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= 2.08 USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= 1.08 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.662 K(o=4.1,f=-2.9) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.259 K(o=4.1,f=-2.7) USER MOD Set 2.1: A 21 SER OG : rot -81:sc= 1.56 USER MOD Set 2.2: A 24 HIS : no HD1:sc= 1.08 K(o=2.6,f=-3.9!) 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 102:sc= 0.0525 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.843 5.503 1.082 1.00 0.00 N ATOM 126 CA ALA A 11 3.686 4.503 1.741 1.00 0.00 C ATOM 127 C ALA A 11 2.895 3.604 2.708 1.00 0.00 C ATOM 128 O ALA A 11 1.973 4.062 3.394 1.00 0.00 O ATOM 129 CB ALA A 11 4.829 5.229 2.461 1.00 0.00 C ATOM 0 HA ALA A 11 4.089 3.833 0.982 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.468 4.499 2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.417 5.791 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.416 5.913 3.202 1.00 0.00 H new ATOM 135 N CYS A 12 3.287 2.330 2.782 1.00 0.00 N ATOM 136 CA CYS A 12 2.746 1.347 3.717 1.00 0.00 C ATOM 137 C CYS A 12 3.123 1.680 5.176 1.00 0.00 C ATOM 138 O CYS A 12 4.203 2.204 5.465 1.00 0.00 O ATOM 139 CB CYS A 12 3.219 -0.033 3.257 1.00 0.00 C ATOM 140 SG CYS A 12 2.512 -1.359 4.281 1.00 0.00 S ATOM 0 H CYS A 12 4.010 1.945 2.175 1.00 0.00 H new ATOM 0 HA CYS A 12 1.656 1.363 3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.936 -0.187 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.307 -0.079 3.302 1.00 0.00 H new ATOM 0 HG CYS A 12 2.126 -2.338 3.518 1.00 0.00 H new ATOM 145 N ASP A 13 2.214 1.368 6.101 1.00 0.00 N ATOM 146 CA ASP A 13 2.408 1.529 7.549 1.00 0.00 C ATOM 147 C ASP A 13 3.031 0.280 8.210 1.00 0.00 C ATOM 148 O ASP A 13 3.419 0.323 9.380 1.00 0.00 O ATOM 149 CB ASP A 13 1.060 1.904 8.186 1.00 0.00 C ATOM 150 CG ASP A 13 1.208 2.416 9.632 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.926 3.424 9.847 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.567 1.853 10.552 1.00 0.00 O ATOM 0 H ASP A 13 1.299 0.987 5.862 1.00 0.00 H new ATOM 0 HA ASP A 13 3.127 2.330 7.719 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.578 2.671 7.581 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.404 1.033 8.178 1.00 0.00 H new ATOM 157 N TYR A 14 3.145 -0.829 7.463 1.00 0.00 N ATOM 158 CA TYR A 14 3.505 -2.156 7.982 1.00 0.00 C ATOM 159 C TYR A 14 4.770 -2.766 7.339 1.00 0.00 C ATOM 160 O TYR A 14 5.378 -3.659 7.934 1.00 0.00 O ATOM 161 CB TYR A 14 2.297 -3.093 7.804 1.00 0.00 C ATOM 162 CG TYR A 14 0.964 -2.521 8.260 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.689 -2.375 9.634 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.016 -2.098 7.306 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.527 -1.799 10.054 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.205 -1.531 7.722 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.477 -1.375 9.099 1.00 0.00 C ATOM 168 OH TYR A 14 -2.652 -0.809 9.492 1.00 0.00 O ATOM 0 H TYR A 14 2.985 -0.827 6.456 1.00 0.00 H new ATOM 0 HA TYR A 14 3.756 -2.036 9.036 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.218 -3.362 6.751 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.487 -4.014 8.355 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.411 -2.705 10.366 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.226 -2.209 6.253 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.732 -1.682 11.108 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.932 -1.216 6.988 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.184 -0.577 8.702 1.00 0.00 H new ATOM 178 N CYS A 15 5.176 -2.292 6.153 1.00 0.00 N ATOM 179 CA CYS A 15 6.400 -2.695 5.445 1.00 0.00 C ATOM 180 C CYS A 15 6.981 -1.551 4.577 1.00 0.00 C ATOM 181 O CYS A 15 6.460 -0.434 4.559 1.00 0.00 O ATOM 182 CB CYS A 15 6.123 -3.986 4.647 1.00 0.00 C ATOM 183 SG CYS A 15 5.061 -3.690 3.209 1.00 0.00 S ATOM 0 H CYS A 15 4.641 -1.591 5.641 1.00 0.00 H new ATOM 0 HA CYS A 15 7.180 -2.910 6.175 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.068 -4.416 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.651 -4.720 5.300 1.00 0.00 H new ATOM 0 HG CYS A 15 4.117 -2.856 3.531 1.00 0.00 H new ATOM 188 N SER A 16 8.077 -1.820 3.861 1.00 0.00 N ATOM 189 CA SER A 16 8.836 -0.834 3.063 1.00 0.00 C ATOM 190 C SER A 16 8.289 -0.593 1.641 1.00 0.00 C ATOM 191 O SER A 16 9.034 -0.255 0.717 1.00 0.00 O ATOM 192 CB SER A 16 10.333 -1.191 3.045 1.00 0.00 C ATOM 193 OG SER A 16 10.836 -1.351 4.365 1.00 0.00 O ATOM 0 H SER A 16 8.478 -2.757 3.815 1.00 0.00 H new ATOM 0 HA SER A 16 8.701 0.122 3.570 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.484 -2.111 2.481 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.891 -0.408 2.532 1.00 0.00 H new ATOM 0 HG SER A 16 11.788 -1.579 4.327 1.00 0.00 H new ATOM 199 N PHE A 17 6.982 -0.779 1.453 1.00 0.00 N ATOM 200 CA PHE A 17 6.274 -0.599 0.177 1.00 0.00 C ATOM 201 C PHE A 17 5.867 0.867 -0.070 1.00 0.00 C ATOM 202 O PHE A 17 5.421 1.564 0.846 1.00 0.00 O ATOM 203 CB PHE A 17 5.059 -1.536 0.146 1.00 0.00 C ATOM 204 CG PHE A 17 4.159 -1.395 -1.068 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.441 -2.109 -2.247 1.00 0.00 C ATOM 206 CD2 PHE A 17 3.022 -0.564 -1.012 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.587 -2.001 -3.360 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.166 -0.460 -2.123 1.00 0.00 C ATOM 209 CZ PHE A 17 2.447 -1.180 -3.297 1.00 0.00 C ATOM 0 H PHE A 17 6.362 -1.069 2.209 1.00 0.00 H new ATOM 0 HA PHE A 17 6.953 -0.857 -0.636 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.414 -2.565 0.196 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.463 -1.360 1.041 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.315 -2.741 -2.298 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.807 -0.005 -0.113 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.807 -2.549 -4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.293 0.173 -2.074 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.788 -1.103 -4.149 1.00 0.00 H new ATOM 219 N THR A 18 5.969 1.311 -1.326 1.00 0.00 N ATOM 220 CA THR A 18 5.554 2.647 -1.799 1.00 0.00 C ATOM 221 C THR A 18 4.801 2.579 -3.132 1.00 0.00 C ATOM 222 O THR A 18 5.073 1.718 -3.972 1.00 0.00 O ATOM 223 CB THR A 18 6.742 3.621 -1.928 1.00 0.00 C ATOM 224 OG1 THR A 18 7.801 3.069 -2.689 1.00 0.00 O ATOM 225 CG2 THR A 18 7.320 4.007 -0.566 1.00 0.00 C ATOM 0 H THR A 18 6.356 0.734 -2.073 1.00 0.00 H new ATOM 0 HA THR A 18 4.878 3.030 -1.035 1.00 0.00 H new ATOM 0 HB THR A 18 6.336 4.500 -2.428 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.533 3.717 -2.749 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.154 4.694 -0.706 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.548 4.491 0.033 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.670 3.112 -0.052 1.00 0.00 H new ATOM 233 N CYS A 19 3.850 3.495 -3.335 1.00 0.00 N ATOM 234 CA CYS A 19 2.936 3.533 -4.483 1.00 0.00 C ATOM 235 C CYS A 19 2.439 4.958 -4.816 1.00 0.00 C ATOM 236 O CYS A 19 2.800 5.933 -4.153 1.00 0.00 O ATOM 237 CB CYS A 19 1.778 2.563 -4.199 1.00 0.00 C ATOM 238 SG CYS A 19 0.849 3.067 -2.721 1.00 0.00 S ATOM 0 H CYS A 19 3.688 4.260 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 19 3.474 3.218 -5.377 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.109 2.529 -5.059 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.170 1.555 -4.060 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.249 3.662 -3.081 1.00 0.00 H new ATOM 244 N LEU A 20 1.627 5.083 -5.877 1.00 0.00 N ATOM 245 CA LEU A 20 1.227 6.363 -6.478 1.00 0.00 C ATOM 246 C LEU A 20 -0.152 6.893 -6.022 1.00 0.00 C ATOM 247 O LEU A 20 -0.525 8.005 -6.401 1.00 0.00 O ATOM 248 CB LEU A 20 1.288 6.246 -8.020 1.00 0.00 C ATOM 249 CG LEU A 20 2.665 6.068 -8.697 1.00 0.00 C ATOM 250 CD1 LEU A 20 3.695 7.099 -8.230 1.00 0.00 C ATOM 251 CD2 LEU A 20 3.269 4.671 -8.534 1.00 0.00 C ATOM 0 H LEU A 20 1.221 4.277 -6.352 1.00 0.00 H new ATOM 0 HA LEU A 20 1.940 7.105 -6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.664 5.401 -8.312 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.828 7.141 -8.438 1.00 0.00 H new ATOM 0 HG LEU A 20 2.446 6.222 -9.754 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.642 6.924 -8.740 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.337 8.102 -8.463 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.840 7.007 -7.154 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.235 4.631 -9.038 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.404 4.454 -7.474 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.599 3.932 -8.973 1.00 0.00 H new ATOM 263 N SER A 21 -0.930 6.134 -5.239 1.00 0.00 N ATOM 264 CA SER A 21 -2.233 6.594 -4.719 1.00 0.00 C ATOM 265 C SER A 21 -2.678 5.890 -3.433 1.00 0.00 C ATOM 266 O SER A 21 -2.225 4.788 -3.108 1.00 0.00 O ATOM 267 CB SER A 21 -3.330 6.457 -5.788 1.00 0.00 C ATOM 268 OG SER A 21 -3.803 5.124 -5.909 1.00 0.00 O ATOM 0 H SER A 21 -0.680 5.189 -4.947 1.00 0.00 H new ATOM 0 HA SER A 21 -2.085 7.644 -4.465 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.163 7.114 -5.537 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.940 6.790 -6.750 1.00 0.00 H new ATOM 0 HG SER A 21 -3.188 4.608 -6.472 1.00 0.00 H new ATOM 274 N LYS A 22 -3.649 6.495 -2.733 1.00 0.00 N ATOM 275 CA LYS A 22 -4.361 5.874 -1.603 1.00 0.00 C ATOM 276 C LYS A 22 -5.107 4.595 -2.023 1.00 0.00 C ATOM 277 O LYS A 22 -5.222 3.666 -1.229 1.00 0.00 O ATOM 278 CB LYS A 22 -5.307 6.918 -0.980 1.00 0.00 C ATOM 279 CG LYS A 22 -5.894 6.454 0.364 1.00 0.00 C ATOM 280 CD LYS A 22 -6.831 7.490 1.004 1.00 0.00 C ATOM 281 CE LYS A 22 -6.095 8.771 1.426 1.00 0.00 C ATOM 282 NZ LYS A 22 -7.011 9.727 2.105 1.00 0.00 N ATOM 0 H LYS A 22 -3.967 7.442 -2.938 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.635 5.558 -0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.765 7.852 -0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.120 7.127 -1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.441 5.523 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.079 6.236 1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.621 7.745 0.298 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.313 7.048 1.876 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.273 8.516 2.094 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.657 9.246 0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.483 10.581 2.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.782 9.988 1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.410 9.281 2.956 1.00 0.00 H new ATOM 296 N GLY A 23 -5.550 4.510 -3.281 1.00 0.00 N ATOM 297 CA GLY A 23 -6.143 3.301 -3.866 1.00 0.00 C ATOM 298 C GLY A 23 -5.142 2.145 -3.969 1.00 0.00 C ATOM 299 O GLY A 23 -5.436 1.038 -3.514 1.00 0.00 O ATOM 0 H GLY A 23 -5.506 5.293 -3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.993 2.988 -3.260 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.528 3.533 -4.859 1.00 0.00 H new ATOM 303 N HIS A 24 -3.929 2.402 -4.469 1.00 0.00 N ATOM 304 CA HIS A 24 -2.847 1.408 -4.489 1.00 0.00 C ATOM 305 C HIS A 24 -2.444 0.973 -3.069 1.00 0.00 C ATOM 306 O HIS A 24 -2.254 -0.218 -2.821 1.00 0.00 O ATOM 307 CB HIS A 24 -1.630 1.966 -5.239 1.00 0.00 C ATOM 308 CG HIS A 24 -1.809 2.092 -6.730 1.00 0.00 C ATOM 309 ND1 HIS A 24 -2.274 3.197 -7.402 1.00 0.00 N ATOM 310 CD2 HIS A 24 -1.491 1.152 -7.675 1.00 0.00 C ATOM 311 CE1 HIS A 24 -2.252 2.933 -8.718 1.00 0.00 C ATOM 312 NE2 HIS A 24 -1.777 1.693 -8.937 1.00 0.00 N ATOM 0 H HIS A 24 -3.668 3.303 -4.871 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.218 0.526 -5.010 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.389 2.948 -4.832 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.773 1.321 -5.043 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.091 0.168 -7.482 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -2.570 3.618 -9.490 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.650 1.237 -9.841 1.00 0.00 H new ATOM 320 N LEU A 25 -2.385 1.914 -2.118 1.00 0.00 N ATOM 321 CA LEU A 25 -2.112 1.635 -0.706 1.00 0.00 C ATOM 322 C LEU A 25 -3.199 0.748 -0.070 1.00 0.00 C ATOM 323 O LEU A 25 -2.879 -0.233 0.604 1.00 0.00 O ATOM 324 CB LEU A 25 -1.941 2.980 0.024 1.00 0.00 C ATOM 325 CG LEU A 25 -1.696 2.877 1.539 1.00 0.00 C ATOM 326 CD1 LEU A 25 -0.457 2.050 1.877 1.00 0.00 C ATOM 327 CD2 LEU A 25 -1.516 4.280 2.121 1.00 0.00 C ATOM 0 H LEU A 25 -2.528 2.905 -2.313 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.191 1.059 -0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.106 3.516 -0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.834 3.582 -0.143 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.563 2.378 1.971 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.331 2.009 2.959 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.577 1.039 1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.422 2.511 1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.342 4.209 3.195 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.662 4.764 1.647 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.415 4.868 1.937 1.00 0.00 H new ATOM 339 N LYS A 26 -4.482 1.032 -0.332 1.00 0.00 N ATOM 340 CA LYS A 26 -5.614 0.210 0.125 1.00 0.00 C ATOM 341 C LYS A 26 -5.546 -1.208 -0.447 1.00 0.00 C ATOM 342 O LYS A 26 -5.665 -2.168 0.311 1.00 0.00 O ATOM 343 CB LYS A 26 -6.938 0.915 -0.225 1.00 0.00 C ATOM 344 CG LYS A 26 -8.159 0.153 0.315 1.00 0.00 C ATOM 345 CD LYS A 26 -9.467 0.885 -0.011 1.00 0.00 C ATOM 346 CE LYS A 26 -10.659 0.080 0.522 1.00 0.00 C ATOM 347 NZ LYS A 26 -11.953 0.744 0.213 1.00 0.00 N ATOM 0 H LYS A 26 -4.768 1.848 -0.873 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.559 0.103 1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.930 1.925 0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.021 1.012 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.184 -0.848 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.067 0.034 1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.459 1.879 0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.560 1.020 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.649 -0.918 0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.562 -0.043 1.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.736 0.171 0.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.973 1.687 0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.057 0.839 -0.817 1.00 0.00 H new ATOM 361 N VAL A 27 -5.288 -1.357 -1.750 1.00 0.00 N ATOM 362 CA VAL A 27 -5.134 -2.669 -2.408 1.00 0.00 C ATOM 363 C VAL A 27 -3.947 -3.450 -1.831 1.00 0.00 C ATOM 364 O VAL A 27 -4.083 -4.642 -1.559 1.00 0.00 O ATOM 365 CB VAL A 27 -5.031 -2.501 -3.940 1.00 0.00 C ATOM 366 CG1 VAL A 27 -4.660 -3.798 -4.673 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.379 -2.044 -4.516 1.00 0.00 C ATOM 0 H VAL A 27 -5.178 -0.568 -2.387 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.026 -3.261 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.242 -1.765 -4.096 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.605 -3.607 -5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.693 -4.153 -4.318 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.419 -4.556 -4.478 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.293 -1.929 -5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.142 -2.788 -4.290 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.660 -1.089 -4.071 1.00 0.00 H new ATOM 377 N HIS A 28 -2.814 -2.796 -1.555 1.00 0.00 N ATOM 378 CA HIS A 28 -1.672 -3.425 -0.884 1.00 0.00 C ATOM 379 C HIS A 28 -2.047 -3.953 0.514 1.00 0.00 C ATOM 380 O HIS A 28 -1.812 -5.125 0.816 1.00 0.00 O ATOM 381 CB HIS A 28 -0.506 -2.426 -0.829 1.00 0.00 C ATOM 382 CG HIS A 28 0.680 -2.927 -0.044 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.609 -3.844 -0.472 1.00 0.00 N ATOM 384 CD2 HIS A 28 1.030 -2.559 1.226 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.502 -4.033 0.510 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.189 -3.277 1.591 1.00 0.00 N ATOM 0 H HIS A 28 -2.663 -1.815 -1.791 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.360 -4.297 -1.459 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.187 -2.196 -1.846 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.857 -1.494 -0.386 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.618 -4.303 -1.383 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.509 -1.842 1.843 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.353 -4.696 0.448 1.00 0.00 H new ATOM 394 N ILE A 29 -2.692 -3.134 1.351 1.00 0.00 N ATOM 395 CA ILE A 29 -3.125 -3.530 2.703 1.00 0.00 C ATOM 396 C ILE A 29 -4.148 -4.678 2.648 1.00 0.00 C ATOM 397 O ILE A 29 -4.010 -5.661 3.376 1.00 0.00 O ATOM 398 CB ILE A 29 -3.638 -2.288 3.473 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.457 -1.329 3.763 1.00 0.00 C ATOM 400 CG2 ILE A 29 -4.336 -2.673 4.795 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.883 0.068 4.237 1.00 0.00 C ATOM 0 H ILE A 29 -2.932 -2.172 1.112 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.273 -3.924 3.256 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.376 -1.791 2.844 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.817 -1.778 4.522 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.856 -1.226 2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.679 -1.771 5.301 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.189 -3.317 4.582 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.633 -3.204 5.437 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.997 0.677 4.418 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.498 0.540 3.471 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.457 -0.020 5.159 1.00 0.00 H new ATOM 413 N GLU A 30 -5.121 -4.618 1.736 1.00 0.00 N ATOM 414 CA GLU A 30 -6.198 -5.611 1.592 1.00 0.00 C ATOM 415 C GLU A 30 -5.756 -6.943 0.944 1.00 0.00 C ATOM 416 O GLU A 30 -6.576 -7.845 0.770 1.00 0.00 O ATOM 417 CB GLU A 30 -7.392 -4.972 0.852 1.00 0.00 C ATOM 418 CG GLU A 30 -8.749 -5.555 1.279 1.00 0.00 C ATOM 419 CD GLU A 30 -9.881 -5.119 0.330 1.00 0.00 C ATOM 420 OE1 GLU A 30 -10.392 -3.980 0.461 1.00 0.00 O ATOM 421 OE2 GLU A 30 -10.269 -5.929 -0.550 1.00 0.00 O ATOM 0 H GLU A 30 -5.187 -3.859 1.058 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.504 -5.896 2.598 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.392 -3.897 1.034 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.264 -5.113 -0.221 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.688 -6.643 1.297 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.981 -5.232 2.294 1.00 0.00 H new ATOM 428 N ARG A 31 -4.484 -7.093 0.542 1.00 0.00 N ATOM 429 CA ARG A 31 -3.910 -8.383 0.095 1.00 0.00 C ATOM 430 C ARG A 31 -2.734 -8.858 0.950 1.00 0.00 C ATOM 431 O ARG A 31 -2.631 -10.057 1.211 1.00 0.00 O ATOM 432 CB ARG A 31 -3.533 -8.341 -1.400 1.00 0.00 C ATOM 433 CG ARG A 31 -4.742 -8.492 -2.342 1.00 0.00 C ATOM 434 CD ARG A 31 -5.450 -7.167 -2.634 1.00 0.00 C ATOM 435 NE ARG A 31 -6.705 -7.349 -3.390 1.00 0.00 N ATOM 436 CZ ARG A 31 -7.928 -7.313 -2.889 1.00 0.00 C ATOM 437 NH1 ARG A 31 -8.168 -7.382 -1.614 1.00 0.00 N ATOM 438 NH2 ARG A 31 -8.961 -7.188 -3.668 1.00 0.00 N ATOM 0 H ARG A 31 -3.817 -6.322 0.516 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.698 -9.123 0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.031 -7.397 -1.614 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.818 -9.137 -1.609 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.409 -8.933 -3.282 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.455 -9.187 -1.899 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.667 -6.660 -1.694 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.781 -6.518 -3.199 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.621 -7.518 -4.392 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.395 -7.468 -0.954 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.129 -7.350 -1.273 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.833 -7.117 -4.677 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.900 -7.161 -3.270 1.00 0.00 H new ATOM 452 N VAL A 32 -1.876 -7.946 1.409 1.00 0.00 N ATOM 453 CA VAL A 32 -0.618 -8.268 2.115 1.00 0.00 C ATOM 454 C VAL A 32 -0.761 -8.189 3.644 1.00 0.00 C ATOM 455 O VAL A 32 -0.066 -8.909 4.362 1.00 0.00 O ATOM 456 CB VAL A 32 0.520 -7.359 1.595 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.892 -7.755 2.156 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.644 -7.428 0.062 1.00 0.00 C ATOM 0 H VAL A 32 -2.031 -6.943 1.303 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.366 -9.306 1.897 1.00 0.00 H new ATOM 0 HB VAL A 32 0.251 -6.356 1.926 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.655 -7.085 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.875 -7.682 3.243 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.122 -8.780 1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.454 -6.777 -0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.858 -8.453 -0.240 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.291 -7.103 -0.394 1.00 0.00 H new ATOM 468 N HIS A 33 -1.678 -7.359 4.158 1.00 0.00 N ATOM 469 CA HIS A 33 -1.801 -7.024 5.587 1.00 0.00 C ATOM 470 C HIS A 33 -3.227 -7.233 6.143 1.00 0.00 C ATOM 471 O HIS A 33 -3.687 -6.489 7.011 1.00 0.00 O ATOM 472 CB HIS A 33 -1.256 -5.604 5.828 1.00 0.00 C ATOM 473 CG HIS A 33 0.162 -5.402 5.350 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.277 -6.083 5.780 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.577 -4.509 4.404 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.345 -5.618 5.114 1.00 0.00 C ATOM 477 NE2 HIS A 33 1.975 -4.634 4.260 1.00 0.00 N ATOM 0 H HIS A 33 -2.374 -6.889 3.579 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.192 -7.726 6.156 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.904 -4.887 5.324 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.304 -5.383 6.894 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.056 -3.824 3.859 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.356 -5.977 5.241 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.581 -4.095 3.641 1.00 0.00 H new