USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 194 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 385 CYS SG : rot -113:sc= -1.27! USER MOD Set 1.2: A 388 CYS SG : rot -131:sc= 1.01 USER MOD Set 1.3: A 401 HIS : no HE2:sc= -1.24 K(o=-1.9,f=-1) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.363 K(o=-1.9,f=-2.6) USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 SER OG : rot 180:sc= -0.641 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 395 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 398 MET CE :methyl -129:sc= -2.28 (180deg=-7.44!) USER MOD Single : A 399 SER OG : rot 180:sc= 0 USER MOD Single : A 400 TYR OH : rot 180:sc= 0 USER MOD Single : A 404 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.536 1.153 -3.786 1.00 0.00 N ATOM 118 CA TYR A 383 6.619 0.036 -3.592 1.00 0.00 C ATOM 119 C TYR A 383 5.235 0.531 -3.184 1.00 0.00 C ATOM 120 O TYR A 383 5.045 1.036 -2.078 1.00 0.00 O ATOM 121 CB TYR A 383 7.165 -0.920 -2.530 1.00 0.00 C ATOM 122 CG TYR A 383 8.631 -1.243 -2.702 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.101 -1.830 -3.870 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.548 -0.961 -1.697 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.440 -2.128 -4.032 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.889 -1.254 -1.850 1.00 0.00 C ATOM 127 CZ TYR A 383 11.330 -1.838 -3.019 1.00 0.00 C ATOM 128 OH TYR A 383 12.666 -2.132 -3.176 1.00 0.00 O ATOM 0 HA TYR A 383 6.529 -0.496 -4.539 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.012 -0.480 -1.544 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.592 -1.847 -2.558 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.407 -2.057 -4.666 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.206 -0.505 -0.780 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.788 -2.585 -4.946 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.588 -1.027 -1.059 1.00 0.00 H new ATOM 0 HH TYR A 383 13.157 -1.864 -2.371 1.00 0.00 H new ATOM 138 N SER A 384 4.271 0.383 -4.087 1.00 0.00 N ATOM 139 CA SER A 384 2.904 0.818 -3.825 1.00 0.00 C ATOM 140 C SER A 384 1.898 -0.141 -4.455 1.00 0.00 C ATOM 141 O SER A 384 2.259 -0.990 -5.271 1.00 0.00 O ATOM 142 CB SER A 384 2.684 2.233 -4.363 1.00 0.00 C ATOM 143 OG SER A 384 2.469 2.218 -5.763 1.00 0.00 O ATOM 0 H SER A 384 4.411 -0.035 -5.007 1.00 0.00 H new ATOM 0 HA SER A 384 2.750 0.820 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.827 2.686 -3.865 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.551 2.852 -4.132 1.00 0.00 H new ATOM 0 HG SER A 384 2.329 3.134 -6.082 1.00 0.00 H new ATOM 149 N CYS A 385 0.634 0.001 -4.072 1.00 0.00 N ATOM 150 CA CYS A 385 -0.426 -0.850 -4.598 1.00 0.00 C ATOM 151 C CYS A 385 -1.419 -0.036 -5.423 1.00 0.00 C ATOM 152 O CYS A 385 -2.538 0.242 -4.994 1.00 0.00 O ATOM 153 CB CYS A 385 -1.155 -1.558 -3.454 1.00 0.00 C ATOM 154 SG CYS A 385 -2.187 -2.962 -3.987 1.00 0.00 S ATOM 0 H CYS A 385 0.318 0.699 -3.398 1.00 0.00 H new ATOM 0 HA CYS A 385 0.031 -1.598 -5.247 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.419 -1.915 -2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.784 -0.835 -2.935 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.440 -2.679 -3.789 1.00 0.00 H new ATOM 159 N PRO A 386 -1.000 0.354 -6.636 1.00 0.00 N ATOM 160 CA PRO A 386 -1.838 1.140 -7.547 1.00 0.00 C ATOM 161 C PRO A 386 -3.007 0.334 -8.102 1.00 0.00 C ATOM 162 O PRO A 386 -3.935 0.890 -8.688 1.00 0.00 O ATOM 163 CB PRO A 386 -0.873 1.526 -8.671 1.00 0.00 C ATOM 164 CG PRO A 386 0.175 0.467 -8.651 1.00 0.00 C ATOM 165 CD PRO A 386 0.322 0.057 -7.212 1.00 0.00 C ATOM 0 HA PRO A 386 -2.295 1.993 -7.046 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.381 1.562 -9.634 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.442 2.513 -8.501 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.116 -0.381 -9.271 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.118 0.843 -9.048 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.573 -1.000 -7.119 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.113 0.617 -6.713 1.00 0.00 H new ATOM 173 N VAL A 387 -2.955 -0.981 -7.912 1.00 0.00 N ATOM 174 CA VAL A 387 -4.011 -1.865 -8.393 1.00 0.00 C ATOM 175 C VAL A 387 -5.344 -1.540 -7.727 1.00 0.00 C ATOM 176 O VAL A 387 -6.386 -1.509 -8.382 1.00 0.00 O ATOM 177 CB VAL A 387 -3.667 -3.343 -8.133 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.793 -4.246 -8.613 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.354 -3.711 -8.808 1.00 0.00 C ATOM 0 H VAL A 387 -2.193 -1.457 -7.429 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.095 -1.703 -9.468 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.550 -3.487 -7.059 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.532 -5.287 -8.421 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.711 -3.998 -8.080 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -4.944 -4.101 -9.683 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.126 -4.759 -8.614 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.440 -3.551 -9.883 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.554 -3.086 -8.412 1.00 0.00 H new ATOM 189 N CYS A 388 -5.304 -1.299 -6.421 1.00 0.00 N ATOM 190 CA CYS A 388 -6.508 -0.976 -5.665 1.00 0.00 C ATOM 191 C CYS A 388 -6.425 0.434 -5.086 1.00 0.00 C ATOM 192 O CYS A 388 -7.446 1.075 -4.840 1.00 0.00 O ATOM 193 CB CYS A 388 -6.714 -1.990 -4.538 1.00 0.00 C ATOM 194 SG CYS A 388 -5.512 -1.846 -3.177 1.00 0.00 S ATOM 0 H CYS A 388 -4.450 -1.321 -5.864 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.358 -1.021 -6.346 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.719 -1.869 -4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.656 -2.996 -4.954 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.027 -3.020 -2.900 1.00 0.00 H new ATOM 199 N GLY A 389 -5.202 0.909 -4.872 1.00 0.00 N ATOM 200 CA GLY A 389 -5.009 2.239 -4.325 1.00 0.00 C ATOM 201 C GLY A 389 -4.594 2.212 -2.867 1.00 0.00 C ATOM 202 O GLY A 389 -5.402 2.490 -1.979 1.00 0.00 O ATOM 0 H GLY A 389 -4.342 0.397 -5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.249 2.761 -4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.933 2.808 -4.426 1.00 0.00 H new ATOM 206 N LEU A 390 -3.334 1.874 -2.618 1.00 0.00 N ATOM 207 CA LEU A 390 -2.814 1.809 -1.257 1.00 0.00 C ATOM 208 C LEU A 390 -1.291 1.724 -1.260 1.00 0.00 C ATOM 209 O LEU A 390 -0.717 0.708 -1.651 1.00 0.00 O ATOM 210 CB LEU A 390 -3.402 0.604 -0.522 1.00 0.00 C ATOM 211 CG LEU A 390 -3.344 0.655 1.005 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.484 -0.150 1.610 1.00 0.00 C ATOM 213 CD2 LEU A 390 -2.002 0.140 1.505 1.00 0.00 C ATOM 0 H LEU A 390 -2.653 1.641 -3.341 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.108 2.721 -0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.444 0.494 -0.822 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.877 -0.291 -0.856 1.00 0.00 H new ATOM 0 HG LEU A 390 -3.453 1.693 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.426 -0.102 2.697 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -5.437 0.263 1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -4.407 -1.189 1.288 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -1.978 0.184 2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -1.864 -0.891 1.180 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -1.201 0.758 1.100 1.00 0.00 H new ATOM 225 N ARG A 391 -0.643 2.797 -0.818 1.00 0.00 N ATOM 226 CA ARG A 391 0.814 2.843 -0.769 1.00 0.00 C ATOM 227 C ARG A 391 1.356 1.826 0.232 1.00 0.00 C ATOM 228 O ARG A 391 0.628 1.346 1.101 1.00 0.00 O ATOM 229 CB ARG A 391 1.288 4.248 -0.393 1.00 0.00 C ATOM 230 CG ARG A 391 1.269 5.229 -1.554 1.00 0.00 C ATOM 231 CD ARG A 391 1.955 6.536 -1.190 1.00 0.00 C ATOM 232 NE ARG A 391 1.101 7.394 -0.374 1.00 0.00 N ATOM 233 CZ ARG A 391 1.344 8.683 -0.160 1.00 0.00 C ATOM 234 NH1 ARG A 391 2.410 9.258 -0.698 1.00 0.00 N ATOM 235 NH2 ARG A 391 0.519 9.398 0.595 1.00 0.00 N ATOM 0 H ARG A 391 -1.103 3.646 -0.489 1.00 0.00 H new ATOM 0 HA ARG A 391 1.195 2.591 -1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.656 4.633 0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.302 4.186 0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.766 4.784 -2.416 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.238 5.427 -1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 391 2.877 6.323 -0.649 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.235 7.065 -2.101 1.00 0.00 H new ATOM 0 HE ARG A 391 0.273 6.982 0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 391 3.046 8.711 -1.278 1.00 0.00 H new ATOM 0 HH12 ARG A 391 2.594 10.247 -0.532 1.00 0.00 H new ATOM 0 HH21 ARG A 391 -0.302 8.958 1.011 1.00 0.00 H new ATOM 0 HH22 ARG A 391 0.706 10.387 0.759 1.00 0.00 H new ATOM 249 N PHE A 392 2.638 1.503 0.102 1.00 0.00 N ATOM 250 CA PHE A 392 3.278 0.542 0.994 1.00 0.00 C ATOM 251 C PHE A 392 4.694 0.988 1.347 1.00 0.00 C ATOM 252 O PHE A 392 5.340 1.707 0.584 1.00 0.00 O ATOM 253 CB PHE A 392 3.314 -0.843 0.345 1.00 0.00 C ATOM 254 CG PHE A 392 2.134 -1.702 0.699 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.899 -1.482 0.111 1.00 0.00 C ATOM 256 CD2 PHE A 392 2.260 -2.729 1.621 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.189 -2.270 0.437 1.00 0.00 C ATOM 258 CE2 PHE A 392 1.176 -3.521 1.950 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.050 -3.292 1.356 1.00 0.00 C ATOM 0 H PHE A 392 3.254 1.892 -0.612 1.00 0.00 H new ATOM 0 HA PHE A 392 2.693 0.490 1.912 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.357 -0.727 -0.738 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.228 -1.353 0.647 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.785 -0.686 -0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 392 3.216 -2.913 2.088 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.147 -2.087 -0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 392 1.287 -4.318 2.670 1.00 0.00 H new ATOM 0 HZ PHE A 392 -0.898 -3.911 1.610 1.00 0.00 H new ATOM 269 N LYS A 393 5.172 0.555 2.509 1.00 0.00 N ATOM 270 CA LYS A 393 6.511 0.907 2.965 1.00 0.00 C ATOM 271 C LYS A 393 7.460 -0.280 2.834 1.00 0.00 C ATOM 272 O LYS A 393 8.663 -0.107 2.639 1.00 0.00 O ATOM 273 CB LYS A 393 6.469 1.381 4.420 1.00 0.00 C ATOM 274 CG LYS A 393 5.972 2.807 4.580 1.00 0.00 C ATOM 275 CD LYS A 393 5.998 3.247 6.034 1.00 0.00 C ATOM 276 CE LYS A 393 4.845 2.641 6.820 1.00 0.00 C ATOM 277 NZ LYS A 393 3.612 3.470 6.723 1.00 0.00 N ATOM 0 H LYS A 393 4.651 -0.041 3.152 1.00 0.00 H new ATOM 0 HA LYS A 393 6.880 1.717 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 393 5.824 0.714 4.992 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.468 1.303 4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 393 6.591 3.478 3.985 1.00 0.00 H new ATOM 0 HG3 LYS A 393 4.956 2.885 4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 393 6.944 2.952 6.488 1.00 0.00 H new ATOM 0 HD3 LYS A 393 5.944 4.334 6.087 1.00 0.00 H new ATOM 0 HE2 LYS A 393 4.639 1.638 6.447 1.00 0.00 H new ATOM 0 HE3 LYS A 393 5.133 2.539 7.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 2.850 3.024 7.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 3.801 4.420 7.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 3.323 3.547 5.727 1.00 0.00 H new ATOM 291 N ARG A 394 6.911 -1.486 2.941 1.00 0.00 N ATOM 292 CA ARG A 394 7.708 -2.701 2.834 1.00 0.00 C ATOM 293 C ARG A 394 7.556 -3.332 1.452 1.00 0.00 C ATOM 294 O ARG A 394 6.506 -3.220 0.819 1.00 0.00 O ATOM 295 CB ARG A 394 7.296 -3.704 3.912 1.00 0.00 C ATOM 296 CG ARG A 394 7.895 -3.412 5.278 1.00 0.00 C ATOM 297 CD ARG A 394 6.977 -3.871 6.400 1.00 0.00 C ATOM 298 NE ARG A 394 7.424 -3.390 7.704 1.00 0.00 N ATOM 299 CZ ARG A 394 8.458 -3.903 8.362 1.00 0.00 C ATOM 300 NH1 ARG A 394 9.148 -4.908 7.839 1.00 0.00 N ATOM 301 NH2 ARG A 394 8.803 -3.412 9.545 1.00 0.00 N ATOM 0 H ARG A 394 5.917 -1.647 3.102 1.00 0.00 H new ATOM 0 HA ARG A 394 8.754 -2.432 2.979 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.209 -3.709 3.995 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.596 -4.704 3.599 1.00 0.00 H new ATOM 0 HG2 ARG A 394 8.859 -3.912 5.368 1.00 0.00 H new ATOM 0 HG3 ARG A 394 8.081 -2.342 5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 394 5.965 -3.514 6.209 1.00 0.00 H new ATOM 0 HD3 ARG A 394 6.934 -4.960 6.411 1.00 0.00 H new ATOM 0 HE ARG A 394 6.915 -2.618 8.133 1.00 0.00 H new ATOM 0 HH11 ARG A 394 8.885 -5.289 6.930 1.00 0.00 H new ATOM 0 HH12 ARG A 394 9.941 -5.300 8.346 1.00 0.00 H new ATOM 0 HH21 ARG A 394 8.274 -2.640 9.951 1.00 0.00 H new ATOM 0 HH22 ARG A 394 9.597 -3.807 10.049 1.00 0.00 H new ATOM 315 N LYS A 395 8.611 -3.994 0.991 1.00 0.00 N ATOM 316 CA LYS A 395 8.596 -4.644 -0.315 1.00 0.00 C ATOM 317 C LYS A 395 8.080 -6.075 -0.204 1.00 0.00 C ATOM 318 O LYS A 395 7.543 -6.627 -1.165 1.00 0.00 O ATOM 319 CB LYS A 395 10.000 -4.642 -0.924 1.00 0.00 C ATOM 320 CG LYS A 395 10.046 -5.171 -2.347 1.00 0.00 C ATOM 321 CD LYS A 395 11.457 -5.563 -2.751 1.00 0.00 C ATOM 322 CE LYS A 395 11.560 -5.811 -4.249 1.00 0.00 C ATOM 323 NZ LYS A 395 12.922 -6.265 -4.643 1.00 0.00 N ATOM 0 H LYS A 395 9.488 -4.095 1.502 1.00 0.00 H new ATOM 0 HA LYS A 395 7.924 -4.084 -0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.391 -3.625 -0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.659 -5.245 -0.299 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.388 -6.035 -2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.669 -4.411 -3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 395 12.151 -4.774 -2.463 1.00 0.00 H new ATOM 0 HD3 LYS A 395 11.755 -6.462 -2.211 1.00 0.00 H new ATOM 0 HE2 LYS A 395 10.827 -6.562 -4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 395 11.313 -4.896 -4.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 12.952 -6.423 -5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 13.619 -5.537 -4.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 13.149 -7.152 -4.150 1.00 0.00 H new ATOM 337 N ASP A 396 8.245 -6.670 0.972 1.00 0.00 N ATOM 338 CA ASP A 396 7.794 -8.036 1.208 1.00 0.00 C ATOM 339 C ASP A 396 6.314 -8.063 1.577 1.00 0.00 C ATOM 340 O ASP A 396 5.589 -8.986 1.207 1.00 0.00 O ATOM 341 CB ASP A 396 8.621 -8.684 2.320 1.00 0.00 C ATOM 342 CG ASP A 396 10.085 -8.819 1.948 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.476 -8.302 0.881 1.00 0.00 O ATOM 344 OD2 ASP A 396 10.839 -9.443 2.724 1.00 0.00 O ATOM 0 H ASP A 396 8.688 -6.227 1.777 1.00 0.00 H new ATOM 0 HA ASP A 396 7.931 -8.602 0.287 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.533 -8.088 3.229 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.214 -9.670 2.545 1.00 0.00 H new ATOM 349 N ARG A 397 5.873 -7.045 2.310 1.00 0.00 N ATOM 350 CA ARG A 397 4.481 -6.954 2.731 1.00 0.00 C ATOM 351 C ARG A 397 3.580 -6.589 1.555 1.00 0.00 C ATOM 352 O ARG A 397 2.468 -7.101 1.429 1.00 0.00 O ATOM 353 CB ARG A 397 4.329 -5.916 3.845 1.00 0.00 C ATOM 354 CG ARG A 397 4.986 -6.326 5.153 1.00 0.00 C ATOM 355 CD ARG A 397 4.234 -7.467 5.819 1.00 0.00 C ATOM 356 NE ARG A 397 2.878 -7.081 6.202 1.00 0.00 N ATOM 357 CZ ARG A 397 1.912 -7.953 6.463 1.00 0.00 C ATOM 358 NH1 ARG A 397 2.150 -9.255 6.385 1.00 0.00 N ATOM 359 NH2 ARG A 397 0.704 -7.523 6.805 1.00 0.00 N ATOM 0 H ARG A 397 6.460 -6.272 2.624 1.00 0.00 H new ATOM 0 HA ARG A 397 4.178 -7.930 3.110 1.00 0.00 H new ATOM 0 HB2 ARG A 397 4.760 -4.972 3.512 1.00 0.00 H new ATOM 0 HB3 ARG A 397 3.268 -5.737 4.021 1.00 0.00 H new ATOM 0 HG2 ARG A 397 6.016 -6.628 4.965 1.00 0.00 H new ATOM 0 HG3 ARG A 397 5.023 -5.470 5.827 1.00 0.00 H new ATOM 0 HD2 ARG A 397 4.190 -8.318 5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 397 4.781 -7.794 6.703 1.00 0.00 H new ATOM 0 HE ARG A 397 2.662 -6.087 6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 397 3.078 -9.589 6.124 1.00 0.00 H new ATOM 0 HH12 ARG A 397 1.405 -9.922 6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 397 0.518 -6.522 6.867 1.00 0.00 H new ATOM 0 HH22 ARG A 397 -0.038 -8.193 7.005 1.00 0.00 H new ATOM 373 N MET A 398 4.068 -5.699 0.697 1.00 0.00 N ATOM 374 CA MET A 398 3.307 -5.266 -0.470 1.00 0.00 C ATOM 375 C MET A 398 3.196 -6.390 -1.494 1.00 0.00 C ATOM 376 O MET A 398 2.243 -6.442 -2.272 1.00 0.00 O ATOM 377 CB MET A 398 3.965 -4.041 -1.108 1.00 0.00 C ATOM 378 CG MET A 398 5.372 -4.304 -1.620 1.00 0.00 C ATOM 379 SD MET A 398 5.400 -4.789 -3.356 1.00 0.00 S ATOM 380 CE MET A 398 7.076 -4.341 -3.805 1.00 0.00 C ATOM 0 H MET A 398 4.986 -5.264 0.787 1.00 0.00 H new ATOM 0 HA MET A 398 2.303 -4.999 -0.140 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.345 -3.695 -1.935 1.00 0.00 H new ATOM 0 HB3 MET A 398 3.999 -3.234 -0.376 1.00 0.00 H new ATOM 0 HG2 MET A 398 5.976 -3.406 -1.488 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.832 -5.089 -1.020 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.060 -3.729 -4.707 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.532 -3.777 -2.992 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.657 -5.245 -3.990 1.00 0.00 H new ATOM 390 N SER A 399 4.175 -7.288 -1.490 1.00 0.00 N ATOM 391 CA SER A 399 4.189 -8.409 -2.422 1.00 0.00 C ATOM 392 C SER A 399 3.088 -9.410 -2.084 1.00 0.00 C ATOM 393 O SER A 399 2.604 -10.135 -2.954 1.00 0.00 O ATOM 394 CB SER A 399 5.551 -9.105 -2.396 1.00 0.00 C ATOM 395 OG SER A 399 5.835 -9.717 -3.642 1.00 0.00 O ATOM 0 H SER A 399 4.970 -7.261 -0.851 1.00 0.00 H new ATOM 0 HA SER A 399 4.007 -8.019 -3.423 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.329 -8.380 -2.158 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.564 -9.857 -1.607 1.00 0.00 H new ATOM 0 HG SER A 399 6.711 -10.154 -3.600 1.00 0.00 H new ATOM 401 N TYR A 400 2.696 -9.443 -0.816 1.00 0.00 N ATOM 402 CA TYR A 400 1.654 -10.355 -0.361 1.00 0.00 C ATOM 403 C TYR A 400 0.272 -9.729 -0.523 1.00 0.00 C ATOM 404 O TYR A 400 -0.728 -10.432 -0.666 1.00 0.00 O ATOM 405 CB TYR A 400 1.884 -10.738 1.102 1.00 0.00 C ATOM 406 CG TYR A 400 0.759 -11.553 1.699 1.00 0.00 C ATOM 407 CD1 TYR A 400 0.717 -12.933 1.545 1.00 0.00 C ATOM 408 CD2 TYR A 400 -0.260 -10.943 2.419 1.00 0.00 C ATOM 409 CE1 TYR A 400 -0.309 -13.681 2.088 1.00 0.00 C ATOM 410 CE2 TYR A 400 -1.290 -11.683 2.967 1.00 0.00 C ATOM 411 CZ TYR A 400 -1.310 -13.052 2.799 1.00 0.00 C ATOM 412 OH TYR A 400 -2.333 -13.794 3.343 1.00 0.00 O ATOM 0 H TYR A 400 3.084 -8.848 -0.084 1.00 0.00 H new ATOM 0 HA TYR A 400 1.700 -11.253 -0.976 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.812 -11.304 1.179 1.00 0.00 H new ATOM 0 HB3 TYR A 400 2.015 -9.830 1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 400 1.500 -13.429 0.991 1.00 0.00 H new ATOM 0 HD2 TYR A 400 -0.247 -9.871 2.553 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -0.328 -14.753 1.957 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -2.075 -11.193 3.524 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.954 -13.199 3.813 1.00 0.00 H new ATOM 422 N HIS A 401 0.226 -8.400 -0.500 1.00 0.00 N ATOM 423 CA HIS A 401 -1.032 -7.677 -0.646 1.00 0.00 C ATOM 424 C HIS A 401 -1.349 -7.429 -2.118 1.00 0.00 C ATOM 425 O HIS A 401 -2.398 -7.838 -2.615 1.00 0.00 O ATOM 426 CB HIS A 401 -0.970 -6.347 0.105 1.00 0.00 C ATOM 427 CG HIS A 401 -2.151 -5.461 -0.146 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.403 -5.710 0.377 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.266 -4.322 -0.868 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.237 -4.763 -0.014 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.572 -3.908 -0.770 1.00 0.00 N ATOM 0 H HIS A 401 1.045 -7.803 -0.382 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.826 -8.290 -0.220 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.897 -6.546 1.174 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.062 -5.818 -0.184 1.00 0.00 H new ATOM 0 HD1 HIS A 401 -3.647 -6.501 0.972 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.478 -3.830 -1.419 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.284 -4.699 0.241 1.00 0.00 H new ATOM 439 N VAL A 402 -0.436 -6.756 -2.810 1.00 0.00 N ATOM 440 CA VAL A 402 -0.617 -6.454 -4.224 1.00 0.00 C ATOM 441 C VAL A 402 -0.947 -7.714 -5.017 1.00 0.00 C ATOM 442 O VAL A 402 -1.741 -7.678 -5.957 1.00 0.00 O ATOM 443 CB VAL A 402 0.640 -5.797 -4.824 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.434 -5.498 -6.301 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.994 -4.530 -4.060 1.00 0.00 C ATOM 0 H VAL A 402 0.437 -6.409 -2.414 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.451 -5.755 -4.294 1.00 0.00 H new ATOM 0 HB VAL A 402 1.472 -6.495 -4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.333 -5.034 -6.707 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.232 -6.426 -6.835 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.410 -4.819 -6.420 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.885 -4.078 -4.497 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.164 -3.826 -4.119 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.187 -4.777 -3.016 1.00 0.00 H new ATOM 455 N ARG A 403 -0.331 -8.827 -4.632 1.00 0.00 N ATOM 456 CA ARG A 403 -0.558 -10.098 -5.307 1.00 0.00 C ATOM 457 C ARG A 403 -1.993 -10.575 -5.101 1.00 0.00 C ATOM 458 O ARG A 403 -2.569 -11.235 -5.966 1.00 0.00 O ATOM 459 CB ARG A 403 0.420 -11.155 -4.793 1.00 0.00 C ATOM 460 CG ARG A 403 1.751 -11.163 -5.528 1.00 0.00 C ATOM 461 CD ARG A 403 1.602 -11.699 -6.943 1.00 0.00 C ATOM 462 NE ARG A 403 2.684 -11.248 -7.815 1.00 0.00 N ATOM 463 CZ ARG A 403 2.899 -11.737 -9.031 1.00 0.00 C ATOM 464 NH1 ARG A 403 2.112 -12.687 -9.517 1.00 0.00 N ATOM 465 NH2 ARG A 403 3.904 -11.275 -9.765 1.00 0.00 N ATOM 0 H ARG A 403 0.329 -8.874 -3.856 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.393 -9.948 -6.374 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.602 -10.984 -3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 403 -0.041 -12.139 -4.883 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.156 -10.151 -5.562 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.467 -11.775 -4.979 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.586 -12.789 -6.918 1.00 0.00 H new ATOM 0 HD3 ARG A 403 0.646 -11.376 -7.355 1.00 0.00 H new ATOM 0 HE ARG A 403 3.308 -10.518 -7.471 1.00 0.00 H new ATOM 0 HH11 ARG A 403 1.338 -13.045 -8.957 1.00 0.00 H new ATOM 0 HH12 ARG A 403 2.280 -13.060 -10.451 1.00 0.00 H new ATOM 0 HH21 ARG A 403 4.512 -10.544 -9.395 1.00 0.00 H new ATOM 0 HH22 ARG A 403 4.069 -11.651 -10.699 1.00 0.00 H new ATOM 479 N SER A 404 -2.564 -10.236 -3.950 1.00 0.00 N ATOM 480 CA SER A 404 -3.930 -10.633 -3.628 1.00 0.00 C ATOM 481 C SER A 404 -4.887 -10.243 -4.749 1.00 0.00 C ATOM 482 O SER A 404 -5.900 -10.906 -4.975 1.00 0.00 O ATOM 483 CB SER A 404 -4.375 -9.987 -2.314 1.00 0.00 C ATOM 484 OG SER A 404 -5.422 -10.727 -1.711 1.00 0.00 O ATOM 0 H SER A 404 -2.102 -9.687 -3.225 1.00 0.00 H new ATOM 0 HA SER A 404 -3.951 -11.717 -3.517 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.528 -9.926 -1.630 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.708 -8.966 -2.501 1.00 0.00 H new ATOM 0 HG SER A 404 -5.687 -10.295 -0.872 1.00 0.00 H new ATOM 490 N HIS A 405 -4.559 -9.162 -5.450 1.00 0.00 N ATOM 491 CA HIS A 405 -5.389 -8.683 -6.549 1.00 0.00 C ATOM 492 C HIS A 405 -5.149 -9.506 -7.811 1.00 0.00 C ATOM 493 O HIS A 405 -6.094 -9.929 -8.478 1.00 0.00 O ATOM 494 CB HIS A 405 -5.102 -7.207 -6.827 1.00 0.00 C ATOM 495 CG HIS A 405 -5.168 -6.344 -5.605 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.323 -6.157 -4.876 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.211 -5.616 -4.983 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.075 -5.350 -3.860 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.800 -5.008 -3.902 1.00 0.00 N ATOM 0 H HIS A 405 -3.725 -8.602 -5.276 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.433 -8.794 -6.257 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.112 -7.116 -7.273 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.818 -6.838 -7.561 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.228 -6.576 -5.088 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.177 -5.530 -5.282 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.793 -5.025 -3.121 1.00 0.00 H new