USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 24 HIS : no HD1:sc= -4.18! C(o=-4.1!,f=-5.8!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.0771 USER MOD Set 2.1: A 15 CYS SG : rot -180:sc= -0.892 USER MOD Set 2.2: A 18 CYS SG : rot -105:sc= -0.0315 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.31 K(o=-4.2,f=-8.1) USER MOD Set 2.4: A 35 HIS : no HE2:sc= 0.0482 K(o=-4.2,f=-4.9) USER MOD Set 3.1: A 13 SER OG : rot 32:sc= 0.424 USER MOD Set 3.2: A 25 SER OG : rot 14:sc= 0.0984 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.179 K(o=-0.18,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -5.155 2.559 2.312 1.00 0.00 N ATOM 137 CA SER A 13 -3.796 2.074 2.101 1.00 0.00 C ATOM 138 C SER A 13 -3.703 0.577 2.380 1.00 0.00 C ATOM 139 O SER A 13 -2.974 0.146 3.273 1.00 0.00 O ATOM 140 CB SER A 13 -2.816 2.833 2.997 1.00 0.00 C ATOM 141 OG SER A 13 -3.086 4.224 2.984 1.00 0.00 O ATOM 0 HA SER A 13 -3.533 2.248 1.058 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.884 2.456 4.017 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.795 2.654 2.658 1.00 0.00 H new ATOM 0 HG SER A 13 -4.048 4.369 2.863 1.00 0.00 H new ATOM 147 N GLU A 14 -4.449 -0.210 1.611 1.00 0.00 N ATOM 148 CA GLU A 14 -4.452 -1.659 1.776 1.00 0.00 C ATOM 149 C GLU A 14 -3.304 -2.297 0.999 1.00 0.00 C ATOM 150 O GLU A 14 -2.920 -1.818 -0.069 1.00 0.00 O ATOM 151 CB GLU A 14 -5.786 -2.245 1.310 1.00 0.00 C ATOM 152 CG GLU A 14 -5.760 -3.754 1.136 1.00 0.00 C ATOM 153 CD GLU A 14 -7.060 -4.299 0.577 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.641 -3.649 -0.317 1.00 0.00 O ATOM 155 OE2 GLU A 14 -7.496 -5.376 1.034 1.00 0.00 O ATOM 0 H GLU A 14 -5.059 0.131 0.868 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.318 -1.879 2.835 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.560 -1.984 2.032 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.065 -1.783 0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.941 -4.025 0.470 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.558 -4.224 2.099 1.00 0.00 H new ATOM 162 N CYS A 15 -2.760 -3.381 1.542 1.00 0.00 N ATOM 163 CA CYS A 15 -1.656 -4.086 0.902 1.00 0.00 C ATOM 164 C CYS A 15 -2.174 -5.091 -0.123 1.00 0.00 C ATOM 165 O CYS A 15 -2.725 -6.131 0.238 1.00 0.00 O ATOM 166 CB CYS A 15 -0.805 -4.803 1.952 1.00 0.00 C ATOM 167 SG CYS A 15 0.816 -5.364 1.338 1.00 0.00 S ATOM 0 H CYS A 15 -3.066 -3.791 2.425 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.039 -3.351 0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.649 -4.133 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.358 -5.665 2.326 1.00 0.00 H new ATOM 0 HG CYS A 15 1.461 -5.959 2.297 1.00 0.00 H new ATOM 172 N GLN A 16 -1.991 -4.773 -1.400 1.00 0.00 N ATOM 173 CA GLN A 16 -2.440 -5.648 -2.477 1.00 0.00 C ATOM 174 C GLN A 16 -1.660 -6.958 -2.474 1.00 0.00 C ATOM 175 O GLN A 16 -2.076 -7.940 -3.088 1.00 0.00 O ATOM 176 CB GLN A 16 -2.284 -4.950 -3.829 1.00 0.00 C ATOM 177 CG GLN A 16 -0.883 -4.413 -4.078 1.00 0.00 C ATOM 178 CD GLN A 16 -0.659 -4.015 -5.523 1.00 0.00 C ATOM 179 OE1 GLN A 16 -1.608 -3.730 -6.255 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.600 -3.993 -5.943 1.00 0.00 N ATOM 0 H GLN A 16 -1.535 -3.916 -1.714 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.494 -5.873 -2.313 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.542 -5.651 -4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.996 -4.126 -3.888 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.710 -3.549 -3.436 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.152 -5.171 -3.796 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.356 -4.236 -5.303 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.812 -3.733 -6.906 1.00 0.00 H new ATOM 189 N GLU A 17 -0.527 -6.965 -1.780 1.00 0.00 N ATOM 190 CA GLU A 17 0.312 -8.155 -1.699 1.00 0.00 C ATOM 191 C GLU A 17 -0.398 -9.270 -0.936 1.00 0.00 C ATOM 192 O GLU A 17 -0.490 -10.402 -1.411 1.00 0.00 O ATOM 193 CB GLU A 17 1.642 -7.824 -1.020 1.00 0.00 C ATOM 194 CG GLU A 17 2.434 -6.738 -1.729 1.00 0.00 C ATOM 195 CD GLU A 17 2.914 -7.168 -3.101 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.510 -8.260 -3.207 1.00 0.00 O ATOM 197 OE2 GLU A 17 2.692 -6.411 -4.070 1.00 0.00 O ATOM 0 H GLU A 17 -0.169 -6.160 -1.266 1.00 0.00 H new ATOM 0 HA GLU A 17 0.507 -8.500 -2.714 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.448 -7.510 0.006 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.248 -8.728 -0.967 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.814 -5.847 -1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.293 -6.462 -1.118 1.00 0.00 H new ATOM 204 N CYS A 18 -0.897 -8.942 0.251 1.00 0.00 N ATOM 205 CA CYS A 18 -1.598 -9.913 1.082 1.00 0.00 C ATOM 206 C CYS A 18 -3.065 -9.529 1.249 1.00 0.00 C ATOM 207 O CYS A 18 -3.946 -10.388 1.257 1.00 0.00 O ATOM 208 CB CYS A 18 -0.928 -10.020 2.453 1.00 0.00 C ATOM 209 SG CYS A 18 -0.720 -8.423 3.305 1.00 0.00 S ATOM 0 H CYS A 18 -0.829 -8.010 0.659 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.549 -10.882 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.520 -10.682 3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.050 -10.485 2.332 1.00 0.00 H new ATOM 0 HG CYS A 18 0.526 -8.057 3.242 1.00 0.00 H new ATOM 214 N GLY A 19 -3.320 -8.231 1.381 1.00 0.00 N ATOM 215 CA GLY A 19 -4.681 -7.755 1.546 1.00 0.00 C ATOM 216 C GLY A 19 -4.944 -7.223 2.941 1.00 0.00 C ATOM 217 O GLY A 19 -6.005 -7.465 3.516 1.00 0.00 O ATOM 0 H GLY A 19 -2.608 -7.500 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.878 -6.969 0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.375 -8.568 1.334 1.00 0.00 H new ATOM 221 N LYS A 20 -3.976 -6.496 3.488 1.00 0.00 N ATOM 222 CA LYS A 20 -4.106 -5.928 4.824 1.00 0.00 C ATOM 223 C LYS A 20 -4.393 -4.432 4.754 1.00 0.00 C ATOM 224 O LYS A 20 -3.557 -3.651 4.296 1.00 0.00 O ATOM 225 CB LYS A 20 -2.831 -6.177 5.633 1.00 0.00 C ATOM 226 CG LYS A 20 -3.063 -6.231 7.133 1.00 0.00 C ATOM 227 CD LYS A 20 -1.980 -7.032 7.837 1.00 0.00 C ATOM 228 CE LYS A 20 -1.790 -6.570 9.273 1.00 0.00 C ATOM 229 NZ LYS A 20 -2.755 -7.224 10.199 1.00 0.00 N ATOM 0 H LYS A 20 -3.091 -6.286 3.026 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.944 -6.418 5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.383 -7.116 5.309 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.112 -5.388 5.413 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.087 -5.218 7.535 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.037 -6.677 7.336 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.243 -8.090 7.826 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.040 -6.931 7.294 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.772 -6.791 9.594 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.913 -5.488 9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.593 -6.882 11.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.726 -6.992 9.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.621 -8.255 10.169 1.00 0.00 H new ATOM 243 N ILE A 21 -5.577 -4.038 5.211 1.00 0.00 N ATOM 244 CA ILE A 21 -5.971 -2.635 5.202 1.00 0.00 C ATOM 245 C ILE A 21 -5.267 -1.859 6.310 1.00 0.00 C ATOM 246 O ILE A 21 -5.141 -2.341 7.436 1.00 0.00 O ATOM 247 CB ILE A 21 -7.494 -2.477 5.367 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.230 -3.223 4.252 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.877 -1.005 5.369 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.384 -4.704 4.516 1.00 0.00 C ATOM 0 H ILE A 21 -6.280 -4.671 5.592 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.675 -2.230 4.234 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.788 -2.910 6.323 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.218 -2.781 4.121 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.691 -3.083 3.315 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.956 -0.910 5.486 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.376 -0.500 6.195 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.573 -0.549 4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.915 -5.169 3.685 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.399 -5.160 4.618 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.950 -4.853 5.436 1.00 0.00 H new ATOM 262 N PHE A 22 -4.811 -0.654 5.983 1.00 0.00 N ATOM 263 CA PHE A 22 -4.121 0.190 6.951 1.00 0.00 C ATOM 264 C PHE A 22 -4.716 1.595 6.971 1.00 0.00 C ATOM 265 O PHE A 22 -5.056 2.151 5.926 1.00 0.00 O ATOM 266 CB PHE A 22 -2.628 0.261 6.624 1.00 0.00 C ATOM 267 CG PHE A 22 -1.927 -1.063 6.732 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.476 -1.525 7.958 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.718 -1.845 5.607 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.830 -2.743 8.061 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.074 -3.064 5.704 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.628 -3.513 6.932 1.00 0.00 C ATOM 0 H PHE A 22 -4.907 -0.241 5.055 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.250 -0.253 7.938 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.504 0.647 5.612 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.150 0.972 7.298 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.631 -0.927 8.844 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.062 -1.498 4.644 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.484 -3.092 9.023 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.920 -3.665 4.820 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.122 -4.464 7.009 1.00 0.00 H new ATOM 282 N ARG A 23 -4.841 2.162 8.166 1.00 0.00 N ATOM 283 CA ARG A 23 -5.397 3.500 8.322 1.00 0.00 C ATOM 284 C ARG A 23 -4.693 4.492 7.401 1.00 0.00 C ATOM 285 O ARG A 23 -5.277 4.976 6.431 1.00 0.00 O ATOM 286 CB ARG A 23 -5.273 3.961 9.776 1.00 0.00 C ATOM 287 CG ARG A 23 -6.241 5.072 10.148 1.00 0.00 C ATOM 288 CD ARG A 23 -7.591 4.515 10.573 1.00 0.00 C ATOM 289 NE ARG A 23 -8.299 5.423 11.471 1.00 0.00 N ATOM 290 CZ ARG A 23 -8.962 6.497 11.057 1.00 0.00 C ATOM 291 NH1 ARG A 23 -9.008 6.795 9.766 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.582 7.275 11.936 1.00 0.00 N ATOM 0 H ARG A 23 -4.565 1.715 9.040 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.452 3.462 8.049 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.442 3.109 10.434 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.254 4.304 9.954 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.820 5.667 10.959 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.373 5.741 9.298 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.201 4.330 9.689 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.447 3.554 11.068 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.284 5.222 12.471 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.534 6.199 9.088 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.518 7.620 9.451 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.549 7.048 12.930 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.091 8.100 11.617 1.00 0.00 H new ATOM 306 N HIS A 24 -3.436 4.792 7.712 1.00 0.00 N ATOM 307 CA HIS A 24 -2.652 5.726 6.912 1.00 0.00 C ATOM 308 C HIS A 24 -1.514 5.006 6.196 1.00 0.00 C ATOM 309 O HIS A 24 -0.910 4.083 6.741 1.00 0.00 O ATOM 310 CB HIS A 24 -2.090 6.840 7.796 1.00 0.00 C ATOM 311 CG HIS A 24 -1.586 6.357 9.121 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.262 6.053 9.357 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.237 6.127 10.286 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.120 5.655 10.609 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.304 5.691 11.194 1.00 0.00 N ATOM 0 H HIS A 24 -2.939 4.402 8.512 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.310 6.164 6.162 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.277 7.337 7.267 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.866 7.587 7.962 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.293 6.261 10.467 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.806 5.352 11.075 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.494 5.436 12.163 1.00 0.00 H new ATOM 323 N SER A 25 -1.228 5.435 4.971 1.00 0.00 N ATOM 324 CA SER A 25 -0.165 4.828 4.177 1.00 0.00 C ATOM 325 C SER A 25 0.991 4.383 5.068 1.00 0.00 C ATOM 326 O SER A 25 1.422 3.231 5.015 1.00 0.00 O ATOM 327 CB SER A 25 0.339 5.814 3.122 1.00 0.00 C ATOM 328 OG SER A 25 -0.494 5.805 1.976 1.00 0.00 O ATOM 0 H SER A 25 -1.717 6.200 4.506 1.00 0.00 H new ATOM 0 HA SER A 25 -0.574 3.950 3.677 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.371 6.818 3.544 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.359 5.556 2.836 1.00 0.00 H new ATOM 0 HG SER A 25 -1.329 5.334 2.182 1.00 0.00 H new ATOM 334 N SER A 26 1.488 5.305 5.886 1.00 0.00 N ATOM 335 CA SER A 26 2.597 5.010 6.786 1.00 0.00 C ATOM 336 C SER A 26 2.501 3.583 7.316 1.00 0.00 C ATOM 337 O SER A 26 3.416 2.778 7.135 1.00 0.00 O ATOM 338 CB SER A 26 2.612 6.000 7.952 1.00 0.00 C ATOM 339 OG SER A 26 2.220 7.294 7.528 1.00 0.00 O ATOM 0 H SER A 26 1.141 6.262 5.944 1.00 0.00 H new ATOM 0 HA SER A 26 3.526 5.108 6.224 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.940 5.652 8.737 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.612 6.043 8.384 1.00 0.00 H new ATOM 0 HG SER A 26 2.236 7.907 8.292 1.00 0.00 H new ATOM 345 N LEU A 27 1.388 3.276 7.973 1.00 0.00 N ATOM 346 CA LEU A 27 1.171 1.945 8.531 1.00 0.00 C ATOM 347 C LEU A 27 1.498 0.865 7.505 1.00 0.00 C ATOM 348 O LEU A 27 2.214 -0.092 7.803 1.00 0.00 O ATOM 349 CB LEU A 27 -0.278 1.798 9.000 1.00 0.00 C ATOM 350 CG LEU A 27 -0.583 2.311 10.408 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.085 2.413 10.624 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.048 1.404 11.454 1.00 0.00 C ATOM 0 H LEU A 27 0.622 3.930 8.133 1.00 0.00 H new ATOM 0 HA LEU A 27 1.837 1.822 9.385 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.922 2.325 8.296 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.549 0.743 8.953 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.153 3.307 10.513 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.284 2.780 11.631 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.511 3.103 9.896 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.538 1.429 10.500 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.179 1.784 12.450 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.353 0.396 11.350 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.128 1.382 11.312 1.00 0.00 H new ATOM 364 N LEU A 28 0.971 1.025 6.296 1.00 0.00 N ATOM 365 CA LEU A 28 1.209 0.064 5.225 1.00 0.00 C ATOM 366 C LEU A 28 2.677 0.063 4.810 1.00 0.00 C ATOM 367 O LEU A 28 3.245 -0.986 4.506 1.00 0.00 O ATOM 368 CB LEU A 28 0.327 0.388 4.018 1.00 0.00 C ATOM 369 CG LEU A 28 0.731 -0.266 2.696 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.662 -1.781 2.806 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.155 0.230 1.563 1.00 0.00 C ATOM 0 H LEU A 28 0.376 1.811 6.033 1.00 0.00 H new ATOM 0 HA LEU A 28 0.955 -0.928 5.598 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.695 0.090 4.250 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.320 1.469 3.878 1.00 0.00 H new ATOM 0 HG LEU A 28 1.761 0.014 2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.953 -2.228 1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.340 -2.120 3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.356 -2.082 3.052 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.147 -0.246 0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.194 -0.019 1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.053 1.311 1.468 1.00 0.00 H new ATOM 383 N ILE A 29 3.285 1.244 4.803 1.00 0.00 N ATOM 384 CA ILE A 29 4.688 1.378 4.429 1.00 0.00 C ATOM 385 C ILE A 29 5.576 0.498 5.303 1.00 0.00 C ATOM 386 O ILE A 29 6.464 -0.192 4.805 1.00 0.00 O ATOM 387 CB ILE A 29 5.163 2.839 4.540 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.372 3.730 3.580 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.654 2.934 4.253 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.836 5.169 3.571 1.00 0.00 C ATOM 0 H ILE A 29 2.829 2.122 5.052 1.00 0.00 H new ATOM 0 HA ILE A 29 4.770 1.056 3.391 1.00 0.00 H new ATOM 0 HB ILE A 29 4.986 3.187 5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.452 3.325 2.571 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.317 3.698 3.853 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.975 3.972 4.335 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.203 2.327 4.973 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.854 2.571 3.245 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.231 5.742 2.868 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.730 5.592 4.570 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.882 5.212 3.268 1.00 0.00 H new ATOM 402 N GLU A 30 5.328 0.528 6.609 1.00 0.00 N ATOM 403 CA GLU A 30 6.105 -0.268 7.552 1.00 0.00 C ATOM 404 C GLU A 30 5.781 -1.752 7.407 1.00 0.00 C ATOM 405 O GLU A 30 6.642 -2.609 7.605 1.00 0.00 O ATOM 406 CB GLU A 30 5.830 0.188 8.986 1.00 0.00 C ATOM 407 CG GLU A 30 6.533 1.483 9.358 1.00 0.00 C ATOM 408 CD GLU A 30 8.042 1.381 9.245 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.679 0.911 10.211 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.585 1.771 8.190 1.00 0.00 O ATOM 0 H GLU A 30 4.596 1.094 7.038 1.00 0.00 H new ATOM 0 HA GLU A 30 7.162 -0.121 7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.756 0.317 9.118 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.144 -0.597 9.674 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.177 2.284 8.710 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.266 1.756 10.379 1.00 0.00 H new ATOM 417 N HIS A 31 4.532 -2.048 7.061 1.00 0.00 N ATOM 418 CA HIS A 31 4.093 -3.428 6.890 1.00 0.00 C ATOM 419 C HIS A 31 4.757 -4.063 5.672 1.00 0.00 C ATOM 420 O HIS A 31 5.285 -5.171 5.749 1.00 0.00 O ATOM 421 CB HIS A 31 2.572 -3.488 6.745 1.00 0.00 C ATOM 422 CG HIS A 31 2.088 -4.690 5.994 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.793 -5.890 6.605 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.846 -4.871 4.675 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.393 -6.759 5.693 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.416 -6.165 4.514 1.00 0.00 N ATOM 0 H HIS A 31 3.807 -1.351 6.894 1.00 0.00 H new ATOM 0 HA HIS A 31 4.388 -3.989 7.777 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.120 -3.484 7.737 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.228 -2.588 6.234 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.871 -6.078 7.604 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.968 -4.135 3.894 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.098 -7.781 5.880 1.00 0.00 H new ATOM 434 N GLN A 32 4.724 -3.352 4.549 1.00 0.00 N ATOM 435 CA GLN A 32 5.322 -3.847 3.314 1.00 0.00 C ATOM 436 C GLN A 32 6.744 -4.342 3.558 1.00 0.00 C ATOM 437 O GLN A 32 7.133 -5.404 3.074 1.00 0.00 O ATOM 438 CB GLN A 32 5.327 -2.749 2.249 1.00 0.00 C ATOM 439 CG GLN A 32 3.942 -2.395 1.734 1.00 0.00 C ATOM 440 CD GLN A 32 3.980 -1.696 0.389 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.032 -1.232 -0.053 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.831 -1.617 -0.271 1.00 0.00 N ATOM 0 H GLN A 32 4.290 -2.432 4.469 1.00 0.00 H new ATOM 0 HA GLN A 32 4.721 -4.684 2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.791 -1.854 2.664 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.946 -3.070 1.411 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.347 -3.304 1.650 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.442 -1.753 2.459 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.983 -2.015 0.132 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.796 -1.158 -1.181 1.00 0.00 H new ATOM 451 N ALA A 33 7.514 -3.565 4.312 1.00 0.00 N ATOM 452 CA ALA A 33 8.893 -3.925 4.621 1.00 0.00 C ATOM 453 C ALA A 33 8.998 -5.391 5.030 1.00 0.00 C ATOM 454 O ALA A 33 9.956 -6.078 4.674 1.00 0.00 O ATOM 455 CB ALA A 33 9.439 -3.027 5.721 1.00 0.00 C ATOM 0 H ALA A 33 7.207 -2.682 4.720 1.00 0.00 H new ATOM 0 HA ALA A 33 9.491 -3.782 3.721 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.469 -3.307 5.941 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.408 -1.988 5.392 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.832 -3.141 6.619 1.00 0.00 H new ATOM 461 N LEU A 34 8.009 -5.863 5.780 1.00 0.00 N ATOM 462 CA LEU A 34 7.991 -7.248 6.239 1.00 0.00 C ATOM 463 C LEU A 34 8.077 -8.213 5.061 1.00 0.00 C ATOM 464 O LEU A 34 8.799 -9.209 5.113 1.00 0.00 O ATOM 465 CB LEU A 34 6.720 -7.522 7.045 1.00 0.00 C ATOM 466 CG LEU A 34 5.497 -7.962 6.241 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.627 -9.420 5.826 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.223 -7.747 7.046 1.00 0.00 C ATOM 0 H LEU A 34 7.209 -5.308 6.083 1.00 0.00 H new ATOM 0 HA LEU A 34 8.860 -7.405 6.878 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.941 -8.293 7.783 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.461 -6.618 7.596 1.00 0.00 H new ATOM 0 HG LEU A 34 5.441 -7.352 5.339 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.747 -9.715 5.255 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.518 -9.545 5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.709 -10.045 6.715 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.363 -8.066 6.458 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.271 -8.331 7.965 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.122 -6.690 7.292 1.00 0.00 H new ATOM 480 N HIS A 35 7.338 -7.909 3.998 1.00 0.00 N ATOM 481 CA HIS A 35 7.334 -8.749 2.806 1.00 0.00 C ATOM 482 C HIS A 35 8.740 -8.880 2.228 1.00 0.00 C ATOM 483 O HIS A 35 9.265 -9.985 2.093 1.00 0.00 O ATOM 484 CB HIS A 35 6.389 -8.169 1.752 1.00 0.00 C ATOM 485 CG HIS A 35 4.940 -8.388 2.061 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.422 -9.619 2.403 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.899 -7.524 2.080 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.123 -9.503 2.617 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.781 -8.241 2.428 1.00 0.00 N ATOM 0 H HIS A 35 6.735 -7.088 3.938 1.00 0.00 H new ATOM 0 HA HIS A 35 6.984 -9.741 3.092 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.574 -7.099 1.659 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.618 -8.617 0.785 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.957 -10.484 2.479 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.940 -6.467 1.862 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.455 -10.304 2.898 1.00 0.00 H new