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= -0.871 USER MOD Set 1.2: A 533 CYS SG : rot -52:sc= -0.117 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -4.57! K(o=-6.3!,f=-8.3) USER MOD Set 1.4: A 550 HIS : no HD1:sc= -0.776 K(o=-6.3,f=-7.2) USER MOD Single : A 528 HIS : no HD1:sc= -2.55! K(o=-2.5!,f=-1.8) USER MOD Single : A 531 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 532 ASN : amide:sc= 0 X(o=0,f=-0.14) 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+ 163:sc= 0 (180deg=-0.159) USER MOD Single : A 541 SER OG : rot 180:sc= -0.0636 USER MOD Single : A 542 GLN : amide:sc= -0.0726 X(o=-0.073,f=-0.27) USER MOD Single : A 547 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.488 -6.421 1.422 1.00 0.00 N ATOM 104 CA LEU A 527 -9.729 -6.070 2.617 1.00 0.00 C ATOM 105 C LEU A 527 -8.982 -4.754 2.421 1.00 0.00 C ATOM 106 O LEU A 527 -8.960 -3.902 3.310 1.00 0.00 O ATOM 107 CB LEU A 527 -8.740 -7.184 2.963 1.00 0.00 C ATOM 108 CG LEU A 527 -9.245 -8.614 2.766 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.232 -9.616 3.297 1.00 0.00 C ATOM 110 CD2 LEU A 527 -10.593 -8.803 3.447 1.00 0.00 C ATOM 0 HA LEU A 527 -10.432 -5.948 3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -7.845 -7.049 2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.440 -7.066 4.004 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.373 -8.789 1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -8.609 -10.628 3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.289 -9.498 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.071 -9.442 4.361 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -10.937 -9.826 3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.492 -8.608 4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.317 -8.110 3.019 1.00 0.00 H new ATOM 122 N HIS A 528 -8.373 -4.594 1.251 1.00 0.00 N ATOM 123 CA HIS A 528 -7.627 -3.381 0.936 1.00 0.00 C ATOM 124 C HIS A 528 -7.923 -2.914 -0.486 1.00 0.00 C ATOM 125 O HIS A 528 -7.470 -3.522 -1.455 1.00 0.00 O ATOM 126 CB HIS A 528 -6.127 -3.621 1.105 1.00 0.00 C ATOM 127 CG HIS A 528 -5.674 -3.605 2.533 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.185 -2.475 3.154 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.641 -4.588 3.462 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.868 -2.765 4.404 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.136 -4.041 4.616 1.00 0.00 N ATOM 0 H HIS A 528 -8.381 -5.289 0.505 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.942 -2.600 1.628 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -5.869 -4.583 0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.581 -2.858 0.551 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -5.954 -5.612 3.322 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.459 -2.076 5.129 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -4.991 -4.539 5.494 1.00 0.00 H new ATOM 139 N GLU A 529 -8.687 -1.832 -0.602 1.00 0.00 N ATOM 140 CA GLU A 529 -9.043 -1.286 -1.906 1.00 0.00 C ATOM 141 C GLU A 529 -8.155 -0.096 -2.259 1.00 0.00 C ATOM 142 O GLU A 529 -7.685 0.625 -1.379 1.00 0.00 O ATOM 143 CB GLU A 529 -10.513 -0.861 -1.921 1.00 0.00 C ATOM 144 CG GLU A 529 -11.083 -0.688 -3.319 1.00 0.00 C ATOM 145 CD GLU A 529 -12.416 0.034 -3.321 1.00 0.00 C ATOM 146 OE1 GLU A 529 -13.167 -0.102 -2.332 1.00 0.00 O ATOM 147 OE2 GLU A 529 -12.709 0.736 -4.311 1.00 0.00 O ATOM 0 H GLU A 529 -9.071 -1.317 0.190 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.889 -2.066 -2.652 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.103 -1.606 -1.387 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.617 0.078 -1.377 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.372 -0.132 -3.931 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.204 -1.668 -3.782 1.00 0.00 H new ATOM 154 N CYS A 530 -7.930 0.102 -3.553 1.00 0.00 N ATOM 155 CA CYS A 530 -7.098 1.203 -4.025 1.00 0.00 C ATOM 156 C CYS A 530 -7.915 2.485 -4.157 1.00 0.00 C ATOM 157 O CYS A 530 -8.904 2.530 -4.888 1.00 0.00 O ATOM 158 CB CYS A 530 -6.463 0.849 -5.371 1.00 0.00 C ATOM 159 SG CYS A 530 -5.047 1.902 -5.825 1.00 0.00 S ATOM 0 H CYS A 530 -8.312 -0.486 -4.294 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.309 1.370 -3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.135 -0.190 -5.344 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.222 0.924 -6.150 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.972 2.907 -5.004 1.00 0.00 H new ATOM 164 N ASN A 531 -7.494 3.524 -3.444 1.00 0.00 N ATOM 165 CA ASN A 531 -8.187 4.807 -3.481 1.00 0.00 C ATOM 166 C ASN A 531 -7.658 5.678 -4.616 1.00 0.00 C ATOM 167 O ASN A 531 -7.615 6.903 -4.504 1.00 0.00 O ATOM 168 CB ASN A 531 -8.025 5.536 -2.145 1.00 0.00 C ATOM 169 CG ASN A 531 -8.399 4.665 -0.962 1.00 0.00 C ATOM 170 OD1 ASN A 531 -7.641 3.779 -0.565 1.00 0.00 O ATOM 171 ND2 ASN A 531 -9.572 4.913 -0.392 1.00 0.00 N ATOM 0 H ASN A 531 -6.677 3.503 -2.834 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.246 4.616 -3.657 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -6.992 5.866 -2.037 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.647 6.431 -2.145 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -9.877 4.359 0.408 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -10.168 5.657 -0.754 1.00 0.00 H new ATOM 178 N ASN A 532 -7.257 5.038 -5.709 1.00 0.00 N ATOM 179 CA ASN A 532 -6.731 5.754 -6.865 1.00 0.00 C ATOM 180 C ASN A 532 -7.455 5.334 -8.141 1.00 0.00 C ATOM 181 O ASN A 532 -7.989 6.171 -8.869 1.00 0.00 O ATOM 182 CB ASN A 532 -5.229 5.498 -7.010 1.00 0.00 C ATOM 183 CG ASN A 532 -4.394 6.514 -6.254 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.546 7.721 -6.441 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.506 6.028 -5.396 1.00 0.00 N ATOM 0 H ASN A 532 -7.286 4.024 -5.819 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.898 6.820 -6.707 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.997 4.497 -6.645 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.959 5.523 -8.066 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.915 6.663 -4.859 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -3.414 5.020 -5.273 1.00 0.00 H new ATOM 192 N CYS A 533 -7.469 4.032 -8.405 1.00 0.00 N ATOM 193 CA CYS A 533 -8.127 3.499 -9.592 1.00 0.00 C ATOM 194 C CYS A 533 -9.436 2.807 -9.224 1.00 0.00 C ATOM 195 O CYS A 533 -10.469 3.034 -9.852 1.00 0.00 O ATOM 196 CB CYS A 533 -7.204 2.516 -10.315 1.00 0.00 C ATOM 197 SG CYS A 533 -6.700 1.088 -9.303 1.00 0.00 S ATOM 0 H CYS A 533 -7.032 3.326 -7.813 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.351 4.333 -10.257 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.708 2.153 -11.211 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.311 3.048 -10.644 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.211 1.507 -8.174 1.00 0.00 H new ATOM 202 N GLY A 534 -9.384 1.960 -8.199 1.00 0.00 N ATOM 203 CA GLY A 534 -10.572 1.248 -7.765 1.00 0.00 C ATOM 204 C GLY A 534 -10.359 -0.252 -7.707 1.00 0.00 C ATOM 205 O GLY A 534 -11.298 -1.027 -7.891 1.00 0.00 O ATOM 0 H GLY A 534 -8.541 1.755 -7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.868 1.608 -6.780 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.394 1.469 -8.446 1.00 0.00 H new ATOM 209 N LYS A 535 -9.122 -0.663 -7.453 1.00 0.00 N ATOM 210 CA LYS A 535 -8.788 -2.080 -7.373 1.00 0.00 C ATOM 211 C LYS A 535 -8.978 -2.604 -5.953 1.00 0.00 C ATOM 212 O LYS A 535 -9.251 -1.837 -5.030 1.00 0.00 O ATOM 213 CB LYS A 535 -7.344 -2.311 -7.824 1.00 0.00 C ATOM 214 CG LYS A 535 -7.207 -2.580 -9.312 1.00 0.00 C ATOM 215 CD LYS A 535 -5.939 -3.357 -9.624 1.00 0.00 C ATOM 216 CE LYS A 535 -5.934 -3.864 -11.058 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.957 -4.971 -11.252 1.00 0.00 N ATOM 0 H LYS A 535 -8.333 -0.035 -7.299 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.461 -2.624 -8.036 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.747 -1.436 -7.565 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.930 -3.154 -7.271 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.074 -3.140 -9.663 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.198 -1.634 -9.854 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.071 -2.719 -9.460 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.850 -4.200 -8.939 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.933 -4.210 -11.324 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.691 -3.043 -11.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.984 -5.288 -12.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -4.000 -4.634 -11.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -5.203 -5.765 -10.627 1.00 0.00 H new ATOM 231 N ALA A 536 -8.830 -3.914 -5.785 1.00 0.00 N ATOM 232 CA ALA A 536 -8.983 -4.539 -4.477 1.00 0.00 C ATOM 233 C ALA A 536 -7.909 -5.597 -4.246 1.00 0.00 C ATOM 234 O ALA A 536 -7.523 -6.317 -5.167 1.00 0.00 O ATOM 235 CB ALA A 536 -10.368 -5.153 -4.344 1.00 0.00 C ATOM 0 H ALA A 536 -8.604 -4.563 -6.539 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.866 -3.767 -3.717 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.468 -5.616 -3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -11.123 -4.375 -4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.507 -5.908 -5.117 1.00 0.00 H new ATOM 241 N PHE A 537 -7.428 -5.685 -3.010 1.00 0.00 N ATOM 242 CA PHE A 537 -6.396 -6.653 -2.658 1.00 0.00 C ATOM 243 C PHE A 537 -6.636 -7.219 -1.261 1.00 0.00 C ATOM 244 O PHE A 537 -6.899 -6.476 -0.316 1.00 0.00 O ATOM 245 CB PHE A 537 -5.012 -6.005 -2.728 1.00 0.00 C ATOM 246 CG PHE A 537 -4.747 -5.297 -4.026 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.273 -4.038 -4.265 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.970 -5.891 -5.007 1.00 0.00 C ATOM 249 CE1 PHE A 537 -5.031 -3.386 -5.459 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.723 -5.244 -6.203 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.254 -3.989 -6.429 1.00 0.00 C ATOM 0 H PHE A 537 -7.737 -5.097 -2.235 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.441 -7.472 -3.376 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.911 -5.294 -1.908 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -4.252 -6.772 -2.580 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.879 -3.561 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.552 -6.872 -4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.449 -2.406 -5.634 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -3.116 -5.719 -6.960 1.00 0.00 H new ATOM 0 HZ PHE A 537 -4.062 -3.480 -7.362 1.00 0.00 H new ATOM 261 N SER A 538 -6.542 -8.540 -1.140 1.00 0.00 N ATOM 262 CA SER A 538 -6.753 -9.206 0.139 1.00 0.00 C ATOM 263 C SER A 538 -5.460 -9.251 0.948 1.00 0.00 C ATOM 264 O SER A 538 -5.291 -10.098 1.825 1.00 0.00 O ATOM 265 CB SER A 538 -7.278 -10.626 -0.082 1.00 0.00 C ATOM 266 OG SER A 538 -8.589 -10.607 -0.620 1.00 0.00 O ATOM 0 H SER A 538 -6.321 -9.169 -1.912 1.00 0.00 H new ATOM 0 HA SER A 538 -7.493 -8.635 0.700 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.612 -11.162 -0.758 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.277 -11.169 0.863 1.00 0.00 H new ATOM 0 HG SER A 538 -8.901 -11.526 -0.754 1.00 0.00 H new ATOM 272 N PHE A 539 -4.549 -8.332 0.646 1.00 0.00 N ATOM 273 CA PHE A 539 -3.269 -8.265 1.343 1.00 0.00 C ATOM 274 C PHE A 539 -2.726 -6.839 1.347 1.00 0.00 C ATOM 275 O PHE A 539 -2.338 -6.307 0.306 1.00 0.00 O ATOM 276 CB PHE A 539 -2.258 -9.207 0.687 1.00 0.00 C ATOM 277 CG PHE A 539 -2.263 -10.592 1.269 1.00 0.00 C ATOM 278 CD1 PHE A 539 -1.696 -10.839 2.508 1.00 0.00 C ATOM 279 CD2 PHE A 539 -2.836 -11.646 0.576 1.00 0.00 C ATOM 280 CE1 PHE A 539 -1.700 -12.113 3.047 1.00 0.00 C ATOM 281 CE2 PHE A 539 -2.844 -12.921 1.109 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.274 -13.155 2.346 1.00 0.00 C ATOM 0 H PHE A 539 -4.673 -7.623 -0.077 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.428 -8.577 2.375 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.471 -9.269 -0.380 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.259 -8.783 0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -1.245 -10.027 3.060 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -3.282 -11.469 -0.392 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -1.255 -12.292 4.015 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -3.295 -13.734 0.559 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.277 -14.151 2.764 1.00 0.00 H new ATOM 292 N LYS A 540 -2.700 -6.225 2.525 1.00 0.00 N ATOM 293 CA LYS A 540 -2.204 -4.862 2.667 1.00 0.00 C ATOM 294 C LYS A 540 -0.971 -4.638 1.797 1.00 0.00 C ATOM 295 O LYS A 540 -0.938 -3.723 0.974 1.00 0.00 O ATOM 296 CB LYS A 540 -1.868 -4.569 4.131 1.00 0.00 C ATOM 297 CG LYS A 540 -1.661 -3.094 4.425 1.00 0.00 C ATOM 298 CD LYS A 540 -1.422 -2.848 5.905 1.00 0.00 C ATOM 299 CE LYS A 540 -0.040 -3.319 6.332 1.00 0.00 C ATOM 300 NZ LYS A 540 1.028 -2.380 5.891 1.00 0.00 N ATOM 0 H LYS A 540 -3.017 -6.651 3.396 1.00 0.00 H new ATOM 0 HA LYS A 540 -2.988 -4.181 2.337 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -2.672 -4.947 4.762 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -0.965 -5.115 4.404 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.811 -2.724 3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.535 -2.531 4.098 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.528 -1.785 6.120 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -2.181 -3.368 6.489 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.010 -3.419 7.417 1.00 0.00 H new ATOM 0 HE3 LYS A 540 0.151 -4.308 5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 1.898 -2.566 6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 1.213 -2.516 4.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 0.720 -1.401 6.059 1.00 0.00 H new ATOM 314 N SER A 541 0.040 -5.480 1.983 1.00 0.00 N ATOM 315 CA SER A 541 1.276 -5.372 1.217 1.00 0.00 C ATOM 316 C SER A 541 0.985 -5.331 -0.280 1.00 0.00 C ATOM 317 O SER A 541 1.458 -4.445 -0.991 1.00 0.00 O ATOM 318 CB SER A 541 2.203 -6.547 1.535 1.00 0.00 C ATOM 319 OG SER A 541 1.558 -7.786 1.293 1.00 0.00 O ATOM 0 H SER A 541 0.028 -6.245 2.658 1.00 0.00 H new ATOM 0 HA SER A 541 1.769 -4.442 1.500 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.105 -6.478 0.926 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.517 -6.495 2.577 1.00 0.00 H new ATOM 0 HG SER A 541 2.172 -8.521 1.502 1.00 0.00 H new ATOM 325 N GLN A 542 0.202 -6.297 -0.752 1.00 0.00 N ATOM 326 CA GLN A 542 -0.152 -6.372 -2.164 1.00 0.00 C ATOM 327 C GLN A 542 -0.634 -5.019 -2.677 1.00 0.00 C ATOM 328 O GLN A 542 -0.091 -4.480 -3.643 1.00 0.00 O ATOM 329 CB GLN A 542 -1.234 -7.430 -2.385 1.00 0.00 C ATOM 330 CG GLN A 542 -0.727 -8.857 -2.252 1.00 0.00 C ATOM 331 CD GLN A 542 -1.621 -9.862 -2.951 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.847 -9.757 -2.903 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.012 -10.843 -3.605 1.00 0.00 N ATOM 0 H GLN A 542 -0.199 -7.038 -0.177 1.00 0.00 H new ATOM 0 HA GLN A 542 0.741 -6.654 -2.722 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.038 -7.271 -1.667 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.663 -7.297 -3.378 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.279 -8.921 -2.667 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.653 -9.115 -1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 542 0.007 -10.891 -3.619 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.563 -11.549 -4.094 1.00 0.00 H new ATOM 342 N LEU A 543 -1.656 -4.476 -2.026 1.00 0.00 N ATOM 343 CA LEU A 543 -2.212 -3.185 -2.416 1.00 0.00 C ATOM 344 C LEU A 543 -1.110 -2.141 -2.569 1.00 0.00 C ATOM 345 O LEU A 543 -1.075 -1.402 -3.554 1.00 0.00 O ATOM 346 CB LEU A 543 -3.236 -2.714 -1.381 1.00 0.00 C ATOM 347 CG LEU A 543 -3.773 -1.295 -1.566 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.606 -1.200 -2.835 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.592 -0.873 -0.355 1.00 0.00 C ATOM 0 H LEU A 543 -2.117 -4.909 -1.226 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.708 -3.307 -3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.079 -3.405 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.782 -2.783 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.926 -0.616 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.980 -0.182 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.989 -1.459 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.447 -1.890 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.966 0.140 -0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.432 -1.556 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -3.965 -0.900 0.536 1.00 0.00 H new ATOM 361 N ILE A 544 -0.213 -2.088 -1.591 1.00 0.00 N ATOM 362 CA ILE A 544 0.892 -1.137 -1.620 1.00 0.00 C ATOM 363 C ILE A 544 1.774 -1.356 -2.844 1.00 0.00 C ATOM 364 O ILE A 544 2.262 -0.401 -3.449 1.00 0.00 O ATOM 365 CB ILE A 544 1.759 -1.243 -0.351 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.886 -1.124 0.900 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.837 -0.170 -0.356 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.583 -1.568 2.167 1.00 0.00 C ATOM 0 H ILE A 544 -0.229 -2.692 -0.769 1.00 0.00 H new ATOM 0 HA ILE A 544 0.450 -0.142 -1.667 1.00 0.00 H new ATOM 0 HB ILE A 544 2.245 -2.219 -0.340 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.568 -0.088 1.014 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.015 -1.721 0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.442 -0.257 0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.473 -0.297 -1.232 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.370 0.815 -0.386 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.905 -1.456 3.013 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.877 -2.613 2.073 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.469 -0.955 2.329 1.00 0.00 H new ATOM 380 N ILE A 545 1.973 -2.619 -3.205 1.00 0.00 N ATOM 381 CA ILE A 545 2.794 -2.963 -4.360 1.00 0.00 C ATOM 382 C ILE A 545 2.134 -2.510 -5.658 1.00 0.00 C ATOM 383 O ILE A 545 2.814 -2.185 -6.632 1.00 0.00 O ATOM 384 CB ILE A 545 3.056 -4.479 -4.432 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.830 -4.944 -3.197 1.00 0.00 C ATOM 386 CG2 ILE A 545 3.818 -4.824 -5.703 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.850 -6.447 -3.028 1.00 0.00 C ATOM 0 H ILE A 545 1.577 -3.421 -2.715 1.00 0.00 H new ATOM 0 HA ILE A 545 3.744 -2.443 -4.238 1.00 0.00 H new ATOM 0 HB ILE A 545 2.098 -4.998 -4.453 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.855 -4.580 -3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.387 -4.492 -2.309 1.00 0.00 H new ATOM 0 HG21 ILE A 545 3.996 -5.899 -5.740 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.232 -4.523 -6.571 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.773 -4.298 -5.709 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.416 -6.705 -2.133 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.829 -6.816 -2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.320 -6.905 -3.899 1.00 0.00 H new ATOM 399 N HIS A 546 0.805 -2.489 -5.664 1.00 0.00 N ATOM 400 CA HIS A 546 0.053 -2.073 -6.842 1.00 0.00 C ATOM 401 C HIS A 546 0.019 -0.551 -6.956 1.00 0.00 C ATOM 402 O HIS A 546 0.298 0.006 -8.017 1.00 0.00 O ATOM 403 CB HIS A 546 -1.373 -2.623 -6.784 1.00 0.00 C ATOM 404 CG HIS A 546 -2.367 -1.790 -7.533 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.521 -1.852 -8.902 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.263 -0.874 -7.096 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.467 -1.008 -9.274 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.934 -0.402 -8.197 1.00 0.00 N ATOM 0 H HIS A 546 0.227 -2.755 -4.867 1.00 0.00 H new ATOM 0 HA HIS A 546 0.554 -2.475 -7.723 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.380 -3.635 -7.190 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.684 -2.695 -5.742 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.421 -0.571 -6.072 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.802 -0.842 -10.287 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.672 0.302 -8.185 1.00 0.00 H new ATOM 416 N GLN A 547 -0.324 0.112 -5.857 1.00 0.00 N ATOM 417 CA GLN A 547 -0.395 1.568 -5.835 1.00 0.00 C ATOM 418 C GLN A 547 0.871 2.184 -6.423 1.00 0.00 C ATOM 419 O GLN A 547 0.882 3.352 -6.812 1.00 0.00 O ATOM 420 CB GLN A 547 -0.603 2.069 -4.405 1.00 0.00 C ATOM 421 CG GLN A 547 -2.050 2.007 -3.943 1.00 0.00 C ATOM 422 CD GLN A 547 -2.224 2.456 -2.505 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.248 2.739 -1.809 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.470 2.523 -2.052 1.00 0.00 N ATOM 0 H GLN A 547 -0.557 -0.335 -4.970 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.244 1.874 -6.446 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.012 1.476 -3.728 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.252 3.098 -4.335 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.662 2.634 -4.592 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.417 0.986 -4.048 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.249 2.279 -2.664 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.648 2.818 -1.092 1.00 0.00 H new ATOM 433 N ARG A 548 1.935 1.391 -6.484 1.00 0.00 N ATOM 434 CA ARG A 548 3.207 1.858 -7.022 1.00 0.00 C ATOM 435 C ARG A 548 3.036 2.374 -8.448 1.00 0.00 C ATOM 436 O ARG A 548 3.764 3.265 -8.887 1.00 0.00 O ATOM 437 CB ARG A 548 4.241 0.732 -6.996 1.00 0.00 C ATOM 438 CG ARG A 548 4.577 0.246 -5.595 1.00 0.00 C ATOM 439 CD ARG A 548 5.849 -0.586 -5.584 1.00 0.00 C ATOM 440 NE ARG A 548 5.910 -1.509 -6.715 1.00 0.00 N ATOM 441 CZ ARG A 548 6.835 -2.454 -6.843 1.00 0.00 C ATOM 442 NH1 ARG A 548 7.771 -2.600 -5.916 1.00 0.00 N ATOM 443 NH2 ARG A 548 6.824 -3.255 -7.901 1.00 0.00 N ATOM 0 H ARG A 548 1.942 0.421 -6.167 1.00 0.00 H new ATOM 0 HA ARG A 548 3.559 2.678 -6.396 1.00 0.00 H new ATOM 0 HB2 ARG A 548 3.867 -0.107 -7.583 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.154 1.077 -7.480 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.695 1.102 -4.930 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.749 -0.347 -5.206 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.715 0.076 -5.609 1.00 0.00 H new ATOM 0 HD3 ARG A 548 5.905 -1.150 -4.653 1.00 0.00 H new ATOM 0 HE ARG A 548 5.204 -1.423 -7.446 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.782 -1.986 -5.102 1.00 0.00 H new ATOM 0 HH12 ARG A 548 8.480 -3.326 -6.017 1.00 0.00 H new ATOM 0 HH21 ARG A 548 6.105 -3.145 -8.616 1.00 0.00 H new ATOM 0 HH22 ARG A 548 7.534 -3.980 -7.999 1.00 0.00 H new ATOM 457 N ILE A 549 2.072 1.807 -9.166 1.00 0.00 N ATOM 458 CA ILE A 549 1.807 2.210 -10.541 1.00 0.00 C ATOM 459 C ILE A 549 1.295 3.645 -10.605 1.00 0.00 C ATOM 460 O ILE A 549 1.514 4.350 -11.590 1.00 0.00 O ATOM 461 CB ILE A 549 0.778 1.279 -11.211 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.616 1.522 -10.630 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.186 -0.176 -11.035 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.703 0.724 -11.315 1.00 0.00 C ATOM 0 H ILE A 549 1.462 1.067 -8.818 1.00 0.00 H new ATOM 0 HA ILE A 549 2.753 2.141 -11.078 1.00 0.00 H new ATOM 0 HB ILE A 549 0.750 1.501 -12.278 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.607 1.273 -9.569 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.853 2.583 -10.706 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.449 -0.821 -11.514 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.162 -0.338 -11.493 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.240 -0.413 -9.972 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.664 0.946 -10.852 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.739 0.990 -12.371 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.490 -0.340 -11.216 1.00 0.00 H new ATOM 476 N HIS A 550 0.613 4.072 -9.546 1.00 0.00 N ATOM 477 CA HIS A 550 0.072 5.424 -9.480 1.00 0.00 C ATOM 478 C HIS A 550 1.140 6.416 -9.029 1.00 0.00 C ATOM 479 O HIS A 550 1.152 7.570 -9.457 1.00 0.00 O ATOM 480 CB HIS A 550 -1.122 5.473 -8.526 1.00 0.00 C ATOM 481 CG HIS A 550 -2.240 4.557 -8.918 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.822 4.572 -10.168 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.882 3.593 -8.217 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.775 3.658 -10.218 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.831 3.049 -9.047 1.00 0.00 N ATOM 0 H HIS A 550 0.422 3.501 -8.723 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.260 5.704 -10.480 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.785 5.213 -7.522 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.499 6.495 -8.481 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.684 3.305 -7.195 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.402 3.445 -11.071 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.474 2.297 -8.800 1.00 0.00 H new