USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 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= -1.95 USER MOD Set 1.2: A 532 ASN : amide:sc= -0.168 K(o=-11,f=-11) USER MOD Set 1.3: A 533 CYS SG : rot -51:sc= -0.647 USER MOD Set 1.4: A 546 HIS : no HD1:sc= -2.91 K(o=-11,f=-14!) USER MOD Set 1.5: A 550 HIS :FLIP no HE2:sc= -5.02 F(o=-11!,f=-11) USER MOD Single : A 528 HIS : no HD1:sc= -2.01! C(o=-2!,f=-2.9!) USER MOD Single : A 531 ASN : amide:sc= -0.112 K(o=-0.11,f=-2!) 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+ -122:sc= 0 (180deg=-0.059) USER MOD Single : A 541 SER OG : rot 180:sc= -0.148 USER MOD Single : A 542 GLN : amide:sc= -0.383 K(o=-0.38,f=-1) USER MOD Single : A 547 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.979 -6.267 1.554 1.00 0.00 N ATOM 104 CA LEU A 527 -10.037 -6.032 2.643 1.00 0.00 C ATOM 105 C LEU A 527 -9.249 -4.746 2.414 1.00 0.00 C ATOM 106 O LEU A 527 -9.175 -3.886 3.293 1.00 0.00 O ATOM 107 CB LEU A 527 -9.076 -7.214 2.778 1.00 0.00 C ATOM 108 CG LEU A 527 -9.672 -8.597 2.506 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.709 -9.688 2.947 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.012 -8.748 3.212 1.00 0.00 C ATOM 0 HA LEU A 527 -10.607 -5.928 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.242 -7.059 2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.665 -7.209 3.788 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.836 -8.697 1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.149 -10.665 2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.773 -9.592 2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.513 -9.591 4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.421 -9.737 3.008 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.873 -8.628 4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.703 -7.987 2.848 1.00 0.00 H new ATOM 122 N HIS A 528 -8.664 -4.620 1.227 1.00 0.00 N ATOM 123 CA HIS A 528 -7.884 -3.437 0.881 1.00 0.00 C ATOM 124 C HIS A 528 -8.213 -2.963 -0.532 1.00 0.00 C ATOM 125 O HIS A 528 -8.056 -3.709 -1.498 1.00 0.00 O ATOM 126 CB HIS A 528 -6.389 -3.734 0.997 1.00 0.00 C ATOM 127 CG HIS A 528 -5.902 -3.816 2.411 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.373 -2.738 3.088 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.868 -4.856 3.277 1.00 0.00 C ATOM 130 CE1 HIS A 528 -5.033 -3.111 4.309 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.324 -4.392 4.449 1.00 0.00 N ATOM 0 H HIS A 528 -8.715 -5.322 0.489 1.00 0.00 H new ATOM 0 HA HIS A 528 -8.144 -2.643 1.581 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.174 -4.676 0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.831 -2.957 0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.206 -5.863 3.082 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.592 -2.477 5.064 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.170 -4.946 5.291 1.00 0.00 H new ATOM 139 N GLU A 529 -8.671 -1.720 -0.643 1.00 0.00 N ATOM 140 CA GLU A 529 -9.023 -1.149 -1.938 1.00 0.00 C ATOM 141 C GLU A 529 -8.082 -0.004 -2.301 1.00 0.00 C ATOM 142 O GLU A 529 -7.549 0.678 -1.425 1.00 0.00 O ATOM 143 CB GLU A 529 -10.469 -0.652 -1.924 1.00 0.00 C ATOM 144 CG GLU A 529 -10.950 -0.141 -3.272 1.00 0.00 C ATOM 145 CD GLU A 529 -12.227 0.670 -3.167 1.00 0.00 C ATOM 146 OE1 GLU A 529 -13.056 0.361 -2.286 1.00 0.00 O ATOM 147 OE2 GLU A 529 -12.396 1.615 -3.966 1.00 0.00 O ATOM 0 H GLU A 529 -8.807 -1.090 0.147 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.923 -1.930 -2.691 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.120 -1.464 -1.599 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.563 0.146 -1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.170 0.473 -3.723 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.115 -0.987 -3.939 1.00 0.00 H new ATOM 154 N CYS A 530 -7.884 0.202 -3.599 1.00 0.00 N ATOM 155 CA CYS A 530 -7.008 1.263 -4.080 1.00 0.00 C ATOM 156 C CYS A 530 -7.793 2.550 -4.320 1.00 0.00 C ATOM 157 O CYS A 530 -8.600 2.633 -5.244 1.00 0.00 O ATOM 158 CB CYS A 530 -6.310 0.831 -5.371 1.00 0.00 C ATOM 159 SG CYS A 530 -4.779 1.751 -5.732 1.00 0.00 S ATOM 0 H CYS A 530 -8.319 -0.352 -4.337 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.256 1.454 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.076 -0.232 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.001 0.956 -6.204 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.678 2.761 -4.920 1.00 0.00 H new ATOM 164 N ASN A 531 -7.550 3.550 -3.479 1.00 0.00 N ATOM 165 CA ASN A 531 -8.234 4.833 -3.599 1.00 0.00 C ATOM 166 C ASN A 531 -7.728 5.607 -4.813 1.00 0.00 C ATOM 167 O ASN A 531 -8.166 6.727 -5.073 1.00 0.00 O ATOM 168 CB ASN A 531 -8.032 5.663 -2.330 1.00 0.00 C ATOM 169 CG ASN A 531 -9.062 5.347 -1.263 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.978 4.554 -1.484 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.916 5.967 -0.098 1.00 0.00 N ATOM 0 H ASN A 531 -6.885 3.497 -2.707 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.298 4.639 -3.732 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -7.034 5.478 -1.933 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.085 6.723 -2.580 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -9.578 5.794 0.658 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -8.142 6.616 0.041 1.00 0.00 H new ATOM 178 N ASN A 532 -6.805 5.002 -5.552 1.00 0.00 N ATOM 179 CA ASN A 532 -6.239 5.634 -6.738 1.00 0.00 C ATOM 180 C ASN A 532 -7.035 5.261 -7.985 1.00 0.00 C ATOM 181 O ASN A 532 -7.535 6.130 -8.700 1.00 0.00 O ATOM 182 CB ASN A 532 -4.775 5.225 -6.911 1.00 0.00 C ATOM 183 CG ASN A 532 -3.838 6.055 -6.057 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.988 7.273 -5.954 1.00 0.00 O ATOM 185 ND2 ASN A 532 -2.863 5.399 -5.439 1.00 0.00 N ATOM 0 H ASN A 532 -6.433 4.074 -5.351 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.293 6.714 -6.604 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.662 4.172 -6.652 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.494 5.327 -7.959 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.201 5.905 -4.851 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -2.776 4.389 -5.553 1.00 0.00 H new ATOM 192 N CYS A 533 -7.148 3.962 -8.241 1.00 0.00 N ATOM 193 CA CYS A 533 -7.883 3.471 -9.401 1.00 0.00 C ATOM 194 C CYS A 533 -9.197 2.822 -8.978 1.00 0.00 C ATOM 195 O CYS A 533 -10.253 3.109 -9.540 1.00 0.00 O ATOM 196 CB CYS A 533 -7.033 2.466 -10.181 1.00 0.00 C ATOM 197 SG CYS A 533 -6.518 1.014 -9.208 1.00 0.00 S ATOM 0 H CYS A 533 -6.740 3.230 -7.660 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.109 4.322 -10.043 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.597 2.126 -11.050 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.144 2.972 -10.556 1.00 0.00 H new ATOM 0 HG CYS A 533 -5.984 1.408 -8.090 1.00 0.00 H new ATOM 202 N GLY A 534 -9.124 1.945 -7.981 1.00 0.00 N ATOM 203 CA GLY A 534 -10.314 1.269 -7.499 1.00 0.00 C ATOM 204 C GLY A 534 -10.152 -0.238 -7.465 1.00 0.00 C ATOM 205 O GLY A 534 -11.131 -0.978 -7.555 1.00 0.00 O ATOM 0 H GLY A 534 -8.262 1.691 -7.499 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.552 1.628 -6.498 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.158 1.526 -8.139 1.00 0.00 H new ATOM 209 N LYS A 535 -8.911 -0.694 -7.336 1.00 0.00 N ATOM 210 CA LYS A 535 -8.621 -2.123 -7.291 1.00 0.00 C ATOM 211 C LYS A 535 -8.800 -2.669 -5.878 1.00 0.00 C ATOM 212 O LYS A 535 -9.141 -1.930 -4.955 1.00 0.00 O ATOM 213 CB LYS A 535 -7.195 -2.391 -7.777 1.00 0.00 C ATOM 214 CG LYS A 535 -7.097 -2.634 -9.273 1.00 0.00 C ATOM 215 CD LYS A 535 -5.829 -3.388 -9.634 1.00 0.00 C ATOM 216 CE LYS A 535 -5.859 -3.872 -11.075 1.00 0.00 C ATOM 217 NZ LYS A 535 -6.683 -5.102 -11.231 1.00 0.00 N ATOM 0 H LYS A 535 -8.089 -0.095 -7.261 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.324 -2.632 -7.950 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.565 -1.542 -7.514 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.798 -3.258 -7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.966 -3.200 -9.608 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.116 -1.680 -9.799 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.965 -2.741 -9.484 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.709 -4.240 -8.965 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.258 -3.084 -11.714 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -4.842 -4.071 -11.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -6.678 -5.399 -12.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -6.288 -5.862 -10.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -7.660 -4.905 -10.934 1.00 0.00 H new ATOM 231 N ALA A 536 -8.565 -3.968 -5.717 1.00 0.00 N ATOM 232 CA ALA A 536 -8.697 -4.612 -4.416 1.00 0.00 C ATOM 233 C ALA A 536 -7.642 -5.698 -4.232 1.00 0.00 C ATOM 234 O ALA A 536 -7.396 -6.498 -5.135 1.00 0.00 O ATOM 235 CB ALA A 536 -10.092 -5.196 -4.255 1.00 0.00 C ATOM 0 H ALA A 536 -8.282 -4.594 -6.471 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.541 -3.856 -3.646 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.176 -5.674 -3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.831 -4.399 -4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.270 -5.934 -5.037 1.00 0.00 H new ATOM 241 N PHE A 537 -7.021 -5.720 -3.058 1.00 0.00 N ATOM 242 CA PHE A 537 -5.991 -6.707 -2.756 1.00 0.00 C ATOM 243 C PHE A 537 -6.195 -7.299 -1.365 1.00 0.00 C ATOM 244 O PHE A 537 -5.833 -6.689 -0.359 1.00 0.00 O ATOM 245 CB PHE A 537 -4.602 -6.072 -2.853 1.00 0.00 C ATOM 246 CG PHE A 537 -4.355 -5.367 -4.156 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.904 -4.118 -4.397 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.573 -5.952 -5.139 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.679 -3.467 -5.596 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.344 -5.306 -6.339 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.897 -4.061 -6.567 1.00 0.00 C ATOM 0 H PHE A 537 -7.213 -5.065 -2.300 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.068 -7.511 -3.488 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.478 -5.362 -2.036 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.847 -6.847 -2.719 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.514 -3.648 -3.640 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.137 -6.925 -4.965 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.115 -2.495 -5.773 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.734 -5.774 -7.097 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.718 -3.553 -7.503 1.00 0.00 H new ATOM 261 N SER A 538 -6.780 -8.492 -1.316 1.00 0.00 N ATOM 262 CA SER A 538 -7.037 -9.166 -0.049 1.00 0.00 C ATOM 263 C SER A 538 -5.904 -8.914 0.941 1.00 0.00 C ATOM 264 O SER A 538 -6.125 -8.835 2.149 1.00 0.00 O ATOM 265 CB SER A 538 -7.210 -10.669 -0.272 1.00 0.00 C ATOM 266 OG SER A 538 -8.397 -10.945 -0.995 1.00 0.00 O ATOM 0 H SER A 538 -7.085 -9.011 -2.139 1.00 0.00 H new ATOM 0 HA SER A 538 -7.958 -8.760 0.369 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.350 -11.060 -0.816 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.239 -11.181 0.690 1.00 0.00 H new ATOM 0 HG SER A 538 -8.483 -11.912 -1.126 1.00 0.00 H new ATOM 272 N PHE A 539 -4.688 -8.789 0.419 1.00 0.00 N ATOM 273 CA PHE A 539 -3.518 -8.547 1.255 1.00 0.00 C ATOM 274 C PHE A 539 -3.151 -7.066 1.262 1.00 0.00 C ATOM 275 O PHE A 539 -3.194 -6.399 0.228 1.00 0.00 O ATOM 276 CB PHE A 539 -2.331 -9.376 0.760 1.00 0.00 C ATOM 277 CG PHE A 539 -2.243 -10.735 1.393 1.00 0.00 C ATOM 278 CD1 PHE A 539 -3.144 -11.731 1.054 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.259 -11.016 2.328 1.00 0.00 C ATOM 280 CE1 PHE A 539 -3.066 -12.982 1.636 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.176 -12.266 2.913 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.080 -13.250 2.565 1.00 0.00 C ATOM 0 H PHE A 539 -4.487 -8.851 -0.579 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.762 -8.847 2.274 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.405 -9.492 -0.321 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.409 -8.831 0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -3.916 -11.528 0.327 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.549 -10.250 2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -3.776 -13.750 1.364 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.405 -12.472 3.641 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.016 -14.228 3.019 1.00 0.00 H new ATOM 292 N LYS A 540 -2.791 -6.557 2.435 1.00 0.00 N ATOM 293 CA LYS A 540 -2.415 -5.156 2.579 1.00 0.00 C ATOM 294 C LYS A 540 -1.170 -4.839 1.758 1.00 0.00 C ATOM 295 O LYS A 540 -1.182 -3.942 0.915 1.00 0.00 O ATOM 296 CB LYS A 540 -2.166 -4.822 4.052 1.00 0.00 C ATOM 297 CG LYS A 540 -1.642 -3.414 4.276 1.00 0.00 C ATOM 298 CD LYS A 540 -1.787 -2.990 5.728 1.00 0.00 C ATOM 299 CE LYS A 540 -1.025 -1.704 6.011 1.00 0.00 C ATOM 300 NZ LYS A 540 0.446 -1.929 6.058 1.00 0.00 N ATOM 0 H LYS A 540 -2.752 -7.095 3.301 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.238 -4.545 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.096 -4.947 4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.452 -5.536 4.462 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.593 -3.364 3.985 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.184 -2.717 3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -2.842 -2.849 5.963 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -1.419 -3.783 6.379 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -1.255 -0.969 5.240 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -1.359 -1.286 6.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 0.814 -1.627 6.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.647 -2.940 5.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 0.906 -1.377 5.306 1.00 0.00 H new ATOM 314 N SER A 541 -0.096 -5.582 2.008 1.00 0.00 N ATOM 315 CA SER A 541 1.158 -5.378 1.293 1.00 0.00 C ATOM 316 C SER A 541 0.920 -5.305 -0.213 1.00 0.00 C ATOM 317 O SER A 541 1.378 -4.378 -0.879 1.00 0.00 O ATOM 318 CB SER A 541 2.140 -6.508 1.611 1.00 0.00 C ATOM 319 OG SER A 541 1.618 -7.764 1.213 1.00 0.00 O ATOM 0 H SER A 541 -0.070 -6.331 2.700 1.00 0.00 H new ATOM 0 HA SER A 541 1.585 -4.431 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.086 -6.326 1.102 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.351 -6.521 2.680 1.00 0.00 H new ATOM 0 HG SER A 541 2.265 -8.469 1.425 1.00 0.00 H new ATOM 325 N GLN A 542 0.199 -6.290 -0.740 1.00 0.00 N ATOM 326 CA GLN A 542 -0.100 -6.338 -2.166 1.00 0.00 C ATOM 327 C GLN A 542 -0.581 -4.980 -2.667 1.00 0.00 C ATOM 328 O GLN A 542 0.037 -4.375 -3.544 1.00 0.00 O ATOM 329 CB GLN A 542 -1.158 -7.405 -2.451 1.00 0.00 C ATOM 330 CG GLN A 542 -0.671 -8.825 -2.211 1.00 0.00 C ATOM 331 CD GLN A 542 -1.554 -9.865 -2.871 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.771 -9.871 -2.684 1.00 0.00 O ATOM 333 NE2 GLN A 542 -0.945 -10.751 -3.649 1.00 0.00 N ATOM 0 H GLN A 542 -0.188 -7.065 -0.201 1.00 0.00 H new ATOM 0 HA GLN A 542 0.817 -6.596 -2.696 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.029 -7.218 -1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.486 -7.312 -3.486 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.346 -8.925 -2.590 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.632 -9.015 -1.138 1.00 0.00 H new ATOM 0 HE21 GLN A 542 0.066 -10.709 -3.776 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.488 -11.474 -4.120 1.00 0.00 H new ATOM 342 N LEU A 543 -1.689 -4.507 -2.106 1.00 0.00 N ATOM 343 CA LEU A 543 -2.254 -3.220 -2.496 1.00 0.00 C ATOM 344 C LEU A 543 -1.172 -2.147 -2.560 1.00 0.00 C ATOM 345 O LEU A 543 -1.076 -1.406 -3.539 1.00 0.00 O ATOM 346 CB LEU A 543 -3.347 -2.801 -1.511 1.00 0.00 C ATOM 347 CG LEU A 543 -3.757 -1.329 -1.550 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.350 -0.975 -2.904 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.746 -1.021 -0.435 1.00 0.00 C ATOM 0 H LEU A 543 -2.213 -4.995 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.691 -3.329 -3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.232 -3.409 -1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -3.009 -3.037 -0.502 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.866 -0.720 -1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.636 0.077 -2.912 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.610 -1.156 -3.684 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.230 -1.591 -3.088 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.027 0.031 -0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.635 -1.639 -0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.285 -1.234 0.529 1.00 0.00 H new ATOM 361 N ILE A 544 -0.360 -2.070 -1.512 1.00 0.00 N ATOM 362 CA ILE A 544 0.717 -1.090 -1.451 1.00 0.00 C ATOM 363 C ILE A 544 1.668 -1.243 -2.633 1.00 0.00 C ATOM 364 O ILE A 544 2.112 -0.254 -3.217 1.00 0.00 O ATOM 365 CB ILE A 544 1.519 -1.216 -0.142 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.583 -1.142 1.065 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.580 -0.128 -0.064 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.245 -1.528 2.369 1.00 0.00 C ATOM 0 H ILE A 544 -0.427 -2.675 -0.693 1.00 0.00 H new ATOM 0 HA ILE A 544 0.250 -0.106 -1.489 1.00 0.00 H new ATOM 0 HB ILE A 544 2.018 -2.185 -0.131 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.194 -0.127 1.151 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.271 -1.797 0.893 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.138 -0.230 0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.262 -0.224 -0.909 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.101 0.850 -0.094 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.522 -1.452 3.181 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.610 -2.553 2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.082 -0.857 2.565 1.00 0.00 H new ATOM 380 N ILE A 545 1.974 -2.488 -2.981 1.00 0.00 N ATOM 381 CA ILE A 545 2.870 -2.770 -4.096 1.00 0.00 C ATOM 382 C ILE A 545 2.274 -2.289 -5.415 1.00 0.00 C ATOM 383 O ILE A 545 2.981 -1.755 -6.270 1.00 0.00 O ATOM 384 CB ILE A 545 3.178 -4.275 -4.204 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.913 -4.758 -2.952 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.001 -4.560 -5.451 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.997 -6.265 -2.844 1.00 0.00 C ATOM 0 H ILE A 545 1.615 -3.317 -2.508 1.00 0.00 H new ATOM 0 HA ILE A 545 3.797 -2.231 -3.900 1.00 0.00 H new ATOM 0 HB ILE A 545 2.236 -4.819 -4.283 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.922 -4.345 -2.951 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.407 -4.366 -2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.210 -5.628 -5.513 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.443 -4.248 -6.334 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.940 -4.009 -5.401 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.531 -6.535 -1.933 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.991 -6.684 -2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.530 -6.663 -3.708 1.00 0.00 H new ATOM 399 N HIS A 546 0.968 -2.481 -5.573 1.00 0.00 N ATOM 400 CA HIS A 546 0.276 -2.064 -6.787 1.00 0.00 C ATOM 401 C HIS A 546 0.255 -0.543 -6.906 1.00 0.00 C ATOM 402 O HIS A 546 0.613 0.012 -7.944 1.00 0.00 O ATOM 403 CB HIS A 546 -1.153 -2.608 -6.797 1.00 0.00 C ATOM 404 CG HIS A 546 -2.109 -1.768 -7.587 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.243 -1.867 -8.956 1.00 0.00 N ATOM 406 CD2 HIS A 546 -2.980 -0.810 -7.193 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.155 -1.006 -9.370 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.619 -0.352 -8.320 1.00 0.00 N ATOM 0 H HIS A 546 0.368 -2.922 -4.876 1.00 0.00 H new ATOM 0 HA HIS A 546 0.817 -2.470 -7.642 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.145 -3.618 -7.207 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.511 -2.683 -5.770 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.143 -0.469 -6.181 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.468 -0.861 -10.393 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.335 0.374 -8.342 1.00 0.00 H new ATOM 416 N GLN A 547 -0.168 0.123 -5.837 1.00 0.00 N ATOM 417 CA GLN A 547 -0.236 1.580 -5.823 1.00 0.00 C ATOM 418 C GLN A 547 1.038 2.190 -6.397 1.00 0.00 C ATOM 419 O GLN A 547 1.030 3.320 -6.888 1.00 0.00 O ATOM 420 CB GLN A 547 -0.462 2.087 -4.398 1.00 0.00 C ATOM 421 CG GLN A 547 -1.902 1.962 -3.928 1.00 0.00 C ATOM 422 CD GLN A 547 -2.056 2.223 -2.442 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.069 2.343 -1.716 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.298 2.311 -1.982 1.00 0.00 N ATOM 0 H GLN A 547 -0.469 -0.322 -4.970 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.076 1.886 -6.447 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.183 1.531 -3.717 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.160 3.133 -4.341 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.524 2.665 -4.483 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.269 0.962 -4.157 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.087 2.205 -2.620 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.464 2.485 -0.991 1.00 0.00 H new ATOM 433 N ARG A 548 2.130 1.437 -6.333 1.00 0.00 N ATOM 434 CA ARG A 548 3.413 1.904 -6.845 1.00 0.00 C ATOM 435 C ARG A 548 3.260 2.478 -8.251 1.00 0.00 C ATOM 436 O ARG A 548 3.982 3.397 -8.639 1.00 0.00 O ATOM 437 CB ARG A 548 4.429 0.761 -6.857 1.00 0.00 C ATOM 438 CG ARG A 548 4.848 0.305 -5.469 1.00 0.00 C ATOM 439 CD ARG A 548 6.089 -0.573 -5.523 1.00 0.00 C ATOM 440 NE ARG A 548 7.302 0.207 -5.753 1.00 0.00 N ATOM 441 CZ ARG A 548 8.527 -0.256 -5.530 1.00 0.00 C ATOM 442 NH1 ARG A 548 8.700 -1.489 -5.074 1.00 0.00 N ATOM 443 NH2 ARG A 548 9.582 0.514 -5.764 1.00 0.00 N ATOM 0 H ARG A 548 2.153 0.500 -5.931 1.00 0.00 H new ATOM 0 HA ARG A 548 3.773 2.693 -6.185 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.004 -0.086 -7.396 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.314 1.078 -7.409 1.00 0.00 H new ATOM 0 HG2 ARG A 548 5.043 1.175 -4.842 1.00 0.00 H new ATOM 0 HG3 ARG A 548 4.031 -0.246 -5.004 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.184 -1.124 -4.587 1.00 0.00 H new ATOM 0 HD3 ARG A 548 5.977 -1.311 -6.317 1.00 0.00 H new ATOM 0 HE ARG A 548 7.203 1.160 -6.104 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.892 -2.084 -4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 548 9.642 -1.842 -4.904 1.00 0.00 H new ATOM 0 HH21 ARG A 548 9.453 1.463 -6.116 1.00 0.00 H new ATOM 0 HH22 ARG A 548 10.522 0.157 -5.592 1.00 0.00 H new ATOM 457 N ILE A 549 2.316 1.930 -9.009 1.00 0.00 N ATOM 458 CA ILE A 549 2.068 2.388 -10.370 1.00 0.00 C ATOM 459 C ILE A 549 1.549 3.821 -10.382 1.00 0.00 C ATOM 460 O ILE A 549 1.821 4.584 -11.310 1.00 0.00 O ATOM 461 CB ILE A 549 1.056 1.480 -11.094 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.341 1.659 -10.495 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.493 0.025 -11.008 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.435 1.008 -11.312 1.00 0.00 C ATOM 0 H ILE A 549 1.710 1.168 -8.703 1.00 0.00 H new ATOM 0 HA ILE A 549 3.022 2.346 -10.896 1.00 0.00 H new ATOM 0 HB ILE A 549 1.020 1.766 -12.145 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.352 1.241 -9.488 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.554 2.724 -10.400 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.768 -0.604 -11.524 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.471 -0.090 -11.476 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.554 -0.275 -9.962 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.398 1.174 -10.829 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.450 1.443 -12.311 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.246 -0.063 -11.385 1.00 0.00 H new ATOM 476 N HIS A 550 0.800 4.182 -9.345 1.00 0.00 N ATOM 477 CA HIS A 550 0.244 5.526 -9.235 1.00 0.00 C ATOM 478 C HIS A 550 1.307 6.518 -8.774 1.00 0.00 C ATOM 479 O HIS A 550 1.451 7.600 -9.344 1.00 0.00 O ATOM 480 CB HIS A 550 -0.935 5.535 -8.260 1.00 0.00 C ATOM 481 CG HIS A 550 -2.080 4.674 -8.698 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.691 3.634 -8.085 1.00 0.00 N flip ATOM 483 CD2 HIS A 550 -2.728 4.841 -9.904 1.00 0.00 C flip ATOM 484 CE1 HIS A 550 -3.688 3.196 -8.921 1.00 0.00 C flip ATOM 485 NE2 HIS A 550 -3.690 3.941 -10.012 1.00 0.00 N flip ATOM 0 H HIS A 550 0.564 3.563 -8.569 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.107 5.829 -10.222 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.590 5.198 -7.283 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.287 6.559 -8.138 1.00 0.00 H new ATOM 0 HD1 HIS A 550 -2.455 3.247 -7.171 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.487 5.590 -10.644 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.361 2.376 -8.720 1.00 0.00 H new