USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 -100:sc= 0.225 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.22 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.842 K(o=-7.3,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.42 K(o=-7.3,f=-10!) USER MOD Single : A 13 TYR OH : 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= -5.73! C(o=-5.7!,f=-3.6!) USER MOD Single : A 25 HIS : no HD1:sc= -1.25 X(o=-1.3,f=-0.88) USER MOD Single : A 27 SER OG : rot 180:sc= -0.0237 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0103 K(o=-0.01,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.598 -5.007 -0.100 1.00 0.00 N ATOM 139 CA TYR A 13 -3.563 -3.993 0.065 1.00 0.00 C ATOM 140 C TYR A 13 -2.372 -4.550 0.839 1.00 0.00 C ATOM 141 O TYR A 13 -2.478 -4.857 2.025 1.00 0.00 O ATOM 142 CB TYR A 13 -4.129 -2.770 0.789 1.00 0.00 C ATOM 143 CG TYR A 13 -5.561 -2.455 0.418 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.871 -1.881 -0.809 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.603 -2.733 1.293 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.177 -1.591 -1.152 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.913 -2.448 0.958 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.195 -1.877 -0.265 1.00 0.00 C ATOM 149 OH TYR A 13 -9.498 -1.591 -0.604 1.00 0.00 O ATOM 0 HA TYR A 13 -3.221 -3.695 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.069 -2.935 1.865 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.506 -1.905 0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.077 -1.658 -1.506 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.386 -3.180 2.252 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.400 -1.143 -2.109 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.711 -2.671 1.650 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.092 -1.855 0.129 1.00 0.00 H new ATOM 159 N GLU A 14 -1.238 -4.676 0.156 1.00 0.00 N ATOM 160 CA GLU A 14 -0.027 -5.196 0.779 1.00 0.00 C ATOM 161 C GLU A 14 1.208 -4.462 0.263 1.00 0.00 C ATOM 162 O GLU A 14 1.518 -4.504 -0.928 1.00 0.00 O ATOM 163 CB GLU A 14 0.109 -6.696 0.508 1.00 0.00 C ATOM 164 CG GLU A 14 1.462 -7.265 0.901 1.00 0.00 C ATOM 165 CD GLU A 14 2.465 -7.223 -0.235 1.00 0.00 C ATOM 166 OE1 GLU A 14 2.049 -6.964 -1.384 1.00 0.00 O ATOM 167 OE2 GLU A 14 3.665 -7.451 0.023 1.00 0.00 O ATOM 0 H GLU A 14 -1.133 -4.425 -0.827 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.104 -5.033 1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.671 -7.227 1.053 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.060 -6.882 -0.553 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.855 -6.704 1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.336 -8.296 1.232 1.00 0.00 H new ATOM 174 N CYS A 15 1.909 -3.788 1.169 1.00 0.00 N ATOM 175 CA CYS A 15 3.109 -3.043 0.808 1.00 0.00 C ATOM 176 C CYS A 15 3.984 -3.850 -0.146 1.00 0.00 C ATOM 177 O CYS A 15 3.790 -5.054 -0.315 1.00 0.00 O ATOM 178 CB CYS A 15 3.905 -2.678 2.063 1.00 0.00 C ATOM 179 SG CYS A 15 4.941 -1.191 1.881 1.00 0.00 S ATOM 0 H CYS A 15 1.666 -3.743 2.159 1.00 0.00 H new ATOM 0 HA CYS A 15 2.800 -2.128 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.210 -2.525 2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.542 -3.520 2.334 1.00 0.00 H new ATOM 0 HG CYS A 15 6.172 -1.544 1.658 1.00 0.00 H new ATOM 184 N ASP A 16 4.948 -3.179 -0.767 1.00 0.00 N ATOM 185 CA ASP A 16 5.854 -3.833 -1.703 1.00 0.00 C ATOM 186 C ASP A 16 7.237 -4.015 -1.084 1.00 0.00 C ATOM 187 O ASP A 16 7.924 -5.001 -1.352 1.00 0.00 O ATOM 188 CB ASP A 16 5.963 -3.019 -2.994 1.00 0.00 C ATOM 189 CG ASP A 16 4.641 -2.919 -3.728 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.990 -3.966 -3.923 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.256 -1.793 -4.108 1.00 0.00 O ATOM 0 H ASP A 16 5.122 -2.182 -0.639 1.00 0.00 H new ATOM 0 HA ASP A 16 5.447 -4.817 -1.936 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.322 -2.017 -2.759 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.705 -3.478 -3.648 1.00 0.00 H new ATOM 196 N VAL A 17 7.639 -3.056 -0.255 1.00 0.00 N ATOM 197 CA VAL A 17 8.940 -3.111 0.402 1.00 0.00 C ATOM 198 C VAL A 17 8.902 -4.028 1.619 1.00 0.00 C ATOM 199 O VAL A 17 9.596 -5.045 1.665 1.00 0.00 O ATOM 200 CB VAL A 17 9.404 -1.710 0.843 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.752 -1.790 1.543 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.470 -0.770 -0.352 1.00 0.00 C ATOM 0 H VAL A 17 7.083 -2.233 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 17 9.647 -3.508 -0.326 1.00 0.00 H new ATOM 0 HB VAL A 17 8.677 -1.311 1.550 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.064 -0.791 1.847 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.668 -2.428 2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.492 -2.209 0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.800 0.215 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.175 -1.162 -1.085 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.482 -0.689 -0.806 1.00 0.00 H new ATOM 212 N CYS A 18 8.088 -3.663 2.604 1.00 0.00 N ATOM 213 CA CYS A 18 7.959 -4.453 3.822 1.00 0.00 C ATOM 214 C CYS A 18 6.933 -5.568 3.642 1.00 0.00 C ATOM 215 O CYS A 18 6.942 -6.558 4.374 1.00 0.00 O ATOM 216 CB CYS A 18 7.553 -3.557 4.995 1.00 0.00 C ATOM 217 SG CYS A 18 5.855 -2.908 4.882 1.00 0.00 S ATOM 0 H CYS A 18 7.508 -2.825 2.582 1.00 0.00 H new ATOM 0 HA CYS A 18 8.927 -4.905 4.036 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.654 -4.122 5.922 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.247 -2.719 5.056 1.00 0.00 H new ATOM 0 HG CYS A 18 5.724 -2.225 3.783 1.00 0.00 H new ATOM 222 N ARG A 19 6.052 -5.401 2.662 1.00 0.00 N ATOM 223 CA ARG A 19 5.019 -6.392 2.385 1.00 0.00 C ATOM 224 C ARG A 19 4.083 -6.550 3.580 1.00 0.00 C ATOM 225 O ARG A 19 3.752 -7.667 3.979 1.00 0.00 O ATOM 226 CB ARG A 19 5.656 -7.740 2.040 1.00 0.00 C ATOM 227 CG ARG A 19 6.371 -7.750 0.699 1.00 0.00 C ATOM 228 CD ARG A 19 7.802 -7.254 0.827 1.00 0.00 C ATOM 229 NE ARG A 19 8.728 -8.333 1.161 1.00 0.00 N ATOM 230 CZ ARG A 19 10.027 -8.299 0.884 1.00 0.00 C ATOM 231 NH1 ARG A 19 10.551 -7.245 0.274 1.00 0.00 N ATOM 232 NH2 ARG A 19 10.805 -9.320 1.220 1.00 0.00 N ATOM 0 H ARG A 19 6.033 -4.588 2.046 1.00 0.00 H new ATOM 0 HA ARG A 19 4.436 -6.044 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.366 -8.008 2.823 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.882 -8.507 2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.370 -8.761 0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.829 -7.122 -0.008 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.110 -6.789 -0.110 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.851 -6.483 1.596 1.00 0.00 H new ATOM 0 HE ARG A 19 8.357 -9.158 1.633 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.957 -6.457 0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.549 -7.222 0.063 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.406 -10.132 1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.802 -9.293 1.007 1.00 0.00 H new ATOM 246 N LYS A 20 3.661 -5.426 4.147 1.00 0.00 N ATOM 247 CA LYS A 20 2.763 -5.437 5.296 1.00 0.00 C ATOM 248 C LYS A 20 1.307 -5.362 4.848 1.00 0.00 C ATOM 249 O LYS A 20 1.008 -4.892 3.751 1.00 0.00 O ATOM 250 CB LYS A 20 3.082 -4.269 6.231 1.00 0.00 C ATOM 251 CG LYS A 20 2.435 -4.391 7.600 1.00 0.00 C ATOM 252 CD LYS A 20 2.785 -3.209 8.489 1.00 0.00 C ATOM 253 CE LYS A 20 2.004 -3.244 9.794 1.00 0.00 C ATOM 254 NZ LYS A 20 1.778 -1.877 10.341 1.00 0.00 N ATOM 0 H LYS A 20 3.927 -4.494 3.829 1.00 0.00 H new ATOM 0 HA LYS A 20 2.912 -6.374 5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.163 -4.198 6.354 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.753 -3.341 5.764 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.353 -4.455 7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.761 -5.315 8.077 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.854 -3.217 8.703 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.572 -2.279 7.961 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.044 -3.733 9.630 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.546 -3.843 10.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.243 -1.943 11.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.694 -1.419 10.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.239 -1.313 9.654 1.00 0.00 H new ATOM 268 N ALA A 21 0.404 -5.826 5.706 1.00 0.00 N ATOM 269 CA ALA A 21 -1.021 -5.807 5.401 1.00 0.00 C ATOM 270 C ALA A 21 -1.724 -4.668 6.131 1.00 0.00 C ATOM 271 O ALA A 21 -1.378 -4.336 7.264 1.00 0.00 O ATOM 272 CB ALA A 21 -1.656 -7.141 5.764 1.00 0.00 C ATOM 0 H ALA A 21 0.635 -6.220 6.618 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.136 -5.642 4.330 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.720 -7.113 5.531 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.180 -7.938 5.192 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.523 -7.330 6.829 1.00 0.00 H new ATOM 278 N PHE A 22 -2.713 -4.071 5.473 1.00 0.00 N ATOM 279 CA PHE A 22 -3.464 -2.968 6.060 1.00 0.00 C ATOM 280 C PHE A 22 -4.966 -3.177 5.884 1.00 0.00 C ATOM 281 O PHE A 22 -5.402 -3.902 4.989 1.00 0.00 O ATOM 282 CB PHE A 22 -3.045 -1.642 5.422 1.00 0.00 C ATOM 283 CG PHE A 22 -1.583 -1.336 5.580 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.635 -2.007 4.824 1.00 0.00 C ATOM 285 CD2 PHE A 22 -1.156 -0.379 6.486 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.711 -1.729 4.967 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.189 -0.096 6.633 1.00 0.00 C ATOM 288 CZ PHE A 22 1.124 -0.772 5.873 1.00 0.00 C ATOM 0 H PHE A 22 -3.012 -4.333 4.534 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.242 -2.937 7.127 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.290 -1.665 4.360 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.627 -0.834 5.866 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.952 -2.757 4.114 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.882 0.152 7.084 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.439 -2.259 4.371 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.509 0.653 7.342 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.175 -0.553 5.987 1.00 0.00 H new ATOM 298 N SER A 23 -5.751 -2.537 6.744 1.00 0.00 N ATOM 299 CA SER A 23 -7.203 -2.656 6.687 1.00 0.00 C ATOM 300 C SER A 23 -7.780 -1.760 5.595 1.00 0.00 C ATOM 301 O SER A 23 -8.625 -2.186 4.808 1.00 0.00 O ATOM 302 CB SER A 23 -7.819 -2.292 8.040 1.00 0.00 C ATOM 303 OG SER A 23 -7.926 -3.431 8.875 1.00 0.00 O ATOM 0 H SER A 23 -5.406 -1.931 7.488 1.00 0.00 H new ATOM 0 HA SER A 23 -7.449 -3.691 6.450 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.207 -1.535 8.530 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.806 -1.855 7.888 1.00 0.00 H new ATOM 0 HG SER A 23 -8.321 -3.171 9.734 1.00 0.00 H new ATOM 309 N HIS A 24 -7.315 -0.515 5.554 1.00 0.00 N ATOM 310 CA HIS A 24 -7.783 0.443 4.558 1.00 0.00 C ATOM 311 C HIS A 24 -6.688 0.749 3.541 1.00 0.00 C ATOM 312 O HIS A 24 -5.514 0.869 3.895 1.00 0.00 O ATOM 313 CB HIS A 24 -8.240 1.734 5.237 1.00 0.00 C ATOM 314 CG HIS A 24 -7.503 2.037 6.505 1.00 0.00 C ATOM 315 ND1 HIS A 24 -6.782 3.196 6.698 1.00 0.00 N ATOM 316 CD2 HIS A 24 -7.380 1.325 7.650 1.00 0.00 C ATOM 317 CE1 HIS A 24 -6.245 3.183 7.905 1.00 0.00 C ATOM 318 NE2 HIS A 24 -6.594 2.058 8.503 1.00 0.00 N ATOM 0 H HIS A 24 -6.615 -0.146 6.198 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.628 -0.001 4.032 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.110 2.565 4.544 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.306 1.663 5.454 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.819 0.360 7.854 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.626 3.959 8.330 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -6.323 1.779 9.446 1.00 0.00 H new ATOM 326 N HIS A 25 -7.078 0.872 2.277 1.00 0.00 N ATOM 327 CA HIS A 25 -6.129 1.164 1.209 1.00 0.00 C ATOM 328 C HIS A 25 -5.229 2.337 1.587 1.00 0.00 C ATOM 329 O HIS A 25 -4.005 2.245 1.503 1.00 0.00 O ATOM 330 CB HIS A 25 -6.871 1.474 -0.092 1.00 0.00 C ATOM 331 CG HIS A 25 -5.963 1.815 -1.233 1.00 0.00 C ATOM 332 ND1 HIS A 25 -5.369 3.051 -1.378 1.00 0.00 N ATOM 333 CD2 HIS A 25 -5.548 1.074 -2.286 1.00 0.00 C ATOM 334 CE1 HIS A 25 -4.628 3.056 -2.472 1.00 0.00 C ATOM 335 NE2 HIS A 25 -4.719 1.867 -3.041 1.00 0.00 N ATOM 0 H HIS A 25 -8.045 0.774 1.967 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.505 0.283 1.061 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.479 0.613 -0.368 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.555 2.306 0.079 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.818 0.049 -2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.047 3.890 -2.838 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.250 1.584 -3.901 1.00 0.00 H new ATOM 343 N ALA A 26 -5.845 3.439 2.001 1.00 0.00 N ATOM 344 CA ALA A 26 -5.100 4.629 2.393 1.00 0.00 C ATOM 345 C ALA A 26 -3.913 4.267 3.279 1.00 0.00 C ATOM 346 O ALA A 26 -2.766 4.567 2.949 1.00 0.00 O ATOM 347 CB ALA A 26 -6.015 5.612 3.109 1.00 0.00 C ATOM 0 H ALA A 26 -6.858 3.533 2.074 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.714 5.100 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.446 6.496 3.396 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.827 5.904 2.443 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.428 5.141 4.001 1.00 0.00 H new ATOM 353 N SER A 27 -4.196 3.620 4.405 1.00 0.00 N ATOM 354 CA SER A 27 -3.151 3.221 5.341 1.00 0.00 C ATOM 355 C SER A 27 -1.905 2.754 4.596 1.00 0.00 C ATOM 356 O SER A 27 -0.789 2.842 5.111 1.00 0.00 O ATOM 357 CB SER A 27 -3.658 2.108 6.259 1.00 0.00 C ATOM 358 OG SER A 27 -3.019 2.159 7.523 1.00 0.00 O ATOM 0 H SER A 27 -5.140 3.361 4.691 1.00 0.00 H new ATOM 0 HA SER A 27 -2.887 4.089 5.946 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.736 2.202 6.389 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.476 1.139 5.795 1.00 0.00 H new ATOM 0 HG SER A 27 -3.361 1.438 8.092 1.00 0.00 H new ATOM 364 N LEU A 28 -2.102 2.256 3.380 1.00 0.00 N ATOM 365 CA LEU A 28 -0.994 1.773 2.562 1.00 0.00 C ATOM 366 C LEU A 28 -0.304 2.929 1.845 1.00 0.00 C ATOM 367 O LEU A 28 0.895 3.154 2.017 1.00 0.00 O ATOM 368 CB LEU A 28 -1.497 0.751 1.541 1.00 0.00 C ATOM 369 CG LEU A 28 -0.420 0.009 0.749 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.373 -0.914 1.661 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.045 -0.776 -0.395 1.00 0.00 C ATOM 0 H LEU A 28 -3.018 2.176 2.939 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.269 1.293 3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.107 0.015 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.151 1.264 0.835 1.00 0.00 H new ATOM 0 HG LEU A 28 0.265 0.744 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.135 -1.433 1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.852 -0.327 2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.299 -1.644 2.113 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.264 -1.298 -0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.753 -1.502 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.567 -0.091 -1.064 1.00 0.00 H new ATOM 383 N THR A 29 -1.068 3.661 1.040 1.00 0.00 N ATOM 384 CA THR A 29 -0.531 4.794 0.297 1.00 0.00 C ATOM 385 C THR A 29 0.201 5.760 1.222 1.00 0.00 C ATOM 386 O THR A 29 1.136 6.443 0.805 1.00 0.00 O ATOM 387 CB THR A 29 -1.643 5.556 -0.447 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.083 6.302 -1.533 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.378 6.497 0.496 1.00 0.00 C ATOM 0 H THR A 29 -2.062 3.489 0.886 1.00 0.00 H new ATOM 0 HA THR A 29 0.172 4.390 -0.432 1.00 0.00 H new ATOM 0 HB THR A 29 -2.355 4.828 -0.836 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.797 6.783 -2.002 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.159 7.024 -0.052 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.828 5.923 1.306 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.675 7.219 0.911 1.00 0.00 H new ATOM 397 N GLN A 30 -0.231 5.812 2.478 1.00 0.00 N ATOM 398 CA GLN A 30 0.384 6.696 3.461 1.00 0.00 C ATOM 399 C GLN A 30 1.682 6.097 3.994 1.00 0.00 C ATOM 400 O GLN A 30 2.752 6.694 3.865 1.00 0.00 O ATOM 401 CB GLN A 30 -0.582 6.959 4.617 1.00 0.00 C ATOM 402 CG GLN A 30 -1.475 8.170 4.400 1.00 0.00 C ATOM 403 CD GLN A 30 -2.571 8.281 5.440 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.947 7.292 6.071 1.00 0.00 O ATOM 405 NE2 GLN A 30 -3.092 9.488 5.625 1.00 0.00 N ATOM 0 H GLN A 30 -1.004 5.253 2.839 1.00 0.00 H new ATOM 0 HA GLN A 30 0.616 7.640 2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.207 6.079 4.764 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.009 7.100 5.533 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.866 9.074 4.422 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.925 8.112 3.409 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.750 10.280 5.080 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.834 9.623 6.312 1.00 0.00 H new ATOM 414 N HIS A 31 1.581 4.915 4.593 1.00 0.00 N ATOM 415 CA HIS A 31 2.747 4.236 5.146 1.00 0.00 C ATOM 416 C HIS A 31 3.846 4.102 4.096 1.00 0.00 C ATOM 417 O HIS A 31 5.007 4.416 4.357 1.00 0.00 O ATOM 418 CB HIS A 31 2.357 2.854 5.672 1.00 0.00 C ATOM 419 CG HIS A 31 3.483 1.866 5.654 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.457 1.818 6.628 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.785 0.885 4.772 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.311 0.850 6.346 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.926 0.268 5.225 1.00 0.00 N ATOM 0 H HIS A 31 0.704 4.408 4.708 1.00 0.00 H new ATOM 0 HA HIS A 31 3.129 4.836 5.972 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.988 2.954 6.693 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.534 2.465 5.072 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.232 0.634 3.879 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.177 0.581 6.933 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.399 -0.513 4.769 1.00 0.00 H new ATOM 431 N GLN A 32 3.471 3.633 2.910 1.00 0.00 N ATOM 432 CA GLN A 32 4.426 3.457 1.822 1.00 0.00 C ATOM 433 C GLN A 32 5.499 4.540 1.859 1.00 0.00 C ATOM 434 O GLN A 32 6.656 4.293 1.518 1.00 0.00 O ATOM 435 CB GLN A 32 3.704 3.482 0.473 1.00 0.00 C ATOM 436 CG GLN A 32 3.091 2.146 0.087 1.00 0.00 C ATOM 437 CD GLN A 32 2.567 2.134 -1.336 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.403 3.183 -1.958 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.302 0.942 -1.859 1.00 0.00 N ATOM 0 H GLN A 32 2.514 3.368 2.678 1.00 0.00 H new ATOM 0 HA GLN A 32 4.910 2.488 1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.919 4.237 0.504 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.408 3.787 -0.301 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.838 1.361 0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.276 1.913 0.772 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.453 0.098 -1.307 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.948 0.871 -2.813 1.00 0.00 H new ATOM 448 N ARG A 33 5.107 5.740 2.273 1.00 0.00 N ATOM 449 CA ARG A 33 6.035 6.862 2.352 1.00 0.00 C ATOM 450 C ARG A 33 7.380 6.416 2.918 1.00 0.00 C ATOM 451 O ARG A 33 8.432 6.712 2.353 1.00 0.00 O ATOM 452 CB ARG A 33 5.448 7.977 3.220 1.00 0.00 C ATOM 453 CG ARG A 33 4.529 8.920 2.461 1.00 0.00 C ATOM 454 CD ARG A 33 4.368 10.246 3.188 1.00 0.00 C ATOM 455 NE ARG A 33 5.375 11.220 2.777 1.00 0.00 N ATOM 456 CZ ARG A 33 5.251 12.000 1.709 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.169 11.919 0.948 1.00 0.00 N ATOM 458 NH2 ARG A 33 6.211 12.862 1.400 1.00 0.00 N ATOM 0 H ARG A 33 4.153 5.961 2.559 1.00 0.00 H new ATOM 0 HA ARG A 33 6.193 7.242 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.894 7.530 4.045 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.264 8.552 3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.931 9.097 1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.552 8.453 2.333 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.374 10.648 2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.440 10.081 4.263 1.00 0.00 H new ATOM 0 HE ARG A 33 6.220 11.306 3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.429 11.257 1.182 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.076 12.519 0.128 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.046 12.926 1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.114 13.460 0.580 1.00 0.00 H new ATOM 472 N VAL A 34 7.337 5.702 4.039 1.00 0.00 N ATOM 473 CA VAL A 34 8.551 5.215 4.682 1.00 0.00 C ATOM 474 C VAL A 34 9.548 4.695 3.652 1.00 0.00 C ATOM 475 O VAL A 34 10.751 4.929 3.763 1.00 0.00 O ATOM 476 CB VAL A 34 8.240 4.093 5.691 1.00 0.00 C ATOM 477 CG1 VAL A 34 7.257 4.580 6.745 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.701 2.866 4.973 1.00 0.00 C ATOM 0 H VAL A 34 6.474 5.448 4.520 1.00 0.00 H new ATOM 0 HA VAL A 34 8.989 6.060 5.213 1.00 0.00 H new ATOM 0 HB VAL A 34 9.166 3.813 6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.049 3.774 7.449 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.687 5.427 7.280 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.329 4.888 6.263 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.487 2.083 5.701 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.786 3.128 4.442 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.443 2.506 4.261 1.00 0.00 H new ATOM 488 N HIS A 35 9.038 3.988 2.648 1.00 0.00 N ATOM 489 CA HIS A 35 9.884 3.436 1.596 1.00 0.00 C ATOM 490 C HIS A 35 10.069 4.441 0.463 1.00 0.00 C ATOM 491 O HIS A 35 10.019 4.082 -0.713 1.00 0.00 O ATOM 492 CB HIS A 35 9.276 2.142 1.051 1.00 0.00 C ATOM 493 CG HIS A 35 8.796 1.210 2.120 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.634 0.642 3.056 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.555 0.747 2.399 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.930 -0.131 3.863 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.665 -0.084 3.486 1.00 0.00 N ATOM 0 H HIS A 35 8.044 3.784 2.541 1.00 0.00 H new ATOM 0 HA HIS A 35 10.861 3.217 2.027 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.442 2.390 0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.020 1.630 0.441 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.641 0.795 3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.647 0.987 1.866 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.322 -0.704 4.690 1.00 0.00 H new