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 141:sc= 1.75 USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= 1.03 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.589 K(o=3.7,f=-2.5) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.344 K(o=3.7,f=-3) 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 170:sc= -0.242 USER MOD Single : A 21 SER OG : rot 180:sc= 0.018 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0881 X(o=-0.088,f=-0.092) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.835 5.793 2.116 1.00 0.00 N ATOM 126 CA ALA A 11 3.489 4.484 2.194 1.00 0.00 C ATOM 127 C ALA A 11 2.739 3.517 3.136 1.00 0.00 C ATOM 128 O ALA A 11 1.949 3.947 3.986 1.00 0.00 O ATOM 129 CB ALA A 11 4.943 4.694 2.637 1.00 0.00 C ATOM 0 HA ALA A 11 3.471 4.014 1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.447 3.730 2.701 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.457 5.325 1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.960 5.177 3.614 1.00 0.00 H new ATOM 135 N CYS A 12 2.993 2.216 2.984 1.00 0.00 N ATOM 136 CA CYS A 12 2.409 1.146 3.795 1.00 0.00 C ATOM 137 C CYS A 12 2.768 1.281 5.290 1.00 0.00 C ATOM 138 O CYS A 12 3.861 1.722 5.664 1.00 0.00 O ATOM 139 CB CYS A 12 2.857 -0.180 3.171 1.00 0.00 C ATOM 140 SG CYS A 12 2.171 -1.625 4.038 1.00 0.00 S ATOM 0 H CYS A 12 3.632 1.867 2.270 1.00 0.00 H new ATOM 0 HA CYS A 12 1.320 1.201 3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.550 -0.208 2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.946 -0.235 3.185 1.00 0.00 H new ATOM 0 HG CYS A 12 1.847 -2.538 3.171 1.00 0.00 H new ATOM 145 N ASP A 13 1.824 0.902 6.154 1.00 0.00 N ATOM 146 CA ASP A 13 1.978 0.925 7.614 1.00 0.00 C ATOM 147 C ASP A 13 2.646 -0.353 8.168 1.00 0.00 C ATOM 148 O ASP A 13 3.029 -0.398 9.340 1.00 0.00 O ATOM 149 CB ASP A 13 0.599 1.176 8.246 1.00 0.00 C ATOM 150 CG ASP A 13 0.687 1.522 9.744 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.332 2.543 10.093 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.067 0.816 10.576 1.00 0.00 O ATOM 0 H ASP A 13 0.910 0.563 5.854 1.00 0.00 H new ATOM 0 HA ASP A 13 2.656 1.735 7.882 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.104 1.991 7.717 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.022 0.289 8.118 1.00 0.00 H new ATOM 157 N TYR A 14 2.805 -1.386 7.328 1.00 0.00 N ATOM 158 CA TYR A 14 3.250 -2.731 7.724 1.00 0.00 C ATOM 159 C TYR A 14 4.559 -3.184 7.044 1.00 0.00 C ATOM 160 O TYR A 14 5.224 -4.089 7.559 1.00 0.00 O ATOM 161 CB TYR A 14 2.120 -3.727 7.427 1.00 0.00 C ATOM 162 CG TYR A 14 0.797 -3.427 8.111 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.556 -3.897 9.416 1.00 0.00 C ATOM 164 CD2 TYR A 14 -0.192 -2.679 7.437 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.670 -3.618 10.054 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.415 -2.391 8.076 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.658 -2.861 9.385 1.00 0.00 C ATOM 168 OH TYR A 14 -2.845 -2.582 9.992 1.00 0.00 O ATOM 0 H TYR A 14 2.623 -1.307 6.327 1.00 0.00 H new ATOM 0 HA TYR A 14 3.475 -2.698 8.790 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.956 -3.755 6.350 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.447 -4.723 7.725 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.312 -4.473 9.930 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.012 -2.327 6.432 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.854 -3.983 11.054 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.167 -1.810 7.563 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.405 -2.051 9.388 1.00 0.00 H new ATOM 178 N CYS A 15 4.939 -2.573 5.913 1.00 0.00 N ATOM 179 CA CYS A 15 6.190 -2.832 5.187 1.00 0.00 C ATOM 180 C CYS A 15 6.718 -1.572 4.460 1.00 0.00 C ATOM 181 O CYS A 15 6.099 -0.507 4.493 1.00 0.00 O ATOM 182 CB CYS A 15 5.989 -4.037 4.246 1.00 0.00 C ATOM 183 SG CYS A 15 4.923 -3.642 2.838 1.00 0.00 S ATOM 0 H CYS A 15 4.364 -1.861 5.463 1.00 0.00 H new ATOM 0 HA CYS A 15 6.972 -3.087 5.902 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.959 -4.375 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.554 -4.864 4.807 1.00 0.00 H new ATOM 0 HG CYS A 15 3.922 -2.917 3.241 1.00 0.00 H new ATOM 188 N SER A 16 7.877 -1.681 3.802 1.00 0.00 N ATOM 189 CA SER A 16 8.577 -0.566 3.132 1.00 0.00 C ATOM 190 C SER A 16 8.051 -0.240 1.719 1.00 0.00 C ATOM 191 O SER A 16 8.793 0.232 0.853 1.00 0.00 O ATOM 192 CB SER A 16 10.096 -0.802 3.134 1.00 0.00 C ATOM 193 OG SER A 16 10.571 -1.048 4.451 1.00 0.00 O ATOM 0 H SER A 16 8.372 -2.569 3.715 1.00 0.00 H new ATOM 0 HA SER A 16 8.356 0.324 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.337 -1.650 2.492 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.603 0.068 2.717 1.00 0.00 H new ATOM 0 HG SER A 16 11.539 -1.197 4.427 1.00 0.00 H new ATOM 199 N PHE A 17 6.769 -0.504 1.470 1.00 0.00 N ATOM 200 CA PHE A 17 6.101 -0.306 0.178 1.00 0.00 C ATOM 201 C PHE A 17 5.600 1.138 -0.013 1.00 0.00 C ATOM 202 O PHE A 17 4.956 1.711 0.867 1.00 0.00 O ATOM 203 CB PHE A 17 4.966 -1.328 0.037 1.00 0.00 C ATOM 204 CG PHE A 17 4.150 -1.219 -1.239 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.648 -1.746 -2.446 1.00 0.00 C ATOM 206 CD2 PHE A 17 2.880 -0.612 -1.216 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.876 -1.675 -3.620 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.105 -0.547 -2.388 1.00 0.00 C ATOM 209 CZ PHE A 17 2.602 -1.079 -3.589 1.00 0.00 C ATOM 0 H PHE A 17 6.143 -0.874 2.185 1.00 0.00 H new ATOM 0 HA PHE A 17 6.830 -0.469 -0.616 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.392 -2.330 0.092 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.294 -1.220 0.889 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.625 -2.206 -2.471 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.499 -0.195 -0.295 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.261 -2.078 -4.545 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.128 -0.088 -2.364 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.006 -1.031 -4.489 1.00 0.00 H new ATOM 219 N THR A 18 5.858 1.697 -1.199 1.00 0.00 N ATOM 220 CA THR A 18 5.384 3.014 -1.670 1.00 0.00 C ATOM 221 C THR A 18 4.713 2.839 -3.037 1.00 0.00 C ATOM 222 O THR A 18 5.123 1.979 -3.821 1.00 0.00 O ATOM 223 CB THR A 18 6.546 4.021 -1.774 1.00 0.00 C ATOM 224 OG1 THR A 18 7.300 4.051 -0.577 1.00 0.00 O ATOM 225 CG2 THR A 18 6.098 5.461 -2.026 1.00 0.00 C ATOM 0 H THR A 18 6.432 1.224 -1.897 1.00 0.00 H new ATOM 0 HA THR A 18 4.668 3.410 -0.950 1.00 0.00 H new ATOM 0 HB THR A 18 7.130 3.669 -2.624 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.032 4.696 -0.668 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.973 6.109 -2.087 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.544 5.511 -2.963 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.458 5.791 -1.208 1.00 0.00 H new ATOM 233 N CYS A 19 3.685 3.638 -3.333 1.00 0.00 N ATOM 234 CA CYS A 19 2.815 3.448 -4.502 1.00 0.00 C ATOM 235 C CYS A 19 2.531 4.748 -5.283 1.00 0.00 C ATOM 236 O CYS A 19 2.782 5.854 -4.799 1.00 0.00 O ATOM 237 CB CYS A 19 1.522 2.771 -4.017 1.00 0.00 C ATOM 238 SG CYS A 19 0.772 1.831 -5.375 1.00 0.00 S ATOM 0 H CYS A 19 3.428 4.444 -2.763 1.00 0.00 H new ATOM 0 HA CYS A 19 3.331 2.814 -5.223 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.740 2.107 -3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.822 3.523 -3.653 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.193 1.094 -4.911 1.00 0.00 H new ATOM 244 N LEU A 20 1.979 4.608 -6.495 1.00 0.00 N ATOM 245 CA LEU A 20 1.584 5.713 -7.382 1.00 0.00 C ATOM 246 C LEU A 20 0.221 6.338 -7.003 1.00 0.00 C ATOM 247 O LEU A 20 -0.041 7.494 -7.337 1.00 0.00 O ATOM 248 CB LEU A 20 1.595 5.169 -8.826 1.00 0.00 C ATOM 249 CG LEU A 20 1.318 6.199 -9.941 1.00 0.00 C ATOM 250 CD1 LEU A 20 2.344 7.336 -9.962 1.00 0.00 C ATOM 251 CD2 LEU A 20 1.360 5.501 -11.301 1.00 0.00 C ATOM 0 H LEU A 20 1.788 3.692 -6.900 1.00 0.00 H new ATOM 0 HA LEU A 20 2.294 6.533 -7.279 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.567 4.713 -9.014 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.851 4.375 -8.899 1.00 0.00 H new ATOM 0 HG LEU A 20 0.336 6.626 -9.739 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.101 8.031 -10.766 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.323 7.863 -9.008 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.340 6.925 -10.127 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.164 6.228 -12.089 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.344 5.058 -11.452 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.601 4.719 -11.332 1.00 0.00 H new ATOM 263 N SER A 21 -0.637 5.595 -6.294 1.00 0.00 N ATOM 264 CA SER A 21 -1.969 6.035 -5.849 1.00 0.00 C ATOM 265 C SER A 21 -2.295 5.530 -4.443 1.00 0.00 C ATOM 266 O SER A 21 -1.972 4.391 -4.088 1.00 0.00 O ATOM 267 CB SER A 21 -3.034 5.553 -6.842 1.00 0.00 C ATOM 268 OG SER A 21 -4.340 5.836 -6.359 1.00 0.00 O ATOM 0 H SER A 21 -0.419 4.642 -6.004 1.00 0.00 H new ATOM 0 HA SER A 21 -1.966 7.124 -5.814 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.885 6.039 -7.806 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.926 4.481 -7.005 1.00 0.00 H new ATOM 0 HG SER A 21 -5.004 5.522 -7.008 1.00 0.00 H new ATOM 274 N LYS A 22 -2.995 6.354 -3.651 1.00 0.00 N ATOM 275 CA LYS A 22 -3.516 5.984 -2.324 1.00 0.00 C ATOM 276 C LYS A 22 -4.575 4.873 -2.414 1.00 0.00 C ATOM 277 O LYS A 22 -4.661 4.040 -1.515 1.00 0.00 O ATOM 278 CB LYS A 22 -4.046 7.256 -1.638 1.00 0.00 C ATOM 279 CG LYS A 22 -4.441 7.022 -0.169 1.00 0.00 C ATOM 280 CD LYS A 22 -4.884 8.339 0.490 1.00 0.00 C ATOM 281 CE LYS A 22 -5.407 8.137 1.921 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.334 7.757 2.876 1.00 0.00 N ATOM 0 H LYS A 22 -3.220 7.313 -3.917 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.714 5.565 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.283 8.033 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.912 7.626 -2.188 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.250 6.293 -0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.597 6.602 0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.043 9.032 0.509 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.664 8.800 -0.116 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.883 9.056 2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.175 7.363 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.741 7.634 3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.896 6.865 2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.613 8.506 2.904 1.00 0.00 H new ATOM 296 N GLY A 23 -5.321 4.798 -3.521 1.00 0.00 N ATOM 297 CA GLY A 23 -6.256 3.700 -3.800 1.00 0.00 C ATOM 298 C GLY A 23 -5.539 2.366 -4.037 1.00 0.00 C ATOM 299 O GLY A 23 -5.923 1.344 -3.470 1.00 0.00 O ATOM 0 H GLY A 23 -5.293 5.504 -4.257 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.947 3.594 -2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.853 3.949 -4.677 1.00 0.00 H new ATOM 303 N HIS A 24 -4.439 2.376 -4.795 1.00 0.00 N ATOM 304 CA HIS A 24 -3.595 1.192 -4.998 1.00 0.00 C ATOM 305 C HIS A 24 -2.873 0.774 -3.701 1.00 0.00 C ATOM 306 O HIS A 24 -2.773 -0.419 -3.407 1.00 0.00 O ATOM 307 CB HIS A 24 -2.591 1.467 -6.128 1.00 0.00 C ATOM 308 CG HIS A 24 -3.182 1.742 -7.492 1.00 0.00 C ATOM 309 ND1 HIS A 24 -4.497 1.600 -7.886 1.00 0.00 N ATOM 310 CD2 HIS A 24 -2.486 2.188 -8.584 1.00 0.00 C ATOM 311 CE1 HIS A 24 -4.591 1.958 -9.178 1.00 0.00 C ATOM 312 NE2 HIS A 24 -3.385 2.327 -9.651 1.00 0.00 N ATOM 0 H HIS A 24 -4.107 3.206 -5.287 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.234 0.357 -5.283 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.978 2.321 -5.841 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.924 0.609 -6.210 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.427 2.397 -8.617 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.504 1.951 -9.755 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.169 2.644 -10.596 1.00 0.00 H new ATOM 320 N LEU A 25 -2.454 1.738 -2.871 1.00 0.00 N ATOM 321 CA LEU A 25 -1.917 1.473 -1.531 1.00 0.00 C ATOM 322 C LEU A 25 -2.970 0.854 -0.590 1.00 0.00 C ATOM 323 O LEU A 25 -2.654 -0.076 0.150 1.00 0.00 O ATOM 324 CB LEU A 25 -1.326 2.777 -0.964 1.00 0.00 C ATOM 325 CG LEU A 25 -0.744 2.643 0.454 1.00 0.00 C ATOM 326 CD1 LEU A 25 0.382 1.614 0.526 1.00 0.00 C ATOM 327 CD2 LEU A 25 -0.186 3.988 0.918 1.00 0.00 C ATOM 0 H LEU A 25 -2.478 2.729 -3.112 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.125 0.728 -1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.542 3.129 -1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.104 3.541 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.560 2.313 1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.758 1.557 1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.003 0.638 0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.190 1.911 -0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.224 3.885 1.923 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.601 4.310 0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.985 4.730 0.927 1.00 0.00 H new ATOM 339 N LYS A 26 -4.234 1.294 -0.653 1.00 0.00 N ATOM 340 CA LYS A 26 -5.340 0.670 0.092 1.00 0.00 C ATOM 341 C LYS A 26 -5.545 -0.790 -0.328 1.00 0.00 C ATOM 342 O LYS A 26 -5.681 -1.652 0.537 1.00 0.00 O ATOM 343 CB LYS A 26 -6.616 1.516 -0.068 1.00 0.00 C ATOM 344 CG LYS A 26 -7.754 1.021 0.841 1.00 0.00 C ATOM 345 CD LYS A 26 -9.011 1.905 0.767 1.00 0.00 C ATOM 346 CE LYS A 26 -9.681 1.846 -0.613 1.00 0.00 C ATOM 347 NZ LYS A 26 -10.938 2.642 -0.643 1.00 0.00 N ATOM 0 H LYS A 26 -4.520 2.092 -1.221 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.086 0.645 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.392 2.557 0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.943 1.486 -1.107 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.017 0.001 0.561 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.400 0.988 1.871 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.723 1.586 1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.742 2.936 0.994 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.992 2.223 -1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.899 0.809 -0.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.365 2.581 -1.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.604 2.266 0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.725 3.636 -0.423 1.00 0.00 H new ATOM 361 N VAL A 27 -5.480 -1.092 -1.629 1.00 0.00 N ATOM 362 CA VAL A 27 -5.545 -2.472 -2.157 1.00 0.00 C ATOM 363 C VAL A 27 -4.348 -3.322 -1.698 1.00 0.00 C ATOM 364 O VAL A 27 -4.540 -4.481 -1.337 1.00 0.00 O ATOM 365 CB VAL A 27 -5.700 -2.469 -3.694 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.626 -3.873 -4.311 1.00 0.00 C ATOM 367 CG2 VAL A 27 -7.062 -1.884 -4.094 1.00 0.00 C ATOM 0 H VAL A 27 -5.380 -0.384 -2.357 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.434 -2.943 -1.739 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.871 -1.868 -4.067 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.742 -3.802 -5.392 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.661 -4.322 -4.078 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.423 -4.493 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.155 -1.889 -5.180 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.859 -2.487 -3.658 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.140 -0.860 -3.728 1.00 0.00 H new ATOM 377 N HIS A 28 -3.137 -2.755 -1.620 1.00 0.00 N ATOM 378 CA HIS A 28 -1.976 -3.425 -1.014 1.00 0.00 C ATOM 379 C HIS A 28 -2.242 -3.777 0.460 1.00 0.00 C ATOM 380 O HIS A 28 -2.126 -4.942 0.845 1.00 0.00 O ATOM 381 CB HIS A 28 -0.715 -2.557 -1.182 1.00 0.00 C ATOM 382 CG HIS A 28 0.491 -3.044 -0.407 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.491 -3.856 -0.883 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.818 -2.725 0.883 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.395 -4.035 0.092 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.024 -3.376 1.217 1.00 0.00 N ATOM 0 H HIS A 28 -2.933 -1.820 -1.974 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.805 -4.367 -1.535 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.458 -2.514 -2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.946 -1.539 -0.868 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.538 -4.256 -1.820 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.248 -2.082 1.537 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.295 -4.624 -0.006 1.00 0.00 H new ATOM 394 N ILE A 29 -2.657 -2.810 1.284 1.00 0.00 N ATOM 395 CA ILE A 29 -2.916 -3.029 2.719 1.00 0.00 C ATOM 396 C ILE A 29 -4.053 -4.047 2.938 1.00 0.00 C ATOM 397 O ILE A 29 -3.958 -4.899 3.821 1.00 0.00 O ATOM 398 CB ILE A 29 -3.168 -1.675 3.431 1.00 0.00 C ATOM 399 CG1 ILE A 29 -1.884 -0.807 3.398 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.611 -1.897 4.889 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.092 0.653 3.822 1.00 0.00 C ATOM 0 H ILE A 29 -2.824 -1.851 0.979 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.030 -3.471 3.174 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.967 -1.155 2.901 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.138 -1.259 4.052 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.475 -0.824 2.388 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.782 -0.933 5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.533 -2.478 4.905 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.832 -2.437 5.428 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.143 1.186 3.769 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.812 1.127 3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.470 0.685 4.844 1.00 0.00 H new ATOM 413 N GLU A 30 -5.089 -4.024 2.098 1.00 0.00 N ATOM 414 CA GLU A 30 -6.249 -4.924 2.169 1.00 0.00 C ATOM 415 C GLU A 30 -5.927 -6.395 1.824 1.00 0.00 C ATOM 416 O GLU A 30 -6.646 -7.288 2.282 1.00 0.00 O ATOM 417 CB GLU A 30 -7.338 -4.351 1.238 1.00 0.00 C ATOM 418 CG GLU A 30 -8.669 -5.120 1.170 1.00 0.00 C ATOM 419 CD GLU A 30 -9.393 -5.274 2.525 1.00 0.00 C ATOM 420 OE1 GLU A 30 -9.183 -4.462 3.458 1.00 0.00 O ATOM 421 OE2 GLU A 30 -10.215 -6.211 2.669 1.00 0.00 O ATOM 0 H GLU A 30 -5.149 -3.360 1.326 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.594 -4.961 3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.552 -3.330 1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.927 -4.294 0.230 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.334 -4.608 0.474 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.480 -6.112 0.759 1.00 0.00 H new ATOM 428 N ARG A 31 -4.870 -6.669 1.040 1.00 0.00 N ATOM 429 CA ARG A 31 -4.588 -8.004 0.468 1.00 0.00 C ATOM 430 C ARG A 31 -3.262 -8.620 0.922 1.00 0.00 C ATOM 431 O ARG A 31 -3.163 -9.845 1.010 1.00 0.00 O ATOM 432 CB ARG A 31 -4.637 -7.923 -1.069 1.00 0.00 C ATOM 433 CG ARG A 31 -6.033 -7.558 -1.604 1.00 0.00 C ATOM 434 CD ARG A 31 -6.060 -7.485 -3.136 1.00 0.00 C ATOM 435 NE ARG A 31 -5.877 -8.810 -3.762 1.00 0.00 N ATOM 436 CZ ARG A 31 -5.722 -9.060 -5.052 1.00 0.00 C ATOM 437 NH1 ARG A 31 -5.718 -8.113 -5.947 1.00 0.00 N ATOM 438 NH2 ARG A 31 -5.567 -10.283 -5.471 1.00 0.00 N ATOM 0 H ARG A 31 -4.179 -5.965 0.781 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.363 -8.670 0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.916 -7.181 -1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.332 -8.882 -1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.757 -8.298 -1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.340 -6.598 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.010 -7.060 -3.461 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.275 -6.811 -3.480 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.869 -9.615 -3.136 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.837 -7.141 -5.662 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.596 -8.344 -6.933 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.565 -11.054 -4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.448 -10.470 -6.467 1.00 0.00 H new ATOM 452 N VAL A 32 -2.252 -7.797 1.209 1.00 0.00 N ATOM 453 CA VAL A 32 -0.872 -8.240 1.492 1.00 0.00 C ATOM 454 C VAL A 32 -0.607 -8.430 2.995 1.00 0.00 C ATOM 455 O VAL A 32 0.318 -9.150 3.373 1.00 0.00 O ATOM 456 CB VAL A 32 0.141 -7.277 0.823 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.602 -7.706 0.999 1.00 0.00 C ATOM 458 CG2 VAL A 32 -0.110 -7.191 -0.693 1.00 0.00 C ATOM 0 H VAL A 32 -2.365 -6.784 1.254 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.738 -9.229 1.053 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.013 -6.319 1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.255 -6.986 0.505 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.844 -7.747 2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.748 -8.691 0.556 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.612 -6.510 -1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.001 -8.181 -1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.119 -6.822 -0.874 1.00 0.00 H new ATOM 468 N HIS A 33 -1.436 -7.841 3.865 1.00 0.00 N ATOM 469 CA HIS A 33 -1.257 -7.814 5.316 1.00 0.00 C ATOM 470 C HIS A 33 -2.517 -8.315 6.039 1.00 0.00 C ATOM 471 O HIS A 33 -3.636 -7.854 5.793 1.00 0.00 O ATOM 472 CB HIS A 33 -0.842 -6.399 5.745 1.00 0.00 C ATOM 473 CG HIS A 33 0.462 -5.970 5.115 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.686 -6.575 5.283 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.635 -4.961 4.210 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.580 -5.953 4.502 1.00 0.00 C ATOM 477 NE2 HIS A 33 1.994 -4.933 3.830 1.00 0.00 N ATOM 0 H HIS A 33 -2.280 -7.353 3.564 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.459 -8.499 5.604 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.626 -5.693 5.470 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.748 -6.363 6.830 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.137 -4.298 3.847 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.622 -6.227 4.420 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.441 -4.282 3.185 1.00 0.00 H new