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 -118:sc= 0.56 USER MOD Set 1.2: A 388 CYS SG : rot -129:sc= 1.38 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -1.01 X(o=0.41,f=0.39) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.529 K(o=0.41,f=-1) USER MOD Single : A 383 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 SER OG : rot -170:sc= -1.03 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 395 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0422) USER MOD Single : A 398 MET CE :methyl -144:sc= -2.99 (180deg=-8.37!) 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 88:sc= 0.188 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.244 0.691 -4.065 1.00 0.00 N ATOM 118 CA TYR A 383 6.394 -0.472 -3.836 1.00 0.00 C ATOM 119 C TYR A 383 5.016 -0.049 -3.337 1.00 0.00 C ATOM 120 O TYR A 383 4.785 0.060 -2.133 1.00 0.00 O ATOM 121 CB TYR A 383 7.048 -1.415 -2.824 1.00 0.00 C ATOM 122 CG TYR A 383 8.520 -1.648 -3.077 1.00 0.00 C ATOM 123 CD1 TYR A 383 8.962 -2.195 -4.275 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.470 -1.319 -2.117 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.306 -2.410 -4.509 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.816 -1.530 -2.343 1.00 0.00 C ATOM 127 CZ TYR A 383 11.230 -2.075 -3.540 1.00 0.00 C ATOM 128 OH TYR A 383 12.570 -2.287 -3.771 1.00 0.00 O ATOM 0 HA TYR A 383 6.272 -0.995 -4.785 1.00 0.00 H new ATOM 0 HB2 TYR A 383 6.921 -1.004 -1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.528 -2.373 -2.844 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.242 -2.457 -5.036 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.150 -0.891 -1.178 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.632 -2.838 -5.445 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.541 -1.269 -1.586 1.00 0.00 H new ATOM 0 HH TYR A 383 13.086 -1.997 -2.990 1.00 0.00 H new ATOM 138 N SER A 384 4.102 0.187 -4.273 1.00 0.00 N ATOM 139 CA SER A 384 2.746 0.601 -3.931 1.00 0.00 C ATOM 140 C SER A 384 1.717 -0.312 -4.590 1.00 0.00 C ATOM 141 O SER A 384 2.053 -1.127 -5.450 1.00 0.00 O ATOM 142 CB SER A 384 2.509 2.050 -4.361 1.00 0.00 C ATOM 143 OG SER A 384 1.200 2.474 -4.023 1.00 0.00 O ATOM 0 H SER A 384 4.276 0.099 -5.274 1.00 0.00 H new ATOM 0 HA SER A 384 2.632 0.527 -2.850 1.00 0.00 H new ATOM 0 HB2 SER A 384 3.241 2.700 -3.881 1.00 0.00 H new ATOM 0 HB3 SER A 384 2.658 2.143 -5.437 1.00 0.00 H new ATOM 0 HG SER A 384 1.018 3.340 -4.444 1.00 0.00 H new ATOM 149 N CYS A 385 0.461 -0.170 -4.180 1.00 0.00 N ATOM 150 CA CYS A 385 -0.619 -0.981 -4.728 1.00 0.00 C ATOM 151 C CYS A 385 -1.594 -0.120 -5.527 1.00 0.00 C ATOM 152 O CYS A 385 -2.699 0.188 -5.080 1.00 0.00 O ATOM 153 CB CYS A 385 -1.363 -1.704 -3.604 1.00 0.00 C ATOM 154 SG CYS A 385 -2.543 -2.965 -4.184 1.00 0.00 S ATOM 0 H CYS A 385 0.166 0.500 -3.469 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.181 -1.720 -5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.634 -2.179 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.900 -0.968 -3.006 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.746 -2.636 -3.816 1.00 0.00 H new ATOM 159 N PRO A 386 -1.176 0.278 -6.738 1.00 0.00 N ATOM 160 CA PRO A 386 -1.997 1.108 -7.625 1.00 0.00 C ATOM 161 C PRO A 386 -3.198 0.350 -8.180 1.00 0.00 C ATOM 162 O PRO A 386 -4.076 0.937 -8.813 1.00 0.00 O ATOM 163 CB PRO A 386 -1.033 1.482 -8.753 1.00 0.00 C ATOM 164 CG PRO A 386 -0.021 0.389 -8.765 1.00 0.00 C ATOM 165 CD PRO A 386 0.129 -0.052 -7.335 1.00 0.00 C ATOM 0 HA PRO A 386 -2.419 1.967 -7.104 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.551 1.552 -9.709 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.567 2.451 -8.571 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.347 -0.438 -9.396 1.00 0.00 H new ATOM 0 HG3 PRO A 386 0.929 0.741 -9.167 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.346 -1.118 -7.264 1.00 0.00 H new ATOM 0 HD3 PRO A 386 0.944 0.473 -6.836 1.00 0.00 H new ATOM 173 N VAL A 387 -3.232 -0.957 -7.938 1.00 0.00 N ATOM 174 CA VAL A 387 -4.327 -1.794 -8.413 1.00 0.00 C ATOM 175 C VAL A 387 -5.638 -1.425 -7.728 1.00 0.00 C ATOM 176 O VAL A 387 -6.674 -1.289 -8.378 1.00 0.00 O ATOM 177 CB VAL A 387 -4.036 -3.287 -8.171 1.00 0.00 C ATOM 178 CG1 VAL A 387 -5.103 -4.152 -8.827 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.652 -3.651 -8.687 1.00 0.00 C ATOM 0 H VAL A 387 -2.514 -1.459 -7.416 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.419 -1.618 -9.485 1.00 0.00 H new ATOM 0 HB VAL A 387 -4.059 -3.474 -7.097 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.881 -5.204 -8.646 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -6.078 -3.909 -8.405 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.115 -3.964 -9.901 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.464 -4.709 -8.508 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.598 -3.449 -9.757 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.902 -3.056 -8.167 1.00 0.00 H new ATOM 189 N CYS A 388 -5.585 -1.264 -6.410 1.00 0.00 N ATOM 190 CA CYS A 388 -6.768 -0.911 -5.634 1.00 0.00 C ATOM 191 C CYS A 388 -6.598 0.455 -4.976 1.00 0.00 C ATOM 192 O CYS A 388 -7.577 1.142 -4.685 1.00 0.00 O ATOM 193 CB CYS A 388 -7.041 -1.973 -4.568 1.00 0.00 C ATOM 194 SG CYS A 388 -5.853 -1.961 -3.186 1.00 0.00 S ATOM 0 H CYS A 388 -4.735 -1.372 -5.857 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.618 -0.864 -6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -8.045 -1.825 -4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -7.026 -2.956 -5.038 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.392 -3.162 -2.999 1.00 0.00 H new ATOM 199 N GLY A 389 -5.348 0.844 -4.744 1.00 0.00 N ATOM 200 CA GLY A 389 -5.072 2.125 -4.122 1.00 0.00 C ATOM 201 C GLY A 389 -4.602 1.985 -2.688 1.00 0.00 C ATOM 202 O GLY A 389 -5.385 2.150 -1.751 1.00 0.00 O ATOM 0 H GLY A 389 -4.521 0.294 -4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.312 2.650 -4.700 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.972 2.739 -4.148 1.00 0.00 H new ATOM 206 N LEU A 390 -3.322 1.676 -2.514 1.00 0.00 N ATOM 207 CA LEU A 390 -2.748 1.511 -1.183 1.00 0.00 C ATOM 208 C LEU A 390 -1.226 1.443 -1.250 1.00 0.00 C ATOM 209 O LEU A 390 -0.660 0.472 -1.752 1.00 0.00 O ATOM 210 CB LEU A 390 -3.298 0.246 -0.522 1.00 0.00 C ATOM 211 CG LEU A 390 -3.181 0.179 1.001 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.222 1.073 1.656 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.327 -1.257 1.484 1.00 0.00 C ATOM 0 H LEU A 390 -2.661 1.535 -3.278 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.028 2.378 -0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.350 0.148 -0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.780 -0.615 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.193 0.538 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.124 1.012 2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.070 2.104 1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.219 0.745 1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.241 -1.286 2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.302 -1.644 1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.543 -1.871 1.042 1.00 0.00 H new ATOM 225 N ARG A 391 -0.569 2.479 -0.740 1.00 0.00 N ATOM 226 CA ARG A 391 0.888 2.536 -0.742 1.00 0.00 C ATOM 227 C ARG A 391 1.472 1.545 0.260 1.00 0.00 C ATOM 228 O ARG A 391 0.766 1.039 1.133 1.00 0.00 O ATOM 229 CB ARG A 391 1.364 3.952 -0.411 1.00 0.00 C ATOM 230 CG ARG A 391 1.207 4.932 -1.562 1.00 0.00 C ATOM 231 CD ARG A 391 2.114 6.141 -1.392 1.00 0.00 C ATOM 232 NE ARG A 391 2.320 6.852 -2.651 1.00 0.00 N ATOM 233 CZ ARG A 391 1.407 7.639 -3.209 1.00 0.00 C ATOM 234 NH1 ARG A 391 0.231 7.815 -2.623 1.00 0.00 N ATOM 235 NH2 ARG A 391 1.669 8.252 -4.357 1.00 0.00 N ATOM 0 H ARG A 391 -1.022 3.291 -0.320 1.00 0.00 H new ATOM 0 HA ARG A 391 1.236 2.266 -1.739 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.806 4.322 0.449 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.413 3.914 -0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.439 4.431 -2.502 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.169 5.260 -1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.679 6.820 -0.659 1.00 0.00 H new ATOM 0 HD3 ARG A 391 3.077 5.819 -0.996 1.00 0.00 H new ATOM 0 HE ARG A 391 3.214 6.738 -3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 391 0.025 7.345 -1.741 1.00 0.00 H new ATOM 0 HH12 ARG A 391 -0.468 8.420 -3.054 1.00 0.00 H new ATOM 0 HH21 ARG A 391 2.572 8.119 -4.812 1.00 0.00 H new ATOM 0 HH22 ARG A 391 0.967 8.856 -4.784 1.00 0.00 H new ATOM 249 N PHE A 392 2.766 1.270 0.127 1.00 0.00 N ATOM 250 CA PHE A 392 3.444 0.338 1.020 1.00 0.00 C ATOM 251 C PHE A 392 4.922 0.693 1.155 1.00 0.00 C ATOM 252 O PHE A 392 5.602 0.960 0.164 1.00 0.00 O ATOM 253 CB PHE A 392 3.298 -1.095 0.502 1.00 0.00 C ATOM 254 CG PHE A 392 1.952 -1.699 0.785 1.00 0.00 C ATOM 255 CD1 PHE A 392 1.724 -2.398 1.959 1.00 0.00 C ATOM 256 CD2 PHE A 392 0.915 -1.569 -0.125 1.00 0.00 C ATOM 257 CE1 PHE A 392 0.487 -2.955 2.223 1.00 0.00 C ATOM 258 CE2 PHE A 392 -0.324 -2.124 0.133 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.538 -2.819 1.307 1.00 0.00 C ATOM 0 H PHE A 392 3.365 1.679 -0.590 1.00 0.00 H new ATOM 0 HA PHE A 392 2.979 0.411 2.003 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.473 -1.104 -0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.070 -1.717 0.955 1.00 0.00 H new ATOM 0 HD1 PHE A 392 2.523 -2.509 2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 392 1.077 -1.028 -1.046 1.00 0.00 H new ATOM 0 HE1 PHE A 392 0.322 -3.495 3.143 1.00 0.00 H new ATOM 0 HE2 PHE A 392 -1.125 -2.014 -0.583 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.505 -3.255 1.509 1.00 0.00 H new ATOM 269 N LYS A 393 5.414 0.694 2.389 1.00 0.00 N ATOM 270 CA LYS A 393 6.810 1.016 2.657 1.00 0.00 C ATOM 271 C LYS A 393 7.675 -0.241 2.617 1.00 0.00 C ATOM 272 O LYS A 393 8.873 -0.173 2.341 1.00 0.00 O ATOM 273 CB LYS A 393 6.946 1.698 4.020 1.00 0.00 C ATOM 274 CG LYS A 393 8.162 2.602 4.130 1.00 0.00 C ATOM 275 CD LYS A 393 8.016 3.597 5.269 1.00 0.00 C ATOM 276 CE LYS A 393 8.498 3.011 6.587 1.00 0.00 C ATOM 277 NZ LYS A 393 8.389 3.991 7.703 1.00 0.00 N ATOM 0 H LYS A 393 4.865 0.475 3.221 1.00 0.00 H new ATOM 0 HA LYS A 393 7.155 1.699 1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 393 6.049 2.285 4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.001 0.934 4.795 1.00 0.00 H new ATOM 0 HG2 LYS A 393 9.054 1.996 4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 393 8.303 3.139 3.192 1.00 0.00 H new ATOM 0 HD2 LYS A 393 8.585 4.498 5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 393 6.971 3.894 5.362 1.00 0.00 H new ATOM 0 HE2 LYS A 393 7.913 2.123 6.825 1.00 0.00 H new ATOM 0 HE3 LYS A 393 9.535 2.691 6.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 8.727 3.553 8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 8.968 4.828 7.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 7.396 4.277 7.818 1.00 0.00 H new ATOM 291 N ARG A 394 7.060 -1.386 2.894 1.00 0.00 N ATOM 292 CA ARG A 394 7.773 -2.657 2.889 1.00 0.00 C ATOM 293 C ARG A 394 7.772 -3.277 1.495 1.00 0.00 C ATOM 294 O ARG A 394 6.830 -3.092 0.723 1.00 0.00 O ATOM 295 CB ARG A 394 7.140 -3.625 3.890 1.00 0.00 C ATOM 296 CG ARG A 394 7.562 -3.376 5.329 1.00 0.00 C ATOM 297 CD ARG A 394 6.562 -3.965 6.312 1.00 0.00 C ATOM 298 NE ARG A 394 5.275 -3.276 6.263 1.00 0.00 N ATOM 299 CZ ARG A 394 5.051 -2.096 6.829 1.00 0.00 C ATOM 300 NH1 ARG A 394 6.023 -1.476 7.485 1.00 0.00 N ATOM 301 NH2 ARG A 394 3.853 -1.533 6.741 1.00 0.00 N ATOM 0 H ARG A 394 6.069 -1.459 3.125 1.00 0.00 H new ATOM 0 HA ARG A 394 8.806 -2.466 3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.055 -3.548 3.820 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.406 -4.645 3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 394 8.545 -3.814 5.502 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.656 -2.304 5.502 1.00 0.00 H new ATOM 0 HD2 ARG A 394 6.416 -5.022 6.091 1.00 0.00 H new ATOM 0 HD3 ARG A 394 6.968 -3.904 7.322 1.00 0.00 H new ATOM 0 HE ARG A 394 4.506 -3.726 5.767 1.00 0.00 H new ATOM 0 HH11 ARG A 394 6.945 -1.906 7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 394 5.848 -0.570 7.919 1.00 0.00 H new ATOM 0 HH21 ARG A 394 3.103 -2.007 6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 394 3.682 -0.626 7.176 1.00 0.00 H new ATOM 315 N LYS A 395 8.832 -4.012 1.178 1.00 0.00 N ATOM 316 CA LYS A 395 8.954 -4.660 -0.122 1.00 0.00 C ATOM 317 C LYS A 395 8.329 -6.051 -0.097 1.00 0.00 C ATOM 318 O LYS A 395 7.911 -6.572 -1.131 1.00 0.00 O ATOM 319 CB LYS A 395 10.426 -4.757 -0.530 1.00 0.00 C ATOM 320 CG LYS A 395 10.629 -5.072 -2.002 1.00 0.00 C ATOM 321 CD LYS A 395 10.764 -6.566 -2.240 1.00 0.00 C ATOM 322 CE LYS A 395 12.215 -7.015 -2.156 1.00 0.00 C ATOM 323 NZ LYS A 395 12.987 -6.624 -3.368 1.00 0.00 N ATOM 0 H LYS A 395 9.620 -4.174 1.805 1.00 0.00 H new ATOM 0 HA LYS A 395 8.420 -4.054 -0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.922 -3.815 -0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.910 -5.529 0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.787 -4.686 -2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 395 11.522 -4.563 -2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 395 10.171 -7.108 -1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 395 10.361 -6.817 -3.221 1.00 0.00 H new ATOM 0 HE2 LYS A 395 12.680 -6.578 -1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.254 -8.097 -2.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 13.917 -7.089 -3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 12.468 -6.917 -4.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 13.116 -5.592 -3.379 1.00 0.00 H new ATOM 337 N ASP A 396 8.268 -6.646 1.089 1.00 0.00 N ATOM 338 CA ASP A 396 7.692 -7.976 1.248 1.00 0.00 C ATOM 339 C ASP A 396 6.182 -7.894 1.449 1.00 0.00 C ATOM 340 O ASP A 396 5.413 -8.509 0.711 1.00 0.00 O ATOM 341 CB ASP A 396 8.338 -8.697 2.432 1.00 0.00 C ATOM 342 CG ASP A 396 9.707 -9.254 2.094 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.522 -8.511 1.507 1.00 0.00 O ATOM 344 OD2 ASP A 396 9.963 -10.433 2.416 1.00 0.00 O ATOM 0 H ASP A 396 8.610 -6.228 1.954 1.00 0.00 H new ATOM 0 HA ASP A 396 7.889 -8.541 0.337 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.427 -8.006 3.270 1.00 0.00 H new ATOM 0 HB3 ASP A 396 7.688 -9.510 2.757 1.00 0.00 H new ATOM 349 N ARG A 397 5.765 -7.130 2.454 1.00 0.00 N ATOM 350 CA ARG A 397 4.347 -6.970 2.754 1.00 0.00 C ATOM 351 C ARG A 397 3.571 -6.557 1.507 1.00 0.00 C ATOM 352 O ARG A 397 2.517 -7.117 1.207 1.00 0.00 O ATOM 353 CB ARG A 397 4.153 -5.928 3.857 1.00 0.00 C ATOM 354 CG ARG A 397 4.333 -6.485 5.260 1.00 0.00 C ATOM 355 CD ARG A 397 3.181 -7.399 5.649 1.00 0.00 C ATOM 356 NE ARG A 397 2.025 -6.648 6.130 1.00 0.00 N ATOM 357 CZ ARG A 397 0.891 -7.217 6.524 1.00 0.00 C ATOM 358 NH1 ARG A 397 0.763 -8.536 6.495 1.00 0.00 N ATOM 359 NH2 ARG A 397 -0.116 -6.466 6.950 1.00 0.00 N ATOM 0 H ARG A 397 6.389 -6.613 3.074 1.00 0.00 H new ATOM 0 HA ARG A 397 3.963 -7.930 3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 397 4.862 -5.114 3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 397 3.154 -5.501 3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 397 5.271 -7.037 5.316 1.00 0.00 H new ATOM 0 HG3 ARG A 397 4.403 -5.663 5.973 1.00 0.00 H new ATOM 0 HD2 ARG A 397 2.890 -8.001 4.788 1.00 0.00 H new ATOM 0 HD3 ARG A 397 3.512 -8.090 6.424 1.00 0.00 H new ATOM 0 HE ARG A 397 2.092 -5.631 6.165 1.00 0.00 H new ATOM 0 HH11 ARG A 397 1.536 -9.116 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 397 -0.109 -8.971 6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 397 -0.020 -5.451 6.975 1.00 0.00 H new ATOM 0 HH22 ARG A 397 -0.986 -6.904 7.252 1.00 0.00 H new ATOM 373 N MET A 398 4.100 -5.574 0.786 1.00 0.00 N ATOM 374 CA MET A 398 3.457 -5.087 -0.429 1.00 0.00 C ATOM 375 C MET A 398 3.198 -6.231 -1.403 1.00 0.00 C ATOM 376 O MET A 398 2.181 -6.251 -2.097 1.00 0.00 O ATOM 377 CB MET A 398 4.324 -4.018 -1.097 1.00 0.00 C ATOM 378 CG MET A 398 5.668 -4.540 -1.579 1.00 0.00 C ATOM 379 SD MET A 398 5.649 -5.006 -3.320 1.00 0.00 S ATOM 380 CE MET A 398 7.395 -4.927 -3.711 1.00 0.00 C ATOM 0 H MET A 398 4.972 -5.099 1.022 1.00 0.00 H new ATOM 0 HA MET A 398 2.499 -4.646 -0.152 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.781 -3.599 -1.944 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.491 -3.204 -0.391 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.428 -3.775 -1.420 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.954 -5.404 -0.979 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.524 -4.556 -4.728 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.894 -4.254 -3.014 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.831 -5.923 -3.630 1.00 0.00 H new ATOM 390 N SER A 399 4.125 -7.183 -1.451 1.00 0.00 N ATOM 391 CA SER A 399 3.999 -8.329 -2.344 1.00 0.00 C ATOM 392 C SER A 399 2.915 -9.284 -1.853 1.00 0.00 C ATOM 393 O SER A 399 2.352 -10.055 -2.630 1.00 0.00 O ATOM 394 CB SER A 399 5.334 -9.067 -2.452 1.00 0.00 C ATOM 395 OG SER A 399 5.211 -10.229 -3.254 1.00 0.00 O ATOM 0 H SER A 399 4.971 -7.183 -0.882 1.00 0.00 H new ATOM 0 HA SER A 399 3.715 -7.961 -3.330 1.00 0.00 H new ATOM 0 HB2 SER A 399 6.086 -8.404 -2.880 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.682 -9.343 -1.457 1.00 0.00 H new ATOM 0 HG SER A 399 6.078 -10.682 -3.309 1.00 0.00 H new ATOM 401 N TYR A 400 2.628 -9.226 -0.557 1.00 0.00 N ATOM 402 CA TYR A 400 1.614 -10.087 0.040 1.00 0.00 C ATOM 403 C TYR A 400 0.218 -9.507 -0.165 1.00 0.00 C ATOM 404 O TYR A 400 -0.779 -10.229 -0.127 1.00 0.00 O ATOM 405 CB TYR A 400 1.888 -10.272 1.534 1.00 0.00 C ATOM 406 CG TYR A 400 0.779 -10.993 2.267 1.00 0.00 C ATOM 407 CD1 TYR A 400 -0.297 -10.294 2.801 1.00 0.00 C ATOM 408 CD2 TYR A 400 0.807 -12.373 2.426 1.00 0.00 C ATOM 409 CE1 TYR A 400 -1.311 -10.948 3.473 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.204 -13.035 3.095 1.00 0.00 C ATOM 411 CZ TYR A 400 -1.260 -12.319 3.617 1.00 0.00 C ATOM 412 OH TYR A 400 -2.269 -12.974 4.284 1.00 0.00 O ATOM 0 H TYR A 400 3.083 -8.592 0.100 1.00 0.00 H new ATOM 0 HA TYR A 400 1.660 -11.058 -0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.817 -10.829 1.659 1.00 0.00 H new ATOM 0 HB3 TYR A 400 2.039 -9.294 1.991 1.00 0.00 H new ATOM 0 HD1 TYR A 400 -0.341 -9.221 2.689 1.00 0.00 H new ATOM 0 HD2 TYR A 400 1.633 -12.938 2.020 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -2.139 -10.389 3.883 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -0.167 -14.108 3.209 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.082 -13.936 4.296 1.00 0.00 H new ATOM 422 N HIS A 401 0.154 -8.197 -0.383 1.00 0.00 N ATOM 423 CA HIS A 401 -1.119 -7.518 -0.595 1.00 0.00 C ATOM 424 C HIS A 401 -1.403 -7.351 -2.085 1.00 0.00 C ATOM 425 O HIS A 401 -2.447 -7.776 -2.580 1.00 0.00 O ATOM 426 CB HIS A 401 -1.114 -6.152 0.092 1.00 0.00 C ATOM 427 CG HIS A 401 -2.311 -5.314 -0.234 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.564 -5.557 0.287 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.441 -4.228 -1.031 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.414 -4.658 -0.177 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.757 -3.839 -0.979 1.00 0.00 N ATOM 0 H HIS A 401 0.969 -7.585 -0.417 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.907 -8.132 -0.159 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -1.065 -6.297 1.171 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.213 -5.612 -0.198 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.656 -3.755 -1.602 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.466 -4.602 0.059 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -4.161 -3.047 -1.478 1.00 0.00 H new ATOM 439 N VAL A 402 -0.468 -6.727 -2.794 1.00 0.00 N ATOM 440 CA VAL A 402 -0.618 -6.503 -4.227 1.00 0.00 C ATOM 441 C VAL A 402 -0.922 -7.806 -4.958 1.00 0.00 C ATOM 442 O VAL A 402 -1.565 -7.805 -6.008 1.00 0.00 O ATOM 443 CB VAL A 402 0.650 -5.871 -4.832 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.475 -5.650 -6.327 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.981 -4.564 -4.127 1.00 0.00 C ATOM 0 H VAL A 402 0.401 -6.368 -2.400 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.454 -5.815 -4.354 1.00 0.00 H new ATOM 0 HB VAL A 402 1.483 -6.558 -4.686 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.381 -5.203 -6.737 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.288 -6.606 -6.817 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.369 -4.983 -6.500 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.879 -4.131 -4.567 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.150 -3.868 -4.241 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.151 -4.755 -3.068 1.00 0.00 H new ATOM 455 N ARG A 403 -0.455 -8.916 -4.396 1.00 0.00 N ATOM 456 CA ARG A 403 -0.676 -10.226 -4.995 1.00 0.00 C ATOM 457 C ARG A 403 -2.162 -10.572 -5.013 1.00 0.00 C ATOM 458 O ARG A 403 -2.658 -11.174 -5.965 1.00 0.00 O ATOM 459 CB ARG A 403 0.098 -11.299 -4.226 1.00 0.00 C ATOM 460 CG ARG A 403 -0.237 -11.349 -2.745 1.00 0.00 C ATOM 461 CD ARG A 403 -1.271 -12.423 -2.444 1.00 0.00 C ATOM 462 NE ARG A 403 -0.989 -13.119 -1.191 1.00 0.00 N ATOM 463 CZ ARG A 403 -1.518 -14.293 -0.868 1.00 0.00 C ATOM 464 NH1 ARG A 403 -2.352 -14.901 -1.700 1.00 0.00 N ATOM 465 NH2 ARG A 403 -1.212 -14.864 0.291 1.00 0.00 N ATOM 0 H ARG A 403 0.079 -8.934 -3.527 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.315 -10.193 -6.023 1.00 0.00 H new ATOM 0 HB2 ARG A 403 -0.110 -12.273 -4.670 1.00 0.00 H new ATOM 0 HB3 ARG A 403 1.166 -11.117 -4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 403 0.670 -11.544 -2.172 1.00 0.00 H new ATOM 0 HG3 ARG A 403 -0.615 -10.378 -2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 403 -2.261 -11.969 -2.392 1.00 0.00 H new ATOM 0 HD3 ARG A 403 -1.294 -13.143 -3.262 1.00 0.00 H new ATOM 0 HE ARG A 403 -0.351 -12.679 -0.528 1.00 0.00 H new ATOM 0 HH11 ARG A 403 -2.589 -14.467 -2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 403 -2.756 -15.803 -1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 403 -0.570 -14.401 0.934 1.00 0.00 H new ATOM 0 HH22 ARG A 403 -1.619 -15.766 0.538 1.00 0.00 H new ATOM 479 N SER A 404 -2.867 -10.188 -3.953 1.00 0.00 N ATOM 480 CA SER A 404 -4.296 -10.461 -3.845 1.00 0.00 C ATOM 481 C SER A 404 -5.035 -9.989 -5.094 1.00 0.00 C ATOM 482 O SER A 404 -6.047 -10.569 -5.487 1.00 0.00 O ATOM 483 CB SER A 404 -4.875 -9.776 -2.606 1.00 0.00 C ATOM 484 OG SER A 404 -4.073 -10.024 -1.465 1.00 0.00 O ATOM 0 H SER A 404 -2.472 -9.687 -3.157 1.00 0.00 H new ATOM 0 HA SER A 404 -4.429 -11.539 -3.751 1.00 0.00 H new ATOM 0 HB2 SER A 404 -4.944 -8.702 -2.779 1.00 0.00 H new ATOM 0 HB3 SER A 404 -5.888 -10.136 -2.428 1.00 0.00 H new ATOM 0 HG SER A 404 -3.371 -9.343 -1.404 1.00 0.00 H new ATOM 490 N HIS A 405 -4.521 -8.931 -5.714 1.00 0.00 N ATOM 491 CA HIS A 405 -5.131 -8.380 -6.919 1.00 0.00 C ATOM 492 C HIS A 405 -4.517 -9.000 -8.171 1.00 0.00 C ATOM 493 O HIS A 405 -5.172 -9.106 -9.207 1.00 0.00 O ATOM 494 CB HIS A 405 -4.961 -6.861 -6.952 1.00 0.00 C ATOM 495 CG HIS A 405 -5.299 -6.192 -5.655 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.593 -5.932 -5.257 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.502 -5.730 -4.663 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.577 -5.338 -4.077 1.00 0.00 C ATOM 499 NE2 HIS A 405 -5.320 -5.204 -3.695 1.00 0.00 N ATOM 0 H HIS A 405 -3.684 -8.439 -5.402 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.194 -8.619 -6.901 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -3.930 -6.625 -7.215 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.593 -6.450 -7.739 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.432 -6.162 -5.790 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.423 -5.768 -4.638 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -7.444 -5.017 -3.520 1.00 0.00 H new