USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 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 12 CYS SG : rot 139:sc= 2.04 USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= 1.17 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.663 K(o=4.1,f=-2.6) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.187 K(o=4.1,f=-2.4) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 112:sc= 0.207 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0807 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0248 X(o=-0.025,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 1.22 (180deg=1.12) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.748 5.577 1.291 1.00 0.00 N ATOM 126 CA ALA A 11 3.575 4.525 1.887 1.00 0.00 C ATOM 127 C ALA A 11 2.782 3.599 2.826 1.00 0.00 C ATOM 128 O ALA A 11 1.850 4.036 3.510 1.00 0.00 O ATOM 129 CB ALA A 11 4.744 5.189 2.627 1.00 0.00 C ATOM 0 HA ALA A 11 3.946 3.884 1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.372 4.421 3.078 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.335 5.774 1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.356 5.844 3.407 1.00 0.00 H new ATOM 135 N CYS A 12 3.194 2.331 2.885 1.00 0.00 N ATOM 136 CA CYS A 12 2.651 1.310 3.777 1.00 0.00 C ATOM 137 C CYS A 12 2.997 1.576 5.257 1.00 0.00 C ATOM 138 O CYS A 12 4.041 2.147 5.591 1.00 0.00 O ATOM 139 CB CYS A 12 3.150 -0.038 3.255 1.00 0.00 C ATOM 140 SG CYS A 12 2.458 -1.431 4.196 1.00 0.00 S ATOM 0 H CYS A 12 3.943 1.976 2.290 1.00 0.00 H new ATOM 0 HA CYS A 12 1.561 1.322 3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.881 -0.142 2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.238 -0.068 3.310 1.00 0.00 H new ATOM 0 HG CYS A 12 2.132 -2.388 3.378 1.00 0.00 H new ATOM 145 N ASP A 13 2.099 1.154 6.148 1.00 0.00 N ATOM 146 CA ASP A 13 2.257 1.236 7.606 1.00 0.00 C ATOM 147 C ASP A 13 2.925 -0.021 8.208 1.00 0.00 C ATOM 148 O ASP A 13 3.315 -0.021 9.379 1.00 0.00 O ATOM 149 CB ASP A 13 0.878 1.506 8.229 1.00 0.00 C ATOM 150 CG ASP A 13 0.962 1.896 9.717 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.601 2.928 10.037 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.349 1.207 10.568 1.00 0.00 O ATOM 0 H ASP A 13 1.213 0.732 5.869 1.00 0.00 H new ATOM 0 HA ASP A 13 2.935 2.057 7.840 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.384 2.305 7.676 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.257 0.616 8.126 1.00 0.00 H new ATOM 157 N TYR A 14 3.076 -1.089 7.411 1.00 0.00 N ATOM 158 CA TYR A 14 3.505 -2.422 7.859 1.00 0.00 C ATOM 159 C TYR A 14 4.822 -2.902 7.214 1.00 0.00 C ATOM 160 O TYR A 14 5.503 -3.756 7.790 1.00 0.00 O ATOM 161 CB TYR A 14 2.381 -3.428 7.567 1.00 0.00 C ATOM 162 CG TYR A 14 1.004 -3.053 8.090 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.624 -3.402 9.400 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.098 -2.366 7.255 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.658 -3.062 9.880 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.181 -2.022 7.732 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.564 -2.372 9.044 1.00 0.00 C ATOM 168 OH TYR A 14 -2.805 -2.038 9.496 1.00 0.00 O ATOM 0 H TYR A 14 2.898 -1.048 6.408 1.00 0.00 H new ATOM 0 HA TYR A 14 3.704 -2.353 8.928 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.314 -3.565 6.488 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.661 -4.391 7.994 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.316 -3.931 10.039 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.386 -2.103 6.248 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.947 -3.329 10.886 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.870 -1.490 7.093 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.294 -1.567 8.790 1.00 0.00 H new ATOM 178 N CYS A 15 5.186 -2.368 6.041 1.00 0.00 N ATOM 179 CA CYS A 15 6.414 -2.687 5.299 1.00 0.00 C ATOM 180 C CYS A 15 6.958 -1.471 4.511 1.00 0.00 C ATOM 181 O CYS A 15 6.427 -0.361 4.597 1.00 0.00 O ATOM 182 CB CYS A 15 6.161 -3.927 4.418 1.00 0.00 C ATOM 183 SG CYS A 15 5.088 -3.559 3.007 1.00 0.00 S ATOM 0 H CYS A 15 4.611 -1.674 5.563 1.00 0.00 H new ATOM 0 HA CYS A 15 7.208 -2.930 6.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.114 -4.314 4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.707 -4.713 5.022 1.00 0.00 H new ATOM 0 HG CYS A 15 4.115 -2.788 3.391 1.00 0.00 H new ATOM 188 N SER A 16 8.042 -1.671 3.758 1.00 0.00 N ATOM 189 CA SER A 16 8.755 -0.635 2.986 1.00 0.00 C ATOM 190 C SER A 16 8.199 -0.364 1.576 1.00 0.00 C ATOM 191 O SER A 16 8.887 0.177 0.705 1.00 0.00 O ATOM 192 CB SER A 16 10.263 -0.925 2.991 1.00 0.00 C ATOM 193 OG SER A 16 10.529 -2.214 2.451 1.00 0.00 O ATOM 0 H SER A 16 8.468 -2.593 3.662 1.00 0.00 H new ATOM 0 HA SER A 16 8.573 0.309 3.500 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.786 -0.166 2.409 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.646 -0.866 4.010 1.00 0.00 H new ATOM 0 HG SER A 16 11.495 -2.380 2.461 1.00 0.00 H new ATOM 199 N PHE A 17 6.933 -0.710 1.356 1.00 0.00 N ATOM 200 CA PHE A 17 6.192 -0.463 0.113 1.00 0.00 C ATOM 201 C PHE A 17 5.784 1.014 -0.035 1.00 0.00 C ATOM 202 O PHE A 17 5.304 1.640 0.916 1.00 0.00 O ATOM 203 CB PHE A 17 4.968 -1.388 0.064 1.00 0.00 C ATOM 204 CG PHE A 17 4.020 -1.170 -1.102 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.231 -1.842 -2.321 1.00 0.00 C ATOM 206 CD2 PHE A 17 2.903 -0.319 -0.961 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.327 -1.674 -3.387 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.000 -0.154 -2.025 1.00 0.00 C ATOM 209 CZ PHE A 17 2.209 -0.834 -3.237 1.00 0.00 C ATOM 0 H PHE A 17 6.371 -1.187 2.061 1.00 0.00 H new ATOM 0 HA PHE A 17 6.846 -0.684 -0.730 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.317 -2.420 0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.407 -1.267 0.991 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.088 -2.488 -2.439 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.742 0.207 -0.032 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.492 -2.191 -4.321 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.145 0.496 -1.911 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.512 -0.712 -4.053 1.00 0.00 H new ATOM 219 N THR A 18 5.927 1.552 -1.250 1.00 0.00 N ATOM 220 CA THR A 18 5.476 2.898 -1.650 1.00 0.00 C ATOM 221 C THR A 18 4.795 2.873 -3.022 1.00 0.00 C ATOM 222 O THR A 18 5.084 2.011 -3.859 1.00 0.00 O ATOM 223 CB THR A 18 6.621 3.929 -1.661 1.00 0.00 C ATOM 224 OG1 THR A 18 7.659 3.527 -2.533 1.00 0.00 O ATOM 225 CG2 THR A 18 7.238 4.141 -0.278 1.00 0.00 C ATOM 0 H THR A 18 6.376 1.047 -2.014 1.00 0.00 H new ATOM 0 HA THR A 18 4.754 3.209 -0.895 1.00 0.00 H new ATOM 0 HB THR A 18 6.169 4.862 -1.999 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.373 4.199 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.039 4.877 -0.346 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.473 4.500 0.411 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.642 3.197 0.088 1.00 0.00 H new ATOM 233 N CYS A 19 3.869 3.808 -3.257 1.00 0.00 N ATOM 234 CA CYS A 19 3.024 3.844 -4.456 1.00 0.00 C ATOM 235 C CYS A 19 2.577 5.269 -4.855 1.00 0.00 C ATOM 236 O CYS A 19 2.743 6.238 -4.110 1.00 0.00 O ATOM 237 CB CYS A 19 1.822 2.910 -4.226 1.00 0.00 C ATOM 238 SG CYS A 19 0.858 3.454 -2.788 1.00 0.00 S ATOM 0 H CYS A 19 3.682 4.574 -2.609 1.00 0.00 H new ATOM 0 HA CYS A 19 3.615 3.496 -5.303 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.188 2.899 -5.113 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.172 1.889 -4.071 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.298 3.898 -3.183 1.00 0.00 H new ATOM 244 N LEU A 20 2.000 5.380 -6.059 1.00 0.00 N ATOM 245 CA LEU A 20 1.562 6.637 -6.685 1.00 0.00 C ATOM 246 C LEU A 20 0.095 7.016 -6.371 1.00 0.00 C ATOM 247 O LEU A 20 -0.339 8.119 -6.705 1.00 0.00 O ATOM 248 CB LEU A 20 1.852 6.510 -8.198 1.00 0.00 C ATOM 249 CG LEU A 20 1.682 7.780 -9.056 1.00 0.00 C ATOM 250 CD1 LEU A 20 2.544 8.946 -8.568 1.00 0.00 C ATOM 251 CD2 LEU A 20 2.083 7.471 -10.500 1.00 0.00 C ATOM 0 H LEU A 20 1.818 4.566 -6.647 1.00 0.00 H new ATOM 0 HA LEU A 20 2.121 7.472 -6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.876 6.156 -8.317 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.198 5.738 -8.604 1.00 0.00 H new ATOM 0 HG LEU A 20 0.635 8.075 -8.980 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.382 9.812 -9.210 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.269 9.198 -7.544 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.595 8.660 -8.602 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.964 8.366 -11.110 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.124 7.149 -10.528 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.447 6.678 -10.892 1.00 0.00 H new ATOM 263 N SER A 21 -0.675 6.134 -5.717 1.00 0.00 N ATOM 264 CA SER A 21 -2.094 6.354 -5.386 1.00 0.00 C ATOM 265 C SER A 21 -2.500 5.726 -4.050 1.00 0.00 C ATOM 266 O SER A 21 -2.115 4.596 -3.733 1.00 0.00 O ATOM 267 CB SER A 21 -2.977 5.788 -6.507 1.00 0.00 C ATOM 268 OG SER A 21 -4.352 5.926 -6.179 1.00 0.00 O ATOM 0 H SER A 21 -0.325 5.231 -5.397 1.00 0.00 H new ATOM 0 HA SER A 21 -2.236 7.430 -5.291 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.766 6.309 -7.441 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.740 4.736 -6.668 1.00 0.00 H new ATOM 0 HG SER A 21 -4.900 5.562 -6.905 1.00 0.00 H new ATOM 274 N LYS A 22 -3.370 6.417 -3.303 1.00 0.00 N ATOM 275 CA LYS A 22 -4.019 5.896 -2.084 1.00 0.00 C ATOM 276 C LYS A 22 -4.886 4.662 -2.361 1.00 0.00 C ATOM 277 O LYS A 22 -5.021 3.809 -1.486 1.00 0.00 O ATOM 278 CB LYS A 22 -4.861 6.998 -1.416 1.00 0.00 C ATOM 279 CG LYS A 22 -3.999 8.170 -0.919 1.00 0.00 C ATOM 280 CD LYS A 22 -4.815 9.277 -0.236 1.00 0.00 C ATOM 281 CE LYS A 22 -5.446 8.810 1.084 1.00 0.00 C ATOM 282 NZ LYS A 22 -6.175 9.914 1.762 1.00 0.00 N ATOM 0 H LYS A 22 -3.650 7.371 -3.529 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.224 5.584 -1.407 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.600 7.369 -2.127 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.411 6.573 -0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.254 7.793 -0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.456 8.596 -1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.170 10.134 -0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.601 9.615 -0.912 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.132 7.986 0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.668 8.427 1.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.588 9.563 2.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.514 10.690 1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.933 10.262 1.141 1.00 0.00 H new ATOM 296 N GLY A 23 -5.415 4.515 -3.580 1.00 0.00 N ATOM 297 CA GLY A 23 -6.127 3.307 -4.010 1.00 0.00 C ATOM 298 C GLY A 23 -5.214 2.077 -4.052 1.00 0.00 C ATOM 299 O GLY A 23 -5.579 1.015 -3.547 1.00 0.00 O ATOM 0 H GLY A 23 -5.361 5.235 -4.300 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.958 3.117 -3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.555 3.473 -4.999 1.00 0.00 H new ATOM 303 N HIS A 24 -3.987 2.231 -4.561 1.00 0.00 N ATOM 304 CA HIS A 24 -2.983 1.160 -4.579 1.00 0.00 C ATOM 305 C HIS A 24 -2.493 0.816 -3.163 1.00 0.00 C ATOM 306 O HIS A 24 -2.309 -0.359 -2.849 1.00 0.00 O ATOM 307 CB HIS A 24 -1.814 1.554 -5.500 1.00 0.00 C ATOM 308 CG HIS A 24 -2.183 1.838 -6.940 1.00 0.00 C ATOM 309 ND1 HIS A 24 -1.383 2.476 -7.862 1.00 0.00 N ATOM 310 CD2 HIS A 24 -3.345 1.504 -7.591 1.00 0.00 C ATOM 311 CE1 HIS A 24 -2.043 2.534 -9.032 1.00 0.00 C ATOM 312 NE2 HIS A 24 -3.250 1.954 -8.916 1.00 0.00 N ATOM 0 H HIS A 24 -3.660 3.105 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.450 0.258 -4.976 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.331 2.439 -5.086 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.076 0.752 -5.484 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.187 0.984 -7.158 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.658 2.983 -9.936 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.956 1.860 -9.646 1.00 0.00 H new ATOM 320 N LEU A 25 -2.361 1.815 -2.279 1.00 0.00 N ATOM 321 CA LEU A 25 -2.063 1.611 -0.854 1.00 0.00 C ATOM 322 C LEU A 25 -3.167 0.805 -0.140 1.00 0.00 C ATOM 323 O LEU A 25 -2.868 -0.140 0.592 1.00 0.00 O ATOM 324 CB LEU A 25 -1.847 2.988 -0.198 1.00 0.00 C ATOM 325 CG LEU A 25 -1.542 2.951 1.309 1.00 0.00 C ATOM 326 CD1 LEU A 25 -0.305 2.118 1.631 1.00 0.00 C ATOM 327 CD2 LEU A 25 -1.309 4.375 1.813 1.00 0.00 C ATOM 0 H LEU A 25 -2.459 2.797 -2.536 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.155 1.016 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.025 3.491 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.739 3.593 -0.358 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.399 2.492 1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.133 2.124 2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.459 1.093 1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.561 2.541 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.093 4.352 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.466 4.816 1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.202 4.974 1.637 1.00 0.00 H new ATOM 339 N LYS A 26 -4.441 1.133 -0.391 1.00 0.00 N ATOM 340 CA LYS A 26 -5.602 0.417 0.164 1.00 0.00 C ATOM 341 C LYS A 26 -5.621 -1.040 -0.307 1.00 0.00 C ATOM 342 O LYS A 26 -5.705 -1.945 0.520 1.00 0.00 O ATOM 343 CB LYS A 26 -6.883 1.200 -0.196 1.00 0.00 C ATOM 344 CG LYS A 26 -8.099 0.949 0.710 1.00 0.00 C ATOM 345 CD LYS A 26 -8.813 -0.397 0.514 1.00 0.00 C ATOM 346 CE LYS A 26 -10.151 -0.355 1.265 1.00 0.00 C ATOM 347 NZ LYS A 26 -10.934 -1.604 1.097 1.00 0.00 N ATOM 0 H LYS A 26 -4.700 1.914 -0.994 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.538 0.367 1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.653 2.265 -0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.161 0.954 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.775 1.019 1.748 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.821 1.749 0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.980 -0.586 -0.546 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.194 -1.212 0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.964 -0.187 2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.739 0.490 0.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.804 -1.547 1.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.181 -1.727 0.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.366 -2.415 1.416 1.00 0.00 H new ATOM 361 N VAL A 27 -5.451 -1.276 -1.611 1.00 0.00 N ATOM 362 CA VAL A 27 -5.390 -2.625 -2.214 1.00 0.00 C ATOM 363 C VAL A 27 -4.203 -3.446 -1.689 1.00 0.00 C ATOM 364 O VAL A 27 -4.367 -4.635 -1.418 1.00 0.00 O ATOM 365 CB VAL A 27 -5.381 -2.519 -3.755 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.087 -3.849 -4.460 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.751 -2.044 -4.260 1.00 0.00 C ATOM 0 H VAL A 27 -5.349 -0.527 -2.295 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.286 -3.167 -1.913 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.585 -1.813 -3.991 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.097 -3.699 -5.540 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.107 -4.214 -4.153 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.848 -4.581 -4.189 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.733 -1.973 -5.348 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.518 -2.756 -3.955 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.976 -1.065 -3.836 1.00 0.00 H new ATOM 377 N HIS A 28 -3.035 -2.828 -1.473 1.00 0.00 N ATOM 378 CA HIS A 28 -1.873 -3.474 -0.849 1.00 0.00 C ATOM 379 C HIS A 28 -2.211 -3.982 0.564 1.00 0.00 C ATOM 380 O HIS A 28 -2.119 -5.183 0.833 1.00 0.00 O ATOM 381 CB HIS A 28 -0.688 -2.488 -0.856 1.00 0.00 C ATOM 382 CG HIS A 28 0.540 -2.967 -0.121 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.491 -3.832 -0.604 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.956 -2.568 1.122 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.455 -3.963 0.319 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.168 -3.228 1.419 1.00 0.00 N ATOM 0 H HIS A 28 -2.868 -1.855 -1.729 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.588 -4.355 -1.424 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.416 -2.277 -1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.014 -1.547 -0.414 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.468 -4.297 -1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.444 -1.868 1.765 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.339 -4.572 0.201 1.00 0.00 H new ATOM 394 N ILE A 29 -2.678 -3.095 1.449 1.00 0.00 N ATOM 395 CA ILE A 29 -3.016 -3.429 2.845 1.00 0.00 C ATOM 396 C ILE A 29 -4.128 -4.492 2.916 1.00 0.00 C ATOM 397 O ILE A 29 -4.019 -5.446 3.686 1.00 0.00 O ATOM 398 CB ILE A 29 -3.366 -2.135 3.623 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.107 -1.241 3.752 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.936 -2.450 5.020 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.384 0.179 4.269 1.00 0.00 C ATOM 0 H ILE A 29 -2.835 -2.114 1.218 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.147 -3.878 3.327 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.135 -1.603 3.062 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.399 -1.727 4.424 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.625 -1.171 2.777 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.170 -1.519 5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.843 -3.045 4.917 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.199 -3.009 5.596 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.448 0.734 4.328 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.065 0.688 3.587 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.836 0.124 5.259 1.00 0.00 H new ATOM 413 N GLU A 30 -5.152 -4.382 2.066 1.00 0.00 N ATOM 414 CA GLU A 30 -6.303 -5.298 2.017 1.00 0.00 C ATOM 415 C GLU A 30 -5.929 -6.746 1.637 1.00 0.00 C ATOM 416 O GLU A 30 -6.629 -7.680 2.038 1.00 0.00 O ATOM 417 CB GLU A 30 -7.314 -4.723 1.006 1.00 0.00 C ATOM 418 CG GLU A 30 -8.701 -5.382 1.000 1.00 0.00 C ATOM 419 CD GLU A 30 -9.496 -5.037 2.272 1.00 0.00 C ATOM 420 OE1 GLU A 30 -10.053 -3.914 2.335 1.00 0.00 O ATOM 421 OE2 GLU A 30 -9.578 -5.872 3.203 1.00 0.00 O ATOM 0 H GLU A 30 -5.209 -3.635 1.373 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.728 -5.364 3.019 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.439 -3.660 1.210 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.888 -4.808 0.006 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.257 -5.053 0.122 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.591 -6.464 0.921 1.00 0.00 H new ATOM 428 N ARG A 31 -4.838 -6.959 0.880 1.00 0.00 N ATOM 429 CA ARG A 31 -4.503 -8.261 0.277 1.00 0.00 C ATOM 430 C ARG A 31 -3.283 -8.928 0.905 1.00 0.00 C ATOM 431 O ARG A 31 -3.213 -10.158 0.894 1.00 0.00 O ATOM 432 CB ARG A 31 -4.332 -8.099 -1.244 1.00 0.00 C ATOM 433 CG ARG A 31 -5.666 -7.780 -1.940 1.00 0.00 C ATOM 434 CD ARG A 31 -5.485 -7.691 -3.460 1.00 0.00 C ATOM 435 NE ARG A 31 -6.775 -7.473 -4.149 1.00 0.00 N ATOM 436 CZ ARG A 31 -7.645 -8.392 -4.535 1.00 0.00 C ATOM 437 NH1 ARG A 31 -7.455 -9.665 -4.330 1.00 0.00 N ATOM 438 NH2 ARG A 31 -8.743 -8.042 -5.141 1.00 0.00 N ATOM 0 H ARG A 31 -4.160 -6.227 0.668 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.336 -8.934 0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.617 -7.301 -1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.914 -9.015 -1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.398 -8.552 -1.702 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.062 -6.838 -1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.802 -6.876 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.026 -8.609 -3.827 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.022 -6.504 -4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.610 -9.985 -3.856 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.151 -10.342 -4.644 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.935 -7.056 -5.320 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.411 -8.754 -5.437 1.00 0.00 H new ATOM 452 N VAL A 32 -2.346 -8.150 1.459 1.00 0.00 N ATOM 453 CA VAL A 32 -1.063 -8.671 1.971 1.00 0.00 C ATOM 454 C VAL A 32 -0.840 -8.476 3.477 1.00 0.00 C ATOM 455 O VAL A 32 -0.015 -9.175 4.066 1.00 0.00 O ATOM 456 CB VAL A 32 0.093 -8.135 1.101 1.00 0.00 C ATOM 457 CG1 VAL A 32 0.721 -6.842 1.620 1.00 0.00 C ATOM 458 CG2 VAL A 32 1.194 -9.182 0.923 1.00 0.00 C ATOM 0 H VAL A 32 -2.451 -7.141 1.567 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.096 -9.757 1.878 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.372 -7.909 0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.525 -6.534 0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.037 -6.060 1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.124 -7.009 2.619 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.992 -8.770 0.305 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.596 -9.457 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.780 -10.066 0.439 1.00 0.00 H new ATOM 468 N HIS A 33 -1.598 -7.577 4.114 1.00 0.00 N ATOM 469 CA HIS A 33 -1.518 -7.283 5.559 1.00 0.00 C ATOM 470 C HIS A 33 -2.794 -7.635 6.354 1.00 0.00 C ATOM 471 O HIS A 33 -2.945 -7.227 7.510 1.00 0.00 O ATOM 472 CB HIS A 33 -1.028 -5.842 5.775 1.00 0.00 C ATOM 473 CG HIS A 33 0.343 -5.591 5.198 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.479 -6.332 5.437 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.691 -4.594 4.333 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.490 -5.804 4.733 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.065 -4.722 4.036 1.00 0.00 N ATOM 0 H HIS A 33 -2.302 -7.018 3.633 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.776 -7.957 5.986 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.739 -5.151 5.322 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.011 -5.626 6.843 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.028 -3.836 3.942 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.500 -6.186 4.723 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.622 -4.125 3.425 1.00 0.00 H new