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 137:sc= 2.24 USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= 1.21 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.748 K(o=4.5,f=-2.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.344 K(o=4.5,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 99:sc= 0.121 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= -0.0457 X(o=-0.046,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= 1.26 (180deg=1.22) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.767 5.513 1.206 1.00 0.00 N ATOM 126 CA ALA A 11 3.622 4.502 1.835 1.00 0.00 C ATOM 127 C ALA A 11 2.846 3.565 2.780 1.00 0.00 C ATOM 128 O ALA A 11 1.890 3.983 3.442 1.00 0.00 O ATOM 129 CB ALA A 11 4.761 5.216 2.574 1.00 0.00 C ATOM 0 HA ALA A 11 4.027 3.860 1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.407 4.477 3.048 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.343 5.804 1.864 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.344 5.875 3.336 1.00 0.00 H new ATOM 135 N CYS A 12 3.286 2.307 2.857 1.00 0.00 N ATOM 136 CA CYS A 12 2.726 1.276 3.728 1.00 0.00 C ATOM 137 C CYS A 12 2.997 1.556 5.222 1.00 0.00 C ATOM 138 O CYS A 12 4.025 2.126 5.603 1.00 0.00 O ATOM 139 CB CYS A 12 3.262 -0.071 3.242 1.00 0.00 C ATOM 140 SG CYS A 12 2.523 -1.458 4.158 1.00 0.00 S ATOM 0 H CYS A 12 4.068 1.969 2.296 1.00 0.00 H new ATOM 0 HA CYS A 12 1.638 1.269 3.664 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.052 -0.184 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.346 -0.095 3.357 1.00 0.00 H new ATOM 0 HG CYS A 12 2.217 -2.411 3.329 1.00 0.00 H new ATOM 145 N ASP A 13 2.053 1.144 6.069 1.00 0.00 N ATOM 146 CA ASP A 13 2.136 1.236 7.534 1.00 0.00 C ATOM 147 C ASP A 13 2.780 -0.014 8.175 1.00 0.00 C ATOM 148 O ASP A 13 3.104 -0.007 9.366 1.00 0.00 O ATOM 149 CB ASP A 13 0.726 1.502 8.084 1.00 0.00 C ATOM 150 CG ASP A 13 0.733 1.903 9.571 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.352 2.939 9.917 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.076 1.220 10.393 1.00 0.00 O ATOM 0 H ASP A 13 1.181 0.723 5.748 1.00 0.00 H new ATOM 0 HA ASP A 13 2.796 2.062 7.799 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.257 2.294 7.501 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.116 0.608 7.956 1.00 0.00 H new ATOM 157 N TYR A 14 2.983 -1.082 7.391 1.00 0.00 N ATOM 158 CA TYR A 14 3.405 -2.409 7.864 1.00 0.00 C ATOM 159 C TYR A 14 4.752 -2.881 7.280 1.00 0.00 C ATOM 160 O TYR A 14 5.425 -3.710 7.902 1.00 0.00 O ATOM 161 CB TYR A 14 2.307 -3.427 7.523 1.00 0.00 C ATOM 162 CG TYR A 14 0.910 -3.100 8.027 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.504 -3.527 9.306 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.010 -2.393 7.204 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.800 -3.248 9.762 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.292 -2.109 7.658 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.702 -2.537 8.939 1.00 0.00 C ATOM 168 OH TYR A 14 -2.959 -2.271 9.390 1.00 0.00 O ATOM 0 H TYR A 14 2.854 -1.046 6.380 1.00 0.00 H new ATOM 0 HA TYR A 14 3.555 -2.331 8.941 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.264 -3.535 6.439 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.600 -4.396 7.928 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.192 -4.069 9.938 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.320 -2.068 6.222 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.110 -3.578 10.742 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.977 -1.564 7.026 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.454 -1.774 8.706 1.00 0.00 H new ATOM 178 N CYS A 15 5.152 -2.373 6.106 1.00 0.00 N ATOM 179 CA CYS A 15 6.402 -2.710 5.413 1.00 0.00 C ATOM 180 C CYS A 15 6.988 -1.508 4.631 1.00 0.00 C ATOM 181 O CYS A 15 6.455 -0.396 4.676 1.00 0.00 O ATOM 182 CB CYS A 15 6.168 -3.959 4.537 1.00 0.00 C ATOM 183 SG CYS A 15 5.159 -3.606 3.076 1.00 0.00 S ATOM 0 H CYS A 15 4.592 -1.691 5.594 1.00 0.00 H new ATOM 0 HA CYS A 15 7.168 -2.951 6.150 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.130 -4.362 4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.680 -4.730 5.133 1.00 0.00 H new ATOM 0 HG CYS A 15 4.187 -2.807 3.403 1.00 0.00 H new ATOM 188 N SER A 16 8.102 -1.720 3.926 1.00 0.00 N ATOM 189 CA SER A 16 8.852 -0.679 3.190 1.00 0.00 C ATOM 190 C SER A 16 8.347 -0.414 1.759 1.00 0.00 C ATOM 191 O SER A 16 9.096 0.030 0.885 1.00 0.00 O ATOM 192 CB SER A 16 10.361 -0.974 3.217 1.00 0.00 C ATOM 193 OG SER A 16 10.822 -1.150 4.551 1.00 0.00 O ATOM 0 H SER A 16 8.526 -2.644 3.844 1.00 0.00 H new ATOM 0 HA SER A 16 8.663 0.253 3.723 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.570 -1.871 2.635 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.904 -0.155 2.746 1.00 0.00 H new ATOM 0 HG SER A 16 11.784 -1.338 4.543 1.00 0.00 H new ATOM 199 N PHE A 17 7.069 -0.694 1.511 1.00 0.00 N ATOM 200 CA PHE A 17 6.390 -0.511 0.220 1.00 0.00 C ATOM 201 C PHE A 17 5.898 0.932 0.008 1.00 0.00 C ATOM 202 O PHE A 17 5.440 1.591 0.947 1.00 0.00 O ATOM 203 CB PHE A 17 5.237 -1.520 0.121 1.00 0.00 C ATOM 204 CG PHE A 17 4.403 -1.421 -1.141 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.821 -2.081 -2.314 1.00 0.00 C ATOM 206 CD2 PHE A 17 3.209 -0.675 -1.145 1.00 0.00 C ATOM 207 CE1 PHE A 17 4.043 -1.996 -3.483 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.433 -0.592 -2.313 1.00 0.00 C ATOM 209 CZ PHE A 17 2.850 -1.253 -3.481 1.00 0.00 C ATOM 0 H PHE A 17 6.450 -1.070 2.229 1.00 0.00 H new ATOM 0 HA PHE A 17 7.109 -0.695 -0.578 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.649 -2.527 0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.582 -1.386 0.982 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.738 -2.652 -2.315 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.889 -0.165 -0.248 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.363 -2.502 -4.382 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.517 -0.021 -2.313 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.253 -1.190 -4.379 1.00 0.00 H new ATOM 219 N THR A 18 5.945 1.406 -1.243 1.00 0.00 N ATOM 220 CA THR A 18 5.404 2.710 -1.673 1.00 0.00 C ATOM 221 C THR A 18 4.702 2.622 -3.036 1.00 0.00 C ATOM 222 O THR A 18 5.038 1.774 -3.868 1.00 0.00 O ATOM 223 CB THR A 18 6.481 3.808 -1.728 1.00 0.00 C ATOM 224 OG1 THR A 18 7.492 3.492 -2.664 1.00 0.00 O ATOM 225 CG2 THR A 18 7.171 4.072 -0.392 1.00 0.00 C ATOM 0 H THR A 18 6.371 0.882 -2.008 1.00 0.00 H new ATOM 0 HA THR A 18 4.672 2.983 -0.913 1.00 0.00 H new ATOM 0 HB THR A 18 5.933 4.704 -2.020 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.161 4.208 -2.678 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.915 4.858 -0.516 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.431 4.386 0.344 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.660 3.160 -0.049 1.00 0.00 H new ATOM 233 N CYS A 19 3.729 3.505 -3.277 1.00 0.00 N ATOM 234 CA CYS A 19 2.907 3.539 -4.494 1.00 0.00 C ATOM 235 C CYS A 19 2.410 4.956 -4.838 1.00 0.00 C ATOM 236 O CYS A 19 2.452 5.867 -4.011 1.00 0.00 O ATOM 237 CB CYS A 19 1.748 2.543 -4.337 1.00 0.00 C ATOM 238 SG CYS A 19 0.748 2.907 -2.861 1.00 0.00 S ATOM 0 H CYS A 19 3.483 4.238 -2.612 1.00 0.00 H new ATOM 0 HA CYS A 19 3.526 3.242 -5.340 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.115 2.578 -5.224 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.145 1.530 -4.268 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.313 3.573 -3.209 1.00 0.00 H new ATOM 244 N LEU A 20 1.930 5.157 -6.070 1.00 0.00 N ATOM 245 CA LEU A 20 1.558 6.477 -6.606 1.00 0.00 C ATOM 246 C LEU A 20 0.165 7.000 -6.190 1.00 0.00 C ATOM 247 O LEU A 20 -0.123 8.178 -6.404 1.00 0.00 O ATOM 248 CB LEU A 20 1.769 6.488 -8.136 1.00 0.00 C ATOM 249 CG LEU A 20 0.654 5.868 -9.008 1.00 0.00 C ATOM 250 CD1 LEU A 20 1.041 6.001 -10.483 1.00 0.00 C ATOM 251 CD2 LEU A 20 0.393 4.385 -8.728 1.00 0.00 C ATOM 0 H LEU A 20 1.786 4.397 -6.735 1.00 0.00 H new ATOM 0 HA LEU A 20 2.229 7.198 -6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.908 7.522 -8.450 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.699 5.962 -8.352 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.258 6.413 -8.762 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.259 5.566 -11.105 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.160 7.055 -10.734 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.980 5.477 -10.661 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.403 4.026 -9.381 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.302 3.814 -8.916 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.094 4.258 -7.688 1.00 0.00 H new ATOM 263 N SER A 21 -0.687 6.153 -5.599 1.00 0.00 N ATOM 264 CA SER A 21 -2.084 6.475 -5.250 1.00 0.00 C ATOM 265 C SER A 21 -2.535 5.813 -3.942 1.00 0.00 C ATOM 266 O SER A 21 -2.137 4.686 -3.635 1.00 0.00 O ATOM 267 CB SER A 21 -3.035 6.026 -6.373 1.00 0.00 C ATOM 268 OG SER A 21 -2.747 6.664 -7.608 1.00 0.00 O ATOM 0 H SER A 21 -0.422 5.202 -5.343 1.00 0.00 H new ATOM 0 HA SER A 21 -2.124 7.556 -5.119 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.961 4.946 -6.498 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.063 6.244 -6.085 1.00 0.00 H new ATOM 0 HG SER A 21 -3.373 6.349 -8.293 1.00 0.00 H new ATOM 274 N LYS A 22 -3.438 6.471 -3.200 1.00 0.00 N ATOM 275 CA LYS A 22 -4.008 5.956 -1.939 1.00 0.00 C ATOM 276 C LYS A 22 -4.892 4.718 -2.142 1.00 0.00 C ATOM 277 O LYS A 22 -4.909 3.829 -1.293 1.00 0.00 O ATOM 278 CB LYS A 22 -4.762 7.095 -1.230 1.00 0.00 C ATOM 279 CG LYS A 22 -5.106 6.748 0.229 1.00 0.00 C ATOM 280 CD LYS A 22 -5.627 7.959 1.023 1.00 0.00 C ATOM 281 CE LYS A 22 -6.926 8.579 0.480 1.00 0.00 C ATOM 282 NZ LYS A 22 -8.102 7.683 0.654 1.00 0.00 N ATOM 0 H LYS A 22 -3.800 7.389 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.189 5.616 -1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.154 7.999 -1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.680 7.315 -1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.858 5.960 0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.219 6.350 0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.791 7.654 2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.853 8.726 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.115 9.524 0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.801 8.807 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.951 8.147 0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.937 6.791 0.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.241 7.485 1.665 1.00 0.00 H new ATOM 296 N GLY A 23 -5.564 4.605 -3.291 1.00 0.00 N ATOM 297 CA GLY A 23 -6.292 3.391 -3.686 1.00 0.00 C ATOM 298 C GLY A 23 -5.370 2.178 -3.872 1.00 0.00 C ATOM 299 O GLY A 23 -5.714 1.069 -3.464 1.00 0.00 O ATOM 0 H GLY A 23 -5.620 5.356 -3.979 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.041 3.159 -2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.827 3.581 -4.616 1.00 0.00 H new ATOM 303 N HIS A 24 -4.157 2.391 -4.392 1.00 0.00 N ATOM 304 CA HIS A 24 -3.143 1.339 -4.524 1.00 0.00 C ATOM 305 C HIS A 24 -2.598 0.910 -3.147 1.00 0.00 C ATOM 306 O HIS A 24 -2.421 -0.283 -2.903 1.00 0.00 O ATOM 307 CB HIS A 24 -2.037 1.823 -5.475 1.00 0.00 C ATOM 308 CG HIS A 24 -1.190 0.708 -6.039 1.00 0.00 C ATOM 309 ND1 HIS A 24 -1.162 0.303 -7.356 1.00 0.00 N ATOM 310 CD2 HIS A 24 -0.309 -0.088 -5.357 1.00 0.00 C ATOM 311 CE1 HIS A 24 -0.287 -0.710 -7.467 1.00 0.00 C ATOM 312 NE2 HIS A 24 0.262 -0.985 -6.271 1.00 0.00 N ATOM 0 H HIS A 24 -3.849 3.301 -4.735 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.595 0.446 -4.956 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.493 2.373 -6.298 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.393 2.523 -4.943 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.092 -0.034 -4.300 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.057 -1.229 -8.386 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.957 -1.704 -6.069 1.00 0.00 H new ATOM 320 N LEU A 25 -2.423 1.855 -2.213 1.00 0.00 N ATOM 321 CA LEU A 25 -2.092 1.561 -0.811 1.00 0.00 C ATOM 322 C LEU A 25 -3.203 0.749 -0.122 1.00 0.00 C ATOM 323 O LEU A 25 -2.917 -0.231 0.567 1.00 0.00 O ATOM 324 CB LEU A 25 -1.801 2.887 -0.075 1.00 0.00 C ATOM 325 CG LEU A 25 -1.583 2.749 1.442 1.00 0.00 C ATOM 326 CD1 LEU A 25 -0.407 1.836 1.785 1.00 0.00 C ATOM 327 CD2 LEU A 25 -1.320 4.121 2.059 1.00 0.00 C ATOM 0 H LEU A 25 -2.508 2.852 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.199 0.936 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.914 3.343 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.631 3.572 -0.248 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.492 2.305 1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.298 1.774 2.868 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.590 0.840 1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.507 2.241 1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.167 4.014 3.133 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.430 4.558 1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.176 4.772 1.878 1.00 0.00 H new ATOM 339 N LYS A 26 -4.474 1.105 -0.345 1.00 0.00 N ATOM 340 CA LYS A 26 -5.639 0.376 0.185 1.00 0.00 C ATOM 341 C LYS A 26 -5.673 -1.068 -0.328 1.00 0.00 C ATOM 342 O LYS A 26 -5.831 -1.989 0.471 1.00 0.00 O ATOM 343 CB LYS A 26 -6.911 1.184 -0.136 1.00 0.00 C ATOM 344 CG LYS A 26 -8.179 0.739 0.614 1.00 0.00 C ATOM 345 CD LYS A 26 -8.969 -0.385 -0.078 1.00 0.00 C ATOM 346 CE LYS A 26 -10.310 -0.572 0.643 1.00 0.00 C ATOM 347 NZ LYS A 26 -11.172 -1.568 -0.042 1.00 0.00 N ATOM 0 H LYS A 26 -4.728 1.918 -0.906 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.571 0.283 1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.723 2.233 0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.101 1.121 -1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.897 0.406 1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.833 1.602 0.739 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.137 -0.137 -1.126 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.398 -1.313 -0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.129 -0.893 1.669 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.831 0.384 0.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.150 -1.474 0.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.146 -1.402 -1.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.825 -2.527 0.162 1.00 0.00 H new ATOM 361 N VAL A 27 -5.428 -1.285 -1.625 1.00 0.00 N ATOM 362 CA VAL A 27 -5.308 -2.628 -2.231 1.00 0.00 C ATOM 363 C VAL A 27 -4.096 -3.400 -1.687 1.00 0.00 C ATOM 364 O VAL A 27 -4.224 -4.586 -1.388 1.00 0.00 O ATOM 365 CB VAL A 27 -5.282 -2.529 -3.773 1.00 0.00 C ATOM 366 CG1 VAL A 27 -4.941 -3.859 -4.462 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.657 -2.093 -4.298 1.00 0.00 C ATOM 0 H VAL A 27 -5.305 -0.527 -2.297 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.191 -3.201 -1.946 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.504 -1.802 -4.006 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.940 -3.719 -5.543 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.956 -4.194 -4.138 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.685 -4.609 -4.194 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.627 -2.027 -5.386 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.409 -2.824 -4.000 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.913 -1.119 -3.882 1.00 0.00 H new ATOM 377 N HIS A 28 -2.946 -2.750 -1.484 1.00 0.00 N ATOM 378 CA HIS A 28 -1.770 -3.376 -0.864 1.00 0.00 C ATOM 379 C HIS A 28 -2.090 -3.890 0.552 1.00 0.00 C ATOM 380 O HIS A 28 -1.873 -5.066 0.846 1.00 0.00 O ATOM 381 CB HIS A 28 -0.592 -2.387 -0.870 1.00 0.00 C ATOM 382 CG HIS A 28 0.637 -2.899 -0.157 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.545 -3.805 -0.649 1.00 0.00 N ATOM 384 CD2 HIS A 28 1.064 -2.540 1.093 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.497 -3.999 0.277 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.246 -3.257 1.383 1.00 0.00 N ATOM 0 H HIS A 28 -2.802 -1.774 -1.744 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.482 -4.249 -1.450 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.331 -2.153 -1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.910 -1.455 -0.403 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.503 -4.254 -1.564 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.580 -1.829 1.746 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.346 -4.656 0.157 1.00 0.00 H new ATOM 394 N ILE A 29 -2.682 -3.055 1.412 1.00 0.00 N ATOM 395 CA ILE A 29 -3.087 -3.448 2.773 1.00 0.00 C ATOM 396 C ILE A 29 -4.131 -4.579 2.730 1.00 0.00 C ATOM 397 O ILE A 29 -3.984 -5.578 3.436 1.00 0.00 O ATOM 398 CB ILE A 29 -3.567 -2.207 3.564 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.375 -1.246 3.801 1.00 0.00 C ATOM 400 CG2 ILE A 29 -4.203 -2.605 4.910 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.775 0.136 4.336 1.00 0.00 C ATOM 0 H ILE A 29 -2.896 -2.084 1.187 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.226 -3.851 3.305 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.332 -1.703 2.973 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.684 -1.709 4.505 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.835 -1.117 2.863 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.528 -1.709 5.438 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.062 -3.252 4.730 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.469 -3.137 5.516 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.882 0.745 4.474 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.440 0.623 3.623 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.287 0.022 5.291 1.00 0.00 H new ATOM 413 N GLU A 30 -5.132 -4.482 1.851 1.00 0.00 N ATOM 414 CA GLU A 30 -6.219 -5.464 1.704 1.00 0.00 C ATOM 415 C GLU A 30 -5.749 -6.873 1.296 1.00 0.00 C ATOM 416 O GLU A 30 -6.431 -7.851 1.617 1.00 0.00 O ATOM 417 CB GLU A 30 -7.229 -4.905 0.683 1.00 0.00 C ATOM 418 CG GLU A 30 -8.485 -5.766 0.487 1.00 0.00 C ATOM 419 CD GLU A 30 -9.459 -5.090 -0.493 1.00 0.00 C ATOM 420 OE1 GLU A 30 -10.153 -4.128 -0.089 1.00 0.00 O ATOM 421 OE2 GLU A 30 -9.543 -5.518 -1.669 1.00 0.00 O ATOM 0 H GLU A 30 -5.214 -3.699 1.203 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.678 -5.600 2.683 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.534 -3.908 1.002 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.728 -4.792 -0.279 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.203 -6.748 0.108 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.977 -5.924 1.447 1.00 0.00 H new ATOM 428 N ARG A 31 -4.602 -7.011 0.613 1.00 0.00 N ATOM 429 CA ARG A 31 -4.125 -8.289 0.051 1.00 0.00 C ATOM 430 C ARG A 31 -2.872 -8.824 0.744 1.00 0.00 C ATOM 431 O ARG A 31 -2.680 -10.040 0.790 1.00 0.00 O ATOM 432 CB ARG A 31 -3.894 -8.128 -1.464 1.00 0.00 C ATOM 433 CG ARG A 31 -5.150 -7.750 -2.278 1.00 0.00 C ATOM 434 CD ARG A 31 -6.337 -8.713 -2.132 1.00 0.00 C ATOM 435 NE ARG A 31 -6.007 -10.086 -2.569 1.00 0.00 N ATOM 436 CZ ARG A 31 -6.821 -11.128 -2.569 1.00 0.00 C ATOM 437 NH1 ARG A 31 -8.061 -11.041 -2.174 1.00 0.00 N ATOM 438 NH2 ARG A 31 -6.398 -12.293 -2.970 1.00 0.00 N ATOM 0 H ARG A 31 -3.971 -6.231 0.432 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.901 -9.034 0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.134 -7.363 -1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.492 -9.062 -1.857 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.472 -6.753 -1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.877 -7.692 -3.332 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.658 -8.734 -1.091 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.177 -8.341 -2.718 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.057 -10.245 -2.904 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.432 -10.147 -1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.660 -11.867 -2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.435 -12.405 -3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.030 -13.093 -2.968 1.00 0.00 H new ATOM 452 N VAL A 32 -2.040 -7.938 1.296 1.00 0.00 N ATOM 453 CA VAL A 32 -0.729 -8.275 1.878 1.00 0.00 C ATOM 454 C VAL A 32 -0.737 -8.230 3.414 1.00 0.00 C ATOM 455 O VAL A 32 -0.013 -8.997 4.051 1.00 0.00 O ATOM 456 CB VAL A 32 0.364 -7.358 1.284 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.775 -7.771 1.722 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.360 -7.384 -0.255 1.00 0.00 C ATOM 0 H VAL A 32 -2.259 -6.944 1.354 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.501 -9.307 1.611 1.00 0.00 H new ATOM 0 HB VAL A 32 0.126 -6.362 1.658 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.506 -7.096 1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.848 -7.721 2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.975 -8.790 1.391 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.143 -6.726 -0.632 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.542 -8.401 -0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.608 -7.043 -0.622 1.00 0.00 H new ATOM 468 N HIS A 33 -1.577 -7.385 4.025 1.00 0.00 N ATOM 469 CA HIS A 33 -1.597 -7.122 5.473 1.00 0.00 C ATOM 470 C HIS A 33 -2.992 -7.365 6.077 1.00 0.00 C ATOM 471 O HIS A 33 -3.643 -6.459 6.605 1.00 0.00 O ATOM 472 CB HIS A 33 -1.035 -5.718 5.747 1.00 0.00 C ATOM 473 CG HIS A 33 0.350 -5.512 5.184 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.476 -6.240 5.494 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.712 -4.592 4.242 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.499 -5.773 4.762 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.091 -4.744 3.983 1.00 0.00 N ATOM 0 H HIS A 33 -2.280 -6.851 3.515 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.947 -7.834 5.983 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.708 -4.975 5.320 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.012 -5.546 6.823 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.056 -3.872 3.775 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.506 -6.163 4.790 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.662 -4.193 3.342 1.00 0.00 H new