USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 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 -151:sc= 0.0484 USER MOD Set 1.2: A 533 CYS SG : rot -125:sc= -0.37 USER MOD Set 1.3: A 546 HIS : no HE2:sc= -2.2 K(o=-6.1,f=-8.8) USER MOD Set 1.4: A 550 HIS : no HE2:sc= -3.57 K(o=-6.1,f=-7.4) USER MOD Single : A 528 HIS : no HD1:sc= -2.9 K(o=-2.9,f=-3.6!) USER MOD Single : A 531 ASN : amide:sc= -0.0275 K(o=-0.027,f=-1.1) USER MOD Single : A 532 ASN :FLIP amide:sc= -1.83 F(o=-2.7!,f=-1.8) USER MOD Single : A 535 LYS NZ :NH3+ -152:sc= 0.981 (180deg=-0.216) 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= -0.0405 USER MOD Single : A 542 GLN : amide:sc= -0.694 X(o=-0.69,f=-0.25) USER MOD Single : A 547 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.438 -6.465 1.321 1.00 0.00 N ATOM 104 CA LEU A 527 -9.819 -6.069 2.581 1.00 0.00 C ATOM 105 C LEU A 527 -9.027 -4.776 2.416 1.00 0.00 C ATOM 106 O LEU A 527 -8.945 -3.963 3.338 1.00 0.00 O ATOM 107 CB LEU A 527 -8.901 -7.180 3.093 1.00 0.00 C ATOM 108 CG LEU A 527 -9.337 -8.611 2.774 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.448 -9.613 3.494 1.00 0.00 C ATOM 110 CD2 LEU A 527 -10.796 -8.821 3.153 1.00 0.00 C ATOM 0 HA LEU A 527 -10.612 -5.898 3.308 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -7.906 -7.023 2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.812 -7.081 4.175 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.234 -8.771 1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -8.773 -10.626 3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.415 -9.479 3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.518 -9.454 4.570 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.089 -9.844 2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.924 -8.642 4.221 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.421 -8.127 2.591 1.00 0.00 H new ATOM 122 N HIS A 528 -8.447 -4.590 1.234 1.00 0.00 N ATOM 123 CA HIS A 528 -7.664 -3.394 0.946 1.00 0.00 C ATOM 124 C HIS A 528 -7.954 -2.880 -0.460 1.00 0.00 C ATOM 125 O HIS A 528 -7.498 -3.455 -1.448 1.00 0.00 O ATOM 126 CB HIS A 528 -6.171 -3.688 1.096 1.00 0.00 C ATOM 127 CG HIS A 528 -5.710 -3.738 2.520 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.142 -2.660 3.166 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.737 -4.745 3.425 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.838 -3.002 4.405 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.190 -4.262 4.588 1.00 0.00 N ATOM 0 H HIS A 528 -8.505 -5.252 0.461 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.949 -2.623 1.662 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -5.947 -4.641 0.617 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.604 -2.923 0.566 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.118 -5.742 3.262 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.380 -2.361 5.143 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.074 -4.790 5.453 1.00 0.00 H new ATOM 139 N GLU A 529 -8.717 -1.794 -0.542 1.00 0.00 N ATOM 140 CA GLU A 529 -9.069 -1.204 -1.829 1.00 0.00 C ATOM 141 C GLU A 529 -8.121 -0.061 -2.181 1.00 0.00 C ATOM 142 O GLU A 529 -7.533 0.567 -1.300 1.00 0.00 O ATOM 143 CB GLU A 529 -10.512 -0.695 -1.803 1.00 0.00 C ATOM 144 CG GLU A 529 -11.018 -0.231 -3.159 1.00 0.00 C ATOM 145 CD GLU A 529 -10.769 1.245 -3.401 1.00 0.00 C ATOM 146 OE1 GLU A 529 -10.384 1.947 -2.443 1.00 0.00 O ATOM 147 OE2 GLU A 529 -10.958 1.697 -4.550 1.00 0.00 O ATOM 0 H GLU A 529 -9.103 -1.306 0.266 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.977 -1.977 -2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.162 -1.489 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.584 0.131 -1.095 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.530 -0.811 -3.942 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -12.087 -0.432 -3.232 1.00 0.00 H new ATOM 154 N CYS A 530 -7.977 0.203 -3.475 1.00 0.00 N ATOM 155 CA CYS A 530 -7.101 1.268 -3.946 1.00 0.00 C ATOM 156 C CYS A 530 -7.881 2.563 -4.151 1.00 0.00 C ATOM 157 O CYS A 530 -8.789 2.628 -4.978 1.00 0.00 O ATOM 158 CB CYS A 530 -6.421 0.857 -5.254 1.00 0.00 C ATOM 159 SG CYS A 530 -5.016 1.916 -5.727 1.00 0.00 S ATOM 0 H CYS A 530 -8.457 -0.307 -4.217 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.339 1.440 -3.186 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.072 -0.171 -5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.160 0.872 -6.055 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.896 1.925 -7.021 1.00 0.00 H new ATOM 164 N ASN A 531 -7.518 3.592 -3.392 1.00 0.00 N ATOM 165 CA ASN A 531 -8.184 4.886 -3.490 1.00 0.00 C ATOM 166 C ASN A 531 -7.605 5.711 -4.636 1.00 0.00 C ATOM 167 O ASN A 531 -7.474 6.930 -4.533 1.00 0.00 O ATOM 168 CB ASN A 531 -8.047 5.654 -2.174 1.00 0.00 C ATOM 169 CG ASN A 531 -8.925 5.084 -1.077 1.00 0.00 C ATOM 170 OD1 ASN A 531 -10.027 4.600 -1.337 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.439 5.138 0.158 1.00 0.00 N ATOM 0 H ASN A 531 -6.767 3.555 -2.703 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.240 4.709 -3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -7.006 5.632 -1.851 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.308 6.700 -2.338 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -8.984 4.769 0.937 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.521 5.548 0.327 1.00 0.00 H new ATOM 178 N ASN A 532 -7.259 5.036 -5.728 1.00 0.00 N ATOM 179 CA ASN A 532 -6.694 5.706 -6.893 1.00 0.00 C ATOM 180 C ASN A 532 -7.382 5.242 -8.174 1.00 0.00 C ATOM 181 O ASN A 532 -7.850 6.057 -8.970 1.00 0.00 O ATOM 182 CB ASN A 532 -5.191 5.437 -6.983 1.00 0.00 C ATOM 183 CG ASN A 532 -4.437 6.579 -7.636 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.438 7.105 -6.937 1.00 0.00 O flip ATOM 185 ND2 ASN A 532 -4.749 6.983 -8.757 1.00 0.00 N flip ATOM 0 H ASN A 532 -7.360 4.026 -5.830 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.859 6.778 -6.780 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.794 5.269 -5.982 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -5.022 4.522 -7.551 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -5.524 6.549 -9.258 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -4.232 7.752 -9.184 1.00 0.00 H new ATOM 192 N CYS A 533 -7.439 3.929 -8.366 1.00 0.00 N ATOM 193 CA CYS A 533 -8.070 3.355 -9.549 1.00 0.00 C ATOM 194 C CYS A 533 -9.375 2.655 -9.184 1.00 0.00 C ATOM 195 O CYS A 533 -10.401 2.854 -9.832 1.00 0.00 O ATOM 196 CB CYS A 533 -7.121 2.366 -10.229 1.00 0.00 C ATOM 197 SG CYS A 533 -6.666 0.939 -9.192 1.00 0.00 S ATOM 0 H CYS A 533 -7.056 3.241 -7.717 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.295 4.167 -10.240 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.588 2.002 -11.144 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.213 2.893 -10.522 1.00 0.00 H new ATOM 0 HG CYS A 533 -5.371 0.863 -9.103 1.00 0.00 H new ATOM 202 N GLY A 534 -9.328 1.833 -8.139 1.00 0.00 N ATOM 203 CA GLY A 534 -10.513 1.116 -7.706 1.00 0.00 C ATOM 204 C GLY A 534 -10.289 -0.382 -7.631 1.00 0.00 C ATOM 205 O GLY A 534 -11.229 -1.165 -7.766 1.00 0.00 O ATOM 0 H GLY A 534 -8.491 1.651 -7.585 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.819 1.484 -6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.332 1.324 -8.395 1.00 0.00 H new ATOM 209 N LYS A 535 -9.040 -0.781 -7.416 1.00 0.00 N ATOM 210 CA LYS A 535 -8.694 -2.195 -7.324 1.00 0.00 C ATOM 211 C LYS A 535 -8.813 -2.691 -5.887 1.00 0.00 C ATOM 212 O LYS A 535 -8.751 -1.906 -4.942 1.00 0.00 O ATOM 213 CB LYS A 535 -7.272 -2.428 -7.840 1.00 0.00 C ATOM 214 CG LYS A 535 -7.202 -2.684 -9.335 1.00 0.00 C ATOM 215 CD LYS A 535 -5.984 -3.516 -9.701 1.00 0.00 C ATOM 216 CE LYS A 535 -6.296 -5.004 -9.672 1.00 0.00 C ATOM 217 NZ LYS A 535 -6.223 -5.559 -8.292 1.00 0.00 N ATOM 0 H LYS A 535 -8.250 -0.145 -7.302 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.394 -2.756 -7.943 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.660 -1.558 -7.600 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.838 -3.278 -7.314 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.106 -3.198 -9.660 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.168 -1.733 -9.867 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.636 -3.236 -10.695 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.172 -3.300 -9.006 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -7.292 -5.174 -10.080 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.594 -5.535 -10.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -5.968 -6.566 -8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -5.502 -5.043 -7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -7.148 -5.456 -7.827 1.00 0.00 H new ATOM 231 N ALA A 536 -8.982 -4.000 -5.730 1.00 0.00 N ATOM 232 CA ALA A 536 -9.106 -4.601 -4.407 1.00 0.00 C ATOM 233 C ALA A 536 -8.045 -5.676 -4.192 1.00 0.00 C ATOM 234 O ALA A 536 -7.773 -6.481 -5.082 1.00 0.00 O ATOM 235 CB ALA A 536 -10.498 -5.186 -4.222 1.00 0.00 C ATOM 0 H ALA A 536 -9.036 -4.664 -6.502 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.951 -3.820 -3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.577 -5.631 -3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -11.241 -4.396 -4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.675 -5.951 -4.978 1.00 0.00 H new ATOM 241 N PHE A 537 -7.449 -5.682 -3.004 1.00 0.00 N ATOM 242 CA PHE A 537 -6.417 -6.657 -2.672 1.00 0.00 C ATOM 243 C PHE A 537 -6.669 -7.269 -1.298 1.00 0.00 C ATOM 244 O PHE A 537 -6.908 -6.557 -0.323 1.00 0.00 O ATOM 245 CB PHE A 537 -5.035 -5.999 -2.704 1.00 0.00 C ATOM 246 CG PHE A 537 -4.742 -5.282 -3.991 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.314 -4.049 -4.258 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.894 -5.841 -4.933 1.00 0.00 C ATOM 249 CE1 PHE A 537 -5.047 -3.387 -5.442 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.623 -5.184 -6.119 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.199 -3.955 -6.373 1.00 0.00 C ATOM 0 H PHE A 537 -7.663 -5.023 -2.256 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.451 -7.453 -3.416 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.959 -5.292 -1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -4.274 -6.762 -2.541 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.976 -3.600 -3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.439 -6.801 -4.739 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.501 -2.427 -5.639 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.962 -5.632 -6.846 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.987 -3.439 -7.298 1.00 0.00 H new ATOM 261 N SER A 538 -6.615 -8.596 -1.229 1.00 0.00 N ATOM 262 CA SER A 538 -6.842 -9.306 0.024 1.00 0.00 C ATOM 263 C SER A 538 -5.560 -9.376 0.849 1.00 0.00 C ATOM 264 O SER A 538 -5.399 -10.258 1.692 1.00 0.00 O ATOM 265 CB SER A 538 -7.362 -10.718 -0.252 1.00 0.00 C ATOM 266 OG SER A 538 -8.200 -11.168 0.798 1.00 0.00 O ATOM 0 H SER A 538 -6.416 -9.200 -2.026 1.00 0.00 H new ATOM 0 HA SER A 538 -7.591 -8.756 0.594 1.00 0.00 H new ATOM 0 HB2 SER A 538 -7.914 -10.728 -1.192 1.00 0.00 H new ATOM 0 HB3 SER A 538 -6.521 -11.402 -0.369 1.00 0.00 H new ATOM 0 HG SER A 538 -8.520 -12.072 0.596 1.00 0.00 H new ATOM 272 N PHE A 539 -4.652 -8.439 0.599 1.00 0.00 N ATOM 273 CA PHE A 539 -3.383 -8.394 1.317 1.00 0.00 C ATOM 274 C PHE A 539 -2.813 -6.978 1.324 1.00 0.00 C ATOM 275 O PHE A 539 -2.313 -6.492 0.310 1.00 0.00 O ATOM 276 CB PHE A 539 -2.378 -9.357 0.681 1.00 0.00 C ATOM 277 CG PHE A 539 -2.440 -10.747 1.247 1.00 0.00 C ATOM 278 CD1 PHE A 539 -3.377 -11.657 0.784 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.560 -11.144 2.241 1.00 0.00 C ATOM 280 CE1 PHE A 539 -3.436 -12.936 1.304 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.614 -12.422 2.765 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.553 -13.319 2.295 1.00 0.00 C ATOM 0 H PHE A 539 -4.771 -7.701 -0.095 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.566 -8.699 2.347 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.559 -9.402 -0.393 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.371 -8.962 0.818 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -4.069 -11.363 0.008 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.823 -10.446 2.611 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -4.172 -13.636 0.936 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.923 -12.718 3.540 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.597 -14.319 2.702 1.00 0.00 H new ATOM 292 N LYS A 540 -2.893 -6.321 2.476 1.00 0.00 N ATOM 293 CA LYS A 540 -2.385 -4.962 2.619 1.00 0.00 C ATOM 294 C LYS A 540 -1.135 -4.756 1.769 1.00 0.00 C ATOM 295 O LYS A 540 -1.091 -3.867 0.919 1.00 0.00 O ATOM 296 CB LYS A 540 -2.072 -4.664 4.087 1.00 0.00 C ATOM 297 CG LYS A 540 -1.596 -3.242 4.331 1.00 0.00 C ATOM 298 CD LYS A 540 -1.706 -2.862 5.798 1.00 0.00 C ATOM 299 CE LYS A 540 -0.551 -3.430 6.609 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.223 -2.573 7.782 1.00 0.00 N ATOM 0 H LYS A 540 -3.305 -6.708 3.325 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.156 -4.274 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -2.965 -4.847 4.685 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.308 -5.359 4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.561 -3.143 4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.187 -2.551 3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.720 -1.776 5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -2.650 -3.230 6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.806 -4.433 6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 540 0.328 -3.525 5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 0.569 -2.994 8.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.045 -1.623 7.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -1.054 -2.503 8.404 1.00 0.00 H new ATOM 314 N SER A 541 -0.122 -5.583 2.005 1.00 0.00 N ATOM 315 CA SER A 541 1.130 -5.490 1.263 1.00 0.00 C ATOM 316 C SER A 541 0.866 -5.391 -0.237 1.00 0.00 C ATOM 317 O SER A 541 1.348 -4.475 -0.902 1.00 0.00 O ATOM 318 CB SER A 541 2.013 -6.704 1.557 1.00 0.00 C ATOM 319 OG SER A 541 1.309 -7.913 1.334 1.00 0.00 O ATOM 0 H SER A 541 -0.144 -6.325 2.704 1.00 0.00 H new ATOM 0 HA SER A 541 1.648 -4.586 1.584 1.00 0.00 H new ATOM 0 HB2 SER A 541 2.900 -6.674 0.924 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.357 -6.665 2.590 1.00 0.00 H new ATOM 0 HG SER A 541 1.896 -8.674 1.527 1.00 0.00 H new ATOM 325 N GLN A 542 0.097 -6.340 -0.760 1.00 0.00 N ATOM 326 CA GLN A 542 -0.231 -6.360 -2.181 1.00 0.00 C ATOM 327 C GLN A 542 -0.674 -4.980 -2.657 1.00 0.00 C ATOM 328 O GLN A 542 -0.063 -4.396 -3.553 1.00 0.00 O ATOM 329 CB GLN A 542 -1.332 -7.385 -2.457 1.00 0.00 C ATOM 330 CG GLN A 542 -0.861 -8.827 -2.350 1.00 0.00 C ATOM 331 CD GLN A 542 -1.771 -9.794 -3.082 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.076 -9.607 -4.260 1.00 0.00 O ATOM 333 NE2 GLN A 542 -2.210 -10.836 -2.386 1.00 0.00 N ATOM 0 H GLN A 542 -0.310 -7.105 -0.222 1.00 0.00 H new ATOM 0 HA GLN A 542 0.666 -6.643 -2.731 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.150 -7.225 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.733 -7.215 -3.456 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.148 -8.907 -2.755 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.806 -9.110 -1.299 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -1.932 -10.952 -1.412 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.825 -11.520 -2.826 1.00 0.00 H new ATOM 342 N LEU A 543 -1.739 -4.465 -2.053 1.00 0.00 N ATOM 343 CA LEU A 543 -2.264 -3.153 -2.415 1.00 0.00 C ATOM 344 C LEU A 543 -1.145 -2.120 -2.490 1.00 0.00 C ATOM 345 O LEU A 543 -1.067 -1.342 -3.441 1.00 0.00 O ATOM 346 CB LEU A 543 -3.319 -2.707 -1.401 1.00 0.00 C ATOM 347 CG LEU A 543 -3.880 -1.297 -1.593 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.716 -1.224 -2.861 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.705 -0.883 -0.384 1.00 0.00 C ATOM 0 H LEU A 543 -2.256 -4.936 -1.310 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.726 -3.233 -3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.148 -3.414 -1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.885 -2.771 -0.403 1.00 0.00 H new ATOM 0 HG LEU A 543 -3.045 -0.604 -1.693 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -5.107 -0.214 -2.981 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -4.096 -1.478 -3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.545 -1.928 -2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.096 0.123 -0.538 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.534 -1.579 -0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.077 -0.896 0.507 1.00 0.00 H new ATOM 361 N ILE A 544 -0.279 -2.119 -1.481 1.00 0.00 N ATOM 362 CA ILE A 544 0.838 -1.184 -1.435 1.00 0.00 C ATOM 363 C ILE A 544 1.763 -1.372 -2.633 1.00 0.00 C ATOM 364 O ILE A 544 2.302 -0.405 -3.171 1.00 0.00 O ATOM 365 CB ILE A 544 1.655 -1.347 -0.139 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.737 -1.259 1.082 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.746 -0.290 -0.065 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.403 -1.694 2.369 1.00 0.00 C ATOM 0 H ILE A 544 -0.330 -2.755 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 544 0.411 -0.181 -1.463 1.00 0.00 H new ATOM 0 HB ILE A 544 2.127 -2.329 -0.145 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.388 -0.232 1.191 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.144 -1.878 0.910 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.315 -0.418 0.856 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.413 -0.395 -0.921 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.293 0.702 -0.077 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.695 -1.606 3.193 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.727 -2.731 2.278 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.267 -1.059 2.564 1.00 0.00 H new ATOM 380 N ILE A 545 1.940 -2.623 -3.046 1.00 0.00 N ATOM 381 CA ILE A 545 2.797 -2.937 -4.182 1.00 0.00 C ATOM 382 C ILE A 545 2.173 -2.461 -5.490 1.00 0.00 C ATOM 383 O ILE A 545 2.874 -2.014 -6.398 1.00 0.00 O ATOM 384 CB ILE A 545 3.072 -4.449 -4.278 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.782 -4.942 -3.015 1.00 0.00 C ATOM 386 CG2 ILE A 545 3.903 -4.759 -5.514 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.793 -6.448 -2.877 1.00 0.00 C ATOM 0 H ILE A 545 1.501 -3.435 -2.611 1.00 0.00 H new ATOM 0 HA ILE A 545 3.739 -2.414 -4.020 1.00 0.00 H new ATOM 0 HB ILE A 545 2.119 -4.971 -4.364 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.809 -4.578 -3.020 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.295 -4.509 -2.141 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.089 -5.832 -5.568 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.363 -4.439 -6.405 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.853 -4.228 -5.456 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.312 -6.726 -1.960 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.768 -6.817 -2.840 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.306 -6.888 -3.732 1.00 0.00 H new ATOM 399 N HIS A 546 0.850 -2.559 -5.578 1.00 0.00 N ATOM 400 CA HIS A 546 0.130 -2.136 -6.774 1.00 0.00 C ATOM 401 C HIS A 546 0.150 -0.617 -6.911 1.00 0.00 C ATOM 402 O HIS A 546 0.475 -0.085 -7.973 1.00 0.00 O ATOM 403 CB HIS A 546 -1.314 -2.637 -6.729 1.00 0.00 C ATOM 404 CG HIS A 546 -2.269 -1.778 -7.499 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.443 -1.882 -8.863 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.107 -0.798 -7.088 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.345 -1.001 -9.258 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.764 -0.331 -8.200 1.00 0.00 N ATOM 0 H HIS A 546 0.255 -2.927 -4.836 1.00 0.00 H new ATOM 0 HA HIS A 546 0.630 -2.568 -7.641 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.350 -3.652 -7.125 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.640 -2.688 -5.690 1.00 0.00 H new ATOM 0 HD1 HIS A 546 -1.952 -2.537 -9.472 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.235 -0.448 -6.074 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.682 -0.854 -10.273 1.00 0.00 H new ATOM 416 N GLN A 547 -0.199 0.075 -5.831 1.00 0.00 N ATOM 417 CA GLN A 547 -0.223 1.533 -5.833 1.00 0.00 C ATOM 418 C GLN A 547 1.052 2.097 -6.451 1.00 0.00 C ATOM 419 O GLN A 547 1.076 3.236 -6.918 1.00 0.00 O ATOM 420 CB GLN A 547 -0.390 2.063 -4.408 1.00 0.00 C ATOM 421 CG GLN A 547 -1.811 1.948 -3.879 1.00 0.00 C ATOM 422 CD GLN A 547 -1.894 2.160 -2.380 1.00 0.00 C ATOM 423 OE1 GLN A 547 -0.879 2.356 -1.712 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.108 2.121 -1.844 1.00 0.00 N ATOM 0 H GLN A 547 -0.469 -0.350 -4.944 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.072 1.857 -6.436 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.281 1.517 -3.745 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.084 3.109 -4.380 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.442 2.681 -4.381 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.208 0.963 -4.125 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -3.922 1.956 -2.436 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.227 2.256 -0.840 1.00 0.00 H new ATOM 433 N ARG A 548 2.110 1.293 -6.451 1.00 0.00 N ATOM 434 CA ARG A 548 3.389 1.713 -7.011 1.00 0.00 C ATOM 435 C ARG A 548 3.209 2.275 -8.418 1.00 0.00 C ATOM 436 O ARG A 548 4.084 2.968 -8.937 1.00 0.00 O ATOM 437 CB ARG A 548 4.367 0.537 -7.041 1.00 0.00 C ATOM 438 CG ARG A 548 4.675 -0.035 -5.667 1.00 0.00 C ATOM 439 CD ARG A 548 5.638 -1.209 -5.755 1.00 0.00 C ATOM 440 NE ARG A 548 7.032 -0.779 -5.695 1.00 0.00 N ATOM 441 CZ ARG A 548 8.042 -1.488 -6.187 1.00 0.00 C ATOM 442 NH1 ARG A 548 7.813 -2.655 -6.774 1.00 0.00 N ATOM 443 NH2 ARG A 548 9.284 -1.030 -6.094 1.00 0.00 N ATOM 0 H ARG A 548 2.107 0.347 -6.069 1.00 0.00 H new ATOM 0 HA ARG A 548 3.795 2.499 -6.374 1.00 0.00 H new ATOM 0 HB2 ARG A 548 3.954 -0.252 -7.669 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.297 0.861 -7.507 1.00 0.00 H new ATOM 0 HG2 ARG A 548 5.105 0.743 -5.036 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.749 -0.357 -5.190 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.438 -1.904 -4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 548 5.465 -1.750 -6.685 1.00 0.00 H new ATOM 0 HE ARG A 548 7.242 0.115 -5.251 1.00 0.00 H new ATOM 0 HH11 ARG A 548 6.860 -3.010 -6.849 1.00 0.00 H new ATOM 0 HH12 ARG A 548 8.590 -3.197 -7.151 1.00 0.00 H new ATOM 0 HH21 ARG A 548 9.464 -0.132 -5.644 1.00 0.00 H new ATOM 0 HH22 ARG A 548 10.058 -1.576 -6.472 1.00 0.00 H new ATOM 457 N ILE A 549 2.069 1.970 -9.030 1.00 0.00 N ATOM 458 CA ILE A 549 1.774 2.445 -10.376 1.00 0.00 C ATOM 459 C ILE A 549 1.249 3.876 -10.351 1.00 0.00 C ATOM 460 O ILE A 549 1.479 4.650 -11.281 1.00 0.00 O ATOM 461 CB ILE A 549 0.742 1.543 -11.078 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.622 1.666 -10.396 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.213 0.096 -11.073 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.744 1.003 -11.165 1.00 0.00 C ATOM 0 H ILE A 549 1.335 1.396 -8.615 1.00 0.00 H new ATOM 0 HA ILE A 549 2.710 2.414 -10.934 1.00 0.00 H new ATOM 0 HB ILE A 549 0.641 1.869 -12.113 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.563 1.224 -9.401 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.858 2.722 -10.262 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.473 -0.529 -11.573 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.165 0.021 -11.598 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.339 -0.242 -10.044 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.681 1.130 -10.623 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.830 1.461 -12.150 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.530 -0.060 -11.276 1.00 0.00 H new ATOM 476 N HIS A 550 0.542 4.222 -9.280 1.00 0.00 N ATOM 477 CA HIS A 550 -0.015 5.562 -9.132 1.00 0.00 C ATOM 478 C HIS A 550 1.007 6.510 -8.509 1.00 0.00 C ATOM 479 O HIS A 550 0.649 7.553 -7.961 1.00 0.00 O ATOM 480 CB HIS A 550 -1.279 5.520 -8.272 1.00 0.00 C ATOM 481 CG HIS A 550 -2.271 4.490 -8.716 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.809 4.462 -9.986 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.822 3.447 -8.052 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.649 3.447 -10.083 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.674 2.814 -8.923 1.00 0.00 N ATOM 0 H HIS A 550 0.341 3.593 -8.502 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.272 5.933 -10.124 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.998 5.320 -7.238 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.754 6.501 -8.290 1.00 0.00 H new ATOM 0 HD1 HIS A 550 -2.592 5.122 -10.733 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.628 3.165 -7.028 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.218 3.180 -10.961 1.00 0.00 H new