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 -111:sc= 0.634 USER MOD Set 1.2: A 388 CYS SG : rot -125:sc= 1.27 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -1.05 K(o=0.99,f=1.8) USER MOD Set 1.4: A 405 HIS : no HE2:sc= 0.13 K(o=0.99,f=-1.8) USER MOD Single : A 383 TYR OH : rot 180:sc= 0 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 395 LYS NZ :NH3+ -136:sc= -0.395 (180deg=-2.18!) USER MOD Single : A 398 MET CE :methyl -137:sc= -2.62 (180deg=-6.55!) USER MOD Single : A 399 SER OG : rot -85:sc= 1.26 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 7.127 1.028 -4.063 1.00 0.00 N ATOM 118 CA TYR A 383 6.417 -0.189 -3.688 1.00 0.00 C ATOM 119 C TYR A 383 5.019 0.135 -3.170 1.00 0.00 C ATOM 120 O TYR A 383 4.771 0.114 -1.964 1.00 0.00 O ATOM 121 CB TYR A 383 7.203 -0.956 -2.624 1.00 0.00 C ATOM 122 CG TYR A 383 8.658 -1.164 -2.979 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.034 -1.534 -4.264 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.656 -0.991 -2.028 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.362 -1.726 -4.592 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.987 -1.180 -2.348 1.00 0.00 C ATOM 127 CZ TYR A 383 11.335 -1.548 -3.631 1.00 0.00 C ATOM 128 OH TYR A 383 12.659 -1.737 -3.954 1.00 0.00 O ATOM 0 HA TYR A 383 6.320 -0.812 -4.577 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.142 -0.416 -1.679 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.734 -1.927 -2.467 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.275 -1.674 -5.020 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.387 -0.704 -1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.637 -2.014 -5.596 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.751 -1.040 -1.597 1.00 0.00 H new ATOM 0 HH TYR A 383 13.215 -1.571 -3.165 1.00 0.00 H new ATOM 138 N SER A 384 4.108 0.433 -4.091 1.00 0.00 N ATOM 139 CA SER A 384 2.735 0.764 -3.728 1.00 0.00 C ATOM 140 C SER A 384 1.747 -0.152 -4.446 1.00 0.00 C ATOM 141 O SER A 384 2.132 -0.949 -5.302 1.00 0.00 O ATOM 142 CB SER A 384 2.433 2.225 -4.069 1.00 0.00 C ATOM 143 OG SER A 384 2.725 2.502 -5.427 1.00 0.00 O ATOM 0 H SER A 384 4.296 0.452 -5.093 1.00 0.00 H new ATOM 0 HA SER A 384 2.624 0.618 -2.653 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.383 2.439 -3.868 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.020 2.881 -3.426 1.00 0.00 H new ATOM 0 HG SER A 384 2.522 3.441 -5.620 1.00 0.00 H new ATOM 149 N CYS A 385 0.473 -0.031 -4.090 1.00 0.00 N ATOM 150 CA CYS A 385 -0.571 -0.847 -4.698 1.00 0.00 C ATOM 151 C CYS A 385 -1.520 0.013 -5.527 1.00 0.00 C ATOM 152 O CYS A 385 -2.645 0.309 -5.122 1.00 0.00 O ATOM 153 CB CYS A 385 -1.356 -1.596 -3.619 1.00 0.00 C ATOM 154 SG CYS A 385 -2.481 -2.873 -4.268 1.00 0.00 S ATOM 0 H CYS A 385 0.138 0.624 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.093 -1.570 -5.358 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.651 -2.064 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.936 -0.876 -3.041 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.713 -2.501 -4.082 1.00 0.00 H new ATOM 159 N PRO A 386 -1.059 0.424 -6.718 1.00 0.00 N ATOM 160 CA PRO A 386 -1.850 1.255 -7.630 1.00 0.00 C ATOM 161 C PRO A 386 -3.023 0.494 -8.238 1.00 0.00 C ATOM 162 O PRO A 386 -3.879 1.079 -8.901 1.00 0.00 O ATOM 163 CB PRO A 386 -0.845 1.646 -8.716 1.00 0.00 C ATOM 164 CG PRO A 386 0.175 0.560 -8.696 1.00 0.00 C ATOM 165 CD PRO A 386 0.271 0.109 -7.265 1.00 0.00 C ATOM 0 HA PRO A 386 -2.299 2.107 -7.119 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.325 1.720 -9.692 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.394 2.616 -8.508 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.119 -0.264 -9.346 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.138 0.922 -9.057 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.493 -0.956 -7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.061 0.636 -6.730 1.00 0.00 H new ATOM 173 N VAL A 387 -3.056 -0.815 -8.007 1.00 0.00 N ATOM 174 CA VAL A 387 -4.125 -1.657 -8.531 1.00 0.00 C ATOM 175 C VAL A 387 -5.462 -1.313 -7.884 1.00 0.00 C ATOM 176 O VAL A 387 -6.483 -1.203 -8.564 1.00 0.00 O ATOM 177 CB VAL A 387 -3.826 -3.150 -8.304 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.967 -4.009 -8.829 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.510 -3.536 -8.962 1.00 0.00 C ATOM 0 H VAL A 387 -2.355 -1.315 -7.461 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.183 -1.465 -9.602 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.735 -3.326 -7.232 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.738 -5.061 -8.660 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.888 -3.750 -8.307 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.094 -3.832 -9.897 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.315 -4.595 -8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.570 -3.346 -10.034 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.701 -2.944 -8.533 1.00 0.00 H new ATOM 189 N CYS A 388 -5.450 -1.144 -6.566 1.00 0.00 N ATOM 190 CA CYS A 388 -6.661 -0.813 -5.826 1.00 0.00 C ATOM 191 C CYS A 388 -6.540 0.561 -5.172 1.00 0.00 C ATOM 192 O CYS A 388 -7.541 1.225 -4.909 1.00 0.00 O ATOM 193 CB CYS A 388 -6.939 -1.875 -4.760 1.00 0.00 C ATOM 194 SG CYS A 388 -5.795 -1.822 -3.342 1.00 0.00 S ATOM 0 H CYS A 388 -4.614 -1.231 -5.988 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.492 -0.789 -6.530 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.959 -1.751 -4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.884 -2.861 -5.221 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.243 -2.989 -3.186 1.00 0.00 H new ATOM 199 N GLY A 389 -5.305 0.980 -4.913 1.00 0.00 N ATOM 200 CA GLY A 389 -5.075 2.272 -4.292 1.00 0.00 C ATOM 201 C GLY A 389 -4.648 2.151 -2.843 1.00 0.00 C ATOM 202 O GLY A 389 -5.449 2.364 -1.932 1.00 0.00 O ATOM 0 H GLY A 389 -4.460 0.448 -5.122 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.308 2.808 -4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.986 2.867 -4.351 1.00 0.00 H new ATOM 206 N LEU A 390 -3.383 1.806 -2.627 1.00 0.00 N ATOM 207 CA LEU A 390 -2.851 1.655 -1.277 1.00 0.00 C ATOM 208 C LEU A 390 -1.329 1.559 -1.299 1.00 0.00 C ATOM 209 O LEU A 390 -0.768 0.538 -1.697 1.00 0.00 O ATOM 210 CB LEU A 390 -3.442 0.412 -0.610 1.00 0.00 C ATOM 211 CG LEU A 390 -3.371 0.370 0.916 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.329 1.383 1.524 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.677 -1.030 1.427 1.00 0.00 C ATOM 0 H LEU A 390 -2.707 1.626 -3.369 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.133 2.537 -0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.487 0.327 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.927 -0.465 -1.002 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.357 0.632 1.220 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.264 1.338 2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.063 2.384 1.186 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.348 1.153 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.622 -1.040 2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.679 -1.321 1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.950 -1.733 1.020 1.00 0.00 H new ATOM 225 N ARG A 391 -0.667 2.628 -0.868 1.00 0.00 N ATOM 226 CA ARG A 391 0.790 2.663 -0.838 1.00 0.00 C ATOM 227 C ARG A 391 1.336 1.694 0.206 1.00 0.00 C ATOM 228 O ARG A 391 0.601 1.219 1.072 1.00 0.00 O ATOM 229 CB ARG A 391 1.281 4.081 -0.539 1.00 0.00 C ATOM 230 CG ARG A 391 1.179 5.024 -1.726 1.00 0.00 C ATOM 231 CD ARG A 391 2.077 6.239 -1.551 1.00 0.00 C ATOM 232 NE ARG A 391 1.573 7.402 -2.277 1.00 0.00 N ATOM 233 CZ ARG A 391 2.317 8.460 -2.577 1.00 0.00 C ATOM 234 NH1 ARG A 391 3.592 8.502 -2.215 1.00 0.00 N ATOM 235 NH2 ARG A 391 1.786 9.480 -3.240 1.00 0.00 N ATOM 0 H ARG A 391 -1.117 3.481 -0.535 1.00 0.00 H new ATOM 0 HA ARG A 391 1.156 2.358 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.702 4.490 0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.319 4.035 -0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.455 4.494 -2.638 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.145 5.348 -1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 391 2.158 6.480 -0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 391 3.081 6.001 -1.901 1.00 0.00 H new ATOM 0 HE ARG A 391 0.596 7.401 -2.570 1.00 0.00 H new ATOM 0 HH11 ARG A 391 4.003 7.720 -1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 391 4.161 9.316 -2.447 1.00 0.00 H new ATOM 0 HH21 ARG A 391 0.805 9.452 -3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 391 2.358 10.292 -3.470 1.00 0.00 H new ATOM 249 N PHE A 392 2.630 1.403 0.117 1.00 0.00 N ATOM 250 CA PHE A 392 3.274 0.489 1.052 1.00 0.00 C ATOM 251 C PHE A 392 4.758 0.812 1.194 1.00 0.00 C ATOM 252 O PHE A 392 5.351 1.454 0.327 1.00 0.00 O ATOM 253 CB PHE A 392 3.098 -0.958 0.587 1.00 0.00 C ATOM 254 CG PHE A 392 1.716 -1.499 0.822 1.00 0.00 C ATOM 255 CD1 PHE A 392 1.390 -2.104 2.025 1.00 0.00 C ATOM 256 CD2 PHE A 392 0.744 -1.402 -0.160 1.00 0.00 C ATOM 257 CE1 PHE A 392 0.120 -2.603 2.243 1.00 0.00 C ATOM 258 CE2 PHE A 392 -0.528 -1.899 0.052 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.841 -2.500 1.256 1.00 0.00 C ATOM 0 H PHE A 392 3.253 1.787 -0.593 1.00 0.00 H new ATOM 0 HA PHE A 392 2.799 0.611 2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.328 -1.020 -0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 392 3.820 -1.589 1.106 1.00 0.00 H new ATOM 0 HD1 PHE A 392 2.137 -2.187 2.801 1.00 0.00 H new ATOM 0 HD2 PHE A 392 0.983 -0.932 -1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -0.121 -3.073 3.185 1.00 0.00 H new ATOM 0 HE2 PHE A 392 -1.276 -1.818 -0.722 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.834 -2.888 1.425 1.00 0.00 H new ATOM 269 N LYS A 393 5.353 0.363 2.294 1.00 0.00 N ATOM 270 CA LYS A 393 6.768 0.603 2.551 1.00 0.00 C ATOM 271 C LYS A 393 7.545 -0.709 2.587 1.00 0.00 C ATOM 272 O LYS A 393 8.715 -0.759 2.209 1.00 0.00 O ATOM 273 CB LYS A 393 6.948 1.350 3.875 1.00 0.00 C ATOM 274 CG LYS A 393 6.079 0.813 4.999 1.00 0.00 C ATOM 275 CD LYS A 393 6.850 0.725 6.305 1.00 0.00 C ATOM 276 CE LYS A 393 5.958 1.030 7.500 1.00 0.00 C ATOM 277 NZ LYS A 393 5.753 2.494 7.680 1.00 0.00 N ATOM 0 H LYS A 393 4.877 -0.169 3.022 1.00 0.00 H new ATOM 0 HA LYS A 393 7.160 1.215 1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 393 7.994 1.292 4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 393 6.719 2.405 3.722 1.00 0.00 H new ATOM 0 HG2 LYS A 393 5.211 1.460 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 393 5.703 -0.174 4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.275 -0.273 6.412 1.00 0.00 H new ATOM 0 HD3 LYS A 393 7.685 1.426 6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 393 4.993 0.542 7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 393 6.404 0.612 8.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 5.140 2.660 8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 6.672 2.957 7.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 5.304 2.889 6.829 1.00 0.00 H new ATOM 291 N ARG A 394 6.885 -1.770 3.042 1.00 0.00 N ATOM 292 CA ARG A 394 7.514 -3.082 3.126 1.00 0.00 C ATOM 293 C ARG A 394 7.484 -3.787 1.773 1.00 0.00 C ATOM 294 O ARG A 394 6.426 -4.208 1.303 1.00 0.00 O ATOM 295 CB ARG A 394 6.810 -3.942 4.177 1.00 0.00 C ATOM 296 CG ARG A 394 7.237 -3.633 5.603 1.00 0.00 C ATOM 297 CD ARG A 394 6.215 -2.758 6.313 1.00 0.00 C ATOM 298 NE ARG A 394 4.900 -3.390 6.371 1.00 0.00 N ATOM 299 CZ ARG A 394 3.933 -3.002 7.195 1.00 0.00 C ATOM 300 NH1 ARG A 394 4.135 -1.989 8.027 1.00 0.00 N ATOM 301 NH2 ARG A 394 2.763 -3.626 7.189 1.00 0.00 N ATOM 0 H ARG A 394 5.915 -1.746 3.358 1.00 0.00 H new ATOM 0 HA ARG A 394 8.554 -2.940 3.420 1.00 0.00 H new ATOM 0 HB2 ARG A 394 5.733 -3.798 4.090 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.009 -4.993 3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 394 7.367 -4.564 6.155 1.00 0.00 H new ATOM 0 HG3 ARG A 394 8.204 -3.130 5.594 1.00 0.00 H new ATOM 0 HD2 ARG A 394 6.560 -2.546 7.325 1.00 0.00 H new ATOM 0 HD3 ARG A 394 6.135 -1.802 5.796 1.00 0.00 H new ATOM 0 HE ARG A 394 4.714 -4.173 5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 394 5.034 -1.507 8.035 1.00 0.00 H new ATOM 0 HH12 ARG A 394 3.392 -1.692 8.659 1.00 0.00 H new ATOM 0 HH21 ARG A 394 2.604 -4.406 6.551 1.00 0.00 H new ATOM 0 HH22 ARG A 394 2.022 -3.326 7.823 1.00 0.00 H new ATOM 315 N LYS A 395 8.651 -3.913 1.151 1.00 0.00 N ATOM 316 CA LYS A 395 8.761 -4.568 -0.147 1.00 0.00 C ATOM 317 C LYS A 395 8.278 -6.013 -0.070 1.00 0.00 C ATOM 318 O LYS A 395 7.849 -6.587 -1.071 1.00 0.00 O ATOM 319 CB LYS A 395 10.209 -4.529 -0.641 1.00 0.00 C ATOM 320 CG LYS A 395 10.346 -4.737 -2.139 1.00 0.00 C ATOM 321 CD LYS A 395 11.800 -4.677 -2.579 1.00 0.00 C ATOM 322 CE LYS A 395 12.527 -5.978 -2.277 1.00 0.00 C ATOM 323 NZ LYS A 395 13.070 -6.001 -0.890 1.00 0.00 N ATOM 0 H LYS A 395 9.535 -3.570 1.525 1.00 0.00 H new ATOM 0 HA LYS A 395 8.129 -4.029 -0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.649 -3.568 -0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.782 -5.297 -0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.921 -5.702 -2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.773 -3.975 -2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 395 11.850 -4.471 -3.648 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.301 -3.853 -2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 395 11.844 -6.816 -2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 395 13.342 -6.112 -2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 14.039 -6.378 -0.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 13.080 -5.035 -0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 12.471 -6.606 -0.293 1.00 0.00 H new ATOM 337 N ASP A 396 8.349 -6.593 1.122 1.00 0.00 N ATOM 338 CA ASP A 396 7.916 -7.970 1.330 1.00 0.00 C ATOM 339 C ASP A 396 6.413 -8.035 1.583 1.00 0.00 C ATOM 340 O ASP A 396 5.723 -8.912 1.062 1.00 0.00 O ATOM 341 CB ASP A 396 8.671 -8.593 2.505 1.00 0.00 C ATOM 342 CG ASP A 396 8.791 -10.099 2.383 1.00 0.00 C ATOM 343 OD1 ASP A 396 8.183 -10.670 1.453 1.00 0.00 O ATOM 344 OD2 ASP A 396 9.493 -10.708 3.217 1.00 0.00 O ATOM 0 H ASP A 396 8.702 -6.131 1.960 1.00 0.00 H new ATOM 0 HA ASP A 396 8.139 -8.535 0.425 1.00 0.00 H new ATOM 0 HB2 ASP A 396 9.668 -8.156 2.565 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.158 -8.346 3.435 1.00 0.00 H new ATOM 349 N ARG A 397 5.912 -7.102 2.386 1.00 0.00 N ATOM 350 CA ARG A 397 4.491 -7.055 2.710 1.00 0.00 C ATOM 351 C ARG A 397 3.667 -6.670 1.485 1.00 0.00 C ATOM 352 O ARG A 397 2.655 -7.302 1.183 1.00 0.00 O ATOM 353 CB ARG A 397 4.238 -6.059 3.842 1.00 0.00 C ATOM 354 CG ARG A 397 3.059 -6.429 4.727 1.00 0.00 C ATOM 355 CD ARG A 397 1.756 -5.859 4.188 1.00 0.00 C ATOM 356 NE ARG A 397 0.600 -6.313 4.956 1.00 0.00 N ATOM 357 CZ ARG A 397 -0.658 -6.099 4.587 1.00 0.00 C ATOM 358 NH1 ARG A 397 -0.920 -5.441 3.467 1.00 0.00 N ATOM 359 NH2 ARG A 397 -1.656 -6.544 5.339 1.00 0.00 N ATOM 0 H ARG A 397 6.469 -6.368 2.824 1.00 0.00 H new ATOM 0 HA ARG A 397 4.184 -8.049 3.035 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.135 -5.986 4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.064 -5.072 3.414 1.00 0.00 H new ATOM 0 HG2 ARG A 397 2.981 -7.514 4.796 1.00 0.00 H new ATOM 0 HG3 ARG A 397 3.230 -6.056 5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 397 1.800 -4.770 4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 397 1.636 -6.152 3.145 1.00 0.00 H new ATOM 0 HE ARG A 397 0.768 -6.823 5.824 1.00 0.00 H new ATOM 0 HH11 ARG A 397 -0.155 -5.098 2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 397 -1.887 -5.278 3.186 1.00 0.00 H new ATOM 0 HH21 ARG A 397 -1.458 -7.051 6.202 1.00 0.00 H new ATOM 0 HH22 ARG A 397 -2.622 -6.379 5.055 1.00 0.00 H new ATOM 373 N MET A 398 4.108 -5.631 0.784 1.00 0.00 N ATOM 374 CA MET A 398 3.411 -5.162 -0.408 1.00 0.00 C ATOM 375 C MET A 398 3.254 -6.289 -1.424 1.00 0.00 C ATOM 376 O MET A 398 2.296 -6.313 -2.197 1.00 0.00 O ATOM 377 CB MET A 398 4.167 -3.992 -1.040 1.00 0.00 C ATOM 378 CG MET A 398 5.582 -4.342 -1.468 1.00 0.00 C ATOM 379 SD MET A 398 5.677 -4.868 -3.190 1.00 0.00 S ATOM 380 CE MET A 398 7.388 -4.493 -3.565 1.00 0.00 C ATOM 0 H MET A 398 4.945 -5.098 1.021 1.00 0.00 H new ATOM 0 HA MET A 398 2.419 -4.825 -0.109 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.611 -3.638 -1.908 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.205 -3.168 -0.328 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.227 -3.476 -1.321 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.965 -5.137 -0.828 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.451 -4.027 -4.548 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.784 -3.810 -2.814 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.971 -5.414 -3.561 1.00 0.00 H new ATOM 390 N SER A 399 4.202 -7.222 -1.418 1.00 0.00 N ATOM 391 CA SER A 399 4.171 -8.349 -2.342 1.00 0.00 C ATOM 392 C SER A 399 3.053 -9.321 -1.976 1.00 0.00 C ATOM 393 O SER A 399 2.567 -10.073 -2.821 1.00 0.00 O ATOM 394 CB SER A 399 5.517 -9.077 -2.337 1.00 0.00 C ATOM 395 OG SER A 399 5.561 -10.060 -1.317 1.00 0.00 O ATOM 0 H SER A 399 5.000 -7.219 -0.783 1.00 0.00 H new ATOM 0 HA SER A 399 3.979 -7.962 -3.343 1.00 0.00 H new ATOM 0 HB2 SER A 399 5.684 -9.547 -3.306 1.00 0.00 H new ATOM 0 HB3 SER A 399 6.323 -8.358 -2.188 1.00 0.00 H new ATOM 0 HG SER A 399 5.828 -9.642 -0.472 1.00 0.00 H new ATOM 401 N TYR A 400 2.650 -9.300 -0.710 1.00 0.00 N ATOM 402 CA TYR A 400 1.592 -10.180 -0.230 1.00 0.00 C ATOM 403 C TYR A 400 0.219 -9.551 -0.450 1.00 0.00 C ATOM 404 O TYR A 400 -0.787 -10.253 -0.562 1.00 0.00 O ATOM 405 CB TYR A 400 1.791 -10.490 1.255 1.00 0.00 C ATOM 406 CG TYR A 400 1.111 -11.763 1.704 1.00 0.00 C ATOM 407 CD1 TYR A 400 -0.196 -11.747 2.175 1.00 0.00 C ATOM 408 CD2 TYR A 400 1.776 -12.982 1.658 1.00 0.00 C ATOM 409 CE1 TYR A 400 -0.821 -12.908 2.587 1.00 0.00 C ATOM 410 CE2 TYR A 400 1.158 -14.148 2.067 1.00 0.00 C ATOM 411 CZ TYR A 400 -0.140 -14.106 2.531 1.00 0.00 C ATOM 412 OH TYR A 400 -0.760 -15.264 2.940 1.00 0.00 O ATOM 0 H TYR A 400 3.040 -8.683 0.002 1.00 0.00 H new ATOM 0 HA TYR A 400 1.642 -11.109 -0.798 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.859 -10.566 1.462 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.410 -9.657 1.846 1.00 0.00 H new ATOM 0 HD1 TYR A 400 -0.733 -10.811 2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 400 2.793 -13.019 1.296 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -1.837 -12.878 2.951 1.00 0.00 H new ATOM 0 HE2 TYR A 400 1.689 -15.088 2.024 1.00 0.00 H new ATOM 0 HH TYR A 400 -0.144 -16.019 2.836 1.00 0.00 H new ATOM 422 N HIS A 401 0.186 -8.224 -0.511 1.00 0.00 N ATOM 423 CA HIS A 401 -1.062 -7.499 -0.719 1.00 0.00 C ATOM 424 C HIS A 401 -1.312 -7.261 -2.205 1.00 0.00 C ATOM 425 O HIS A 401 -2.349 -7.652 -2.742 1.00 0.00 O ATOM 426 CB HIS A 401 -1.031 -6.163 0.025 1.00 0.00 C ATOM 427 CG HIS A 401 -2.195 -5.275 -0.290 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.419 -5.389 0.336 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.317 -4.253 -1.168 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.243 -4.476 -0.146 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.599 -3.773 -1.060 1.00 0.00 N ATOM 0 H HIS A 401 1.009 -7.629 -0.419 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.876 -8.107 -0.325 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -1.010 -6.354 1.098 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.108 -5.640 -0.223 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.549 -3.883 -1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.269 -4.329 0.156 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -3.990 -3.000 -1.598 1.00 0.00 H new ATOM 439 N VAL A 402 -0.354 -6.617 -2.866 1.00 0.00 N ATOM 440 CA VAL A 402 -0.470 -6.328 -4.290 1.00 0.00 C ATOM 441 C VAL A 402 -0.809 -7.586 -5.081 1.00 0.00 C ATOM 442 O VAL A 402 -1.619 -7.550 -6.007 1.00 0.00 O ATOM 443 CB VAL A 402 0.831 -5.720 -4.846 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.705 -5.464 -6.341 1.00 0.00 C ATOM 445 CG2 VAL A 402 1.179 -4.438 -4.105 1.00 0.00 C ATOM 0 H VAL A 402 0.510 -6.286 -2.437 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.278 -5.605 -4.401 1.00 0.00 H new ATOM 0 HB VAL A 402 1.640 -6.434 -4.691 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.634 -5.034 -6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.506 -6.404 -6.856 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.115 -4.770 -6.523 1.00 0.00 H new ATOM 0 HG21 VAL A 402 2.101 -4.022 -4.511 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.371 -3.717 -4.227 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.315 -4.655 -3.046 1.00 0.00 H new ATOM 455 N ARG A 403 -0.185 -8.699 -4.708 1.00 0.00 N ATOM 456 CA ARG A 403 -0.420 -9.969 -5.383 1.00 0.00 C ATOM 457 C ARG A 403 -1.816 -10.499 -5.074 1.00 0.00 C ATOM 458 O ARG A 403 -2.415 -11.209 -5.881 1.00 0.00 O ATOM 459 CB ARG A 403 0.632 -10.997 -4.962 1.00 0.00 C ATOM 460 CG ARG A 403 2.000 -10.757 -5.581 1.00 0.00 C ATOM 461 CD ARG A 403 1.995 -11.049 -7.073 1.00 0.00 C ATOM 462 NE ARG A 403 1.814 -12.471 -7.352 1.00 0.00 N ATOM 463 CZ ARG A 403 1.788 -12.982 -8.578 1.00 0.00 C ATOM 464 NH1 ARG A 403 1.932 -12.191 -9.633 1.00 0.00 N ATOM 465 NH2 ARG A 403 1.619 -14.287 -8.751 1.00 0.00 N ATOM 0 H ARG A 403 0.487 -8.746 -3.942 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.344 -9.800 -6.457 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.726 -10.984 -3.876 1.00 0.00 H new ATOM 0 HB3 ARG A 403 0.286 -11.993 -5.240 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.300 -9.723 -5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.739 -11.388 -5.088 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.196 -10.481 -7.551 1.00 0.00 H new ATOM 0 HD3 ARG A 403 2.933 -10.710 -7.512 1.00 0.00 H new ATOM 0 HE ARG A 403 1.701 -13.107 -6.562 1.00 0.00 H new ATOM 0 HH11 ARG A 403 2.063 -11.188 -9.504 1.00 0.00 H new ATOM 0 HH12 ARG A 403 1.912 -12.586 -10.573 1.00 0.00 H new ATOM 0 HH21 ARG A 403 1.509 -14.899 -7.942 1.00 0.00 H new ATOM 0 HH22 ARG A 403 1.599 -14.678 -9.693 1.00 0.00 H new ATOM 479 N SER A 404 -2.329 -10.150 -3.898 1.00 0.00 N ATOM 480 CA SER A 404 -3.654 -10.594 -3.479 1.00 0.00 C ATOM 481 C SER A 404 -4.696 -10.274 -4.546 1.00 0.00 C ATOM 482 O SER A 404 -5.695 -10.981 -4.686 1.00 0.00 O ATOM 483 CB SER A 404 -4.042 -9.931 -2.156 1.00 0.00 C ATOM 484 OG SER A 404 -4.975 -10.725 -1.443 1.00 0.00 O ATOM 0 H SER A 404 -1.847 -9.561 -3.219 1.00 0.00 H new ATOM 0 HA SER A 404 -3.621 -11.675 -3.340 1.00 0.00 H new ATOM 0 HB2 SER A 404 -3.151 -9.777 -1.548 1.00 0.00 H new ATOM 0 HB3 SER A 404 -4.470 -8.947 -2.350 1.00 0.00 H new ATOM 0 HG SER A 404 -5.206 -10.281 -0.601 1.00 0.00 H new ATOM 490 N HIS A 405 -4.456 -9.205 -5.298 1.00 0.00 N ATOM 491 CA HIS A 405 -5.373 -8.790 -6.354 1.00 0.00 C ATOM 492 C HIS A 405 -5.209 -9.667 -7.591 1.00 0.00 C ATOM 493 O HIS A 405 -6.117 -10.411 -7.962 1.00 0.00 O ATOM 494 CB HIS A 405 -5.137 -7.324 -6.718 1.00 0.00 C ATOM 495 CG HIS A 405 -5.274 -6.389 -5.556 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.491 -6.049 -5.003 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.338 -5.722 -4.841 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.297 -5.212 -4.000 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.999 -4.998 -3.880 1.00 0.00 N ATOM 0 H HIS A 405 -3.634 -8.610 -5.196 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.391 -8.904 -5.982 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.138 -7.220 -7.142 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.845 -7.032 -7.494 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.399 -6.391 -5.319 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.270 -5.754 -4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -7.069 -4.776 -3.383 1.00 0.00 H new