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= -1.12 USER MOD Set 1.2: A 532 ASN : amide:sc= -0.355 K(o=-3.5,f=-5.4!) USER MOD Set 1.3: A 533 CYS SG : rot -51:sc= 0.399 USER MOD Set 1.4: A 546 HIS : no HD1:sc= -1.95 K(o=-3.5,f=-6.7!) USER MOD Set 1.5: A 550 HIS : no HD1:sc= -0.446 K(o=-3.5,f=-4.9) USER MOD Single : A 528 HIS : no HD1:sc= -2.07 K(o=-2.1,f=-3!) USER MOD Single : A 531 ASN : amide:sc= -0.645 X(o=-0.65,f=-0.28) 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+ 157:sc= 0 (180deg=-0.627) USER MOD Single : A 541 SER OG : rot 180:sc= -0.108 USER MOD Single : A 542 GLN : amide:sc= -1.25 K(o=-1.2,f=-2) USER MOD Single : A 547 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.915 -6.039 1.331 1.00 0.00 N ATOM 104 CA LEU A 527 -10.037 -5.837 2.479 1.00 0.00 C ATOM 105 C LEU A 527 -9.179 -4.589 2.295 1.00 0.00 C ATOM 106 O LEU A 527 -9.111 -3.734 3.179 1.00 0.00 O ATOM 107 CB LEU A 527 -9.141 -7.060 2.682 1.00 0.00 C ATOM 108 CG LEU A 527 -9.778 -8.417 2.379 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.909 -9.545 2.912 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.178 -8.493 2.971 1.00 0.00 C ATOM 0 HA LEU A 527 -10.660 -5.700 3.363 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.258 -6.947 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.797 -7.066 3.716 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.857 -8.527 1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.378 -10.503 2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.927 -9.502 2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.798 -9.440 3.991 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.616 -9.465 2.746 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -11.124 -8.361 4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.798 -7.707 2.540 1.00 0.00 H new ATOM 122 N HIS A 528 -8.528 -4.489 1.141 1.00 0.00 N ATOM 123 CA HIS A 528 -7.676 -3.344 0.840 1.00 0.00 C ATOM 124 C HIS A 528 -7.930 -2.836 -0.576 1.00 0.00 C ATOM 125 O HIS A 528 -7.429 -3.402 -1.547 1.00 0.00 O ATOM 126 CB HIS A 528 -6.203 -3.719 1.004 1.00 0.00 C ATOM 127 CG HIS A 528 -5.763 -3.810 2.432 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.208 -2.751 3.118 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.801 -4.843 3.306 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.922 -3.128 4.351 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.272 -4.394 4.491 1.00 0.00 N ATOM 0 H HIS A 528 -8.574 -5.187 0.399 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.919 -2.547 1.542 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.024 -4.677 0.516 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.589 -2.980 0.490 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.177 -5.836 3.108 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.478 -2.507 5.115 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.166 -4.948 5.341 1.00 0.00 H new ATOM 139 N GLU A 529 -8.711 -1.765 -0.685 1.00 0.00 N ATOM 140 CA GLU A 529 -9.031 -1.183 -1.983 1.00 0.00 C ATOM 141 C GLU A 529 -8.122 0.004 -2.286 1.00 0.00 C ATOM 142 O GLU A 529 -7.630 0.673 -1.376 1.00 0.00 O ATOM 143 CB GLU A 529 -10.495 -0.741 -2.020 1.00 0.00 C ATOM 144 CG GLU A 529 -10.992 -0.399 -3.415 1.00 0.00 C ATOM 145 CD GLU A 529 -12.335 0.305 -3.400 1.00 0.00 C ATOM 146 OE1 GLU A 529 -13.371 -0.393 -3.378 1.00 0.00 O ATOM 147 OE2 GLU A 529 -12.350 1.554 -3.410 1.00 0.00 O ATOM 0 H GLU A 529 -9.133 -1.284 0.109 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.869 -1.945 -2.745 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.116 -1.535 -1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.620 0.129 -1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.259 0.236 -3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.072 -1.314 -4.002 1.00 0.00 H new ATOM 154 N CYS A 530 -7.901 0.260 -3.571 1.00 0.00 N ATOM 155 CA CYS A 530 -7.051 1.365 -3.996 1.00 0.00 C ATOM 156 C CYS A 530 -7.867 2.642 -4.174 1.00 0.00 C ATOM 157 O CYS A 530 -8.805 2.687 -4.969 1.00 0.00 O ATOM 158 CB CYS A 530 -6.340 1.015 -5.305 1.00 0.00 C ATOM 159 SG CYS A 530 -4.949 2.118 -5.714 1.00 0.00 S ATOM 0 H CYS A 530 -8.299 -0.284 -4.337 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.305 1.536 -3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.972 -0.009 -5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.065 1.045 -6.119 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.954 3.139 -4.909 1.00 0.00 H new ATOM 164 N ASN A 531 -7.502 3.680 -3.427 1.00 0.00 N ATOM 165 CA ASN A 531 -8.200 4.958 -3.501 1.00 0.00 C ATOM 166 C ASN A 531 -7.654 5.810 -4.643 1.00 0.00 C ATOM 167 O ASN A 531 -7.604 7.036 -4.547 1.00 0.00 O ATOM 168 CB ASN A 531 -8.066 5.713 -2.177 1.00 0.00 C ATOM 169 CG ASN A 531 -9.042 6.869 -2.070 1.00 0.00 C ATOM 170 OD1 ASN A 531 -10.241 6.667 -1.877 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.531 8.088 -2.195 1.00 0.00 N ATOM 0 H ASN A 531 -6.727 3.660 -2.764 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.254 4.758 -3.692 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -8.232 5.023 -1.350 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -7.048 6.090 -2.078 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -9.139 8.905 -2.132 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.531 8.208 -2.354 1.00 0.00 H new ATOM 178 N ASN A 532 -7.246 5.152 -5.723 1.00 0.00 N ATOM 179 CA ASN A 532 -6.703 5.849 -6.884 1.00 0.00 C ATOM 180 C ASN A 532 -7.389 5.386 -8.165 1.00 0.00 C ATOM 181 O ASN A 532 -7.861 6.201 -8.959 1.00 0.00 O ATOM 182 CB ASN A 532 -5.195 5.615 -6.986 1.00 0.00 C ATOM 183 CG ASN A 532 -4.395 6.665 -6.239 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.913 7.727 -5.893 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.124 6.372 -5.988 1.00 0.00 N ATOM 0 H ASN A 532 -7.281 4.137 -5.819 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.890 6.915 -6.757 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.955 4.629 -6.588 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.900 5.616 -8.035 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.536 7.040 -5.490 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -2.736 5.479 -6.294 1.00 0.00 H new ATOM 192 N CYS A 533 -7.442 4.073 -8.361 1.00 0.00 N ATOM 193 CA CYS A 533 -8.070 3.500 -9.546 1.00 0.00 C ATOM 194 C CYS A 533 -9.361 2.775 -9.180 1.00 0.00 C ATOM 195 O CYS A 533 -10.398 2.976 -9.811 1.00 0.00 O ATOM 196 CB CYS A 533 -7.109 2.534 -10.241 1.00 0.00 C ATOM 197 SG CYS A 533 -6.526 1.173 -9.180 1.00 0.00 S ATOM 0 H CYS A 533 -7.057 3.385 -7.714 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.312 4.315 -10.228 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.604 2.112 -11.115 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.246 3.094 -10.602 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.074 1.658 -8.062 1.00 0.00 H new ATOM 202 N GLY A 534 -9.290 1.931 -8.155 1.00 0.00 N ATOM 203 CA GLY A 534 -10.460 1.189 -7.722 1.00 0.00 C ATOM 204 C GLY A 534 -10.212 -0.306 -7.672 1.00 0.00 C ATOM 205 O GLY A 534 -11.120 -1.102 -7.911 1.00 0.00 O ATOM 0 H GLY A 534 -8.443 1.748 -7.617 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.763 1.537 -6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.288 1.394 -8.400 1.00 0.00 H new ATOM 209 N LYS A 535 -8.978 -0.689 -7.362 1.00 0.00 N ATOM 210 CA LYS A 535 -8.612 -2.098 -7.281 1.00 0.00 C ATOM 211 C LYS A 535 -8.765 -2.620 -5.856 1.00 0.00 C ATOM 212 O LYS A 535 -9.144 -1.877 -4.951 1.00 0.00 O ATOM 213 CB LYS A 535 -7.171 -2.300 -7.757 1.00 0.00 C ATOM 214 CG LYS A 535 -7.056 -2.575 -9.246 1.00 0.00 C ATOM 215 CD LYS A 535 -5.796 -3.361 -9.572 1.00 0.00 C ATOM 216 CE LYS A 535 -5.776 -3.803 -11.027 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.856 -4.954 -11.244 1.00 0.00 N ATOM 0 H LYS A 535 -8.214 -0.043 -7.163 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.285 -2.660 -7.929 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.589 -1.411 -7.514 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.729 -3.131 -7.207 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.931 -3.132 -9.583 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.049 -1.632 -9.792 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.919 -2.747 -9.365 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.733 -4.235 -8.924 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.784 -4.080 -11.336 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.468 -2.968 -11.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.870 -5.226 -12.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -3.890 -4.682 -10.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -5.165 -5.759 -10.663 1.00 0.00 H new ATOM 231 N ALA A 536 -8.467 -3.901 -5.664 1.00 0.00 N ATOM 232 CA ALA A 536 -8.569 -4.519 -4.348 1.00 0.00 C ATOM 233 C ALA A 536 -7.538 -5.631 -4.183 1.00 0.00 C ATOM 234 O ALA A 536 -7.249 -6.368 -5.126 1.00 0.00 O ATOM 235 CB ALA A 536 -9.973 -5.062 -4.127 1.00 0.00 C ATOM 0 H ALA A 536 -8.153 -4.530 -6.403 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.365 -3.755 -3.598 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.035 -5.521 -3.140 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.693 -4.247 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.199 -5.808 -4.889 1.00 0.00 H new ATOM 241 N PHE A 537 -6.986 -5.746 -2.980 1.00 0.00 N ATOM 242 CA PHE A 537 -5.985 -6.767 -2.692 1.00 0.00 C ATOM 243 C PHE A 537 -6.187 -7.348 -1.296 1.00 0.00 C ATOM 244 O PHE A 537 -5.868 -6.708 -0.294 1.00 0.00 O ATOM 245 CB PHE A 537 -4.578 -6.180 -2.815 1.00 0.00 C ATOM 246 CG PHE A 537 -4.335 -5.471 -4.116 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.887 -4.223 -4.354 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.554 -6.053 -5.102 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.665 -3.569 -5.551 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.329 -5.403 -6.301 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.884 -4.159 -6.525 1.00 0.00 C ATOM 0 H PHE A 537 -7.215 -5.145 -2.188 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.101 -7.570 -3.420 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.411 -5.483 -1.994 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.848 -6.982 -2.706 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.498 -3.756 -3.596 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.116 -7.025 -4.932 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.102 -2.597 -5.725 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.720 -5.868 -7.062 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.708 -3.648 -7.460 1.00 0.00 H new ATOM 261 N SER A 538 -6.720 -8.564 -1.238 1.00 0.00 N ATOM 262 CA SER A 538 -6.968 -9.231 0.035 1.00 0.00 C ATOM 263 C SER A 538 -5.823 -8.982 1.011 1.00 0.00 C ATOM 264 O SER A 538 -6.027 -8.921 2.224 1.00 0.00 O ATOM 265 CB SER A 538 -7.153 -10.734 -0.180 1.00 0.00 C ATOM 266 OG SER A 538 -6.841 -11.459 0.997 1.00 0.00 O ATOM 0 H SER A 538 -6.989 -9.108 -2.058 1.00 0.00 H new ATOM 0 HA SER A 538 -7.882 -8.817 0.462 1.00 0.00 H new ATOM 0 HB2 SER A 538 -8.182 -10.939 -0.475 1.00 0.00 H new ATOM 0 HB3 SER A 538 -6.515 -11.069 -0.997 1.00 0.00 H new ATOM 0 HG SER A 538 -6.968 -12.417 0.835 1.00 0.00 H new ATOM 272 N PHE A 539 -4.616 -8.839 0.473 1.00 0.00 N ATOM 273 CA PHE A 539 -3.436 -8.598 1.296 1.00 0.00 C ATOM 274 C PHE A 539 -3.043 -7.125 1.264 1.00 0.00 C ATOM 275 O PHE A 539 -3.014 -6.500 0.203 1.00 0.00 O ATOM 276 CB PHE A 539 -2.267 -9.460 0.813 1.00 0.00 C ATOM 277 CG PHE A 539 -2.294 -10.862 1.352 1.00 0.00 C ATOM 278 CD1 PHE A 539 -3.435 -11.640 1.239 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.178 -11.402 1.970 1.00 0.00 C ATOM 280 CE1 PHE A 539 -3.462 -12.930 1.735 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.199 -12.692 2.467 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.343 -13.457 2.348 1.00 0.00 C ATOM 0 H PHE A 539 -4.429 -8.886 -0.529 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.678 -8.869 2.324 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.279 -9.498 -0.276 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.330 -8.985 1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -4.313 -11.234 0.758 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.281 -10.808 2.065 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -4.358 -13.525 1.643 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.322 -13.101 2.947 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.362 -14.466 2.734 1.00 0.00 H new ATOM 292 N LYS A 540 -2.741 -6.574 2.435 1.00 0.00 N ATOM 293 CA LYS A 540 -2.348 -5.174 2.544 1.00 0.00 C ATOM 294 C LYS A 540 -1.101 -4.892 1.713 1.00 0.00 C ATOM 295 O LYS A 540 -1.138 -4.106 0.767 1.00 0.00 O ATOM 296 CB LYS A 540 -2.093 -4.807 4.007 1.00 0.00 C ATOM 297 CG LYS A 540 -1.566 -3.395 4.197 1.00 0.00 C ATOM 298 CD LYS A 540 -1.651 -2.959 5.651 1.00 0.00 C ATOM 299 CE LYS A 540 -1.328 -1.481 5.809 1.00 0.00 C ATOM 300 NZ LYS A 540 0.139 -1.236 5.866 1.00 0.00 N ATOM 0 H LYS A 540 -2.761 -7.076 3.323 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.165 -4.563 2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.021 -4.918 4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.378 -5.513 4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.530 -3.344 3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.137 -2.706 3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -2.652 -3.157 6.033 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -0.959 -3.550 6.250 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -1.757 -0.925 4.975 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -1.795 -1.103 6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 0.338 -0.255 5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.480 -1.395 6.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 0.625 -1.887 5.217 1.00 0.00 H new ATOM 314 N SER A 541 0.003 -5.540 2.072 1.00 0.00 N ATOM 315 CA SER A 541 1.263 -5.358 1.360 1.00 0.00 C ATOM 316 C SER A 541 1.036 -5.334 -0.148 1.00 0.00 C ATOM 317 O SER A 541 1.516 -4.440 -0.844 1.00 0.00 O ATOM 318 CB SER A 541 2.244 -6.474 1.722 1.00 0.00 C ATOM 319 OG SER A 541 1.748 -7.739 1.321 1.00 0.00 O ATOM 0 H SER A 541 0.050 -6.196 2.852 1.00 0.00 H new ATOM 0 HA SER A 541 1.687 -4.400 1.661 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.205 -6.288 1.242 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.420 -6.473 2.798 1.00 0.00 H new ATOM 0 HG SER A 541 2.394 -8.435 1.562 1.00 0.00 H new ATOM 325 N GLN A 542 0.302 -6.324 -0.646 1.00 0.00 N ATOM 326 CA GLN A 542 0.012 -6.418 -2.072 1.00 0.00 C ATOM 327 C GLN A 542 -0.479 -5.081 -2.616 1.00 0.00 C ATOM 328 O GLN A 542 0.144 -4.492 -3.500 1.00 0.00 O ATOM 329 CB GLN A 542 -1.035 -7.503 -2.330 1.00 0.00 C ATOM 330 CG GLN A 542 -0.531 -8.911 -2.060 1.00 0.00 C ATOM 331 CD GLN A 542 -1.436 -9.978 -2.645 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.027 -9.791 -3.709 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.549 -11.105 -1.952 1.00 0.00 N ATOM 0 H GLN A 542 -0.103 -7.072 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 542 0.934 -6.683 -2.589 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.906 -7.312 -1.704 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.367 -7.437 -3.366 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.470 -9.021 -2.477 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.446 -9.062 -0.984 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -1.041 -11.217 -1.075 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.144 -11.858 -2.297 1.00 0.00 H new ATOM 342 N LEU A 543 -1.600 -4.607 -2.084 1.00 0.00 N ATOM 343 CA LEU A 543 -2.176 -3.338 -2.517 1.00 0.00 C ATOM 344 C LEU A 543 -1.104 -2.257 -2.610 1.00 0.00 C ATOM 345 O LEU A 543 -1.009 -1.548 -3.613 1.00 0.00 O ATOM 346 CB LEU A 543 -3.276 -2.898 -1.549 1.00 0.00 C ATOM 347 CG LEU A 543 -3.646 -1.415 -1.583 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.409 -1.084 -2.856 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.465 -1.041 -0.356 1.00 0.00 C ATOM 0 H LEU A 543 -2.128 -5.082 -1.352 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.608 -3.483 -3.507 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.173 -3.481 -1.760 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.963 -3.151 -0.536 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.726 -0.831 -1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.664 -0.024 -2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.788 -1.313 -3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.323 -1.677 -2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.719 0.018 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.380 -1.633 -0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -3.883 -1.240 0.544 1.00 0.00 H new ATOM 361 N ILE A 544 -0.297 -2.138 -1.561 1.00 0.00 N ATOM 362 CA ILE A 544 0.770 -1.146 -1.527 1.00 0.00 C ATOM 363 C ILE A 544 1.712 -1.311 -2.714 1.00 0.00 C ATOM 364 O ILE A 544 2.175 -0.328 -3.294 1.00 0.00 O ATOM 365 CB ILE A 544 1.585 -1.241 -0.223 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.658 -1.140 0.991 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.644 -0.149 -0.180 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.323 -1.531 2.292 1.00 0.00 C ATOM 0 H ILE A 544 -0.362 -2.716 -0.723 1.00 0.00 H new ATOM 0 HA ILE A 544 0.293 -0.167 -1.578 1.00 0.00 H new ATOM 0 HB ILE A 544 2.087 -2.208 -0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.290 -0.117 1.073 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.210 -1.779 0.829 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.212 -0.229 0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.318 -0.262 -1.029 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.162 0.827 -0.227 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.608 -1.436 3.109 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.667 -2.564 2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.174 -0.876 2.477 1.00 0.00 H new ATOM 380 N ILE A 545 1.991 -2.560 -3.072 1.00 0.00 N ATOM 381 CA ILE A 545 2.875 -2.854 -4.193 1.00 0.00 C ATOM 382 C ILE A 545 2.269 -2.381 -5.510 1.00 0.00 C ATOM 383 O ILE A 545 2.987 -1.991 -6.432 1.00 0.00 O ATOM 384 CB ILE A 545 3.178 -4.361 -4.292 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.890 -4.844 -3.026 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.021 -4.652 -5.524 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.980 -6.350 -2.922 1.00 0.00 C ATOM 0 H ILE A 545 1.618 -3.385 -2.602 1.00 0.00 H new ATOM 0 HA ILE A 545 3.805 -2.316 -4.010 1.00 0.00 H new ATOM 0 HB ILE A 545 2.236 -4.901 -4.385 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.896 -4.425 -3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.364 -4.458 -2.153 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.227 -5.721 -5.580 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.480 -4.339 -6.417 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.961 -4.105 -5.459 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.496 -6.621 -2.001 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.976 -6.775 -2.914 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.533 -6.741 -3.776 1.00 0.00 H new ATOM 399 N HIS A 546 0.943 -2.418 -5.592 1.00 0.00 N ATOM 400 CA HIS A 546 0.239 -1.990 -6.796 1.00 0.00 C ATOM 401 C HIS A 546 0.218 -0.469 -6.902 1.00 0.00 C ATOM 402 O HIS A 546 0.533 0.093 -7.950 1.00 0.00 O ATOM 403 CB HIS A 546 -1.191 -2.533 -6.796 1.00 0.00 C ATOM 404 CG HIS A 546 -2.153 -1.684 -7.568 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.287 -1.755 -8.939 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.034 -0.744 -7.153 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.206 -0.893 -9.334 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.676 -0.267 -8.270 1.00 0.00 N ATOM 0 H HIS A 546 0.334 -2.740 -4.839 1.00 0.00 H new ATOM 0 HA HIS A 546 0.771 -2.389 -7.659 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.189 -3.539 -7.216 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.539 -2.618 -5.766 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.201 -0.428 -6.134 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.520 -0.728 -10.354 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.398 0.453 -8.277 1.00 0.00 H new ATOM 416 N GLN A 547 -0.155 0.191 -5.810 1.00 0.00 N ATOM 417 CA GLN A 547 -0.218 1.647 -5.782 1.00 0.00 C ATOM 418 C GLN A 547 1.060 2.259 -6.346 1.00 0.00 C ATOM 419 O GLN A 547 1.082 3.426 -6.736 1.00 0.00 O ATOM 420 CB GLN A 547 -0.447 2.142 -4.353 1.00 0.00 C ATOM 421 CG GLN A 547 -1.887 2.007 -3.885 1.00 0.00 C ATOM 422 CD GLN A 547 -2.046 2.272 -2.401 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.065 2.490 -1.689 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.286 2.255 -1.926 1.00 0.00 N ATOM 0 H GLN A 547 -0.418 -0.260 -4.934 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.055 1.960 -6.406 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.200 1.584 -3.676 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.149 3.189 -4.288 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.513 2.703 -4.443 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.246 1.003 -4.111 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.070 2.070 -2.552 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.455 2.427 -0.935 1.00 0.00 H new ATOM 433 N ARG A 548 2.123 1.462 -6.385 1.00 0.00 N ATOM 434 CA ARG A 548 3.406 1.926 -6.900 1.00 0.00 C ATOM 435 C ARG A 548 3.258 2.475 -8.315 1.00 0.00 C ATOM 436 O ARG A 548 4.016 3.350 -8.735 1.00 0.00 O ATOM 437 CB ARG A 548 4.427 0.786 -6.888 1.00 0.00 C ATOM 438 CG ARG A 548 4.823 0.337 -5.490 1.00 0.00 C ATOM 439 CD ARG A 548 6.114 -0.465 -5.508 1.00 0.00 C ATOM 440 NE ARG A 548 6.035 -1.609 -6.412 1.00 0.00 N ATOM 441 CZ ARG A 548 6.960 -2.560 -6.477 1.00 0.00 C ATOM 442 NH1 ARG A 548 8.029 -2.505 -5.693 1.00 0.00 N ATOM 443 NH2 ARG A 548 6.818 -3.570 -7.325 1.00 0.00 N ATOM 0 H ARG A 548 2.121 0.493 -6.067 1.00 0.00 H new ATOM 0 HA ARG A 548 3.760 2.729 -6.253 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.015 -0.065 -7.431 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.321 1.104 -7.425 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.944 1.209 -4.847 1.00 0.00 H new ATOM 0 HG3 ARG A 548 4.024 -0.267 -5.061 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.938 0.181 -5.812 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.338 -0.814 -4.500 1.00 0.00 H new ATOM 0 HE ARG A 548 5.225 -1.682 -7.027 1.00 0.00 H new ATOM 0 HH11 ARG A 548 8.142 -1.731 -5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 548 8.738 -3.237 -5.745 1.00 0.00 H new ATOM 0 HH21 ARG A 548 5.997 -3.617 -7.929 1.00 0.00 H new ATOM 0 HH22 ARG A 548 7.530 -4.299 -7.373 1.00 0.00 H new ATOM 457 N ILE A 549 2.278 1.955 -9.046 1.00 0.00 N ATOM 458 CA ILE A 549 2.030 2.394 -10.414 1.00 0.00 C ATOM 459 C ILE A 549 1.471 3.812 -10.444 1.00 0.00 C ATOM 460 O ILE A 549 1.649 4.541 -11.420 1.00 0.00 O ATOM 461 CB ILE A 549 1.050 1.452 -11.139 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.368 1.640 -10.595 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.495 0.005 -10.985 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.425 0.920 -11.403 1.00 0.00 C ATOM 0 H ILE A 549 1.643 1.229 -8.714 1.00 0.00 H new ATOM 0 HA ILE A 549 2.990 2.374 -10.930 1.00 0.00 H new ATOM 0 HB ILE A 549 1.048 1.700 -12.200 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.404 1.284 -9.565 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.602 2.704 -10.572 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.793 -0.649 -11.502 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.489 -0.118 -11.415 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.522 -0.257 -9.927 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.405 1.097 -10.960 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.417 1.293 -12.427 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.216 -0.150 -11.405 1.00 0.00 H new ATOM 476 N HIS A 550 0.794 4.198 -9.366 1.00 0.00 N ATOM 477 CA HIS A 550 0.210 5.531 -9.268 1.00 0.00 C ATOM 478 C HIS A 550 1.256 6.551 -8.825 1.00 0.00 C ATOM 479 O HIS A 550 1.473 7.563 -9.491 1.00 0.00 O ATOM 480 CB HIS A 550 -0.962 5.526 -8.286 1.00 0.00 C ATOM 481 CG HIS A 550 -2.092 4.638 -8.708 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.723 4.752 -9.928 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.703 3.617 -8.064 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.675 3.840 -10.016 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.683 3.138 -8.898 1.00 0.00 N ATOM 0 H HIS A 550 0.637 3.607 -8.550 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.154 5.815 -10.255 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.604 5.205 -7.308 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.334 6.544 -8.171 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.464 3.248 -7.078 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.334 3.694 -10.859 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.315 2.365 -8.688 1.00 0.00 H new