USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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 155:sc= -1.51! USER MOD Set 1.2: A 388 CYS SG : rot -72:sc= 0.81 USER MOD Set 1.3: A 401 HIS :FLIP no HD1:sc= 0.0598 F(o=-2.9,f=-1.4) USER MOD Set 1.4: A 405 HIS : no HD1:sc= -0.806 K(o=-1.4,f=-3.1) USER MOD Single : A 383 TYR OH : rot 180:sc= -0.0118 USER MOD Single : A 384 SER OG : rot 160:sc= -0.705 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 -128:sc= -0.686 (180deg=-3.71!) USER MOD Single : A 399 SER OG : rot 84:sc= 0.617 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 7.334 1.104 -3.775 1.00 0.00 N ATOM 118 CA TYR A 383 6.552 -0.105 -3.544 1.00 0.00 C ATOM 119 C TYR A 383 5.138 0.241 -3.087 1.00 0.00 C ATOM 120 O TYR A 383 4.832 0.202 -1.895 1.00 0.00 O ATOM 121 CB TYR A 383 7.236 -0.988 -2.499 1.00 0.00 C ATOM 122 CG TYR A 383 8.723 -1.147 -2.721 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.213 -1.762 -3.867 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.639 -0.682 -1.785 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.571 -1.910 -4.073 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.998 -0.825 -1.983 1.00 0.00 C ATOM 127 CZ TYR A 383 11.460 -1.439 -3.129 1.00 0.00 C ATOM 128 OH TYR A 383 12.813 -1.584 -3.331 1.00 0.00 O ATOM 0 HA TYR A 383 6.487 -0.651 -4.485 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.068 -0.562 -1.510 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.769 -1.973 -2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.520 -2.130 -4.609 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.282 -0.200 -0.887 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.935 -2.392 -4.968 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.696 -0.458 -1.245 1.00 0.00 H new ATOM 0 HH TYR A 383 13.300 -1.198 -2.573 1.00 0.00 H new ATOM 138 N SER A 384 4.280 0.579 -4.044 1.00 0.00 N ATOM 139 CA SER A 384 2.898 0.935 -3.741 1.00 0.00 C ATOM 140 C SER A 384 1.929 -0.045 -4.394 1.00 0.00 C ATOM 141 O SER A 384 2.326 -0.879 -5.210 1.00 0.00 O ATOM 142 CB SER A 384 2.600 2.358 -4.216 1.00 0.00 C ATOM 143 OG SER A 384 3.397 3.304 -3.524 1.00 0.00 O ATOM 0 H SER A 384 4.517 0.614 -5.035 1.00 0.00 H new ATOM 0 HA SER A 384 2.764 0.885 -2.660 1.00 0.00 H new ATOM 0 HB2 SER A 384 2.787 2.434 -5.287 1.00 0.00 H new ATOM 0 HB3 SER A 384 1.545 2.583 -4.060 1.00 0.00 H new ATOM 0 HG SER A 384 3.437 4.137 -4.039 1.00 0.00 H new ATOM 149 N CYS A 385 0.656 0.061 -4.031 1.00 0.00 N ATOM 150 CA CYS A 385 -0.372 -0.815 -4.580 1.00 0.00 C ATOM 151 C CYS A 385 -1.355 -0.028 -5.442 1.00 0.00 C ATOM 152 O CYS A 385 -2.487 0.248 -5.044 1.00 0.00 O ATOM 153 CB CYS A 385 -1.123 -1.525 -3.451 1.00 0.00 C ATOM 154 SG CYS A 385 -2.092 -2.969 -3.995 1.00 0.00 S ATOM 0 H CYS A 385 0.311 0.746 -3.358 1.00 0.00 H new ATOM 0 HA CYS A 385 0.118 -1.560 -5.207 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.404 -1.846 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.793 -0.812 -2.970 1.00 0.00 H new ATOM 0 HG CYS A 385 -2.244 -3.790 -2.998 1.00 0.00 H new ATOM 159 N PRO A 386 -0.913 0.344 -6.653 1.00 0.00 N ATOM 160 CA PRO A 386 -1.737 1.104 -7.597 1.00 0.00 C ATOM 161 C PRO A 386 -2.885 0.276 -8.162 1.00 0.00 C ATOM 162 O PRO A 386 -3.765 0.800 -8.845 1.00 0.00 O ATOM 163 CB PRO A 386 -0.751 1.479 -8.706 1.00 0.00 C ATOM 164 CG PRO A 386 0.307 0.432 -8.643 1.00 0.00 C ATOM 165 CD PRO A 386 0.425 0.050 -7.193 1.00 0.00 C ATOM 0 HA PRO A 386 -2.213 1.962 -7.123 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.238 1.491 -9.681 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.334 2.473 -8.545 1.00 0.00 H new ATOM 0 HG2 PRO A 386 0.039 -0.431 -9.253 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.255 0.811 -9.025 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.684 -1.002 -7.074 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.198 0.628 -6.687 1.00 0.00 H new ATOM 173 N VAL A 387 -2.870 -1.022 -7.874 1.00 0.00 N ATOM 174 CA VAL A 387 -3.911 -1.923 -8.353 1.00 0.00 C ATOM 175 C VAL A 387 -5.252 -1.610 -7.699 1.00 0.00 C ATOM 176 O VAL A 387 -6.294 -1.621 -8.357 1.00 0.00 O ATOM 177 CB VAL A 387 -3.550 -3.395 -8.077 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.661 -4.317 -8.555 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.228 -3.752 -8.740 1.00 0.00 C ATOM 0 H VAL A 387 -2.148 -1.473 -7.311 1.00 0.00 H new ATOM 0 HA VAL A 387 -3.990 -1.771 -9.429 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.439 -3.528 -7.001 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.387 -5.352 -8.351 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.585 -4.076 -8.030 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -4.808 -4.185 -9.627 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -1.988 -4.795 -8.535 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.309 -3.603 -9.817 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.438 -3.114 -8.344 1.00 0.00 H new ATOM 189 N CYS A 388 -5.221 -1.330 -6.401 1.00 0.00 N ATOM 190 CA CYS A 388 -6.433 -1.013 -5.656 1.00 0.00 C ATOM 191 C CYS A 388 -6.380 0.411 -5.112 1.00 0.00 C ATOM 192 O CYS A 388 -7.414 1.044 -4.896 1.00 0.00 O ATOM 193 CB CYS A 388 -6.625 -2.004 -4.506 1.00 0.00 C ATOM 194 SG CYS A 388 -5.404 -1.831 -3.165 1.00 0.00 S ATOM 0 H CYS A 388 -4.368 -1.316 -5.842 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.279 -1.091 -6.338 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.625 -1.874 -4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.573 -3.018 -4.902 1.00 0.00 H new ATOM 0 HG CYS A 388 -4.250 -2.271 -3.570 1.00 0.00 H new ATOM 199 N GLY A 389 -5.168 0.911 -4.892 1.00 0.00 N ATOM 200 CA GLY A 389 -5.002 2.256 -4.374 1.00 0.00 C ATOM 201 C GLY A 389 -4.586 2.270 -2.917 1.00 0.00 C ATOM 202 O GLY A 389 -5.393 2.570 -2.036 1.00 0.00 O ATOM 0 H GLY A 389 -4.297 0.408 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.253 2.780 -4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.938 2.803 -4.486 1.00 0.00 H new ATOM 206 N LEU A 390 -3.324 1.944 -2.660 1.00 0.00 N ATOM 207 CA LEU A 390 -2.802 1.918 -1.298 1.00 0.00 C ATOM 208 C LEU A 390 -1.283 1.781 -1.300 1.00 0.00 C ATOM 209 O LEU A 390 -0.744 0.744 -1.687 1.00 0.00 O ATOM 210 CB LEU A 390 -3.429 0.765 -0.513 1.00 0.00 C ATOM 211 CG LEU A 390 -3.366 0.879 1.011 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.525 0.129 1.650 1.00 0.00 C ATOM 213 CD2 LEU A 390 -2.036 0.354 1.531 1.00 0.00 C ATOM 0 H LEU A 390 -2.643 1.694 -3.377 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.062 2.861 -0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.475 0.677 -0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.935 -0.161 -0.809 1.00 0.00 H new ATOM 0 HG LEU A 390 -3.448 1.932 1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.464 0.221 2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -5.468 0.552 1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -4.475 -0.924 1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -2.009 0.443 2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -1.923 -0.693 1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -1.221 0.935 1.099 1.00 0.00 H new ATOM 225 N ARG A 391 -0.599 2.833 -0.863 1.00 0.00 N ATOM 226 CA ARG A 391 0.859 2.830 -0.813 1.00 0.00 C ATOM 227 C ARG A 391 1.365 1.813 0.205 1.00 0.00 C ATOM 228 O ARG A 391 0.633 1.402 1.106 1.00 0.00 O ATOM 229 CB ARG A 391 1.381 4.224 -0.461 1.00 0.00 C ATOM 230 CG ARG A 391 1.455 5.165 -1.652 1.00 0.00 C ATOM 231 CD ARG A 391 1.611 6.612 -1.210 1.00 0.00 C ATOM 232 NE ARG A 391 3.014 6.997 -1.084 1.00 0.00 N ATOM 233 CZ ARG A 391 3.416 8.153 -0.568 1.00 0.00 C ATOM 234 NH1 ARG A 391 2.525 9.033 -0.132 1.00 0.00 N ATOM 235 NH2 ARG A 391 4.711 8.431 -0.487 1.00 0.00 N ATOM 0 H ARG A 391 -1.030 3.698 -0.538 1.00 0.00 H new ATOM 0 HA ARG A 391 1.231 2.549 -1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.735 4.663 0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.374 4.131 -0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 391 2.296 4.885 -2.287 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.552 5.063 -2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.119 7.266 -1.930 1.00 0.00 H new ATOM 0 HD3 ARG A 391 1.108 6.755 -0.253 1.00 0.00 H new ATOM 0 HE ARG A 391 3.725 6.342 -1.410 1.00 0.00 H new ATOM 0 HH11 ARG A 391 1.529 8.823 -0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 391 2.836 9.920 0.264 1.00 0.00 H new ATOM 0 HH21 ARG A 391 5.399 7.757 -0.821 1.00 0.00 H new ATOM 0 HH22 ARG A 391 5.018 9.319 -0.091 1.00 0.00 H new ATOM 249 N PHE A 392 2.623 1.409 0.056 1.00 0.00 N ATOM 250 CA PHE A 392 3.227 0.439 0.961 1.00 0.00 C ATOM 251 C PHE A 392 4.672 0.816 1.276 1.00 0.00 C ATOM 252 O PHE A 392 5.413 1.267 0.402 1.00 0.00 O ATOM 253 CB PHE A 392 3.175 -0.962 0.350 1.00 0.00 C ATOM 254 CG PHE A 392 1.959 -1.747 0.752 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.727 -1.486 0.173 1.00 0.00 C ATOM 256 CD2 PHE A 392 2.048 -2.745 1.709 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.393 -2.206 0.542 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.931 -3.469 2.082 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.291 -3.199 1.497 1.00 0.00 C ATOM 0 H PHE A 392 3.243 1.739 -0.683 1.00 0.00 H new ATOM 0 HA PHE A 392 2.658 0.443 1.891 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.200 -0.877 -0.736 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.068 -1.513 0.647 1.00 0.00 H new ATOM 0 HD1 PHE A 392 0.642 -0.711 -0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 392 3.001 -2.960 2.169 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.348 -1.993 0.084 1.00 0.00 H new ATOM 0 HE2 PHE A 392 1.014 -4.244 2.829 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.165 -3.763 1.786 1.00 0.00 H new ATOM 269 N LYS A 393 5.067 0.628 2.530 1.00 0.00 N ATOM 270 CA LYS A 393 6.422 0.946 2.963 1.00 0.00 C ATOM 271 C LYS A 393 7.330 -0.275 2.852 1.00 0.00 C ATOM 272 O LYS A 393 8.536 -0.147 2.647 1.00 0.00 O ATOM 273 CB LYS A 393 6.413 1.458 4.405 1.00 0.00 C ATOM 274 CG LYS A 393 7.554 2.409 4.720 1.00 0.00 C ATOM 275 CD LYS A 393 8.802 1.658 5.154 1.00 0.00 C ATOM 276 CE LYS A 393 9.714 2.534 6.000 1.00 0.00 C ATOM 277 NZ LYS A 393 10.961 1.821 6.390 1.00 0.00 N ATOM 0 H LYS A 393 4.466 0.256 3.266 1.00 0.00 H new ATOM 0 HA LYS A 393 6.811 1.727 2.309 1.00 0.00 H new ATOM 0 HB2 LYS A 393 5.466 1.964 4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 393 6.463 0.607 5.084 1.00 0.00 H new ATOM 0 HG2 LYS A 393 7.779 3.013 3.841 1.00 0.00 H new ATOM 0 HG3 LYS A 393 7.249 3.096 5.509 1.00 0.00 H new ATOM 0 HD2 LYS A 393 8.516 0.773 5.722 1.00 0.00 H new ATOM 0 HD3 LYS A 393 9.343 1.311 4.274 1.00 0.00 H new ATOM 0 HE2 LYS A 393 9.970 3.436 5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 393 9.182 2.853 6.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 11.556 2.451 6.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 10.718 0.974 6.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 11.482 1.539 5.535 1.00 0.00 H new ATOM 291 N ARG A 394 6.740 -1.459 2.988 1.00 0.00 N ATOM 292 CA ARG A 394 7.496 -2.703 2.903 1.00 0.00 C ATOM 293 C ARG A 394 7.464 -3.262 1.484 1.00 0.00 C ATOM 294 O ARG A 394 6.451 -3.169 0.791 1.00 0.00 O ATOM 295 CB ARG A 394 6.933 -3.734 3.882 1.00 0.00 C ATOM 296 CG ARG A 394 7.398 -3.532 5.315 1.00 0.00 C ATOM 297 CD ARG A 394 8.877 -3.851 5.471 1.00 0.00 C ATOM 298 NE ARG A 394 9.234 -4.123 6.861 1.00 0.00 N ATOM 299 CZ ARG A 394 9.384 -3.176 7.780 1.00 0.00 C ATOM 300 NH1 ARG A 394 9.207 -1.902 7.459 1.00 0.00 N ATOM 301 NH2 ARG A 394 9.711 -3.502 9.024 1.00 0.00 N ATOM 0 H ARG A 394 5.742 -1.582 3.157 1.00 0.00 H new ATOM 0 HA ARG A 394 8.532 -2.489 3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 394 5.844 -3.693 3.853 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.223 -4.732 3.552 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.213 -2.501 5.617 1.00 0.00 H new ATOM 0 HG3 ARG A 394 6.815 -4.168 5.981 1.00 0.00 H new ATOM 0 HD2 ARG A 394 9.128 -4.715 4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 394 9.469 -3.014 5.102 1.00 0.00 H new ATOM 0 HE ARG A 394 9.376 -5.093 7.141 1.00 0.00 H new ATOM 0 HH11 ARG A 394 8.955 -1.647 6.504 1.00 0.00 H new ATOM 0 HH12 ARG A 394 9.323 -1.177 8.167 1.00 0.00 H new ATOM 0 HH21 ARG A 394 9.848 -4.481 9.276 1.00 0.00 H new ATOM 0 HH22 ARG A 394 9.826 -2.774 9.729 1.00 0.00 H new ATOM 315 N LYS A 395 8.581 -3.843 1.058 1.00 0.00 N ATOM 316 CA LYS A 395 8.682 -4.419 -0.278 1.00 0.00 C ATOM 317 C LYS A 395 8.228 -5.875 -0.279 1.00 0.00 C ATOM 318 O LYS A 395 7.782 -6.395 -1.302 1.00 0.00 O ATOM 319 CB LYS A 395 10.121 -4.322 -0.790 1.00 0.00 C ATOM 320 CG LYS A 395 10.317 -4.921 -2.171 1.00 0.00 C ATOM 321 CD LYS A 395 11.781 -4.919 -2.577 1.00 0.00 C ATOM 322 CE LYS A 395 12.093 -6.050 -3.546 1.00 0.00 C ATOM 323 NZ LYS A 395 11.757 -5.686 -4.950 1.00 0.00 N ATOM 0 H LYS A 395 9.429 -3.927 1.619 1.00 0.00 H new ATOM 0 HA LYS A 395 8.028 -3.853 -0.941 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.420 -3.274 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.783 -4.828 -0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.937 -5.942 -2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.736 -4.356 -2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 395 12.030 -3.964 -3.039 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.406 -5.016 -1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 395 13.151 -6.303 -3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 395 11.533 -6.940 -3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 11.984 -6.483 -5.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 10.742 -5.469 -5.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 12.310 -4.852 -5.234 1.00 0.00 H new ATOM 337 N ASP A 396 8.343 -6.526 0.873 1.00 0.00 N ATOM 338 CA ASP A 396 7.942 -7.922 1.006 1.00 0.00 C ATOM 339 C ASP A 396 6.473 -8.030 1.400 1.00 0.00 C ATOM 340 O ASP A 396 5.762 -8.927 0.946 1.00 0.00 O ATOM 341 CB ASP A 396 8.815 -8.629 2.043 1.00 0.00 C ATOM 342 CG ASP A 396 8.863 -10.130 1.834 1.00 0.00 C ATOM 343 OD1 ASP A 396 8.979 -10.563 0.668 1.00 0.00 O ATOM 344 OD2 ASP A 396 8.785 -10.871 2.835 1.00 0.00 O ATOM 0 H ASP A 396 8.711 -6.110 1.728 1.00 0.00 H new ATOM 0 HA ASP A 396 8.076 -8.407 0.039 1.00 0.00 H new ATOM 0 HB2 ASP A 396 9.827 -8.226 1.997 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.432 -8.416 3.041 1.00 0.00 H new ATOM 349 N ARG A 397 6.024 -7.111 2.249 1.00 0.00 N ATOM 350 CA ARG A 397 4.640 -7.104 2.706 1.00 0.00 C ATOM 351 C ARG A 397 3.696 -6.700 1.577 1.00 0.00 C ATOM 352 O ARG A 397 2.567 -7.184 1.495 1.00 0.00 O ATOM 353 CB ARG A 397 4.476 -6.148 3.889 1.00 0.00 C ATOM 354 CG ARG A 397 3.163 -6.323 4.636 1.00 0.00 C ATOM 355 CD ARG A 397 3.330 -6.057 6.124 1.00 0.00 C ATOM 356 NE ARG A 397 3.259 -4.632 6.437 1.00 0.00 N ATOM 357 CZ ARG A 397 2.999 -4.159 7.650 1.00 0.00 C ATOM 358 NH1 ARG A 397 2.787 -4.992 8.660 1.00 0.00 N ATOM 359 NH2 ARG A 397 2.952 -2.848 7.856 1.00 0.00 N ATOM 0 H ARG A 397 6.599 -6.362 2.634 1.00 0.00 H new ATOM 0 HA ARG A 397 4.384 -8.114 3.026 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.302 -6.298 4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.545 -5.122 3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 397 2.416 -5.644 4.225 1.00 0.00 H new ATOM 0 HG3 ARG A 397 2.790 -7.336 4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 397 2.555 -6.588 6.676 1.00 0.00 H new ATOM 0 HD3 ARG A 397 4.289 -6.454 6.458 1.00 0.00 H new ATOM 0 HE ARG A 397 3.418 -3.964 5.683 1.00 0.00 H new ATOM 0 HH11 ARG A 397 2.823 -6.000 8.506 1.00 0.00 H new ATOM 0 HH12 ARG A 397 2.588 -4.625 9.591 1.00 0.00 H new ATOM 0 HH21 ARG A 397 3.116 -2.204 7.082 1.00 0.00 H new ATOM 0 HH22 ARG A 397 2.752 -2.485 8.788 1.00 0.00 H new ATOM 373 N MET A 398 4.166 -5.810 0.710 1.00 0.00 N ATOM 374 CA MET A 398 3.364 -5.341 -0.414 1.00 0.00 C ATOM 375 C MET A 398 3.208 -6.436 -1.465 1.00 0.00 C ATOM 376 O MET A 398 2.235 -6.452 -2.218 1.00 0.00 O ATOM 377 CB MET A 398 4.004 -4.102 -1.044 1.00 0.00 C ATOM 378 CG MET A 398 5.384 -4.361 -1.628 1.00 0.00 C ATOM 379 SD MET A 398 5.332 -4.740 -3.390 1.00 0.00 S ATOM 380 CE MET A 398 7.034 -4.431 -3.853 1.00 0.00 C ATOM 0 H MET A 398 5.098 -5.399 0.764 1.00 0.00 H new ATOM 0 HA MET A 398 2.375 -5.079 -0.037 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.350 -3.726 -1.831 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.079 -3.319 -0.290 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.013 -3.485 -1.467 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.850 -5.190 -1.095 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.062 -3.753 -4.706 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.563 -3.980 -3.013 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.514 -5.372 -4.122 1.00 0.00 H new ATOM 390 N SER A 399 4.173 -7.349 -1.509 1.00 0.00 N ATOM 391 CA SER A 399 4.144 -8.446 -2.470 1.00 0.00 C ATOM 392 C SER A 399 3.040 -9.440 -2.126 1.00 0.00 C ATOM 393 O SER A 399 2.523 -10.138 -3.000 1.00 0.00 O ATOM 394 CB SER A 399 5.497 -9.160 -2.502 1.00 0.00 C ATOM 395 OG SER A 399 6.493 -8.339 -3.087 1.00 0.00 O ATOM 0 H SER A 399 4.984 -7.351 -0.891 1.00 0.00 H new ATOM 0 HA SER A 399 3.938 -8.028 -3.455 1.00 0.00 H new ATOM 0 HB2 SER A 399 5.793 -9.430 -1.488 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.409 -10.088 -3.066 1.00 0.00 H new ATOM 0 HG SER A 399 6.854 -7.730 -2.410 1.00 0.00 H new ATOM 401 N TYR A 400 2.682 -9.500 -0.848 1.00 0.00 N ATOM 402 CA TYR A 400 1.641 -10.410 -0.388 1.00 0.00 C ATOM 403 C TYR A 400 0.260 -9.780 -0.539 1.00 0.00 C ATOM 404 O TYR A 400 -0.744 -10.480 -0.675 1.00 0.00 O ATOM 405 CB TYR A 400 1.881 -10.795 1.073 1.00 0.00 C ATOM 406 CG TYR A 400 1.045 -11.967 1.536 1.00 0.00 C ATOM 407 CD1 TYR A 400 -0.234 -11.775 2.045 1.00 0.00 C ATOM 408 CD2 TYR A 400 1.533 -13.266 1.463 1.00 0.00 C ATOM 409 CE1 TYR A 400 -1.001 -12.843 2.470 1.00 0.00 C ATOM 410 CE2 TYR A 400 0.772 -14.339 1.884 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.494 -14.123 2.387 1.00 0.00 C ATOM 412 OH TYR A 400 -1.255 -15.189 2.807 1.00 0.00 O ATOM 0 H TYR A 400 3.098 -8.929 -0.112 1.00 0.00 H new ATOM 0 HA TYR A 400 1.680 -11.308 -1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.935 -11.036 1.208 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.667 -9.934 1.707 1.00 0.00 H new ATOM 0 HD1 TYR A 400 -0.635 -10.774 2.109 1.00 0.00 H new ATOM 0 HD2 TYR A 400 2.524 -13.440 1.070 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -1.992 -12.676 2.865 1.00 0.00 H new ATOM 0 HE2 TYR A 400 1.166 -15.342 1.820 1.00 0.00 H new ATOM 0 HH TYR A 400 -0.752 -16.020 2.680 1.00 0.00 H new ATOM 422 N HIS A 401 0.217 -8.451 -0.515 1.00 0.00 N ATOM 423 CA HIS A 401 -1.040 -7.724 -0.651 1.00 0.00 C ATOM 424 C HIS A 401 -1.356 -7.455 -2.119 1.00 0.00 C ATOM 425 O HIS A 401 -2.416 -7.834 -2.616 1.00 0.00 O ATOM 426 CB HIS A 401 -0.976 -6.405 0.120 1.00 0.00 C ATOM 427 CG HIS A 401 -2.157 -5.515 -0.118 1.00 0.00 C ATOM 428 ND1 HIS A 401 -2.279 -4.383 -0.850 1.00 0.00 N flip ATOM 429 CD2 HIS A 401 -3.400 -5.750 0.431 1.00 0.00 C flip ATOM 430 CE1 HIS A 401 -3.580 -3.960 -0.732 1.00 0.00 C flip ATOM 431 NE2 HIS A 401 -4.236 -4.802 0.046 1.00 0.00 N flip ATOM 0 H HIS A 401 1.038 -7.856 -0.403 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.836 -8.341 -0.234 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.902 -6.620 1.186 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.067 -5.873 -0.162 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -3.651 -6.580 1.075 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -3.999 -3.081 -1.200 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -5.220 -4.732 0.305 1.00 0.00 H new ATOM 439 N VAL A 402 -0.429 -6.796 -2.808 1.00 0.00 N ATOM 440 CA VAL A 402 -0.608 -6.476 -4.219 1.00 0.00 C ATOM 441 C VAL A 402 -0.929 -7.727 -5.029 1.00 0.00 C ATOM 442 O VAL A 402 -1.584 -7.654 -6.069 1.00 0.00 O ATOM 443 CB VAL A 402 0.647 -5.805 -4.806 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.442 -5.484 -6.278 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.996 -4.549 -4.021 1.00 0.00 C ATOM 0 H VAL A 402 0.454 -6.473 -2.411 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.445 -5.781 -4.283 1.00 0.00 H new ATOM 0 HB VAL A 402 1.482 -6.501 -4.724 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.340 -5.010 -6.676 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.244 -6.405 -6.827 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.405 -4.807 -6.388 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.886 -4.088 -4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.164 -3.847 -4.069 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.189 -4.812 -2.981 1.00 0.00 H new ATOM 455 N ARG A 403 -0.464 -8.874 -4.546 1.00 0.00 N ATOM 456 CA ARG A 403 -0.700 -10.142 -5.226 1.00 0.00 C ATOM 457 C ARG A 403 -2.139 -10.607 -5.023 1.00 0.00 C ATOM 458 O ARG A 403 -2.717 -11.265 -5.888 1.00 0.00 O ATOM 459 CB ARG A 403 0.269 -11.208 -4.715 1.00 0.00 C ATOM 460 CG ARG A 403 1.573 -11.270 -5.494 1.00 0.00 C ATOM 461 CD ARG A 403 1.408 -12.039 -6.796 1.00 0.00 C ATOM 462 NE ARG A 403 1.309 -13.479 -6.573 1.00 0.00 N ATOM 463 CZ ARG A 403 0.964 -14.347 -7.517 1.00 0.00 C ATOM 464 NH1 ARG A 403 0.685 -13.923 -8.742 1.00 0.00 N ATOM 465 NH2 ARG A 403 0.896 -15.642 -7.237 1.00 0.00 N ATOM 0 H ARG A 403 0.079 -8.952 -3.686 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.532 -9.991 -6.292 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.491 -11.012 -3.666 1.00 0.00 H new ATOM 0 HB3 ARG A 403 -0.218 -12.182 -4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 403 1.918 -10.259 -5.709 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.340 -11.746 -4.884 1.00 0.00 H new ATOM 0 HD2 ARG A 403 0.514 -11.690 -7.312 1.00 0.00 H new ATOM 0 HD3 ARG A 403 2.255 -11.831 -7.450 1.00 0.00 H new ATOM 0 HE ARG A 403 1.516 -13.838 -5.641 1.00 0.00 H new ATOM 0 HH11 ARG A 403 0.735 -12.928 -8.961 1.00 0.00 H new ATOM 0 HH12 ARG A 403 0.420 -14.592 -9.465 1.00 0.00 H new ATOM 0 HH21 ARG A 403 1.109 -15.972 -6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 403 0.631 -16.308 -7.963 1.00 0.00 H new ATOM 479 N SER A 404 -2.711 -10.262 -3.874 1.00 0.00 N ATOM 480 CA SER A 404 -4.080 -10.649 -3.555 1.00 0.00 C ATOM 481 C SER A 404 -5.032 -10.254 -4.680 1.00 0.00 C ATOM 482 O SER A 404 -6.049 -10.910 -4.907 1.00 0.00 O ATOM 483 CB SER A 404 -4.524 -9.997 -2.244 1.00 0.00 C ATOM 484 OG SER A 404 -5.505 -10.784 -1.590 1.00 0.00 O ATOM 0 H SER A 404 -2.247 -9.715 -3.148 1.00 0.00 H new ATOM 0 HA SER A 404 -4.108 -11.733 -3.442 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.662 -9.866 -1.589 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.925 -9.004 -2.446 1.00 0.00 H new ATOM 0 HG SER A 404 -5.771 -10.347 -0.754 1.00 0.00 H new ATOM 490 N HIS A 405 -4.694 -9.177 -5.382 1.00 0.00 N ATOM 491 CA HIS A 405 -5.518 -8.694 -6.484 1.00 0.00 C ATOM 492 C HIS A 405 -5.309 -9.547 -7.732 1.00 0.00 C ATOM 493 O HIS A 405 -6.233 -10.208 -8.206 1.00 0.00 O ATOM 494 CB HIS A 405 -5.191 -7.232 -6.791 1.00 0.00 C ATOM 495 CG HIS A 405 -5.184 -6.354 -5.578 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.305 -6.122 -4.810 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.182 -5.650 -5.001 1.00 0.00 C ATOM 498 CE1 HIS A 405 -5.994 -5.312 -3.813 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.711 -5.011 -3.906 1.00 0.00 N ATOM 0 H HIS A 405 -3.856 -8.623 -5.207 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.563 -8.769 -6.184 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.215 -7.180 -7.273 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.920 -6.847 -7.504 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.157 -5.600 -5.339 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.673 -4.957 -3.052 1.00 0.00 H new ATOM 0 HE2 HIS A 405 -4.197 -4.403 -3.268 1.00 0.00 H new