USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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 137:sc= 1.93 USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= 1.04 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.761 K(o=4.2,f=-2.9) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.453 K(o=4.2,f=-2.9) 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 150:sc= -0.279 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0269 X(o=-0.027,f=-0.07) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.505 5.487 1.436 1.00 0.00 N ATOM 126 CA ALA A 11 3.400 4.480 2.014 1.00 0.00 C ATOM 127 C ALA A 11 2.682 3.516 2.978 1.00 0.00 C ATOM 128 O ALA A 11 1.769 3.914 3.709 1.00 0.00 O ATOM 129 CB ALA A 11 4.555 5.205 2.719 1.00 0.00 C ATOM 0 HA ALA A 11 3.779 3.855 1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.232 4.471 3.156 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.097 5.814 1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.156 5.845 3.506 1.00 0.00 H new ATOM 135 N CYS A 12 3.132 2.259 3.000 1.00 0.00 N ATOM 136 CA CYS A 12 2.661 1.213 3.906 1.00 0.00 C ATOM 137 C CYS A 12 3.124 1.459 5.358 1.00 0.00 C ATOM 138 O CYS A 12 4.190 2.027 5.614 1.00 0.00 O ATOM 139 CB CYS A 12 3.136 -0.121 3.324 1.00 0.00 C ATOM 140 SG CYS A 12 2.502 -1.545 4.259 1.00 0.00 S ATOM 0 H CYS A 12 3.860 1.932 2.365 1.00 0.00 H new ATOM 0 HA CYS A 12 1.573 1.209 3.975 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.813 -0.198 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.226 -0.147 3.322 1.00 0.00 H new ATOM 0 HG CYS A 12 2.107 -2.467 3.431 1.00 0.00 H new ATOM 145 N ASP A 13 2.304 1.019 6.313 1.00 0.00 N ATOM 146 CA ASP A 13 2.584 1.075 7.755 1.00 0.00 C ATOM 147 C ASP A 13 3.224 -0.226 8.289 1.00 0.00 C ATOM 148 O ASP A 13 3.673 -0.275 9.437 1.00 0.00 O ATOM 149 CB ASP A 13 1.280 1.424 8.492 1.00 0.00 C ATOM 150 CG ASP A 13 1.515 1.810 9.965 1.00 0.00 C ATOM 151 OD1 ASP A 13 2.251 2.794 10.225 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.923 1.171 10.868 1.00 0.00 O ATOM 0 H ASP A 13 1.398 0.600 6.102 1.00 0.00 H new ATOM 0 HA ASP A 13 3.326 1.852 7.941 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.787 2.249 7.979 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.603 0.571 8.448 1.00 0.00 H new ATOM 157 N TYR A 14 3.280 -1.277 7.460 1.00 0.00 N ATOM 158 CA TYR A 14 3.655 -2.644 7.853 1.00 0.00 C ATOM 159 C TYR A 14 4.913 -3.173 7.135 1.00 0.00 C ATOM 160 O TYR A 14 5.552 -4.106 7.633 1.00 0.00 O ATOM 161 CB TYR A 14 2.454 -3.572 7.602 1.00 0.00 C ATOM 162 CG TYR A 14 1.132 -3.100 8.186 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.809 -3.381 9.528 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.235 -2.360 7.389 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.401 -2.915 10.075 1.00 0.00 C ATOM 166 CE2 TYR A 14 -0.973 -1.887 7.934 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.293 -2.158 9.281 1.00 0.00 C ATOM 168 OH TYR A 14 -2.452 -1.692 9.823 1.00 0.00 O ATOM 0 H TYR A 14 3.059 -1.198 6.467 1.00 0.00 H new ATOM 0 HA TYR A 14 3.915 -2.624 8.911 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.332 -3.698 6.526 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.684 -4.555 8.014 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.491 -3.955 10.138 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.476 -2.155 6.356 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.649 -3.136 11.103 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.655 -1.317 7.321 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.951 -1.190 9.145 1.00 0.00 H new ATOM 178 N CYS A 15 5.280 -2.590 5.986 1.00 0.00 N ATOM 179 CA CYS A 15 6.488 -2.895 5.210 1.00 0.00 C ATOM 180 C CYS A 15 7.017 -1.656 4.447 1.00 0.00 C ATOM 181 O CYS A 15 6.477 -0.552 4.567 1.00 0.00 O ATOM 182 CB CYS A 15 6.209 -4.104 4.295 1.00 0.00 C ATOM 183 SG CYS A 15 5.100 -3.678 2.929 1.00 0.00 S ATOM 0 H CYS A 15 4.716 -1.859 5.553 1.00 0.00 H new ATOM 0 HA CYS A 15 7.295 -3.168 5.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.150 -4.480 3.894 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.768 -4.909 4.882 1.00 0.00 H new ATOM 0 HG CYS A 15 4.147 -2.910 3.367 1.00 0.00 H new ATOM 188 N SER A 16 8.087 -1.832 3.666 1.00 0.00 N ATOM 189 CA SER A 16 8.780 -0.756 2.922 1.00 0.00 C ATOM 190 C SER A 16 8.188 -0.451 1.533 1.00 0.00 C ATOM 191 O SER A 16 8.886 0.014 0.628 1.00 0.00 O ATOM 192 CB SER A 16 10.294 -1.016 2.864 1.00 0.00 C ATOM 193 OG SER A 16 10.852 -1.109 4.169 1.00 0.00 O ATOM 0 H SER A 16 8.513 -2.748 3.525 1.00 0.00 H new ATOM 0 HA SER A 16 8.607 0.156 3.493 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.486 -1.939 2.317 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.783 -0.212 2.314 1.00 0.00 H new ATOM 0 HG SER A 16 11.815 -1.276 4.102 1.00 0.00 H new ATOM 199 N PHE A 17 6.892 -0.708 1.354 1.00 0.00 N ATOM 200 CA PHE A 17 6.136 -0.406 0.130 1.00 0.00 C ATOM 201 C PHE A 17 5.745 1.079 0.046 1.00 0.00 C ATOM 202 O PHE A 17 5.240 1.656 1.015 1.00 0.00 O ATOM 203 CB PHE A 17 4.900 -1.317 0.062 1.00 0.00 C ATOM 204 CG PHE A 17 3.935 -1.025 -1.075 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.103 -1.650 -2.326 1.00 0.00 C ATOM 206 CD2 PHE A 17 2.856 -0.137 -0.882 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.196 -1.396 -3.371 1.00 0.00 C ATOM 208 CE2 PHE A 17 1.953 0.119 -1.928 1.00 0.00 C ATOM 209 CZ PHE A 17 2.119 -0.516 -3.172 1.00 0.00 C ATOM 0 H PHE A 17 6.319 -1.145 2.076 1.00 0.00 H new ATOM 0 HA PHE A 17 6.775 -0.602 -0.731 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.236 -2.350 -0.026 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.359 -1.237 1.005 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.930 -2.326 -2.483 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.723 0.348 0.074 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.328 -1.878 -4.328 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.131 0.803 -1.777 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.420 -0.327 -3.973 1.00 0.00 H new ATOM 219 N THR A 18 5.915 1.681 -1.135 1.00 0.00 N ATOM 220 CA THR A 18 5.434 3.032 -1.479 1.00 0.00 C ATOM 221 C THR A 18 4.799 3.059 -2.874 1.00 0.00 C ATOM 222 O THR A 18 5.129 2.238 -3.735 1.00 0.00 O ATOM 223 CB THR A 18 6.537 4.103 -1.383 1.00 0.00 C ATOM 224 OG1 THR A 18 7.561 3.871 -2.330 1.00 0.00 O ATOM 225 CG2 THR A 18 7.196 4.167 -0.004 1.00 0.00 C ATOM 0 H THR A 18 6.407 1.230 -1.907 1.00 0.00 H new ATOM 0 HA THR A 18 4.675 3.278 -0.736 1.00 0.00 H new ATOM 0 HB THR A 18 6.030 5.048 -1.579 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.246 4.567 -2.248 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.964 4.941 -0.003 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.443 4.402 0.748 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.652 3.204 0.227 1.00 0.00 H new ATOM 233 N CYS A 19 3.866 3.988 -3.103 1.00 0.00 N ATOM 234 CA CYS A 19 3.089 4.091 -4.341 1.00 0.00 C ATOM 235 C CYS A 19 2.673 5.540 -4.673 1.00 0.00 C ATOM 236 O CYS A 19 2.695 6.429 -3.819 1.00 0.00 O ATOM 237 CB CYS A 19 1.874 3.160 -4.214 1.00 0.00 C ATOM 238 SG CYS A 19 1.194 2.792 -5.856 1.00 0.00 S ATOM 0 H CYS A 19 3.625 4.704 -2.418 1.00 0.00 H new ATOM 0 HA CYS A 19 3.713 3.782 -5.180 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.166 2.235 -3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.111 3.628 -3.593 1.00 0.00 H new ATOM 0 HG CYS A 19 0.654 1.610 -5.847 1.00 0.00 H new ATOM 244 N LEU A 20 2.261 5.762 -5.926 1.00 0.00 N ATOM 245 CA LEU A 20 1.760 7.035 -6.462 1.00 0.00 C ATOM 246 C LEU A 20 0.214 7.145 -6.425 1.00 0.00 C ATOM 247 O LEU A 20 -0.343 8.174 -6.809 1.00 0.00 O ATOM 248 CB LEU A 20 2.369 7.205 -7.872 1.00 0.00 C ATOM 249 CG LEU A 20 2.228 8.588 -8.539 1.00 0.00 C ATOM 250 CD1 LEU A 20 2.817 9.719 -7.690 1.00 0.00 C ATOM 251 CD2 LEU A 20 2.961 8.578 -9.881 1.00 0.00 C ATOM 0 H LEU A 20 2.268 5.023 -6.629 1.00 0.00 H new ATOM 0 HA LEU A 20 2.077 7.864 -5.829 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.431 6.965 -7.812 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.912 6.465 -8.529 1.00 0.00 H new ATOM 0 HG LEU A 20 1.161 8.773 -8.661 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.689 10.669 -8.210 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.303 9.759 -6.730 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.879 9.536 -7.526 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.864 9.554 -10.356 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.016 8.357 -9.718 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.527 7.815 -10.527 1.00 0.00 H new ATOM 263 N SER A 21 -0.487 6.111 -5.939 1.00 0.00 N ATOM 264 CA SER A 21 -1.954 6.059 -5.817 1.00 0.00 C ATOM 265 C SER A 21 -2.419 5.628 -4.420 1.00 0.00 C ATOM 266 O SER A 21 -1.893 4.672 -3.840 1.00 0.00 O ATOM 267 CB SER A 21 -2.529 5.117 -6.880 1.00 0.00 C ATOM 268 OG SER A 21 -3.926 4.938 -6.698 1.00 0.00 O ATOM 0 H SER A 21 -0.035 5.258 -5.608 1.00 0.00 H new ATOM 0 HA SER A 21 -2.327 7.071 -5.975 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.337 5.523 -7.873 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.025 4.152 -6.827 1.00 0.00 H new ATOM 0 HG SER A 21 -4.271 4.335 -7.389 1.00 0.00 H new ATOM 274 N LYS A 22 -3.463 6.299 -3.911 1.00 0.00 N ATOM 275 CA LYS A 22 -4.172 5.944 -2.667 1.00 0.00 C ATOM 276 C LYS A 22 -4.860 4.581 -2.778 1.00 0.00 C ATOM 277 O LYS A 22 -4.761 3.763 -1.866 1.00 0.00 O ATOM 278 CB LYS A 22 -5.228 7.015 -2.335 1.00 0.00 C ATOM 279 CG LYS A 22 -4.629 8.396 -2.030 1.00 0.00 C ATOM 280 CD LYS A 22 -5.744 9.415 -1.754 1.00 0.00 C ATOM 281 CE LYS A 22 -5.148 10.800 -1.476 1.00 0.00 C ATOM 282 NZ LYS A 22 -6.210 11.816 -1.250 1.00 0.00 N ATOM 0 H LYS A 22 -3.850 7.127 -4.364 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.429 5.892 -1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.918 7.105 -3.174 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.812 6.684 -1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.967 8.329 -1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.023 8.730 -2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.417 9.467 -2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.339 9.090 -0.900 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.500 10.749 -0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.525 11.104 -2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.772 12.741 -1.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.813 11.881 -2.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.789 11.537 -0.432 1.00 0.00 H new ATOM 296 N GLY A 23 -5.521 4.315 -3.907 1.00 0.00 N ATOM 297 CA GLY A 23 -6.259 3.069 -4.146 1.00 0.00 C ATOM 298 C GLY A 23 -5.346 1.842 -4.164 1.00 0.00 C ATOM 299 O GLY A 23 -5.672 0.817 -3.568 1.00 0.00 O ATOM 0 H GLY A 23 -5.560 4.966 -4.691 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.015 2.944 -3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.786 3.140 -5.097 1.00 0.00 H new ATOM 303 N HIS A 24 -4.156 1.967 -4.759 1.00 0.00 N ATOM 304 CA HIS A 24 -3.150 0.902 -4.763 1.00 0.00 C ATOM 305 C HIS A 24 -2.596 0.621 -3.353 1.00 0.00 C ATOM 306 O HIS A 24 -2.399 -0.542 -3.001 1.00 0.00 O ATOM 307 CB HIS A 24 -2.024 1.269 -5.740 1.00 0.00 C ATOM 308 CG HIS A 24 -2.424 1.367 -7.196 1.00 0.00 C ATOM 309 ND1 HIS A 24 -3.662 1.105 -7.748 1.00 0.00 N ATOM 310 CD2 HIS A 24 -1.601 1.730 -8.229 1.00 0.00 C ATOM 311 CE1 HIS A 24 -3.587 1.314 -9.074 1.00 0.00 C ATOM 312 NE2 HIS A 24 -2.345 1.699 -9.418 1.00 0.00 N ATOM 0 H HIS A 24 -3.863 2.811 -5.252 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.628 -0.020 -5.094 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.600 2.225 -5.434 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.232 0.525 -5.649 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.558 1.995 -8.143 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -4.408 1.190 -9.765 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.011 1.923 -10.355 1.00 0.00 H new ATOM 320 N LEU A 25 -2.415 1.650 -2.513 1.00 0.00 N ATOM 321 CA LEU A 25 -2.035 1.468 -1.105 1.00 0.00 C ATOM 322 C LEU A 25 -3.147 0.791 -0.286 1.00 0.00 C ATOM 323 O LEU A 25 -2.864 -0.116 0.497 1.00 0.00 O ATOM 324 CB LEU A 25 -1.620 2.823 -0.498 1.00 0.00 C ATOM 325 CG LEU A 25 -1.241 2.732 0.995 1.00 0.00 C ATOM 326 CD1 LEU A 25 -0.022 1.838 1.230 1.00 0.00 C ATOM 327 CD2 LEU A 25 -0.924 4.117 1.548 1.00 0.00 C ATOM 0 H LEU A 25 -2.527 2.626 -2.788 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.180 0.793 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.773 3.220 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.439 3.532 -0.615 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.101 2.298 1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.206 1.806 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.236 0.830 0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.834 2.240 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.659 4.036 2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.089 4.547 0.995 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.798 4.760 1.442 1.00 0.00 H new ATOM 339 N LYS A 26 -4.416 1.173 -0.488 1.00 0.00 N ATOM 340 CA LYS A 26 -5.561 0.513 0.164 1.00 0.00 C ATOM 341 C LYS A 26 -5.650 -0.965 -0.231 1.00 0.00 C ATOM 342 O LYS A 26 -5.773 -1.812 0.650 1.00 0.00 O ATOM 343 CB LYS A 26 -6.871 1.263 -0.144 1.00 0.00 C ATOM 344 CG LYS A 26 -6.980 2.650 0.517 1.00 0.00 C ATOM 345 CD LYS A 26 -7.086 2.595 2.049 1.00 0.00 C ATOM 346 CE LYS A 26 -7.299 4.010 2.604 1.00 0.00 C ATOM 347 NZ LYS A 26 -7.423 4.005 4.086 1.00 0.00 N ATOM 0 H LYS A 26 -4.679 1.943 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.404 0.549 1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.963 1.380 -1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.712 0.651 0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.108 3.243 0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.854 3.165 0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.914 1.950 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.179 2.161 2.471 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.464 4.646 2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.198 4.442 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.566 4.978 4.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.235 3.418 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.555 3.616 4.506 1.00 0.00 H new ATOM 361 N VAL A 27 -5.494 -1.292 -1.518 1.00 0.00 N ATOM 362 CA VAL A 27 -5.442 -2.681 -2.024 1.00 0.00 C ATOM 363 C VAL A 27 -4.248 -3.458 -1.449 1.00 0.00 C ATOM 364 O VAL A 27 -4.406 -4.617 -1.067 1.00 0.00 O ATOM 365 CB VAL A 27 -5.446 -2.683 -3.568 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.112 -4.047 -4.187 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.833 -2.287 -4.091 1.00 0.00 C ATOM 0 H VAL A 27 -5.398 -0.593 -2.255 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.335 -3.203 -1.681 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.673 -1.971 -3.857 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.134 -3.969 -5.274 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.118 -4.359 -3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.846 -4.784 -3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.826 -2.291 -5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.575 -2.999 -3.730 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.085 -1.289 -3.734 1.00 0.00 H new ATOM 377 N HIS A 28 -3.076 -2.828 -1.308 1.00 0.00 N ATOM 378 CA HIS A 28 -1.905 -3.432 -0.662 1.00 0.00 C ATOM 379 C HIS A 28 -2.196 -3.800 0.804 1.00 0.00 C ATOM 380 O HIS A 28 -2.044 -4.959 1.192 1.00 0.00 O ATOM 381 CB HIS A 28 -0.702 -2.480 -0.800 1.00 0.00 C ATOM 382 CG HIS A 28 0.542 -2.956 -0.094 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.494 -3.803 -0.607 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.950 -2.607 1.165 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.449 -3.978 0.317 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.159 -3.279 1.441 1.00 0.00 N ATOM 0 H HIS A 28 -2.912 -1.878 -1.641 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.661 -4.369 -1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.478 -2.346 -1.858 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.979 -1.502 -0.406 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.477 -4.227 -1.534 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.435 -1.933 1.833 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.328 -4.591 0.184 1.00 0.00 H new ATOM 394 N ILE A 29 -2.680 -2.856 1.618 1.00 0.00 N ATOM 395 CA ILE A 29 -2.994 -3.093 3.040 1.00 0.00 C ATOM 396 C ILE A 29 -4.122 -4.131 3.202 1.00 0.00 C ATOM 397 O ILE A 29 -4.032 -5.018 4.052 1.00 0.00 O ATOM 398 CB ILE A 29 -3.298 -1.743 3.740 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.015 -0.875 3.779 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.837 -1.962 5.168 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.235 0.570 4.251 1.00 0.00 C ATOM 0 H ILE A 29 -2.867 -1.901 1.313 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.125 -3.528 3.535 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.069 -1.226 3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.289 -1.352 4.438 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.575 -0.855 2.782 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.040 -0.997 5.632 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.757 -2.545 5.124 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.095 -2.499 5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.284 1.103 4.247 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.934 1.069 3.580 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.643 0.564 5.262 1.00 0.00 H new ATOM 413 N GLU A 30 -5.145 -4.079 2.346 1.00 0.00 N ATOM 414 CA GLU A 30 -6.308 -4.980 2.352 1.00 0.00 C ATOM 415 C GLU A 30 -5.966 -6.453 2.053 1.00 0.00 C ATOM 416 O GLU A 30 -6.699 -7.337 2.502 1.00 0.00 O ATOM 417 CB GLU A 30 -7.317 -4.437 1.316 1.00 0.00 C ATOM 418 CG GLU A 30 -8.615 -5.238 1.146 1.00 0.00 C ATOM 419 CD GLU A 30 -9.496 -4.624 0.041 1.00 0.00 C ATOM 420 OE1 GLU A 30 -9.312 -4.989 -1.146 1.00 0.00 O ATOM 421 OE2 GLU A 30 -10.382 -3.790 0.352 1.00 0.00 O ATOM 0 H GLU A 30 -5.191 -3.384 1.601 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.724 -4.990 3.359 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.579 -3.417 1.596 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.818 -4.384 0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.379 -6.273 0.897 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -9.164 -5.254 2.088 1.00 0.00 H new ATOM 428 N ARG A 31 -4.879 -6.743 1.313 1.00 0.00 N ATOM 429 CA ARG A 31 -4.622 -8.088 0.750 1.00 0.00 C ATOM 430 C ARG A 31 -3.256 -8.675 1.101 1.00 0.00 C ATOM 431 O ARG A 31 -3.140 -9.896 1.207 1.00 0.00 O ATOM 432 CB ARG A 31 -4.853 -8.051 -0.776 1.00 0.00 C ATOM 433 CG ARG A 31 -6.261 -7.534 -1.119 1.00 0.00 C ATOM 434 CD ARG A 31 -6.568 -7.489 -2.615 1.00 0.00 C ATOM 435 NE ARG A 31 -7.768 -6.663 -2.834 1.00 0.00 N ATOM 436 CZ ARG A 31 -8.388 -6.380 -3.958 1.00 0.00 C ATOM 437 NH1 ARG A 31 -8.030 -6.870 -5.112 1.00 0.00 N ATOM 438 NH2 ARG A 31 -9.399 -5.566 -3.900 1.00 0.00 N ATOM 0 H ARG A 31 -4.157 -6.059 1.088 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.331 -8.769 1.220 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.105 -7.411 -1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.720 -9.051 -1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.998 -8.169 -0.628 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.378 -6.532 -0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.721 -7.074 -3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.730 -8.497 -2.997 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.176 -6.252 -1.994 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.234 -7.505 -5.172 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.546 -6.618 -5.955 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.685 -5.171 -3.004 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.906 -5.321 -4.750 1.00 0.00 H new ATOM 452 N VAL A 32 -2.246 -7.837 1.341 1.00 0.00 N ATOM 453 CA VAL A 32 -0.892 -8.264 1.742 1.00 0.00 C ATOM 454 C VAL A 32 -0.769 -8.384 3.268 1.00 0.00 C ATOM 455 O VAL A 32 -0.116 -9.302 3.763 1.00 0.00 O ATOM 456 CB VAL A 32 0.176 -7.314 1.158 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.602 -7.777 1.478 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.062 -7.221 -0.371 1.00 0.00 C ATOM 0 H VAL A 32 -2.341 -6.824 1.263 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.717 -9.257 1.329 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.010 -6.345 1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.317 -7.077 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.738 -7.815 2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.766 -8.769 1.057 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.827 -6.545 -0.752 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.202 -8.210 -0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.924 -6.842 -0.640 1.00 0.00 H new ATOM 468 N HIS A 33 -1.445 -7.506 4.020 1.00 0.00 N ATOM 469 CA HIS A 33 -1.376 -7.425 5.490 1.00 0.00 C ATOM 470 C HIS A 33 -2.680 -7.851 6.196 1.00 0.00 C ATOM 471 O HIS A 33 -2.898 -7.542 7.368 1.00 0.00 O ATOM 472 CB HIS A 33 -0.860 -6.037 5.898 1.00 0.00 C ATOM 473 CG HIS A 33 0.483 -5.724 5.284 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.655 -6.419 5.487 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.750 -4.749 4.365 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.609 -5.879 4.715 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.113 -4.832 4.014 1.00 0.00 N ATOM 0 H HIS A 33 -2.073 -6.812 3.614 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.658 -8.165 5.844 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.582 -5.279 5.594 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.782 -5.985 6.984 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.039 -4.037 3.974 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.629 -6.230 4.660 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.620 -4.229 3.367 1.00 0.00 H new