USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 177 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 11 CYS SG : rot -146:sc= 0.42 USER MOD Set 1.2: A 14 CYS SG : rot 148:sc= 1.04 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -2.1 K(o=-0.22,f=-1.8) USER MOD Set 1.4: A 32 CYS SG : rot 42:sc= 0.41 USER MOD Single : A 10 TYR OH : rot 13:sc= 0.415 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0153 USER MOD Single : A 19 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.019) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.937 USER MOD Single : A 24 TYR OH : rot 95:sc= 0.926 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.41 F(o=-1,f=-0.41) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.779 1.147 -4.012 1.00 0.00 N ATOM 134 CA TYR A 10 -7.500 -0.041 -3.573 1.00 0.00 C ATOM 135 C TYR A 10 -6.919 -1.298 -4.212 1.00 0.00 C ATOM 136 O TYR A 10 -6.902 -1.433 -5.436 1.00 0.00 O ATOM 137 CB TYR A 10 -8.985 0.082 -3.916 1.00 0.00 C ATOM 138 CG TYR A 10 -9.812 -1.105 -3.474 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.740 -2.316 -4.151 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.663 -1.014 -2.380 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.495 -3.403 -3.752 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.420 -2.097 -1.974 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.332 -3.287 -2.662 1.00 0.00 C ATOM 144 OH TYR A 10 -12.085 -4.368 -2.260 1.00 0.00 O ATOM 0 HA TYR A 10 -7.391 -0.123 -2.492 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.383 0.984 -3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.091 0.206 -4.994 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.083 -2.410 -5.003 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.734 -0.083 -1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.430 -4.337 -4.290 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.077 -2.010 -1.121 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.762 -5.177 -2.710 1.00 0.00 H new ATOM 154 N CYS A 11 -6.449 -2.218 -3.377 1.00 0.00 N ATOM 155 CA CYS A 11 -5.872 -3.466 -3.860 1.00 0.00 C ATOM 156 C CYS A 11 -6.961 -4.505 -4.107 1.00 0.00 C ATOM 157 O CYS A 11 -7.579 -5.006 -3.169 1.00 0.00 O ATOM 158 CB CYS A 11 -4.852 -4.006 -2.854 1.00 0.00 C ATOM 159 SG CYS A 11 -3.702 -5.237 -3.549 1.00 0.00 S ATOM 0 H CYS A 11 -6.457 -2.122 -2.362 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.365 -3.263 -4.804 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.276 -3.172 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.386 -4.455 -2.017 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.399 -6.112 -2.636 1.00 0.00 H new ATOM 164 N SER A 12 -7.196 -4.820 -5.377 1.00 0.00 N ATOM 165 CA SER A 12 -8.215 -5.796 -5.749 1.00 0.00 C ATOM 166 C SER A 12 -7.863 -7.184 -5.224 1.00 0.00 C ATOM 167 O SER A 12 -8.744 -7.963 -4.862 1.00 0.00 O ATOM 168 CB SER A 12 -8.378 -5.839 -7.269 1.00 0.00 C ATOM 169 OG SER A 12 -9.723 -6.103 -7.630 1.00 0.00 O ATOM 0 H SER A 12 -6.694 -4.413 -6.167 1.00 0.00 H new ATOM 0 HA SER A 12 -9.157 -5.487 -5.297 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.063 -4.888 -7.699 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.728 -6.609 -7.686 1.00 0.00 H new ATOM 0 HG SER A 12 -9.802 -6.124 -8.607 1.00 0.00 H new ATOM 175 N THR A 13 -6.570 -7.488 -5.188 1.00 0.00 N ATOM 176 CA THR A 13 -6.103 -8.784 -4.710 1.00 0.00 C ATOM 177 C THR A 13 -6.335 -8.929 -3.209 1.00 0.00 C ATOM 178 O THR A 13 -6.935 -9.902 -2.753 1.00 0.00 O ATOM 179 CB THR A 13 -4.619 -8.963 -5.027 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.378 -8.795 -6.412 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.081 -10.321 -4.630 1.00 0.00 C ATOM 0 H THR A 13 -5.827 -6.855 -5.484 1.00 0.00 H new ATOM 0 HA THR A 13 -6.674 -9.558 -5.223 1.00 0.00 H new ATOM 0 HB THR A 13 -4.105 -8.201 -4.441 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.422 -8.912 -6.594 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.022 -10.381 -4.883 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.206 -10.462 -3.556 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.626 -11.099 -5.164 1.00 0.00 H new ATOM 189 N CYS A 14 -5.852 -7.953 -2.446 1.00 0.00 N ATOM 190 CA CYS A 14 -6.000 -7.967 -0.999 1.00 0.00 C ATOM 191 C CYS A 14 -7.426 -7.611 -0.589 1.00 0.00 C ATOM 192 O CYS A 14 -7.904 -8.034 0.464 1.00 0.00 O ATOM 193 CB CYS A 14 -5.017 -6.983 -0.372 1.00 0.00 C ATOM 194 SG CYS A 14 -3.269 -7.475 -0.531 1.00 0.00 S ATOM 0 H CYS A 14 -5.353 -7.141 -2.810 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.786 -8.974 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.152 -6.006 -0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.257 -6.870 0.685 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.526 -6.412 -0.626 1.00 0.00 H new ATOM 199 N ASP A 15 -8.100 -6.827 -1.426 1.00 0.00 N ATOM 200 CA ASP A 15 -9.472 -6.407 -1.154 1.00 0.00 C ATOM 201 C ASP A 15 -9.507 -5.348 -0.055 1.00 0.00 C ATOM 202 O ASP A 15 -10.232 -5.483 0.931 1.00 0.00 O ATOM 203 CB ASP A 15 -10.335 -7.608 -0.755 1.00 0.00 C ATOM 204 CG ASP A 15 -11.792 -7.424 -1.132 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.069 -7.163 -2.322 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.656 -7.541 -0.238 1.00 0.00 O ATOM 0 H ASP A 15 -7.717 -6.469 -2.301 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.878 -5.972 -2.067 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.948 -8.506 -1.237 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.258 -7.766 0.321 1.00 0.00 H new ATOM 211 N ILE A 16 -8.718 -4.293 -0.234 1.00 0.00 N ATOM 212 CA ILE A 16 -8.658 -3.210 0.740 1.00 0.00 C ATOM 213 C ILE A 16 -8.379 -1.875 0.056 1.00 0.00 C ATOM 214 O ILE A 16 -7.940 -1.835 -1.094 1.00 0.00 O ATOM 215 CB ILE A 16 -7.570 -3.462 1.805 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.530 -4.942 2.193 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.818 -2.596 3.031 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.440 -5.276 3.189 1.00 0.00 C ATOM 0 H ILE A 16 -8.112 -4.166 -1.044 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.631 -3.174 1.230 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.603 -3.193 1.381 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.495 -5.225 2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.386 -5.541 1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.042 -2.785 3.773 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.797 -1.545 2.744 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.793 -2.837 3.455 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.471 -6.341 3.418 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.469 -5.024 2.763 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.595 -4.703 4.103 1.00 0.00 H new ATOM 230 N SER A 17 -8.635 -0.784 0.770 1.00 0.00 N ATOM 231 CA SER A 17 -8.412 0.553 0.231 1.00 0.00 C ATOM 232 C SER A 17 -7.510 1.367 1.154 1.00 0.00 C ATOM 233 O SER A 17 -7.376 1.059 2.338 1.00 0.00 O ATOM 234 CB SER A 17 -9.746 1.278 0.030 1.00 0.00 C ATOM 235 OG SER A 17 -10.836 0.471 0.443 1.00 0.00 O ATOM 0 H SER A 17 -8.997 -0.799 1.723 1.00 0.00 H new ATOM 0 HA SER A 17 -7.917 0.450 -0.734 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.745 2.210 0.596 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.864 1.543 -1.021 1.00 0.00 H new ATOM 0 HG SER A 17 -11.675 0.959 0.305 1.00 0.00 H new ATOM 241 N PHE A 18 -6.894 2.408 0.603 1.00 0.00 N ATOM 242 CA PHE A 18 -6.005 3.267 1.377 1.00 0.00 C ATOM 243 C PHE A 18 -6.309 4.739 1.120 1.00 0.00 C ATOM 244 O PHE A 18 -6.248 5.207 -0.017 1.00 0.00 O ATOM 245 CB PHE A 18 -4.546 2.967 1.031 1.00 0.00 C ATOM 246 CG PHE A 18 -4.196 1.508 1.110 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.624 0.737 2.179 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.442 0.909 0.115 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.304 -0.606 2.254 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.119 -0.434 0.184 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.551 -1.192 1.255 1.00 0.00 C ATOM 0 H PHE A 18 -6.994 2.677 -0.376 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.171 3.061 2.434 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.339 3.328 0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.899 3.524 1.708 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.214 1.190 2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.102 1.497 -0.725 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.642 -1.196 3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.530 -0.889 -0.598 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.300 -2.241 1.311 1.00 0.00 H new ATOM 261 N ASN A 19 -6.636 5.466 2.184 1.00 0.00 N ATOM 262 CA ASN A 19 -6.950 6.886 2.072 1.00 0.00 C ATOM 263 C ASN A 19 -5.781 7.661 1.471 1.00 0.00 C ATOM 264 O ASN A 19 -5.976 8.634 0.744 1.00 0.00 O ATOM 265 CB ASN A 19 -7.305 7.460 3.445 1.00 0.00 C ATOM 266 CG ASN A 19 -8.211 8.673 3.348 1.00 0.00 C ATOM 267 OD1 ASN A 19 -7.887 9.747 3.857 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.353 8.508 2.691 1.00 0.00 N ATOM 0 H ASN A 19 -6.690 5.095 3.133 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.808 6.990 1.408 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.795 6.691 4.042 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.389 7.735 3.969 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.002 9.289 2.592 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.581 7.601 2.285 1.00 0.00 H new ATOM 275 N TYR A 20 -4.564 7.223 1.782 1.00 0.00 N ATOM 276 CA TYR A 20 -3.364 7.877 1.274 1.00 0.00 C ATOM 277 C TYR A 20 -2.782 7.106 0.093 1.00 0.00 C ATOM 278 O TYR A 20 -2.521 5.907 0.189 1.00 0.00 O ATOM 279 CB TYR A 20 -2.317 8.000 2.381 1.00 0.00 C ATOM 280 CG TYR A 20 -2.871 8.545 3.679 1.00 0.00 C ATOM 281 CD1 TYR A 20 -2.887 9.911 3.930 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.376 7.693 4.653 1.00 0.00 C ATOM 283 CE1 TYR A 20 -3.392 10.413 5.115 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.882 8.187 5.840 1.00 0.00 C ATOM 285 CZ TYR A 20 -3.887 9.548 6.066 1.00 0.00 C ATOM 286 OH TYR A 20 -4.391 10.043 7.247 1.00 0.00 O ATOM 0 H TYR A 20 -4.384 6.419 2.383 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.642 8.874 0.933 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.879 7.019 2.566 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.512 8.650 2.038 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.499 10.592 3.187 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.373 6.627 4.480 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.398 11.478 5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.272 7.511 6.587 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.700 9.301 7.807 1.00 0.00 H new ATOM 296 N VAL A 21 -2.580 7.805 -1.021 1.00 0.00 N ATOM 297 CA VAL A 21 -2.026 7.187 -2.219 1.00 0.00 C ATOM 298 C VAL A 21 -0.654 6.584 -1.939 1.00 0.00 C ATOM 299 O VAL A 21 -0.317 5.518 -2.452 1.00 0.00 O ATOM 300 CB VAL A 21 -1.905 8.200 -3.371 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.516 7.499 -4.663 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.206 8.969 -3.545 1.00 0.00 C ATOM 0 H VAL A 21 -2.792 8.798 -1.118 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.715 6.396 -2.515 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.118 8.912 -3.121 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.436 8.233 -5.465 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.556 6.999 -4.531 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.277 6.762 -4.920 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.101 9.681 -4.364 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.013 8.272 -3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.437 9.506 -2.625 1.00 0.00 H new ATOM 312 N LYS A 22 0.132 7.275 -1.118 1.00 0.00 N ATOM 313 CA LYS A 22 1.468 6.804 -0.764 1.00 0.00 C ATOM 314 C LYS A 22 1.407 5.393 -0.189 1.00 0.00 C ATOM 315 O LYS A 22 2.334 4.601 -0.355 1.00 0.00 O ATOM 316 CB LYS A 22 2.117 7.754 0.244 1.00 0.00 C ATOM 317 CG LYS A 22 2.300 9.168 -0.283 1.00 0.00 C ATOM 318 CD LYS A 22 2.115 10.200 0.817 1.00 0.00 C ATOM 319 CE LYS A 22 0.660 10.301 1.246 1.00 0.00 C ATOM 320 NZ LYS A 22 0.361 11.609 1.891 1.00 0.00 N ATOM 0 H LYS A 22 -0.132 8.161 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 22 2.074 6.783 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.505 7.788 1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.089 7.354 0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.295 9.270 -0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.584 9.355 -1.083 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.731 9.933 1.676 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.461 11.173 0.467 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.015 10.169 0.377 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.429 9.493 1.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.641 11.638 2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.958 11.724 2.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.557 12.380 1.220 1.00 0.00 H new ATOM 334 N THR A 23 0.303 5.087 0.484 1.00 0.00 N ATOM 335 CA THR A 23 0.111 3.772 1.081 1.00 0.00 C ATOM 336 C THR A 23 0.011 2.703 0.001 1.00 0.00 C ATOM 337 O THR A 23 0.683 1.673 0.066 1.00 0.00 O ATOM 338 CB THR A 23 -1.153 3.761 1.937 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.195 4.894 2.786 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.280 2.529 2.805 1.00 0.00 C ATOM 0 H THR A 23 -0.473 5.733 0.629 1.00 0.00 H new ATOM 0 HA THR A 23 0.972 3.553 1.712 1.00 0.00 H new ATOM 0 HB THR A 23 -1.980 3.770 1.227 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.013 4.869 3.325 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.200 2.587 3.386 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.305 1.640 2.174 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.427 2.471 3.481 1.00 0.00 H new ATOM 348 N TYR A 24 -0.833 2.955 -0.996 1.00 0.00 N ATOM 349 CA TYR A 24 -1.021 2.016 -2.094 1.00 0.00 C ATOM 350 C TYR A 24 0.297 1.762 -2.810 1.00 0.00 C ATOM 351 O TYR A 24 0.554 0.657 -3.289 1.00 0.00 O ATOM 352 CB TYR A 24 -2.058 2.553 -3.081 1.00 0.00 C ATOM 353 CG TYR A 24 -2.718 1.478 -3.915 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.220 0.324 -3.326 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.840 1.618 -5.292 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.823 -0.660 -4.086 1.00 0.00 C ATOM 357 CE2 TYR A 24 -3.443 0.638 -6.058 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.932 -0.498 -5.450 1.00 0.00 C ATOM 359 OH TYR A 24 -4.534 -1.476 -6.210 1.00 0.00 O ATOM 0 H TYR A 24 -1.397 3.802 -1.065 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.382 1.074 -1.682 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.826 3.094 -2.529 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.577 3.271 -3.745 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.138 0.194 -2.257 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.458 2.507 -5.772 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.207 -1.552 -3.613 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.530 0.762 -7.127 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.480 -1.254 -6.340 1.00 0.00 H new ATOM 369 N LEU A 25 1.135 2.789 -2.868 1.00 0.00 N ATOM 370 CA LEU A 25 2.434 2.673 -3.514 1.00 0.00 C ATOM 371 C LEU A 25 3.341 1.761 -2.703 1.00 0.00 C ATOM 372 O LEU A 25 3.823 0.742 -3.197 1.00 0.00 O ATOM 373 CB LEU A 25 3.081 4.052 -3.673 1.00 0.00 C ATOM 374 CG LEU A 25 4.024 4.191 -4.869 1.00 0.00 C ATOM 375 CD1 LEU A 25 4.117 5.645 -5.306 1.00 0.00 C ATOM 376 CD2 LEU A 25 5.402 3.646 -4.527 1.00 0.00 C ATOM 0 H LEU A 25 0.938 3.710 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 25 2.291 2.242 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.292 4.798 -3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.636 4.283 -2.764 1.00 0.00 H new ATOM 0 HG LEU A 25 3.621 3.608 -5.697 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.792 5.726 -6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.128 6.003 -5.591 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.498 6.249 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.060 3.753 -5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.814 4.202 -3.685 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.321 2.592 -4.261 1.00 0.00 H new ATOM 388 N ALA A 26 3.558 2.131 -1.450 1.00 0.00 N ATOM 389 CA ALA A 26 4.393 1.348 -0.556 1.00 0.00 C ATOM 390 C ALA A 26 3.791 -0.034 -0.320 1.00 0.00 C ATOM 391 O ALA A 26 4.482 -0.959 0.107 1.00 0.00 O ATOM 392 CB ALA A 26 4.585 2.077 0.765 1.00 0.00 C ATOM 0 H ALA A 26 3.165 2.973 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 26 5.367 1.218 -1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.213 1.477 1.424 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.065 3.039 0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.615 2.238 1.236 1.00 0.00 H new ATOM 398 N HIS A 27 2.497 -0.168 -0.603 1.00 0.00 N ATOM 399 CA HIS A 27 1.802 -1.436 -0.425 1.00 0.00 C ATOM 400 C HIS A 27 2.259 -2.452 -1.464 1.00 0.00 C ATOM 401 O HIS A 27 2.729 -3.536 -1.120 1.00 0.00 O ATOM 402 CB HIS A 27 0.288 -1.225 -0.523 1.00 0.00 C ATOM 403 CG HIS A 27 -0.507 -2.492 -0.426 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.079 -2.952 0.740 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.823 -3.400 -1.383 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.709 -4.102 0.462 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.584 -4.417 -0.814 1.00 0.00 N ATOM 0 H HIS A 27 1.910 0.588 -0.957 1.00 0.00 H new ATOM 0 HA HIS A 27 2.043 -1.825 0.564 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.027 -0.548 0.271 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.059 -0.735 -1.470 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.032 -2.498 1.652 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.531 -3.343 -2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.248 -4.694 1.187 1.00 0.00 H new ATOM 415 N LYS A 28 2.124 -2.094 -2.736 1.00 0.00 N ATOM 416 CA LYS A 28 2.530 -2.980 -3.820 1.00 0.00 C ATOM 417 C LYS A 28 4.047 -3.153 -3.846 1.00 0.00 C ATOM 418 O LYS A 28 4.565 -4.059 -4.500 1.00 0.00 O ATOM 419 CB LYS A 28 2.043 -2.435 -5.164 1.00 0.00 C ATOM 420 CG LYS A 28 0.636 -2.882 -5.528 1.00 0.00 C ATOM 421 CD LYS A 28 0.631 -4.284 -6.112 1.00 0.00 C ATOM 422 CE LYS A 28 -0.708 -4.972 -5.903 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.626 -4.763 -7.056 1.00 0.00 N ATOM 0 H LYS A 28 1.738 -1.200 -3.041 1.00 0.00 H new ATOM 0 HA LYS A 28 2.075 -3.955 -3.646 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.074 -1.346 -5.138 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.731 -2.754 -5.947 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.003 -2.854 -4.641 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.207 -2.185 -6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.853 -4.236 -7.178 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.421 -4.875 -5.648 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.548 -6.040 -5.755 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.174 -4.591 -4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.528 -5.248 -6.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.799 -3.745 -7.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.193 -5.150 -7.919 1.00 0.00 H new ATOM 437 N GLN A 29 4.755 -2.280 -3.134 1.00 0.00 N ATOM 438 CA GLN A 29 6.209 -2.341 -3.080 1.00 0.00 C ATOM 439 C GLN A 29 6.678 -3.585 -2.333 1.00 0.00 C ATOM 440 O GLN A 29 7.316 -4.464 -2.911 1.00 0.00 O ATOM 441 CB GLN A 29 6.767 -1.087 -2.403 1.00 0.00 C ATOM 442 CG GLN A 29 7.033 0.057 -3.368 1.00 0.00 C ATOM 443 CD GLN A 29 7.970 -0.336 -4.494 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.401 -0.770 -5.613 1.00 0.00 O flip ATOM 445 NE2 GLN A 29 9.190 -0.251 -4.359 1.00 0.00 N flip ATOM 0 H GLN A 29 4.344 -1.523 -2.588 1.00 0.00 H new ATOM 0 HA GLN A 29 6.582 -2.393 -4.103 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.064 -0.752 -1.640 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.695 -1.343 -1.891 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.088 0.399 -3.789 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.461 0.897 -2.821 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.584 0.088 -3.481 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.808 -0.519 -5.125 1.00 0.00 H new ATOM 454 N PHE A 30 6.366 -3.651 -1.041 1.00 0.00 N ATOM 455 CA PHE A 30 6.769 -4.789 -0.220 1.00 0.00 C ATOM 456 C PHE A 30 5.745 -5.096 0.872 1.00 0.00 C ATOM 457 O PHE A 30 6.048 -5.807 1.830 1.00 0.00 O ATOM 458 CB PHE A 30 8.125 -4.520 0.426 1.00 0.00 C ATOM 459 CG PHE A 30 8.401 -3.064 0.686 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.651 -2.359 1.614 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.409 -2.403 0.003 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.901 -1.021 1.855 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.664 -1.066 0.241 1.00 0.00 C ATOM 464 CZ PHE A 30 8.909 -0.374 1.168 1.00 0.00 C ATOM 0 H PHE A 30 5.838 -2.934 -0.543 1.00 0.00 H new ATOM 0 HA PHE A 30 6.835 -5.654 -0.880 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.181 -5.064 1.369 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.908 -4.918 -0.219 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.862 -2.861 2.155 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.002 -2.939 -0.723 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.309 -0.482 2.580 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.453 -0.562 -0.297 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.107 0.671 1.355 1.00 0.00 H new ATOM 474 N TYR A 31 4.539 -4.563 0.729 1.00 0.00 N ATOM 475 CA TYR A 31 3.487 -4.794 1.714 1.00 0.00 C ATOM 476 C TYR A 31 2.393 -5.700 1.153 1.00 0.00 C ATOM 477 O TYR A 31 1.549 -6.200 1.898 1.00 0.00 O ATOM 478 CB TYR A 31 2.884 -3.461 2.167 1.00 0.00 C ATOM 479 CG TYR A 31 2.815 -3.309 3.669 1.00 0.00 C ATOM 480 CD1 TYR A 31 1.743 -3.820 4.390 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.822 -2.654 4.368 1.00 0.00 C ATOM 482 CE1 TYR A 31 1.675 -3.682 5.763 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.762 -2.512 5.741 1.00 0.00 C ATOM 484 CZ TYR A 31 2.687 -3.027 6.434 1.00 0.00 C ATOM 485 OH TYR A 31 2.624 -2.888 7.801 1.00 0.00 O ATOM 0 H TYR A 31 4.264 -3.971 -0.055 1.00 0.00 H new ATOM 0 HA TYR A 31 3.935 -5.295 2.572 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.476 -2.645 1.754 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.880 -3.367 1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.949 -4.334 3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.666 -2.249 3.829 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.834 -4.085 6.308 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.553 -2.000 6.269 1.00 0.00 H new ATOM 0 HH TYR A 31 3.415 -2.404 8.117 1.00 0.00 H new ATOM 495 N CYS A 32 2.410 -5.908 -0.160 1.00 0.00 N ATOM 496 CA CYS A 32 1.419 -6.753 -0.811 1.00 0.00 C ATOM 497 C CYS A 32 1.940 -8.177 -0.975 1.00 0.00 C ATOM 498 O CYS A 32 3.120 -8.389 -1.254 1.00 0.00 O ATOM 499 CB CYS A 32 1.048 -6.172 -2.175 1.00 0.00 C ATOM 500 SG CYS A 32 -0.426 -6.931 -2.930 1.00 0.00 S ATOM 0 H CYS A 32 3.100 -5.502 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 32 0.530 -6.784 -0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.877 -5.101 -2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.893 -6.294 -2.852 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.341 -7.100 -2.022 1.00 0.00 H new