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 383 TYR OH : rot 180:sc= -0.645 USER MOD Set 1.2: A 395 LYS NZ :NH3+ 157:sc= -0.0217 (180deg=-0.638) USER MOD Set 2.1: A 385 CYS SG : rot -115:sc= 0.581 USER MOD Set 2.2: A 388 CYS SG : rot -134:sc= 1.07 USER MOD Set 2.3: A 401 HIS : no HD1:sc= -1.13 K(o=0.1,f=0.63) USER MOD Set 2.4: A 405 HIS : no HE2:sc= -0.417 K(o=0.1,f=-1.6) USER MOD Single : A 384 SER OG : rot 180:sc= 0 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 398 MET CE :methyl -125:sc= -0.0224 (180deg=-2.26!) USER MOD Single : A 399 SER OG : rot -57:sc= 0.407 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 7.208 0.869 -4.180 1.00 0.00 N ATOM 118 CA TYR A 383 6.456 -0.239 -3.604 1.00 0.00 C ATOM 119 C TYR A 383 5.074 0.219 -3.148 1.00 0.00 C ATOM 120 O TYR A 383 4.871 0.550 -1.980 1.00 0.00 O ATOM 121 CB TYR A 383 7.220 -0.843 -2.424 1.00 0.00 C ATOM 122 CG TYR A 383 8.684 -1.084 -2.711 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.095 -1.629 -3.921 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.658 -0.766 -1.772 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.432 -1.852 -4.187 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.998 -0.985 -2.030 1.00 0.00 C ATOM 127 CZ TYR A 383 11.380 -1.528 -3.239 1.00 0.00 C ATOM 128 OH TYR A 383 12.713 -1.748 -3.501 1.00 0.00 O ATOM 0 HA TYR A 383 6.331 -0.999 -4.375 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.131 -0.177 -1.566 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.753 -1.787 -2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.356 -1.883 -4.667 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.363 -0.340 -0.824 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.734 -2.278 -5.133 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.742 -0.732 -1.289 1.00 0.00 H new ATOM 0 HH TYR A 383 13.249 -1.465 -2.731 1.00 0.00 H new ATOM 138 N SER A 384 4.126 0.235 -4.080 1.00 0.00 N ATOM 139 CA SER A 384 2.763 0.655 -3.777 1.00 0.00 C ATOM 140 C SER A 384 1.748 -0.247 -4.472 1.00 0.00 C ATOM 141 O SER A 384 2.105 -1.060 -5.326 1.00 0.00 O ATOM 142 CB SER A 384 2.548 2.108 -4.204 1.00 0.00 C ATOM 143 OG SER A 384 3.275 2.406 -5.383 1.00 0.00 O ATOM 0 H SER A 384 4.277 -0.038 -5.051 1.00 0.00 H new ATOM 0 HA SER A 384 2.616 0.574 -2.700 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.486 2.287 -4.373 1.00 0.00 H new ATOM 0 HB3 SER A 384 2.861 2.776 -3.402 1.00 0.00 H new ATOM 0 HG SER A 384 3.119 3.340 -5.636 1.00 0.00 H new ATOM 149 N CYS A 385 0.481 -0.098 -4.102 1.00 0.00 N ATOM 150 CA CYS A 385 -0.587 -0.898 -4.688 1.00 0.00 C ATOM 151 C CYS A 385 -1.537 -0.025 -5.503 1.00 0.00 C ATOM 152 O CYS A 385 -2.656 0.274 -5.086 1.00 0.00 O ATOM 153 CB CYS A 385 -1.364 -1.631 -3.593 1.00 0.00 C ATOM 154 SG CYS A 385 -2.425 -2.978 -4.208 1.00 0.00 S ATOM 0 H CYS A 385 0.169 0.571 -3.398 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.133 -1.631 -5.355 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.656 -2.041 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.983 -0.911 -3.058 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.672 -2.684 -3.987 1.00 0.00 H new ATOM 159 N PRO A 386 -1.081 0.394 -6.693 1.00 0.00 N ATOM 160 CA PRO A 386 -1.874 1.238 -7.591 1.00 0.00 C ATOM 161 C PRO A 386 -3.056 0.489 -8.198 1.00 0.00 C ATOM 162 O PRO A 386 -3.915 1.086 -8.847 1.00 0.00 O ATOM 163 CB PRO A 386 -0.875 1.632 -8.682 1.00 0.00 C ATOM 164 CG PRO A 386 0.139 0.540 -8.679 1.00 0.00 C ATOM 165 CD PRO A 386 0.243 0.075 -7.253 1.00 0.00 C ATOM 0 HA PRO A 386 -2.314 2.088 -7.069 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.362 1.717 -9.653 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.417 2.598 -8.469 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.165 -0.276 -9.334 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.101 0.900 -9.043 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.458 -0.992 -7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.040 0.592 -6.719 1.00 0.00 H new ATOM 173 N VAL A 387 -3.094 -0.822 -7.981 1.00 0.00 N ATOM 174 CA VAL A 387 -4.172 -1.652 -8.505 1.00 0.00 C ATOM 175 C VAL A 387 -5.497 -1.325 -7.827 1.00 0.00 C ATOM 176 O VAL A 387 -6.539 -1.248 -8.479 1.00 0.00 O ATOM 177 CB VAL A 387 -3.868 -3.151 -8.317 1.00 0.00 C ATOM 178 CG1 VAL A 387 -5.017 -3.998 -8.841 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.564 -3.520 -9.008 1.00 0.00 C ATOM 0 H VAL A 387 -2.391 -1.332 -7.446 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.249 -1.435 -9.570 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.757 -3.351 -7.251 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.785 -5.054 -8.700 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.929 -3.751 -8.297 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.162 -3.797 -9.902 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.364 -4.582 -8.865 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.644 -3.306 -10.074 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.748 -2.937 -8.581 1.00 0.00 H new ATOM 189 N CYS A 388 -5.451 -1.131 -6.513 1.00 0.00 N ATOM 190 CA CYS A 388 -6.648 -0.812 -5.744 1.00 0.00 C ATOM 191 C CYS A 388 -6.537 0.574 -5.115 1.00 0.00 C ATOM 192 O CYS A 388 -7.544 1.225 -4.839 1.00 0.00 O ATOM 193 CB CYS A 388 -6.875 -1.861 -4.654 1.00 0.00 C ATOM 194 SG CYS A 388 -5.686 -1.771 -3.276 1.00 0.00 S ATOM 0 H CYS A 388 -4.597 -1.189 -5.958 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.499 -0.816 -6.426 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.884 -1.745 -4.258 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.821 -2.853 -5.102 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.259 -2.966 -2.993 1.00 0.00 H new ATOM 199 N GLY A 389 -5.304 1.020 -4.893 1.00 0.00 N ATOM 200 CA GLY A 389 -5.083 2.326 -4.300 1.00 0.00 C ATOM 201 C GLY A 389 -4.640 2.237 -2.853 1.00 0.00 C ATOM 202 O GLY A 389 -5.421 2.508 -1.939 1.00 0.00 O ATOM 0 H GLY A 389 -4.455 0.500 -5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.327 2.860 -4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -6.002 2.910 -4.361 1.00 0.00 H new ATOM 206 N LEU A 390 -3.386 1.856 -2.642 1.00 0.00 N ATOM 207 CA LEU A 390 -2.840 1.730 -1.295 1.00 0.00 C ATOM 208 C LEU A 390 -1.326 1.552 -1.334 1.00 0.00 C ATOM 209 O LEU A 390 -0.826 0.482 -1.682 1.00 0.00 O ATOM 210 CB LEU A 390 -3.485 0.547 -0.570 1.00 0.00 C ATOM 211 CG LEU A 390 -3.391 0.563 0.956 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.600 1.260 1.559 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.265 -0.854 1.497 1.00 0.00 C ATOM 0 H LEU A 390 -2.727 1.629 -3.387 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.065 2.648 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.538 0.506 -0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -3.023 -0.371 -0.933 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.498 1.120 1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.515 1.261 2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.646 2.287 1.197 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.508 0.732 1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.199 -0.824 2.585 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.139 -1.435 1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.366 -1.320 1.092 1.00 0.00 H new ATOM 225 N ARG A 391 -0.601 2.607 -0.975 1.00 0.00 N ATOM 226 CA ARG A 391 0.856 2.566 -0.969 1.00 0.00 C ATOM 227 C ARG A 391 1.369 1.613 0.107 1.00 0.00 C ATOM 228 O ARG A 391 0.632 1.234 1.018 1.00 0.00 O ATOM 229 CB ARG A 391 1.425 3.967 -0.737 1.00 0.00 C ATOM 230 CG ARG A 391 1.350 4.865 -1.961 1.00 0.00 C ATOM 231 CD ARG A 391 2.097 6.171 -1.741 1.00 0.00 C ATOM 232 NE ARG A 391 1.466 6.997 -0.715 1.00 0.00 N ATOM 233 CZ ARG A 391 2.027 8.085 -0.199 1.00 0.00 C ATOM 234 NH1 ARG A 391 3.224 8.476 -0.612 1.00 0.00 N ATOM 235 NH2 ARG A 391 1.389 8.784 0.732 1.00 0.00 N ATOM 0 H ARG A 391 -0.999 3.500 -0.685 1.00 0.00 H new ATOM 0 HA ARG A 391 1.188 2.202 -1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.883 4.439 0.083 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.465 3.880 -0.424 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.771 4.345 -2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.307 5.076 -2.195 1.00 0.00 H new ATOM 0 HD2 ARG A 391 3.125 5.956 -1.451 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.140 6.726 -2.678 1.00 0.00 H new ATOM 0 HE ARG A 391 0.544 6.723 -0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 391 3.716 7.941 -1.327 1.00 0.00 H new ATOM 0 HH12 ARG A 391 3.653 9.312 -0.214 1.00 0.00 H new ATOM 0 HH21 ARG A 391 0.467 8.486 1.052 1.00 0.00 H new ATOM 0 HH22 ARG A 391 1.820 9.619 1.128 1.00 0.00 H new ATOM 249 N PHE A 392 2.636 1.230 -0.005 1.00 0.00 N ATOM 250 CA PHE A 392 3.247 0.319 0.956 1.00 0.00 C ATOM 251 C PHE A 392 4.674 0.752 1.284 1.00 0.00 C ATOM 252 O PHE A 392 5.366 1.335 0.448 1.00 0.00 O ATOM 253 CB PHE A 392 3.249 -1.109 0.409 1.00 0.00 C ATOM 254 CG PHE A 392 2.030 -1.899 0.790 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.793 -1.596 0.244 1.00 0.00 C ATOM 256 CD2 PHE A 392 2.120 -2.944 1.695 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.331 -2.320 0.595 1.00 0.00 C ATOM 258 CE2 PHE A 392 1.000 -3.673 2.049 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.227 -3.361 1.497 1.00 0.00 C ATOM 0 H PHE A 392 3.260 1.536 -0.752 1.00 0.00 H new ATOM 0 HA PHE A 392 2.657 0.348 1.872 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.324 -1.073 -0.678 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.136 -1.627 0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.706 -0.785 -0.464 1.00 0.00 H new ATOM 0 HD2 PHE A 392 3.077 -3.192 2.129 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.290 -2.072 0.164 1.00 0.00 H new ATOM 0 HE2 PHE A 392 1.084 -4.485 2.756 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.103 -3.930 1.770 1.00 0.00 H new ATOM 269 N LYS A 393 5.107 0.464 2.506 1.00 0.00 N ATOM 270 CA LYS A 393 6.450 0.821 2.946 1.00 0.00 C ATOM 271 C LYS A 393 7.380 -0.387 2.892 1.00 0.00 C ATOM 272 O LYS A 393 8.585 -0.245 2.685 1.00 0.00 O ATOM 273 CB LYS A 393 6.410 1.384 4.369 1.00 0.00 C ATOM 274 CG LYS A 393 6.169 2.882 4.424 1.00 0.00 C ATOM 275 CD LYS A 393 7.392 3.661 3.970 1.00 0.00 C ATOM 276 CE LYS A 393 7.404 5.067 4.551 1.00 0.00 C ATOM 277 NZ LYS A 393 8.734 5.720 4.396 1.00 0.00 N ATOM 0 H LYS A 393 4.547 -0.016 3.210 1.00 0.00 H new ATOM 0 HA LYS A 393 6.835 1.584 2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 393 5.624 0.877 4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.353 1.158 4.867 1.00 0.00 H new ATOM 0 HG2 LYS A 393 5.318 3.138 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 393 5.909 3.172 5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 393 8.295 3.132 4.275 1.00 0.00 H new ATOM 0 HD3 LYS A 393 7.407 3.716 2.881 1.00 0.00 H new ATOM 0 HE2 LYS A 393 6.643 5.671 4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 393 7.141 5.025 5.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 8.701 6.676 4.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 9.456 5.158 4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 8.974 5.783 3.386 1.00 0.00 H new ATOM 291 N ARG A 394 6.812 -1.574 3.078 1.00 0.00 N ATOM 292 CA ARG A 394 7.591 -2.806 3.049 1.00 0.00 C ATOM 293 C ARG A 394 7.592 -3.416 1.650 1.00 0.00 C ATOM 294 O ARG A 394 6.600 -3.338 0.926 1.00 0.00 O ATOM 295 CB ARG A 394 7.029 -3.813 4.055 1.00 0.00 C ATOM 296 CG ARG A 394 7.464 -3.550 5.487 1.00 0.00 C ATOM 297 CD ARG A 394 6.494 -4.162 6.486 1.00 0.00 C ATOM 298 NE ARG A 394 7.142 -4.477 7.756 1.00 0.00 N ATOM 299 CZ ARG A 394 7.946 -5.520 7.932 1.00 0.00 C ATOM 300 NH1 ARG A 394 8.200 -6.343 6.924 1.00 0.00 N ATOM 301 NH2 ARG A 394 8.499 -5.740 9.118 1.00 0.00 N ATOM 0 H ARG A 394 5.816 -1.709 3.250 1.00 0.00 H new ATOM 0 HA ARG A 394 8.618 -2.564 3.322 1.00 0.00 H new ATOM 0 HB2 ARG A 394 5.940 -3.794 4.006 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.344 -4.816 3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 394 8.461 -3.962 5.647 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.532 -2.475 5.656 1.00 0.00 H new ATOM 0 HD2 ARG A 394 5.670 -3.470 6.661 1.00 0.00 H new ATOM 0 HD3 ARG A 394 6.064 -5.070 6.064 1.00 0.00 H new ATOM 0 HE ARG A 394 6.968 -3.863 8.552 1.00 0.00 H new ATOM 0 HH11 ARG A 394 7.778 -6.176 6.011 1.00 0.00 H new ATOM 0 HH12 ARG A 394 8.818 -7.143 7.062 1.00 0.00 H new ATOM 0 HH21 ARG A 394 8.307 -5.108 9.895 1.00 0.00 H new ATOM 0 HH22 ARG A 394 9.116 -6.541 9.252 1.00 0.00 H new ATOM 315 N LYS A 395 8.714 -4.023 1.277 1.00 0.00 N ATOM 316 CA LYS A 395 8.846 -4.647 -0.034 1.00 0.00 C ATOM 317 C LYS A 395 8.355 -6.090 -0.002 1.00 0.00 C ATOM 318 O LYS A 395 7.933 -6.635 -1.022 1.00 0.00 O ATOM 319 CB LYS A 395 10.304 -4.604 -0.498 1.00 0.00 C ATOM 320 CG LYS A 395 10.501 -5.065 -1.931 1.00 0.00 C ATOM 321 CD LYS A 395 11.857 -5.724 -2.124 1.00 0.00 C ATOM 322 CE LYS A 395 12.930 -4.701 -2.461 1.00 0.00 C ATOM 323 NZ LYS A 395 13.336 -3.909 -1.267 1.00 0.00 N ATOM 0 H LYS A 395 9.545 -4.096 1.864 1.00 0.00 H new ATOM 0 HA LYS A 395 8.230 -4.088 -0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.678 -3.585 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.905 -5.230 0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.712 -5.768 -2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 395 10.411 -4.212 -2.604 1.00 0.00 H new ATOM 0 HD2 LYS A 395 12.135 -6.259 -1.216 1.00 0.00 H new ATOM 0 HD3 LYS A 395 11.793 -6.463 -2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 395 13.801 -5.211 -2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.560 -4.028 -3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 14.290 -3.521 -1.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 12.664 -3.129 -1.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 13.339 -4.523 -0.428 1.00 0.00 H new ATOM 337 N ASP A 396 8.411 -6.703 1.175 1.00 0.00 N ATOM 338 CA ASP A 396 7.969 -8.083 1.341 1.00 0.00 C ATOM 339 C ASP A 396 6.489 -8.139 1.707 1.00 0.00 C ATOM 340 O ASP A 396 5.801 -9.113 1.402 1.00 0.00 O ATOM 341 CB ASP A 396 8.800 -8.782 2.418 1.00 0.00 C ATOM 342 CG ASP A 396 8.670 -8.115 3.773 1.00 0.00 C ATOM 343 OD1 ASP A 396 9.217 -7.005 3.944 1.00 0.00 O ATOM 344 OD2 ASP A 396 8.020 -8.702 4.663 1.00 0.00 O ATOM 0 H ASP A 396 8.758 -6.266 2.029 1.00 0.00 H new ATOM 0 HA ASP A 396 8.110 -8.600 0.392 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.486 -9.823 2.497 1.00 0.00 H new ATOM 0 HB3 ASP A 396 9.848 -8.787 2.118 1.00 0.00 H new ATOM 349 N ARG A 397 6.007 -7.089 2.363 1.00 0.00 N ATOM 350 CA ARG A 397 4.609 -7.020 2.772 1.00 0.00 C ATOM 351 C ARG A 397 3.729 -6.540 1.622 1.00 0.00 C ATOM 352 O ARG A 397 2.558 -6.907 1.528 1.00 0.00 O ATOM 353 CB ARG A 397 4.453 -6.085 3.973 1.00 0.00 C ATOM 354 CG ARG A 397 3.183 -6.327 4.772 1.00 0.00 C ATOM 355 CD ARG A 397 3.409 -7.339 5.884 1.00 0.00 C ATOM 356 NE ARG A 397 2.171 -8.006 6.277 1.00 0.00 N ATOM 357 CZ ARG A 397 1.190 -7.404 6.940 1.00 0.00 C ATOM 358 NH1 ARG A 397 1.302 -6.128 7.283 1.00 0.00 N ATOM 359 NH2 ARG A 397 0.094 -8.079 7.263 1.00 0.00 N ATOM 0 H ARG A 397 6.563 -6.275 2.623 1.00 0.00 H new ATOM 0 HA ARG A 397 4.290 -8.023 3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.314 -6.205 4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.461 -5.053 3.623 1.00 0.00 H new ATOM 0 HG2 ARG A 397 2.836 -5.386 5.200 1.00 0.00 H new ATOM 0 HG3 ARG A 397 2.396 -6.684 4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 397 4.133 -8.084 5.554 1.00 0.00 H new ATOM 0 HD3 ARG A 397 3.840 -6.836 6.750 1.00 0.00 H new ATOM 0 HE ARG A 397 2.053 -8.988 6.029 1.00 0.00 H new ATOM 0 HH11 ARG A 397 2.143 -5.606 7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 397 0.547 -5.669 7.792 1.00 0.00 H new ATOM 0 HH21 ARG A 397 0.004 -9.061 7.002 1.00 0.00 H new ATOM 0 HH22 ARG A 397 -0.659 -7.616 7.772 1.00 0.00 H new ATOM 373 N MET A 398 4.301 -5.716 0.750 1.00 0.00 N ATOM 374 CA MET A 398 3.568 -5.186 -0.395 1.00 0.00 C ATOM 375 C MET A 398 3.316 -6.277 -1.431 1.00 0.00 C ATOM 376 O MET A 398 2.297 -6.266 -2.122 1.00 0.00 O ATOM 377 CB MET A 398 4.341 -4.030 -1.031 1.00 0.00 C ATOM 378 CG MET A 398 5.682 -4.444 -1.615 1.00 0.00 C ATOM 379 SD MET A 398 5.583 -4.842 -3.370 1.00 0.00 S ATOM 380 CE MET A 398 7.288 -4.609 -3.867 1.00 0.00 C ATOM 0 H MET A 398 5.269 -5.401 0.814 1.00 0.00 H new ATOM 0 HA MET A 398 2.605 -4.818 -0.040 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.732 -3.587 -1.819 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.504 -3.256 -0.281 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.401 -3.638 -1.469 1.00 0.00 H new ATOM 0 HG3 MET A 398 6.059 -5.310 -1.071 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.332 -3.901 -4.695 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.862 -4.220 -3.026 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.709 -5.564 -4.183 1.00 0.00 H new ATOM 390 N SER A 399 4.251 -7.216 -1.535 1.00 0.00 N ATOM 391 CA SER A 399 4.131 -8.311 -2.490 1.00 0.00 C ATOM 392 C SER A 399 3.010 -9.264 -2.087 1.00 0.00 C ATOM 393 O SER A 399 2.434 -9.954 -2.929 1.00 0.00 O ATOM 394 CB SER A 399 5.453 -9.075 -2.590 1.00 0.00 C ATOM 395 OG SER A 399 5.688 -9.843 -1.423 1.00 0.00 O ATOM 0 H SER A 399 5.100 -7.240 -0.970 1.00 0.00 H new ATOM 0 HA SER A 399 3.890 -7.886 -3.464 1.00 0.00 H new ATOM 0 HB2 SER A 399 5.433 -9.729 -3.462 1.00 0.00 H new ATOM 0 HB3 SER A 399 6.273 -8.372 -2.737 1.00 0.00 H new ATOM 0 HG SER A 399 5.686 -9.255 -0.639 1.00 0.00 H new ATOM 401 N TYR A 400 2.705 -9.296 -0.795 1.00 0.00 N ATOM 402 CA TYR A 400 1.654 -10.165 -0.278 1.00 0.00 C ATOM 403 C TYR A 400 0.278 -9.542 -0.492 1.00 0.00 C ATOM 404 O TYR A 400 -0.728 -10.246 -0.583 1.00 0.00 O ATOM 405 CB TYR A 400 1.876 -10.439 1.210 1.00 0.00 C ATOM 406 CG TYR A 400 1.151 -11.666 1.714 1.00 0.00 C ATOM 407 CD1 TYR A 400 1.304 -12.896 1.086 1.00 0.00 C ATOM 408 CD2 TYR A 400 0.312 -11.596 2.819 1.00 0.00 C ATOM 409 CE1 TYR A 400 0.642 -14.019 1.542 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.353 -12.714 3.284 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.185 -13.923 2.642 1.00 0.00 C ATOM 412 OH TYR A 400 -0.845 -15.040 3.101 1.00 0.00 O ATOM 0 H TYR A 400 3.171 -8.730 -0.086 1.00 0.00 H new ATOM 0 HA TYR A 400 1.695 -11.107 -0.824 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.944 -10.557 1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.548 -9.572 1.783 1.00 0.00 H new ATOM 0 HD1 TYR A 400 1.952 -12.975 0.226 1.00 0.00 H new ATOM 0 HD2 TYR A 400 0.177 -10.651 3.324 1.00 0.00 H new ATOM 0 HE1 TYR A 400 0.771 -14.967 1.040 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.001 -12.642 4.145 1.00 0.00 H new ATOM 0 HH TYR A 400 -1.385 -14.802 3.883 1.00 0.00 H new ATOM 422 N HIS A 401 0.242 -8.216 -0.573 1.00 0.00 N ATOM 423 CA HIS A 401 -1.010 -7.496 -0.778 1.00 0.00 C ATOM 424 C HIS A 401 -1.267 -7.265 -2.264 1.00 0.00 C ATOM 425 O HIS A 401 -2.320 -7.633 -2.786 1.00 0.00 O ATOM 426 CB HIS A 401 -0.980 -6.157 -0.040 1.00 0.00 C ATOM 427 CG HIS A 401 -2.194 -5.313 -0.280 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.420 -5.578 0.293 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.365 -4.203 -1.035 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.293 -4.669 -0.101 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.678 -3.822 -0.907 1.00 0.00 N ATOM 0 H HIS A 401 1.065 -7.618 -0.500 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.820 -8.105 -0.377 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.883 -6.343 1.030 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.095 -5.601 -0.349 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.609 -3.709 -1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.333 -4.625 0.187 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -4.108 -3.016 -1.360 1.00 0.00 H new ATOM 439 N VAL A 402 -0.299 -6.654 -2.940 1.00 0.00 N ATOM 440 CA VAL A 402 -0.421 -6.375 -4.366 1.00 0.00 C ATOM 441 C VAL A 402 -0.798 -7.633 -5.142 1.00 0.00 C ATOM 442 O VAL A 402 -1.602 -7.582 -6.072 1.00 0.00 O ATOM 443 CB VAL A 402 0.889 -5.804 -4.940 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.752 -5.551 -6.433 1.00 0.00 C ATOM 445 CG2 VAL A 402 1.279 -4.529 -4.208 1.00 0.00 C ATOM 0 H VAL A 402 0.578 -6.343 -2.523 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.211 -5.633 -4.477 1.00 0.00 H new ATOM 0 HB VAL A 402 1.681 -6.538 -4.792 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.687 -5.148 -6.821 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.522 -6.488 -6.941 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.052 -4.836 -6.609 1.00 0.00 H new ATOM 0 HG21 VAL A 402 2.207 -4.139 -4.626 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.489 -3.787 -4.323 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.421 -4.746 -3.149 1.00 0.00 H new ATOM 455 N ARG A 403 -0.211 -8.760 -4.752 1.00 0.00 N ATOM 456 CA ARG A 403 -0.484 -10.031 -5.412 1.00 0.00 C ATOM 457 C ARG A 403 -1.896 -10.515 -5.095 1.00 0.00 C ATOM 458 O ARG A 403 -2.515 -11.218 -5.894 1.00 0.00 O ATOM 459 CB ARG A 403 0.538 -11.084 -4.979 1.00 0.00 C ATOM 460 CG ARG A 403 1.906 -10.905 -5.616 1.00 0.00 C ATOM 461 CD ARG A 403 1.908 -11.361 -7.067 1.00 0.00 C ATOM 462 NE ARG A 403 1.577 -12.778 -7.195 1.00 0.00 N ATOM 463 CZ ARG A 403 1.676 -13.456 -8.333 1.00 0.00 C ATOM 464 NH1 ARG A 403 2.096 -12.849 -9.435 1.00 0.00 N ATOM 465 NH2 ARG A 403 1.356 -14.743 -8.371 1.00 0.00 N ATOM 0 H ARG A 403 0.456 -8.819 -3.983 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.404 -9.879 -6.488 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.645 -11.050 -3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 403 0.156 -12.073 -5.231 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.199 -9.857 -5.562 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.648 -11.473 -5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.190 -10.768 -7.634 1.00 0.00 H new ATOM 0 HD3 ARG A 403 2.890 -11.177 -7.504 1.00 0.00 H new ATOM 0 HE ARG A 403 1.252 -13.274 -6.365 1.00 0.00 H new ATOM 0 HH11 ARG A 403 2.344 -11.860 -9.410 1.00 0.00 H new ATOM 0 HH12 ARG A 403 2.171 -13.371 -10.308 1.00 0.00 H new ATOM 0 HH21 ARG A 403 1.033 -15.213 -7.525 1.00 0.00 H new ATOM 0 HH22 ARG A 403 1.433 -15.262 -9.246 1.00 0.00 H new ATOM 479 N SER A 404 -2.398 -10.135 -3.925 1.00 0.00 N ATOM 480 CA SER A 404 -3.734 -10.534 -3.500 1.00 0.00 C ATOM 481 C SER A 404 -4.766 -10.203 -4.574 1.00 0.00 C ATOM 482 O SER A 404 -5.782 -10.887 -4.707 1.00 0.00 O ATOM 483 CB SER A 404 -4.105 -9.838 -2.189 1.00 0.00 C ATOM 484 OG SER A 404 -5.258 -10.424 -1.609 1.00 0.00 O ATOM 0 H SER A 404 -1.899 -9.551 -3.254 1.00 0.00 H new ATOM 0 HA SER A 404 -3.731 -11.612 -3.342 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.270 -9.902 -1.491 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.285 -8.779 -2.374 1.00 0.00 H new ATOM 0 HG SER A 404 -5.474 -9.963 -0.772 1.00 0.00 H new ATOM 490 N HIS A 405 -4.499 -9.149 -5.339 1.00 0.00 N ATOM 491 CA HIS A 405 -5.403 -8.727 -6.402 1.00 0.00 C ATOM 492 C HIS A 405 -5.214 -9.586 -7.649 1.00 0.00 C ATOM 493 O HIS A 405 -6.163 -10.194 -8.146 1.00 0.00 O ATOM 494 CB HIS A 405 -5.171 -7.255 -6.743 1.00 0.00 C ATOM 495 CG HIS A 405 -5.318 -6.338 -5.568 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.540 -5.989 -5.033 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.387 -5.698 -4.823 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.354 -5.173 -4.011 1.00 0.00 C ATOM 499 NE2 HIS A 405 -5.056 -4.980 -3.862 1.00 0.00 N ATOM 0 H HIS A 405 -3.664 -8.572 -5.242 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.426 -8.853 -6.047 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.170 -7.140 -7.160 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.876 -6.955 -7.518 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.446 -6.311 -5.373 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.317 -5.743 -4.959 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -7.131 -4.738 -3.401 1.00 0.00 H new