USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=4 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= -1.62 USER MOD Set 1.2: A 533 CYS SG : rot -56:sc= 0.174 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -2.94 K(o=-5.2,f=-7.7!) USER MOD Set 1.4: A 550 HIS : no HD1:sc= -0.776 X(o=-5.2,f=-4.9) USER MOD Single : A 528 HIS : no HD1:sc= -2.81 X(o=-2.8,f=-3.3!) USER MOD Single : A 531 ASN : amide:sc= -0.117 X(o=-0.12,f=-0.0071) USER MOD Single : A 532 ASN : amide:sc= -0.532 X(o=-0.53,f=-0.52) 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= -0.784 K(o=-0.78,f=-2) USER MOD Single : A 547 GLN : amide:sc=-0.00311 K(o=-0.0031,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.919 -6.040 1.385 1.00 0.00 N ATOM 104 CA LEU A 527 -10.024 -5.841 2.520 1.00 0.00 C ATOM 105 C LEU A 527 -9.162 -4.599 2.322 1.00 0.00 C ATOM 106 O LEU A 527 -9.058 -3.754 3.212 1.00 0.00 O ATOM 107 CB LEU A 527 -9.133 -7.070 2.713 1.00 0.00 C ATOM 108 CG LEU A 527 -9.799 -8.426 2.476 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.892 -9.554 2.940 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.143 -8.492 3.188 1.00 0.00 C ATOM 0 HA LEU A 527 -10.634 -5.698 3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.280 -6.984 2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.740 -7.053 3.730 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.971 -8.543 1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.382 -10.511 2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.955 -9.519 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.688 -9.442 4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.603 -9.464 3.008 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.995 -8.353 4.259 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.795 -7.706 2.807 1.00 0.00 H new ATOM 122 N HIS A 528 -8.545 -4.494 1.150 1.00 0.00 N ATOM 123 CA HIS A 528 -7.693 -3.353 0.834 1.00 0.00 C ATOM 124 C HIS A 528 -7.980 -2.833 -0.572 1.00 0.00 C ATOM 125 O HIS A 528 -7.596 -3.452 -1.563 1.00 0.00 O ATOM 126 CB HIS A 528 -6.219 -3.741 0.955 1.00 0.00 C ATOM 127 CG HIS A 528 -5.740 -3.840 2.370 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.094 -2.809 3.020 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.818 -4.855 3.262 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.793 -3.187 4.250 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.222 -4.424 4.422 1.00 0.00 N ATOM 0 H HIS A 528 -8.619 -5.185 0.403 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.912 -2.559 1.548 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.062 -4.699 0.459 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.614 -3.005 0.426 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.265 -5.823 3.093 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.283 -2.587 4.989 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.126 -4.971 5.278 1.00 0.00 H new ATOM 139 N GLU A 529 -8.659 -1.692 -0.648 1.00 0.00 N ATOM 140 CA GLU A 529 -8.998 -1.090 -1.932 1.00 0.00 C ATOM 141 C GLU A 529 -8.049 0.057 -2.264 1.00 0.00 C ATOM 142 O GLU A 529 -7.541 0.736 -1.371 1.00 0.00 O ATOM 143 CB GLU A 529 -10.442 -0.584 -1.917 1.00 0.00 C ATOM 144 CG GLU A 529 -10.935 -0.110 -3.274 1.00 0.00 C ATOM 145 CD GLU A 529 -12.107 0.846 -3.168 1.00 0.00 C ATOM 146 OE1 GLU A 529 -11.872 2.051 -2.943 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.260 0.388 -3.310 1.00 0.00 O ATOM 0 H GLU A 529 -8.985 -1.167 0.164 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.896 -1.856 -2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.094 -1.382 -1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.523 0.236 -1.204 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.117 0.381 -3.802 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.228 -0.973 -3.872 1.00 0.00 H new ATOM 154 N CYS A 530 -7.812 0.267 -3.555 1.00 0.00 N ATOM 155 CA CYS A 530 -6.923 1.331 -4.006 1.00 0.00 C ATOM 156 C CYS A 530 -7.693 2.632 -4.212 1.00 0.00 C ATOM 157 O CYS A 530 -8.598 2.706 -5.042 1.00 0.00 O ATOM 158 CB CYS A 530 -6.229 0.925 -5.308 1.00 0.00 C ATOM 159 SG CYS A 530 -4.804 1.971 -5.748 1.00 0.00 S ATOM 0 H CYS A 530 -8.223 -0.286 -4.307 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.170 1.493 -3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.894 -0.109 -5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -6.955 0.958 -6.120 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.772 3.011 -4.969 1.00 0.00 H new ATOM 164 N ASN A 531 -7.326 3.657 -3.449 1.00 0.00 N ATOM 165 CA ASN A 531 -7.981 4.956 -3.547 1.00 0.00 C ATOM 166 C ASN A 531 -7.392 5.778 -4.689 1.00 0.00 C ATOM 167 O ASN A 531 -7.248 6.995 -4.582 1.00 0.00 O ATOM 168 CB ASN A 531 -7.843 5.721 -2.229 1.00 0.00 C ATOM 169 CG ASN A 531 -8.974 6.707 -2.011 1.00 0.00 C ATOM 170 OD1 ASN A 531 -8.745 7.907 -1.854 1.00 0.00 O ATOM 171 ND2 ASN A 531 -10.203 6.205 -2.001 1.00 0.00 N ATOM 0 H ASN A 531 -6.579 3.613 -2.756 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.038 4.787 -3.752 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -7.818 5.012 -1.402 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -6.893 6.255 -2.220 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -11.004 6.820 -1.859 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -10.346 5.204 -2.135 1.00 0.00 H new ATOM 178 N ASN A 532 -7.054 5.103 -5.783 1.00 0.00 N ATOM 179 CA ASN A 532 -6.481 5.771 -6.946 1.00 0.00 C ATOM 180 C ASN A 532 -7.172 5.318 -8.229 1.00 0.00 C ATOM 181 O ASN A 532 -7.646 6.139 -9.015 1.00 0.00 O ATOM 182 CB ASN A 532 -4.980 5.487 -7.035 1.00 0.00 C ATOM 183 CG ASN A 532 -4.152 6.523 -6.300 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.274 6.685 -5.085 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.303 7.232 -7.035 1.00 0.00 N ATOM 0 H ASN A 532 -7.167 4.095 -5.888 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.635 6.844 -6.830 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.774 4.500 -6.620 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.679 5.461 -8.082 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.719 7.944 -6.596 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -3.234 7.065 -8.039 1.00 0.00 H new ATOM 192 N CYS A 533 -7.226 4.006 -8.434 1.00 0.00 N ATOM 193 CA CYS A 533 -7.858 3.443 -9.620 1.00 0.00 C ATOM 194 C CYS A 533 -9.173 2.756 -9.261 1.00 0.00 C ATOM 195 O CYS A 533 -10.196 2.973 -9.909 1.00 0.00 O ATOM 196 CB CYS A 533 -6.918 2.446 -10.300 1.00 0.00 C ATOM 197 SG CYS A 533 -6.424 1.048 -9.241 1.00 0.00 S ATOM 0 H CYS A 533 -6.839 3.313 -7.793 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.071 4.259 -10.310 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.404 2.056 -11.194 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.022 2.973 -10.628 1.00 0.00 H new ATOM 0 HG CYS A 533 -5.891 1.501 -8.145 1.00 0.00 H new ATOM 202 N GLY A 534 -9.136 1.925 -8.223 1.00 0.00 N ATOM 203 CA GLY A 534 -10.330 1.219 -7.796 1.00 0.00 C ATOM 204 C GLY A 534 -10.131 -0.283 -7.753 1.00 0.00 C ATOM 205 O GLY A 534 -11.034 -1.047 -8.094 1.00 0.00 O ATOM 0 H GLY A 534 -8.301 1.729 -7.671 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.623 1.572 -6.807 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.150 1.455 -8.475 1.00 0.00 H new ATOM 209 N LYS A 535 -8.944 -0.709 -7.335 1.00 0.00 N ATOM 210 CA LYS A 535 -8.627 -2.130 -7.249 1.00 0.00 C ATOM 211 C LYS A 535 -8.752 -2.630 -5.813 1.00 0.00 C ATOM 212 O LYS A 535 -8.990 -1.848 -4.893 1.00 0.00 O ATOM 213 CB LYS A 535 -7.212 -2.391 -7.770 1.00 0.00 C ATOM 214 CG LYS A 535 -7.157 -2.687 -9.259 1.00 0.00 C ATOM 215 CD LYS A 535 -5.903 -3.463 -9.626 1.00 0.00 C ATOM 216 CE LYS A 535 -5.962 -3.970 -11.059 1.00 0.00 C ATOM 217 NZ LYS A 535 -5.910 -2.855 -12.045 1.00 0.00 N ATOM 0 H LYS A 535 -8.185 -0.090 -7.050 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.341 -2.674 -7.868 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.590 -1.522 -7.558 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.782 -3.231 -7.225 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.038 -3.259 -9.550 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.184 -1.752 -9.818 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.029 -2.824 -9.500 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.783 -4.306 -8.945 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -5.130 -4.652 -11.237 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.879 -4.541 -11.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -5.953 -3.242 -13.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -6.718 -2.218 -11.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -5.023 -2.325 -11.924 1.00 0.00 H new ATOM 231 N ALA A 536 -8.589 -3.936 -5.630 1.00 0.00 N ATOM 232 CA ALA A 536 -8.680 -4.538 -4.306 1.00 0.00 C ATOM 233 C ALA A 536 -7.673 -5.672 -4.148 1.00 0.00 C ATOM 234 O ALA A 536 -7.487 -6.482 -5.056 1.00 0.00 O ATOM 235 CB ALA A 536 -10.092 -5.046 -4.053 1.00 0.00 C ATOM 0 H ALA A 536 -8.393 -4.597 -6.382 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.443 -3.771 -3.569 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.145 -5.493 -3.060 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.794 -4.215 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.349 -5.795 -4.802 1.00 0.00 H new ATOM 241 N PHE A 537 -7.023 -5.722 -2.989 1.00 0.00 N ATOM 242 CA PHE A 537 -6.032 -6.756 -2.713 1.00 0.00 C ATOM 243 C PHE A 537 -6.229 -7.339 -1.317 1.00 0.00 C ATOM 244 O PHE A 537 -5.824 -6.740 -0.320 1.00 0.00 O ATOM 245 CB PHE A 537 -4.619 -6.186 -2.846 1.00 0.00 C ATOM 246 CG PHE A 537 -4.384 -5.461 -4.141 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.942 -4.212 -4.362 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.604 -6.028 -5.136 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.729 -3.544 -5.552 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.386 -5.364 -6.328 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.949 -4.119 -6.536 1.00 0.00 C ATOM 0 H PHE A 537 -7.165 -5.059 -2.227 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.164 -7.555 -3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.432 -5.503 -2.017 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.898 -6.999 -2.758 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.550 -3.756 -3.595 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.161 -7.000 -4.978 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.172 -2.572 -5.713 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.777 -5.817 -7.096 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.779 -3.597 -7.466 1.00 0.00 H new ATOM 261 N SER A 538 -6.853 -8.510 -1.253 1.00 0.00 N ATOM 262 CA SER A 538 -7.108 -9.173 0.021 1.00 0.00 C ATOM 263 C SER A 538 -5.970 -8.914 1.004 1.00 0.00 C ATOM 264 O SER A 538 -6.194 -8.778 2.207 1.00 0.00 O ATOM 265 CB SER A 538 -7.283 -10.678 -0.189 1.00 0.00 C ATOM 266 OG SER A 538 -8.334 -10.946 -1.101 1.00 0.00 O ATOM 0 H SER A 538 -7.192 -9.020 -2.069 1.00 0.00 H new ATOM 0 HA SER A 538 -8.027 -8.763 0.439 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.354 -11.107 -0.564 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.494 -11.160 0.766 1.00 0.00 H new ATOM 0 HG SER A 538 -8.425 -11.915 -1.220 1.00 0.00 H new ATOM 272 N PHE A 539 -4.750 -8.848 0.483 1.00 0.00 N ATOM 273 CA PHE A 539 -3.576 -8.607 1.314 1.00 0.00 C ATOM 274 C PHE A 539 -3.196 -7.130 1.303 1.00 0.00 C ATOM 275 O PHE A 539 -3.306 -6.456 0.279 1.00 0.00 O ATOM 276 CB PHE A 539 -2.397 -9.452 0.826 1.00 0.00 C ATOM 277 CG PHE A 539 -2.320 -10.805 1.476 1.00 0.00 C ATOM 278 CD1 PHE A 539 -1.614 -10.982 2.655 1.00 0.00 C ATOM 279 CD2 PHE A 539 -2.951 -11.898 0.906 1.00 0.00 C ATOM 280 CE1 PHE A 539 -1.541 -12.225 3.255 1.00 0.00 C ATOM 281 CE2 PHE A 539 -2.882 -13.144 1.502 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.175 -13.307 2.677 1.00 0.00 C ATOM 0 H PHE A 539 -4.548 -8.958 -0.511 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.821 -8.894 2.337 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.474 -9.580 -0.254 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.470 -8.912 1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -1.115 -10.139 3.110 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -3.503 -11.776 -0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -0.989 -12.350 4.175 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -3.380 -13.988 1.049 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.118 -14.279 3.143 1.00 0.00 H new ATOM 292 N LYS A 540 -2.749 -6.632 2.451 1.00 0.00 N ATOM 293 CA LYS A 540 -2.351 -5.234 2.576 1.00 0.00 C ATOM 294 C LYS A 540 -1.110 -4.945 1.738 1.00 0.00 C ATOM 295 O LYS A 540 -1.133 -4.092 0.851 1.00 0.00 O ATOM 296 CB LYS A 540 -2.081 -4.889 4.043 1.00 0.00 C ATOM 297 CG LYS A 540 -1.556 -3.479 4.248 1.00 0.00 C ATOM 298 CD LYS A 540 -1.771 -3.006 5.677 1.00 0.00 C ATOM 299 CE LYS A 540 -0.593 -3.372 6.567 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.782 -2.886 7.963 1.00 0.00 N ATOM 0 H LYS A 540 -2.653 -7.176 3.309 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.169 -4.614 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.003 -5.011 4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.360 -5.599 4.448 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.493 -3.447 4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.058 -2.799 3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.914 -1.925 5.686 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -2.682 -3.451 6.076 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.465 -4.454 6.573 1.00 0.00 H new ATOM 0 HE3 LYS A 540 0.321 -2.945 6.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 0.041 -3.155 8.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -0.879 -1.851 7.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -1.640 -3.313 8.366 1.00 0.00 H new ATOM 314 N SER A 541 -0.027 -5.661 2.025 1.00 0.00 N ATOM 315 CA SER A 541 1.224 -5.479 1.299 1.00 0.00 C ATOM 316 C SER A 541 0.975 -5.413 -0.205 1.00 0.00 C ATOM 317 O SER A 541 1.428 -4.488 -0.879 1.00 0.00 O ATOM 318 CB SER A 541 2.194 -6.619 1.617 1.00 0.00 C ATOM 319 OG SER A 541 2.855 -6.397 2.851 1.00 0.00 O ATOM 0 H SER A 541 0.009 -6.372 2.755 1.00 0.00 H new ATOM 0 HA SER A 541 1.666 -4.535 1.618 1.00 0.00 H new ATOM 0 HB2 SER A 541 1.650 -7.563 1.657 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.930 -6.708 0.818 1.00 0.00 H new ATOM 0 HG SER A 541 3.468 -7.140 3.032 1.00 0.00 H new ATOM 325 N GLN A 542 0.252 -6.401 -0.722 1.00 0.00 N ATOM 326 CA GLN A 542 -0.056 -6.456 -2.146 1.00 0.00 C ATOM 327 C GLN A 542 -0.516 -5.094 -2.657 1.00 0.00 C ATOM 328 O GLN A 542 0.119 -4.500 -3.530 1.00 0.00 O ATOM 329 CB GLN A 542 -1.136 -7.505 -2.415 1.00 0.00 C ATOM 330 CG GLN A 542 -0.713 -8.920 -2.055 1.00 0.00 C ATOM 331 CD GLN A 542 -1.631 -9.972 -2.644 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.711 -9.659 -3.147 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.206 -11.229 -2.586 1.00 0.00 N ATOM 0 H GLN A 542 -0.131 -7.173 -0.177 1.00 0.00 H new ATOM 0 HA GLN A 542 0.853 -6.735 -2.678 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.031 -7.247 -1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.407 -7.473 -3.470 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.304 -9.092 -2.408 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.696 -9.025 -0.970 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.304 -11.443 -2.160 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.781 -11.980 -2.967 1.00 0.00 H new ATOM 342 N LEU A 543 -1.622 -4.604 -2.107 1.00 0.00 N ATOM 343 CA LEU A 543 -2.167 -3.312 -2.507 1.00 0.00 C ATOM 344 C LEU A 543 -1.072 -2.251 -2.559 1.00 0.00 C ATOM 345 O LEU A 543 -0.940 -1.528 -3.547 1.00 0.00 O ATOM 346 CB LEU A 543 -3.267 -2.878 -1.537 1.00 0.00 C ATOM 347 CG LEU A 543 -3.786 -1.450 -1.706 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.602 -1.326 -2.983 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.617 -1.038 -0.499 1.00 0.00 C ATOM 0 H LEU A 543 -2.158 -5.082 -1.383 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.592 -3.418 -3.505 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.108 -3.564 -1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.891 -2.989 -0.520 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.930 -0.780 -1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.963 -0.303 -3.086 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.977 -1.579 -3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.451 -2.008 -2.940 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.978 -0.019 -0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.466 -1.713 -0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.002 -1.087 0.400 1.00 0.00 H new ATOM 361 N ILE A 544 -0.287 -2.165 -1.489 1.00 0.00 N ATOM 362 CA ILE A 544 0.798 -1.196 -1.415 1.00 0.00 C ATOM 363 C ILE A 544 1.749 -1.343 -2.598 1.00 0.00 C ATOM 364 O ILE A 544 2.233 -0.352 -3.145 1.00 0.00 O ATOM 365 CB ILE A 544 1.597 -1.345 -0.107 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.664 -1.246 1.101 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.688 -0.287 -0.028 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.318 -1.645 2.405 1.00 0.00 C ATOM 0 H ILE A 544 -0.383 -2.755 -0.662 1.00 0.00 H new ATOM 0 HA ILE A 544 0.340 -0.207 -1.441 1.00 0.00 H new ATOM 0 HB ILE A 544 2.069 -2.327 -0.098 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.300 -0.222 1.185 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.206 -1.881 0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.244 -0.406 0.902 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.367 -0.401 -0.873 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.236 0.704 -0.056 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.598 -1.550 3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.658 -2.679 2.340 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.171 -0.994 2.598 1.00 0.00 H new ATOM 380 N ILE A 545 2.011 -2.586 -2.988 1.00 0.00 N ATOM 381 CA ILE A 545 2.901 -2.862 -4.109 1.00 0.00 C ATOM 382 C ILE A 545 2.303 -2.367 -5.421 1.00 0.00 C ATOM 383 O ILE A 545 3.012 -1.836 -6.278 1.00 0.00 O ATOM 384 CB ILE A 545 3.202 -4.368 -4.230 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.894 -4.876 -2.964 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.062 -4.638 -5.456 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.997 -6.383 -2.895 1.00 0.00 C ATOM 0 H ILE A 545 1.620 -3.417 -2.545 1.00 0.00 H new ATOM 0 HA ILE A 545 3.831 -2.328 -3.913 1.00 0.00 H new ATOM 0 HB ILE A 545 2.260 -4.904 -4.345 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.895 -4.449 -2.911 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.347 -4.517 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.267 -5.706 -5.529 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.534 -4.308 -6.351 1.00 0.00 H new ATOM 0 HG23 ILE A 545 5.002 -4.094 -5.368 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.498 -6.672 -1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.998 -6.817 -2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.569 -6.748 -3.748 1.00 0.00 H new ATOM 399 N HIS A 546 0.994 -2.542 -5.572 1.00 0.00 N ATOM 400 CA HIS A 546 0.300 -2.110 -6.780 1.00 0.00 C ATOM 401 C HIS A 546 0.243 -0.588 -6.860 1.00 0.00 C ATOM 402 O HIS A 546 0.584 0.002 -7.884 1.00 0.00 O ATOM 403 CB HIS A 546 -1.116 -2.688 -6.814 1.00 0.00 C ATOM 404 CG HIS A 546 -2.085 -1.854 -7.594 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.237 -1.958 -8.960 1.00 0.00 N ATOM 406 CD2 HIS A 546 -2.955 -0.898 -7.191 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.158 -1.101 -9.365 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.610 -0.446 -8.310 1.00 0.00 N ATOM 0 H HIS A 546 0.393 -2.980 -4.874 1.00 0.00 H new ATOM 0 HA HIS A 546 0.857 -2.480 -7.641 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.081 -3.688 -7.245 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.481 -2.794 -5.792 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.106 -0.555 -6.178 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.485 -0.960 -10.384 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.329 0.278 -8.325 1.00 0.00 H new ATOM 416 N GLN A 547 -0.191 0.041 -5.772 1.00 0.00 N ATOM 417 CA GLN A 547 -0.294 1.494 -5.720 1.00 0.00 C ATOM 418 C GLN A 547 0.953 2.149 -6.304 1.00 0.00 C ATOM 419 O GLN A 547 0.915 3.299 -6.742 1.00 0.00 O ATOM 420 CB GLN A 547 -0.503 1.961 -4.278 1.00 0.00 C ATOM 421 CG GLN A 547 -1.936 1.815 -3.793 1.00 0.00 C ATOM 422 CD GLN A 547 -2.083 2.103 -2.312 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.097 2.150 -1.576 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.319 2.298 -1.866 1.00 0.00 N ATOM 0 H GLN A 547 -0.477 -0.433 -4.915 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.154 1.794 -6.319 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.154 1.391 -3.621 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.205 3.006 -4.197 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.577 2.493 -4.356 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.284 0.803 -3.999 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.108 2.250 -2.511 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.480 2.496 -0.878 1.00 0.00 H new ATOM 433 N ARG A 548 2.058 1.411 -6.305 1.00 0.00 N ATOM 434 CA ARG A 548 3.318 1.921 -6.833 1.00 0.00 C ATOM 435 C ARG A 548 3.126 2.500 -8.231 1.00 0.00 C ATOM 436 O ARG A 548 3.750 3.499 -8.590 1.00 0.00 O ATOM 437 CB ARG A 548 4.367 0.808 -6.870 1.00 0.00 C ATOM 438 CG ARG A 548 4.778 0.313 -5.493 1.00 0.00 C ATOM 439 CD ARG A 548 5.988 -0.605 -5.569 1.00 0.00 C ATOM 440 NE ARG A 548 6.126 -1.430 -4.372 1.00 0.00 N ATOM 441 CZ ARG A 548 6.736 -1.022 -3.264 1.00 0.00 C ATOM 442 NH1 ARG A 548 7.261 0.193 -3.202 1.00 0.00 N ATOM 443 NH2 ARG A 548 6.820 -1.832 -2.216 1.00 0.00 N ATOM 0 H ARG A 548 2.107 0.458 -5.946 1.00 0.00 H new ATOM 0 HA ARG A 548 3.665 2.716 -6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 548 3.975 -0.030 -7.446 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.251 1.170 -7.395 1.00 0.00 H new ATOM 0 HG2 ARG A 548 5.006 1.165 -4.852 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.945 -0.218 -5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.900 -1.248 -6.444 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.889 -0.006 -5.702 1.00 0.00 H new ATOM 0 HE ARG A 548 5.733 -2.371 -4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.197 0.818 -4.006 1.00 0.00 H new ATOM 0 HH12 ARG A 548 7.729 0.504 -2.350 1.00 0.00 H new ATOM 0 HH21 ARG A 548 6.416 -2.768 -2.261 1.00 0.00 H new ATOM 0 HH22 ARG A 548 7.288 -1.519 -1.366 1.00 0.00 H new ATOM 457 N ILE A 549 2.261 1.866 -9.015 1.00 0.00 N ATOM 458 CA ILE A 549 1.987 2.320 -10.373 1.00 0.00 C ATOM 459 C ILE A 549 1.505 3.766 -10.383 1.00 0.00 C ATOM 460 O ILE A 549 1.667 4.479 -11.374 1.00 0.00 O ATOM 461 CB ILE A 549 0.931 1.433 -11.060 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.441 1.646 -10.418 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.337 -0.031 -10.983 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.570 0.975 -11.169 1.00 0.00 C ATOM 0 H ILE A 549 1.738 1.037 -8.734 1.00 0.00 H new ATOM 0 HA ILE A 549 2.924 2.249 -10.925 1.00 0.00 H new ATOM 0 HB ILE A 549 0.868 1.717 -12.111 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.418 1.266 -9.397 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.642 2.715 -10.356 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.581 -0.645 -11.473 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.296 -0.169 -11.483 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.426 -0.330 -9.938 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.513 1.168 -10.657 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.619 1.372 -12.183 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.392 -0.100 -11.209 1.00 0.00 H new ATOM 476 N HIS A 550 0.912 4.194 -9.273 1.00 0.00 N ATOM 477 CA HIS A 550 0.408 5.558 -9.153 1.00 0.00 C ATOM 478 C HIS A 550 1.489 6.492 -8.618 1.00 0.00 C ATOM 479 O HIS A 550 1.863 7.466 -9.272 1.00 0.00 O ATOM 480 CB HIS A 550 -0.813 5.593 -8.234 1.00 0.00 C ATOM 481 CG HIS A 550 -1.907 4.661 -8.654 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.508 4.717 -9.894 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.507 3.644 -7.993 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.432 3.776 -9.976 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.451 3.110 -8.835 1.00 0.00 N ATOM 0 H HIS A 550 0.769 3.617 -8.444 1.00 0.00 H new ATOM 0 HA HIS A 550 0.117 5.900 -10.146 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.502 5.341 -7.220 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.205 6.610 -8.203 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.285 3.314 -6.989 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.064 3.584 -10.830 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.067 2.327 -8.615 1.00 0.00 H new