USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 183 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 15 CYS SG : rot -147:sc= -1.21 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.103 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.14 K(o=-13,f=-13!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.39! C(o=-13!,f=-15!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0.0205 K(o=0.02,f=-0.78) USER MOD Single : A 26 GLN : amide:sc= -3.58! C(o=-3.6!,f=-6.7!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 75:sc= 0.14 USER MOD Single : A 32 GLN : amide:sc= -0.0405 X(o=-0.04,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.375 -3.554 0.721 1.00 0.00 N ATOM 125 CA PRO A 12 -11.053 -4.139 -0.584 1.00 0.00 C ATOM 126 C PRO A 12 -9.931 -3.388 -1.294 1.00 0.00 C ATOM 127 O PRO A 12 -9.427 -3.836 -2.325 1.00 0.00 O ATOM 128 CB PRO A 12 -12.362 -4.006 -1.366 1.00 0.00 C ATOM 129 CG PRO A 12 -13.068 -2.858 -0.730 1.00 0.00 C ATOM 130 CD PRO A 12 -12.692 -2.896 0.726 1.00 0.00 C ATOM 0 HA PRO A 12 -10.697 -5.165 -0.494 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.174 -3.819 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.955 -4.919 -1.304 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.768 -1.914 -1.186 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.147 -2.945 -0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.639 -1.895 1.154 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.419 -3.456 1.314 1.00 0.00 H new ATOM 138 N TYR A 13 -9.544 -2.247 -0.737 1.00 0.00 N ATOM 139 CA TYR A 13 -8.482 -1.433 -1.318 1.00 0.00 C ATOM 140 C TYR A 13 -7.158 -1.673 -0.600 1.00 0.00 C ATOM 141 O TYR A 13 -7.127 -1.897 0.610 1.00 0.00 O ATOM 142 CB TYR A 13 -8.852 0.049 -1.250 1.00 0.00 C ATOM 143 CG TYR A 13 -10.178 0.373 -1.900 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.360 0.332 -1.171 1.00 0.00 C ATOM 145 CD2 TYR A 13 -10.249 0.720 -3.244 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.574 0.627 -1.761 1.00 0.00 C ATOM 147 CE2 TYR A 13 -11.458 1.018 -3.841 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.618 0.969 -3.096 1.00 0.00 C ATOM 149 OH TYR A 13 -13.824 1.264 -3.688 1.00 0.00 O ATOM 0 H TYR A 13 -9.950 -1.864 0.117 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.366 -1.723 -2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.884 0.359 -0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.068 0.633 -1.732 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.329 0.065 -0.125 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.343 0.757 -3.831 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.483 0.590 -1.180 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.495 1.288 -4.886 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.680 1.486 -4.632 1.00 0.00 H new ATOM 159 N GLU A 14 -6.065 -1.622 -1.355 1.00 0.00 N ATOM 160 CA GLU A 14 -4.737 -1.833 -0.791 1.00 0.00 C ATOM 161 C GLU A 14 -3.703 -0.954 -1.490 1.00 0.00 C ATOM 162 O GLU A 14 -3.569 -0.987 -2.714 1.00 0.00 O ATOM 163 CB GLU A 14 -4.336 -3.304 -0.910 1.00 0.00 C ATOM 164 CG GLU A 14 -3.173 -3.693 -0.012 1.00 0.00 C ATOM 165 CD GLU A 14 -2.619 -5.067 -0.337 1.00 0.00 C ATOM 166 OE1 GLU A 14 -2.411 -5.353 -1.535 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.395 -5.855 0.605 1.00 0.00 O ATOM 0 H GLU A 14 -6.073 -1.437 -2.358 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.770 -1.557 0.263 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.196 -3.927 -0.666 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.071 -3.517 -1.946 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.379 -2.953 -0.111 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.499 -3.674 1.028 1.00 0.00 H new ATOM 174 N CYS A 15 -2.975 -0.169 -0.704 1.00 0.00 N ATOM 175 CA CYS A 15 -1.953 0.720 -1.245 1.00 0.00 C ATOM 176 C CYS A 15 -0.923 -0.064 -2.054 1.00 0.00 C ATOM 177 O CYS A 15 -0.315 -1.009 -1.553 1.00 0.00 O ATOM 178 CB CYS A 15 -1.258 1.481 -0.114 1.00 0.00 C ATOM 179 SG CYS A 15 -0.630 3.121 -0.598 1.00 0.00 S ATOM 0 H CYS A 15 -3.073 -0.130 0.310 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.442 1.434 -1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.958 1.601 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.427 0.881 0.257 1.00 0.00 H new ATOM 0 HG CYS A 15 0.460 3.380 0.062 1.00 0.00 H new ATOM 184 N SER A 16 -0.734 0.337 -3.307 1.00 0.00 N ATOM 185 CA SER A 16 0.220 -0.329 -4.186 1.00 0.00 C ATOM 186 C SER A 16 1.629 0.212 -3.969 1.00 0.00 C ATOM 187 O SER A 16 2.453 0.218 -4.884 1.00 0.00 O ATOM 188 CB SER A 16 -0.189 -0.145 -5.649 1.00 0.00 C ATOM 189 OG SER A 16 0.120 1.160 -6.105 1.00 0.00 O ATOM 0 H SER A 16 -1.228 1.119 -3.736 1.00 0.00 H new ATOM 0 HA SER A 16 0.217 -1.392 -3.945 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.324 -0.881 -6.268 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.258 -0.327 -5.757 1.00 0.00 H new ATOM 0 HG SER A 16 -0.150 1.251 -7.043 1.00 0.00 H new ATOM 195 N VAL A 17 1.901 0.665 -2.749 1.00 0.00 N ATOM 196 CA VAL A 17 3.211 1.208 -2.409 1.00 0.00 C ATOM 197 C VAL A 17 3.759 0.566 -1.139 1.00 0.00 C ATOM 198 O VAL A 17 4.699 -0.227 -1.188 1.00 0.00 O ATOM 199 CB VAL A 17 3.153 2.735 -2.215 1.00 0.00 C ATOM 200 CG1 VAL A 17 4.510 3.270 -1.784 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.683 3.416 -3.492 1.00 0.00 C ATOM 0 H VAL A 17 1.231 0.667 -1.980 1.00 0.00 H new ATOM 0 HA VAL A 17 3.874 0.980 -3.244 1.00 0.00 H new ATOM 0 HB VAL A 17 2.434 2.957 -1.426 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.450 4.350 -1.652 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.802 2.805 -0.843 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.252 3.039 -2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.648 4.494 -3.337 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.376 3.188 -4.302 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.688 3.054 -3.752 1.00 0.00 H new ATOM 211 N CYS A 18 3.164 0.913 -0.003 1.00 0.00 N ATOM 212 CA CYS A 18 3.591 0.372 1.281 1.00 0.00 C ATOM 213 C CYS A 18 2.877 -0.943 1.582 1.00 0.00 C ATOM 214 O CYS A 18 3.438 -1.836 2.215 1.00 0.00 O ATOM 215 CB CYS A 18 3.319 1.380 2.399 1.00 0.00 C ATOM 216 SG CYS A 18 1.594 1.963 2.471 1.00 0.00 S ATOM 0 H CYS A 18 2.384 1.567 0.054 1.00 0.00 H new ATOM 0 HA CYS A 18 4.663 0.179 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.578 0.925 3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.977 2.239 2.267 1.00 0.00 H new ATOM 0 HG CYS A 18 1.463 2.810 3.448 1.00 0.00 H new ATOM 221 N GLY A 19 1.634 -1.054 1.121 1.00 0.00 N ATOM 222 CA GLY A 19 0.864 -2.262 1.350 1.00 0.00 C ATOM 223 C GLY A 19 -0.185 -2.085 2.430 1.00 0.00 C ATOM 224 O GLY A 19 -0.460 -3.008 3.197 1.00 0.00 O ATOM 0 H GLY A 19 1.148 -0.329 0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.378 -2.561 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.538 -3.071 1.632 1.00 0.00 H new ATOM 228 N LYS A 20 -0.773 -0.895 2.491 1.00 0.00 N ATOM 229 CA LYS A 20 -1.798 -0.598 3.485 1.00 0.00 C ATOM 230 C LYS A 20 -3.172 -1.054 3.003 1.00 0.00 C ATOM 231 O LYS A 20 -3.311 -1.571 1.895 1.00 0.00 O ATOM 232 CB LYS A 20 -1.824 0.902 3.788 1.00 0.00 C ATOM 233 CG LYS A 20 -2.269 1.228 5.203 1.00 0.00 C ATOM 234 CD LYS A 20 -1.712 2.563 5.669 1.00 0.00 C ATOM 235 CE LYS A 20 -1.863 2.736 7.172 1.00 0.00 C ATOM 236 NZ LYS A 20 -2.020 4.168 7.552 1.00 0.00 N ATOM 0 H LYS A 20 -0.557 -0.120 1.864 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.553 -1.143 4.397 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.828 1.315 3.625 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.493 1.395 3.083 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.358 1.252 5.247 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.940 0.439 5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.659 2.634 5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.229 3.373 5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.729 2.171 7.517 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.990 2.320 7.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.120 4.244 8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.182 4.703 7.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.867 4.558 7.092 1.00 0.00 H new ATOM 250 N ALA A 21 -4.184 -0.857 3.842 1.00 0.00 N ATOM 251 CA ALA A 21 -5.546 -1.245 3.499 1.00 0.00 C ATOM 252 C ALA A 21 -6.552 -0.212 3.996 1.00 0.00 C ATOM 253 O ALA A 21 -6.498 0.218 5.149 1.00 0.00 O ATOM 254 CB ALA A 21 -5.866 -2.616 4.076 1.00 0.00 C ATOM 0 H ALA A 21 -4.086 -0.431 4.764 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.621 -1.294 2.413 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.887 -2.893 3.812 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.173 -3.353 3.669 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.768 -2.586 5.161 1.00 0.00 H new ATOM 260 N PHE A 22 -7.470 0.183 3.119 1.00 0.00 N ATOM 261 CA PHE A 22 -8.487 1.167 3.469 1.00 0.00 C ATOM 262 C PHE A 22 -9.867 0.711 3.006 1.00 0.00 C ATOM 263 O PHE A 22 -9.994 -0.014 2.019 1.00 0.00 O ATOM 264 CB PHE A 22 -8.150 2.524 2.846 1.00 0.00 C ATOM 265 CG PHE A 22 -6.708 2.914 3.002 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.732 2.345 2.201 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.329 3.849 3.951 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.404 2.702 2.342 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.003 4.211 4.097 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.039 3.635 3.292 1.00 0.00 C ATOM 0 H PHE A 22 -7.530 -0.163 2.162 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.502 1.267 4.554 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.399 2.499 1.785 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.777 3.290 3.303 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.012 1.614 1.457 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.078 4.301 4.584 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.653 2.252 1.710 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.721 4.943 4.839 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.002 3.914 3.406 1.00 0.00 H new ATOM 280 N SER A 23 -10.899 1.141 3.725 1.00 0.00 N ATOM 281 CA SER A 23 -12.270 0.773 3.391 1.00 0.00 C ATOM 282 C SER A 23 -12.796 1.625 2.240 1.00 0.00 C ATOM 283 O SER A 23 -13.518 1.137 1.370 1.00 0.00 O ATOM 284 CB SER A 23 -13.175 0.933 4.614 1.00 0.00 C ATOM 285 OG SER A 23 -14.228 -0.015 4.597 1.00 0.00 O ATOM 0 H SER A 23 -10.812 1.745 4.543 1.00 0.00 H new ATOM 0 HA SER A 23 -12.274 -0.271 3.078 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.587 0.812 5.524 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.589 1.941 4.634 1.00 0.00 H new ATOM 0 HG SER A 23 -14.791 0.107 5.390 1.00 0.00 H new ATOM 291 N HIS A 24 -12.428 2.903 2.242 1.00 0.00 N ATOM 292 CA HIS A 24 -12.862 3.825 1.198 1.00 0.00 C ATOM 293 C HIS A 24 -11.729 4.104 0.215 1.00 0.00 C ATOM 294 O HIS A 24 -10.596 3.667 0.419 1.00 0.00 O ATOM 295 CB HIS A 24 -13.352 5.135 1.816 1.00 0.00 C ATOM 296 CG HIS A 24 -14.532 5.726 1.108 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.428 6.773 0.217 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.847 5.411 1.164 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.628 7.077 -0.244 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.507 6.264 0.314 1.00 0.00 N ATOM 0 H HIS A 24 -11.831 3.323 2.954 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.684 3.359 0.655 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.615 4.959 2.859 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.536 5.858 1.810 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.294 4.633 1.765 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.852 7.857 -0.956 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.512 6.269 0.142 1.00 0.00 H new ATOM 308 N ARG A 25 -12.043 4.834 -0.851 1.00 0.00 N ATOM 309 CA ARG A 25 -11.052 5.169 -1.866 1.00 0.00 C ATOM 310 C ARG A 25 -10.307 6.449 -1.496 1.00 0.00 C ATOM 311 O ARG A 25 -9.078 6.496 -1.537 1.00 0.00 O ATOM 312 CB ARG A 25 -11.723 5.333 -3.230 1.00 0.00 C ATOM 313 CG ARG A 25 -11.804 4.042 -4.029 1.00 0.00 C ATOM 314 CD ARG A 25 -12.437 4.269 -5.393 1.00 0.00 C ATOM 315 NE ARG A 25 -11.636 5.162 -6.226 1.00 0.00 N ATOM 316 CZ ARG A 25 -10.476 4.813 -6.773 1.00 0.00 C ATOM 317 NH1 ARG A 25 -9.986 3.597 -6.575 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.806 5.681 -7.519 1.00 0.00 N ATOM 0 H ARG A 25 -12.976 5.204 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.332 4.352 -1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.730 5.724 -3.085 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.173 6.075 -3.809 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.804 3.628 -4.155 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.386 3.306 -3.475 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.558 3.312 -5.900 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.434 4.690 -5.264 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.986 6.105 -6.397 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.499 2.927 -6.002 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.096 3.331 -6.996 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.181 6.617 -7.673 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.916 5.413 -7.938 1.00 0.00 H new ATOM 332 N GLN A 26 -11.061 7.483 -1.137 1.00 0.00 N ATOM 333 CA GLN A 26 -10.471 8.763 -0.762 1.00 0.00 C ATOM 334 C GLN A 26 -9.380 8.574 0.286 1.00 0.00 C ATOM 335 O GLN A 26 -8.300 9.155 0.184 1.00 0.00 O ATOM 336 CB GLN A 26 -11.550 9.708 -0.228 1.00 0.00 C ATOM 337 CG GLN A 26 -11.167 11.177 -0.310 1.00 0.00 C ATOM 338 CD GLN A 26 -10.386 11.645 0.902 1.00 0.00 C ATOM 339 OE1 GLN A 26 -10.028 10.848 1.770 1.00 0.00 O ATOM 340 NE2 GLN A 26 -10.116 12.943 0.967 1.00 0.00 N ATOM 0 H GLN A 26 -12.080 7.460 -1.098 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.021 9.202 -1.652 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.471 9.549 -0.790 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -11.762 9.454 0.810 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.572 11.344 -1.208 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.070 11.779 -0.410 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.432 13.567 0.225 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.592 13.316 1.759 1.00 0.00 H new ATOM 349 N SER A 27 -9.670 7.758 1.295 1.00 0.00 N ATOM 350 CA SER A 27 -8.715 7.495 2.364 1.00 0.00 C ATOM 351 C SER A 27 -7.392 6.986 1.799 1.00 0.00 C ATOM 352 O SER A 27 -6.317 7.378 2.255 1.00 0.00 O ATOM 353 CB SER A 27 -9.288 6.474 3.349 1.00 0.00 C ATOM 354 OG SER A 27 -10.261 7.068 4.191 1.00 0.00 O ATOM 0 H SER A 27 -10.559 7.268 1.394 1.00 0.00 H new ATOM 0 HA SER A 27 -8.529 8.432 2.889 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.735 5.645 2.800 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.483 6.058 3.955 1.00 0.00 H new ATOM 0 HG SER A 27 -10.613 6.395 4.810 1.00 0.00 H new ATOM 360 N LEU A 28 -7.480 6.111 0.804 1.00 0.00 N ATOM 361 CA LEU A 28 -6.291 5.547 0.174 1.00 0.00 C ATOM 362 C LEU A 28 -5.573 6.595 -0.671 1.00 0.00 C ATOM 363 O LEU A 28 -4.356 6.753 -0.579 1.00 0.00 O ATOM 364 CB LEU A 28 -6.670 4.347 -0.695 1.00 0.00 C ATOM 365 CG LEU A 28 -5.612 3.882 -1.697 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.363 3.406 -0.972 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.168 2.780 -2.586 1.00 0.00 C ATOM 0 H LEU A 28 -8.362 5.776 0.416 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.615 5.217 0.962 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.912 3.511 -0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.578 4.594 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.340 4.728 -2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.622 3.079 -1.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.953 4.223 -0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.618 2.574 -0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.402 2.461 -3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.469 1.932 -1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.033 3.155 -3.133 1.00 0.00 H new ATOM 379 N SER A 29 -6.336 7.309 -1.492 1.00 0.00 N ATOM 380 CA SER A 29 -5.772 8.341 -2.355 1.00 0.00 C ATOM 381 C SER A 29 -4.995 9.368 -1.537 1.00 0.00 C ATOM 382 O SER A 29 -3.828 9.643 -1.812 1.00 0.00 O ATOM 383 CB SER A 29 -6.882 9.036 -3.145 1.00 0.00 C ATOM 384 OG SER A 29 -7.690 8.092 -3.827 1.00 0.00 O ATOM 0 H SER A 29 -7.346 7.192 -1.578 1.00 0.00 H new ATOM 0 HA SER A 29 -5.084 7.862 -3.052 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.500 9.626 -2.468 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.443 9.729 -3.862 1.00 0.00 H new ATOM 0 HG SER A 29 -8.285 7.648 -3.187 1.00 0.00 H new ATOM 390 N VAL A 30 -5.653 9.932 -0.528 1.00 0.00 N ATOM 391 CA VAL A 30 -5.025 10.928 0.332 1.00 0.00 C ATOM 392 C VAL A 30 -3.808 10.350 1.046 1.00 0.00 C ATOM 393 O VAL A 30 -2.811 11.041 1.254 1.00 0.00 O ATOM 394 CB VAL A 30 -6.015 11.467 1.382 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.326 12.460 2.305 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.217 12.104 0.702 1.00 0.00 C ATOM 0 H VAL A 30 -6.620 9.716 -0.287 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.708 11.748 -0.313 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.368 10.631 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.041 12.830 3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.500 11.967 2.818 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.942 13.295 1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.906 12.479 1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.884 12.929 0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.723 11.360 0.087 1.00 0.00 H new ATOM 406 N HIS A 31 -3.898 9.077 1.418 1.00 0.00 N ATOM 407 CA HIS A 31 -2.803 8.404 2.108 1.00 0.00 C ATOM 408 C HIS A 31 -1.572 8.308 1.212 1.00 0.00 C ATOM 409 O HIS A 31 -0.501 8.802 1.559 1.00 0.00 O ATOM 410 CB HIS A 31 -3.235 7.006 2.552 1.00 0.00 C ATOM 411 CG HIS A 31 -2.098 6.039 2.677 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.254 6.007 3.767 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.668 5.064 1.842 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.353 5.056 3.596 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.583 4.468 2.436 1.00 0.00 N ATOM 0 H HIS A 31 -4.717 8.491 1.254 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.545 8.993 2.988 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.745 7.080 3.512 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.958 6.614 1.837 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.098 4.803 0.886 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.437 4.803 4.287 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.042 3.696 2.045 1.00 0.00 H new ATOM 423 N GLN A 32 -1.735 7.669 0.058 1.00 0.00 N ATOM 424 CA GLN A 32 -0.636 7.508 -0.887 1.00 0.00 C ATOM 425 C GLN A 32 0.223 8.766 -0.942 1.00 0.00 C ATOM 426 O GLN A 32 1.426 8.697 -1.197 1.00 0.00 O ATOM 427 CB GLN A 32 -1.178 7.184 -2.281 1.00 0.00 C ATOM 428 CG GLN A 32 -1.453 5.705 -2.499 1.00 0.00 C ATOM 429 CD GLN A 32 -2.115 5.425 -3.833 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.477 4.934 -4.765 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.402 5.736 -3.933 1.00 0.00 N ATOM 0 H GLN A 32 -2.616 7.255 -0.245 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.014 6.681 -0.545 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.099 7.744 -2.443 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.462 7.526 -3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.515 5.152 -2.440 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.091 5.336 -1.696 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.892 6.141 -3.136 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.900 5.570 -4.807 1.00 0.00 H new ATOM 440 N ARG A 33 -0.401 9.914 -0.702 1.00 0.00 N ATOM 441 CA ARG A 33 0.307 11.189 -0.726 1.00 0.00 C ATOM 442 C ARG A 33 1.643 11.082 0.004 1.00 0.00 C ATOM 443 O ARG A 33 2.663 11.579 -0.473 1.00 0.00 O ATOM 444 CB ARG A 33 -0.549 12.284 -0.087 1.00 0.00 C ATOM 445 CG ARG A 33 -1.804 12.615 -0.878 1.00 0.00 C ATOM 446 CD ARG A 33 -2.464 13.887 -0.369 1.00 0.00 C ATOM 447 NE ARG A 33 -1.557 15.030 -0.413 1.00 0.00 N ATOM 448 CZ ARG A 33 -1.895 16.253 -0.019 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.114 16.489 0.447 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.014 17.242 -0.091 1.00 0.00 N ATOM 0 H ARG A 33 -1.396 9.988 -0.489 1.00 0.00 H new ATOM 0 HA ARG A 33 0.500 11.450 -1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.835 11.971 0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.052 13.187 0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.551 12.732 -1.932 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.508 11.786 -0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.348 14.102 -0.970 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.805 13.734 0.655 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.612 14.882 -0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.794 15.731 0.503 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.371 17.429 0.749 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.076 17.064 -0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.275 18.180 0.212 1.00 0.00 H new ATOM 464 N ILE A 34 1.628 10.431 1.162 1.00 0.00 N ATOM 465 CA ILE A 34 2.838 10.259 1.957 1.00 0.00 C ATOM 466 C ILE A 34 4.005 9.798 1.089 1.00 0.00 C ATOM 467 O ILE A 34 5.148 10.201 1.303 1.00 0.00 O ATOM 468 CB ILE A 34 2.626 9.241 3.093 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.359 7.849 2.517 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.476 9.680 3.988 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.180 6.782 3.575 1.00 0.00 C ATOM 0 H ILE A 34 0.792 10.014 1.571 1.00 0.00 H new ATOM 0 HA ILE A 34 3.071 11.232 2.390 1.00 0.00 H new ATOM 0 HB ILE A 34 3.533 9.196 3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.464 7.887 1.896 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.187 7.569 1.866 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.338 8.951 4.786 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.703 10.654 4.421 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.562 9.750 3.398 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.994 5.821 3.095 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.083 6.716 4.182 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.333 7.039 4.212 1.00 0.00 H new ATOM 483 N HIS A 35 3.707 8.953 0.107 1.00 0.00 N ATOM 484 CA HIS A 35 4.731 8.439 -0.795 1.00 0.00 C ATOM 485 C HIS A 35 5.135 9.497 -1.817 1.00 0.00 C ATOM 486 O HIS A 35 6.274 9.522 -2.283 1.00 0.00 O ATOM 487 CB HIS A 35 4.227 7.187 -1.513 1.00 0.00 C ATOM 488 CG HIS A 35 3.490 6.239 -0.617 1.00 0.00 C ATOM 489 ND1 HIS A 35 4.024 5.738 0.551 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.252 5.702 -0.723 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.147 4.933 1.124 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.063 4.894 0.371 1.00 0.00 N ATOM 0 H HIS A 35 2.766 8.610 -0.084 1.00 0.00 H new ATOM 0 HA HIS A 35 5.607 8.180 -0.200 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.571 7.486 -2.330 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.075 6.668 -1.959 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.951 5.955 0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.544 5.877 -1.520 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.292 4.398 2.051 1.00 0.00 H new