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 -128:sc= 0.836 USER MOD Set 1.2: A 19 CYS SG : rot 147:sc= 1.08 USER MOD Set 1.3: A 23 TYR OH : rot 150:sc= -1.08 USER MOD Set 1.4: A 32 HIS : no HE2:sc= -3.89! C(o=-9.7!,f=-9.6!) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -6.68! C(o=-9.7!,f=-16!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -117:sc= -1.76 (180deg=-5.12!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.054 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 93:sc= 0.166 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc=-0.00994 X(o=-0.0099,f=-0.0099) 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 0.511 13.320 0.750 1.00 0.00 N ATOM 143 CA PRO A 14 1.052 11.958 0.704 1.00 0.00 C ATOM 144 C PRO A 14 0.805 11.191 1.998 1.00 0.00 C ATOM 145 O PRO A 14 1.600 11.265 2.935 1.00 0.00 O ATOM 146 CB PRO A 14 2.552 12.179 0.491 1.00 0.00 C ATOM 147 CG PRO A 14 2.818 13.534 1.049 1.00 0.00 C ATOM 148 CD PRO A 14 1.573 14.339 0.794 1.00 0.00 C ATOM 0 HA PRO A 14 0.580 11.359 -0.075 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.141 11.418 1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.814 12.128 -0.566 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.037 13.481 2.116 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.683 13.991 0.569 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.397 15.069 1.585 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.637 14.893 -0.143 1.00 0.00 H new ATOM 156 N GLU A 15 -0.302 10.456 2.044 1.00 0.00 N ATOM 157 CA GLU A 15 -0.652 9.676 3.225 1.00 0.00 C ATOM 158 C GLU A 15 -1.340 8.372 2.831 1.00 0.00 C ATOM 159 O GLU A 15 -1.797 8.215 1.699 1.00 0.00 O ATOM 160 CB GLU A 15 -1.564 10.489 4.147 1.00 0.00 C ATOM 161 CG GLU A 15 -3.027 10.455 3.740 1.00 0.00 C ATOM 162 CD GLU A 15 -3.777 11.707 4.154 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.639 12.738 3.463 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.501 11.654 5.170 1.00 0.00 O ATOM 0 H GLU A 15 -0.971 10.385 1.278 1.00 0.00 H new ATOM 0 HA GLU A 15 0.268 9.434 3.757 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.470 10.109 5.164 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.223 11.524 4.160 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.097 10.335 2.659 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.505 9.584 4.189 1.00 0.00 H new ATOM 171 N CYS A 16 -1.410 7.439 3.775 1.00 0.00 N ATOM 172 CA CYS A 16 -2.040 6.148 3.529 1.00 0.00 C ATOM 173 C CYS A 16 -3.169 5.895 4.525 1.00 0.00 C ATOM 174 O CYS A 16 -3.046 5.060 5.422 1.00 0.00 O ATOM 175 CB CYS A 16 -1.004 5.026 3.619 1.00 0.00 C ATOM 176 SG CYS A 16 -1.370 3.590 2.559 1.00 0.00 S ATOM 0 H CYS A 16 -1.038 7.554 4.718 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.462 6.163 2.524 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.027 5.425 3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.935 4.692 4.654 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.321 2.502 3.270 1.00 0.00 H new ATOM 181 N THR A 17 -4.270 6.622 4.360 1.00 0.00 N ATOM 182 CA THR A 17 -5.420 6.477 5.244 1.00 0.00 C ATOM 183 C THR A 17 -5.663 5.014 5.596 1.00 0.00 C ATOM 184 O THR A 17 -6.201 4.702 6.659 1.00 0.00 O ATOM 185 CB THR A 17 -6.695 7.059 4.605 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.811 6.875 5.484 1.00 0.00 O ATOM 187 CG2 THR A 17 -6.982 6.393 3.268 1.00 0.00 C ATOM 0 H THR A 17 -4.389 7.317 3.623 1.00 0.00 H new ATOM 0 HA THR A 17 -5.192 7.032 6.154 1.00 0.00 H new ATOM 0 HB THR A 17 -6.537 8.124 4.436 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.617 7.249 5.071 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.887 6.820 2.836 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.143 6.559 2.592 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.122 5.322 3.417 1.00 0.00 H new ATOM 195 N LEU A 18 -5.262 4.120 4.699 1.00 0.00 N ATOM 196 CA LEU A 18 -5.435 2.688 4.915 1.00 0.00 C ATOM 197 C LEU A 18 -4.504 2.187 6.014 1.00 0.00 C ATOM 198 O LEU A 18 -4.922 1.455 6.912 1.00 0.00 O ATOM 199 CB LEU A 18 -5.172 1.921 3.619 1.00 0.00 C ATOM 200 CG LEU A 18 -4.872 0.429 3.770 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.154 -0.350 4.018 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.154 -0.099 2.537 1.00 0.00 C ATOM 0 H LEU A 18 -4.815 4.362 3.815 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.464 2.515 5.229 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.042 2.032 2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.332 2.390 3.107 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.217 0.295 4.631 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.921 -1.410 4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.627 0.010 4.932 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.834 -0.209 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.949 -1.162 2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.783 0.048 1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.215 0.439 2.405 1.00 0.00 H new ATOM 214 N CYS A 19 -3.239 2.588 5.940 1.00 0.00 N ATOM 215 CA CYS A 19 -2.248 2.182 6.928 1.00 0.00 C ATOM 216 C CYS A 19 -1.982 3.305 7.926 1.00 0.00 C ATOM 217 O CYS A 19 -1.114 3.190 8.790 1.00 0.00 O ATOM 218 CB CYS A 19 -0.943 1.779 6.238 1.00 0.00 C ATOM 219 SG CYS A 19 -1.176 0.777 4.734 1.00 0.00 S ATOM 0 H CYS A 19 -2.876 3.195 5.205 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.644 1.324 7.470 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.388 2.681 5.979 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.329 1.219 6.944 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.238 1.055 3.878 1.00 0.00 H new ATOM 224 N GLY A 20 -2.738 4.392 7.800 1.00 0.00 N ATOM 225 CA GLY A 20 -2.569 5.521 8.696 1.00 0.00 C ATOM 226 C GLY A 20 -1.144 6.036 8.718 1.00 0.00 C ATOM 227 O GLY A 20 -0.727 6.691 9.674 1.00 0.00 O ATOM 0 H GLY A 20 -3.464 4.511 7.094 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.238 6.326 8.391 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.862 5.228 9.704 1.00 0.00 H new ATOM 231 N VAL A 21 -0.392 5.739 7.663 1.00 0.00 N ATOM 232 CA VAL A 21 0.995 6.176 7.565 1.00 0.00 C ATOM 233 C VAL A 21 1.129 7.374 6.632 1.00 0.00 C ATOM 234 O VAL A 21 0.808 7.291 5.446 1.00 0.00 O ATOM 235 CB VAL A 21 1.907 5.042 7.061 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.363 5.482 7.071 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.713 3.790 7.902 1.00 0.00 C ATOM 0 H VAL A 21 -0.721 5.197 6.864 1.00 0.00 H new ATOM 0 HA VAL A 21 1.308 6.464 8.569 1.00 0.00 H new ATOM 0 HB VAL A 21 1.632 4.807 6.033 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.992 4.667 6.712 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.486 6.349 6.421 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.656 5.746 8.087 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.365 2.999 7.532 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.960 4.008 8.941 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.675 3.465 7.836 1.00 0.00 H new ATOM 247 N LYS A 22 1.606 8.490 7.175 1.00 0.00 N ATOM 248 CA LYS A 22 1.786 9.706 6.391 1.00 0.00 C ATOM 249 C LYS A 22 3.214 9.809 5.866 1.00 0.00 C ATOM 250 O LYS A 22 4.132 10.169 6.603 1.00 0.00 O ATOM 251 CB LYS A 22 1.453 10.936 7.239 1.00 0.00 C ATOM 252 CG LYS A 22 1.898 12.246 6.611 1.00 0.00 C ATOM 253 CD LYS A 22 0.943 12.693 5.517 1.00 0.00 C ATOM 254 CE LYS A 22 -0.225 13.484 6.085 1.00 0.00 C ATOM 255 NZ LYS A 22 -1.370 12.603 6.442 1.00 0.00 N ATOM 0 H LYS A 22 1.875 8.577 8.155 1.00 0.00 H new ATOM 0 HA LYS A 22 1.107 9.664 5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.377 10.970 7.407 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.925 10.832 8.216 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.959 13.017 7.379 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.899 12.130 6.196 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.480 13.305 4.792 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.567 11.821 4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.102 14.030 6.970 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.551 14.225 5.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.194 12.850 5.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.110 11.610 6.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.608 12.732 7.446 1.00 0.00 H new ATOM 269 N TYR A 23 3.393 9.494 4.588 1.00 0.00 N ATOM 270 CA TYR A 23 4.710 9.550 3.964 1.00 0.00 C ATOM 271 C TYR A 23 5.361 10.912 4.188 1.00 0.00 C ATOM 272 O TYR A 23 4.684 11.894 4.491 1.00 0.00 O ATOM 273 CB TYR A 23 4.600 9.266 2.466 1.00 0.00 C ATOM 274 CG TYR A 23 3.517 8.270 2.116 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.377 7.087 2.831 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.634 8.512 1.071 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.389 6.174 2.515 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.643 7.606 0.749 1.00 0.00 C ATOM 279 CZ TYR A 23 1.524 6.438 1.473 1.00 0.00 C ATOM 280 OH TYR A 23 0.539 5.532 1.155 1.00 0.00 O ATOM 0 H TYR A 23 2.643 9.197 3.964 1.00 0.00 H new ATOM 0 HA TYR A 23 5.336 8.787 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.405 10.201 1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.557 8.891 2.105 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.052 6.877 3.648 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.724 9.425 0.501 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.294 5.259 3.081 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.964 7.811 -0.066 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.234 6.006 0.782 1.00 0.00 H new ATOM 290 N SER A 24 6.680 10.962 4.037 1.00 0.00 N ATOM 291 CA SER A 24 7.425 12.201 4.225 1.00 0.00 C ATOM 292 C SER A 24 7.534 12.974 2.914 1.00 0.00 C ATOM 293 O SER A 24 7.469 12.394 1.831 1.00 0.00 O ATOM 294 CB SER A 24 8.823 11.903 4.772 1.00 0.00 C ATOM 295 OG SER A 24 9.487 10.937 3.975 1.00 0.00 O ATOM 0 H SER A 24 7.255 10.158 3.785 1.00 0.00 H new ATOM 0 HA SER A 24 6.884 12.815 4.945 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.409 12.821 4.800 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.746 11.542 5.798 1.00 0.00 H new ATOM 0 HG SER A 24 10.378 10.765 4.344 1.00 0.00 H new ATOM 301 N ALA A 25 7.700 14.288 3.022 1.00 0.00 N ATOM 302 CA ALA A 25 7.820 15.142 1.847 1.00 0.00 C ATOM 303 C ALA A 25 8.638 14.462 0.755 1.00 0.00 C ATOM 304 O ALA A 25 8.474 14.753 -0.430 1.00 0.00 O ATOM 305 CB ALA A 25 8.446 16.476 2.225 1.00 0.00 C ATOM 0 H ALA A 25 7.754 14.784 3.911 1.00 0.00 H new ATOM 0 HA ALA A 25 6.819 15.321 1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.529 17.103 1.338 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.820 16.975 2.965 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.438 16.307 2.644 1.00 0.00 H new ATOM 311 N ARG A 26 9.521 13.555 1.162 1.00 0.00 N ATOM 312 CA ARG A 26 10.367 12.834 0.218 1.00 0.00 C ATOM 313 C ARG A 26 9.701 11.535 -0.227 1.00 0.00 C ATOM 314 O ARG A 26 9.417 11.344 -1.410 1.00 0.00 O ATOM 315 CB ARG A 26 11.728 12.533 0.847 1.00 0.00 C ATOM 316 CG ARG A 26 12.629 11.679 -0.030 1.00 0.00 C ATOM 317 CD ARG A 26 13.492 12.536 -0.943 1.00 0.00 C ATOM 318 NE ARG A 26 12.739 13.048 -2.085 1.00 0.00 N ATOM 319 CZ ARG A 26 13.308 13.497 -3.198 1.00 0.00 C ATOM 320 NH1 ARG A 26 14.628 13.497 -3.319 1.00 0.00 N ATOM 321 NH2 ARG A 26 12.556 13.947 -4.194 1.00 0.00 N ATOM 0 H ARG A 26 9.669 13.302 2.139 1.00 0.00 H new ATOM 0 HA ARG A 26 10.512 13.466 -0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.234 13.474 1.066 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.574 12.025 1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.267 11.058 0.598 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.020 11.004 -0.631 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.902 13.371 -0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.337 11.948 -1.300 1.00 0.00 H new ATOM 0 HE ARG A 26 11.721 13.061 -2.024 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.210 13.151 -2.556 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.062 13.843 -4.175 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.540 13.948 -4.105 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.994 14.292 -5.048 1.00 0.00 H new ATOM 335 N LEU A 27 9.456 10.645 0.728 1.00 0.00 N ATOM 336 CA LEU A 27 8.824 9.363 0.436 1.00 0.00 C ATOM 337 C LEU A 27 7.707 9.528 -0.590 1.00 0.00 C ATOM 338 O LEU A 27 7.133 10.609 -0.729 1.00 0.00 O ATOM 339 CB LEU A 27 8.267 8.742 1.718 1.00 0.00 C ATOM 340 CG LEU A 27 7.696 7.330 1.587 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.750 6.376 1.045 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.170 6.841 2.928 1.00 0.00 C ATOM 0 H LEU A 27 9.685 10.787 1.712 1.00 0.00 H new ATOM 0 HA LEU A 27 9.581 8.700 0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.062 8.723 2.464 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.484 9.395 2.103 1.00 0.00 H new ATOM 0 HG LEU A 27 6.865 7.359 0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.325 5.376 0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.079 6.717 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.602 6.351 1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.767 5.834 2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.982 6.828 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.383 7.510 3.276 1.00 0.00 H new ATOM 354 N SER A 28 7.401 8.449 -1.303 1.00 0.00 N ATOM 355 CA SER A 28 6.353 8.475 -2.317 1.00 0.00 C ATOM 356 C SER A 28 5.358 7.339 -2.099 1.00 0.00 C ATOM 357 O SER A 28 5.684 6.324 -1.482 1.00 0.00 O ATOM 358 CB SER A 28 6.965 8.371 -3.716 1.00 0.00 C ATOM 359 OG SER A 28 7.539 9.603 -4.114 1.00 0.00 O ATOM 0 H SER A 28 7.864 7.546 -1.197 1.00 0.00 H new ATOM 0 HA SER A 28 5.821 9.422 -2.230 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.727 7.591 -3.726 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.197 8.076 -4.431 1.00 0.00 H new ATOM 0 HG SER A 28 7.925 9.510 -5.010 1.00 0.00 H new ATOM 365 N ILE A 29 4.145 7.518 -2.608 1.00 0.00 N ATOM 366 CA ILE A 29 3.102 6.509 -2.471 1.00 0.00 C ATOM 367 C ILE A 29 3.621 5.127 -2.852 1.00 0.00 C ATOM 368 O ILE A 29 3.273 4.127 -2.225 1.00 0.00 O ATOM 369 CB ILE A 29 1.876 6.843 -3.341 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.882 5.680 -3.328 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.309 7.161 -4.765 1.00 0.00 C ATOM 372 CD1 ILE A 29 0.279 5.417 -1.966 1.00 0.00 C ATOM 0 H ILE A 29 3.859 8.353 -3.120 1.00 0.00 H new ATOM 0 HA ILE A 29 2.802 6.506 -1.423 1.00 0.00 H new ATOM 0 HB ILE A 29 1.383 7.722 -2.926 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.081 5.889 -4.037 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.386 4.778 -3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.432 7.395 -5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.983 8.017 -4.758 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.822 6.299 -5.190 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.416 4.580 -2.031 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.072 5.176 -1.257 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.254 6.305 -1.626 1.00 0.00 H new ATOM 384 N ARG A 30 4.458 5.079 -3.884 1.00 0.00 N ATOM 385 CA ARG A 30 5.026 3.820 -4.349 1.00 0.00 C ATOM 386 C ARG A 30 5.961 3.225 -3.300 1.00 0.00 C ATOM 387 O ARG A 30 5.697 2.152 -2.756 1.00 0.00 O ATOM 388 CB ARG A 30 5.783 4.031 -5.661 1.00 0.00 C ATOM 389 CG ARG A 30 4.914 3.872 -6.898 1.00 0.00 C ATOM 390 CD ARG A 30 3.912 5.009 -7.025 1.00 0.00 C ATOM 391 NE ARG A 30 3.517 5.238 -8.412 1.00 0.00 N ATOM 392 CZ ARG A 30 2.946 6.359 -8.838 1.00 0.00 C ATOM 393 NH1 ARG A 30 2.704 7.348 -7.989 1.00 0.00 N ATOM 394 NH2 ARG A 30 2.615 6.492 -10.116 1.00 0.00 N ATOM 0 H ARG A 30 4.757 5.898 -4.413 1.00 0.00 H new ATOM 0 HA ARG A 30 4.207 3.122 -4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.221 5.029 -5.661 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.608 3.320 -5.713 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.545 3.841 -7.786 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.383 2.921 -6.851 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.028 4.781 -6.429 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.346 5.922 -6.616 1.00 0.00 H new ATOM 0 HE ARG A 30 3.689 4.496 -9.091 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.956 7.249 -7.006 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.265 8.208 -8.319 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.799 5.733 -10.772 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.177 7.353 -10.442 1.00 0.00 H new ATOM 408 N ASP A 31 7.053 3.927 -3.022 1.00 0.00 N ATOM 409 CA ASP A 31 8.028 3.470 -2.038 1.00 0.00 C ATOM 410 C ASP A 31 7.331 2.846 -0.833 1.00 0.00 C ATOM 411 O ASP A 31 7.849 1.913 -0.217 1.00 0.00 O ATOM 412 CB ASP A 31 8.912 4.632 -1.586 1.00 0.00 C ATOM 413 CG ASP A 31 9.907 5.051 -2.650 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.235 4.215 -3.518 1.00 0.00 O ATOM 415 OD2 ASP A 31 10.357 6.215 -2.616 1.00 0.00 O ATOM 0 H ASP A 31 7.286 4.816 -3.464 1.00 0.00 H new ATOM 0 HA ASP A 31 8.653 2.711 -2.508 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.283 5.483 -1.326 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.450 4.345 -0.682 1.00 0.00 H new ATOM 420 N HIS A 32 6.154 3.366 -0.502 1.00 0.00 N ATOM 421 CA HIS A 32 5.386 2.860 0.631 1.00 0.00 C ATOM 422 C HIS A 32 4.763 1.507 0.303 1.00 0.00 C ATOM 423 O HIS A 32 5.169 0.478 0.845 1.00 0.00 O ATOM 424 CB HIS A 32 4.293 3.857 1.019 1.00 0.00 C ATOM 425 CG HIS A 32 3.387 3.360 2.103 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.817 3.110 3.389 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.065 3.068 2.087 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.800 2.684 4.116 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.725 2.650 3.350 1.00 0.00 N ATOM 0 H HIS A 32 5.711 4.137 -1.001 1.00 0.00 H new ATOM 0 HA HIS A 32 6.067 2.733 1.473 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.760 4.787 1.345 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.697 4.091 0.137 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.772 3.235 3.726 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.401 3.149 1.239 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.841 2.410 5.160 1.00 0.00 H new ATOM 437 N ILE A 33 3.774 1.515 -0.585 1.00 0.00 N ATOM 438 CA ILE A 33 3.096 0.288 -0.984 1.00 0.00 C ATOM 439 C ILE A 33 4.099 -0.804 -1.339 1.00 0.00 C ATOM 440 O ILE A 33 3.767 -1.989 -1.346 1.00 0.00 O ATOM 441 CB ILE A 33 2.165 0.526 -2.188 1.00 0.00 C ATOM 442 CG1 ILE A 33 2.969 1.019 -3.393 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.076 1.525 -1.826 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.109 1.400 -4.578 1.00 0.00 C ATOM 0 H ILE A 33 3.425 2.358 -1.042 1.00 0.00 H new ATOM 0 HA ILE A 33 2.499 -0.035 -0.131 1.00 0.00 H new ATOM 0 HB ILE A 33 1.691 -0.419 -2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.564 1.882 -3.094 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.668 0.240 -3.697 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.426 1.683 -2.687 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.488 1.137 -0.994 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.532 2.472 -1.537 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.745 1.740 -5.395 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.533 0.534 -4.903 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.428 2.201 -4.291 1.00 0.00 H new ATOM 456 N PHE A 34 5.330 -0.396 -1.633 1.00 0.00 N ATOM 457 CA PHE A 34 6.383 -1.340 -1.989 1.00 0.00 C ATOM 458 C PHE A 34 7.184 -1.751 -0.756 1.00 0.00 C ATOM 459 O PHE A 34 8.378 -2.036 -0.846 1.00 0.00 O ATOM 460 CB PHE A 34 7.315 -0.726 -3.035 1.00 0.00 C ATOM 461 CG PHE A 34 6.856 -0.946 -4.449 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.233 -2.083 -5.145 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.048 -0.015 -5.081 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.812 -2.287 -6.445 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.624 -0.213 -6.382 1.00 0.00 C ATOM 466 CZ PHE A 34 6.006 -1.351 -7.064 1.00 0.00 C ATOM 0 H PHE A 34 5.622 0.581 -1.632 1.00 0.00 H new ATOM 0 HA PHE A 34 5.913 -2.229 -2.409 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.399 0.345 -2.851 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.312 -1.149 -2.915 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.863 -2.818 -4.666 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.746 0.876 -4.551 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.113 -3.177 -6.977 1.00 0.00 H new ATOM 0 HE2 PHE A 34 4.995 0.521 -6.864 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.675 -1.509 -8.080 1.00 0.00 H new ATOM 476 N SER A 35 6.517 -1.778 0.393 1.00 0.00 N ATOM 477 CA SER A 35 7.167 -2.149 1.645 1.00 0.00 C ATOM 478 C SER A 35 6.263 -3.050 2.480 1.00 0.00 C ATOM 479 O SER A 35 5.090 -2.745 2.696 1.00 0.00 O ATOM 480 CB SER A 35 7.536 -0.897 2.443 1.00 0.00 C ATOM 481 OG SER A 35 8.685 -0.269 1.903 1.00 0.00 O ATOM 0 H SER A 35 5.527 -1.548 0.483 1.00 0.00 H new ATOM 0 HA SER A 35 8.077 -2.699 1.404 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.699 -0.198 2.437 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.720 -1.166 3.483 1.00 0.00 H new ATOM 0 HG SER A 35 8.411 0.415 1.257 1.00 0.00 H new ATOM 487 N LYS A 36 6.817 -4.164 2.948 1.00 0.00 N ATOM 488 CA LYS A 36 6.063 -5.111 3.761 1.00 0.00 C ATOM 489 C LYS A 36 5.078 -4.384 4.670 1.00 0.00 C ATOM 490 O LYS A 36 3.890 -4.706 4.695 1.00 0.00 O ATOM 491 CB LYS A 36 7.016 -5.964 4.601 1.00 0.00 C ATOM 492 CG LYS A 36 6.462 -7.336 4.944 1.00 0.00 C ATOM 493 CD LYS A 36 6.987 -7.831 6.281 1.00 0.00 C ATOM 494 CE LYS A 36 6.077 -7.415 7.426 1.00 0.00 C ATOM 495 NZ LYS A 36 4.896 -8.314 7.552 1.00 0.00 N ATOM 0 H LYS A 36 7.786 -4.433 2.778 1.00 0.00 H new ATOM 0 HA LYS A 36 5.499 -5.760 3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.954 -6.085 4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.247 -5.433 5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.373 -7.293 4.973 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.732 -8.045 4.161 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.073 -8.917 6.260 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.989 -7.435 6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.641 -7.423 8.359 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.739 -6.391 7.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.301 -7.997 8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.344 -8.287 6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.218 -9.287 7.729 1.00 0.00 H new ATOM 509 N GLN A 37 5.579 -3.403 5.414 1.00 0.00 N ATOM 510 CA GLN A 37 4.741 -2.631 6.323 1.00 0.00 C ATOM 511 C GLN A 37 3.359 -2.394 5.723 1.00 0.00 C ATOM 512 O GLN A 37 2.341 -2.572 6.393 1.00 0.00 O ATOM 513 CB GLN A 37 5.405 -1.292 6.649 1.00 0.00 C ATOM 514 CG GLN A 37 6.482 -1.390 7.717 1.00 0.00 C ATOM 515 CD GLN A 37 5.908 -1.505 9.116 1.00 0.00 C ATOM 516 OE1 GLN A 37 5.908 -2.582 9.712 1.00 0.00 O ATOM 517 NE2 GLN A 37 5.415 -0.392 9.647 1.00 0.00 N ATOM 0 H GLN A 37 6.560 -3.124 5.405 1.00 0.00 H new ATOM 0 HA GLN A 37 4.623 -3.204 7.243 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.844 -0.883 5.739 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.641 -0.588 6.979 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.112 -2.256 7.514 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.123 -0.510 7.663 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.436 0.479 9.116 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.016 -0.408 10.585 1.00 0.00 H new ATOM 526 N HIS A 38 3.331 -1.993 4.456 1.00 0.00 N ATOM 527 CA HIS A 38 2.073 -1.732 3.765 1.00 0.00 C ATOM 528 C HIS A 38 1.394 -3.037 3.362 1.00 0.00 C ATOM 529 O HIS A 38 0.275 -3.324 3.789 1.00 0.00 O ATOM 530 CB HIS A 38 2.316 -0.867 2.528 1.00 0.00 C ATOM 531 CG HIS A 38 1.088 -0.649 1.698 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.368 0.527 1.714 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.455 -1.465 0.823 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.656 0.424 0.886 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.626 -0.775 0.332 1.00 0.00 N ATOM 0 H HIS A 38 4.164 -1.842 3.887 1.00 0.00 H new ATOM 0 HA HIS A 38 1.415 -1.197 4.450 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.708 0.100 2.843 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.082 -1.337 1.911 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.746 -2.471 0.560 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.393 1.190 0.694 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.297 -1.130 -0.349 1.00 0.00 H new ATOM 543 N ILE A 39 2.077 -3.824 2.537 1.00 0.00 N ATOM 544 CA ILE A 39 1.539 -5.098 2.077 1.00 0.00 C ATOM 545 C ILE A 39 0.777 -5.808 3.191 1.00 0.00 C ATOM 546 O ILE A 39 -0.344 -6.274 2.991 1.00 0.00 O ATOM 547 CB ILE A 39 2.655 -6.027 1.561 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.292 -5.442 0.300 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.101 -7.417 1.286 1.00 0.00 C ATOM 550 CD1 ILE A 39 4.413 -4.467 0.586 1.00 0.00 C ATOM 0 H ILE A 39 3.004 -3.602 2.174 1.00 0.00 H new ATOM 0 HA ILE A 39 0.855 -4.874 1.258 1.00 0.00 H new ATOM 0 HB ILE A 39 3.424 -6.109 2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.677 -6.256 -0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.523 -4.938 -0.285 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.901 -8.062 0.922 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.689 -7.833 2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.315 -7.353 0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.818 -4.092 -0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.029 -3.633 1.174 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.201 -4.972 1.145 1.00 0.00 H new ATOM 562 N SER A 40 1.394 -5.885 4.366 1.00 0.00 N ATOM 563 CA SER A 40 0.775 -6.539 5.513 1.00 0.00 C ATOM 564 C SER A 40 -0.657 -6.051 5.709 1.00 0.00 C ATOM 565 O SER A 40 -1.585 -6.850 5.841 1.00 0.00 O ATOM 566 CB SER A 40 1.593 -6.277 6.779 1.00 0.00 C ATOM 567 OG SER A 40 0.969 -6.849 7.916 1.00 0.00 O ATOM 0 H SER A 40 2.322 -5.503 4.549 1.00 0.00 H new ATOM 0 HA SER A 40 0.752 -7.611 5.320 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.594 -6.693 6.662 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.709 -5.203 6.925 1.00 0.00 H new ATOM 0 HG SER A 40 1.512 -6.669 8.712 1.00 0.00 H new ATOM 573 N LYS A 41 -0.830 -4.734 5.727 1.00 0.00 N ATOM 574 CA LYS A 41 -2.148 -4.137 5.906 1.00 0.00 C ATOM 575 C LYS A 41 -3.092 -4.558 4.784 1.00 0.00 C ATOM 576 O LYS A 41 -4.268 -4.835 5.021 1.00 0.00 O ATOM 577 CB LYS A 41 -2.037 -2.611 5.948 1.00 0.00 C ATOM 578 CG LYS A 41 -3.158 -1.942 6.724 1.00 0.00 C ATOM 579 CD LYS A 41 -2.850 -1.884 8.211 1.00 0.00 C ATOM 580 CE LYS A 41 -4.081 -1.512 9.022 1.00 0.00 C ATOM 581 NZ LYS A 41 -3.971 -1.961 10.437 1.00 0.00 N ATOM 0 H LYS A 41 -0.073 -4.059 5.620 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.556 -4.492 6.853 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.082 -2.337 6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.033 -2.227 4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.312 -0.932 6.344 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.088 -2.488 6.565 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.473 -2.851 8.543 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.060 -1.155 8.392 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.221 -0.431 8.994 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.964 -1.960 8.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.830 -1.688 10.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.863 -2.995 10.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.143 -1.514 10.880 1.00 0.00 H new ATOM 595 N VAL A 42 -2.569 -4.605 3.563 1.00 0.00 N ATOM 596 CA VAL A 42 -3.365 -4.995 2.405 1.00 0.00 C ATOM 597 C VAL A 42 -3.856 -6.433 2.535 1.00 0.00 C ATOM 598 O VAL A 42 -5.039 -6.715 2.349 1.00 0.00 O ATOM 599 CB VAL A 42 -2.562 -4.854 1.099 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.414 -5.253 -0.097 1.00 0.00 C ATOM 601 CG2 VAL A 42 -2.044 -3.432 0.944 1.00 0.00 C ATOM 0 H VAL A 42 -1.598 -4.378 3.350 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.223 -4.323 2.369 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.705 -5.526 1.145 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.830 -5.147 -1.011 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.732 -6.290 0.012 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.291 -4.608 -0.150 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.479 -3.350 0.016 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.885 -2.739 0.919 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.397 -3.187 1.786 1.00 0.00 H new