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 -40:sc= -1.19 USER MOD Set 1.2: A 533 CYS SG : rot -54:sc= 0.22 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -1.88 K(o=-4.5,f=-8.3!) USER MOD Set 1.4: A 547 GLN : amide:sc= 0 K(o=-4.5,f=-5.5) USER MOD Set 1.5: A 550 HIS : no HD1:sc= -1.63 X(o=-4.5,f=-4.9!) USER MOD Single : A 528 HIS : no HD1:sc= -4.54! C(o=-4.5!,f=-4.1!) USER MOD Single : A 531 ASN : amide:sc= -0.0971 K(o=-0.097,f=-0.85) USER MOD Single : A 532 ASN : amide:sc= -0.0369 X(o=-0.037,f=-0.055) 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+ -142:sc= 0 (180deg=-1.01) USER MOD Single : A 541 SER OG : rot 180:sc= -0.0149 USER MOD Single : A 542 GLN : amide:sc= -1.24 K(o=-1.2,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.700 -6.314 1.150 1.00 0.00 N ATOM 104 CA LEU A 527 -9.990 -5.999 2.385 1.00 0.00 C ATOM 105 C LEU A 527 -9.183 -4.713 2.236 1.00 0.00 C ATOM 106 O LEU A 527 -9.157 -3.877 3.140 1.00 0.00 O ATOM 107 CB LEU A 527 -9.064 -7.154 2.772 1.00 0.00 C ATOM 108 CG LEU A 527 -9.622 -8.562 2.560 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.652 -9.606 3.091 1.00 0.00 C ATOM 110 CD2 LEU A 527 -10.981 -8.703 3.231 1.00 0.00 C ATOM 0 HA LEU A 527 -10.728 -5.853 3.173 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.141 -7.061 2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.799 -7.044 3.824 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.749 -8.725 1.490 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.066 -10.602 2.932 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.701 -9.520 2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.493 -9.446 4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.363 -9.711 3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.879 -8.520 4.301 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.675 -7.979 2.803 1.00 0.00 H new ATOM 122 N HIS A 528 -8.528 -4.561 1.090 1.00 0.00 N ATOM 123 CA HIS A 528 -7.722 -3.375 0.822 1.00 0.00 C ATOM 124 C HIS A 528 -7.986 -2.846 -0.585 1.00 0.00 C ATOM 125 O HIS A 528 -7.493 -3.398 -1.568 1.00 0.00 O ATOM 126 CB HIS A 528 -6.236 -3.694 0.989 1.00 0.00 C ATOM 127 CG HIS A 528 -5.799 -3.781 2.419 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.228 -2.725 3.097 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.854 -4.806 3.300 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.949 -3.097 4.333 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.319 -4.356 4.482 1.00 0.00 N ATOM 0 H HIS A 528 -8.539 -5.244 0.332 1.00 0.00 H new ATOM 0 HA HIS A 528 -8.003 -2.605 1.540 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.018 -4.640 0.493 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.649 -2.927 0.484 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.246 -5.794 3.109 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.496 -2.477 5.092 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.223 -4.905 5.336 1.00 0.00 H new ATOM 139 N GLU A 529 -8.767 -1.774 -0.672 1.00 0.00 N ATOM 140 CA GLU A 529 -9.097 -1.172 -1.958 1.00 0.00 C ATOM 141 C GLU A 529 -8.169 0.000 -2.265 1.00 0.00 C ATOM 142 O GLU A 529 -7.666 0.662 -1.357 1.00 0.00 O ATOM 143 CB GLU A 529 -10.553 -0.700 -1.967 1.00 0.00 C ATOM 144 CG GLU A 529 -11.086 -0.397 -3.357 1.00 0.00 C ATOM 145 CD GLU A 529 -12.251 0.573 -3.337 1.00 0.00 C ATOM 146 OE1 GLU A 529 -13.076 0.491 -2.402 1.00 0.00 O ATOM 147 OE2 GLU A 529 -12.338 1.415 -4.255 1.00 0.00 O ATOM 0 H GLU A 529 -9.183 -1.305 0.133 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.964 -1.930 -2.730 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.177 -1.466 -1.507 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.640 0.195 -1.351 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.284 0.018 -3.967 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.400 -1.326 -3.832 1.00 0.00 H new ATOM 154 N CYS A 530 -7.946 0.249 -3.551 1.00 0.00 N ATOM 155 CA CYS A 530 -7.078 1.339 -3.980 1.00 0.00 C ATOM 156 C CYS A 530 -7.875 2.626 -4.172 1.00 0.00 C ATOM 157 O CYS A 530 -8.780 2.689 -5.004 1.00 0.00 O ATOM 158 CB CYS A 530 -6.364 0.969 -5.281 1.00 0.00 C ATOM 159 SG CYS A 530 -4.934 2.027 -5.672 1.00 0.00 S ATOM 0 H CYS A 530 -8.355 -0.290 -4.315 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.334 1.506 -3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.030 -0.066 -5.217 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.078 1.023 -6.103 1.00 0.00 H new ATOM 0 HG CYS A 530 -5.215 3.262 -5.380 1.00 0.00 H new ATOM 164 N ASN A 531 -7.532 3.649 -3.397 1.00 0.00 N ATOM 165 CA ASN A 531 -8.216 4.935 -3.482 1.00 0.00 C ATOM 166 C ASN A 531 -7.635 5.787 -4.606 1.00 0.00 C ATOM 167 O ASN A 531 -7.544 7.008 -4.490 1.00 0.00 O ATOM 168 CB ASN A 531 -8.106 5.683 -2.151 1.00 0.00 C ATOM 169 CG ASN A 531 -9.169 6.753 -2.001 1.00 0.00 C ATOM 170 OD1 ASN A 531 -10.323 6.557 -2.384 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.785 7.894 -1.440 1.00 0.00 N ATOM 0 H ASN A 531 -6.785 3.613 -2.703 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.267 4.746 -3.700 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -8.191 4.972 -1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -7.120 6.141 -2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -9.457 8.651 -1.312 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.818 8.013 -1.137 1.00 0.00 H new ATOM 178 N ASN A 532 -7.244 5.132 -5.695 1.00 0.00 N ATOM 179 CA ASN A 532 -6.673 5.830 -6.842 1.00 0.00 C ATOM 180 C ASN A 532 -7.344 5.386 -8.138 1.00 0.00 C ATOM 181 O ASN A 532 -7.818 6.212 -8.919 1.00 0.00 O ATOM 182 CB ASN A 532 -5.166 5.574 -6.921 1.00 0.00 C ATOM 183 CG ASN A 532 -4.423 6.708 -7.601 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.563 6.923 -8.804 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.625 7.438 -6.830 1.00 0.00 N ATOM 0 H ASN A 532 -7.312 4.120 -5.807 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.848 6.898 -6.711 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.770 5.435 -5.915 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.985 4.647 -7.465 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -3.098 8.213 -7.231 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -3.540 7.223 -5.836 1.00 0.00 H new ATOM 192 N CYS A 533 -7.380 4.077 -8.361 1.00 0.00 N ATOM 193 CA CYS A 533 -7.993 3.522 -9.562 1.00 0.00 C ATOM 194 C CYS A 533 -9.302 2.812 -9.227 1.00 0.00 C ATOM 195 O CYS A 533 -10.323 3.030 -9.877 1.00 0.00 O ATOM 196 CB CYS A 533 -7.032 2.548 -10.246 1.00 0.00 C ATOM 197 SG CYS A 533 -6.515 1.152 -9.196 1.00 0.00 S ATOM 0 H CYS A 533 -6.992 3.380 -7.725 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.211 4.345 -10.242 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.508 2.156 -11.145 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.145 3.095 -10.567 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.019 1.606 -8.083 1.00 0.00 H new ATOM 202 N GLY A 534 -9.262 1.961 -8.206 1.00 0.00 N ATOM 203 CA GLY A 534 -10.450 1.232 -7.802 1.00 0.00 C ATOM 204 C GLY A 534 -10.226 -0.267 -7.764 1.00 0.00 C ATOM 205 O GLY A 534 -11.114 -1.044 -8.115 1.00 0.00 O ATOM 0 H GLY A 534 -8.429 1.764 -7.652 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.765 1.574 -6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.263 1.457 -8.492 1.00 0.00 H new ATOM 209 N LYS A 535 -9.035 -0.675 -7.339 1.00 0.00 N ATOM 210 CA LYS A 535 -8.695 -2.090 -7.257 1.00 0.00 C ATOM 211 C LYS A 535 -8.815 -2.597 -5.823 1.00 0.00 C ATOM 212 O LYS A 535 -9.131 -1.834 -4.910 1.00 0.00 O ATOM 213 CB LYS A 535 -7.275 -2.326 -7.775 1.00 0.00 C ATOM 214 CG LYS A 535 -7.210 -2.616 -9.264 1.00 0.00 C ATOM 215 CD LYS A 535 -5.934 -3.352 -9.635 1.00 0.00 C ATOM 216 CE LYS A 535 -6.042 -3.999 -11.007 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.890 -4.900 -11.288 1.00 0.00 N ATOM 0 H LYS A 535 -8.289 -0.045 -7.046 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.399 -2.643 -7.879 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.668 -1.447 -7.558 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.833 -3.161 -7.231 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.073 -3.213 -9.557 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.266 -1.680 -9.820 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.095 -2.656 -9.625 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.723 -4.116 -8.887 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.970 -4.567 -11.069 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.091 -3.223 -11.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -5.001 -5.321 -12.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -4.006 -4.354 -11.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -4.858 -5.655 -10.574 1.00 0.00 H new ATOM 231 N ALA A 536 -8.560 -3.887 -5.632 1.00 0.00 N ATOM 232 CA ALA A 536 -8.636 -4.493 -4.309 1.00 0.00 C ATOM 233 C ALA A 536 -7.605 -5.606 -4.155 1.00 0.00 C ATOM 234 O ALA A 536 -7.325 -6.342 -5.101 1.00 0.00 O ATOM 235 CB ALA A 536 -10.036 -5.030 -4.054 1.00 0.00 C ATOM 0 H ALA A 536 -8.299 -4.533 -6.377 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.414 -3.723 -3.571 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.078 -5.480 -3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.755 -4.213 -4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.279 -5.782 -4.804 1.00 0.00 H new ATOM 241 N PHE A 537 -7.041 -5.723 -2.957 1.00 0.00 N ATOM 242 CA PHE A 537 -6.040 -6.746 -2.680 1.00 0.00 C ATOM 243 C PHE A 537 -6.225 -7.323 -1.279 1.00 0.00 C ATOM 244 O PHE A 537 -5.891 -6.682 -0.283 1.00 0.00 O ATOM 245 CB PHE A 537 -4.632 -6.163 -2.821 1.00 0.00 C ATOM 246 CG PHE A 537 -4.418 -5.418 -4.108 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.013 -4.184 -4.317 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.622 -5.952 -5.109 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.818 -3.498 -5.501 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.424 -5.270 -6.294 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.022 -4.041 -6.490 1.00 0.00 C ATOM 0 H PHE A 537 -7.260 -5.122 -2.163 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.168 -7.550 -3.405 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.440 -5.490 -1.985 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.904 -6.971 -2.753 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.636 -3.754 -3.547 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.151 -6.913 -4.961 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.288 -2.538 -5.653 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.802 -5.698 -7.066 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.867 -3.505 -7.415 1.00 0.00 H new ATOM 261 N SER A 538 -6.759 -8.538 -1.213 1.00 0.00 N ATOM 262 CA SER A 538 -6.994 -9.201 0.065 1.00 0.00 C ATOM 263 C SER A 538 -5.863 -8.906 1.046 1.00 0.00 C ATOM 264 O SER A 538 -6.089 -8.767 2.248 1.00 0.00 O ATOM 265 CB SER A 538 -7.126 -10.712 -0.138 1.00 0.00 C ATOM 266 OG SER A 538 -8.193 -11.017 -1.020 1.00 0.00 O ATOM 0 H SER A 538 -7.037 -9.083 -2.029 1.00 0.00 H new ATOM 0 HA SER A 538 -7.924 -8.814 0.482 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.194 -11.111 -0.538 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.294 -11.198 0.823 1.00 0.00 H new ATOM 0 HG SER A 538 -8.255 -11.988 -1.135 1.00 0.00 H new ATOM 272 N PHE A 539 -4.645 -8.810 0.523 1.00 0.00 N ATOM 273 CA PHE A 539 -3.477 -8.532 1.351 1.00 0.00 C ATOM 274 C PHE A 539 -3.136 -7.045 1.328 1.00 0.00 C ATOM 275 O PHE A 539 -3.251 -6.385 0.294 1.00 0.00 O ATOM 276 CB PHE A 539 -2.277 -9.350 0.870 1.00 0.00 C ATOM 277 CG PHE A 539 -2.165 -10.695 1.530 1.00 0.00 C ATOM 278 CD1 PHE A 539 -2.934 -11.762 1.093 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.292 -10.892 2.587 1.00 0.00 C ATOM 280 CE1 PHE A 539 -2.833 -13.000 1.699 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.186 -12.128 3.197 1.00 0.00 C ATOM 282 CZ PHE A 539 -1.957 -13.183 2.752 1.00 0.00 C ATOM 0 H PHE A 539 -4.441 -8.921 -0.470 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.714 -8.817 2.376 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.351 -9.488 -0.209 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.364 -8.785 1.057 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -3.620 -11.625 0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.687 -10.070 2.939 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -3.438 -13.824 1.350 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.501 -12.268 4.020 1.00 0.00 H new ATOM 0 HZ PHE A 539 -1.876 -14.150 3.226 1.00 0.00 H new ATOM 292 N LYS A 540 -2.715 -6.522 2.475 1.00 0.00 N ATOM 293 CA LYS A 540 -2.355 -5.114 2.588 1.00 0.00 C ATOM 294 C LYS A 540 -1.075 -4.815 1.814 1.00 0.00 C ATOM 295 O LYS A 540 -1.030 -3.889 1.004 1.00 0.00 O ATOM 296 CB LYS A 540 -2.176 -4.729 4.058 1.00 0.00 C ATOM 297 CG LYS A 540 -1.824 -3.266 4.265 1.00 0.00 C ATOM 298 CD LYS A 540 -1.536 -2.963 5.726 1.00 0.00 C ATOM 299 CE LYS A 540 -1.485 -1.465 5.985 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.153 -0.889 5.651 1.00 0.00 N ATOM 0 H LYS A 540 -2.615 -7.053 3.340 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.164 -4.523 2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.096 -4.953 4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.392 -5.348 4.494 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.953 -3.011 3.661 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.646 -2.640 3.918 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -2.306 -3.415 6.351 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -0.586 -3.415 6.012 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -2.254 -0.968 5.394 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -1.713 -1.270 7.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 0.094 -0.159 6.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.565 -1.641 5.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -0.187 -0.464 4.702 1.00 0.00 H new ATOM 314 N SER A 541 -0.037 -5.606 2.067 1.00 0.00 N ATOM 315 CA SER A 541 1.244 -5.425 1.395 1.00 0.00 C ATOM 316 C SER A 541 1.061 -5.375 -0.119 1.00 0.00 C ATOM 317 O SER A 541 1.595 -4.492 -0.790 1.00 0.00 O ATOM 318 CB SER A 541 2.204 -6.557 1.767 1.00 0.00 C ATOM 319 OG SER A 541 1.641 -7.822 1.466 1.00 0.00 O ATOM 0 H SER A 541 -0.058 -6.379 2.733 1.00 0.00 H new ATOM 0 HA SER A 541 1.668 -4.476 1.724 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.142 -6.435 1.226 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.440 -6.504 2.830 1.00 0.00 H new ATOM 0 HG SER A 541 2.274 -8.529 1.711 1.00 0.00 H new ATOM 325 N GLN A 542 0.303 -6.328 -0.649 1.00 0.00 N ATOM 326 CA GLN A 542 0.050 -6.394 -2.084 1.00 0.00 C ATOM 327 C GLN A 542 -0.438 -5.049 -2.612 1.00 0.00 C ATOM 328 O GLN A 542 0.183 -4.455 -3.496 1.00 0.00 O ATOM 329 CB GLN A 542 -0.982 -7.480 -2.392 1.00 0.00 C ATOM 330 CG GLN A 542 -0.514 -8.882 -2.036 1.00 0.00 C ATOM 331 CD GLN A 542 -1.337 -9.961 -2.712 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.419 -10.317 -2.244 1.00 0.00 O ATOM 333 NE2 GLN A 542 -0.828 -10.489 -3.819 1.00 0.00 N ATOM 0 H GLN A 542 -0.147 -7.066 -0.107 1.00 0.00 H new ATOM 0 HA GLN A 542 0.987 -6.642 -2.582 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.900 -7.263 -1.846 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.227 -7.446 -3.454 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.532 -8.995 -2.322 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.565 -9.015 -0.955 1.00 0.00 H new ATOM 0 HE21 GLN A 542 0.072 -10.164 -4.172 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.337 -11.219 -4.317 1.00 0.00 H new ATOM 342 N LEU A 543 -1.551 -4.573 -2.067 1.00 0.00 N ATOM 343 CA LEU A 543 -2.123 -3.297 -2.484 1.00 0.00 C ATOM 344 C LEU A 543 -1.042 -2.227 -2.598 1.00 0.00 C ATOM 345 O LEU A 543 -0.965 -1.513 -3.598 1.00 0.00 O ATOM 346 CB LEU A 543 -3.197 -2.848 -1.492 1.00 0.00 C ATOM 347 CG LEU A 543 -3.664 -1.398 -1.618 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.447 -1.199 -2.906 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.505 -1.002 -0.413 1.00 0.00 C ATOM 0 H LEU A 543 -2.076 -5.051 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.578 -3.435 -3.465 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.064 -3.499 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.816 -2.999 -0.482 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.785 -0.755 -1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.771 -0.161 -2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.813 -1.441 -3.759 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.320 -1.852 -2.906 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.829 0.033 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.379 -1.651 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -3.911 -1.105 0.495 1.00 0.00 H new ATOM 361 N ILE A 544 -0.208 -2.124 -1.569 1.00 0.00 N ATOM 362 CA ILE A 544 0.871 -1.144 -1.555 1.00 0.00 C ATOM 363 C ILE A 544 1.776 -1.306 -2.772 1.00 0.00 C ATOM 364 O ILE A 544 2.188 -0.322 -3.387 1.00 0.00 O ATOM 365 CB ILE A 544 1.723 -1.262 -0.277 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.835 -1.162 0.964 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.796 -0.184 -0.255 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.534 -1.571 2.242 1.00 0.00 C ATOM 0 H ILE A 544 -0.259 -2.707 -0.734 1.00 0.00 H new ATOM 0 HA ILE A 544 0.403 -0.160 -1.580 1.00 0.00 H new ATOM 0 HB ILE A 544 2.213 -2.236 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.481 -0.136 1.066 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.044 -1.791 0.823 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.390 -0.280 0.654 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.443 -0.297 -1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.325 0.799 -0.278 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.844 -1.475 3.081 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.864 -2.607 2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.397 -0.927 2.407 1.00 0.00 H new ATOM 380 N ILE A 545 2.079 -2.554 -3.115 1.00 0.00 N ATOM 381 CA ILE A 545 2.933 -2.844 -4.261 1.00 0.00 C ATOM 382 C ILE A 545 2.298 -2.354 -5.558 1.00 0.00 C ATOM 383 O ILE A 545 2.989 -1.877 -6.458 1.00 0.00 O ATOM 384 CB ILE A 545 3.219 -4.353 -4.381 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.897 -4.868 -3.110 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.086 -4.632 -5.600 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.964 -6.377 -3.029 1.00 0.00 C ATOM 0 H ILE A 545 1.746 -3.379 -2.617 1.00 0.00 H new ATOM 0 HA ILE A 545 3.872 -2.316 -4.097 1.00 0.00 H new ATOM 0 HB ILE A 545 2.272 -4.879 -4.504 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.908 -4.464 -3.058 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.358 -4.489 -2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.280 -5.702 -5.672 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.569 -4.296 -6.499 1.00 0.00 H new ATOM 0 HG23 ILE A 545 5.031 -4.098 -5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.457 -6.670 -2.102 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.954 -6.788 -3.048 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.529 -6.762 -3.878 1.00 0.00 H new ATOM 399 N HIS A 546 0.977 -2.473 -5.645 1.00 0.00 N ATOM 400 CA HIS A 546 0.248 -2.039 -6.832 1.00 0.00 C ATOM 401 C HIS A 546 0.201 -0.516 -6.914 1.00 0.00 C ATOM 402 O HIS A 546 0.543 0.069 -7.942 1.00 0.00 O ATOM 403 CB HIS A 546 -1.173 -2.604 -6.818 1.00 0.00 C ATOM 404 CG HIS A 546 -2.159 -1.764 -7.569 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.254 -1.764 -8.945 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.099 -0.895 -7.129 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.208 -0.930 -9.318 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.737 -0.390 -8.235 1.00 0.00 N ATOM 0 H HIS A 546 0.390 -2.866 -4.909 1.00 0.00 H new ATOM 0 HA HIS A 546 0.773 -2.417 -7.709 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.161 -3.606 -7.247 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.505 -2.703 -5.785 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.308 -0.645 -6.099 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.505 -0.725 -10.336 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.496 0.291 -8.222 1.00 0.00 H new ATOM 416 N GLN A 547 -0.225 0.118 -5.827 1.00 0.00 N ATOM 417 CA GLN A 547 -0.317 1.572 -5.778 1.00 0.00 C ATOM 418 C GLN A 547 0.959 2.217 -6.309 1.00 0.00 C ATOM 419 O GLN A 547 0.955 3.376 -6.723 1.00 0.00 O ATOM 420 CB GLN A 547 -0.581 2.040 -4.346 1.00 0.00 C ATOM 421 CG GLN A 547 -2.038 1.925 -3.927 1.00 0.00 C ATOM 422 CD GLN A 547 -2.253 2.259 -2.464 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.298 2.375 -1.695 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.512 2.415 -2.071 1.00 0.00 N ATOM 0 H GLN A 547 -0.512 -0.352 -4.968 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.149 1.879 -6.412 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.032 1.453 -3.662 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.264 3.078 -4.248 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.642 2.593 -4.541 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.388 0.911 -4.119 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.273 2.310 -2.742 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.718 2.640 -1.098 1.00 0.00 H new ATOM 433 N ARG A 548 2.050 1.458 -6.292 1.00 0.00 N ATOM 434 CA ARG A 548 3.334 1.956 -6.771 1.00 0.00 C ATOM 435 C ARG A 548 3.208 2.516 -8.184 1.00 0.00 C ATOM 436 O ARG A 548 3.904 3.463 -8.552 1.00 0.00 O ATOM 437 CB ARG A 548 4.380 0.840 -6.744 1.00 0.00 C ATOM 438 CG ARG A 548 4.696 0.335 -5.346 1.00 0.00 C ATOM 439 CD ARG A 548 6.127 -0.169 -5.245 1.00 0.00 C ATOM 440 NE ARG A 548 6.597 -0.212 -3.863 1.00 0.00 N ATOM 441 CZ ARG A 548 7.879 -0.158 -3.520 1.00 0.00 C ATOM 442 NH1 ARG A 548 8.815 -0.059 -4.455 1.00 0.00 N ATOM 443 NH2 ARG A 548 8.228 -0.202 -2.241 1.00 0.00 N ATOM 0 H ARG A 548 2.070 0.497 -5.952 1.00 0.00 H new ATOM 0 HA ARG A 548 3.653 2.760 -6.108 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.026 0.007 -7.351 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.298 1.203 -7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.540 1.137 -4.625 1.00 0.00 H new ATOM 0 HG3 ARG A 548 4.007 -0.468 -5.084 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.192 -1.166 -5.681 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.781 0.478 -5.830 1.00 0.00 H new ATOM 0 HE ARG A 548 5.902 -0.288 -3.120 1.00 0.00 H new ATOM 0 HH11 ARG A 548 8.551 -0.024 -5.440 1.00 0.00 H new ATOM 0 HH12 ARG A 548 9.799 -0.018 -4.189 1.00 0.00 H new ATOM 0 HH21 ARG A 548 7.511 -0.277 -1.519 1.00 0.00 H new ATOM 0 HH22 ARG A 548 9.213 -0.160 -1.979 1.00 0.00 H new ATOM 457 N ILE A 549 2.317 1.923 -8.972 1.00 0.00 N ATOM 458 CA ILE A 549 2.100 2.363 -10.345 1.00 0.00 C ATOM 459 C ILE A 549 1.617 3.809 -10.389 1.00 0.00 C ATOM 460 O ILE A 549 1.934 4.552 -11.318 1.00 0.00 O ATOM 461 CB ILE A 549 1.074 1.469 -11.067 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.329 1.709 -10.504 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.461 0.004 -10.933 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.424 1.042 -11.307 1.00 0.00 C ATOM 0 H ILE A 549 1.734 1.137 -8.683 1.00 0.00 H new ATOM 0 HA ILE A 549 3.060 2.287 -10.856 1.00 0.00 H new ATOM 0 HB ILE A 549 1.070 1.728 -12.126 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.368 1.343 -9.478 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.518 2.782 -10.467 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.726 -0.615 -11.448 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.444 -0.155 -11.376 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.490 -0.270 -9.878 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.391 1.254 -10.851 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.412 1.426 -12.327 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.259 -0.035 -11.323 1.00 0.00 H new ATOM 476 N HIS A 550 0.851 4.203 -9.377 1.00 0.00 N ATOM 477 CA HIS A 550 0.326 5.561 -9.298 1.00 0.00 C ATOM 478 C HIS A 550 1.414 6.540 -8.867 1.00 0.00 C ATOM 479 O HIS A 550 1.787 7.442 -9.618 1.00 0.00 O ATOM 480 CB HIS A 550 -0.848 5.622 -8.320 1.00 0.00 C ATOM 481 CG HIS A 550 -1.969 4.694 -8.672 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.610 4.718 -9.893 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.563 3.711 -7.956 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.551 3.790 -9.912 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.543 3.165 -8.749 1.00 0.00 N ATOM 0 H HIS A 550 0.580 3.601 -8.600 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.023 5.847 -10.290 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.489 5.382 -7.319 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.229 6.643 -8.286 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.313 3.412 -6.949 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.214 3.579 -10.738 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.164 2.401 -8.483 1.00 0.00 H new