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= -1.38 USER MOD Set 1.2: A 533 CYS SG : rot -52:sc= 0.24 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -3.81! C(o=-5.7!,f=-8.3!) USER MOD Set 1.4: A 547 GLN : amide:sc= -0.0266 K(o=-5.7,f=-7!) USER MOD Set 1.5: A 550 HIS : no HD1:sc= -0.746 X(o=-5.7,f=-6) USER MOD Single : A 528 HIS :FLIP no HE2:sc= -4.32! F(o=-4.8,f=-4.3!) USER MOD Single : A 531 ASN : amide:sc=-4.76e-05 X(o=-4.8e-05,f=-0.087) USER MOD Single : A 532 ASN : amide:sc= -0.0669 K(o=-0.067,f=-0.67) 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= 0.0269 X(o=0.027,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.573 -6.439 1.240 1.00 0.00 N ATOM 104 CA LEU A 527 -9.801 -6.121 2.436 1.00 0.00 C ATOM 105 C LEU A 527 -9.049 -4.805 2.266 1.00 0.00 C ATOM 106 O LEU A 527 -9.096 -3.934 3.136 1.00 0.00 O ATOM 107 CB LEU A 527 -8.814 -7.249 2.744 1.00 0.00 C ATOM 108 CG LEU A 527 -9.333 -8.672 2.533 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.292 -9.690 2.969 1.00 0.00 C ATOM 110 CD2 LEU A 527 -10.636 -8.881 3.291 1.00 0.00 C ATOM 0 HA LEU A 527 -10.496 -6.016 3.269 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -7.929 -7.110 2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.493 -7.151 3.781 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.527 -8.814 1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -8.679 -10.697 2.811 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.383 -9.555 2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.066 -9.550 4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -10.991 -9.899 3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.467 -8.720 4.356 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.384 -8.174 2.931 1.00 0.00 H new ATOM 122 N HIS A 528 -8.358 -4.665 1.140 1.00 0.00 N ATOM 123 CA HIS A 528 -7.598 -3.453 0.854 1.00 0.00 C ATOM 124 C HIS A 528 -7.875 -2.960 -0.563 1.00 0.00 C ATOM 125 O HIS A 528 -7.445 -3.575 -1.539 1.00 0.00 O ATOM 126 CB HIS A 528 -6.102 -3.709 1.035 1.00 0.00 C ATOM 127 CG HIS A 528 -5.660 -3.693 2.466 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.668 -4.667 3.406 1.00 0.00 N flip ATOM 129 CD2 HIS A 528 -5.136 -2.574 3.079 1.00 0.00 C flip ATOM 130 CE1 HIS A 528 -5.153 -4.125 4.558 1.00 0.00 C flip ATOM 131 NE2 HIS A 528 -4.839 -2.861 4.334 1.00 0.00 N flip ATOM 0 H HIS A 528 -8.308 -5.376 0.410 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.914 -2.681 1.556 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -5.852 -4.675 0.597 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.543 -2.954 0.482 1.00 0.00 H new ATOM 0 HD1 HIS A 528 -5.996 -5.625 3.282 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -4.991 -1.613 2.607 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -5.025 -4.647 5.495 1.00 0.00 H new ATOM 139 N GLU A 529 -8.594 -1.847 -0.668 1.00 0.00 N ATOM 140 CA GLU A 529 -8.929 -1.274 -1.966 1.00 0.00 C ATOM 141 C GLU A 529 -8.025 -0.087 -2.286 1.00 0.00 C ATOM 142 O GLU A 529 -7.469 0.545 -1.386 1.00 0.00 O ATOM 143 CB GLU A 529 -10.394 -0.835 -1.993 1.00 0.00 C ATOM 144 CG GLU A 529 -10.872 -0.391 -3.365 1.00 0.00 C ATOM 145 CD GLU A 529 -12.263 0.211 -3.332 1.00 0.00 C ATOM 146 OE1 GLU A 529 -12.489 1.142 -2.531 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.127 -0.250 -4.108 1.00 0.00 O ATOM 0 H GLU A 529 -8.956 -1.324 0.130 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.774 -2.042 -2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.018 -1.660 -1.650 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.532 -0.016 -1.287 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.173 0.341 -3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -10.866 -1.245 -4.042 1.00 0.00 H new ATOM 154 N CYS A 530 -7.881 0.211 -3.573 1.00 0.00 N ATOM 155 CA CYS A 530 -7.045 1.321 -4.013 1.00 0.00 C ATOM 156 C CYS A 530 -7.875 2.588 -4.198 1.00 0.00 C ATOM 157 O CYS A 530 -8.799 2.623 -5.009 1.00 0.00 O ATOM 158 CB CYS A 530 -6.338 0.965 -5.322 1.00 0.00 C ATOM 159 SG CYS A 530 -4.914 2.033 -5.712 1.00 0.00 S ATOM 0 H CYS A 530 -8.333 -0.302 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.297 1.508 -3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.999 -0.070 -5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.057 1.024 -6.139 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.894 3.045 -4.896 1.00 0.00 H new ATOM 164 N ASN A 531 -7.538 3.625 -3.439 1.00 0.00 N ATOM 165 CA ASN A 531 -8.252 4.895 -3.519 1.00 0.00 C ATOM 166 C ASN A 531 -7.705 5.756 -4.654 1.00 0.00 C ATOM 167 O ASN A 531 -7.825 6.980 -4.630 1.00 0.00 O ATOM 168 CB ASN A 531 -8.143 5.649 -2.193 1.00 0.00 C ATOM 169 CG ASN A 531 -9.251 5.281 -1.226 1.00 0.00 C ATOM 170 OD1 ASN A 531 -10.434 5.401 -1.545 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.873 4.831 -0.035 1.00 0.00 N ATOM 0 H ASN A 531 -6.775 3.612 -2.762 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.301 4.682 -3.722 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -7.178 5.434 -1.734 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.173 6.722 -2.385 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -9.575 4.569 0.657 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.881 4.747 0.187 1.00 0.00 H new ATOM 178 N ASN A 532 -7.105 5.107 -5.646 1.00 0.00 N ATOM 179 CA ASN A 532 -6.539 5.813 -6.790 1.00 0.00 C ATOM 180 C ASN A 532 -7.242 5.406 -8.082 1.00 0.00 C ATOM 181 O ASN A 532 -7.724 6.255 -8.833 1.00 0.00 O ATOM 182 CB ASN A 532 -5.040 5.530 -6.900 1.00 0.00 C ATOM 183 CG ASN A 532 -4.213 6.437 -6.009 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.459 7.640 -5.931 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.226 5.861 -5.332 1.00 0.00 N ATOM 0 H ASN A 532 -6.998 4.093 -5.681 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.689 6.882 -6.637 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.849 4.491 -6.633 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.724 5.656 -7.936 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.636 6.420 -4.716 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -3.059 4.859 -5.428 1.00 0.00 H new ATOM 192 N CYS A 533 -7.296 4.103 -8.334 1.00 0.00 N ATOM 193 CA CYS A 533 -7.939 3.582 -9.534 1.00 0.00 C ATOM 194 C CYS A 533 -9.253 2.887 -9.189 1.00 0.00 C ATOM 195 O CYS A 533 -10.282 3.135 -9.816 1.00 0.00 O ATOM 196 CB CYS A 533 -7.007 2.605 -10.254 1.00 0.00 C ATOM 197 SG CYS A 533 -6.472 1.196 -9.231 1.00 0.00 S ATOM 0 H CYS A 533 -6.902 3.388 -7.723 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.155 4.422 -10.194 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.513 2.224 -11.141 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.125 3.147 -10.597 1.00 0.00 H new ATOM 0 HG CYS A 533 -5.983 1.635 -8.109 1.00 0.00 H new ATOM 202 N GLY A 534 -9.209 2.015 -8.187 1.00 0.00 N ATOM 203 CA GLY A 534 -10.402 1.297 -7.775 1.00 0.00 C ATOM 204 C GLY A 534 -10.192 -0.203 -7.738 1.00 0.00 C ATOM 205 O GLY A 534 -11.129 -0.975 -7.946 1.00 0.00 O ATOM 0 H GLY A 534 -8.369 1.792 -7.653 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.707 1.642 -6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.217 1.530 -8.460 1.00 0.00 H new ATOM 209 N LYS A 535 -8.958 -0.620 -7.474 1.00 0.00 N ATOM 210 CA LYS A 535 -8.627 -2.039 -7.411 1.00 0.00 C ATOM 211 C LYS A 535 -8.821 -2.580 -5.998 1.00 0.00 C ATOM 212 O LYS A 535 -9.021 -1.818 -5.053 1.00 0.00 O ATOM 213 CB LYS A 535 -7.182 -2.267 -7.862 1.00 0.00 C ATOM 214 CG LYS A 535 -7.042 -2.509 -9.355 1.00 0.00 C ATOM 215 CD LYS A 535 -5.730 -3.199 -9.687 1.00 0.00 C ATOM 216 CE LYS A 535 -5.831 -3.997 -10.978 1.00 0.00 C ATOM 217 NZ LYS A 535 -6.439 -5.338 -10.755 1.00 0.00 N ATOM 0 H LYS A 535 -8.171 0.005 -7.300 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.299 -2.574 -8.082 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.583 -1.400 -7.585 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.773 -3.122 -7.324 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.874 -3.120 -9.705 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.099 -1.559 -9.886 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.939 -2.454 -9.779 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.449 -3.862 -8.869 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.429 -3.443 -11.702 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -4.837 -4.116 -11.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -6.490 -5.851 -11.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -5.855 -5.877 -10.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -7.397 -5.225 -10.367 1.00 0.00 H new ATOM 231 N ALA A 536 -8.758 -3.901 -5.862 1.00 0.00 N ATOM 232 CA ALA A 536 -8.924 -4.543 -4.564 1.00 0.00 C ATOM 233 C ALA A 536 -7.829 -5.576 -4.319 1.00 0.00 C ATOM 234 O ALA A 536 -7.378 -6.250 -5.246 1.00 0.00 O ATOM 235 CB ALA A 536 -10.296 -5.193 -4.468 1.00 0.00 C ATOM 0 H ALA A 536 -8.593 -4.547 -6.634 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.843 -3.776 -3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.406 -5.669 -3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -11.068 -4.433 -4.590 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.399 -5.944 -5.252 1.00 0.00 H new ATOM 241 N PHE A 537 -7.404 -5.695 -3.066 1.00 0.00 N ATOM 242 CA PHE A 537 -6.360 -6.645 -2.700 1.00 0.00 C ATOM 243 C PHE A 537 -6.616 -7.228 -1.313 1.00 0.00 C ATOM 244 O PHE A 537 -6.836 -6.493 -0.350 1.00 0.00 O ATOM 245 CB PHE A 537 -4.989 -5.967 -2.734 1.00 0.00 C ATOM 246 CG PHE A 537 -4.691 -5.282 -4.038 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.144 -3.995 -4.278 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.959 -5.926 -5.023 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.872 -3.363 -5.477 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.684 -5.299 -6.223 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.141 -4.015 -6.450 1.00 0.00 C ATOM 0 H PHE A 537 -7.766 -5.146 -2.287 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.374 -7.458 -3.425 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.934 -5.236 -1.928 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -4.219 -6.713 -2.540 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.716 -3.480 -3.520 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.599 -6.930 -4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.231 -2.360 -5.653 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -3.113 -5.812 -6.983 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.927 -3.522 -7.387 1.00 0.00 H new ATOM 261 N SER A 538 -6.587 -8.553 -1.220 1.00 0.00 N ATOM 262 CA SER A 538 -6.821 -9.236 0.047 1.00 0.00 C ATOM 263 C SER A 538 -5.535 -9.321 0.864 1.00 0.00 C ATOM 264 O SER A 538 -5.374 -10.210 1.700 1.00 0.00 O ATOM 265 CB SER A 538 -7.374 -10.641 -0.200 1.00 0.00 C ATOM 266 OG SER A 538 -8.779 -10.611 -0.379 1.00 0.00 O ATOM 0 H SER A 538 -6.404 -9.175 -2.007 1.00 0.00 H new ATOM 0 HA SER A 538 -7.553 -8.659 0.612 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.901 -11.072 -1.082 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.125 -11.287 0.642 1.00 0.00 H new ATOM 0 HG SER A 538 -9.108 -11.520 -0.537 1.00 0.00 H new ATOM 272 N PHE A 539 -4.621 -8.388 0.616 1.00 0.00 N ATOM 273 CA PHE A 539 -3.349 -8.356 1.327 1.00 0.00 C ATOM 274 C PHE A 539 -2.781 -6.940 1.363 1.00 0.00 C ATOM 275 O PHE A 539 -2.269 -6.438 0.362 1.00 0.00 O ATOM 276 CB PHE A 539 -2.346 -9.303 0.664 1.00 0.00 C ATOM 277 CG PHE A 539 -2.377 -10.696 1.224 1.00 0.00 C ATOM 278 CD1 PHE A 539 -1.689 -11.004 2.387 1.00 0.00 C ATOM 279 CD2 PHE A 539 -3.092 -11.697 0.588 1.00 0.00 C ATOM 280 CE1 PHE A 539 -1.716 -12.285 2.906 1.00 0.00 C ATOM 281 CE2 PHE A 539 -3.123 -12.980 1.102 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.433 -13.275 2.262 1.00 0.00 C ATOM 0 H PHE A 539 -4.738 -7.644 -0.072 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.526 -8.684 2.351 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.551 -9.345 -0.406 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.342 -8.895 0.780 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -1.125 -10.235 2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -3.632 -11.473 -0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -1.177 -12.512 3.814 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -3.686 -13.751 0.597 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.454 -14.277 2.664 1.00 0.00 H new ATOM 292 N LYS A 540 -2.875 -6.300 2.523 1.00 0.00 N ATOM 293 CA LYS A 540 -2.372 -4.942 2.692 1.00 0.00 C ATOM 294 C LYS A 540 -1.110 -4.723 1.863 1.00 0.00 C ATOM 295 O LYS A 540 -1.043 -3.802 1.049 1.00 0.00 O ATOM 296 CB LYS A 540 -2.079 -4.665 4.169 1.00 0.00 C ATOM 297 CG LYS A 540 -1.703 -3.221 4.454 1.00 0.00 C ATOM 298 CD LYS A 540 -2.106 -2.807 5.859 1.00 0.00 C ATOM 299 CE LYS A 540 -1.091 -3.276 6.890 1.00 0.00 C ATOM 300 NZ LYS A 540 -1.527 -2.963 8.280 1.00 0.00 N ATOM 0 H LYS A 540 -3.296 -6.701 3.361 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.139 -4.250 2.344 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -2.957 -4.927 4.760 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.268 -5.315 4.498 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.628 -3.093 4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.187 -2.568 3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -2.200 -1.722 5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -3.085 -3.223 6.095 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.942 -4.351 6.790 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -0.129 -2.801 6.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 -0.809 -3.298 8.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -1.645 -1.935 8.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -2.432 -3.437 8.475 1.00 0.00 H new ATOM 314 N SER A 541 -0.113 -5.576 2.075 1.00 0.00 N ATOM 315 CA SER A 541 1.148 -5.473 1.349 1.00 0.00 C ATOM 316 C SER A 541 0.902 -5.364 -0.153 1.00 0.00 C ATOM 317 O SER A 541 1.401 -4.451 -0.809 1.00 0.00 O ATOM 318 CB SER A 541 2.032 -6.686 1.646 1.00 0.00 C ATOM 319 OG SER A 541 2.825 -6.468 2.800 1.00 0.00 O ATOM 0 H SER A 541 -0.154 -6.346 2.743 1.00 0.00 H new ATOM 0 HA SER A 541 1.659 -4.570 1.683 1.00 0.00 H new ATOM 0 HB2 SER A 541 1.408 -7.568 1.791 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.677 -6.888 0.791 1.00 0.00 H new ATOM 0 HG SER A 541 3.380 -7.258 2.970 1.00 0.00 H new ATOM 325 N GLN A 542 0.129 -6.303 -0.689 1.00 0.00 N ATOM 326 CA GLN A 542 -0.182 -6.314 -2.114 1.00 0.00 C ATOM 327 C GLN A 542 -0.624 -4.932 -2.585 1.00 0.00 C ATOM 328 O GLN A 542 -0.002 -4.337 -3.465 1.00 0.00 O ATOM 329 CB GLN A 542 -1.277 -7.341 -2.410 1.00 0.00 C ATOM 330 CG GLN A 542 -0.788 -8.779 -2.372 1.00 0.00 C ATOM 331 CD GLN A 542 -1.621 -9.702 -3.240 1.00 0.00 C ATOM 332 OE1 GLN A 542 -1.816 -9.448 -4.429 1.00 0.00 O ATOM 333 NE2 GLN A 542 -2.118 -10.782 -2.648 1.00 0.00 N ATOM 0 H GLN A 542 -0.293 -7.065 -0.159 1.00 0.00 H new ATOM 0 HA GLN A 542 0.722 -6.591 -2.656 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.082 -7.220 -1.685 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.700 -7.136 -3.393 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.250 -8.815 -2.702 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.808 -9.138 -1.343 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -1.931 -10.954 -1.660 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.686 -11.440 -3.181 1.00 0.00 H new ATOM 342 N LEU A 543 -1.701 -4.427 -1.993 1.00 0.00 N ATOM 343 CA LEU A 543 -2.226 -3.115 -2.352 1.00 0.00 C ATOM 344 C LEU A 543 -1.104 -2.086 -2.447 1.00 0.00 C ATOM 345 O LEU A 543 -1.054 -1.293 -3.387 1.00 0.00 O ATOM 346 CB LEU A 543 -3.264 -2.661 -1.324 1.00 0.00 C ATOM 347 CG LEU A 543 -3.763 -1.222 -1.464 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.474 -1.030 -2.795 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.684 -0.862 -0.308 1.00 0.00 C ATOM 0 H LEU A 543 -2.227 -4.906 -1.263 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.702 -3.197 -3.329 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.123 -3.330 -1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.837 -2.781 -0.328 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.901 -0.555 -1.437 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.822 -0.000 -2.876 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.784 -1.245 -3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.327 -1.707 -2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.029 0.165 -0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.542 -1.535 -0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.142 -0.958 0.633 1.00 0.00 H new ATOM 361 N ILE A 544 -0.205 -2.107 -1.468 1.00 0.00 N ATOM 362 CA ILE A 544 0.918 -1.178 -1.444 1.00 0.00 C ATOM 363 C ILE A 544 1.820 -1.374 -2.658 1.00 0.00 C ATOM 364 O ILE A 544 2.306 -0.407 -3.245 1.00 0.00 O ATOM 365 CB ILE A 544 1.757 -1.343 -0.163 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.865 -1.229 1.075 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.868 -0.305 -0.120 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.559 -1.631 2.358 1.00 0.00 C ATOM 0 H ILE A 544 -0.233 -2.757 -0.682 1.00 0.00 H new ATOM 0 HA ILE A 544 0.497 -0.173 -1.466 1.00 0.00 H new ATOM 0 HB ILE A 544 2.212 -2.333 -0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.515 -0.201 1.167 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.017 -1.855 0.937 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.452 -0.435 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.516 -0.430 -0.987 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.433 0.694 -0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.868 -1.525 3.194 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.885 -2.669 2.286 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.425 -0.989 2.520 1.00 0.00 H new ATOM 380 N ILE A 545 2.038 -2.631 -3.029 1.00 0.00 N ATOM 381 CA ILE A 545 2.879 -2.954 -4.175 1.00 0.00 C ATOM 382 C ILE A 545 2.242 -2.477 -5.476 1.00 0.00 C ATOM 383 O ILE A 545 2.936 -2.047 -6.399 1.00 0.00 O ATOM 384 CB ILE A 545 3.144 -4.468 -4.271 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.910 -4.953 -3.039 1.00 0.00 C ATOM 386 CG2 ILE A 545 3.915 -4.791 -5.542 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.942 -6.459 -2.901 1.00 0.00 C ATOM 0 H ILE A 545 1.644 -3.442 -2.553 1.00 0.00 H new ATOM 0 HA ILE A 545 3.827 -2.437 -4.026 1.00 0.00 H new ATOM 0 HB ILE A 545 2.187 -4.988 -4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.933 -4.579 -3.087 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.455 -4.524 -2.146 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.095 -5.865 -5.596 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.335 -4.476 -6.409 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.869 -4.264 -5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.502 -6.731 -2.006 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.923 -6.839 -2.821 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.424 -6.894 -3.776 1.00 0.00 H new ATOM 399 N HIS A 546 0.917 -2.553 -5.542 1.00 0.00 N ATOM 400 CA HIS A 546 0.185 -2.127 -6.730 1.00 0.00 C ATOM 401 C HIS A 546 0.210 -0.607 -6.867 1.00 0.00 C ATOM 402 O HIS A 546 0.561 -0.077 -7.921 1.00 0.00 O ATOM 403 CB HIS A 546 -1.261 -2.621 -6.668 1.00 0.00 C ATOM 404 CG HIS A 546 -2.221 -1.760 -7.430 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.348 -1.807 -8.802 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.104 -0.827 -7.003 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.267 -0.939 -9.187 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.742 -0.332 -8.114 1.00 0.00 N ATOM 0 H HIS A 546 0.328 -2.905 -4.787 1.00 0.00 H new ATOM 0 HA HIS A 546 0.673 -2.561 -7.603 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.306 -3.637 -7.060 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.576 -2.668 -5.626 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.275 -0.528 -5.979 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.577 -0.757 -10.205 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.465 0.387 -8.111 1.00 0.00 H new ATOM 416 N GLN A 547 -0.164 0.085 -5.796 1.00 0.00 N ATOM 417 CA GLN A 547 -0.185 1.543 -5.799 1.00 0.00 C ATOM 418 C GLN A 547 1.119 2.105 -6.354 1.00 0.00 C ATOM 419 O GLN A 547 1.180 3.262 -6.771 1.00 0.00 O ATOM 420 CB GLN A 547 -0.422 2.074 -4.384 1.00 0.00 C ATOM 421 CG GLN A 547 -1.868 1.962 -3.927 1.00 0.00 C ATOM 422 CD GLN A 547 -2.033 2.234 -2.445 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.087 2.100 -1.668 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.239 2.619 -2.044 1.00 0.00 N ATOM 0 H GLN A 547 -0.456 -0.340 -4.916 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.002 1.868 -6.443 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.214 1.527 -3.688 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.116 3.119 -4.341 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.479 2.665 -4.492 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.240 0.963 -4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -3.995 2.717 -2.722 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.410 2.817 -1.058 1.00 0.00 H new ATOM 433 N ARG A 548 2.161 1.280 -6.356 1.00 0.00 N ATOM 434 CA ARG A 548 3.465 1.695 -6.858 1.00 0.00 C ATOM 435 C ARG A 548 3.356 2.212 -8.290 1.00 0.00 C ATOM 436 O ARG A 548 4.258 2.889 -8.785 1.00 0.00 O ATOM 437 CB ARG A 548 4.453 0.529 -6.798 1.00 0.00 C ATOM 438 CG ARG A 548 4.643 -0.038 -5.401 1.00 0.00 C ATOM 439 CD ARG A 548 5.612 -1.209 -5.402 1.00 0.00 C ATOM 440 NE ARG A 548 6.194 -1.439 -4.082 1.00 0.00 N ATOM 441 CZ ARG A 548 7.254 -0.783 -3.622 1.00 0.00 C ATOM 442 NH1 ARG A 548 7.844 0.139 -4.370 1.00 0.00 N ATOM 443 NH2 ARG A 548 7.725 -1.048 -2.410 1.00 0.00 N ATOM 0 H ARG A 548 2.127 0.319 -6.015 1.00 0.00 H new ATOM 0 HA ARG A 548 3.830 2.504 -6.225 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.105 -0.265 -7.459 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.418 0.862 -7.180 1.00 0.00 H new ATOM 0 HG2 ARG A 548 5.015 0.743 -4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.681 -0.361 -5.004 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.093 -2.109 -5.731 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.409 -1.020 -6.121 1.00 0.00 H new ATOM 0 HE ARG A 548 5.763 -2.141 -3.481 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.484 0.347 -5.302 1.00 0.00 H new ATOM 0 HH12 ARG A 548 8.658 0.641 -4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 548 7.273 -1.756 -1.831 1.00 0.00 H new ATOM 0 HH22 ARG A 548 8.539 -0.544 -2.058 1.00 0.00 H new ATOM 457 N ILE A 549 2.249 1.887 -8.948 1.00 0.00 N ATOM 458 CA ILE A 549 2.024 2.318 -10.322 1.00 0.00 C ATOM 459 C ILE A 549 1.532 3.761 -10.371 1.00 0.00 C ATOM 460 O ILE A 549 1.766 4.475 -11.347 1.00 0.00 O ATOM 461 CB ILE A 549 1.001 1.414 -11.035 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.392 1.609 -10.433 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.426 -0.043 -10.941 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.497 0.976 -11.249 1.00 0.00 C ATOM 0 H ILE A 549 1.494 1.327 -8.552 1.00 0.00 H new ATOM 0 HA ILE A 549 2.982 2.245 -10.837 1.00 0.00 H new ATOM 0 HB ILE A 549 0.963 1.693 -12.088 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.407 1.188 -9.428 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.590 2.676 -10.334 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.693 -0.669 -11.449 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.401 -0.169 -11.413 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.490 -0.337 -9.893 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.456 1.154 -10.763 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.509 1.414 -12.247 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.323 -0.097 -11.326 1.00 0.00 H new ATOM 476 N HIS A 550 0.850 4.185 -9.312 1.00 0.00 N ATOM 477 CA HIS A 550 0.327 5.544 -9.233 1.00 0.00 C ATOM 478 C HIS A 550 1.406 6.515 -8.764 1.00 0.00 C ATOM 479 O HIS A 550 1.770 7.449 -9.480 1.00 0.00 O ATOM 480 CB HIS A 550 -0.871 5.597 -8.284 1.00 0.00 C ATOM 481 CG HIS A 550 -1.996 4.695 -8.688 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.613 4.767 -9.919 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.614 3.695 -8.016 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.563 3.851 -9.986 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.584 3.187 -8.845 1.00 0.00 N ATOM 0 H HIS A 550 0.647 3.607 -8.497 1.00 0.00 H new ATOM 0 HA HIS A 550 0.004 5.842 -10.231 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.542 5.326 -7.281 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.238 6.622 -8.233 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.387 3.359 -7.015 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.212 3.675 -10.831 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.218 2.421 -8.616 1.00 0.00 H new