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 143:sc= 2.07 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= 1.06 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.897 K(o=4.5,f=-2.7) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.46 K(o=4.5,f=-2.9!) USER MOD Set 2.1: A 19 CYS SG : rot 130:sc= 0.218 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.427 K(o=0.64,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 21 SER OG : rot 180:sc= 0.228 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= 0.829 (180deg=0.52) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.589 5.592 1.927 1.00 0.00 N ATOM 126 CA ALA A 11 3.386 4.387 2.142 1.00 0.00 C ATOM 127 C ALA A 11 2.710 3.420 3.136 1.00 0.00 C ATOM 128 O ALA A 11 1.872 3.824 3.950 1.00 0.00 O ATOM 129 CB ALA A 11 4.782 4.812 2.623 1.00 0.00 C ATOM 0 HA ALA A 11 3.473 3.838 1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.395 3.926 2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.252 5.441 1.867 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.691 5.371 3.554 1.00 0.00 H new ATOM 135 N CYS A 12 3.088 2.143 3.064 1.00 0.00 N ATOM 136 CA CYS A 12 2.567 1.062 3.897 1.00 0.00 C ATOM 137 C CYS A 12 2.976 1.221 5.377 1.00 0.00 C ATOM 138 O CYS A 12 4.062 1.711 5.705 1.00 0.00 O ATOM 139 CB CYS A 12 3.042 -0.247 3.259 1.00 0.00 C ATOM 140 SG CYS A 12 2.411 -1.704 4.139 1.00 0.00 S ATOM 0 H CYS A 12 3.792 1.823 2.399 1.00 0.00 H new ATOM 0 HA CYS A 12 1.478 1.076 3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.716 -0.282 2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.132 -0.272 3.252 1.00 0.00 H new ATOM 0 HG CYS A 12 2.134 -2.642 3.283 1.00 0.00 H new ATOM 145 N ASP A 13 2.087 0.798 6.277 1.00 0.00 N ATOM 146 CA ASP A 13 2.305 0.805 7.731 1.00 0.00 C ATOM 147 C ASP A 13 3.037 -0.461 8.233 1.00 0.00 C ATOM 148 O ASP A 13 3.466 -0.515 9.388 1.00 0.00 O ATOM 149 CB ASP A 13 0.948 1.000 8.426 1.00 0.00 C ATOM 150 CG ASP A 13 1.088 1.312 9.927 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.714 2.343 10.275 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.526 0.563 10.764 1.00 0.00 O ATOM 0 H ASP A 13 1.173 0.432 6.013 1.00 0.00 H new ATOM 0 HA ASP A 13 2.968 1.633 7.983 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.409 1.812 7.939 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.348 0.099 8.301 1.00 0.00 H new ATOM 157 N TYR A 14 3.196 -1.471 7.368 1.00 0.00 N ATOM 158 CA TYR A 14 3.671 -2.817 7.725 1.00 0.00 C ATOM 159 C TYR A 14 4.969 -3.235 7.004 1.00 0.00 C ATOM 160 O TYR A 14 5.697 -4.091 7.516 1.00 0.00 O ATOM 161 CB TYR A 14 2.558 -3.828 7.416 1.00 0.00 C ATOM 162 CG TYR A 14 1.201 -3.534 8.031 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.880 -4.029 9.310 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.249 -2.782 7.311 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.387 -3.773 9.872 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.016 -2.520 7.871 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.338 -3.016 9.152 1.00 0.00 C ATOM 168 OH TYR A 14 -2.567 -2.763 9.684 1.00 0.00 O ATOM 0 H TYR A 14 2.993 -1.373 6.373 1.00 0.00 H new ATOM 0 HA TYR A 14 3.912 -2.800 8.788 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.439 -3.888 6.334 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.883 -4.811 7.756 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.607 -4.606 9.862 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.491 -2.406 6.328 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.631 -4.155 10.852 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.740 -1.939 7.320 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.093 -2.228 9.053 1.00 0.00 H new ATOM 178 N CYS A 15 5.267 -2.651 5.835 1.00 0.00 N ATOM 179 CA CYS A 15 6.461 -2.928 5.026 1.00 0.00 C ATOM 180 C CYS A 15 6.950 -1.682 4.250 1.00 0.00 C ATOM 181 O CYS A 15 6.390 -0.589 4.375 1.00 0.00 O ATOM 182 CB CYS A 15 6.178 -4.139 4.114 1.00 0.00 C ATOM 183 SG CYS A 15 5.053 -3.727 2.758 1.00 0.00 S ATOM 0 H CYS A 15 4.661 -1.948 5.412 1.00 0.00 H new ATOM 0 HA CYS A 15 7.290 -3.182 5.686 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.117 -4.510 3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.748 -4.946 4.708 1.00 0.00 H new ATOM 0 HG CYS A 15 4.078 -2.995 3.210 1.00 0.00 H new ATOM 188 N SER A 16 8.012 -1.835 3.453 1.00 0.00 N ATOM 189 CA SER A 16 8.682 -0.744 2.715 1.00 0.00 C ATOM 190 C SER A 16 8.040 -0.389 1.362 1.00 0.00 C ATOM 191 O SER A 16 8.704 0.123 0.455 1.00 0.00 O ATOM 192 CB SER A 16 10.187 -1.026 2.579 1.00 0.00 C ATOM 193 OG SER A 16 10.775 -1.289 3.846 1.00 0.00 O ATOM 0 H SER A 16 8.446 -2.744 3.295 1.00 0.00 H new ATOM 0 HA SER A 16 8.541 0.151 3.321 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.342 -1.879 1.919 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.680 -0.171 2.116 1.00 0.00 H new ATOM 0 HG SER A 16 11.732 -1.467 3.732 1.00 0.00 H new ATOM 199 N PHE A 17 6.743 -0.657 1.213 1.00 0.00 N ATOM 200 CA PHE A 17 5.952 -0.340 0.018 1.00 0.00 C ATOM 201 C PHE A 17 5.494 1.131 -0.002 1.00 0.00 C ATOM 202 O PHE A 17 5.074 1.683 1.017 1.00 0.00 O ATOM 203 CB PHE A 17 4.760 -1.304 -0.089 1.00 0.00 C ATOM 204 CG PHE A 17 3.837 -1.044 -1.268 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.103 -1.638 -2.517 1.00 0.00 C ATOM 206 CD2 PHE A 17 2.725 -0.189 -1.127 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.264 -1.378 -3.615 1.00 0.00 C ATOM 208 CE2 PHE A 17 1.893 0.079 -2.230 1.00 0.00 C ATOM 209 CZ PHE A 17 2.160 -0.521 -3.473 1.00 0.00 C ATOM 0 H PHE A 17 6.195 -1.115 1.941 1.00 0.00 H new ATOM 0 HA PHE A 17 6.590 -0.473 -0.856 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.140 -2.323 -0.160 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.178 -1.244 0.831 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.953 -2.294 -2.632 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.511 0.262 -0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.469 -1.838 -4.570 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.050 0.745 -2.122 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.517 -0.323 -4.318 1.00 0.00 H new ATOM 219 N THR A 18 5.520 1.750 -1.183 1.00 0.00 N ATOM 220 CA THR A 18 4.945 3.076 -1.469 1.00 0.00 C ATOM 221 C THR A 18 4.533 3.167 -2.940 1.00 0.00 C ATOM 222 O THR A 18 5.097 2.479 -3.796 1.00 0.00 O ATOM 223 CB THR A 18 5.904 4.210 -1.066 1.00 0.00 C ATOM 224 OG1 THR A 18 5.388 5.484 -1.385 1.00 0.00 O ATOM 225 CG2 THR A 18 7.288 4.135 -1.714 1.00 0.00 C ATOM 0 H THR A 18 5.958 1.329 -2.002 1.00 0.00 H new ATOM 0 HA THR A 18 4.049 3.201 -0.861 1.00 0.00 H new ATOM 0 HB THR A 18 6.004 4.072 0.011 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.028 6.174 -1.111 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.895 4.973 -1.373 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.771 3.199 -1.433 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.185 4.179 -2.798 1.00 0.00 H new ATOM 233 N CYS A 19 3.518 3.984 -3.231 1.00 0.00 N ATOM 234 CA CYS A 19 2.910 4.094 -4.561 1.00 0.00 C ATOM 235 C CYS A 19 2.397 5.513 -4.861 1.00 0.00 C ATOM 236 O CYS A 19 1.968 6.240 -3.960 1.00 0.00 O ATOM 237 CB CYS A 19 1.784 3.052 -4.664 1.00 0.00 C ATOM 238 SG CYS A 19 1.266 2.844 -6.394 1.00 0.00 S ATOM 0 H CYS A 19 3.088 4.598 -2.539 1.00 0.00 H new ATOM 0 HA CYS A 19 3.672 3.896 -5.315 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.126 2.098 -4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.934 3.366 -4.059 1.00 0.00 H new ATOM 0 HG CYS A 19 1.251 1.579 -6.693 1.00 0.00 H new ATOM 244 N LEU A 20 2.395 5.893 -6.145 1.00 0.00 N ATOM 245 CA LEU A 20 1.782 7.131 -6.643 1.00 0.00 C ATOM 246 C LEU A 20 0.241 7.085 -6.568 1.00 0.00 C ATOM 247 O LEU A 20 -0.401 8.119 -6.371 1.00 0.00 O ATOM 248 CB LEU A 20 2.290 7.361 -8.081 1.00 0.00 C ATOM 249 CG LEU A 20 1.810 8.663 -8.755 1.00 0.00 C ATOM 250 CD1 LEU A 20 2.268 9.917 -8.006 1.00 0.00 C ATOM 251 CD2 LEU A 20 2.364 8.733 -10.179 1.00 0.00 C ATOM 0 H LEU A 20 2.829 5.337 -6.882 1.00 0.00 H new ATOM 0 HA LEU A 20 2.074 7.970 -6.011 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.380 7.360 -8.067 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.978 6.517 -8.697 1.00 0.00 H new ATOM 0 HG LEU A 20 0.720 8.639 -8.750 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.903 10.804 -8.524 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.871 9.900 -6.991 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.357 9.941 -7.969 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.025 9.653 -10.656 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.453 8.721 -10.147 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.008 7.876 -10.750 1.00 0.00 H new ATOM 263 N SER A 21 -0.357 5.894 -6.686 1.00 0.00 N ATOM 264 CA SER A 21 -1.798 5.680 -6.511 1.00 0.00 C ATOM 265 C SER A 21 -2.173 5.533 -5.035 1.00 0.00 C ATOM 266 O SER A 21 -1.701 4.632 -4.333 1.00 0.00 O ATOM 267 CB SER A 21 -2.279 4.472 -7.320 1.00 0.00 C ATOM 268 OG SER A 21 -3.639 4.191 -7.014 1.00 0.00 O ATOM 0 H SER A 21 0.154 5.040 -6.909 1.00 0.00 H new ATOM 0 HA SER A 21 -2.305 6.567 -6.891 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.172 4.672 -8.386 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.660 3.603 -7.095 1.00 0.00 H new ATOM 0 HG SER A 21 -3.939 3.418 -7.537 1.00 0.00 H new ATOM 274 N LYS A 22 -3.090 6.395 -4.582 1.00 0.00 N ATOM 275 CA LYS A 22 -3.670 6.380 -3.226 1.00 0.00 C ATOM 276 C LYS A 22 -4.689 5.248 -3.033 1.00 0.00 C ATOM 277 O LYS A 22 -5.017 4.913 -1.894 1.00 0.00 O ATOM 278 CB LYS A 22 -4.293 7.757 -2.921 1.00 0.00 C ATOM 279 CG LYS A 22 -3.281 8.910 -3.045 1.00 0.00 C ATOM 280 CD LYS A 22 -3.928 10.260 -2.717 1.00 0.00 C ATOM 281 CE LYS A 22 -2.910 11.387 -2.932 1.00 0.00 C ATOM 282 NZ LYS A 22 -3.494 12.720 -2.632 1.00 0.00 N ATOM 0 H LYS A 22 -3.463 7.146 -5.163 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.867 6.182 -2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.124 7.934 -3.604 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.706 7.749 -1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.442 8.734 -2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.877 8.935 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.801 10.419 -3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.278 10.265 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.041 11.219 -2.296 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.558 11.368 -3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.777 13.457 -2.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.308 12.891 -3.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.807 12.747 -1.641 1.00 0.00 H new ATOM 296 N GLY A 23 -5.180 4.649 -4.123 1.00 0.00 N ATOM 297 CA GLY A 23 -6.030 3.451 -4.114 1.00 0.00 C ATOM 298 C GLY A 23 -5.222 2.151 -4.058 1.00 0.00 C ATOM 299 O GLY A 23 -5.570 1.242 -3.304 1.00 0.00 O ATOM 0 H GLY A 23 -4.992 4.994 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.701 3.494 -3.256 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.654 3.447 -5.007 1.00 0.00 H new ATOM 303 N HIS A 24 -4.096 2.075 -4.777 1.00 0.00 N ATOM 304 CA HIS A 24 -3.219 0.895 -4.782 1.00 0.00 C ATOM 305 C HIS A 24 -2.627 0.612 -3.388 1.00 0.00 C ATOM 306 O HIS A 24 -2.484 -0.552 -3.008 1.00 0.00 O ATOM 307 CB HIS A 24 -2.120 1.092 -5.838 1.00 0.00 C ATOM 308 CG HIS A 24 -1.291 -0.131 -6.165 1.00 0.00 C ATOM 309 ND1 HIS A 24 -1.042 -1.218 -5.352 1.00 0.00 N ATOM 310 CD2 HIS A 24 -0.626 -0.361 -7.341 1.00 0.00 C ATOM 311 CE1 HIS A 24 -0.251 -2.077 -6.017 1.00 0.00 C ATOM 312 NE2 HIS A 24 0.031 -1.596 -7.241 1.00 0.00 N ATOM 0 H HIS A 24 -3.765 2.832 -5.375 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.810 0.017 -5.042 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.586 1.448 -6.757 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.450 1.880 -5.494 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -1.399 -1.348 -4.405 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.611 0.296 -8.198 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.107 -3.018 -5.625 1.00 0.00 H new ATOM 320 N LEU A 25 -2.348 1.651 -2.593 1.00 0.00 N ATOM 321 CA LEU A 25 -1.913 1.506 -1.199 1.00 0.00 C ATOM 322 C LEU A 25 -2.980 0.830 -0.317 1.00 0.00 C ATOM 323 O LEU A 25 -2.653 -0.033 0.500 1.00 0.00 O ATOM 324 CB LEU A 25 -1.528 2.900 -0.670 1.00 0.00 C ATOM 325 CG LEU A 25 -1.071 2.915 0.801 1.00 0.00 C ATOM 326 CD1 LEU A 25 0.166 2.048 1.038 1.00 0.00 C ATOM 327 CD2 LEU A 25 -0.737 4.347 1.209 1.00 0.00 C ATOM 0 H LEU A 25 -2.418 2.621 -2.900 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.048 0.844 -1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.728 3.303 -1.291 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.384 3.566 -0.779 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.889 2.510 1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.446 2.094 2.090 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.055 1.016 0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.990 2.415 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.413 4.363 2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.062 4.729 0.574 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.622 4.974 1.095 1.00 0.00 H new ATOM 339 N LYS A 26 -4.262 1.166 -0.514 1.00 0.00 N ATOM 340 CA LYS A 26 -5.380 0.523 0.194 1.00 0.00 C ATOM 341 C LYS A 26 -5.531 -0.932 -0.242 1.00 0.00 C ATOM 342 O LYS A 26 -5.603 -1.813 0.609 1.00 0.00 O ATOM 343 CB LYS A 26 -6.688 1.312 0.001 1.00 0.00 C ATOM 344 CG LYS A 26 -6.580 2.743 0.549 1.00 0.00 C ATOM 345 CD LYS A 26 -7.919 3.488 0.428 1.00 0.00 C ATOM 346 CE LYS A 26 -7.786 4.948 0.880 1.00 0.00 C ATOM 347 NZ LYS A 26 -7.130 5.796 -0.152 1.00 0.00 N ATOM 0 H LYS A 26 -4.554 1.891 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.155 0.527 1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.938 1.347 -1.059 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.503 0.791 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.271 2.713 1.594 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.808 3.286 0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.264 3.455 -0.605 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.674 2.985 1.033 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.774 5.349 1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.209 4.990 1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.668 6.607 0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.418 5.235 -0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.845 6.140 -0.824 1.00 0.00 H new ATOM 361 N VAL A 27 -5.478 -1.207 -1.548 1.00 0.00 N ATOM 362 CA VAL A 27 -5.513 -2.577 -2.103 1.00 0.00 C ATOM 363 C VAL A 27 -4.355 -3.432 -1.568 1.00 0.00 C ATOM 364 O VAL A 27 -4.580 -4.581 -1.192 1.00 0.00 O ATOM 365 CB VAL A 27 -5.523 -2.534 -3.647 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.382 -3.921 -4.289 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.833 -1.926 -4.162 1.00 0.00 C ATOM 0 H VAL A 27 -5.409 -0.483 -2.263 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.436 -3.053 -1.773 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.663 -1.925 -3.926 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.396 -3.823 -5.374 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.440 -4.372 -3.978 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.210 -4.555 -3.971 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.820 -1.905 -5.252 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.674 -2.530 -3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.938 -0.910 -3.780 1.00 0.00 H new ATOM 377 N HIS A 28 -3.144 -2.872 -1.453 1.00 0.00 N ATOM 378 CA HIS A 28 -1.983 -3.532 -0.847 1.00 0.00 C ATOM 379 C HIS A 28 -2.252 -3.929 0.617 1.00 0.00 C ATOM 380 O HIS A 28 -2.137 -5.103 0.969 1.00 0.00 O ATOM 381 CB HIS A 28 -0.755 -2.610 -0.987 1.00 0.00 C ATOM 382 CG HIS A 28 0.480 -3.096 -0.268 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.421 -3.970 -0.761 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.895 -2.724 0.982 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.377 -4.131 0.167 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.098 -3.401 1.274 1.00 0.00 N ATOM 0 H HIS A 28 -2.941 -1.929 -1.785 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.782 -4.465 -1.374 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.522 -2.495 -2.046 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.014 -1.621 -0.609 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.396 -4.419 -1.676 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.387 -2.029 1.635 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.249 -4.757 0.048 1.00 0.00 H new ATOM 394 N ILE A 29 -2.685 -2.989 1.463 1.00 0.00 N ATOM 395 CA ILE A 29 -3.000 -3.257 2.880 1.00 0.00 C ATOM 396 C ILE A 29 -4.157 -4.267 3.020 1.00 0.00 C ATOM 397 O ILE A 29 -4.128 -5.135 3.894 1.00 0.00 O ATOM 398 CB ILE A 29 -3.264 -1.917 3.613 1.00 0.00 C ATOM 399 CG1 ILE A 29 -1.946 -1.103 3.697 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.840 -2.146 5.023 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.120 0.350 4.156 1.00 0.00 C ATOM 0 H ILE A 29 -2.829 -2.017 1.189 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.144 -3.731 3.360 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.005 -1.357 3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.266 -1.608 4.383 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.470 -1.106 2.717 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.012 -1.184 5.506 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.783 -2.688 4.947 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.133 -2.728 5.615 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.147 0.841 4.185 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.772 0.876 3.459 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.565 0.366 5.151 1.00 0.00 H new ATOM 413 N GLU A 30 -5.145 -4.220 2.127 1.00 0.00 N ATOM 414 CA GLU A 30 -6.322 -5.098 2.152 1.00 0.00 C ATOM 415 C GLU A 30 -6.088 -6.524 1.614 1.00 0.00 C ATOM 416 O GLU A 30 -6.948 -7.381 1.837 1.00 0.00 O ATOM 417 CB GLU A 30 -7.510 -4.399 1.466 1.00 0.00 C ATOM 418 CG GLU A 30 -8.057 -3.200 2.266 1.00 0.00 C ATOM 419 CD GLU A 30 -8.608 -3.614 3.642 1.00 0.00 C ATOM 420 OE1 GLU A 30 -7.825 -3.635 4.624 1.00 0.00 O ATOM 421 OE2 GLU A 30 -9.815 -3.936 3.750 1.00 0.00 O ATOM 0 H GLU A 30 -5.153 -3.559 1.350 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.557 -5.263 3.203 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.200 -4.057 0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.311 -5.123 1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.264 -2.465 2.402 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.847 -2.714 1.693 1.00 0.00 H new ATOM 428 N ARG A 31 -4.942 -6.817 0.973 1.00 0.00 N ATOM 429 CA ARG A 31 -4.612 -8.171 0.466 1.00 0.00 C ATOM 430 C ARG A 31 -3.306 -8.769 1.002 1.00 0.00 C ATOM 431 O ARG A 31 -3.170 -9.993 1.011 1.00 0.00 O ATOM 432 CB ARG A 31 -4.694 -8.186 -1.074 1.00 0.00 C ATOM 433 CG ARG A 31 -3.453 -7.627 -1.789 1.00 0.00 C ATOM 434 CD ARG A 31 -3.742 -7.420 -3.280 1.00 0.00 C ATOM 435 NE ARG A 31 -2.549 -6.935 -4.003 1.00 0.00 N ATOM 436 CZ ARG A 31 -2.496 -6.567 -5.271 1.00 0.00 C ATOM 437 NH1 ARG A 31 -3.546 -6.572 -6.042 1.00 0.00 N ATOM 438 NH2 ARG A 31 -1.369 -6.179 -5.798 1.00 0.00 N ATOM 0 H ARG A 31 -4.215 -6.125 0.790 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.368 -8.845 0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.856 -9.212 -1.406 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.565 -7.609 -1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.159 -6.681 -1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.615 -8.313 -1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.078 -8.359 -3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.555 -6.704 -3.398 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.680 -6.879 -3.471 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.449 -6.867 -5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.465 -6.281 -7.016 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.521 -6.158 -5.231 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.335 -5.896 -6.777 1.00 0.00 H new ATOM 452 N VAL A 32 -2.364 -7.938 1.459 1.00 0.00 N ATOM 453 CA VAL A 32 -1.033 -8.372 1.935 1.00 0.00 C ATOM 454 C VAL A 32 -0.941 -8.425 3.465 1.00 0.00 C ATOM 455 O VAL A 32 -0.251 -9.298 3.996 1.00 0.00 O ATOM 456 CB VAL A 32 0.079 -7.482 1.333 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.485 -7.997 1.674 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.005 -7.425 -0.200 1.00 0.00 C ATOM 0 H VAL A 32 -2.500 -6.929 1.512 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.885 -9.393 1.584 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.088 -6.497 1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.231 -7.339 1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.614 -8.013 2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.609 -9.005 1.279 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.805 -6.789 -0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.116 -8.430 -0.607 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.959 -7.016 -0.503 1.00 0.00 H new ATOM 468 N HIS A 33 -1.638 -7.540 4.190 1.00 0.00 N ATOM 469 CA HIS A 33 -1.466 -7.348 5.638 1.00 0.00 C ATOM 470 C HIS A 33 -2.768 -7.584 6.420 1.00 0.00 C ATOM 471 O HIS A 33 -3.554 -6.663 6.666 1.00 0.00 O ATOM 472 CB HIS A 33 -0.854 -5.963 5.888 1.00 0.00 C ATOM 473 CG HIS A 33 0.465 -5.768 5.181 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.610 -6.511 5.356 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.736 -4.835 4.220 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.556 -6.038 4.531 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.079 -4.991 3.818 1.00 0.00 N ATOM 0 H HIS A 33 -2.346 -6.929 3.783 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.777 -8.102 6.019 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.555 -5.196 5.557 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.711 -5.823 6.959 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.041 -4.104 3.834 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.556 -6.436 4.447 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.586 -4.431 3.132 1.00 0.00 H new