USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -176:sc= -0.795 USER MOD Set 2.2: A 18 CYS SG : rot -114:sc= -1.13 USER MOD Set 2.3: A 31 HIS : no HE2:sc= 0.444 K(o=-14,f=-16) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -12.2! C(o=-14!,f=-14!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.694 USER MOD Single : A 14 ASN : amide:sc= -0.45 K(o=-0.45,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0899 USER MOD Single : A 27 CYS SG : rot 173:sc= -4.95! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc=-0.000151 X(o=-0.00015,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.009 -8.122 3.768 1.00 0.00 N ATOM 103 CA LYS A 11 -6.257 -6.693 3.625 1.00 0.00 C ATOM 104 C LYS A 11 -6.706 -6.358 2.206 1.00 0.00 C ATOM 105 O LYS A 11 -6.247 -6.950 1.229 1.00 0.00 O ATOM 106 CB LYS A 11 -4.997 -5.898 3.974 1.00 0.00 C ATOM 107 CG LYS A 11 -4.903 -5.520 5.442 1.00 0.00 C ATOM 108 CD LYS A 11 -3.463 -5.285 5.866 1.00 0.00 C ATOM 109 CE LYS A 11 -2.803 -6.572 6.336 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.619 -6.305 7.199 1.00 0.00 N ATOM 0 HA LYS A 11 -7.055 -6.417 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.120 -6.485 3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.972 -4.990 3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.489 -4.619 5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.338 -6.312 6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.900 -4.870 5.030 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.434 -4.547 6.667 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.527 -7.171 6.888 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.497 -7.160 5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.197 -7.207 7.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.917 -5.755 6.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.915 -5.766 8.038 1.00 0.00 H new ATOM 124 N PRO A 12 -7.623 -5.386 2.088 1.00 0.00 N ATOM 125 CA PRO A 12 -8.151 -4.950 0.792 1.00 0.00 C ATOM 126 C PRO A 12 -7.111 -4.204 -0.037 1.00 0.00 C ATOM 127 O PRO A 12 -6.962 -4.453 -1.234 1.00 0.00 O ATOM 128 CB PRO A 12 -9.301 -4.014 1.175 1.00 0.00 C ATOM 129 CG PRO A 12 -8.945 -3.513 2.532 1.00 0.00 C ATOM 130 CD PRO A 12 -8.213 -4.638 3.210 1.00 0.00 C ATOM 0 HA PRO A 12 -8.457 -5.793 0.172 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.398 -3.194 0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.255 -4.542 1.185 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.319 -2.623 2.468 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.838 -3.235 3.092 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.448 -4.266 3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.888 -5.261 3.797 1.00 0.00 H new ATOM 138 N TYR A 13 -6.393 -3.290 0.606 1.00 0.00 N ATOM 139 CA TYR A 13 -5.368 -2.507 -0.072 1.00 0.00 C ATOM 140 C TYR A 13 -4.037 -3.252 -0.093 1.00 0.00 C ATOM 141 O TYR A 13 -3.633 -3.850 0.903 1.00 0.00 O ATOM 142 CB TYR A 13 -5.195 -1.151 0.614 1.00 0.00 C ATOM 143 CG TYR A 13 -6.498 -0.421 0.850 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.014 0.446 -0.105 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.213 -0.599 2.028 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.204 1.116 0.107 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.404 0.066 2.248 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.895 0.922 1.285 1.00 0.00 C ATOM 149 OH TYR A 13 -10.081 1.586 1.499 1.00 0.00 O ATOM 0 H TYR A 13 -6.502 -3.073 1.597 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.691 -2.348 -1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.693 -1.298 1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.543 -0.525 0.004 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.476 0.599 -1.029 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.831 -1.269 2.785 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.591 1.788 -0.645 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.947 -0.084 3.169 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.441 1.338 2.376 1.00 0.00 H new ATOM 159 N ASN A 14 -3.361 -3.211 -1.237 1.00 0.00 N ATOM 160 CA ASN A 14 -2.075 -3.882 -1.389 1.00 0.00 C ATOM 161 C ASN A 14 -1.129 -3.056 -2.255 1.00 0.00 C ATOM 162 O ASN A 14 -1.387 -2.834 -3.438 1.00 0.00 O ATOM 163 CB ASN A 14 -2.270 -5.269 -2.007 1.00 0.00 C ATOM 164 CG ASN A 14 -3.380 -6.051 -1.332 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.560 -5.849 -1.618 1.00 0.00 O ATOM 166 ND2 ASN A 14 -3.005 -6.950 -0.429 1.00 0.00 N ATOM 0 H ASN A 14 -3.682 -2.721 -2.072 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.631 -3.991 -0.399 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.497 -5.163 -3.068 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.338 -5.830 -1.935 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.707 -7.506 0.059 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.015 -7.084 -0.223 1.00 0.00 H new ATOM 173 N CYS A 15 -0.033 -2.603 -1.657 1.00 0.00 N ATOM 174 CA CYS A 15 0.953 -1.801 -2.372 1.00 0.00 C ATOM 175 C CYS A 15 1.738 -2.658 -3.361 1.00 0.00 C ATOM 176 O CYS A 15 2.431 -3.598 -2.971 1.00 0.00 O ATOM 177 CB CYS A 15 1.913 -1.135 -1.384 1.00 0.00 C ATOM 178 SG CYS A 15 3.028 0.090 -2.143 1.00 0.00 S ATOM 0 H CYS A 15 0.195 -2.778 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 15 0.422 -1.029 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.332 -0.646 -0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.513 -1.906 -0.900 1.00 0.00 H new ATOM 0 HG CYS A 15 3.859 0.534 -1.247 1.00 0.00 H new ATOM 183 N LYS A 16 1.624 -2.327 -4.643 1.00 0.00 N ATOM 184 CA LYS A 16 2.323 -3.064 -5.689 1.00 0.00 C ATOM 185 C LYS A 16 3.787 -2.645 -5.764 1.00 0.00 C ATOM 186 O LYS A 16 4.655 -3.448 -6.105 1.00 0.00 O ATOM 187 CB LYS A 16 1.646 -2.836 -7.042 1.00 0.00 C ATOM 188 CG LYS A 16 0.554 -3.845 -7.354 1.00 0.00 C ATOM 189 CD LYS A 16 0.331 -3.980 -8.851 1.00 0.00 C ATOM 190 CE LYS A 16 -0.555 -2.865 -9.385 1.00 0.00 C ATOM 191 NZ LYS A 16 -0.761 -2.977 -10.856 1.00 0.00 N ATOM 0 H LYS A 16 1.054 -1.553 -4.983 1.00 0.00 H new ATOM 0 HA LYS A 16 2.279 -4.125 -5.442 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.219 -1.833 -7.061 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.401 -2.875 -7.828 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.824 -4.815 -6.936 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.375 -3.538 -6.873 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.291 -3.961 -9.366 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.127 -4.945 -9.066 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.520 -2.895 -8.880 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.104 -1.900 -9.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.370 -2.199 -11.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.158 -2.923 -11.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.215 -3.887 -11.075 1.00 0.00 H new ATOM 205 N GLU A 17 4.054 -1.383 -5.442 1.00 0.00 N ATOM 206 CA GLU A 17 5.415 -0.859 -5.473 1.00 0.00 C ATOM 207 C GLU A 17 6.377 -1.799 -4.753 1.00 0.00 C ATOM 208 O GLU A 17 7.273 -2.379 -5.368 1.00 0.00 O ATOM 209 CB GLU A 17 5.465 0.529 -4.831 1.00 0.00 C ATOM 210 CG GLU A 17 4.946 1.636 -5.733 1.00 0.00 C ATOM 211 CD GLU A 17 3.499 1.430 -6.137 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.612 1.593 -5.273 1.00 0.00 O ATOM 213 OE2 GLU A 17 3.254 1.105 -7.318 1.00 0.00 O ATOM 0 H GLU A 17 3.347 -0.705 -5.157 1.00 0.00 H new ATOM 0 HA GLU A 17 5.723 -0.781 -6.516 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.879 0.516 -3.912 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.494 0.753 -4.550 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.043 2.593 -5.220 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.565 1.690 -6.629 1.00 0.00 H new ATOM 220 N CYS A 18 6.185 -1.946 -3.446 1.00 0.00 N ATOM 221 CA CYS A 18 7.035 -2.814 -2.641 1.00 0.00 C ATOM 222 C CYS A 18 6.386 -4.181 -2.446 1.00 0.00 C ATOM 223 O CYS A 18 7.049 -5.214 -2.533 1.00 0.00 O ATOM 224 CB CYS A 18 7.314 -2.171 -1.281 1.00 0.00 C ATOM 225 SG CYS A 18 5.816 -1.800 -0.313 1.00 0.00 S ATOM 0 H CYS A 18 5.448 -1.475 -2.922 1.00 0.00 H new ATOM 0 HA CYS A 18 7.978 -2.951 -3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.953 -2.836 -0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.872 -1.247 -1.435 1.00 0.00 H new ATOM 0 HG CYS A 18 5.693 -0.513 -0.180 1.00 0.00 H new ATOM 230 N GLY A 19 5.083 -4.179 -2.180 1.00 0.00 N ATOM 231 CA GLY A 19 4.365 -5.424 -1.977 1.00 0.00 C ATOM 232 C GLY A 19 3.807 -5.549 -0.573 1.00 0.00 C ATOM 233 O GLY A 19 3.675 -6.654 -0.045 1.00 0.00 O ATOM 0 H GLY A 19 4.512 -3.337 -2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.549 -5.491 -2.696 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.034 -6.262 -2.175 1.00 0.00 H new ATOM 237 N LYS A 20 3.480 -4.414 0.035 1.00 0.00 N ATOM 238 CA LYS A 20 2.933 -4.400 1.386 1.00 0.00 C ATOM 239 C LYS A 20 1.408 -4.430 1.357 1.00 0.00 C ATOM 240 O LYS A 20 0.801 -4.549 0.293 1.00 0.00 O ATOM 241 CB LYS A 20 3.415 -3.158 2.140 1.00 0.00 C ATOM 242 CG LYS A 20 4.856 -3.252 2.608 1.00 0.00 C ATOM 243 CD LYS A 20 5.377 -1.906 3.083 1.00 0.00 C ATOM 244 CE LYS A 20 6.826 -1.998 3.538 1.00 0.00 C ATOM 245 NZ LYS A 20 6.934 -2.365 4.977 1.00 0.00 N ATOM 0 H LYS A 20 3.584 -3.491 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 20 3.286 -5.292 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.308 -2.287 1.494 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.771 -2.995 3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.930 -3.978 3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.481 -3.618 1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.293 -1.177 2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.759 -1.545 3.905 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.350 -2.739 2.934 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.321 -1.042 3.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.937 -2.417 5.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.456 -1.645 5.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.484 -3.290 5.134 1.00 0.00 H new ATOM 259 N SER A 21 0.796 -4.320 2.531 1.00 0.00 N ATOM 260 CA SER A 21 -0.658 -4.337 2.640 1.00 0.00 C ATOM 261 C SER A 21 -1.125 -3.486 3.817 1.00 0.00 C ATOM 262 O SER A 21 -0.437 -3.378 4.832 1.00 0.00 O ATOM 263 CB SER A 21 -1.162 -5.772 2.803 1.00 0.00 C ATOM 264 OG SER A 21 -0.343 -6.501 3.701 1.00 0.00 O ATOM 0 H SER A 21 1.284 -4.218 3.421 1.00 0.00 H new ATOM 0 HA SER A 21 -1.071 -3.916 1.723 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.189 -5.761 3.169 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.175 -6.269 1.833 1.00 0.00 H new ATOM 0 HG SER A 21 -0.687 -7.414 3.789 1.00 0.00 H new ATOM 270 N PHE A 22 -2.300 -2.882 3.673 1.00 0.00 N ATOM 271 CA PHE A 22 -2.861 -2.039 4.722 1.00 0.00 C ATOM 272 C PHE A 22 -4.357 -2.293 4.883 1.00 0.00 C ATOM 273 O PHE A 22 -4.997 -2.872 4.006 1.00 0.00 O ATOM 274 CB PHE A 22 -2.613 -0.563 4.406 1.00 0.00 C ATOM 275 CG PHE A 22 -1.171 -0.240 4.140 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.596 -0.537 2.915 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.390 0.361 5.114 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.732 -0.242 2.667 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.938 0.658 4.872 1.00 0.00 C ATOM 280 CZ PHE A 22 1.499 0.358 3.647 1.00 0.00 C ATOM 0 H PHE A 22 -2.882 -2.961 2.839 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.366 -2.291 5.660 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.206 -0.282 3.536 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.964 0.043 5.241 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.192 -1.004 2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.824 0.600 6.074 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.169 -0.480 1.709 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.536 1.124 5.641 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.536 0.592 3.455 1.00 0.00 H new ATOM 290 N ARG A 23 -4.907 -1.855 6.011 1.00 0.00 N ATOM 291 CA ARG A 23 -6.327 -2.036 6.289 1.00 0.00 C ATOM 292 C ARG A 23 -7.153 -0.931 5.638 1.00 0.00 C ATOM 293 O ARG A 23 -8.053 -1.201 4.843 1.00 0.00 O ATOM 294 CB ARG A 23 -6.575 -2.052 7.798 1.00 0.00 C ATOM 295 CG ARG A 23 -6.157 -3.349 8.471 1.00 0.00 C ATOM 296 CD ARG A 23 -6.113 -3.203 9.984 1.00 0.00 C ATOM 297 NE ARG A 23 -5.332 -4.264 10.614 1.00 0.00 N ATOM 298 CZ ARG A 23 -4.794 -4.161 11.825 1.00 0.00 C ATOM 299 NH1 ARG A 23 -4.953 -3.051 12.532 1.00 0.00 N ATOM 300 NH2 ARG A 23 -4.097 -5.170 12.330 1.00 0.00 N ATOM 0 H ARG A 23 -4.391 -1.373 6.747 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.635 -2.993 5.867 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.033 -1.224 8.255 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.635 -1.881 7.985 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.855 -4.142 8.201 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.176 -3.650 8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.684 -2.235 10.242 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.129 -3.217 10.379 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.192 -5.132 10.096 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.489 -2.273 12.147 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.539 -2.974 13.461 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.973 -6.026 11.789 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.684 -5.090 13.259 1.00 0.00 H new ATOM 314 N TRP A 24 -6.842 0.314 5.982 1.00 0.00 N ATOM 315 CA TRP A 24 -7.556 1.460 5.431 1.00 0.00 C ATOM 316 C TRP A 24 -6.918 1.924 4.127 1.00 0.00 C ATOM 317 O TRP A 24 -5.972 1.309 3.635 1.00 0.00 O ATOM 318 CB TRP A 24 -7.573 2.609 6.441 1.00 0.00 C ATOM 319 CG TRP A 24 -8.557 2.407 7.554 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.276 2.292 8.885 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.979 2.294 7.430 1.00 0.00 C ATOM 322 NE1 TRP A 24 -9.438 2.115 9.597 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.497 2.113 8.728 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.865 2.330 6.350 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.860 1.968 8.971 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.218 2.185 6.594 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.705 2.007 7.896 1.00 0.00 C ATOM 0 H TRP A 24 -6.101 0.555 6.640 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.581 1.152 5.223 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.575 2.726 6.864 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.809 3.537 5.921 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.286 2.334 9.315 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.502 2.003 10.609 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.499 2.469 5.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.237 1.830 9.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.912 2.209 5.767 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.768 1.899 8.054 1.00 0.00 H new ATOM 338 N ALA A 25 -7.441 3.011 3.570 1.00 0.00 N ATOM 339 CA ALA A 25 -6.921 3.558 2.323 1.00 0.00 C ATOM 340 C ALA A 25 -5.850 4.610 2.590 1.00 0.00 C ATOM 341 O ALA A 25 -4.678 4.412 2.268 1.00 0.00 O ATOM 342 CB ALA A 25 -8.051 4.150 1.494 1.00 0.00 C ATOM 0 H ALA A 25 -8.226 3.531 3.963 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.462 2.744 1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.648 4.555 0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.780 3.373 1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.536 4.947 2.057 1.00 0.00 H new ATOM 348 N SER A 26 -6.259 5.729 3.179 1.00 0.00 N ATOM 349 CA SER A 26 -5.335 6.814 3.485 1.00 0.00 C ATOM 350 C SER A 26 -3.966 6.268 3.878 1.00 0.00 C ATOM 351 O SER A 26 -2.945 6.648 3.304 1.00 0.00 O ATOM 352 CB SER A 26 -5.893 7.685 4.612 1.00 0.00 C ATOM 353 OG SER A 26 -6.192 6.906 5.757 1.00 0.00 O ATOM 0 H SER A 26 -7.225 5.908 3.454 1.00 0.00 H new ATOM 0 HA SER A 26 -5.219 7.423 2.588 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.169 8.457 4.872 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.793 8.195 4.270 1.00 0.00 H new ATOM 0 HG SER A 26 -6.545 7.486 6.464 1.00 0.00 H new ATOM 359 N CYS A 27 -3.954 5.374 4.861 1.00 0.00 N ATOM 360 CA CYS A 27 -2.710 4.775 5.333 1.00 0.00 C ATOM 361 C CYS A 27 -1.827 4.360 4.161 1.00 0.00 C ATOM 362 O CYS A 27 -0.631 4.651 4.138 1.00 0.00 O ATOM 363 CB CYS A 27 -3.008 3.563 6.217 1.00 0.00 C ATOM 364 SG CYS A 27 -4.246 2.436 5.533 1.00 0.00 S ATOM 0 H CYS A 27 -4.790 5.048 5.346 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.175 5.522 5.920 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.083 3.011 6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.350 3.913 7.191 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.321 1.371 6.275 1.00 0.00 H new ATOM 370 N LEU A 28 -2.424 3.677 3.190 1.00 0.00 N ATOM 371 CA LEU A 28 -1.691 3.220 2.015 1.00 0.00 C ATOM 372 C LEU A 28 -1.202 4.402 1.184 1.00 0.00 C ATOM 373 O LEU A 28 -0.046 4.442 0.761 1.00 0.00 O ATOM 374 CB LEU A 28 -2.576 2.312 1.159 1.00 0.00 C ATOM 375 CG LEU A 28 -2.112 2.086 -0.281 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.697 1.530 -0.305 1.00 0.00 C ATOM 377 CD2 LEU A 28 -3.067 1.150 -1.008 1.00 0.00 C ATOM 0 H LEU A 28 -3.413 3.428 3.193 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.823 2.655 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.651 1.343 1.652 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.580 2.736 1.134 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.112 3.046 -0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.384 1.376 -1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.021 2.236 0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.670 0.580 0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.722 1.000 -2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.099 0.190 -0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.065 1.588 -1.022 1.00 0.00 H new ATOM 389 N LEU A 29 -2.089 5.365 0.955 1.00 0.00 N ATOM 390 CA LEU A 29 -1.748 6.550 0.177 1.00 0.00 C ATOM 391 C LEU A 29 -0.520 7.247 0.756 1.00 0.00 C ATOM 392 O LEU A 29 0.390 7.635 0.023 1.00 0.00 O ATOM 393 CB LEU A 29 -2.930 7.520 0.143 1.00 0.00 C ATOM 394 CG LEU A 29 -2.607 8.959 -0.260 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.121 9.014 -1.700 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.824 9.852 -0.071 1.00 0.00 C ATOM 0 H LEU A 29 -3.050 5.348 1.297 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.517 6.232 -0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.675 7.129 -0.550 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.390 7.535 1.131 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.809 9.326 0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.896 10.046 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.221 8.408 -1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.897 8.628 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.575 10.872 -0.363 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.643 9.487 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.127 9.838 0.976 1.00 0.00 H new ATOM 408 N LYS A 30 -0.501 7.401 2.075 1.00 0.00 N ATOM 409 CA LYS A 30 0.615 8.047 2.755 1.00 0.00 C ATOM 410 C LYS A 30 1.908 7.267 2.539 1.00 0.00 C ATOM 411 O LYS A 30 2.969 7.852 2.318 1.00 0.00 O ATOM 412 CB LYS A 30 0.325 8.171 4.252 1.00 0.00 C ATOM 413 CG LYS A 30 -0.890 9.026 4.567 1.00 0.00 C ATOM 414 CD LYS A 30 -1.195 9.033 6.056 1.00 0.00 C ATOM 415 CE LYS A 30 -0.395 10.102 6.784 1.00 0.00 C ATOM 416 NZ LYS A 30 -1.007 11.451 6.636 1.00 0.00 N ATOM 0 H LYS A 30 -1.247 7.087 2.695 1.00 0.00 H new ATOM 0 HA LYS A 30 0.738 9.044 2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.176 7.175 4.668 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.197 8.597 4.749 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.717 10.046 4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.754 8.649 4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.260 9.207 6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.967 8.055 6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.328 9.848 7.842 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.623 10.121 6.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.432 12.151 7.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.048 11.705 5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.970 11.441 7.030 1.00 0.00 H new ATOM 430 N HIS A 31 1.813 5.943 2.605 1.00 0.00 N ATOM 431 CA HIS A 31 2.976 5.082 2.415 1.00 0.00 C ATOM 432 C HIS A 31 3.526 5.217 0.998 1.00 0.00 C ATOM 433 O HIS A 31 4.735 5.328 0.801 1.00 0.00 O ATOM 434 CB HIS A 31 2.609 3.625 2.695 1.00 0.00 C ATOM 435 CG HIS A 31 3.510 2.639 2.017 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.777 2.340 2.472 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.321 1.882 0.911 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.328 1.443 1.675 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.465 1.147 0.720 1.00 0.00 N ATOM 0 H HIS A 31 0.943 5.443 2.789 1.00 0.00 H new ATOM 0 HA HIS A 31 3.748 5.396 3.117 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.639 3.452 3.771 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.583 3.449 2.372 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.219 2.748 3.296 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.435 1.860 0.294 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.317 1.023 1.785 1.00 0.00 H new ATOM 447 N GLN A 32 2.629 5.207 0.017 1.00 0.00 N ATOM 448 CA GLN A 32 3.026 5.326 -1.381 1.00 0.00 C ATOM 449 C GLN A 32 4.085 6.410 -1.555 1.00 0.00 C ATOM 450 O GLN A 32 4.881 6.368 -2.494 1.00 0.00 O ATOM 451 CB GLN A 32 1.810 5.641 -2.253 1.00 0.00 C ATOM 452 CG GLN A 32 0.816 4.494 -2.348 1.00 0.00 C ATOM 453 CD GLN A 32 0.049 4.492 -3.655 1.00 0.00 C ATOM 454 OE1 GLN A 32 0.594 4.155 -4.707 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.223 4.869 -3.597 1.00 0.00 N ATOM 0 H GLN A 32 1.624 5.118 0.164 1.00 0.00 H new ATOM 0 HA GLN A 32 3.452 4.373 -1.694 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.303 6.518 -1.851 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.150 5.900 -3.256 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.347 3.548 -2.242 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.112 4.559 -1.518 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.634 5.140 -2.704 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.789 4.887 -4.446 1.00 0.00 H new ATOM 464 N ARG A 33 4.089 7.378 -0.646 1.00 0.00 N ATOM 465 CA ARG A 33 5.050 8.474 -0.700 1.00 0.00 C ATOM 466 C ARG A 33 6.458 7.950 -0.964 1.00 0.00 C ATOM 467 O ARG A 33 7.162 8.447 -1.843 1.00 0.00 O ATOM 468 CB ARG A 33 5.026 9.267 0.608 1.00 0.00 C ATOM 469 CG ARG A 33 3.865 10.242 0.709 1.00 0.00 C ATOM 470 CD ARG A 33 3.732 10.808 2.114 1.00 0.00 C ATOM 471 NE ARG A 33 2.950 12.041 2.136 1.00 0.00 N ATOM 472 CZ ARG A 33 2.299 12.479 3.208 1.00 0.00 C ATOM 473 NH1 ARG A 33 2.339 11.789 4.339 1.00 0.00 N ATOM 474 NH2 ARG A 33 1.609 13.611 3.150 1.00 0.00 N ATOM 0 H ARG A 33 3.438 7.427 0.137 1.00 0.00 H new ATOM 0 HA ARG A 33 4.766 9.132 -1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.978 8.570 1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.961 9.818 0.706 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.010 11.057 -0.000 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.940 9.738 0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.260 10.068 2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.724 11.001 2.523 1.00 0.00 H new ATOM 0 HE ARG A 33 2.901 12.596 1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.870 10.920 4.388 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.838 12.127 5.161 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.578 14.146 2.282 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.109 13.947 3.974 1.00 0.00 H new ATOM 488 N VAL A 34 6.863 6.943 -0.197 1.00 0.00 N ATOM 489 CA VAL A 34 8.186 6.350 -0.348 1.00 0.00 C ATOM 490 C VAL A 34 8.487 6.043 -1.811 1.00 0.00 C ATOM 491 O VAL A 34 9.632 6.140 -2.253 1.00 0.00 O ATOM 492 CB VAL A 34 8.319 5.055 0.475 1.00 0.00 C ATOM 493 CG1 VAL A 34 7.906 5.294 1.919 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.489 3.942 -0.148 1.00 0.00 C ATOM 0 H VAL A 34 6.293 6.521 0.536 1.00 0.00 H new ATOM 0 HA VAL A 34 8.904 7.082 0.022 1.00 0.00 H new ATOM 0 HB VAL A 34 9.364 4.746 0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.007 4.368 2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.546 6.059 2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.869 5.627 1.950 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.594 3.034 0.446 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.441 4.240 -0.173 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.837 3.754 -1.164 1.00 0.00 H new ATOM 504 N HIS A 35 7.452 5.674 -2.557 1.00 0.00 N ATOM 505 CA HIS A 35 7.605 5.354 -3.972 1.00 0.00 C ATOM 506 C HIS A 35 7.399 6.595 -4.835 1.00 0.00 C ATOM 507 O HIS A 35 7.016 6.495 -6.001 1.00 0.00 O ATOM 508 CB HIS A 35 6.614 4.264 -4.380 1.00 0.00 C ATOM 509 CG HIS A 35 6.701 3.028 -3.538 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.867 2.309 -3.377 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.760 2.386 -2.807 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.638 1.277 -2.584 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.368 1.301 -2.225 1.00 0.00 N ATOM 0 H HIS A 35 6.498 5.589 -2.206 1.00 0.00 H new ATOM 0 HA HIS A 35 8.620 4.989 -4.129 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.602 4.664 -4.320 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.790 3.997 -5.422 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.765 2.538 -3.803 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.724 2.673 -2.701 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.366 0.539 -2.281 1.00 0.00 H new