -6.331 -6.632 -2.735 1.00 0.00 C ATOM 243 C PHE A 537 -6.595 -7.209 -1.347 1.00 0.00 C ATOM 244 O PHE A 537 -6.821 -6.470 -0.389 1.00 0.00 O ATOM 245 CB PHE A 537 -4.954 -5.966 -2.770 1.00 0.00 C ATOM 246 CG PHE A 537 -4.667 -5.249 -4.058 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.172 -3.979 -4.286 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.892 -5.844 -5.040 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.910 -3.317 -5.471 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.626 -5.187 -6.227 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.135 -3.921 -6.442 1.00 0.00 C ATOM 0 H PHE A 537 -7.694 -5.089 -2.336 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.351 -7.448 -3.458 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.881 -5.257 -1.945 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -4.188 -6.724 -2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.777 -3.501 -3.530 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.491 -6.833 -4.876 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.311 -2.328 -5.638 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -3.021 -5.663 -6.985 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.927 -3.404 -7.367 1.00 0.00 H new ATOM 261 N SER A 538 -6.565 -8.534 -1.248 1.00 0.00 N ATOM 262 CA SER A 538 -6.805 -9.211 0.021 1.00 0.00 C ATOM 263 C SER A 538 -5.524 -9.292 0.844 1.00 0.00 C ATOM 264 O SER A 538 -5.364 -10.182 1.680 1.00 0.00 O ATOM 265 CB SER A 538 -7.358 -10.617 -0.224 1.00 0.00 C ATOM 266 OG SER A 538 -8.693 -10.565 -0.694 1.00 0.00 O ATOM 0 H SER A 538 -6.377 -9.160 -2.031 1.00 0.00 H new ATOM 0 HA SER A 538 -7.539 -8.632 0.581 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.733 -11.135 -0.951 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.317 -11.194 0.700 1.00 0.00 H new ATOM 0 HG SER A 538 -9.023 -11.476 -0.844 1.00 0.00 H new ATOM 272 N PHE A 539 -4.613 -8.355 0.603 1.00 0.00 N ATOM 273 CA PHE A 539 -3.344 -8.320 1.320 1.00 0.00 C ATOM 274 C PHE A 539 -2.766 -6.907 1.334 1.00 0.00 C ATOM 275 O PHE A 539 -2.275 -6.415 0.318 1.00 0.00 O ATOM 276 CB PHE A 539 -2.344 -9.286 0.681 1.00 0.00 C ATOM 277 CG PHE A 539 -2.385 -10.667 1.270 1.00 0.00 C ATOM 278 CD1 PHE A 539 -1.977 -10.890 2.575 1.00 0.00 C ATOM 279 CD2 PHE A 539 -2.830 -11.742 0.517 1.00 0.00 C ATOM 280 CE1 PHE A 539 -2.014 -12.160 3.120 1.00 0.00 C ATOM 281 CE2 PHE A 539 -2.869 -13.014 1.057 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.459 -13.223 2.359 1.00 0.00 C ATOM 0 H PHE A 539 -4.730 -7.610 -0.083 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.529 -8.629 2.349 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.545 -9.350 -0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.338 -8.882 0.793 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -1.626 -10.062 3.173 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -3.150 -11.584 -0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -1.695 -12.321 4.139 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -3.220 -13.844 0.461 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.486 -14.217 2.782 1.00 0.00 H new ATOM 292 N LYS A 540 -2.828 -6.261 2.493 1.00 0.00 N ATOM 293 CA LYS A 540 -2.311 -4.905 2.642 1.00 0.00 C ATOM 294 C LYS A 540 -1.064 -4.701 1.787 1.00 0.00 C ATOM 295 O LYS A 540 -1.013 -3.798 0.952 1.00 0.00 O ATOM 296 CB LYS A 540 -1.988 -4.619 4.110 1.00 0.00 C ATOM 297 CG LYS A 540 -1.634 -3.167 4.383 1.00 0.00 C ATOM 298 CD LYS A 540 -1.753 -2.833 5.860 1.00 0.00 C ATOM 299 CE LYS A 540 -1.274 -1.419 6.152 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.888 -1.247 7.580 1.00 0.00 N ATOM 0 H LYS A 540 -3.231 -6.654 3.343 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.080 -4.211 2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -2.846 -4.897 4.723 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.156 -5.252 4.420 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.617 -2.970 4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.293 -2.516 3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -2.791 -2.939 6.176 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -1.168 -3.544 6.443 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.421 -1.186 5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -2.063 -0.710 5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 -0.567 -0.270 7.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -1.709 -1.445 8.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -0.118 -1.906 7.813 1.00 0.00 H new ATOM 314 N SER A 541 -0.061 -5.547 2.000 1.00 0.00 N ATOM 315 CA SER A 541 1.186 -5.458 1.250 1.00 0.00 C ATOM 316 C SER A 541 0.914 -5.368 -0.248 1.00 0.00 C ATOM 317 O SER A 541 1.402 -4.462 -0.924 1.00 0.00 O ATOM 318 CB SER A 541 2.072 -6.670 1.547 1.00 0.00 C ATOM 319 OG SER A 541 2.604 -6.604 2.859 1.00 0.00 O ATOM 0 H SER A 541 -0.088 -6.302 2.686 1.00 0.00 H new ATOM 0 HA SER A 541 1.705 -4.552 1.562 1.00 0.00 H new ATOM 0 HB2 SER A 541 1.492 -7.585 1.432 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.886 -6.716 0.823 1.00 0.00 H new ATOM 0 HG SER A 541 3.165 -7.390 3.025 1.00 0.00 H new ATOM 325 N GLN A 542 0.132 -6.313 -0.760 1.00 0.00 N ATOM 326 CA GLN A 542 -0.204 -6.341 -2.178 1.00 0.00 C ATOM 327 C GLN A 542 -0.651 -4.964 -2.659 1.00 0.00 C ATOM 328 O GLN A 542 -0.083 -4.409 -3.600 1.00 0.00 O ATOM 329 CB GLN A 542 -1.306 -7.368 -2.443 1.00 0.00 C ATOM 330 CG GLN A 542 -0.828 -8.809 -2.356 1.00 0.00 C ATOM 331 CD GLN A 542 -1.722 -9.767 -3.117 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.358 -9.392 -4.103 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.777 -11.014 -2.663 1.00 0.00 N ATOM 0 H GLN A 542 -0.281 -7.069 -0.214 1.00 0.00 H new ATOM 0 HA GLN A 542 0.691 -6.627 -2.731 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.112 -7.217 -1.725 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.725 -7.192 -3.434 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.187 -8.876 -2.748 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.786 -9.111 -1.310 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -1.234 -11.282 -1.843 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.363 -11.703 -3.135 1.00 0.00 H new ATOM 342 N LEU A 543 -1.672 -4.418 -2.007 1.00 0.00 N ATOM 343 CA LEU A 543 -2.196 -3.105 -2.368 1.00 0.00 C ATOM 344 C LEU A 543 -1.074 -2.075 -2.450 1.00 0.00 C ATOM 345 O LEU A 543 -1.004 -1.294 -3.399 1.00 0.00 O ATOM 346 CB LEU A 543 -3.244 -2.655 -1.349 1.00 0.00 C ATOM 347 CG LEU A 543 -3.767 -1.227 -1.511 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.544 -1.087 -2.810 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.636 -0.840 -0.323 1.00 0.00 C ATOM 0 H LEU A 543 -2.153 -4.864 -1.226 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.663 -3.184 -3.349 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.091 -3.339 -1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.817 -2.753 -0.351 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.914 -0.550 -1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.908 -0.064 -2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.892 -1.322 -3.651 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.390 -1.774 -2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.000 0.179 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.484 -1.522 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.048 -0.900 0.593 1.00 0.00 H new ATOM 361 N ILE A 544 -0.199 -2.081 -1.450 1.00 0.00 N ATOM 362 CA ILE A 544 0.921 -1.149 -1.411 1.00 0.00 C ATOM 363 C ILE A 544 1.840 -1.343 -2.613 1.00 0.00 C ATOM 364 O ILE A 544 2.384 -0.379 -3.153 1.00 0.00 O ATOM 365 CB ILE A 544 1.744 -1.311 -0.119 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.835 -1.206 1.107 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.847 -0.266 -0.059 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.493 -1.666 2.389 1.00 0.00 C ATOM 0 H ILE A 544 -0.244 -2.720 -0.657 1.00 0.00 H new ATOM 0 HA ILE A 544 0.497 -0.145 -1.439 1.00 0.00 H new ATOM 0 HB ILE A 544 2.206 -2.298 -0.121 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.515 -0.171 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.063 -1.800 0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.420 -0.394 0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.508 -0.385 -0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.405 0.730 -0.076 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.790 -1.563 3.216 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.789 -2.711 2.292 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.375 -1.056 2.585 1.00 0.00 H new ATOM 380 N ILE A 545 2.006 -2.594 -3.028 1.00 0.00 N ATOM 381 CA ILE A 545 2.857 -2.914 -4.168 1.00 0.00 C ATOM 382 C ILE A 545 2.242 -2.411 -5.470 1.00 0.00 C ATOM 383 O ILE A 545 2.952 -1.978 -6.378 1.00 0.00 O ATOM 384 CB ILE A 545 3.101 -4.430 -4.280 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.843 -4.942 -3.044 1.00 0.00 C ATOM 386 CG2 ILE A 545 3.885 -4.748 -5.544 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.882 -6.451 -2.944 1.00 0.00 C ATOM 0 H ILE A 545 1.563 -3.403 -2.592 1.00 0.00 H new ATOM 0 HA ILE A 545 3.811 -2.413 -4.002 1.00 0.00 H new ATOM 0 HB ILE A 545 2.137 -4.935 -4.337 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.864 -4.561 -3.059 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.366 -4.539 -2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.050 -5.824 -5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.322 -4.414 -6.415 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.846 -4.235 -5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.424 -6.742 -2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.864 -6.839 -2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.386 -6.861 -3.819 1.00 0.00 H new ATOM 399 N HIS A 546 0.917 -2.471 -5.554 1.00 0.00 N ATOM 400 CA HIS A 546 0.205 -2.020 -6.744 1.00 0.00 C ATOM 401 C HIS A 546 0.197 -0.496 -6.827 1.00 0.00 C ATOM 402 O HIS A 546 0.537 0.080 -7.861 1.00 0.00 O ATOM 403 CB HIS A 546 -1.229 -2.549 -6.738 1.00 0.00 C ATOM 404 CG HIS A 546 -2.190 -1.686 -7.496 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.315 -1.724 -8.869 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.077 -0.758 -7.065 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.235 -0.856 -9.250 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.713 -0.257 -8.174 1.00 0.00 N ATOM 0 H HIS A 546 0.315 -2.828 -4.812 1.00 0.00 H new ATOM 0 HA HIS A 546 0.725 -2.412 -7.618 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.239 -3.552 -7.165 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.570 -2.639 -5.707 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.252 -0.466 -6.040 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.544 -0.668 -10.268 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.437 0.461 -8.168 1.00 0.00 H new ATOM 416 N GLN A 547 -0.195 0.149 -5.733 1.00 0.00 N ATOM 417 CA GLN A 547 -0.248 1.606 -5.684 1.00 0.00 C ATOM 418 C GLN A 547 1.032 2.217 -6.245 1.00 0.00 C ATOM 419 O GLN A 547 1.045 3.372 -6.669 1.00 0.00 O ATOM 420 CB GLN A 547 -0.468 2.081 -4.247 1.00 0.00 C ATOM 421 CG GLN A 547 -1.910 1.966 -3.781 1.00 0.00 C ATOM 422 CD GLN A 547 -2.067 2.229 -2.297 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.130 2.044 -1.519 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.256 2.662 -1.894 1.00 0.00 N ATOM 0 H GLN A 547 -0.480 -0.313 -4.870 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.085 1.935 -6.300 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.168 1.499 -3.580 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.150 3.120 -4.164 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.525 2.673 -4.338 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.283 0.968 -4.011 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.005 2.802 -2.572 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.421 2.855 -0.906 1.00 0.00 H new ATOM 433 N ARG A 548 2.105 1.434 -6.243 1.00 0.00 N ATOM 434 CA ARG A 548 3.391 1.899 -6.750 1.00 0.00 C ATOM 435 C ARG A 548 3.251 2.442 -8.169 1.00 0.00 C ATOM 436 O ARG A 548 3.936 3.391 -8.551 1.00 0.00 O ATOM 437 CB ARG A 548 4.414 0.762 -6.726 1.00 0.00 C ATOM 438 CG ARG A 548 4.711 0.239 -5.330 1.00 0.00 C ATOM 439 CD ARG A 548 6.067 -0.447 -5.269 1.00 0.00 C ATOM 440 NE ARG A 548 6.356 -0.971 -3.937 1.00 0.00 N ATOM 441 CZ ARG A 548 6.842 -0.232 -2.946 1.00 0.00 C ATOM 442 NH1 ARG A 548 7.092 1.056 -3.136 1.00 0.00 N ATOM 443 NH2 ARG A 548 7.079 -0.781 -1.762 1.00 0.00 N ATOM 0 H ARG A 548 2.110 0.475 -5.896 1.00 0.00 H new ATOM 0 HA ARG A 548 3.739 2.705 -6.103 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.047 -0.059 -7.342 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.342 1.110 -7.179 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.687 1.064 -4.618 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.933 -0.463 -5.030 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.094 -1.262 -5.993 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.845 0.261 -5.557 1.00 0.00 H new ATOM 0 HE ARG A 548 6.175 -1.959 -3.758 1.00 0.00 H new ATOM 0 HH11 ARG A 548 6.911 1.482 -4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 548 7.465 1.621 -2.373 1.00 0.00 H new ATOM 0 HH21 ARG A 548 6.888 -1.772 -1.612 1.00 0.00 H new ATOM 0 HH22 ARG A 548 7.452 -0.213 -1.002 1.00 0.00 H new ATOM 457 N ILE A 549 2.361 1.834 -8.945 1.00 0.00 N ATOM 458 CA ILE A 549 2.131 2.257 -10.321 1.00 0.00 C ATOM 459 C ILE A 549 1.621 3.693 -10.376 1.00 0.00 C ATOM 460 O ILE A 549 1.854 4.409 -11.351 1.00 0.00 O ATOM 461 CB ILE A 549 1.121 1.337 -11.032 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.294 1.599 -10.512 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.502 -0.122 -10.833 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.366 0.859 -11.280 1.00 0.00 C ATOM 0 H ILE A 549 1.787 1.046 -8.644 1.00 0.00 H new ATOM 0 HA ILE A 549 3.090 2.195 -10.835 1.00 0.00 H new ATOM 0 HB ILE A 549 1.142 1.555 -12.100 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.346 1.311 -9.462 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.497 2.669 -10.559 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.779 -0.760 -11.341 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.495 -0.298 -11.247 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.506 -0.355 -9.768 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.343 1.092 -10.857 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.341 1.165 -12.326 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.187 -0.214 -11.212 1.00 0.00 H new ATOM 476 N HIS A 550 0.925 4.109 -9.323 1.00 0.00 N ATOM 477 CA HIS A 550 0.384 5.462 -9.251 1.00 0.00 C ATOM 478 C HIS A 550 1.468 6.461 -8.861 1.00 0.00 C ATOM 479 O HIS A 550 1.814 7.353 -9.637 1.00 0.00 O ATOM 480 CB HIS A 550 -0.766 5.520 -8.244 1.00 0.00 C ATOM 481 CG HIS A 550 -1.943 4.678 -8.628 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.579 4.785 -9.847 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.597 3.708 -7.948 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.575 3.920 -9.899 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.608 3.253 -8.759 1.00 0.00 N ATOM 0 H HIS A 550 0.722 3.530 -8.508 1.00 0.00 H new ATOM 0 HA HIS A 550 0.007 5.730 -10.238 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.401 5.196 -7.269 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.090 6.555 -8.135 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.367 3.357 -6.953 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.248 3.781 -10.732 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.275 2.520 -8.520 1.00 0.00 H new