USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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 144:sc= 1.8 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= 1.14 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.84 K(o=4.1,f=-2.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.339 K(o=4.1,f=-3.2) 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 140:sc= -0.202 USER MOD Single : A 21 SER OG : rot 180:sc= 0.384 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HE2:sc= 0.559 K(o=0.56,f=-2.3!) USER MOD Single : A 26 LYS NZ :NH3+ 140:sc= 1.25 (180deg=0.663) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 3.020 5.635 1.292 1.00 0.00 N ATOM 126 CA ALA A 11 3.844 4.596 1.925 1.00 0.00 C ATOM 127 C ALA A 11 3.032 3.692 2.872 1.00 0.00 C ATOM 128 O ALA A 11 2.166 4.169 3.612 1.00 0.00 O ATOM 129 CB ALA A 11 5.011 5.271 2.656 1.00 0.00 C ATOM 0 HA ALA A 11 4.229 3.936 1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.631 4.511 3.131 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.611 5.834 1.941 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.621 5.948 3.416 1.00 0.00 H new ATOM 135 N CYS A 12 3.340 2.391 2.861 1.00 0.00 N ATOM 136 CA CYS A 12 2.711 1.370 3.696 1.00 0.00 C ATOM 137 C CYS A 12 3.030 1.564 5.193 1.00 0.00 C ATOM 138 O CYS A 12 4.111 2.024 5.577 1.00 0.00 O ATOM 139 CB CYS A 12 3.140 0.007 3.138 1.00 0.00 C ATOM 140 SG CYS A 12 2.356 -1.383 4.011 1.00 0.00 S ATOM 0 H CYS A 12 4.060 2.009 2.248 1.00 0.00 H new ATOM 0 HA CYS A 12 1.624 1.446 3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.887 -0.044 2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.223 -0.087 3.211 1.00 0.00 H new ATOM 0 HG CYS A 12 2.094 -2.334 3.165 1.00 0.00 H new ATOM 145 N ASP A 13 2.066 1.213 6.046 1.00 0.00 N ATOM 146 CA ASP A 13 2.176 1.285 7.509 1.00 0.00 C ATOM 147 C ASP A 13 2.811 0.019 8.124 1.00 0.00 C ATOM 148 O ASP A 13 3.179 0.015 9.302 1.00 0.00 O ATOM 149 CB ASP A 13 0.780 1.565 8.088 1.00 0.00 C ATOM 150 CG ASP A 13 0.821 1.942 9.580 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.454 2.970 9.928 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.179 1.251 10.407 1.00 0.00 O ATOM 0 H ASP A 13 1.162 0.861 5.732 1.00 0.00 H new ATOM 0 HA ASP A 13 2.853 2.098 7.771 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.313 2.374 7.526 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.153 0.683 7.957 1.00 0.00 H new ATOM 157 N TYR A 14 2.957 -1.050 7.331 1.00 0.00 N ATOM 158 CA TYR A 14 3.359 -2.389 7.789 1.00 0.00 C ATOM 159 C TYR A 14 4.690 -2.883 7.189 1.00 0.00 C ATOM 160 O TYR A 14 5.337 -3.752 7.779 1.00 0.00 O ATOM 161 CB TYR A 14 2.236 -3.380 7.450 1.00 0.00 C ATOM 162 CG TYR A 14 0.851 -3.019 7.959 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.435 -3.447 9.235 1.00 0.00 C ATOM 164 CD2 TYR A 14 -0.029 -2.274 7.147 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.856 -3.129 9.700 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.319 -1.949 7.611 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.736 -2.378 8.890 1.00 0.00 C ATOM 168 OH TYR A 14 -2.982 -2.076 9.349 1.00 0.00 O ATOM 0 H TYR A 14 2.795 -1.008 6.325 1.00 0.00 H new ATOM 0 HA TYR A 14 3.524 -2.324 8.865 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.187 -3.485 6.366 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.506 -4.356 7.853 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.107 -4.020 9.857 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.287 -1.951 6.166 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.173 -3.460 10.678 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.988 -1.373 6.989 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.462 -1.554 8.673 1.00 0.00 H new ATOM 178 N CYS A 15 5.103 -2.347 6.032 1.00 0.00 N ATOM 179 CA CYS A 15 6.347 -2.686 5.330 1.00 0.00 C ATOM 180 C CYS A 15 6.943 -1.475 4.573 1.00 0.00 C ATOM 181 O CYS A 15 6.407 -0.364 4.619 1.00 0.00 O ATOM 182 CB CYS A 15 6.094 -3.907 4.424 1.00 0.00 C ATOM 183 SG CYS A 15 5.086 -3.488 2.981 1.00 0.00 S ATOM 0 H CYS A 15 4.558 -1.638 5.541 1.00 0.00 H new ATOM 0 HA CYS A 15 7.110 -2.956 6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.049 -4.316 4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.596 -4.687 4.999 1.00 0.00 H new ATOM 0 HG CYS A 15 4.109 -2.711 3.345 1.00 0.00 H new ATOM 188 N SER A 16 8.069 -1.680 3.884 1.00 0.00 N ATOM 189 CA SER A 16 8.821 -0.644 3.149 1.00 0.00 C ATOM 190 C SER A 16 8.335 -0.376 1.713 1.00 0.00 C ATOM 191 O SER A 16 9.057 0.178 0.879 1.00 0.00 O ATOM 192 CB SER A 16 10.327 -0.936 3.226 1.00 0.00 C ATOM 193 OG SER A 16 10.618 -2.225 2.700 1.00 0.00 O ATOM 0 H SER A 16 8.502 -2.601 3.817 1.00 0.00 H new ATOM 0 HA SER A 16 8.617 0.300 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.878 -0.178 2.669 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.661 -0.877 4.262 1.00 0.00 H new ATOM 0 HG SER A 16 11.582 -2.391 2.756 1.00 0.00 H new ATOM 199 N PHE A 17 7.086 -0.738 1.430 1.00 0.00 N ATOM 200 CA PHE A 17 6.404 -0.500 0.153 1.00 0.00 C ATOM 201 C PHE A 17 5.952 0.964 -0.003 1.00 0.00 C ATOM 202 O PHE A 17 5.445 1.576 0.942 1.00 0.00 O ATOM 203 CB PHE A 17 5.219 -1.469 0.030 1.00 0.00 C ATOM 204 CG PHE A 17 4.380 -1.321 -1.227 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.848 -1.826 -2.456 1.00 0.00 C ATOM 206 CD2 PHE A 17 3.115 -0.702 -1.167 1.00 0.00 C ATOM 207 CE1 PHE A 17 4.057 -1.713 -3.612 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.319 -0.602 -2.320 1.00 0.00 C ATOM 209 CZ PHE A 17 2.792 -1.102 -3.545 1.00 0.00 C ATOM 0 H PHE A 17 6.496 -1.223 2.106 1.00 0.00 H new ATOM 0 HA PHE A 17 7.110 -0.685 -0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.601 -2.489 0.073 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.571 -1.334 0.896 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.816 -2.301 -2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.756 -0.303 -0.230 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.421 -2.096 -4.554 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.344 -0.141 -2.265 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.185 -1.017 -4.434 1.00 0.00 H new ATOM 219 N THR A 18 6.086 1.505 -1.215 1.00 0.00 N ATOM 220 CA THR A 18 5.590 2.834 -1.616 1.00 0.00 C ATOM 221 C THR A 18 4.725 2.747 -2.876 1.00 0.00 C ATOM 222 O THR A 18 4.906 1.853 -3.709 1.00 0.00 O ATOM 223 CB THR A 18 6.723 3.857 -1.804 1.00 0.00 C ATOM 224 OG1 THR A 18 7.682 3.391 -2.731 1.00 0.00 O ATOM 225 CG2 THR A 18 7.447 4.159 -0.491 1.00 0.00 C ATOM 0 H THR A 18 6.559 1.017 -1.976 1.00 0.00 H new ATOM 0 HA THR A 18 4.970 3.192 -0.794 1.00 0.00 H new ATOM 0 HB THR A 18 6.249 4.766 -2.174 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.390 4.061 -2.834 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.239 4.886 -0.671 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.738 4.566 0.230 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.881 3.241 -0.095 1.00 0.00 H new ATOM 233 N CYS A 19 3.758 3.661 -3.012 1.00 0.00 N ATOM 234 CA CYS A 19 2.696 3.586 -4.016 1.00 0.00 C ATOM 235 C CYS A 19 2.282 4.950 -4.599 1.00 0.00 C ATOM 236 O CYS A 19 2.514 6.001 -4.000 1.00 0.00 O ATOM 237 CB CYS A 19 1.505 2.873 -3.362 1.00 0.00 C ATOM 238 SG CYS A 19 0.582 1.986 -4.636 1.00 0.00 S ATOM 0 H CYS A 19 3.692 4.487 -2.417 1.00 0.00 H new ATOM 0 HA CYS A 19 3.071 3.032 -4.877 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.855 2.179 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.860 3.597 -2.864 1.00 0.00 H new ATOM 0 HG CYS A 19 0.204 0.832 -4.173 1.00 0.00 H new ATOM 244 N LEU A 20 1.642 4.926 -5.773 1.00 0.00 N ATOM 245 CA LEU A 20 1.284 6.119 -6.553 1.00 0.00 C ATOM 246 C LEU A 20 -0.033 6.781 -6.098 1.00 0.00 C ATOM 247 O LEU A 20 -0.234 7.970 -6.358 1.00 0.00 O ATOM 248 CB LEU A 20 1.220 5.752 -8.054 1.00 0.00 C ATOM 249 CG LEU A 20 2.545 5.463 -8.792 1.00 0.00 C ATOM 250 CD1 LEU A 20 3.546 6.615 -8.678 1.00 0.00 C ATOM 251 CD2 LEU A 20 3.242 4.173 -8.351 1.00 0.00 C ATOM 0 H LEU A 20 1.351 4.056 -6.219 1.00 0.00 H new ATOM 0 HA LEU A 20 2.064 6.861 -6.380 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.584 4.872 -8.155 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.720 6.568 -8.575 1.00 0.00 H new ATOM 0 HG LEU A 20 2.235 5.343 -9.830 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.459 6.358 -9.215 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.113 7.517 -9.110 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.780 6.791 -7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.164 4.045 -8.918 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.475 4.231 -7.288 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.584 3.323 -8.533 1.00 0.00 H new ATOM 263 N SER A 21 -0.920 6.048 -5.416 1.00 0.00 N ATOM 264 CA SER A 21 -2.178 6.571 -4.858 1.00 0.00 C ATOM 265 C SER A 21 -2.592 5.850 -3.571 1.00 0.00 C ATOM 266 O SER A 21 -2.177 4.715 -3.316 1.00 0.00 O ATOM 267 CB SER A 21 -3.309 6.504 -5.896 1.00 0.00 C ATOM 268 OG SER A 21 -3.811 5.185 -6.048 1.00 0.00 O ATOM 0 H SER A 21 -0.783 5.054 -5.231 1.00 0.00 H new ATOM 0 HA SER A 21 -1.996 7.614 -4.601 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.119 7.168 -5.594 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.942 6.866 -6.857 1.00 0.00 H new ATOM 0 HG SER A 21 -4.529 5.183 -6.715 1.00 0.00 H new ATOM 274 N LYS A 22 -3.461 6.485 -2.772 1.00 0.00 N ATOM 275 CA LYS A 22 -4.047 5.883 -1.560 1.00 0.00 C ATOM 276 C LYS A 22 -4.926 4.665 -1.882 1.00 0.00 C ATOM 277 O LYS A 22 -4.917 3.694 -1.131 1.00 0.00 O ATOM 278 CB LYS A 22 -4.812 6.968 -0.784 1.00 0.00 C ATOM 279 CG LYS A 22 -5.246 6.493 0.615 1.00 0.00 C ATOM 280 CD LYS A 22 -5.778 7.635 1.496 1.00 0.00 C ATOM 281 CE LYS A 22 -7.029 8.344 0.950 1.00 0.00 C ATOM 282 NZ LYS A 22 -8.235 7.474 0.978 1.00 0.00 N ATOM 0 H LYS A 22 -3.781 7.437 -2.947 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.244 5.500 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.183 7.852 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.693 7.265 -1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.018 5.731 0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.398 6.022 1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.006 7.236 2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.987 8.374 1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.219 9.242 1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.842 8.667 -0.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.050 7.998 0.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.067 6.629 0.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.433 7.186 1.958 1.00 0.00 H new ATOM 296 N GLY A 23 -5.627 4.672 -3.020 1.00 0.00 N ATOM 297 CA GLY A 23 -6.422 3.532 -3.499 1.00 0.00 C ATOM 298 C GLY A 23 -5.560 2.333 -3.921 1.00 0.00 C ATOM 299 O GLY A 23 -5.862 1.192 -3.563 1.00 0.00 O ATOM 0 H GLY A 23 -5.660 5.478 -3.644 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.109 3.219 -2.713 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.030 3.851 -4.345 1.00 0.00 H new ATOM 303 N HIS A 24 -4.440 2.586 -4.603 1.00 0.00 N ATOM 304 CA HIS A 24 -3.483 1.543 -4.985 1.00 0.00 C ATOM 305 C HIS A 24 -2.680 1.029 -3.768 1.00 0.00 C ATOM 306 O HIS A 24 -2.291 -0.141 -3.729 1.00 0.00 O ATOM 307 CB HIS A 24 -2.609 2.072 -6.135 1.00 0.00 C ATOM 308 CG HIS A 24 -1.826 1.021 -6.893 1.00 0.00 C ATOM 309 ND1 HIS A 24 -1.456 -0.229 -6.445 1.00 0.00 N ATOM 310 CD2 HIS A 24 -1.349 1.142 -8.171 1.00 0.00 C ATOM 311 CE1 HIS A 24 -0.770 -0.844 -7.423 1.00 0.00 C ATOM 312 NE2 HIS A 24 -0.682 -0.047 -8.504 1.00 0.00 N ATOM 0 H HIS A 24 -4.170 3.522 -4.907 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.012 0.663 -5.350 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.249 2.603 -6.840 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.907 2.801 -5.730 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -1.667 -0.621 -5.527 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.466 2.003 -8.812 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.349 -1.836 -7.352 1.00 0.00 H new ATOM 320 N LEU A 25 -2.482 1.854 -2.732 1.00 0.00 N ATOM 321 CA LEU A 25 -1.937 1.411 -1.444 1.00 0.00 C ATOM 322 C LEU A 25 -2.956 0.590 -0.628 1.00 0.00 C ATOM 323 O LEU A 25 -2.582 -0.400 0.001 1.00 0.00 O ATOM 324 CB LEU A 25 -1.431 2.636 -0.659 1.00 0.00 C ATOM 325 CG LEU A 25 -0.827 2.285 0.713 1.00 0.00 C ATOM 326 CD1 LEU A 25 0.360 1.326 0.605 1.00 0.00 C ATOM 327 CD2 LEU A 25 -0.346 3.555 1.408 1.00 0.00 C ATOM 0 H LEU A 25 -2.696 2.851 -2.764 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.100 0.739 -1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.680 3.154 -1.255 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.258 3.331 -0.515 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.616 1.796 1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.747 1.112 1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.036 0.398 0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.144 1.784 0.002 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.080 3.300 2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.413 4.040 0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.187 4.234 1.549 1.00 0.00 H new ATOM 339 N LYS A 26 -4.247 0.947 -0.665 1.00 0.00 N ATOM 340 CA LYS A 26 -5.305 0.197 0.030 1.00 0.00 C ATOM 341 C LYS A 26 -5.364 -1.254 -0.442 1.00 0.00 C ATOM 342 O LYS A 26 -5.380 -2.142 0.401 1.00 0.00 O ATOM 343 CB LYS A 26 -6.657 0.922 -0.101 1.00 0.00 C ATOM 344 CG LYS A 26 -7.813 0.137 0.547 1.00 0.00 C ATOM 345 CD LYS A 26 -9.097 0.977 0.592 1.00 0.00 C ATOM 346 CE LYS A 26 -10.349 0.168 0.969 1.00 0.00 C ATOM 347 NZ LYS A 26 -10.253 -0.474 2.306 1.00 0.00 N ATOM 0 H LYS A 26 -4.588 1.761 -1.176 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.063 0.160 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.585 1.905 0.364 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.878 1.083 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.994 -0.779 -0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.533 -0.159 1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.967 1.786 1.311 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.253 1.439 -0.383 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.218 0.826 0.951 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.517 -0.601 0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.169 -0.401 2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.000 -1.476 2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.522 0.006 2.870 1.00 0.00 H new ATOM 361 N VAL A 27 -5.314 -1.523 -1.751 1.00 0.00 N ATOM 362 CA VAL A 27 -5.335 -2.907 -2.276 1.00 0.00 C ATOM 363 C VAL A 27 -4.079 -3.715 -1.899 1.00 0.00 C ATOM 364 O VAL A 27 -4.179 -4.924 -1.696 1.00 0.00 O ATOM 365 CB VAL A 27 -5.659 -2.935 -3.782 1.00 0.00 C ATOM 366 CG1 VAL A 27 -4.569 -2.320 -4.661 1.00 0.00 C ATOM 367 CG2 VAL A 27 -5.957 -4.351 -4.284 1.00 0.00 C ATOM 0 H VAL A 27 -5.259 -0.805 -2.473 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.153 -3.425 -1.776 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.552 -2.317 -3.874 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.870 -2.377 -5.707 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.422 -1.277 -4.382 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.637 -2.868 -4.521 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.180 -4.320 -5.351 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.089 -4.988 -4.113 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.815 -4.755 -3.746 1.00 0.00 H new ATOM 377 N HIS A 28 -2.922 -3.067 -1.705 1.00 0.00 N ATOM 378 CA HIS A 28 -1.735 -3.711 -1.116 1.00 0.00 C ATOM 379 C HIS A 28 -2.017 -4.139 0.337 1.00 0.00 C ATOM 380 O HIS A 28 -1.842 -5.308 0.686 1.00 0.00 O ATOM 381 CB HIS A 28 -0.511 -2.778 -1.225 1.00 0.00 C ATOM 382 CG HIS A 28 0.674 -3.190 -0.378 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.594 -4.161 -0.691 1.00 0.00 N ATOM 384 CD2 HIS A 28 1.056 -2.651 0.823 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.508 -4.215 0.290 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.218 -3.320 1.267 1.00 0.00 N ATOM 0 H HIS A 28 -2.781 -2.087 -1.950 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.503 -4.617 -1.676 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.197 -2.733 -2.268 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.812 -1.770 -0.939 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.584 -4.743 -1.528 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.553 -1.849 1.343 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.359 -4.880 0.300 1.00 0.00 H new ATOM 394 N ILE A 29 -2.525 -3.230 1.175 1.00 0.00 N ATOM 395 CA ILE A 29 -2.862 -3.516 2.582 1.00 0.00 C ATOM 396 C ILE A 29 -3.944 -4.608 2.686 1.00 0.00 C ATOM 397 O ILE A 29 -3.791 -5.555 3.458 1.00 0.00 O ATOM 398 CB ILE A 29 -3.251 -2.203 3.307 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.025 -1.256 3.381 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.797 -2.476 4.722 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.346 0.169 3.847 1.00 0.00 C ATOM 0 H ILE A 29 -2.717 -2.267 0.899 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.985 -3.918 3.089 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.044 -1.725 2.732 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.289 -1.689 4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.561 -1.206 2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.059 -1.532 5.199 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.683 -3.107 4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.035 -2.983 5.314 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.430 0.760 3.868 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.056 0.626 3.158 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.780 0.136 4.846 1.00 0.00 H new ATOM 413 N GLU A 30 -4.987 -4.538 1.858 1.00 0.00 N ATOM 414 CA GLU A 30 -6.138 -5.454 1.854 1.00 0.00 C ATOM 415 C GLU A 30 -5.793 -6.899 1.428 1.00 0.00 C ATOM 416 O GLU A 30 -6.593 -7.809 1.650 1.00 0.00 O ATOM 417 CB GLU A 30 -7.232 -4.876 0.931 1.00 0.00 C ATOM 418 CG GLU A 30 -8.666 -5.151 1.397 1.00 0.00 C ATOM 419 CD GLU A 30 -9.037 -4.278 2.613 1.00 0.00 C ATOM 420 OE1 GLU A 30 -9.264 -3.056 2.436 1.00 0.00 O ATOM 421 OE2 GLU A 30 -9.113 -4.809 3.746 1.00 0.00 O ATOM 0 H GLU A 30 -5.060 -3.815 1.142 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.489 -5.527 2.883 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.090 -3.798 0.850 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.102 -5.290 -0.069 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.360 -4.954 0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.770 -6.204 1.657 1.00 0.00 H new ATOM 428 N ARG A 31 -4.614 -7.126 0.826 1.00 0.00 N ATOM 429 CA ARG A 31 -4.159 -8.442 0.334 1.00 0.00 C ATOM 430 C ARG A 31 -2.936 -8.976 1.081 1.00 0.00 C ATOM 431 O ARG A 31 -2.821 -10.187 1.268 1.00 0.00 O ATOM 432 CB ARG A 31 -3.885 -8.356 -1.178 1.00 0.00 C ATOM 433 CG ARG A 31 -5.171 -8.144 -1.993 1.00 0.00 C ATOM 434 CD ARG A 31 -4.853 -8.046 -3.488 1.00 0.00 C ATOM 435 NE ARG A 31 -6.082 -7.874 -4.289 1.00 0.00 N ATOM 436 CZ ARG A 31 -6.150 -7.683 -5.595 1.00 0.00 C ATOM 437 NH1 ARG A 31 -5.086 -7.631 -6.347 1.00 0.00 N ATOM 438 NH2 ARG A 31 -7.304 -7.538 -6.180 1.00 0.00 N ATOM 0 H ARG A 31 -3.933 -6.384 0.663 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.959 -9.157 0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.194 -7.536 -1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.395 -9.272 -1.509 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.860 -8.970 -1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.672 -7.234 -1.662 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.181 -7.206 -3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.330 -8.946 -3.810 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.967 -7.906 -3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.161 -7.739 -5.930 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.178 -7.482 -7.352 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.162 -7.571 -5.630 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.350 -7.391 -7.188 1.00 0.00 H new ATOM 452 N VAL A 32 -2.039 -8.089 1.518 1.00 0.00 N ATOM 453 CA VAL A 32 -0.741 -8.446 2.123 1.00 0.00 C ATOM 454 C VAL A 32 -0.754 -8.337 3.656 1.00 0.00 C ATOM 455 O VAL A 32 -0.055 -9.102 4.323 1.00 0.00 O ATOM 456 CB VAL A 32 0.388 -7.598 1.491 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.782 -8.030 1.960 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.398 -7.718 -0.043 1.00 0.00 C ATOM 0 H VAL A 32 -2.192 -7.082 1.463 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.548 -9.496 1.905 1.00 0.00 H new ATOM 0 HB VAL A 32 0.179 -6.577 1.809 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.536 -7.402 1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.850 -7.925 3.043 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.952 -9.071 1.685 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.205 -7.108 -0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.552 -8.759 -0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.556 -7.371 -0.441 1.00 0.00 H new ATOM 468 N HIS A 33 -1.559 -7.432 4.231 1.00 0.00 N ATOM 469 CA HIS A 33 -1.533 -7.097 5.668 1.00 0.00 C ATOM 470 C HIS A 33 -2.884 -7.252 6.398 1.00 0.00 C ATOM 471 O HIS A 33 -2.957 -7.034 7.612 1.00 0.00 O ATOM 472 CB HIS A 33 -0.958 -5.681 5.836 1.00 0.00 C ATOM 473 CG HIS A 33 0.392 -5.491 5.187 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.529 -6.232 5.420 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.717 -4.540 4.262 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.519 -5.742 4.659 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.080 -4.689 3.932 1.00 0.00 N ATOM 0 H HIS A 33 -2.257 -6.904 3.707 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.890 -7.832 6.153 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.659 -4.962 5.412 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.874 -5.457 6.899 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.045 -3.800 3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.525 -6.133 4.631 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.622 -4.121 3.281 1.00 0.00 H new