USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 26 SER OG : rot 180:sc= -0.0888 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.16 K(o=-1.2,f=-5.7!) USER MOD Set 2.1: A 15 CYS SG : rot 130:sc= -0.179 USER MOD Set 2.2: A 18 CYS SG : rot -32:sc= 0.311 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.89! C(o=-6.9!,f=-11!) USER MOD Set 2.4: A 35 HIS :FLIP no HD1:sc= -4.11! C(o=-7.9!,f=-6.9!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0528 X(o=-0.053,f=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 24 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.00087) USER MOD Single : A 30 GLN : amide:sc= -0.0382 K(o=-0.038,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.076 10.479 -3.561 1.00 0.00 N ATOM 137 CA HIS A 13 -0.435 9.118 -3.440 1.00 0.00 C ATOM 138 C HIS A 13 -1.724 9.093 -2.624 1.00 0.00 C ATOM 139 O HIS A 13 -1.712 9.341 -1.418 1.00 0.00 O ATOM 140 CB HIS A 13 0.612 8.214 -2.790 1.00 0.00 C ATOM 141 CG HIS A 13 1.905 8.157 -3.543 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.298 7.062 -4.284 1.00 0.00 N ATOM 143 CD2 HIS A 13 2.897 9.070 -3.669 1.00 0.00 C ATOM 144 CE1 HIS A 13 3.476 7.303 -4.831 1.00 0.00 C ATOM 145 NE2 HIS A 13 3.861 8.514 -4.474 1.00 0.00 N ATOM 0 HA HIS A 13 -0.653 8.747 -4.442 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.806 8.567 -1.777 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.206 7.206 -2.704 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.925 10.052 -3.220 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.030 6.625 -5.463 1.00 0.00 H new ATOM 0 HE2 HIS A 13 4.733 8.964 -4.751 1.00 0.00 H new ATOM 153 N ARG A 14 -2.834 8.791 -3.290 1.00 0.00 N ATOM 154 CA ARG A 14 -4.131 8.736 -2.626 1.00 0.00 C ATOM 155 C ARG A 14 -4.417 7.329 -2.109 1.00 0.00 C ATOM 156 O ARG A 14 -4.084 6.337 -2.758 1.00 0.00 O ATOM 157 CB ARG A 14 -5.239 9.172 -3.587 1.00 0.00 C ATOM 158 CG ARG A 14 -6.633 9.089 -2.988 1.00 0.00 C ATOM 159 CD ARG A 14 -7.707 9.285 -4.046 1.00 0.00 C ATOM 160 NE ARG A 14 -7.615 10.597 -4.682 1.00 0.00 N ATOM 161 CZ ARG A 14 -6.906 10.834 -5.780 1.00 0.00 C ATOM 162 NH1 ARG A 14 -6.231 9.853 -6.361 1.00 0.00 N ATOM 163 NH2 ARG A 14 -6.872 12.055 -6.298 1.00 0.00 N ATOM 0 H ARG A 14 -2.861 8.581 -4.288 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.106 9.419 -1.777 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.050 10.197 -3.905 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.199 8.549 -4.481 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.767 8.120 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.742 9.847 -2.212 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.615 8.507 -4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.690 9.171 -3.590 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.123 11.374 -4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.255 8.913 -5.965 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.687 10.038 -7.204 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.390 12.812 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.327 12.236 -7.141 1.00 0.00 H new ATOM 177 N CYS A 15 -5.036 7.250 -0.935 1.00 0.00 N ATOM 178 CA CYS A 15 -5.366 5.966 -0.329 1.00 0.00 C ATOM 179 C CYS A 15 -6.700 5.443 -0.855 1.00 0.00 C ATOM 180 O CYS A 15 -7.541 6.213 -1.318 1.00 0.00 O ATOM 181 CB CYS A 15 -5.421 6.096 1.194 1.00 0.00 C ATOM 182 SG CYS A 15 -6.069 4.621 2.044 1.00 0.00 S ATOM 0 H CYS A 15 -5.319 8.061 -0.385 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.585 5.254 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.418 6.305 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.042 6.953 1.452 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.258 4.280 3.001 1.00 0.00 H new ATOM 187 N SER A 16 -6.885 4.129 -0.780 1.00 0.00 N ATOM 188 CA SER A 16 -8.115 3.502 -1.251 1.00 0.00 C ATOM 189 C SER A 16 -8.987 3.068 -0.078 1.00 0.00 C ATOM 190 O SER A 16 -10.215 3.076 -0.166 1.00 0.00 O ATOM 191 CB SER A 16 -7.791 2.296 -2.134 1.00 0.00 C ATOM 192 OG SER A 16 -8.948 1.832 -2.808 1.00 0.00 O ATOM 0 H SER A 16 -6.199 3.478 -0.398 1.00 0.00 H new ATOM 0 HA SER A 16 -8.666 4.236 -1.839 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.027 2.569 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.376 1.494 -1.523 1.00 0.00 H new ATOM 0 HG SER A 16 -8.714 1.062 -3.367 1.00 0.00 H new ATOM 198 N ASP A 17 -8.344 2.690 1.021 1.00 0.00 N ATOM 199 CA ASP A 17 -9.060 2.253 2.214 1.00 0.00 C ATOM 200 C ASP A 17 -10.009 3.341 2.707 1.00 0.00 C ATOM 201 O ASP A 17 -11.217 3.125 2.813 1.00 0.00 O ATOM 202 CB ASP A 17 -8.072 1.881 3.321 1.00 0.00 C ATOM 203 CG ASP A 17 -7.670 0.420 3.271 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.423 -0.422 3.803 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.602 0.118 2.698 1.00 0.00 O ATOM 0 H ASP A 17 -7.328 2.677 1.111 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.648 1.373 1.953 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.181 2.503 3.233 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.519 2.099 4.291 1.00 0.00 H new ATOM 210 N CYS A 18 -9.455 4.510 3.009 1.00 0.00 N ATOM 211 CA CYS A 18 -10.250 5.632 3.493 1.00 0.00 C ATOM 212 C CYS A 18 -10.477 6.656 2.384 1.00 0.00 C ATOM 213 O CYS A 18 -11.583 7.167 2.214 1.00 0.00 O ATOM 214 CB CYS A 18 -9.559 6.298 4.684 1.00 0.00 C ATOM 215 SG CYS A 18 -7.826 6.764 4.372 1.00 0.00 S ATOM 0 H CYS A 18 -8.457 4.705 2.927 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.219 5.248 3.813 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.119 7.190 4.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.594 5.620 5.537 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.291 5.917 3.544 1.00 0.00 H new ATOM 220 N GLY A 19 -9.421 6.950 1.632 1.00 0.00 N ATOM 221 CA GLY A 19 -9.525 7.910 0.550 1.00 0.00 C ATOM 222 C GLY A 19 -8.768 9.192 0.837 1.00 0.00 C ATOM 223 O GLY A 19 -9.167 10.270 0.397 1.00 0.00 O ATOM 0 H GLY A 19 -8.495 6.540 1.753 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.141 7.462 -0.367 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.575 8.143 0.375 1.00 0.00 H new ATOM 227 N LYS A 20 -7.671 9.075 1.578 1.00 0.00 N ATOM 228 CA LYS A 20 -6.855 10.233 1.924 1.00 0.00 C ATOM 229 C LYS A 20 -5.860 10.549 0.812 1.00 0.00 C ATOM 230 O LYS A 20 -5.846 9.891 -0.228 1.00 0.00 O ATOM 231 CB LYS A 20 -6.107 9.982 3.236 1.00 0.00 C ATOM 232 CG LYS A 20 -6.868 10.443 4.467 1.00 0.00 C ATOM 233 CD LYS A 20 -6.025 10.311 5.725 1.00 0.00 C ATOM 234 CE LYS A 20 -6.400 11.361 6.759 1.00 0.00 C ATOM 235 NZ LYS A 20 -7.482 10.885 7.666 1.00 0.00 N ATOM 0 H LYS A 20 -7.327 8.190 1.950 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.518 11.089 2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.897 8.916 3.327 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.146 10.494 3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.173 11.482 4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.779 9.854 4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.157 9.316 6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.970 10.411 5.470 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.520 11.621 7.348 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.724 12.270 6.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.709 11.629 8.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.330 10.661 7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.163 10.032 8.169 1.00 0.00 H new ATOM 249 N PHE A 21 -5.027 11.560 1.039 1.00 0.00 N ATOM 250 CA PHE A 21 -4.028 11.963 0.057 1.00 0.00 C ATOM 251 C PHE A 21 -2.686 12.241 0.728 1.00 0.00 C ATOM 252 O PHE A 21 -2.632 12.619 1.899 1.00 0.00 O ATOM 253 CB PHE A 21 -4.499 13.206 -0.701 1.00 0.00 C ATOM 254 CG PHE A 21 -3.628 13.560 -1.872 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.815 12.949 -3.102 1.00 0.00 C ATOM 256 CD2 PHE A 21 -2.622 14.504 -1.743 1.00 0.00 C ATOM 257 CE1 PHE A 21 -3.015 13.274 -4.181 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.819 14.832 -2.819 1.00 0.00 C ATOM 259 CZ PHE A 21 -2.015 14.215 -4.040 1.00 0.00 C ATOM 0 H PHE A 21 -5.025 12.115 1.895 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.898 11.143 -0.649 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.518 13.043 -1.052 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.530 14.051 -0.013 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.595 12.211 -3.218 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.464 14.989 -0.791 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.172 12.792 -5.134 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.039 15.570 -2.706 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.387 14.468 -4.882 1.00 0.00 H new ATOM 269 N PHE A 22 -1.606 12.052 -0.022 1.00 0.00 N ATOM 270 CA PHE A 22 -0.263 12.281 0.500 1.00 0.00 C ATOM 271 C PHE A 22 0.671 12.775 -0.600 1.00 0.00 C ATOM 272 O PHE A 22 0.262 12.939 -1.751 1.00 0.00 O ATOM 273 CB PHE A 22 0.293 10.996 1.118 1.00 0.00 C ATOM 274 CG PHE A 22 -0.573 10.432 2.209 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.834 9.934 1.923 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.125 10.400 3.519 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.632 9.415 2.924 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.919 9.882 4.525 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.174 9.388 4.227 1.00 0.00 C ATOM 0 H PHE A 22 -1.634 11.741 -0.993 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.326 13.049 1.271 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.411 10.247 0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.286 11.196 1.520 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.197 9.952 0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.856 10.784 3.757 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.613 9.031 2.688 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.558 9.864 5.543 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.796 8.982 5.011 1.00 0.00 H new ATOM 289 N LEU A 23 1.928 13.011 -0.239 1.00 0.00 N ATOM 290 CA LEU A 23 2.922 13.487 -1.195 1.00 0.00 C ATOM 291 C LEU A 23 4.184 12.632 -1.139 1.00 0.00 C ATOM 292 O LEU A 23 4.824 12.386 -2.161 1.00 0.00 O ATOM 293 CB LEU A 23 3.269 14.949 -0.913 1.00 0.00 C ATOM 294 CG LEU A 23 2.196 15.976 -1.276 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.930 15.963 -2.774 1.00 0.00 C ATOM 296 CD2 LEU A 23 0.915 15.705 -0.502 1.00 0.00 C ATOM 0 H LEU A 23 2.283 12.881 0.708 1.00 0.00 H new ATOM 0 HA LEU A 23 2.496 13.408 -2.195 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.495 15.050 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.180 15.197 -1.458 1.00 0.00 H new ATOM 0 HG LEU A 23 2.560 16.966 -1.001 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.164 16.700 -3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.848 16.207 -3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.587 14.973 -3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.163 16.446 -0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.547 14.708 -0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.116 15.767 0.568 1.00 0.00 H new ATOM 308 N GLN A 24 4.534 12.182 0.061 1.00 0.00 N ATOM 309 CA GLN A 24 5.719 11.353 0.250 1.00 0.00 C ATOM 310 C GLN A 24 5.341 9.880 0.365 1.00 0.00 C ATOM 311 O GLN A 24 4.710 9.466 1.338 1.00 0.00 O ATOM 312 CB GLN A 24 6.483 11.795 1.499 1.00 0.00 C ATOM 313 CG GLN A 24 6.834 13.274 1.506 1.00 0.00 C ATOM 314 CD GLN A 24 7.994 13.603 0.587 1.00 0.00 C ATOM 315 OE1 GLN A 24 7.883 14.461 -0.289 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.117 12.921 0.783 1.00 0.00 N ATOM 0 H GLN A 24 4.015 12.377 0.917 1.00 0.00 H new ATOM 0 HA GLN A 24 6.361 11.477 -0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.884 11.568 2.381 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.401 11.212 1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.961 13.852 1.204 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.083 13.580 2.522 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.165 12.219 1.521 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.931 13.100 0.196 1.00 0.00 H new ATOM 325 N ALA A 25 5.730 9.094 -0.633 1.00 0.00 N ATOM 326 CA ALA A 25 5.433 7.667 -0.642 1.00 0.00 C ATOM 327 C ALA A 25 5.482 7.087 0.767 1.00 0.00 C ATOM 328 O ALA A 25 4.478 6.592 1.280 1.00 0.00 O ATOM 329 CB ALA A 25 6.406 6.931 -1.552 1.00 0.00 C ATOM 0 H ALA A 25 6.252 9.421 -1.446 1.00 0.00 H new ATOM 0 HA ALA A 25 4.422 7.534 -1.026 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.172 5.866 -1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.319 7.319 -2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.424 7.080 -1.192 1.00 0.00 H new ATOM 335 N SER A 26 6.655 7.152 1.389 1.00 0.00 N ATOM 336 CA SER A 26 6.835 6.629 2.738 1.00 0.00 C ATOM 337 C SER A 26 5.630 6.958 3.614 1.00 0.00 C ATOM 338 O SER A 26 4.993 6.066 4.173 1.00 0.00 O ATOM 339 CB SER A 26 8.107 7.202 3.364 1.00 0.00 C ATOM 340 OG SER A 26 8.095 8.619 3.336 1.00 0.00 O ATOM 0 H SER A 26 7.495 7.562 0.980 1.00 0.00 H new ATOM 0 HA SER A 26 6.928 5.545 2.671 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.197 6.856 4.394 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.980 6.832 2.826 1.00 0.00 H new ATOM 0 HG SER A 26 8.918 8.961 3.743 1.00 0.00 H new ATOM 346 N ASN A 27 5.324 8.246 3.727 1.00 0.00 N ATOM 347 CA ASN A 27 4.196 8.695 4.535 1.00 0.00 C ATOM 348 C ASN A 27 2.906 8.009 4.097 1.00 0.00 C ATOM 349 O ASN A 27 2.043 7.700 4.920 1.00 0.00 O ATOM 350 CB ASN A 27 4.039 10.214 4.432 1.00 0.00 C ATOM 351 CG ASN A 27 5.296 10.954 4.848 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.397 10.631 4.400 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.136 11.953 5.708 1.00 0.00 N ATOM 0 H ASN A 27 5.841 8.997 3.270 1.00 0.00 H new ATOM 0 HA ASN A 27 4.396 8.427 5.572 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.786 10.482 3.406 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.207 10.534 5.060 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.945 12.488 6.024 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.204 12.185 6.053 1.00 0.00 H new ATOM 360 N PHE A 28 2.780 7.773 2.796 1.00 0.00 N ATOM 361 CA PHE A 28 1.595 7.123 2.247 1.00 0.00 C ATOM 362 C PHE A 28 1.576 5.639 2.600 1.00 0.00 C ATOM 363 O PHE A 28 0.511 5.038 2.747 1.00 0.00 O ATOM 364 CB PHE A 28 1.549 7.298 0.728 1.00 0.00 C ATOM 365 CG PHE A 28 0.556 6.397 0.051 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.763 6.793 -0.108 1.00 0.00 C ATOM 367 CD2 PHE A 28 0.941 5.155 -0.428 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.678 5.965 -0.730 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.030 4.323 -1.051 1.00 0.00 C ATOM 370 CZ PHE A 28 -1.281 4.730 -1.203 1.00 0.00 C ATOM 0 H PHE A 28 3.484 8.022 2.101 1.00 0.00 H new ATOM 0 HA PHE A 28 0.716 7.594 2.687 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.304 8.335 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.540 7.106 0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.079 7.759 0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.966 4.833 -0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.703 6.284 -0.846 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.343 3.357 -1.418 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.995 4.083 -1.691 1.00 0.00 H new ATOM 380 N ILE A 29 2.762 5.053 2.734 1.00 0.00 N ATOM 381 CA ILE A 29 2.882 3.640 3.070 1.00 0.00 C ATOM 382 C ILE A 29 2.528 3.391 4.533 1.00 0.00 C ATOM 383 O ILE A 29 1.721 2.516 4.845 1.00 0.00 O ATOM 384 CB ILE A 29 4.305 3.117 2.801 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.690 3.349 1.339 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.400 1.639 3.151 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.109 2.939 1.015 1.00 0.00 C ATOM 0 H ILE A 29 3.653 5.535 2.615 1.00 0.00 H new ATOM 0 HA ILE A 29 2.180 3.103 2.433 1.00 0.00 H new ATOM 0 HB ILE A 29 5.004 3.666 3.432 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.005 2.793 0.699 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.562 4.405 1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.412 1.283 2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.163 1.499 4.206 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.693 1.075 2.543 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.312 3.132 -0.038 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.803 3.513 1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.237 1.876 1.220 1.00 0.00 H new ATOM 399 N GLN A 30 3.137 4.166 5.424 1.00 0.00 N ATOM 400 CA GLN A 30 2.886 4.030 6.853 1.00 0.00 C ATOM 401 C GLN A 30 1.437 4.370 7.186 1.00 0.00 C ATOM 402 O GLN A 30 1.003 4.235 8.331 1.00 0.00 O ATOM 403 CB GLN A 30 3.829 4.935 7.647 1.00 0.00 C ATOM 404 CG GLN A 30 5.260 4.924 7.133 1.00 0.00 C ATOM 405 CD GLN A 30 6.262 5.348 8.188 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.889 5.819 9.263 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.545 5.184 7.886 1.00 0.00 N ATOM 0 H GLN A 30 3.808 4.895 5.181 1.00 0.00 H new ATOM 0 HA GLN A 30 3.070 2.992 7.131 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.449 5.956 7.618 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.825 4.623 8.691 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.509 3.922 6.783 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.339 5.590 6.274 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.810 4.790 6.983 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.265 5.452 8.557 1.00 0.00 H new ATOM 416 N HIS A 31 0.691 4.811 6.178 1.00 0.00 N ATOM 417 CA HIS A 31 -0.711 5.169 6.363 1.00 0.00 C ATOM 418 C HIS A 31 -1.625 4.016 5.960 1.00 0.00 C ATOM 419 O HIS A 31 -2.661 3.786 6.582 1.00 0.00 O ATOM 420 CB HIS A 31 -1.052 6.416 5.546 1.00 0.00 C ATOM 421 CG HIS A 31 -2.510 6.541 5.226 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.431 7.070 6.105 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.204 6.204 4.114 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.629 7.051 5.549 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.519 6.531 4.340 1.00 0.00 N ATOM 0 H HIS A 31 1.034 4.929 5.225 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.870 5.381 7.420 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.732 7.300 6.097 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.484 6.398 4.616 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.799 5.761 3.216 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.543 7.401 6.005 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.286 6.394 3.681 1.00 0.00 H new ATOM 433 N ARG A 32 -1.233 3.296 4.914 1.00 0.00 N ATOM 434 CA ARG A 32 -2.019 2.168 4.426 1.00 0.00 C ATOM 435 C ARG A 32 -1.995 1.016 5.427 1.00 0.00 C ATOM 436 O ARG A 32 -2.729 0.038 5.280 1.00 0.00 O ATOM 437 CB ARG A 32 -1.484 1.694 3.074 1.00 0.00 C ATOM 438 CG ARG A 32 -1.478 2.777 2.007 1.00 0.00 C ATOM 439 CD ARG A 32 -2.773 2.781 1.210 1.00 0.00 C ATOM 440 NE ARG A 32 -2.941 1.555 0.434 1.00 0.00 N ATOM 441 CZ ARG A 32 -4.123 1.085 0.049 1.00 0.00 C ATOM 442 NH1 ARG A 32 -5.233 1.736 0.367 1.00 0.00 N ATOM 443 NH2 ARG A 32 -4.194 -0.038 -0.654 1.00 0.00 N ATOM 0 H ARG A 32 -0.377 3.473 4.388 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.050 2.500 4.305 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.469 1.320 3.206 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.090 0.857 2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.335 3.751 2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.635 2.621 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.617 2.898 1.890 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.783 3.639 0.538 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.106 1.031 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.181 2.599 0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.139 1.374 0.071 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.341 -0.541 -0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.101 -0.398 -0.949 1.00 0.00 H new ATOM 457 N ARG A 33 -1.147 1.139 6.443 1.00 0.00 N ATOM 458 CA ARG A 33 -1.027 0.108 7.466 1.00 0.00 C ATOM 459 C ARG A 33 -2.175 0.198 8.467 1.00 0.00 C ATOM 460 O ARG A 33 -2.776 -0.814 8.830 1.00 0.00 O ATOM 461 CB ARG A 33 0.312 0.238 8.196 1.00 0.00 C ATOM 462 CG ARG A 33 1.294 1.169 7.506 1.00 0.00 C ATOM 463 CD ARG A 33 2.733 0.750 7.762 1.00 0.00 C ATOM 464 NE ARG A 33 3.292 1.403 8.943 1.00 0.00 N ATOM 465 CZ ARG A 33 4.507 1.149 9.417 1.00 0.00 C ATOM 466 NH1 ARG A 33 5.286 0.262 8.813 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.945 1.784 10.496 1.00 0.00 N ATOM 0 H ARG A 33 -0.533 1.942 6.579 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.073 -0.864 6.974 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.131 0.600 9.208 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.764 -0.750 8.287 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.101 1.173 6.433 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.142 2.188 7.861 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.778 -0.331 7.890 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.342 0.993 6.891 1.00 0.00 H new ATOM 0 HE ARG A 33 2.718 2.091 9.430 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.953 -0.227 7.982 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.218 0.069 9.179 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.349 2.468 10.962 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.878 1.588 10.859 1.00 0.00 H new ATOM 481 N ILE A 34 -2.473 1.415 8.909 1.00 0.00 N ATOM 482 CA ILE A 34 -3.550 1.637 9.867 1.00 0.00 C ATOM 483 C ILE A 34 -4.743 0.736 9.570 1.00 0.00 C ATOM 484 O ILE A 34 -5.380 0.210 10.484 1.00 0.00 O ATOM 485 CB ILE A 34 -4.015 3.105 9.861 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.007 3.344 8.720 1.00 0.00 C ATOM 487 CG2 ILE A 34 -2.820 4.039 9.735 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.572 4.747 8.695 1.00 0.00 C ATOM 0 H ILE A 34 -1.984 2.262 8.619 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.151 1.395 10.852 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.518 3.315 10.805 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.511 3.144 7.770 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.828 2.632 8.808 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.165 5.073 9.732 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.146 3.884 10.578 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.292 3.830 8.805 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.267 4.845 7.861 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.097 4.945 9.630 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.760 5.464 8.576 1.00 0.00 H new ATOM 500 N HIS A 35 -5.041 0.560 8.287 1.00 0.00 N ATOM 501 CA HIS A 35 -6.158 -0.280 7.869 1.00 0.00 C ATOM 502 C HIS A 35 -5.802 -1.758 7.995 1.00 0.00 C ATOM 503 O HIS A 35 -6.654 -2.589 8.315 1.00 0.00 O ATOM 504 CB HIS A 35 -6.554 0.040 6.428 1.00 0.00 C ATOM 505 CG HIS A 35 -6.598 1.508 6.131 1.00 0.00 C ATOM 506 ND1 HIS A 35 -5.739 2.299 5.446 1.00 0.00 N flip ATOM 507 CD2 HIS A 35 -7.618 2.332 6.558 1.00 0.00 C flip ATOM 508 CE1 HIS A 35 -6.251 3.573 5.471 1.00 0.00 C flip ATOM 509 NE2 HIS A 35 -7.386 3.566 6.148 1.00 0.00 N flip ATOM 0 H HIS A 35 -4.525 0.988 7.518 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.003 -0.070 8.524 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.847 -0.438 5.751 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.533 -0.393 6.224 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.473 2.017 7.137 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.799 4.440 5.012 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.981 4.375 6.324 1.00 0.00 H new