USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 182 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 16:sc= -1.91 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.00913 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.88 K(o=-12,f=-15!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.01! K(o=-12!,f=-11) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -121:sc= 0.0998 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -50:sc= 0.758 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -130:sc= -1.43 USER MOD Single : A 29 SER OG : rot 84:sc= 0.0559 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.306 -5.073 -4.238 1.00 0.00 N ATOM 134 CA PHE A 13 -5.603 -4.435 -5.345 1.00 0.00 C ATOM 135 C PHE A 13 -4.139 -4.192 -4.992 1.00 0.00 C ATOM 136 O PHE A 13 -3.830 -3.583 -3.968 1.00 0.00 O ATOM 137 CB PHE A 13 -6.278 -3.112 -5.711 1.00 0.00 C ATOM 138 CG PHE A 13 -7.725 -3.260 -6.086 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.699 -3.378 -5.108 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.111 -3.281 -7.416 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.031 -3.515 -5.450 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.442 -3.418 -7.765 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.403 -3.534 -6.780 1.00 0.00 C ATOM 0 HA PHE A 13 -5.645 -5.105 -6.203 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.198 -2.427 -4.867 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.740 -2.657 -6.543 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.414 -3.363 -4.066 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.363 -3.189 -8.190 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.780 -3.607 -4.678 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.729 -3.434 -8.806 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.444 -3.639 -7.049 1.00 0.00 H new ATOM 153 N GLU A 14 -3.242 -4.673 -5.847 1.00 0.00 N ATOM 154 CA GLU A 14 -1.811 -4.509 -5.625 1.00 0.00 C ATOM 155 C GLU A 14 -1.261 -3.348 -6.449 1.00 0.00 C ATOM 156 O GLU A 14 -1.756 -3.056 -7.538 1.00 0.00 O ATOM 157 CB GLU A 14 -1.066 -5.797 -5.979 1.00 0.00 C ATOM 158 CG GLU A 14 0.401 -5.781 -5.584 1.00 0.00 C ATOM 159 CD GLU A 14 1.216 -6.824 -6.323 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.685 -7.927 -6.572 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.386 -6.538 -6.653 1.00 0.00 O ATOM 0 H GLU A 14 -3.481 -5.179 -6.700 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.657 -4.287 -4.569 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.557 -6.637 -5.487 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.142 -5.967 -7.053 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.816 -4.793 -5.783 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.486 -5.952 -4.511 1.00 0.00 H new ATOM 168 N CYS A 15 -0.236 -2.688 -5.921 1.00 0.00 N ATOM 169 CA CYS A 15 0.382 -1.559 -6.605 1.00 0.00 C ATOM 170 C CYS A 15 1.359 -2.038 -7.675 1.00 0.00 C ATOM 171 O CYS A 15 2.376 -2.661 -7.368 1.00 0.00 O ATOM 172 CB CYS A 15 1.108 -0.662 -5.600 1.00 0.00 C ATOM 173 SG CYS A 15 1.731 0.896 -6.310 1.00 0.00 S ATOM 0 H CYS A 15 0.185 -2.916 -5.020 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.407 -0.985 -7.091 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.429 -0.429 -4.780 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.945 -1.215 -5.174 1.00 0.00 H new ATOM 0 HG CYS A 15 1.156 1.111 -7.456 1.00 0.00 H new ATOM 178 N THR A 16 1.043 -1.743 -8.932 1.00 0.00 N ATOM 179 CA THR A 16 1.892 -2.144 -10.047 1.00 0.00 C ATOM 180 C THR A 16 3.265 -1.489 -9.956 1.00 0.00 C ATOM 181 O THR A 16 4.213 -1.921 -10.612 1.00 0.00 O ATOM 182 CB THR A 16 1.250 -1.781 -11.400 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.114 -2.214 -11.427 1.00 0.00 O ATOM 184 CG2 THR A 16 2.014 -2.421 -12.550 1.00 0.00 C ATOM 0 H THR A 16 0.205 -1.228 -9.203 1.00 0.00 H new ATOM 0 HA THR A 16 2.005 -3.226 -9.986 1.00 0.00 H new ATOM 0 HB THR A 16 1.289 -0.698 -11.517 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.515 -1.978 -12.289 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.543 -2.151 -13.495 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.045 -2.066 -12.544 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.003 -3.505 -12.436 1.00 0.00 H new ATOM 192 N GLU A 17 3.365 -0.445 -9.140 1.00 0.00 N ATOM 193 CA GLU A 17 4.624 0.269 -8.964 1.00 0.00 C ATOM 194 C GLU A 17 5.563 -0.502 -8.040 1.00 0.00 C ATOM 195 O GLU A 17 6.628 -0.957 -8.458 1.00 0.00 O ATOM 196 CB GLU A 17 4.369 1.667 -8.399 1.00 0.00 C ATOM 197 CG GLU A 17 3.332 2.459 -9.178 1.00 0.00 C ATOM 198 CD GLU A 17 3.920 3.159 -10.387 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.600 2.487 -11.190 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.700 4.380 -10.530 1.00 0.00 O ATOM 0 H GLU A 17 2.590 -0.075 -8.590 1.00 0.00 H new ATOM 0 HA GLU A 17 5.099 0.361 -9.941 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.042 1.577 -7.363 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.307 2.223 -8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.537 1.788 -9.503 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.876 3.199 -8.520 1.00 0.00 H new ATOM 207 N CYS A 18 5.159 -0.644 -6.782 1.00 0.00 N ATOM 208 CA CYS A 18 5.963 -1.359 -5.798 1.00 0.00 C ATOM 209 C CYS A 18 5.458 -2.787 -5.617 1.00 0.00 C ATOM 210 O CYS A 18 6.243 -3.734 -5.581 1.00 0.00 O ATOM 211 CB CYS A 18 5.936 -0.623 -4.456 1.00 0.00 C ATOM 212 SG CYS A 18 4.267 -0.416 -3.755 1.00 0.00 S ATOM 0 H CYS A 18 4.280 -0.274 -6.420 1.00 0.00 H new ATOM 0 HA CYS A 18 6.989 -1.399 -6.163 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.553 -1.168 -3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.389 0.360 -4.584 1.00 0.00 H new ATOM 0 HG CYS A 18 3.478 0.091 -4.655 1.00 0.00 H new ATOM 217 N GLY A 19 4.142 -2.934 -5.503 1.00 0.00 N ATOM 218 CA GLY A 19 3.555 -4.250 -5.327 1.00 0.00 C ATOM 219 C GLY A 19 2.803 -4.379 -4.017 1.00 0.00 C ATOM 220 O GLY A 19 2.532 -5.488 -3.555 1.00 0.00 O ATOM 0 H GLY A 19 3.472 -2.166 -5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.875 -4.455 -6.154 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.342 -5.004 -5.367 1.00 0.00 H new ATOM 224 N LYS A 20 2.467 -3.244 -3.415 1.00 0.00 N ATOM 225 CA LYS A 20 1.742 -3.233 -2.150 1.00 0.00 C ATOM 226 C LYS A 20 0.275 -3.594 -2.360 1.00 0.00 C ATOM 227 O LYS A 20 -0.382 -3.062 -3.254 1.00 0.00 O ATOM 228 CB LYS A 20 1.851 -1.858 -1.488 1.00 0.00 C ATOM 229 CG LYS A 20 1.525 -1.869 -0.004 1.00 0.00 C ATOM 230 CD LYS A 20 2.146 -0.683 0.713 1.00 0.00 C ATOM 231 CE LYS A 20 1.965 -0.785 2.220 1.00 0.00 C ATOM 232 NZ LYS A 20 0.600 -0.369 2.644 1.00 0.00 N ATOM 0 H LYS A 20 2.685 -2.318 -3.783 1.00 0.00 H new ATOM 0 HA LYS A 20 2.191 -3.980 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.863 -1.477 -1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.178 -1.166 -1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.444 -1.852 0.132 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.887 -2.795 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.209 -0.629 0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.692 0.240 0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.147 -1.811 2.539 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.706 -0.160 2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.671 0.427 3.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.052 -0.075 1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.122 -1.168 3.108 1.00 0.00 H new ATOM 246 N ALA A 21 -0.232 -4.498 -1.529 1.00 0.00 N ATOM 247 CA ALA A 21 -1.622 -4.927 -1.622 1.00 0.00 C ATOM 248 C ALA A 21 -2.509 -4.120 -0.680 1.00 0.00 C ATOM 249 O ALA A 21 -2.201 -3.970 0.503 1.00 0.00 O ATOM 250 CB ALA A 21 -1.738 -6.412 -1.316 1.00 0.00 C ATOM 0 H ALA A 21 0.299 -4.948 -0.783 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.964 -4.750 -2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.782 -6.718 -1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.143 -6.979 -2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.373 -6.605 -0.307 1.00 0.00 H new ATOM 256 N PHE A 22 -3.611 -3.600 -1.211 1.00 0.00 N ATOM 257 CA PHE A 22 -4.542 -2.807 -0.418 1.00 0.00 C ATOM 258 C PHE A 22 -5.929 -3.442 -0.411 1.00 0.00 C ATOM 259 O PHE A 22 -6.382 -3.985 -1.419 1.00 0.00 O ATOM 260 CB PHE A 22 -4.625 -1.380 -0.966 1.00 0.00 C ATOM 261 CG PHE A 22 -3.330 -0.625 -0.870 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.396 -0.693 -1.891 1.00 0.00 C ATOM 263 CD2 PHE A 22 -3.047 0.152 0.241 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.204 0.001 -1.805 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.856 0.848 0.333 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.934 0.773 -0.692 1.00 0.00 C ATOM 0 H PHE A 22 -3.881 -3.714 -2.188 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.171 -2.775 0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.938 -1.418 -2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.396 -0.834 -0.422 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.602 -1.295 -2.764 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.765 0.215 1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.484 -0.060 -2.608 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.647 1.449 1.205 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.003 1.317 -0.624 1.00 0.00 H new ATOM 276 N THR A 23 -6.600 -3.371 0.735 1.00 0.00 N ATOM 277 CA THR A 23 -7.934 -3.940 0.876 1.00 0.00 C ATOM 278 C THR A 23 -9.004 -2.953 0.423 1.00 0.00 C ATOM 279 O THR A 23 -10.192 -3.152 0.675 1.00 0.00 O ATOM 280 CB THR A 23 -8.218 -4.354 2.332 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.446 -5.087 2.403 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.296 -3.133 3.236 1.00 0.00 C ATOM 0 H THR A 23 -6.241 -2.925 1.579 1.00 0.00 H new ATOM 0 HA THR A 23 -7.968 -4.825 0.241 1.00 0.00 H new ATOM 0 HB THR A 23 -7.399 -4.987 2.673 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.150 -4.593 1.933 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.497 -3.450 4.259 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.349 -2.595 3.203 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.098 -2.478 2.895 1.00 0.00 H new ATOM 290 N ARG A 24 -8.574 -1.889 -0.247 1.00 0.00 N ATOM 291 CA ARG A 24 -9.496 -0.870 -0.735 1.00 0.00 C ATOM 292 C ARG A 24 -9.024 -0.305 -2.072 1.00 0.00 C ATOM 293 O ARG A 24 -7.880 0.130 -2.206 1.00 0.00 O ATOM 294 CB ARG A 24 -9.630 0.259 0.289 1.00 0.00 C ATOM 295 CG ARG A 24 -10.651 -0.024 1.378 1.00 0.00 C ATOM 296 CD ARG A 24 -10.686 1.090 2.413 1.00 0.00 C ATOM 297 NE ARG A 24 -11.128 0.610 3.719 1.00 0.00 N ATOM 298 CZ ARG A 24 -12.402 0.407 4.035 1.00 0.00 C ATOM 299 NH1 ARG A 24 -13.355 0.642 3.143 1.00 0.00 N ATOM 300 NH2 ARG A 24 -12.726 -0.031 5.245 1.00 0.00 N ATOM 0 H ARG A 24 -7.594 -1.710 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.470 -1.337 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.659 0.436 0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.909 1.177 -0.229 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.639 -0.138 0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.411 -0.968 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.693 1.530 2.506 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.354 1.881 2.072 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.419 0.420 4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.110 0.979 2.212 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.333 0.485 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.996 -0.212 5.934 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.705 -0.186 5.486 1.00 0.00 H new ATOM 314 N LYS A 25 -9.913 -0.316 -3.059 1.00 0.00 N ATOM 315 CA LYS A 25 -9.590 0.194 -4.386 1.00 0.00 C ATOM 316 C LYS A 25 -9.297 1.691 -4.337 1.00 0.00 C ATOM 317 O LYS A 25 -8.420 2.185 -5.046 1.00 0.00 O ATOM 318 CB LYS A 25 -10.743 -0.078 -5.355 1.00 0.00 C ATOM 319 CG LYS A 25 -10.383 0.160 -6.811 1.00 0.00 C ATOM 320 CD LYS A 25 -11.615 0.460 -7.648 1.00 0.00 C ATOM 321 CE LYS A 25 -11.239 0.978 -9.028 1.00 0.00 C ATOM 322 NZ LYS A 25 -10.995 2.447 -9.022 1.00 0.00 N ATOM 0 H LYS A 25 -10.864 -0.673 -2.965 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.697 -0.323 -4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.072 -1.110 -5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.587 0.558 -5.090 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.682 0.992 -6.882 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.876 -0.719 -7.210 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.216 -0.443 -7.749 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.232 1.199 -7.137 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.344 0.463 -9.378 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.037 0.745 -9.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.742 2.761 -9.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.856 2.941 -8.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.216 2.667 -8.369 1.00 0.00 H new ATOM 336 N SER A 26 -10.034 2.406 -3.493 1.00 0.00 N ATOM 337 CA SER A 26 -9.854 3.846 -3.353 1.00 0.00 C ATOM 338 C SER A 26 -8.576 4.162 -2.582 1.00 0.00 C ATOM 339 O SER A 26 -7.874 5.126 -2.887 1.00 0.00 O ATOM 340 CB SER A 26 -11.059 4.465 -2.641 1.00 0.00 C ATOM 341 OG SER A 26 -11.273 3.857 -1.379 1.00 0.00 O ATOM 0 H SER A 26 -10.761 2.012 -2.896 1.00 0.00 H new ATOM 0 HA SER A 26 -9.770 4.275 -4.351 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.898 5.535 -2.510 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.949 4.350 -3.259 1.00 0.00 H new ATOM 0 HG SER A 26 -12.047 4.271 -0.943 1.00 0.00 H new ATOM 347 N THR A 27 -8.279 3.340 -1.579 1.00 0.00 N ATOM 348 CA THR A 27 -7.087 3.531 -0.763 1.00 0.00 C ATOM 349 C THR A 27 -5.822 3.445 -1.609 1.00 0.00 C ATOM 350 O THR A 27 -4.955 4.317 -1.538 1.00 0.00 O ATOM 351 CB THR A 27 -7.008 2.487 0.367 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.136 2.622 1.239 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.722 2.648 1.164 1.00 0.00 C ATOM 0 H THR A 27 -8.848 2.536 -1.313 1.00 0.00 H new ATOM 0 HA THR A 27 -7.160 4.526 -0.324 1.00 0.00 H new ATOM 0 HB THR A 27 -7.015 1.495 -0.084 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.828 2.661 2.169 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.689 1.900 1.956 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.865 2.515 0.503 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.689 3.645 1.604 1.00 0.00 H new ATOM 361 N LEU A 28 -5.722 2.389 -2.409 1.00 0.00 N ATOM 362 CA LEU A 28 -4.561 2.190 -3.270 1.00 0.00 C ATOM 363 C LEU A 28 -4.396 3.355 -4.240 1.00 0.00 C ATOM 364 O LEU A 28 -3.302 3.896 -4.395 1.00 0.00 O ATOM 365 CB LEU A 28 -4.698 0.879 -4.048 1.00 0.00 C ATOM 366 CG LEU A 28 -3.817 0.741 -5.290 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.349 0.670 -4.898 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.216 -0.489 -6.093 1.00 0.00 C ATOM 0 H LEU A 28 -6.430 1.658 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.675 2.140 -2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.472 0.054 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.739 0.767 -4.351 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.963 1.622 -5.915 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.737 0.572 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.070 1.580 -4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.186 -0.193 -4.252 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.579 -0.571 -6.973 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.099 -1.380 -5.476 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.256 -0.398 -6.406 1.00 0.00 H new ATOM 380 N SER A 29 -5.491 3.738 -4.890 1.00 0.00 N ATOM 381 CA SER A 29 -5.468 4.838 -5.846 1.00 0.00 C ATOM 382 C SER A 29 -4.735 6.045 -5.267 1.00 0.00 C ATOM 383 O SER A 29 -4.162 6.848 -6.003 1.00 0.00 O ATOM 384 CB SER A 29 -6.893 5.232 -6.238 1.00 0.00 C ATOM 385 OG SER A 29 -7.424 4.336 -7.198 1.00 0.00 O ATOM 0 H SER A 29 -6.405 3.302 -4.771 1.00 0.00 H new ATOM 0 HA SER A 29 -4.935 4.503 -6.735 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.528 5.239 -5.352 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.896 6.245 -6.641 1.00 0.00 H new ATOM 0 HG SER A 29 -7.789 3.548 -6.743 1.00 0.00 H new ATOM 391 N MET A 30 -4.760 6.165 -3.944 1.00 0.00 N ATOM 392 CA MET A 30 -4.097 7.273 -3.265 1.00 0.00 C ATOM 393 C MET A 30 -2.626 6.956 -3.015 1.00 0.00 C ATOM 394 O MET A 30 -1.783 7.853 -2.993 1.00 0.00 O ATOM 395 CB MET A 30 -4.798 7.580 -1.940 1.00 0.00 C ATOM 396 CG MET A 30 -6.181 8.188 -2.110 1.00 0.00 C ATOM 397 SD MET A 30 -6.760 9.022 -0.620 1.00 0.00 S ATOM 398 CE MET A 30 -8.450 8.435 -0.538 1.00 0.00 C ATOM 0 H MET A 30 -5.232 5.510 -3.321 1.00 0.00 H new ATOM 0 HA MET A 30 -4.156 8.149 -3.910 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.883 6.660 -1.362 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.178 8.264 -1.361 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.162 8.899 -2.936 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.888 7.404 -2.381 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.942 8.865 0.334 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.983 8.735 -1.440 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.454 7.348 -0.458 1.00 0.00 H new ATOM 408 N HIS A 31 -2.325 5.675 -2.826 1.00 0.00 N ATOM 409 CA HIS A 31 -0.956 5.241 -2.578 1.00 0.00 C ATOM 410 C HIS A 31 -0.134 5.273 -3.863 1.00 0.00 C ATOM 411 O HIS A 31 1.021 5.698 -3.860 1.00 0.00 O ATOM 412 CB HIS A 31 -0.945 3.830 -1.988 1.00 0.00 C ATOM 413 CG HIS A 31 0.351 3.106 -2.190 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.406 3.190 -1.306 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.757 2.280 -3.182 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.406 2.448 -1.746 1.00 0.00 C ATOM 417 NE2 HIS A 31 2.038 1.885 -2.883 1.00 0.00 N ATOM 0 H HIS A 31 -3.011 4.920 -2.840 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.507 5.930 -1.863 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.156 3.890 -0.920 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.750 3.250 -2.440 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.181 1.986 -4.047 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.362 2.323 -1.259 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.612 1.259 -3.447 1.00 0.00 H new ATOM 425 N GLN A 32 -0.737 4.822 -4.957 1.00 0.00 N ATOM 426 CA GLN A 32 -0.060 4.799 -6.248 1.00 0.00 C ATOM 427 C GLN A 32 0.450 6.187 -6.621 1.00 0.00 C ATOM 428 O GLN A 32 1.292 6.334 -7.507 1.00 0.00 O ATOM 429 CB GLN A 32 -1.004 4.281 -7.334 1.00 0.00 C ATOM 430 CG GLN A 32 -1.315 2.797 -7.214 1.00 0.00 C ATOM 431 CD GLN A 32 -1.731 2.179 -8.534 1.00 0.00 C ATOM 432 OE1 GLN A 32 -0.889 1.840 -9.366 1.00 0.00 O ATOM 433 NE2 GLN A 32 -3.035 2.028 -8.733 1.00 0.00 N ATOM 0 H GLN A 32 -1.693 4.467 -4.976 1.00 0.00 H new ATOM 0 HA GLN A 32 0.795 4.127 -6.169 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.937 4.844 -7.291 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.560 4.473 -8.311 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.437 2.275 -6.834 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.111 2.655 -6.484 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.698 2.323 -8.016 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.374 1.617 -9.603 1.00 0.00 H new ATOM 442 N LYS A 33 -0.067 7.204 -5.939 1.00 0.00 N ATOM 443 CA LYS A 33 0.336 8.581 -6.197 1.00 0.00 C ATOM 444 C LYS A 33 1.764 8.829 -5.720 1.00 0.00 C ATOM 445 O LYS A 33 2.383 9.831 -6.080 1.00 0.00 O ATOM 446 CB LYS A 33 -0.620 9.552 -5.501 1.00 0.00 C ATOM 447 CG LYS A 33 -2.001 9.602 -6.131 1.00 0.00 C ATOM 448 CD LYS A 33 -2.678 10.941 -5.888 1.00 0.00 C ATOM 449 CE LYS A 33 -3.225 11.040 -4.472 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.130 12.211 -4.308 1.00 0.00 N ATOM 0 H LYS A 33 -0.766 7.100 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 33 0.297 8.749 -7.273 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.718 9.265 -4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.186 10.552 -5.518 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.919 9.424 -7.203 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.618 8.802 -5.721 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.965 11.747 -6.061 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.490 11.075 -6.603 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.766 10.126 -4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.397 11.119 -3.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.482 12.244 -3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.608 13.086 -4.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.934 12.123 -4.962 1.00 0.00 H new ATOM 464 N ILE A 34 2.281 7.910 -4.912 1.00 0.00 N ATOM 465 CA ILE A 34 3.637 8.028 -4.390 1.00 0.00 C ATOM 466 C ILE A 34 4.669 7.664 -5.452 1.00 0.00 C ATOM 467 O ILE A 34 5.868 7.870 -5.264 1.00 0.00 O ATOM 468 CB ILE A 34 3.846 7.129 -3.157 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.057 5.676 -3.588 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.657 7.239 -2.214 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.358 4.742 -2.437 1.00 0.00 C ATOM 0 H ILE A 34 1.782 7.075 -4.604 1.00 0.00 H new ATOM 0 HA ILE A 34 3.773 9.069 -4.097 1.00 0.00 H new ATOM 0 HB ILE A 34 4.738 7.465 -2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.164 5.326 -4.106 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.878 5.633 -4.304 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.819 6.598 -1.347 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.548 8.273 -1.885 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.751 6.925 -2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.496 3.730 -2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.268 5.067 -1.933 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.527 4.755 -1.731 1.00 0.00 H new ATOM 483 N HIS A 35 4.194 7.123 -6.569 1.00 0.00 N ATOM 484 CA HIS A 35 5.076 6.732 -7.664 1.00 0.00 C ATOM 485 C HIS A 35 4.878 7.642 -8.872 1.00 0.00 C ATOM 486 O HIS A 35 5.317 7.327 -9.979 1.00 0.00 O ATOM 487 CB HIS A 35 4.819 5.277 -8.058 1.00 0.00 C ATOM 488 CG HIS A 35 4.896 4.322 -6.907 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.083 3.963 -6.305 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.923 3.651 -6.247 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.838 3.111 -5.326 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.534 2.906 -5.269 1.00 0.00 N ATOM 0 H HIS A 35 3.204 6.945 -6.740 1.00 0.00 H new ATOM 0 HA HIS A 35 6.106 6.831 -7.322 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.833 5.202 -8.516 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.545 4.980 -8.815 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.863 3.694 -6.452 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.578 2.659 -4.682 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.059 2.294 -4.606 1.00 0.00 H new