USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 157:sc= 0.935 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.291 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.09! K(o=-2.9!,f=-5.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.01 K(o=-2.9,f=-5.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.428 K(o=-0.43,f=-0.93) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -9.74! C(o=-9.7!,f=-10!) USER MOD Single : A 30 GLN : amide:sc= -0.0459 K(o=-0.046,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -61:sc= 0.995 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -8.179 -7.273 -1.781 1.00 0.00 N ATOM 144 CA ARG A 12 -7.479 -6.276 -0.982 1.00 0.00 C ATOM 145 C ARG A 12 -6.544 -5.440 -1.852 1.00 0.00 C ATOM 146 O ARG A 12 -6.208 -5.829 -2.971 1.00 0.00 O ATOM 147 CB ARG A 12 -6.684 -6.953 0.135 1.00 0.00 C ATOM 148 CG ARG A 12 -5.567 -7.852 -0.371 1.00 0.00 C ATOM 149 CD ARG A 12 -5.118 -8.838 0.697 1.00 0.00 C ATOM 150 NE ARG A 12 -3.776 -9.351 0.438 1.00 0.00 N ATOM 151 CZ ARG A 12 -3.519 -10.344 -0.406 1.00 0.00 C ATOM 152 NH1 ARG A 12 -4.508 -10.927 -1.070 1.00 0.00 N ATOM 153 NH2 ARG A 12 -2.271 -10.755 -0.588 1.00 0.00 N ATOM 0 HA ARG A 12 -8.223 -5.614 -0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.257 -6.186 0.782 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.365 -7.544 0.748 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.908 -8.397 -1.251 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.720 -7.241 -0.683 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.138 -8.351 1.672 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.822 -9.669 0.742 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.993 -8.924 0.932 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.469 -10.613 -0.933 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.308 -11.689 -1.718 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.508 -10.308 -0.080 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.075 -11.518 -1.236 1.00 0.00 H new ATOM 167 N TYR A 13 -6.128 -4.292 -1.330 1.00 0.00 N ATOM 168 CA TYR A 13 -5.235 -3.400 -2.060 1.00 0.00 C ATOM 169 C TYR A 13 -3.817 -3.473 -1.501 1.00 0.00 C ATOM 170 O TYR A 13 -3.614 -3.450 -0.288 1.00 0.00 O ATOM 171 CB TYR A 13 -5.748 -1.961 -1.991 1.00 0.00 C ATOM 172 CG TYR A 13 -7.147 -1.790 -2.539 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.248 -2.298 -1.860 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.368 -1.120 -3.736 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.527 -2.145 -2.357 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.644 -0.961 -4.240 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.720 -1.476 -3.548 1.00 0.00 C ATOM 178 OH TYR A 13 -10.994 -1.320 -4.046 1.00 0.00 O ATOM 0 H TYR A 13 -6.395 -3.957 -0.404 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.214 -3.721 -3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.730 -1.627 -0.954 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.068 -1.315 -2.546 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.101 -2.822 -0.927 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.528 -0.717 -4.282 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.371 -2.547 -1.817 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.798 -0.436 -5.171 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.957 -0.826 -4.891 1.00 0.00 H new ATOM 188 N GLU A 14 -2.839 -3.560 -2.397 1.00 0.00 N ATOM 189 CA GLU A 14 -1.439 -3.637 -1.995 1.00 0.00 C ATOM 190 C GLU A 14 -0.697 -2.354 -2.358 1.00 0.00 C ATOM 191 O GLU A 14 -1.020 -1.696 -3.348 1.00 0.00 O ATOM 192 CB GLU A 14 -0.760 -4.837 -2.657 1.00 0.00 C ATOM 193 CG GLU A 14 -0.882 -6.123 -1.858 1.00 0.00 C ATOM 194 CD GLU A 14 -0.307 -7.321 -2.589 1.00 0.00 C ATOM 195 OE1 GLU A 14 -1.041 -7.935 -3.392 1.00 0.00 O ATOM 196 OE2 GLU A 14 0.877 -7.644 -2.358 1.00 0.00 O ATOM 0 H GLU A 14 -2.990 -3.579 -3.406 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.405 -3.762 -0.913 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.195 -4.990 -3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.296 -4.610 -2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.369 -6.004 -0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.932 -6.309 -1.634 1.00 0.00 H new ATOM 203 N CYS A 15 0.298 -2.003 -1.551 1.00 0.00 N ATOM 204 CA CYS A 15 1.086 -0.799 -1.785 1.00 0.00 C ATOM 205 C CYS A 15 2.245 -1.084 -2.735 1.00 0.00 C ATOM 206 O CYS A 15 2.543 -2.239 -3.039 1.00 0.00 O ATOM 207 CB CYS A 15 1.621 -0.249 -0.461 1.00 0.00 C ATOM 208 SG CYS A 15 2.054 1.519 -0.512 1.00 0.00 S ATOM 0 H CYS A 15 0.578 -2.536 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 15 0.437 -0.054 -2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.872 -0.406 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.503 -0.820 -0.173 1.00 0.00 H new ATOM 0 HG CYS A 15 2.017 2.010 0.691 1.00 0.00 H new ATOM 213 N SER A 16 2.895 -0.023 -3.201 1.00 0.00 N ATOM 214 CA SER A 16 4.020 -0.158 -4.120 1.00 0.00 C ATOM 215 C SER A 16 5.342 0.086 -3.400 1.00 0.00 C ATOM 216 O SER A 16 6.362 -0.524 -3.724 1.00 0.00 O ATOM 217 CB SER A 16 3.873 0.821 -5.286 1.00 0.00 C ATOM 218 OG SER A 16 3.086 0.264 -6.324 1.00 0.00 O ATOM 0 H SER A 16 2.662 0.940 -2.958 1.00 0.00 H new ATOM 0 HA SER A 16 4.020 -1.177 -4.508 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.414 1.745 -4.934 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.858 1.082 -5.672 1.00 0.00 H new ATOM 0 HG SER A 16 3.006 0.910 -7.056 1.00 0.00 H new ATOM 224 N LYS A 17 5.318 0.982 -2.419 1.00 0.00 N ATOM 225 CA LYS A 17 6.513 1.307 -1.650 1.00 0.00 C ATOM 226 C LYS A 17 6.720 0.308 -0.516 1.00 0.00 C ATOM 227 O LYS A 17 7.669 -0.477 -0.532 1.00 0.00 O ATOM 228 CB LYS A 17 6.409 2.725 -1.082 1.00 0.00 C ATOM 229 CG LYS A 17 7.752 3.415 -0.917 1.00 0.00 C ATOM 230 CD LYS A 17 8.140 4.184 -2.169 1.00 0.00 C ATOM 231 CE LYS A 17 8.935 3.317 -3.133 1.00 0.00 C ATOM 232 NZ LYS A 17 9.496 4.111 -4.260 1.00 0.00 N ATOM 0 H LYS A 17 4.483 1.496 -2.138 1.00 0.00 H new ATOM 0 HA LYS A 17 7.371 1.252 -2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.780 3.325 -1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.910 2.684 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.710 4.097 -0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.518 2.673 -0.692 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.241 4.551 -2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.730 5.057 -1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.746 2.826 -2.595 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.292 2.530 -3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.031 3.484 -4.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.721 4.559 -4.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.129 4.846 -3.885 1.00 0.00 H new ATOM 246 N CYS A 18 5.825 0.341 0.466 1.00 0.00 N ATOM 247 CA CYS A 18 5.908 -0.562 1.607 1.00 0.00 C ATOM 248 C CYS A 18 5.293 -1.919 1.273 1.00 0.00 C ATOM 249 O CYS A 18 5.512 -2.901 1.982 1.00 0.00 O ATOM 250 CB CYS A 18 5.199 0.047 2.819 1.00 0.00 C ATOM 251 SG CYS A 18 3.395 0.203 2.623 1.00 0.00 S ATOM 0 H CYS A 18 5.034 0.984 0.494 1.00 0.00 H new ATOM 0 HA CYS A 18 6.961 -0.709 1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.407 -0.568 3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.619 1.033 3.015 1.00 0.00 H new ATOM 0 HG CYS A 18 3.129 0.747 1.473 1.00 0.00 H new ATOM 256 N GLN A 19 4.525 -1.963 0.190 1.00 0.00 N ATOM 257 CA GLN A 19 3.878 -3.198 -0.237 1.00 0.00 C ATOM 258 C GLN A 19 2.996 -3.763 0.871 1.00 0.00 C ATOM 259 O GLN A 19 2.958 -4.973 1.092 1.00 0.00 O ATOM 260 CB GLN A 19 4.928 -4.233 -0.646 1.00 0.00 C ATOM 261 CG GLN A 19 5.748 -3.822 -1.859 1.00 0.00 C ATOM 262 CD GLN A 19 5.122 -4.268 -3.165 1.00 0.00 C ATOM 263 OE1 GLN A 19 4.954 -3.473 -4.090 1.00 0.00 O ATOM 264 NE2 GLN A 19 4.772 -5.547 -3.248 1.00 0.00 N ATOM 0 H GLN A 19 4.335 -1.159 -0.408 1.00 0.00 H new ATOM 0 HA GLN A 19 3.248 -2.969 -1.096 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.600 -4.408 0.194 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.430 -5.179 -0.858 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.861 -2.738 -1.866 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.749 -4.246 -1.777 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.930 -6.171 -2.457 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.346 -5.905 -4.103 1.00 0.00 H new ATOM 273 N ALA A 20 2.288 -2.878 1.565 1.00 0.00 N ATOM 274 CA ALA A 20 1.405 -3.288 2.650 1.00 0.00 C ATOM 275 C ALA A 20 -0.009 -3.546 2.139 1.00 0.00 C ATOM 276 O ALA A 20 -0.275 -3.450 0.940 1.00 0.00 O ATOM 277 CB ALA A 20 1.388 -2.232 3.745 1.00 0.00 C ATOM 0 H ALA A 20 2.309 -1.872 1.395 1.00 0.00 H new ATOM 0 HA ALA A 20 1.789 -4.220 3.065 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.724 -2.552 4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.396 -2.099 4.138 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.031 -1.288 3.334 1.00 0.00 H new ATOM 283 N THR A 21 -0.914 -3.875 3.056 1.00 0.00 N ATOM 284 CA THR A 21 -2.300 -4.149 2.698 1.00 0.00 C ATOM 285 C THR A 21 -3.245 -3.154 3.359 1.00 0.00 C ATOM 286 O THR A 21 -3.029 -2.739 4.498 1.00 0.00 O ATOM 287 CB THR A 21 -2.712 -5.577 3.100 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.547 -5.756 4.511 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.883 -6.611 2.353 1.00 0.00 C ATOM 0 H THR A 21 -0.711 -3.958 4.052 1.00 0.00 H new ATOM 0 HA THR A 21 -2.372 -4.050 1.615 1.00 0.00 H new ATOM 0 HB THR A 21 -3.760 -5.716 2.836 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.813 -6.666 4.759 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.193 -7.612 2.654 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.034 -6.492 1.280 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.828 -6.471 2.589 1.00 0.00 H new ATOM 297 N PHE A 22 -4.296 -2.774 2.639 1.00 0.00 N ATOM 298 CA PHE A 22 -5.276 -1.826 3.157 1.00 0.00 C ATOM 299 C PHE A 22 -6.697 -2.305 2.878 1.00 0.00 C ATOM 300 O PHE A 22 -7.005 -2.758 1.776 1.00 0.00 O ATOM 301 CB PHE A 22 -5.059 -0.445 2.535 1.00 0.00 C ATOM 302 CG PHE A 22 -3.736 0.171 2.889 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.586 -0.184 2.204 1.00 0.00 C ATOM 304 CD2 PHE A 22 -3.643 1.106 3.907 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.366 0.381 2.526 1.00 0.00 C ATOM 306 CE2 PHE A 22 -2.426 1.676 4.234 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.287 1.312 3.544 1.00 0.00 C ATOM 0 H PHE A 22 -4.491 -3.108 1.695 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.141 -1.756 4.236 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.133 -0.528 1.451 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.859 0.220 2.859 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.643 -0.912 1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.531 1.393 4.451 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.477 0.095 1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.367 2.405 5.028 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.335 1.754 3.800 1.00 0.00 H new ATOM 317 N ASN A 23 -7.559 -2.202 3.884 1.00 0.00 N ATOM 318 CA ASN A 23 -8.948 -2.626 3.748 1.00 0.00 C ATOM 319 C ASN A 23 -9.719 -1.676 2.837 1.00 0.00 C ATOM 320 O ASN A 23 -10.419 -2.109 1.920 1.00 0.00 O ATOM 321 CB ASN A 23 -9.620 -2.692 5.121 1.00 0.00 C ATOM 322 CG ASN A 23 -9.354 -4.005 5.832 1.00 0.00 C ATOM 323 OD1 ASN A 23 -10.084 -4.980 5.653 1.00 0.00 O ATOM 324 ND2 ASN A 23 -8.303 -4.036 6.644 1.00 0.00 N ATOM 0 H ASN A 23 -7.320 -1.829 4.803 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.957 -3.619 3.299 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.261 -1.868 5.738 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.695 -2.557 5.003 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.074 -4.892 7.149 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.725 -3.204 6.762 1.00 0.00 H new ATOM 331 N LEU A 24 -9.586 -0.380 3.095 1.00 0.00 N ATOM 332 CA LEU A 24 -10.270 0.633 2.298 1.00 0.00 C ATOM 333 C LEU A 24 -9.345 1.199 1.225 1.00 0.00 C ATOM 334 O LEU A 24 -8.157 1.412 1.466 1.00 0.00 O ATOM 335 CB LEU A 24 -10.777 1.761 3.197 1.00 0.00 C ATOM 336 CG LEU A 24 -11.560 1.331 4.438 1.00 0.00 C ATOM 337 CD1 LEU A 24 -10.617 0.796 5.505 1.00 0.00 C ATOM 338 CD2 LEU A 24 -12.379 2.492 4.982 1.00 0.00 C ATOM 0 H LEU A 24 -9.011 -0.005 3.850 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.119 0.159 1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.921 2.354 3.520 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.412 2.416 2.601 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.245 0.532 4.153 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.192 0.495 6.381 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.075 -0.065 5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.907 1.574 5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.929 2.167 5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.713 3.312 5.251 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.082 2.830 4.220 1.00 0.00 H new ATOM 350 N ARG A 25 -9.898 1.442 0.042 1.00 0.00 N ATOM 351 CA ARG A 25 -9.123 1.984 -1.067 1.00 0.00 C ATOM 352 C ARG A 25 -8.692 3.419 -0.779 1.00 0.00 C ATOM 353 O ARG A 25 -7.505 3.744 -0.822 1.00 0.00 O ATOM 354 CB ARG A 25 -9.939 1.935 -2.360 1.00 0.00 C ATOM 355 CG ARG A 25 -9.123 2.235 -3.607 1.00 0.00 C ATOM 356 CD ARG A 25 -10.015 2.621 -4.777 1.00 0.00 C ATOM 357 NE ARG A 25 -9.357 2.401 -6.062 1.00 0.00 N ATOM 358 CZ ARG A 25 -9.725 3.001 -7.188 1.00 0.00 C ATOM 359 NH1 ARG A 25 -10.741 3.854 -7.188 1.00 0.00 N ATOM 360 NH2 ARG A 25 -9.077 2.749 -8.319 1.00 0.00 N ATOM 0 H ARG A 25 -10.880 1.272 -0.173 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.229 1.371 -1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.388 0.947 -2.459 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.757 2.652 -2.291 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.423 3.044 -3.399 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.529 1.361 -3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.937 2.040 -4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.296 3.671 -4.688 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.572 1.751 -6.096 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.242 4.051 -6.321 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.021 4.313 -8.055 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.295 2.094 -8.324 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.361 3.211 -9.183 1.00 0.00 H new ATOM 374 N LYS A 26 -9.665 4.276 -0.486 1.00 0.00 N ATOM 375 CA LYS A 26 -9.388 5.676 -0.190 1.00 0.00 C ATOM 376 C LYS A 26 -8.351 5.803 0.922 1.00 0.00 C ATOM 377 O LYS A 26 -7.646 6.808 1.015 1.00 0.00 O ATOM 378 CB LYS A 26 -10.676 6.397 0.215 1.00 0.00 C ATOM 379 CG LYS A 26 -11.372 5.773 1.413 1.00 0.00 C ATOM 380 CD LYS A 26 -12.367 4.707 0.986 1.00 0.00 C ATOM 381 CE LYS A 26 -13.526 4.602 1.965 1.00 0.00 C ATOM 382 NZ LYS A 26 -14.465 3.506 1.598 1.00 0.00 N ATOM 0 H LYS A 26 -10.653 4.025 -0.447 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.987 6.139 -1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.444 7.438 0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.362 6.401 -0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.629 5.333 2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.888 6.548 1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.749 4.941 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.862 3.744 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.139 4.427 2.969 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.066 5.549 1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.241 3.467 2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.854 3.685 0.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.956 2.599 1.597 1.00 0.00 H new ATOM 396 N HIS A 27 -8.263 4.777 1.763 1.00 0.00 N ATOM 397 CA HIS A 27 -7.310 4.774 2.867 1.00 0.00 C ATOM 398 C HIS A 27 -5.877 4.720 2.347 1.00 0.00 C ATOM 399 O HIS A 27 -4.994 5.410 2.858 1.00 0.00 O ATOM 400 CB HIS A 27 -7.575 3.586 3.793 1.00 0.00 C ATOM 401 CG HIS A 27 -8.546 3.887 4.892 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.826 4.345 4.660 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.419 3.793 6.236 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.444 4.520 5.814 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.612 4.192 6.787 1.00 0.00 N ATOM 0 H HIS A 27 -8.840 3.938 1.701 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.439 5.699 3.429 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.955 2.753 3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.632 3.261 4.232 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.542 3.465 6.775 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.457 4.871 5.941 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.822 4.229 7.785 1.00 0.00 H new ATOM 413 N LEU A 28 -5.652 3.895 1.330 1.00 0.00 N ATOM 414 CA LEU A 28 -4.325 3.750 0.741 1.00 0.00 C ATOM 415 C LEU A 28 -3.911 5.025 0.013 1.00 0.00 C ATOM 416 O LEU A 28 -2.747 5.425 0.056 1.00 0.00 O ATOM 417 CB LEU A 28 -4.302 2.566 -0.226 1.00 0.00 C ATOM 418 CG LEU A 28 -3.063 2.449 -1.115 1.00 0.00 C ATOM 419 CD1 LEU A 28 -1.865 1.983 -0.302 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.326 1.500 -2.275 1.00 0.00 C ATOM 0 H LEU A 28 -6.371 3.316 0.896 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.614 3.567 1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.397 1.648 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.180 2.630 -0.868 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.838 3.434 -1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.993 1.905 -0.951 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.663 2.701 0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.079 1.008 0.136 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.434 1.429 -2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.578 0.513 -1.888 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.156 1.877 -2.873 1.00 0.00 H new ATOM 432 N ILE A 29 -4.870 5.658 -0.653 1.00 0.00 N ATOM 433 CA ILE A 29 -4.605 6.889 -1.387 1.00 0.00 C ATOM 434 C ILE A 29 -3.871 7.902 -0.516 1.00 0.00 C ATOM 435 O ILE A 29 -2.837 8.441 -0.911 1.00 0.00 O ATOM 436 CB ILE A 29 -5.907 7.525 -1.908 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.679 6.526 -2.772 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.601 8.790 -2.696 1.00 0.00 C ATOM 439 CD1 ILE A 29 -5.841 5.899 -3.864 1.00 0.00 C ATOM 0 H ILE A 29 -5.838 5.339 -0.700 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.976 6.621 -2.236 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.529 7.794 -1.054 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.078 5.738 -2.133 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.532 7.032 -3.225 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.532 9.228 -3.057 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.090 9.505 -2.052 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.962 8.545 -3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.452 5.202 -4.437 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.463 6.679 -4.526 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.003 5.364 -3.418 1.00 0.00 H new ATOM 451 N GLN A 30 -4.411 8.154 0.672 1.00 0.00 N ATOM 452 CA GLN A 30 -3.805 9.102 1.601 1.00 0.00 C ATOM 453 C GLN A 30 -2.495 8.555 2.159 1.00 0.00 C ATOM 454 O GLN A 30 -1.562 9.310 2.432 1.00 0.00 O ATOM 455 CB GLN A 30 -4.770 9.414 2.745 1.00 0.00 C ATOM 456 CG GLN A 30 -4.537 10.774 3.383 1.00 0.00 C ATOM 457 CD GLN A 30 -5.701 11.222 4.245 1.00 0.00 C ATOM 458 OE1 GLN A 30 -6.857 10.905 3.962 1.00 0.00 O ATOM 459 NE2 GLN A 30 -5.402 11.963 5.306 1.00 0.00 N ATOM 0 H GLN A 30 -5.266 7.716 1.014 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.591 10.021 1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.792 9.368 2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.676 8.642 3.509 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.633 10.736 3.991 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.364 11.513 2.601 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.430 12.202 5.503 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.144 12.293 5.923 1.00 0.00 H new ATOM 468 N HIS A 31 -2.433 7.238 2.328 1.00 0.00 N ATOM 469 CA HIS A 31 -1.237 6.590 2.854 1.00 0.00 C ATOM 470 C HIS A 31 -0.025 6.895 1.980 1.00 0.00 C ATOM 471 O HIS A 31 1.072 7.130 2.485 1.00 0.00 O ATOM 472 CB HIS A 31 -1.448 5.079 2.945 1.00 0.00 C ATOM 473 CG HIS A 31 -0.171 4.296 2.966 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.727 4.350 4.011 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.355 3.436 2.063 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.751 3.558 3.749 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.550 2.991 2.573 1.00 0.00 N ATOM 0 H HIS A 31 -3.197 6.599 2.108 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.050 6.984 3.853 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.018 4.854 3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.051 4.753 2.097 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.618 4.913 4.854 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.083 3.152 1.118 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.607 3.401 4.388 1.00 0.00 H new ATOM 485 N GLN A 32 -0.232 6.889 0.667 1.00 0.00 N ATOM 486 CA GLN A 32 0.846 7.164 -0.277 1.00 0.00 C ATOM 487 C GLN A 32 1.596 8.434 0.109 1.00 0.00 C ATOM 488 O GLN A 32 2.825 8.442 0.192 1.00 0.00 O ATOM 489 CB GLN A 32 0.288 7.297 -1.695 1.00 0.00 C ATOM 490 CG GLN A 32 -0.028 5.963 -2.352 1.00 0.00 C ATOM 491 CD GLN A 32 -0.861 6.115 -3.609 1.00 0.00 C ATOM 492 OE1 GLN A 32 -1.344 7.204 -3.920 1.00 0.00 O ATOM 493 NE2 GLN A 32 -1.035 5.020 -4.340 1.00 0.00 N ATOM 0 H GLN A 32 -1.135 6.697 0.233 1.00 0.00 H new ATOM 0 HA GLN A 32 1.545 6.328 -0.246 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.619 7.901 -1.665 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.009 7.834 -2.311 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.904 5.453 -2.598 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.560 5.330 -1.642 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.616 4.138 -4.045 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.587 5.061 -5.197 1.00 0.00 H new ATOM 502 N LYS A 33 0.850 9.508 0.342 1.00 0.00 N ATOM 503 CA LYS A 33 1.444 10.786 0.720 1.00 0.00 C ATOM 504 C LYS A 33 2.679 10.575 1.590 1.00 0.00 C ATOM 505 O LYS A 33 3.723 11.187 1.363 1.00 0.00 O ATOM 506 CB LYS A 33 0.421 11.646 1.466 1.00 0.00 C ATOM 507 CG LYS A 33 -0.559 12.358 0.550 1.00 0.00 C ATOM 508 CD LYS A 33 -1.508 11.379 -0.120 1.00 0.00 C ATOM 509 CE LYS A 33 -0.948 10.876 -1.442 1.00 0.00 C ATOM 510 NZ LYS A 33 -1.274 11.795 -2.568 1.00 0.00 N ATOM 0 H LYS A 33 -0.168 9.520 0.276 1.00 0.00 H new ATOM 0 HA LYS A 33 1.747 11.302 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.135 11.015 2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.950 12.387 2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.132 13.086 1.124 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.010 12.913 -0.211 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.690 10.534 0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.470 11.862 -0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.134 10.770 -1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.350 9.885 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.875 11.417 -3.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.307 11.877 -2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.868 12.734 -2.379 1.00 0.00 H new ATOM 524 N THR A 34 2.553 9.705 2.587 1.00 0.00 N ATOM 525 CA THR A 34 3.659 9.414 3.491 1.00 0.00 C ATOM 526 C THR A 34 4.935 9.105 2.717 1.00 0.00 C ATOM 527 O THR A 34 6.004 9.635 3.024 1.00 0.00 O ATOM 528 CB THR A 34 3.332 8.226 4.415 1.00 0.00 C ATOM 529 OG1 THR A 34 3.284 7.013 3.655 1.00 0.00 O ATOM 530 CG2 THR A 34 2.002 8.440 5.121 1.00 0.00 C ATOM 0 H THR A 34 1.696 9.190 2.789 1.00 0.00 H new ATOM 0 HA THR A 34 3.813 10.306 4.099 1.00 0.00 H new ATOM 0 HB THR A 34 4.117 8.152 5.167 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.582 7.081 2.974 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.792 7.588 5.768 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.051 9.348 5.721 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.208 8.537 4.380 1.00 0.00 H new ATOM 538 N HIS A 35 4.818 8.245 1.711 1.00 0.00 N ATOM 539 CA HIS A 35 5.963 7.866 0.891 1.00 0.00 C ATOM 540 C HIS A 35 6.428 9.039 0.032 1.00 0.00 C ATOM 541 O HIS A 35 7.624 9.215 -0.199 1.00 0.00 O ATOM 542 CB HIS A 35 5.608 6.676 0.000 1.00 0.00 C ATOM 543 CG HIS A 35 5.219 5.449 0.766 1.00 0.00 C ATOM 544 ND1 HIS A 35 5.881 5.028 1.899 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.227 4.552 0.556 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.314 3.924 2.353 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.308 3.614 1.556 1.00 0.00 N ATOM 0 H HIS A 35 3.941 7.797 1.444 1.00 0.00 H new ATOM 0 HA HIS A 35 6.777 7.581 1.557 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.787 6.958 -0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.461 6.442 -0.636 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.506 4.571 -0.248 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.621 3.370 3.227 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.691 2.809 1.665 1.00 0.00 H new