USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot -134:sc= 0.808 USER MOD Set 1.2: A 19 CYS SG : rot 142:sc= 0.573 USER MOD Set 1.3: A 23 TYR OH : rot 150:sc= -1.96 USER MOD Set 1.4: A 32 HIS : no HE2:sc= -4.63! C(o=-13!,f=-12!) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -7.88! C(o=-13!,f=-13!) USER MOD Single : A 17 THR OG1 : rot -26:sc= 0.479 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 10:sc= 0.156 USER MOD Single : A 35 SER OG : rot 85:sc= 0.283 USER MOD Single : A 36 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0455) USER MOD Single : A 37 GLN : amide:sc= -6.14! C(o=-6.1!,f=-5.6!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.293 13.360 0.587 1.00 0.00 N ATOM 143 CA PRO A 14 0.743 11.983 0.367 1.00 0.00 C ATOM 144 C PRO A 14 0.741 11.160 1.650 1.00 0.00 C ATOM 145 O PRO A 14 1.721 11.152 2.394 1.00 0.00 O ATOM 146 CB PRO A 14 2.172 12.156 -0.155 1.00 0.00 C ATOM 147 CG PRO A 14 2.617 13.469 0.390 1.00 0.00 C ATOM 148 CD PRO A 14 1.388 14.333 0.444 1.00 0.00 C ATOM 0 HA PRO A 14 0.087 11.444 -0.317 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.818 11.347 0.185 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.199 12.150 -1.245 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.055 13.352 1.381 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.381 13.917 -0.246 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.421 15.027 1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.278 14.932 -0.460 1.00 0.00 H new ATOM 156 N GLU A 15 -0.366 10.468 1.903 1.00 0.00 N ATOM 157 CA GLU A 15 -0.494 9.642 3.098 1.00 0.00 C ATOM 158 C GLU A 15 -1.243 8.349 2.788 1.00 0.00 C ATOM 159 O GLU A 15 -1.771 8.172 1.689 1.00 0.00 O ATOM 160 CB GLU A 15 -1.221 10.413 4.202 1.00 0.00 C ATOM 161 CG GLU A 15 -2.727 10.473 4.012 1.00 0.00 C ATOM 162 CD GLU A 15 -3.340 11.727 4.606 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.266 11.894 5.842 1.00 0.00 O ATOM 164 OE2 GLU A 15 -3.894 12.539 3.836 1.00 0.00 O ATOM 0 H GLU A 15 -1.186 10.463 1.297 1.00 0.00 H new ATOM 0 HA GLU A 15 0.509 9.387 3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.003 9.947 5.163 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.828 11.429 4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.957 10.430 2.947 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.183 9.597 4.473 1.00 0.00 H new ATOM 171 N CYS A 16 -1.284 7.448 3.763 1.00 0.00 N ATOM 172 CA CYS A 16 -1.967 6.171 3.597 1.00 0.00 C ATOM 173 C CYS A 16 -3.066 6.001 4.641 1.00 0.00 C ATOM 174 O CYS A 16 -2.823 5.499 5.739 1.00 0.00 O ATOM 175 CB CYS A 16 -0.967 5.017 3.700 1.00 0.00 C ATOM 176 SG CYS A 16 -1.436 3.538 2.746 1.00 0.00 S ATOM 0 H CYS A 16 -0.852 7.579 4.678 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.426 6.159 2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.008 5.364 3.357 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.856 4.740 4.748 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.275 2.478 3.481 1.00 0.00 H new ATOM 181 N THR A 17 -4.277 6.422 4.291 1.00 0.00 N ATOM 182 CA THR A 17 -5.414 6.318 5.197 1.00 0.00 C ATOM 183 C THR A 17 -5.700 4.865 5.557 1.00 0.00 C ATOM 184 O THR A 17 -6.500 4.580 6.448 1.00 0.00 O ATOM 185 CB THR A 17 -6.682 6.942 4.583 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.785 6.797 5.484 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.017 6.284 3.252 1.00 0.00 C ATOM 0 H THR A 17 -4.496 6.838 3.386 1.00 0.00 H new ATOM 0 HA THR A 17 -5.148 6.868 6.100 1.00 0.00 H new ATOM 0 HB THR A 17 -6.493 8.001 4.410 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.637 6.018 6.059 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.916 6.740 2.837 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.187 6.421 2.559 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.189 5.219 3.406 1.00 0.00 H new ATOM 195 N LEU A 18 -5.040 3.947 4.858 1.00 0.00 N ATOM 196 CA LEU A 18 -5.222 2.521 5.105 1.00 0.00 C ATOM 197 C LEU A 18 -4.270 2.030 6.191 1.00 0.00 C ATOM 198 O LEU A 18 -4.667 1.289 7.090 1.00 0.00 O ATOM 199 CB LEU A 18 -4.997 1.728 3.816 1.00 0.00 C ATOM 200 CG LEU A 18 -4.724 0.233 3.987 1.00 0.00 C ATOM 201 CD1 LEU A 18 -5.983 -0.491 4.438 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.199 -0.365 2.690 1.00 0.00 C ATOM 0 H LEU A 18 -4.375 4.165 4.116 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.245 2.364 5.447 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.876 1.846 3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.157 2.172 3.282 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.962 0.108 4.756 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.770 -1.554 4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.317 -0.081 5.391 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.766 -0.358 3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.010 -1.429 2.830 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.938 -0.228 1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.272 0.134 2.408 1.00 0.00 H new ATOM 214 N CYS A 19 -3.012 2.449 6.101 1.00 0.00 N ATOM 215 CA CYS A 19 -2.003 2.054 7.076 1.00 0.00 C ATOM 216 C CYS A 19 -1.724 3.187 8.060 1.00 0.00 C ATOM 217 O CYS A 19 -0.853 3.075 8.921 1.00 0.00 O ATOM 218 CB CYS A 19 -0.709 1.649 6.367 1.00 0.00 C ATOM 219 SG CYS A 19 -0.966 0.672 4.851 1.00 0.00 S ATOM 0 H CYS A 19 -2.667 3.062 5.362 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.387 1.199 7.633 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.148 2.549 6.116 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.094 1.073 7.058 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.099 1.031 3.951 1.00 0.00 H new ATOM 224 N GLY A 20 -2.471 4.279 7.924 1.00 0.00 N ATOM 225 CA GLY A 20 -2.289 5.416 8.807 1.00 0.00 C ATOM 226 C GLY A 20 -0.883 5.979 8.745 1.00 0.00 C ATOM 227 O GLY A 20 -0.422 6.622 9.688 1.00 0.00 O ATOM 0 H GLY A 20 -3.198 4.396 7.219 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.002 6.197 8.541 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.512 5.116 9.831 1.00 0.00 H new ATOM 231 N VAL A 21 -0.198 5.735 7.632 1.00 0.00 N ATOM 232 CA VAL A 21 1.165 6.222 7.451 1.00 0.00 C ATOM 233 C VAL A 21 1.204 7.398 6.482 1.00 0.00 C ATOM 234 O VAL A 21 0.885 7.255 5.302 1.00 0.00 O ATOM 235 CB VAL A 21 2.093 5.109 6.930 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.525 5.613 6.826 1.00 0.00 C ATOM 237 CG2 VAL A 21 2.015 3.885 7.829 1.00 0.00 C ATOM 0 H VAL A 21 -0.564 5.203 6.842 1.00 0.00 H new ATOM 0 HA VAL A 21 1.517 6.550 8.429 1.00 0.00 H new ATOM 0 HB VAL A 21 1.760 4.821 5.933 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.166 4.813 6.456 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.565 6.457 6.138 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.871 5.930 7.810 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.677 3.109 7.445 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.321 4.156 8.840 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.991 3.512 7.847 1.00 0.00 H new ATOM 247 N LYS A 22 1.599 8.561 6.988 1.00 0.00 N ATOM 248 CA LYS A 22 1.683 9.764 6.167 1.00 0.00 C ATOM 249 C LYS A 22 3.078 9.918 5.569 1.00 0.00 C ATOM 250 O LYS A 22 4.022 10.298 6.262 1.00 0.00 O ATOM 251 CB LYS A 22 1.334 10.999 7.000 1.00 0.00 C ATOM 252 CG LYS A 22 1.294 12.285 6.192 1.00 0.00 C ATOM 253 CD LYS A 22 1.342 13.510 7.091 1.00 0.00 C ATOM 254 CE LYS A 22 1.984 14.694 6.385 1.00 0.00 C ATOM 255 NZ LYS A 22 2.432 15.737 7.349 1.00 0.00 N ATOM 0 H LYS A 22 1.866 8.697 7.963 1.00 0.00 H new ATOM 0 HA LYS A 22 0.966 9.669 5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.364 10.846 7.473 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.065 11.105 7.801 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.136 12.307 5.500 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.386 12.310 5.590 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.331 13.775 7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.903 13.277 7.996 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.837 14.349 5.800 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.272 15.129 5.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.864 16.527 6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.614 16.084 7.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.131 15.329 8.002 1.00 0.00 H new ATOM 269 N TYR A 23 3.200 9.623 4.280 1.00 0.00 N ATOM 270 CA TYR A 23 4.480 9.728 3.589 1.00 0.00 C ATOM 271 C TYR A 23 5.066 11.129 3.739 1.00 0.00 C ATOM 272 O TYR A 23 4.334 12.117 3.796 1.00 0.00 O ATOM 273 CB TYR A 23 4.313 9.389 2.107 1.00 0.00 C ATOM 274 CG TYR A 23 3.266 8.330 1.843 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.146 7.222 2.672 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.398 8.437 0.763 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.191 6.252 2.434 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.440 7.473 0.518 1.00 0.00 C ATOM 279 CZ TYR A 23 1.341 6.382 1.356 1.00 0.00 C ATOM 280 OH TYR A 23 0.389 5.418 1.115 1.00 0.00 O ATOM 0 H TYR A 23 2.428 9.309 3.692 1.00 0.00 H new ATOM 0 HA TYR A 23 5.169 9.015 4.042 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.046 10.295 1.563 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.270 9.049 1.710 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.810 7.117 3.517 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.474 9.289 0.104 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.111 5.397 3.089 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.772 7.573 -0.325 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.389 5.828 0.682 1.00 0.00 H new ATOM 290 N SER A 24 6.391 11.205 3.802 1.00 0.00 N ATOM 291 CA SER A 24 7.077 12.483 3.948 1.00 0.00 C ATOM 292 C SER A 24 7.358 13.108 2.585 1.00 0.00 C ATOM 293 O SER A 24 7.473 12.407 1.580 1.00 0.00 O ATOM 294 CB SER A 24 8.388 12.298 4.716 1.00 0.00 C ATOM 295 OG SER A 24 8.169 12.337 6.115 1.00 0.00 O ATOM 0 H SER A 24 7.011 10.397 3.754 1.00 0.00 H new ATOM 0 HA SER A 24 6.426 13.154 4.509 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.842 11.346 4.442 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.092 13.080 4.433 1.00 0.00 H new ATOM 0 HG SER A 24 9.021 12.215 6.583 1.00 0.00 H new ATOM 301 N ALA A 25 7.465 14.433 2.559 1.00 0.00 N ATOM 302 CA ALA A 25 7.734 15.153 1.321 1.00 0.00 C ATOM 303 C ALA A 25 8.641 14.344 0.400 1.00 0.00 C ATOM 304 O ALA A 25 8.504 14.393 -0.822 1.00 0.00 O ATOM 305 CB ALA A 25 8.358 16.508 1.623 1.00 0.00 C ATOM 0 H ALA A 25 7.369 15.029 3.381 1.00 0.00 H new ATOM 0 HA ALA A 25 6.785 15.308 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.554 17.035 0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.673 17.096 2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.295 16.365 2.162 1.00 0.00 H new ATOM 311 N ARG A 26 9.569 13.601 0.995 1.00 0.00 N ATOM 312 CA ARG A 26 10.500 12.783 0.228 1.00 0.00 C ATOM 313 C ARG A 26 9.842 11.479 -0.214 1.00 0.00 C ATOM 314 O ARG A 26 9.812 11.158 -1.403 1.00 0.00 O ATOM 315 CB ARG A 26 11.749 12.480 1.058 1.00 0.00 C ATOM 316 CG ARG A 26 12.759 11.601 0.339 1.00 0.00 C ATOM 317 CD ARG A 26 14.035 11.440 1.151 1.00 0.00 C ATOM 318 NE ARG A 26 14.821 10.289 0.713 1.00 0.00 N ATOM 319 CZ ARG A 26 16.044 10.022 1.157 1.00 0.00 C ATOM 320 NH1 ARG A 26 16.617 10.819 2.048 1.00 0.00 N ATOM 321 NH2 ARG A 26 16.695 8.956 0.711 1.00 0.00 N ATOM 0 H ARG A 26 9.696 13.549 2.006 1.00 0.00 H new ATOM 0 HA ARG A 26 10.789 13.344 -0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.229 13.419 1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.449 11.991 1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.321 10.621 0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.996 12.037 -0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.637 12.344 1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.782 11.326 2.205 1.00 0.00 H new ATOM 0 HE ARG A 26 14.408 9.656 0.029 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.119 11.639 2.394 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.556 10.612 2.388 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.257 8.340 0.026 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.634 8.752 1.053 1.00 0.00 H new ATOM 335 N LEU A 27 9.316 10.732 0.750 1.00 0.00 N ATOM 336 CA LEU A 27 8.658 9.462 0.461 1.00 0.00 C ATOM 337 C LEU A 27 7.531 9.650 -0.549 1.00 0.00 C ATOM 338 O LEU A 27 7.111 10.775 -0.823 1.00 0.00 O ATOM 339 CB LEU A 27 8.107 8.847 1.748 1.00 0.00 C ATOM 340 CG LEU A 27 7.525 7.438 1.623 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.579 6.469 1.110 1.00 0.00 C ATOM 342 CD2 LEU A 27 6.972 6.968 2.961 1.00 0.00 C ATOM 0 H LEU A 27 9.332 10.983 1.738 1.00 0.00 H new ATOM 0 HA LEU A 27 9.398 8.787 0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.907 8.824 2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.331 9.506 2.139 1.00 0.00 H new ATOM 0 HG LEU A 27 6.706 7.467 0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.147 5.472 1.027 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.928 6.796 0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.419 6.444 1.804 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.562 5.964 2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.772 6.956 3.701 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.185 7.648 3.288 1.00 0.00 H new ATOM 354 N SER A 28 7.045 8.542 -1.099 1.00 0.00 N ATOM 355 CA SER A 28 5.967 8.585 -2.080 1.00 0.00 C ATOM 356 C SER A 28 5.062 7.364 -1.947 1.00 0.00 C ATOM 357 O SER A 28 5.474 6.327 -1.427 1.00 0.00 O ATOM 358 CB SER A 28 6.541 8.656 -3.497 1.00 0.00 C ATOM 359 OG SER A 28 6.997 9.963 -3.797 1.00 0.00 O ATOM 0 H SER A 28 7.381 7.604 -0.882 1.00 0.00 H new ATOM 0 HA SER A 28 5.372 9.479 -1.891 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.364 7.949 -3.595 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.778 8.359 -4.217 1.00 0.00 H new ATOM 0 HG SER A 28 6.998 10.505 -2.980 1.00 0.00 H new ATOM 365 N ILE A 29 3.827 7.497 -2.419 1.00 0.00 N ATOM 366 CA ILE A 29 2.864 6.405 -2.354 1.00 0.00 C ATOM 367 C ILE A 29 3.512 5.076 -2.728 1.00 0.00 C ATOM 368 O ILE A 29 3.333 4.071 -2.040 1.00 0.00 O ATOM 369 CB ILE A 29 1.663 6.658 -3.284 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.710 5.461 -3.259 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.140 6.932 -4.703 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.080 5.344 -1.975 1.00 0.00 C ATOM 0 H ILE A 29 3.470 8.350 -2.850 1.00 0.00 H new ATOM 0 HA ILE A 29 2.512 6.356 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 29 1.124 7.536 -2.927 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.017 5.541 -4.096 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.284 4.547 -3.407 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.280 7.109 -5.348 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.784 7.812 -4.707 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.699 6.072 -5.071 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.734 4.474 -2.028 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.605 5.232 -1.135 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.682 6.242 -1.835 1.00 0.00 H new ATOM 384 N ARG A 30 4.266 5.080 -3.822 1.00 0.00 N ATOM 385 CA ARG A 30 4.942 3.875 -4.288 1.00 0.00 C ATOM 386 C ARG A 30 5.870 3.321 -3.211 1.00 0.00 C ATOM 387 O ARG A 30 5.574 2.302 -2.587 1.00 0.00 O ATOM 388 CB ARG A 30 5.739 4.171 -5.560 1.00 0.00 C ATOM 389 CG ARG A 30 4.944 3.963 -6.839 1.00 0.00 C ATOM 390 CD ARG A 30 5.811 4.163 -8.072 1.00 0.00 C ATOM 391 NE ARG A 30 6.365 5.512 -8.138 1.00 0.00 N ATOM 392 CZ ARG A 30 5.658 6.582 -8.485 1.00 0.00 C ATOM 393 NH1 ARG A 30 4.374 6.459 -8.795 1.00 0.00 N ATOM 394 NH2 ARG A 30 6.233 7.777 -8.522 1.00 0.00 N ATOM 0 H ARG A 30 4.424 5.904 -4.402 1.00 0.00 H new ATOM 0 HA ARG A 30 4.182 3.125 -4.510 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.093 5.201 -5.526 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.622 3.532 -5.583 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.523 2.958 -6.848 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.106 4.659 -6.865 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.624 3.437 -8.065 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.219 3.970 -8.967 1.00 0.00 H new ATOM 0 HE ARG A 30 7.350 5.640 -7.905 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.928 5.542 -8.767 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.833 7.281 -9.061 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.220 7.876 -8.284 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.688 8.597 -8.789 1.00 0.00 H new ATOM 408 N ASP A 31 6.992 3.999 -2.998 1.00 0.00 N ATOM 409 CA ASP A 31 7.964 3.576 -1.996 1.00 0.00 C ATOM 410 C ASP A 31 7.265 2.963 -0.787 1.00 0.00 C ATOM 411 O ASP A 31 7.782 2.039 -0.160 1.00 0.00 O ATOM 412 CB ASP A 31 8.825 4.761 -1.557 1.00 0.00 C ATOM 413 CG ASP A 31 9.880 5.123 -2.585 1.00 0.00 C ATOM 414 OD1 ASP A 31 9.562 5.104 -3.792 1.00 0.00 O ATOM 415 OD2 ASP A 31 11.023 5.423 -2.181 1.00 0.00 O ATOM 0 H ASP A 31 7.251 4.845 -3.506 1.00 0.00 H new ATOM 0 HA ASP A 31 8.606 2.818 -2.445 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.185 5.625 -1.378 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.311 4.523 -0.611 1.00 0.00 H new ATOM 420 N HIS A 32 6.086 3.486 -0.463 1.00 0.00 N ATOM 421 CA HIS A 32 5.316 2.991 0.672 1.00 0.00 C ATOM 422 C HIS A 32 4.735 1.611 0.375 1.00 0.00 C ATOM 423 O HIS A 32 5.162 0.611 0.952 1.00 0.00 O ATOM 424 CB HIS A 32 4.191 3.967 1.017 1.00 0.00 C ATOM 425 CG HIS A 32 3.331 3.512 2.156 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.814 3.323 3.434 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.013 3.211 2.205 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.830 2.923 4.219 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.726 2.847 3.498 1.00 0.00 N ATOM 0 H HIS A 32 5.644 4.252 -0.971 1.00 0.00 H new ATOM 0 HA HIS A 32 5.988 2.907 1.526 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.625 4.936 1.265 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.566 4.114 0.136 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.780 3.469 3.727 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.316 3.250 1.381 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.914 2.697 5.272 1.00 0.00 H new ATOM 437 N ILE A 33 3.761 1.567 -0.527 1.00 0.00 N ATOM 438 CA ILE A 33 3.123 0.311 -0.901 1.00 0.00 C ATOM 439 C ILE A 33 4.161 -0.760 -1.219 1.00 0.00 C ATOM 440 O ILE A 33 3.871 -1.955 -1.171 1.00 0.00 O ATOM 441 CB ILE A 33 2.197 0.489 -2.118 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.002 0.941 -3.338 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.096 1.491 -1.803 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.163 1.125 -4.582 1.00 0.00 C ATOM 0 H ILE A 33 3.396 2.387 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 33 2.527 -0.006 -0.045 1.00 0.00 H new ATOM 0 HB ILE A 33 1.734 -0.471 -2.347 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.502 1.881 -3.105 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.782 0.207 -3.541 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.449 1.606 -2.673 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.508 1.132 -0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.541 2.454 -1.552 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.800 1.446 -5.406 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.683 0.181 -4.840 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.400 1.881 -4.398 1.00 0.00 H new ATOM 456 N PHE A 34 5.374 -0.322 -1.544 1.00 0.00 N ATOM 457 CA PHE A 34 6.457 -1.243 -1.870 1.00 0.00 C ATOM 458 C PHE A 34 7.220 -1.651 -0.613 1.00 0.00 C ATOM 459 O PHE A 34 8.408 -1.967 -0.671 1.00 0.00 O ATOM 460 CB PHE A 34 7.414 -0.601 -2.876 1.00 0.00 C ATOM 461 CG PHE A 34 6.980 -0.763 -4.304 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.286 -1.917 -5.009 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.266 0.237 -4.943 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.888 -2.068 -6.324 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.865 0.092 -6.258 1.00 0.00 C ATOM 466 CZ PHE A 34 6.175 -1.063 -6.948 1.00 0.00 C ATOM 0 H PHE A 34 5.631 0.664 -1.588 1.00 0.00 H new ATOM 0 HA PHE A 34 6.020 -2.137 -2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.506 0.462 -2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.404 -1.039 -2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.842 -2.707 -4.525 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.019 1.142 -4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.134 -2.971 -6.863 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.310 0.881 -6.745 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.860 -1.181 -7.974 1.00 0.00 H new ATOM 476 N SER A 35 6.528 -1.642 0.522 1.00 0.00 N ATOM 477 CA SER A 35 7.140 -2.007 1.794 1.00 0.00 C ATOM 478 C SER A 35 6.256 -2.984 2.562 1.00 0.00 C ATOM 479 O SER A 35 5.048 -2.780 2.689 1.00 0.00 O ATOM 480 CB SER A 35 7.393 -0.757 2.639 1.00 0.00 C ATOM 481 OG SER A 35 8.414 0.045 2.072 1.00 0.00 O ATOM 0 H SER A 35 5.543 -1.386 0.586 1.00 0.00 H new ATOM 0 HA SER A 35 8.092 -2.494 1.585 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.474 -0.177 2.720 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.676 -1.049 3.650 1.00 0.00 H new ATOM 0 HG SER A 35 8.028 0.630 1.387 1.00 0.00 H new ATOM 487 N LYS A 36 6.866 -4.048 3.073 1.00 0.00 N ATOM 488 CA LYS A 36 6.137 -5.059 3.830 1.00 0.00 C ATOM 489 C LYS A 36 5.101 -4.412 4.743 1.00 0.00 C ATOM 490 O LYS A 36 3.931 -4.796 4.739 1.00 0.00 O ATOM 491 CB LYS A 36 7.108 -5.902 4.660 1.00 0.00 C ATOM 492 CG LYS A 36 6.441 -7.054 5.391 1.00 0.00 C ATOM 493 CD LYS A 36 5.943 -6.631 6.763 1.00 0.00 C ATOM 494 CE LYS A 36 5.425 -7.819 7.559 1.00 0.00 C ATOM 495 NZ LYS A 36 6.532 -8.693 8.036 1.00 0.00 N ATOM 0 H LYS A 36 7.864 -4.233 2.977 1.00 0.00 H new ATOM 0 HA LYS A 36 5.619 -5.705 3.121 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.883 -6.299 4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.604 -5.259 5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.605 -7.427 4.799 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.148 -7.877 5.497 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.752 -6.149 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.149 -5.893 6.651 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.851 -7.461 8.414 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.744 -8.402 6.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.152 -9.412 8.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.979 -9.162 7.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.239 -8.116 8.535 1.00 0.00 H new ATOM 509 N GLN A 37 5.537 -3.428 5.523 1.00 0.00 N ATOM 510 CA GLN A 37 4.645 -2.728 6.440 1.00 0.00 C ATOM 511 C GLN A 37 3.268 -2.529 5.815 1.00 0.00 C ATOM 512 O GLN A 37 2.247 -2.848 6.424 1.00 0.00 O ATOM 513 CB GLN A 37 5.241 -1.375 6.831 1.00 0.00 C ATOM 514 CG GLN A 37 4.585 -0.751 8.052 1.00 0.00 C ATOM 515 CD GLN A 37 3.209 -0.190 7.753 1.00 0.00 C ATOM 516 OE1 GLN A 37 2.201 -0.886 7.878 1.00 0.00 O ATOM 517 NE2 GLN A 37 3.160 1.076 7.355 1.00 0.00 N ATOM 0 H GLN A 37 6.502 -3.098 5.538 1.00 0.00 H new ATOM 0 HA GLN A 37 4.532 -3.340 7.335 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.306 -1.499 7.025 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.148 -0.689 5.989 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.504 -1.501 8.839 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.223 0.046 8.435 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.021 1.616 7.265 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.262 1.508 7.139 1.00 0.00 H new ATOM 526 N HIS A 38 3.248 -2.000 4.595 1.00 0.00 N ATOM 527 CA HIS A 38 1.996 -1.758 3.887 1.00 0.00 C ATOM 528 C HIS A 38 1.413 -3.063 3.355 1.00 0.00 C ATOM 529 O HIS A 38 0.217 -3.322 3.495 1.00 0.00 O ATOM 530 CB HIS A 38 2.219 -0.778 2.735 1.00 0.00 C ATOM 531 CG HIS A 38 1.063 -0.698 1.785 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.213 0.386 1.724 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.620 -1.575 0.855 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.704 0.172 0.797 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.479 -1.011 0.255 1.00 0.00 N ATOM 0 H HIS A 38 4.084 -1.731 4.077 1.00 0.00 H new ATOM 0 HA HIS A 38 1.286 -1.324 4.591 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.412 0.214 3.144 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.112 -1.074 2.184 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.050 -2.539 0.627 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.501 0.849 0.528 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.032 -1.437 -0.489 1.00 0.00 H new ATOM 543 N ILE A 39 2.264 -3.881 2.745 1.00 0.00 N ATOM 544 CA ILE A 39 1.832 -5.159 2.193 1.00 0.00 C ATOM 545 C ILE A 39 0.882 -5.877 3.146 1.00 0.00 C ATOM 546 O ILE A 39 -0.260 -6.174 2.795 1.00 0.00 O ATOM 547 CB ILE A 39 3.031 -6.077 1.892 1.00 0.00 C ATOM 548 CG1 ILE A 39 4.003 -5.386 0.934 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.554 -7.399 1.310 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.379 -5.009 -0.392 1.00 0.00 C ATOM 0 H ILE A 39 3.257 -3.682 2.621 1.00 0.00 H new ATOM 0 HA ILE A 39 1.311 -4.940 1.261 1.00 0.00 H new ATOM 0 HB ILE A 39 3.555 -6.282 2.825 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.394 -4.487 1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.852 -6.045 0.753 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.413 -8.037 1.103 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.898 -7.896 2.025 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.008 -7.213 0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.126 -4.524 -1.021 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.013 -5.907 -0.890 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.548 -4.325 -0.222 1.00 0.00 H new ATOM 562 N SER A 40 1.362 -6.152 4.355 1.00 0.00 N ATOM 563 CA SER A 40 0.557 -6.837 5.359 1.00 0.00 C ATOM 564 C SER A 40 -0.827 -6.205 5.469 1.00 0.00 C ATOM 565 O SER A 40 -1.845 -6.895 5.411 1.00 0.00 O ATOM 566 CB SER A 40 1.258 -6.798 6.718 1.00 0.00 C ATOM 567 OG SER A 40 2.106 -7.921 6.887 1.00 0.00 O ATOM 0 H SER A 40 2.304 -5.911 4.663 1.00 0.00 H new ATOM 0 HA SER A 40 0.439 -7.875 5.049 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.842 -5.881 6.803 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.514 -6.777 7.514 1.00 0.00 H new ATOM 0 HG SER A 40 2.544 -7.872 7.762 1.00 0.00 H new ATOM 573 N LYS A 41 -0.857 -4.886 5.629 1.00 0.00 N ATOM 574 CA LYS A 41 -2.115 -4.158 5.747 1.00 0.00 C ATOM 575 C LYS A 41 -3.054 -4.505 4.596 1.00 0.00 C ATOM 576 O LYS A 41 -4.270 -4.583 4.776 1.00 0.00 O ATOM 577 CB LYS A 41 -1.855 -2.650 5.769 1.00 0.00 C ATOM 578 CG LYS A 41 -2.898 -1.864 6.545 1.00 0.00 C ATOM 579 CD LYS A 41 -2.776 -2.100 8.041 1.00 0.00 C ATOM 580 CE LYS A 41 -4.029 -1.657 8.779 1.00 0.00 C ATOM 581 NZ LYS A 41 -3.763 -1.406 10.223 1.00 0.00 N ATOM 0 H LYS A 41 -0.024 -4.299 5.680 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.590 -4.453 6.683 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.874 -2.465 6.206 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.822 -2.280 4.744 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.785 -0.801 6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.895 -2.152 6.211 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.596 -3.158 8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.914 -1.556 8.427 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.420 -0.750 8.319 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.799 -2.422 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.642 -1.106 10.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.414 -2.279 10.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.047 -0.658 10.319 1.00 0.00 H new ATOM 595 N VAL A 42 -2.483 -4.713 3.414 1.00 0.00 N ATOM 596 CA VAL A 42 -3.270 -5.055 2.235 1.00 0.00 C ATOM 597 C VAL A 42 -3.775 -6.491 2.308 1.00 0.00 C ATOM 598 O VAL A 42 -4.869 -6.800 1.835 1.00 0.00 O ATOM 599 CB VAL A 42 -2.450 -4.876 0.943 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.283 -5.251 -0.274 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.939 -3.448 0.830 1.00 0.00 C ATOM 0 H VAL A 42 -1.479 -4.651 3.247 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.121 -4.375 2.214 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.589 -5.543 0.984 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.688 -5.118 -1.177 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.595 -6.292 -0.195 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.164 -4.611 -0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.362 -3.340 -0.088 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.784 -2.760 0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.304 -3.220 1.686 1.00 0.00 H new