USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 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 -133:sc= -0.732 USER MOD Set 1.2: A 533 CYS SG : rot 180:sc= 0.0873 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -3.06 K(o=-4.2,f=-6.6) USER MOD Set 1.4: A 550 HIS : no HD1:sc= -0.452 K(o=-4.2,f=-5.5) USER MOD Single : A 528 HIS : no HD1:sc= -4.29! C(o=-4.3!,f=-3.9!) USER MOD Single : A 531 ASN :FLIP amide:sc= -0.0917! F(o=-1.3,f=-0.092!) USER MOD Single : A 532 ASN : amide:sc= 0 X(o=0,f=0) 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+ -176:sc= -0.452 (180deg=-0.497) USER MOD Single : A 541 SER OG : rot 180:sc= -0.103 USER MOD Single : A 542 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.7!) USER MOD Single : A 547 GLN :FLIP amide:sc= -0.856 F(o=-2.1!,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.879 -6.025 1.334 1.00 0.00 N ATOM 104 CA LEU A 527 -10.012 -5.800 2.486 1.00 0.00 C ATOM 105 C LEU A 527 -9.161 -4.549 2.290 1.00 0.00 C ATOM 106 O LEU A 527 -9.076 -3.699 3.177 1.00 0.00 O ATOM 107 CB LEU A 527 -9.110 -7.014 2.715 1.00 0.00 C ATOM 108 CG LEU A 527 -9.745 -8.380 2.455 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.847 -9.493 2.973 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.121 -8.460 3.099 1.00 0.00 C ATOM 0 HA LEU A 527 -10.643 -5.654 3.362 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.233 -6.916 2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.757 -6.990 3.746 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.862 -8.506 1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.315 -10.458 2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.883 -9.449 2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.698 -9.371 4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.558 -9.439 2.904 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -11.028 -8.312 4.175 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.764 -7.686 2.681 1.00 0.00 H new ATOM 122 N HIS A 528 -8.534 -4.443 1.123 1.00 0.00 N ATOM 123 CA HIS A 528 -7.692 -3.294 0.809 1.00 0.00 C ATOM 124 C HIS A 528 -7.976 -2.780 -0.598 1.00 0.00 C ATOM 125 O HIS A 528 -7.463 -3.316 -1.580 1.00 0.00 O ATOM 126 CB HIS A 528 -6.215 -3.668 0.939 1.00 0.00 C ATOM 127 CG HIS A 528 -5.741 -3.752 2.358 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.079 -2.722 2.993 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.838 -4.751 3.265 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.788 -3.085 4.229 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.238 -4.312 4.420 1.00 0.00 N ATOM 0 H HIS A 528 -8.593 -5.139 0.379 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.923 -2.500 1.520 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.048 -4.628 0.451 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.614 -2.931 0.407 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.301 -5.714 3.110 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.270 -2.481 4.959 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.154 -4.847 5.285 1.00 0.00 H new ATOM 139 N GLU A 529 -8.798 -1.738 -0.688 1.00 0.00 N ATOM 140 CA GLU A 529 -9.151 -1.154 -1.976 1.00 0.00 C ATOM 141 C GLU A 529 -8.262 0.045 -2.292 1.00 0.00 C ATOM 142 O GLU A 529 -7.983 0.872 -1.423 1.00 0.00 O ATOM 143 CB GLU A 529 -10.621 -0.728 -1.982 1.00 0.00 C ATOM 144 CG GLU A 529 -11.126 -0.301 -3.350 1.00 0.00 C ATOM 145 CD GLU A 529 -12.479 0.380 -3.286 1.00 0.00 C ATOM 146 OE1 GLU A 529 -12.566 1.473 -2.689 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.451 -0.181 -3.835 1.00 0.00 O ATOM 0 H GLU A 529 -9.231 -1.282 0.115 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.996 -1.912 -2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.232 -1.555 -1.621 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.754 0.096 -1.281 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.403 0.377 -3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.194 -1.175 -3.997 1.00 0.00 H new ATOM 154 N CYS A 530 -7.819 0.133 -3.542 1.00 0.00 N ATOM 155 CA CYS A 530 -6.960 1.229 -3.974 1.00 0.00 C ATOM 156 C CYS A 530 -7.760 2.519 -4.128 1.00 0.00 C ATOM 157 O CYS A 530 -8.755 2.561 -4.851 1.00 0.00 O ATOM 158 CB CYS A 530 -6.277 0.878 -5.297 1.00 0.00 C ATOM 159 SG CYS A 530 -4.835 1.920 -5.689 1.00 0.00 S ATOM 0 H CYS A 530 -8.041 -0.542 -4.274 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.198 1.384 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.960 -0.165 -5.265 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.005 0.965 -6.104 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.912 2.321 -6.923 1.00 0.00 H new ATOM 164 N ASN A 531 -7.318 3.569 -3.444 1.00 0.00 N ATOM 165 CA ASN A 531 -7.992 4.860 -3.505 1.00 0.00 C ATOM 166 C ASN A 531 -7.433 5.714 -4.638 1.00 0.00 C ATOM 167 O ASN A 531 -7.341 6.935 -4.522 1.00 0.00 O ATOM 168 CB ASN A 531 -7.844 5.600 -2.173 1.00 0.00 C ATOM 169 CG ASN A 531 -8.816 6.756 -2.043 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.863 6.563 -1.249 1.00 0.00 O flip ATOM 171 ND2 ASN A 531 -8.628 7.811 -2.649 1.00 0.00 N flip ATOM 0 H ASN A 531 -6.496 3.551 -2.841 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.050 4.680 -3.698 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -8.004 4.901 -1.352 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -6.824 5.974 -2.080 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -7.810 7.916 -3.249 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -9.291 8.580 -2.551 1.00 0.00 H new ATOM 178 N ASN A 532 -7.060 5.061 -5.735 1.00 0.00 N ATOM 179 CA ASN A 532 -6.509 5.760 -6.890 1.00 0.00 C ATOM 180 C ASN A 532 -7.199 5.315 -8.175 1.00 0.00 C ATOM 181 O ASN A 532 -7.614 6.141 -8.989 1.00 0.00 O ATOM 182 CB ASN A 532 -5.003 5.509 -6.994 1.00 0.00 C ATOM 183 CG ASN A 532 -4.191 6.547 -6.243 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.784 6.327 -5.102 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.952 7.687 -6.882 1.00 0.00 N ATOM 0 H ASN A 532 -7.130 4.050 -5.848 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.684 6.827 -6.755 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.774 4.518 -6.601 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.709 5.511 -8.043 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -3.412 8.423 -6.427 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -4.309 7.826 -7.827 1.00 0.00 H new ATOM 192 N CYS A 533 -7.320 4.004 -8.352 1.00 0.00 N ATOM 193 CA CYS A 533 -7.960 3.447 -9.538 1.00 0.00 C ATOM 194 C CYS A 533 -9.269 2.752 -9.173 1.00 0.00 C ATOM 195 O CYS A 533 -10.295 2.960 -9.819 1.00 0.00 O ATOM 196 CB CYS A 533 -7.022 2.459 -10.233 1.00 0.00 C ATOM 197 SG CYS A 533 -6.494 1.069 -9.180 1.00 0.00 S ATOM 0 H CYS A 533 -6.983 3.306 -7.688 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.182 4.268 -10.220 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.520 2.062 -11.117 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.138 2.995 -10.579 1.00 0.00 H new ATOM 0 HG CYS A 533 -5.705 0.288 -9.856 1.00 0.00 H new ATOM 202 N GLY A 534 -9.225 1.926 -8.133 1.00 0.00 N ATOM 203 CA GLY A 534 -10.413 1.213 -7.700 1.00 0.00 C ATOM 204 C GLY A 534 -10.200 -0.287 -7.642 1.00 0.00 C ATOM 205 O GLY A 534 -11.128 -1.063 -7.870 1.00 0.00 O ATOM 0 H GLY A 534 -8.388 1.737 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.710 1.573 -6.715 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.234 1.434 -8.382 1.00 0.00 H new ATOM 209 N LYS A 535 -8.974 -0.697 -7.338 1.00 0.00 N ATOM 210 CA LYS A 535 -8.640 -2.114 -7.250 1.00 0.00 C ATOM 211 C LYS A 535 -8.823 -2.630 -5.827 1.00 0.00 C ATOM 212 O LYS A 535 -9.191 -1.876 -4.926 1.00 0.00 O ATOM 213 CB LYS A 535 -7.199 -2.349 -7.708 1.00 0.00 C ATOM 214 CG LYS A 535 -7.071 -2.630 -9.195 1.00 0.00 C ATOM 215 CD LYS A 535 -5.804 -3.408 -9.509 1.00 0.00 C ATOM 216 CE LYS A 535 -5.654 -3.650 -11.003 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.228 -3.820 -11.397 1.00 0.00 N ATOM 0 H LYS A 535 -8.194 -0.068 -7.148 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.317 -2.662 -7.905 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.600 -1.473 -7.460 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.782 -3.188 -7.151 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.939 -3.194 -9.536 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.067 -1.689 -9.745 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.938 -2.859 -9.140 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.823 -4.363 -8.985 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.217 -4.540 -11.285 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.085 -2.813 -11.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.168 -3.983 -12.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -3.695 -2.961 -11.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -3.823 -4.635 -10.893 1.00 0.00 H new ATOM 231 N ALA A 536 -8.563 -3.918 -5.630 1.00 0.00 N ATOM 232 CA ALA A 536 -8.696 -4.533 -4.316 1.00 0.00 C ATOM 233 C ALA A 536 -7.694 -5.668 -4.137 1.00 0.00 C ATOM 234 O ALA A 536 -7.531 -6.511 -5.019 1.00 0.00 O ATOM 235 CB ALA A 536 -10.115 -5.042 -4.112 1.00 0.00 C ATOM 0 H ALA A 536 -8.259 -4.556 -6.365 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.483 -3.773 -3.564 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.199 -5.499 -3.126 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.815 -4.209 -4.187 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.349 -5.783 -4.876 1.00 0.00 H new ATOM 241 N PHE A 537 -7.024 -5.685 -2.989 1.00 0.00 N ATOM 242 CA PHE A 537 -6.036 -6.716 -2.695 1.00 0.00 C ATOM 243 C PHE A 537 -6.241 -7.282 -1.293 1.00 0.00 C ATOM 244 O PHE A 537 -5.834 -6.676 -0.302 1.00 0.00 O ATOM 245 CB PHE A 537 -4.621 -6.149 -2.827 1.00 0.00 C ATOM 246 CG PHE A 537 -4.378 -5.439 -4.128 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.893 -4.172 -4.347 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.634 -6.038 -5.132 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.672 -3.516 -5.544 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.409 -5.388 -6.330 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.928 -4.125 -6.536 1.00 0.00 C ATOM 0 H PHE A 537 -7.148 -4.996 -2.247 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.165 -7.523 -3.416 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.437 -5.457 -2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.902 -6.962 -2.726 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.474 -3.691 -3.574 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.225 -7.025 -4.976 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.080 -2.529 -5.703 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.828 -5.867 -7.104 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.753 -3.614 -7.471 1.00 0.00 H new ATOM 261 N SER A 538 -6.875 -8.448 -1.219 1.00 0.00 N ATOM 262 CA SER A 538 -7.139 -9.094 0.062 1.00 0.00 C ATOM 263 C SER A 538 -6.003 -8.832 1.046 1.00 0.00 C ATOM 264 O SER A 538 -6.228 -8.696 2.249 1.00 0.00 O ATOM 265 CB SER A 538 -7.324 -10.600 -0.132 1.00 0.00 C ATOM 266 OG SER A 538 -8.455 -10.875 -0.940 1.00 0.00 O ATOM 0 H SER A 538 -7.215 -8.964 -2.030 1.00 0.00 H new ATOM 0 HA SER A 538 -8.056 -8.672 0.472 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.432 -11.023 -0.594 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.440 -11.083 0.838 1.00 0.00 H new ATOM 0 HG SER A 538 -8.550 -11.844 -1.050 1.00 0.00 H new ATOM 272 N PHE A 539 -4.782 -8.762 0.527 1.00 0.00 N ATOM 273 CA PHE A 539 -3.610 -8.518 1.359 1.00 0.00 C ATOM 274 C PHE A 539 -3.217 -7.044 1.325 1.00 0.00 C ATOM 275 O PHE A 539 -3.327 -6.383 0.292 1.00 0.00 O ATOM 276 CB PHE A 539 -2.437 -9.381 0.891 1.00 0.00 C ATOM 277 CG PHE A 539 -2.379 -10.726 1.556 1.00 0.00 C ATOM 278 CD1 PHE A 539 -3.428 -11.622 1.430 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.274 -11.095 2.307 1.00 0.00 C ATOM 280 CE1 PHE A 539 -3.378 -12.860 2.043 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.218 -12.333 2.921 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.271 -13.216 2.788 1.00 0.00 C ATOM 0 H PHE A 539 -4.578 -8.871 -0.467 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.862 -8.786 2.385 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.507 -9.521 -0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.505 -8.849 1.084 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -4.295 -11.350 0.846 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.447 -10.408 2.414 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -4.204 -13.548 1.939 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.352 -12.609 3.504 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.229 -14.184 3.266 1.00 0.00 H new ATOM 292 N LYS A 540 -2.758 -6.534 2.463 1.00 0.00 N ATOM 293 CA LYS A 540 -2.348 -5.139 2.567 1.00 0.00 C ATOM 294 C LYS A 540 -1.103 -4.874 1.725 1.00 0.00 C ATOM 295 O LYS A 540 -1.117 -4.032 0.828 1.00 0.00 O ATOM 296 CB LYS A 540 -2.076 -4.772 4.028 1.00 0.00 C ATOM 297 CG LYS A 540 -1.616 -3.338 4.219 1.00 0.00 C ATOM 298 CD LYS A 540 -1.080 -3.107 5.622 1.00 0.00 C ATOM 299 CE LYS A 540 -1.251 -1.658 6.053 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.502 -0.724 5.168 1.00 0.00 N ATOM 0 H LYS A 540 -2.661 -7.067 3.327 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.161 -4.519 2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -2.984 -4.934 4.610 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.317 -5.445 4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.841 -3.103 3.489 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.448 -2.660 4.030 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.600 -3.760 6.323 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -0.024 -3.376 5.658 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -2.310 -1.398 6.042 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -0.905 -1.541 7.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 -0.588 0.246 5.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.501 -0.997 5.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -0.895 -0.767 4.206 1.00 0.00 H new ATOM 314 N SER A 541 -0.029 -5.600 2.021 1.00 0.00 N ATOM 315 CA SER A 541 1.224 -5.441 1.293 1.00 0.00 C ATOM 316 C SER A 541 0.978 -5.413 -0.213 1.00 0.00 C ATOM 317 O SER A 541 1.447 -4.514 -0.911 1.00 0.00 O ATOM 318 CB SER A 541 2.188 -6.577 1.642 1.00 0.00 C ATOM 319 OG SER A 541 1.632 -7.838 1.311 1.00 0.00 O ATOM 0 H SER A 541 -0.002 -6.303 2.759 1.00 0.00 H new ATOM 0 HA SER A 541 1.669 -4.491 1.589 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.127 -6.438 1.107 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.420 -6.547 2.706 1.00 0.00 H new ATOM 0 HG SER A 541 2.268 -8.547 1.542 1.00 0.00 H new ATOM 325 N GLN A 542 0.240 -6.402 -0.704 1.00 0.00 N ATOM 326 CA GLN A 542 -0.068 -6.491 -2.127 1.00 0.00 C ATOM 327 C GLN A 542 -0.531 -5.143 -2.669 1.00 0.00 C ATOM 328 O GLN A 542 0.044 -4.614 -3.621 1.00 0.00 O ATOM 329 CB GLN A 542 -1.145 -7.550 -2.372 1.00 0.00 C ATOM 330 CG GLN A 542 -0.664 -8.973 -2.138 1.00 0.00 C ATOM 331 CD GLN A 542 -1.572 -10.008 -2.772 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.364 -10.658 -2.090 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.462 -10.166 -4.086 1.00 0.00 N ATOM 0 H GLN A 542 -0.156 -7.153 -0.139 1.00 0.00 H new ATOM 0 HA GLN A 542 0.842 -6.780 -2.653 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.994 -7.350 -1.718 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.504 -7.461 -3.397 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.343 -9.083 -2.541 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.600 -9.159 -1.066 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.792 -9.606 -4.613 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.048 -10.848 -4.569 1.00 0.00 H new ATOM 342 N LEU A 543 -1.574 -4.592 -2.057 1.00 0.00 N ATOM 343 CA LEU A 543 -2.115 -3.304 -2.479 1.00 0.00 C ATOM 344 C LEU A 543 -1.010 -2.258 -2.585 1.00 0.00 C ATOM 345 O LEU A 543 -0.906 -1.550 -3.588 1.00 0.00 O ATOM 346 CB LEU A 543 -3.187 -2.833 -1.495 1.00 0.00 C ATOM 347 CG LEU A 543 -3.598 -1.364 -1.603 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.264 -1.093 -2.944 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.526 -0.984 -0.459 1.00 0.00 C ATOM 0 H LEU A 543 -2.061 -5.016 -1.268 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.565 -3.431 -3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.075 -3.449 -1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.828 -3.016 -0.482 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.700 -0.750 -1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.550 -0.043 -3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.568 -1.325 -3.750 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.153 -1.717 -3.042 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.808 0.065 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.421 -1.605 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.015 -1.139 0.491 1.00 0.00 H new ATOM 361 N ILE A 544 -0.187 -2.167 -1.546 1.00 0.00 N ATOM 362 CA ILE A 544 0.912 -1.209 -1.525 1.00 0.00 C ATOM 363 C ILE A 544 1.843 -1.413 -2.715 1.00 0.00 C ATOM 364 O ILE A 544 2.363 -0.451 -3.281 1.00 0.00 O ATOM 365 CB ILE A 544 1.729 -1.319 -0.224 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.814 -1.173 0.993 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.827 -0.267 -0.197 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.476 -1.559 2.297 1.00 0.00 C ATOM 0 H ILE A 544 -0.260 -2.744 -0.708 1.00 0.00 H new ATOM 0 HA ILE A 544 0.466 -0.216 -1.582 1.00 0.00 H new ATOM 0 HB ILE A 544 2.195 -2.304 -0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.474 -0.140 1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.072 -1.791 0.848 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.395 -0.358 0.729 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.493 -0.414 -1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.381 0.726 -0.253 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.769 -1.430 3.116 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.792 -2.601 2.250 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.346 -0.924 2.466 1.00 0.00 H new ATOM 380 N ILE A 545 2.046 -2.671 -3.091 1.00 0.00 N ATOM 381 CA ILE A 545 2.911 -3.001 -4.217 1.00 0.00 C ATOM 382 C ILE A 545 2.299 -2.540 -5.535 1.00 0.00 C ATOM 383 O ILE A 545 3.013 -2.179 -6.471 1.00 0.00 O ATOM 384 CB ILE A 545 3.183 -4.515 -4.293 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.922 -4.987 -3.038 1.00 0.00 C ATOM 386 CG2 ILE A 545 3.986 -4.847 -5.542 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.978 -6.492 -2.900 1.00 0.00 C ATOM 0 H ILE A 545 1.623 -3.478 -2.633 1.00 0.00 H new ATOM 0 HA ILE A 545 3.853 -2.478 -4.054 1.00 0.00 H new ATOM 0 HB ILE A 545 2.228 -5.038 -4.348 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.938 -4.594 -3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.433 -4.568 -2.159 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.170 -5.921 -5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.426 -4.542 -6.426 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.938 -4.316 -5.514 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.516 -6.754 -1.989 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.965 -6.891 -2.851 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.494 -6.917 -3.761 1.00 0.00 H new ATOM 399 N HIS A 546 0.972 -2.552 -5.601 1.00 0.00 N ATOM 400 CA HIS A 546 0.262 -2.132 -6.804 1.00 0.00 C ATOM 401 C HIS A 546 0.263 -0.611 -6.932 1.00 0.00 C ATOM 402 O HIS A 546 0.575 -0.069 -7.991 1.00 0.00 O ATOM 403 CB HIS A 546 -1.175 -2.653 -6.782 1.00 0.00 C ATOM 404 CG HIS A 546 -2.138 -1.786 -7.533 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.293 -1.843 -8.902 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.000 -0.837 -7.098 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.207 -0.967 -9.277 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.652 -0.343 -8.201 1.00 0.00 N ATOM 0 H HIS A 546 0.366 -2.848 -4.836 1.00 0.00 H new ATOM 0 HA HIS A 546 0.779 -2.552 -7.667 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.195 -3.657 -7.206 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.506 -2.738 -5.747 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.147 -0.526 -6.074 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.535 -0.791 -10.291 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.364 0.387 -8.191 1.00 0.00 H new ATOM 416 N GLN A 547 -0.090 0.069 -5.846 1.00 0.00 N ATOM 417 CA GLN A 547 -0.132 1.527 -5.839 1.00 0.00 C ATOM 418 C GLN A 547 1.154 2.111 -6.414 1.00 0.00 C ATOM 419 O GLN A 547 1.193 3.273 -6.819 1.00 0.00 O ATOM 420 CB GLN A 547 -0.348 2.045 -4.416 1.00 0.00 C ATOM 421 CG GLN A 547 -1.778 1.888 -3.923 1.00 0.00 C ATOM 422 CD GLN A 547 -1.903 2.082 -2.424 1.00 0.00 C ATOM 423 OE1 GLN A 547 -3.067 1.748 -1.879 1.00 0.00 O flip ATOM 424 NE2 GLN A 547 -0.964 2.527 -1.764 1.00 0.00 N flip ATOM 0 H GLN A 547 -0.351 -0.365 -4.961 1.00 0.00 H new ATOM 0 HA GLN A 547 -0.966 1.844 -6.465 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.321 1.514 -3.739 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.072 3.099 -4.376 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.416 2.610 -4.433 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.143 0.896 -4.189 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -0.087 2.771 -2.225 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -1.063 2.652 -0.757 1.00 0.00 H new ATOM 433 N ARG A 548 2.205 1.298 -6.448 1.00 0.00 N ATOM 434 CA ARG A 548 3.493 1.734 -6.973 1.00 0.00 C ATOM 435 C ARG A 548 3.349 2.262 -8.397 1.00 0.00 C ATOM 436 O ARG A 548 4.196 3.014 -8.879 1.00 0.00 O ATOM 437 CB ARG A 548 4.497 0.581 -6.944 1.00 0.00 C ATOM 438 CG ARG A 548 4.812 0.082 -5.543 1.00 0.00 C ATOM 439 CD ARG A 548 5.946 -0.931 -5.554 1.00 0.00 C ATOM 440 NE ARG A 548 6.158 -1.529 -4.239 1.00 0.00 N ATOM 441 CZ ARG A 548 6.815 -2.668 -4.047 1.00 0.00 C ATOM 442 NH1 ARG A 548 7.322 -3.327 -5.080 1.00 0.00 N ATOM 443 NH2 ARG A 548 6.967 -3.149 -2.820 1.00 0.00 N ATOM 0 H ARG A 548 2.189 0.333 -6.118 1.00 0.00 H new ATOM 0 HA ARG A 548 3.860 2.542 -6.340 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.104 -0.246 -7.535 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.422 0.904 -7.422 1.00 0.00 H new ATOM 0 HG2 ARG A 548 5.082 0.925 -4.907 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.921 -0.372 -5.109 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.724 -1.716 -6.278 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.864 -0.444 -5.883 1.00 0.00 H new ATOM 0 HE ARG A 548 5.781 -1.046 -3.423 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.208 -2.960 -6.025 1.00 0.00 H new ATOM 0 HH12 ARG A 548 7.826 -4.201 -4.930 1.00 0.00 H new ATOM 0 HH21 ARG A 548 6.579 -2.644 -2.023 1.00 0.00 H new ATOM 0 HH22 ARG A 548 7.471 -4.023 -2.674 1.00 0.00 H new ATOM 457 N ILE A 549 2.271 1.862 -9.064 1.00 0.00 N ATOM 458 CA ILE A 549 2.017 2.295 -10.433 1.00 0.00 C ATOM 459 C ILE A 549 1.445 3.709 -10.464 1.00 0.00 C ATOM 460 O ILE A 549 1.527 4.400 -11.480 1.00 0.00 O ATOM 461 CB ILE A 549 1.043 1.344 -11.152 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.370 1.502 -10.587 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.514 -0.097 -11.019 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.417 0.718 -11.348 1.00 0.00 C ATOM 0 H ILE A 549 1.560 1.240 -8.679 1.00 0.00 H new ATOM 0 HA ILE A 549 2.975 2.281 -10.952 1.00 0.00 H new ATOM 0 HB ILE A 549 1.022 1.603 -12.211 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.374 1.181 -9.545 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.640 2.558 -10.597 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.815 -0.757 -11.532 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.503 -0.199 -11.465 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.561 -0.368 -9.964 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.394 0.877 -10.892 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.441 1.054 -12.385 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.171 -0.343 -11.317 1.00 0.00 H new ATOM 476 N HIS A 550 0.869 4.134 -9.345 1.00 0.00 N ATOM 477 CA HIS A 550 0.285 5.467 -9.243 1.00 0.00 C ATOM 478 C HIS A 550 1.319 6.476 -8.752 1.00 0.00 C ATOM 479 O HIS A 550 1.696 7.398 -9.477 1.00 0.00 O ATOM 480 CB HIS A 550 -0.916 5.450 -8.298 1.00 0.00 C ATOM 481 CG HIS A 550 -2.014 4.532 -8.741 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.618 4.624 -9.977 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.614 3.499 -8.106 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.544 3.687 -10.082 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.562 2.991 -8.960 1.00 0.00 N ATOM 0 H HIS A 550 0.794 3.575 -8.495 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.048 5.768 -10.236 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.582 5.151 -7.305 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.313 6.461 -8.210 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.389 3.141 -7.112 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.178 3.519 -10.940 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.179 2.204 -8.760 1.00 0.00 H new