USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 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= -4.36! C(o=-4.3!,f=-5.7!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.0474 USER MOD Set 2.1: A 15 CYS SG : rot 50:sc= -1.2 USER MOD Set 2.2: A 18 CYS SG : rot -61:sc= -0.314 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -5.83! C(o=-8!,f=-11!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.625 K(o=-8,f=-11) USER MOD Set 3.1: A 13 SER OG : rot 39:sc= 0.787 USER MOD Set 3.2: A 25 SER OG : rot 2:sc= 0.805 USER MOD Single : A 16 GLN : amide:sc= -0.82! C(o=-0.82!,f=-4.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.15 K(o=-0.15,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.741 2.347 1.670 1.00 0.00 N ATOM 137 CA SER A 13 -3.400 1.789 1.537 1.00 0.00 C ATOM 138 C SER A 13 -3.396 0.299 1.864 1.00 0.00 C ATOM 139 O SER A 13 -2.735 -0.138 2.805 1.00 0.00 O ATOM 140 CB SER A 13 -2.425 2.528 2.456 1.00 0.00 C ATOM 141 OG SER A 13 -2.564 3.932 2.324 1.00 0.00 O ATOM 0 HA SER A 13 -3.081 1.916 0.503 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.605 2.237 3.491 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.402 2.237 2.216 1.00 0.00 H new ATOM 0 HG SER A 13 -3.512 4.159 2.220 1.00 0.00 H new ATOM 147 N GLU A 14 -4.140 -0.475 1.080 1.00 0.00 N ATOM 148 CA GLU A 14 -4.223 -1.916 1.287 1.00 0.00 C ATOM 149 C GLU A 14 -3.011 -2.622 0.686 1.00 0.00 C ATOM 150 O GLU A 14 -2.565 -2.288 -0.413 1.00 0.00 O ATOM 151 CB GLU A 14 -5.508 -2.469 0.668 1.00 0.00 C ATOM 152 CG GLU A 14 -5.471 -3.969 0.426 1.00 0.00 C ATOM 153 CD GLU A 14 -6.711 -4.476 -0.283 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.192 -3.786 -1.206 1.00 0.00 O ATOM 155 OE2 GLU A 14 -7.201 -5.564 0.086 1.00 0.00 O ATOM 0 H GLU A 14 -4.693 -0.129 0.296 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.236 -2.103 2.361 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.347 -2.236 1.324 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.693 -1.961 -0.279 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.591 -4.216 -0.168 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.366 -4.485 1.381 1.00 0.00 H new ATOM 162 N CYS A 15 -2.482 -3.600 1.413 1.00 0.00 N ATOM 163 CA CYS A 15 -1.322 -4.354 0.955 1.00 0.00 C ATOM 164 C CYS A 15 -1.721 -5.371 -0.111 1.00 0.00 C ATOM 165 O CYS A 15 -2.003 -6.529 0.198 1.00 0.00 O ATOM 166 CB CYS A 15 -0.653 -5.067 2.132 1.00 0.00 C ATOM 167 SG CYS A 15 1.070 -5.568 1.816 1.00 0.00 S ATOM 0 H CYS A 15 -2.839 -3.889 2.324 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.614 -3.652 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.675 -4.410 3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.237 -5.952 2.386 1.00 0.00 H new ATOM 0 HG CYS A 15 1.736 -4.557 1.344 1.00 0.00 H new ATOM 172 N GLN A 16 -1.741 -4.930 -1.364 1.00 0.00 N ATOM 173 CA GLN A 16 -2.105 -5.802 -2.475 1.00 0.00 C ATOM 174 C GLN A 16 -1.325 -7.111 -2.418 1.00 0.00 C ATOM 175 O GLN A 16 -1.729 -8.111 -3.010 1.00 0.00 O ATOM 176 CB GLN A 16 -1.848 -5.099 -3.808 1.00 0.00 C ATOM 177 CG GLN A 16 -0.470 -4.463 -3.905 1.00 0.00 C ATOM 178 CD GLN A 16 -0.454 -3.029 -3.411 1.00 0.00 C ATOM 179 OE1 GLN A 16 -1.481 -2.491 -2.998 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.716 -2.402 -3.452 1.00 0.00 N ATOM 0 H GLN A 16 -1.510 -3.974 -1.636 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.168 -6.030 -2.392 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.964 -5.820 -4.618 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.605 -4.329 -3.955 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.240 -5.052 -3.324 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.133 -4.490 -4.941 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.542 -2.887 -3.802 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.788 -1.436 -3.133 1.00 0.00 H new ATOM 189 N GLU A 17 -0.206 -7.097 -1.700 1.00 0.00 N ATOM 190 CA GLU A 17 0.630 -8.284 -1.568 1.00 0.00 C ATOM 191 C GLU A 17 -0.104 -9.385 -0.809 1.00 0.00 C ATOM 192 O GLU A 17 -0.283 -10.492 -1.317 1.00 0.00 O ATOM 193 CB GLU A 17 1.936 -7.937 -0.848 1.00 0.00 C ATOM 194 CG GLU A 17 3.026 -7.430 -1.777 1.00 0.00 C ATOM 195 CD GLU A 17 4.417 -7.619 -1.202 1.00 0.00 C ATOM 196 OE1 GLU A 17 4.912 -8.765 -1.213 1.00 0.00 O ATOM 197 OE2 GLU A 17 5.009 -6.621 -0.740 1.00 0.00 O ATOM 0 H GLU A 17 0.142 -6.278 -1.202 1.00 0.00 H new ATOM 0 HA GLU A 17 0.860 -8.648 -2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.734 -7.179 -0.091 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.299 -8.822 -0.324 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.957 -7.953 -2.731 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.862 -6.372 -1.981 1.00 0.00 H new ATOM 204 N CYS A 18 -0.527 -9.073 0.412 1.00 0.00 N ATOM 205 CA CYS A 18 -1.241 -10.035 1.243 1.00 0.00 C ATOM 206 C CYS A 18 -2.724 -9.686 1.326 1.00 0.00 C ATOM 207 O CYS A 18 -3.583 -10.565 1.274 1.00 0.00 O ATOM 208 CB CYS A 18 -0.636 -10.075 2.648 1.00 0.00 C ATOM 209 SG CYS A 18 -0.637 -8.468 3.504 1.00 0.00 S ATOM 0 H CYS A 18 -0.387 -8.161 0.848 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.142 -11.019 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.190 -10.796 3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.390 -10.438 2.580 1.00 0.00 H new ATOM 0 HG CYS A 18 0.065 -7.613 2.822 1.00 0.00 H new ATOM 214 N GLY A 19 -3.017 -8.396 1.455 1.00 0.00 N ATOM 215 CA GLY A 19 -4.396 -7.953 1.543 1.00 0.00 C ATOM 216 C GLY A 19 -4.728 -7.354 2.896 1.00 0.00 C ATOM 217 O GLY A 19 -5.833 -7.531 3.408 1.00 0.00 O ATOM 0 H GLY A 19 -2.324 -7.649 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.587 -7.214 0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.058 -8.797 1.350 1.00 0.00 H new ATOM 221 N LYS A 20 -3.767 -6.644 3.478 1.00 0.00 N ATOM 222 CA LYS A 20 -3.961 -6.017 4.780 1.00 0.00 C ATOM 223 C LYS A 20 -4.222 -4.521 4.630 1.00 0.00 C ATOM 224 O LYS A 20 -3.350 -3.771 4.190 1.00 0.00 O ATOM 225 CB LYS A 20 -2.735 -6.245 5.667 1.00 0.00 C ATOM 226 CG LYS A 20 -3.057 -6.288 7.151 1.00 0.00 C ATOM 227 CD LYS A 20 -2.056 -7.139 7.914 1.00 0.00 C ATOM 228 CE LYS A 20 -1.975 -6.727 9.376 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.172 -7.169 10.144 1.00 0.00 N ATOM 0 H LYS A 20 -2.846 -6.489 3.068 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.832 -6.475 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.259 -7.182 5.380 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.012 -5.451 5.484 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.057 -5.275 7.554 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.061 -6.688 7.295 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.342 -8.189 7.846 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.072 -7.046 7.454 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.078 -7.154 9.824 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.880 -5.643 9.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.079 -6.869 11.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.026 -6.742 9.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.249 -8.205 10.102 1.00 0.00 H new ATOM 243 N ILE A 21 -5.424 -4.095 5.000 1.00 0.00 N ATOM 244 CA ILE A 21 -5.797 -2.689 4.909 1.00 0.00 C ATOM 245 C ILE A 21 -5.184 -1.882 6.049 1.00 0.00 C ATOM 246 O ILE A 21 -5.165 -2.326 7.197 1.00 0.00 O ATOM 247 CB ILE A 21 -7.327 -2.509 4.933 1.00 0.00 C ATOM 248 CG1 ILE A 21 -7.968 -3.253 3.760 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.687 -1.032 4.891 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.212 -4.720 4.037 1.00 0.00 C ATOM 0 H ILE A 21 -6.157 -4.703 5.366 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.411 -2.322 3.958 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.713 -2.931 5.861 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.916 -2.776 3.512 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.325 -3.159 2.885 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.771 -0.921 4.909 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.257 -0.528 5.756 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.292 -0.587 3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.668 -5.184 3.163 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.264 -5.212 4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.880 -4.823 4.892 1.00 0.00 H new ATOM 262 N PHE A 22 -4.685 -0.694 5.724 1.00 0.00 N ATOM 263 CA PHE A 22 -4.071 0.176 6.720 1.00 0.00 C ATOM 264 C PHE A 22 -4.668 1.579 6.659 1.00 0.00 C ATOM 265 O PHE A 22 -4.844 2.144 5.580 1.00 0.00 O ATOM 266 CB PHE A 22 -2.558 0.244 6.507 1.00 0.00 C ATOM 267 CG PHE A 22 -1.864 -1.073 6.711 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.515 -1.497 7.983 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.560 -1.886 5.631 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.876 -2.708 8.175 1.00 0.00 C ATOM 271 CE2 PHE A 22 -0.923 -3.098 5.817 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.579 -3.509 7.090 1.00 0.00 C ATOM 0 H PHE A 22 -4.694 -0.312 4.778 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.273 -0.244 7.705 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.357 0.599 5.496 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.135 0.978 7.193 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.745 -0.874 8.835 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.824 -1.569 4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.610 -3.027 9.172 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.694 -3.724 4.967 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.079 -4.455 7.237 1.00 0.00 H new ATOM 282 N ARG A 23 -4.979 2.135 7.826 1.00 0.00 N ATOM 283 CA ARG A 23 -5.558 3.470 7.906 1.00 0.00 C ATOM 284 C ARG A 23 -4.815 4.440 6.992 1.00 0.00 C ATOM 285 O ARG A 23 -5.369 4.932 6.008 1.00 0.00 O ATOM 286 CB ARG A 23 -5.520 3.980 9.347 1.00 0.00 C ATOM 287 CG ARG A 23 -6.535 5.075 9.633 1.00 0.00 C ATOM 288 CD ARG A 23 -7.915 4.497 9.909 1.00 0.00 C ATOM 289 NE ARG A 23 -8.117 4.215 11.327 1.00 0.00 N ATOM 290 CZ ARG A 23 -8.227 5.158 12.256 1.00 0.00 C ATOM 291 NH1 ARG A 23 -8.156 6.438 11.917 1.00 0.00 N ATOM 292 NH2 ARG A 23 -8.410 4.822 13.526 1.00 0.00 N ATOM 0 H ARG A 23 -4.839 1.681 8.729 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.595 3.409 7.577 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.699 3.145 10.024 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.521 4.357 9.564 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.207 5.662 10.491 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.587 5.755 8.783 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.676 5.198 9.567 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.045 3.580 9.335 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.177 3.240 11.621 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.017 6.700 10.941 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.241 7.160 12.632 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.466 3.838 13.790 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.494 5.547 14.238 1.00 0.00 H new ATOM 306 N HIS A 24 -3.557 4.713 7.325 1.00 0.00 N ATOM 307 CA HIS A 24 -2.738 5.625 6.534 1.00 0.00 C ATOM 308 C HIS A 24 -1.561 4.888 5.902 1.00 0.00 C ATOM 309 O HIS A 24 -1.010 3.957 6.490 1.00 0.00 O ATOM 310 CB HIS A 24 -2.226 6.771 7.407 1.00 0.00 C ATOM 311 CG HIS A 24 -1.826 6.343 8.785 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.519 6.090 9.144 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.569 6.124 9.895 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.475 5.733 10.416 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.706 5.746 10.894 1.00 0.00 N ATOM 0 H HIS A 24 -3.083 4.316 8.136 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.359 6.034 5.737 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.370 7.235 6.917 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.002 7.533 7.483 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.641 6.227 9.979 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.416 5.475 10.970 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.973 5.513 11.851 1.00 0.00 H new ATOM 323 N SER A 25 -1.182 5.309 4.699 1.00 0.00 N ATOM 324 CA SER A 25 -0.074 4.686 3.985 1.00 0.00 C ATOM 325 C SER A 25 1.031 4.270 4.952 1.00 0.00 C ATOM 326 O SER A 25 1.451 3.114 4.971 1.00 0.00 O ATOM 327 CB SER A 25 0.487 5.647 2.934 1.00 0.00 C ATOM 328 OG SER A 25 -0.331 5.671 1.777 1.00 0.00 O ATOM 0 H SER A 25 -1.626 6.079 4.199 1.00 0.00 H new ATOM 0 HA SER A 25 -0.451 3.793 3.487 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.557 6.650 3.354 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.498 5.344 2.662 1.00 0.00 H new ATOM 0 HG SER A 25 -1.108 5.090 1.914 1.00 0.00 H new ATOM 334 N SER A 26 1.496 5.223 5.753 1.00 0.00 N ATOM 335 CA SER A 26 2.555 4.958 6.721 1.00 0.00 C ATOM 336 C SER A 26 2.436 3.544 7.283 1.00 0.00 C ATOM 337 O SER A 26 3.320 2.709 7.087 1.00 0.00 O ATOM 338 CB SER A 26 2.501 5.978 7.860 1.00 0.00 C ATOM 339 OG SER A 26 2.225 7.278 7.368 1.00 0.00 O ATOM 0 H SER A 26 1.157 6.185 5.751 1.00 0.00 H new ATOM 0 HA SER A 26 3.513 5.047 6.208 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.734 5.687 8.577 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.451 5.982 8.394 1.00 0.00 H new ATOM 0 HG SER A 26 2.194 7.911 8.116 1.00 0.00 H new ATOM 345 N LEU A 27 1.336 3.283 7.981 1.00 0.00 N ATOM 346 CA LEU A 27 1.100 1.971 8.573 1.00 0.00 C ATOM 347 C LEU A 27 1.459 0.859 7.593 1.00 0.00 C ATOM 348 O LEU A 27 2.145 -0.100 7.949 1.00 0.00 O ATOM 349 CB LEU A 27 -0.364 1.838 8.998 1.00 0.00 C ATOM 350 CG LEU A 27 -0.713 2.384 10.383 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.221 2.449 10.567 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.077 1.528 11.469 1.00 0.00 C ATOM 0 H LEU A 27 0.594 3.962 8.151 1.00 0.00 H new ATOM 0 HA LEU A 27 1.738 1.876 9.452 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.983 2.350 8.261 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.636 0.783 8.966 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.314 3.395 10.465 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.450 2.840 11.558 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.652 3.104 9.810 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.643 1.449 10.465 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.336 1.931 12.448 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.445 0.505 11.389 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.006 1.534 11.349 1.00 0.00 H new ATOM 364 N LEU A 28 0.994 0.995 6.355 1.00 0.00 N ATOM 365 CA LEU A 28 1.269 0.003 5.322 1.00 0.00 C ATOM 366 C LEU A 28 2.750 -0.007 4.956 1.00 0.00 C ATOM 367 O LEU A 28 3.324 -1.061 4.679 1.00 0.00 O ATOM 368 CB LEU A 28 0.426 0.287 4.077 1.00 0.00 C ATOM 369 CG LEU A 28 0.884 -0.393 2.787 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.573 -1.881 2.828 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.226 0.258 1.579 1.00 0.00 C ATOM 0 H LEU A 28 0.425 1.782 6.043 1.00 0.00 H new ATOM 0 HA LEU A 28 1.005 -0.978 5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.600 -0.018 4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.411 1.364 3.911 1.00 0.00 H new ATOM 0 HG LEU A 28 1.963 -0.271 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.906 -2.348 1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.091 -2.338 3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.502 -2.025 2.941 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.563 -0.239 0.669 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.857 0.167 1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.500 1.312 1.540 1.00 0.00 H new ATOM 383 N ILE A 29 3.362 1.172 4.959 1.00 0.00 N ATOM 384 CA ILE A 29 4.777 1.298 4.630 1.00 0.00 C ATOM 385 C ILE A 29 5.639 0.485 5.590 1.00 0.00 C ATOM 386 O ILE A 29 6.629 -0.123 5.187 1.00 0.00 O ATOM 387 CB ILE A 29 5.234 2.768 4.666 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.403 3.608 3.694 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.715 2.871 4.332 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.699 5.089 3.770 1.00 0.00 C ATOM 0 H ILE A 29 2.901 2.053 5.185 1.00 0.00 H new ATOM 0 HA ILE A 29 4.902 0.912 3.618 1.00 0.00 H new ATOM 0 HB ILE A 29 5.081 3.156 5.673 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.587 3.261 2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.345 3.446 3.900 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.023 3.916 4.362 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.293 2.302 5.060 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.892 2.469 3.334 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.074 5.622 3.054 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.488 5.451 4.776 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.749 5.263 3.535 1.00 0.00 H new ATOM 402 N GLU A 30 5.253 0.479 6.862 1.00 0.00 N ATOM 403 CA GLU A 30 5.991 -0.260 7.880 1.00 0.00 C ATOM 404 C GLU A 30 5.736 -1.760 7.755 1.00 0.00 C ATOM 405 O GLU A 30 6.617 -2.575 8.030 1.00 0.00 O ATOM 406 CB GLU A 30 5.596 0.220 9.278 1.00 0.00 C ATOM 407 CG GLU A 30 6.146 1.592 9.628 1.00 0.00 C ATOM 408 CD GLU A 30 7.652 1.675 9.469 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.334 0.663 9.735 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.149 2.752 9.078 1.00 0.00 O ATOM 0 H GLU A 30 4.434 0.977 7.212 1.00 0.00 H new ATOM 0 HA GLU A 30 7.054 -0.075 7.727 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.509 0.244 9.351 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.949 -0.502 10.014 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.675 2.341 8.991 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.879 1.835 10.657 1.00 0.00 H new ATOM 417 N HIS A 31 4.525 -2.115 7.337 1.00 0.00 N ATOM 418 CA HIS A 31 4.154 -3.517 7.175 1.00 0.00 C ATOM 419 C HIS A 31 4.845 -4.125 5.958 1.00 0.00 C ATOM 420 O HIS A 31 5.423 -5.208 6.039 1.00 0.00 O ATOM 421 CB HIS A 31 2.637 -3.651 7.035 1.00 0.00 C ATOM 422 CG HIS A 31 2.206 -4.931 6.388 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.924 -6.077 7.101 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.008 -5.242 5.085 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.573 -7.038 6.265 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.616 -6.557 5.036 1.00 0.00 N ATOM 0 H HIS A 31 3.785 -1.453 7.105 1.00 0.00 H new ATOM 0 HA HIS A 31 4.479 -4.059 8.063 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.182 -3.582 8.023 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.259 -2.813 6.450 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.135 -4.579 4.242 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.298 -8.045 6.540 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.394 -7.078 4.188 1.00 0.00 H new ATOM 434 N GLN A 32 4.779 -3.420 4.833 1.00 0.00 N ATOM 435 CA GLN A 32 5.397 -3.892 3.600 1.00 0.00 C ATOM 436 C GLN A 32 6.816 -4.391 3.858 1.00 0.00 C ATOM 437 O GLN A 32 7.199 -5.466 3.399 1.00 0.00 O ATOM 438 CB GLN A 32 5.419 -2.775 2.555 1.00 0.00 C ATOM 439 CG GLN A 32 4.057 -2.487 1.944 1.00 0.00 C ATOM 440 CD GLN A 32 4.145 -1.618 0.705 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.221 -1.140 0.344 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.011 -1.409 0.046 1.00 0.00 N ATOM 0 H GLN A 32 4.304 -2.521 4.750 1.00 0.00 H new ATOM 0 HA GLN A 32 4.802 -4.723 3.221 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.801 -1.864 3.017 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.115 -3.046 1.761 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.571 -3.429 1.689 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.428 -1.994 2.685 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.142 -1.825 0.381 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.009 -0.832 -0.795 1.00 0.00 H new ATOM 451 N ALA A 33 7.590 -3.601 4.595 1.00 0.00 N ATOM 452 CA ALA A 33 8.965 -3.963 4.916 1.00 0.00 C ATOM 453 C ALA A 33 9.078 -5.446 5.254 1.00 0.00 C ATOM 454 O ALA A 33 10.054 -6.103 4.891 1.00 0.00 O ATOM 455 CB ALA A 33 9.478 -3.116 6.071 1.00 0.00 C ATOM 0 H ALA A 33 7.288 -2.706 4.981 1.00 0.00 H new ATOM 0 HA ALA A 33 9.580 -3.770 4.037 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.506 -3.397 6.300 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.443 -2.063 5.793 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.853 -3.281 6.949 1.00 0.00 H new ATOM 461 N LEU A 34 8.074 -5.967 5.951 1.00 0.00 N ATOM 462 CA LEU A 34 8.061 -7.373 6.338 1.00 0.00 C ATOM 463 C LEU A 34 8.153 -8.277 5.113 1.00 0.00 C ATOM 464 O LEU A 34 8.891 -9.262 5.109 1.00 0.00 O ATOM 465 CB LEU A 34 6.791 -7.693 7.128 1.00 0.00 C ATOM 466 CG LEU A 34 5.566 -8.084 6.300 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.711 -9.502 5.769 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.297 -7.950 7.129 1.00 0.00 C ATOM 0 H LEU A 34 7.259 -5.437 6.259 1.00 0.00 H new ATOM 0 HA LEU A 34 8.931 -7.558 6.969 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.012 -8.506 7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.534 -6.823 7.732 1.00 0.00 H new ATOM 0 HG LEU A 34 5.494 -7.405 5.450 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.830 -9.763 5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.598 -9.566 5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.809 -10.195 6.605 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.436 -8.232 6.524 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.360 -8.604 7.999 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.186 -6.917 7.459 1.00 0.00 H new ATOM 480 N HIS A 35 7.399 -7.934 4.073 1.00 0.00 N ATOM 481 CA HIS A 35 7.397 -8.713 2.840 1.00 0.00 C ATOM 482 C HIS A 35 8.764 -8.663 2.164 1.00 0.00 C ATOM 483 O HIS A 35 9.283 -9.684 1.715 1.00 0.00 O ATOM 484 CB HIS A 35 6.324 -8.192 1.884 1.00 0.00 C ATOM 485 CG HIS A 35 4.928 -8.524 2.313 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.535 -9.795 2.679 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.829 -7.743 2.436 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.255 -9.780 3.006 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.803 -8.547 2.868 1.00 0.00 N ATOM 0 H HIS A 35 6.782 -7.122 4.060 1.00 0.00 H new ATOM 0 HA HIS A 35 7.174 -9.749 3.095 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.421 -7.110 1.797 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.499 -8.609 0.892 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.138 -10.617 2.695 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.770 -6.684 2.232 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.676 -10.632 3.331 1.00 0.00 H new