USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 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 159:sc= -0.171 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.274 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.96 K(o=-3.7,f=-6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.81! C(o=-3.7!,f=-5.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0606 USER MOD Single : A 16 SER OG : rot -44:sc= 1.08 USER MOD Single : A 17 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.419) USER MOD Single : A 19 GLN : amide:sc= -0.0136 K(o=-0.014,f=-1.5) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.51! C(o=-1.5!,f=-4.6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.136 X(o=-0.14,f=-0.033) USER MOD Single : A 30 GLN : amide:sc= -0.75 K(o=-0.75,f=-2.6!) USER MOD Single : A 32 GLN : amide:sc= -0.774 K(o=-0.77,f=-3.1!) USER MOD Single : A 33 LYS NZ :NH3+ -120:sc= -0.0626 (180deg=-0.0673) USER MOD Single : A 34 THR OG1 : rot -96:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.318 -7.351 -1.760 1.00 0.00 N ATOM 144 CA ARG A 12 -7.296 -6.035 -1.132 1.00 0.00 C ATOM 145 C ARG A 12 -6.145 -5.193 -1.675 1.00 0.00 C ATOM 146 O ARG A 12 -5.081 -5.717 -2.005 1.00 0.00 O ATOM 147 CB ARG A 12 -7.169 -6.173 0.386 1.00 0.00 C ATOM 148 CG ARG A 12 -8.280 -6.995 1.018 1.00 0.00 C ATOM 149 CD ARG A 12 -7.888 -7.491 2.402 1.00 0.00 C ATOM 150 NE ARG A 12 -9.031 -8.029 3.134 1.00 0.00 N ATOM 151 CZ ARG A 12 -8.966 -8.451 4.392 1.00 0.00 C ATOM 152 NH1 ARG A 12 -7.818 -8.397 5.054 1.00 0.00 N ATOM 153 NH2 ARG A 12 -10.050 -8.927 4.991 1.00 0.00 N ATOM 0 HA ARG A 12 -8.234 -5.532 -1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.209 -6.633 0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.164 -5.179 0.834 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.185 -6.392 1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.514 -7.846 0.378 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.123 -8.261 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.447 -6.671 2.969 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.929 -8.084 2.653 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.983 -8.031 4.597 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.770 -8.722 6.020 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.935 -8.969 4.486 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.998 -9.251 5.957 1.00 0.00 H new ATOM 167 N TYR A 13 -6.367 -3.887 -1.766 1.00 0.00 N ATOM 168 CA TYR A 13 -5.350 -2.972 -2.272 1.00 0.00 C ATOM 169 C TYR A 13 -4.004 -3.228 -1.600 1.00 0.00 C ATOM 170 O TYR A 13 -3.946 -3.645 -0.444 1.00 0.00 O ATOM 171 CB TYR A 13 -5.779 -1.522 -2.043 1.00 0.00 C ATOM 172 CG TYR A 13 -7.211 -1.244 -2.441 1.00 0.00 C ATOM 173 CD1 TYR A 13 -7.575 -1.149 -3.778 1.00 0.00 C ATOM 174 CD2 TYR A 13 -8.200 -1.076 -1.479 1.00 0.00 C ATOM 175 CE1 TYR A 13 -8.882 -0.895 -4.147 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.510 -0.823 -1.838 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.846 -0.733 -3.173 1.00 0.00 C ATOM 178 OH TYR A 13 -11.149 -0.480 -3.535 1.00 0.00 O ATOM 0 H TYR A 13 -7.242 -3.438 -1.496 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.241 -3.147 -3.342 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.649 -1.276 -0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.119 -0.863 -2.608 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.823 -1.276 -4.543 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.940 -1.144 -0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.148 -0.824 -5.191 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.267 -0.696 -1.078 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.701 -0.393 -2.730 1.00 0.00 H new ATOM 188 N GLU A 14 -2.926 -2.974 -2.334 1.00 0.00 N ATOM 189 CA GLU A 14 -1.580 -3.176 -1.810 1.00 0.00 C ATOM 190 C GLU A 14 -0.641 -2.070 -2.281 1.00 0.00 C ATOM 191 O GLU A 14 -0.877 -1.435 -3.309 1.00 0.00 O ATOM 192 CB GLU A 14 -1.040 -4.540 -2.245 1.00 0.00 C ATOM 193 CG GLU A 14 0.251 -4.934 -1.547 1.00 0.00 C ATOM 194 CD GLU A 14 0.792 -6.266 -2.029 1.00 0.00 C ATOM 195 OE1 GLU A 14 0.482 -6.652 -3.176 1.00 0.00 O ATOM 196 OE2 GLU A 14 1.524 -6.923 -1.259 1.00 0.00 O ATOM 0 H GLU A 14 -2.958 -2.628 -3.293 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.632 -3.144 -0.722 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.796 -5.300 -2.049 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.872 -4.528 -3.322 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.000 -4.160 -1.713 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.078 -4.984 -0.472 1.00 0.00 H new ATOM 203 N CYS A 15 0.426 -1.845 -1.521 1.00 0.00 N ATOM 204 CA CYS A 15 1.402 -0.816 -1.858 1.00 0.00 C ATOM 205 C CYS A 15 2.699 -1.441 -2.364 1.00 0.00 C ATOM 206 O CYS A 15 3.347 -2.211 -1.655 1.00 0.00 O ATOM 207 CB CYS A 15 1.689 0.063 -0.639 1.00 0.00 C ATOM 208 SG CYS A 15 2.645 1.567 -1.015 1.00 0.00 S ATOM 0 H CYS A 15 0.636 -2.362 -0.667 1.00 0.00 H new ATOM 0 HA CYS A 15 0.982 -0.199 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.743 0.352 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.233 -0.525 0.100 1.00 0.00 H new ATOM 0 HG CYS A 15 2.471 2.440 -0.068 1.00 0.00 H new ATOM 213 N SER A 16 3.072 -1.103 -3.594 1.00 0.00 N ATOM 214 CA SER A 16 4.289 -1.633 -4.197 1.00 0.00 C ATOM 215 C SER A 16 5.510 -0.836 -3.747 1.00 0.00 C ATOM 216 O SER A 16 6.581 -0.928 -4.346 1.00 0.00 O ATOM 217 CB SER A 16 4.182 -1.605 -5.723 1.00 0.00 C ATOM 218 OG SER A 16 5.346 -2.142 -6.326 1.00 0.00 O ATOM 0 H SER A 16 2.549 -0.464 -4.193 1.00 0.00 H new ATOM 0 HA SER A 16 4.408 -2.665 -3.867 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.309 -2.175 -6.040 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.033 -0.580 -6.061 1.00 0.00 H new ATOM 0 HG SER A 16 6.141 -1.785 -5.878 1.00 0.00 H new ATOM 224 N LYS A 17 5.339 -0.054 -2.687 1.00 0.00 N ATOM 225 CA LYS A 17 6.426 0.759 -2.153 1.00 0.00 C ATOM 226 C LYS A 17 6.915 0.205 -0.818 1.00 0.00 C ATOM 227 O LYS A 17 8.118 0.057 -0.600 1.00 0.00 O ATOM 228 CB LYS A 17 5.967 2.208 -1.978 1.00 0.00 C ATOM 229 CG LYS A 17 7.105 3.179 -1.716 1.00 0.00 C ATOM 230 CD LYS A 17 6.750 4.588 -2.162 1.00 0.00 C ATOM 231 CE LYS A 17 7.991 5.457 -2.303 1.00 0.00 C ATOM 232 NZ LYS A 17 8.616 5.748 -0.983 1.00 0.00 N ATOM 0 H LYS A 17 4.458 0.034 -2.180 1.00 0.00 H new ATOM 0 HA LYS A 17 7.252 0.729 -2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.432 2.522 -2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.259 2.259 -1.150 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.344 3.182 -0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.999 2.844 -2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.223 4.547 -3.115 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.069 5.039 -1.440 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.715 4.955 -2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.725 6.393 -2.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.117 6.658 -1.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.878 5.796 -0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.291 4.993 -0.745 1.00 0.00 H new ATOM 246 N CYS A 18 5.975 -0.100 0.071 1.00 0.00 N ATOM 247 CA CYS A 18 6.310 -0.639 1.383 1.00 0.00 C ATOM 248 C CYS A 18 5.739 -2.043 1.557 1.00 0.00 C ATOM 249 O CYS A 18 5.897 -2.662 2.609 1.00 0.00 O ATOM 250 CB CYS A 18 5.779 0.280 2.485 1.00 0.00 C ATOM 251 SG CYS A 18 3.983 0.574 2.406 1.00 0.00 S ATOM 0 H CYS A 18 4.975 0.017 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 18 7.396 -0.696 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.023 -0.154 3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.296 1.238 2.425 1.00 0.00 H new ATOM 0 HG CYS A 18 3.650 0.906 1.194 1.00 0.00 H new ATOM 256 N GLN A 19 5.075 -2.538 0.517 1.00 0.00 N ATOM 257 CA GLN A 19 4.480 -3.869 0.555 1.00 0.00 C ATOM 258 C GLN A 19 3.463 -3.978 1.687 1.00 0.00 C ATOM 259 O GLN A 19 3.485 -4.931 2.465 1.00 0.00 O ATOM 260 CB GLN A 19 5.566 -4.932 0.726 1.00 0.00 C ATOM 261 CG GLN A 19 6.560 -4.976 -0.423 1.00 0.00 C ATOM 262 CD GLN A 19 5.967 -5.573 -1.685 1.00 0.00 C ATOM 263 OE1 GLN A 19 4.832 -6.050 -1.686 1.00 0.00 O ATOM 264 NE2 GLN A 19 6.734 -5.548 -2.768 1.00 0.00 N ATOM 0 H GLN A 19 4.936 -2.038 -0.361 1.00 0.00 H new ATOM 0 HA GLN A 19 3.964 -4.036 -0.391 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.105 -4.743 1.655 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.094 -5.909 0.825 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.911 -3.966 -0.634 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.430 -5.560 -0.123 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.669 -5.143 -2.722 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.389 -5.934 -3.647 1.00 0.00 H new ATOM 273 N ALA A 20 2.571 -2.996 1.772 1.00 0.00 N ATOM 274 CA ALA A 20 1.545 -2.983 2.807 1.00 0.00 C ATOM 275 C ALA A 20 0.152 -3.117 2.200 1.00 0.00 C ATOM 276 O ALA A 20 -0.152 -2.505 1.176 1.00 0.00 O ATOM 277 CB ALA A 20 1.644 -1.708 3.631 1.00 0.00 C ATOM 0 H ALA A 20 2.539 -2.199 1.136 1.00 0.00 H new ATOM 0 HA ALA A 20 1.711 -3.839 3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.872 -1.711 4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.626 -1.654 4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.506 -0.843 2.982 1.00 0.00 H new ATOM 283 N THR A 21 -0.691 -3.922 2.839 1.00 0.00 N ATOM 284 CA THR A 21 -2.051 -4.137 2.362 1.00 0.00 C ATOM 285 C THR A 21 -3.049 -3.292 3.145 1.00 0.00 C ATOM 286 O THR A 21 -2.914 -3.116 4.356 1.00 0.00 O ATOM 287 CB THR A 21 -2.456 -5.620 2.470 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.374 -6.052 3.832 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.559 -6.490 1.601 1.00 0.00 C ATOM 0 H THR A 21 -0.456 -4.436 3.688 1.00 0.00 H new ATOM 0 HA THR A 21 -2.069 -3.838 1.314 1.00 0.00 H new ATOM 0 HB THR A 21 -3.483 -5.720 2.119 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.635 -6.995 3.892 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.863 -7.533 1.693 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.646 -6.177 0.561 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.524 -6.384 1.926 1.00 0.00 H new ATOM 297 N PHE A 22 -4.052 -2.771 2.446 1.00 0.00 N ATOM 298 CA PHE A 22 -5.074 -1.943 3.077 1.00 0.00 C ATOM 299 C PHE A 22 -6.461 -2.548 2.881 1.00 0.00 C ATOM 300 O PHE A 22 -6.622 -3.542 2.176 1.00 0.00 O ATOM 301 CB PHE A 22 -5.038 -0.525 2.502 1.00 0.00 C ATOM 302 CG PHE A 22 -3.758 0.206 2.788 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.600 0.919 3.966 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.712 0.180 1.880 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.424 1.593 4.232 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.532 0.852 2.141 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.388 1.558 3.319 1.00 0.00 C ATOM 0 H PHE A 22 -4.179 -2.907 1.443 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.863 -1.900 4.146 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.185 -0.575 1.423 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.872 0.045 2.911 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.406 0.948 4.684 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.819 -0.371 0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.315 2.147 5.153 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.724 0.825 1.425 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.467 2.082 3.526 1.00 0.00 H new ATOM 317 N ASN A 23 -7.460 -1.940 3.513 1.00 0.00 N ATOM 318 CA ASN A 23 -8.833 -2.418 3.411 1.00 0.00 C ATOM 319 C ASN A 23 -9.695 -1.435 2.625 1.00 0.00 C ATOM 320 O ASN A 23 -10.430 -1.824 1.716 1.00 0.00 O ATOM 321 CB ASN A 23 -9.426 -2.633 4.805 1.00 0.00 C ATOM 322 CG ASN A 23 -10.864 -3.113 4.755 1.00 0.00 C ATOM 323 OD1 ASN A 23 -11.689 -2.562 4.025 1.00 0.00 O ATOM 324 ND2 ASN A 23 -11.170 -4.145 5.532 1.00 0.00 N ATOM 0 H ASN A 23 -7.344 -1.115 4.101 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.821 -3.369 2.878 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.821 -3.361 5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.377 -1.699 5.365 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.121 -4.513 5.540 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.454 -4.570 6.121 1.00 0.00 H new ATOM 331 N LEU A 24 -9.600 -0.158 2.981 1.00 0.00 N ATOM 332 CA LEU A 24 -10.370 0.883 2.309 1.00 0.00 C ATOM 333 C LEU A 24 -9.559 1.520 1.185 1.00 0.00 C ATOM 334 O LEU A 24 -8.359 1.755 1.328 1.00 0.00 O ATOM 335 CB LEU A 24 -10.802 1.953 3.313 1.00 0.00 C ATOM 336 CG LEU A 24 -12.059 1.643 4.126 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.064 2.435 5.424 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.309 1.942 3.311 1.00 0.00 C ATOM 0 H LEU A 24 -8.997 0.181 3.731 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.257 0.422 1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.979 2.126 4.006 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.964 2.885 2.772 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.056 0.581 4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.966 2.201 5.989 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.187 2.171 6.015 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.042 3.501 5.200 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.194 1.715 3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.319 2.996 3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.311 1.329 2.410 1.00 0.00 H new ATOM 350 N ARG A 25 -10.223 1.800 0.069 1.00 0.00 N ATOM 351 CA ARG A 25 -9.565 2.412 -1.079 1.00 0.00 C ATOM 352 C ARG A 25 -8.940 3.751 -0.698 1.00 0.00 C ATOM 353 O ARG A 25 -7.799 4.041 -1.057 1.00 0.00 O ATOM 354 CB ARG A 25 -10.563 2.610 -2.221 1.00 0.00 C ATOM 355 CG ARG A 25 -9.905 2.825 -3.575 1.00 0.00 C ATOM 356 CD ARG A 25 -10.901 2.654 -4.711 1.00 0.00 C ATOM 357 NE ARG A 25 -11.758 3.826 -4.868 1.00 0.00 N ATOM 358 CZ ARG A 25 -12.917 3.807 -5.517 1.00 0.00 C ATOM 359 NH1 ARG A 25 -13.354 2.683 -6.067 1.00 0.00 N ATOM 360 NH2 ARG A 25 -13.641 4.914 -5.617 1.00 0.00 N ATOM 0 H ARG A 25 -11.217 1.613 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.772 1.742 -1.411 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.215 1.738 -2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.196 3.468 -1.994 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.473 3.825 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.085 2.118 -3.699 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.362 2.471 -5.641 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.519 1.776 -4.523 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.450 4.707 -4.457 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.800 1.830 -5.992 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.244 2.671 -6.565 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.308 5.781 -5.195 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.531 4.898 -6.116 1.00 0.00 H new ATOM 374 N LYS A 26 -9.696 4.564 0.032 1.00 0.00 N ATOM 375 CA LYS A 26 -9.218 5.872 0.464 1.00 0.00 C ATOM 376 C LYS A 26 -7.950 5.739 1.300 1.00 0.00 C ATOM 377 O LYS A 26 -6.974 6.459 1.085 1.00 0.00 O ATOM 378 CB LYS A 26 -10.301 6.593 1.270 1.00 0.00 C ATOM 379 CG LYS A 26 -10.767 5.818 2.490 1.00 0.00 C ATOM 380 CD LYS A 26 -12.017 6.433 3.098 1.00 0.00 C ATOM 381 CE LYS A 26 -11.675 7.592 4.022 1.00 0.00 C ATOM 382 NZ LYS A 26 -12.826 8.520 4.198 1.00 0.00 N ATOM 0 H LYS A 26 -10.643 4.340 0.337 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.985 6.458 -0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.919 7.563 1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.157 6.785 0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.968 4.784 2.210 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.971 5.797 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.676 6.782 2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.565 5.672 3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.370 7.204 4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.825 8.141 3.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.552 9.296 4.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.101 8.911 3.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.629 8.003 4.609 1.00 0.00 H new ATOM 396 N HIS A 27 -7.970 4.814 2.254 1.00 0.00 N ATOM 397 CA HIS A 27 -6.820 4.585 3.122 1.00 0.00 C ATOM 398 C HIS A 27 -5.529 4.535 2.311 1.00 0.00 C ATOM 399 O HIS A 27 -4.494 5.050 2.738 1.00 0.00 O ATOM 400 CB HIS A 27 -6.996 3.283 3.904 1.00 0.00 C ATOM 401 CG HIS A 27 -7.785 3.445 5.167 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.706 2.562 6.223 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.673 4.396 5.540 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.512 2.961 7.190 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.111 4.073 6.801 1.00 0.00 N ATOM 0 H HIS A 27 -8.770 4.211 2.446 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.755 5.416 3.825 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.492 2.550 3.267 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.013 2.880 4.148 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.980 5.250 4.955 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.657 2.463 8.137 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.788 4.605 7.348 1.00 0.00 H new ATOM 413 N LEU A 28 -5.595 3.910 1.140 1.00 0.00 N ATOM 414 CA LEU A 28 -4.431 3.792 0.269 1.00 0.00 C ATOM 415 C LEU A 28 -4.027 5.153 -0.288 1.00 0.00 C ATOM 416 O LEU A 28 -2.878 5.573 -0.154 1.00 0.00 O ATOM 417 CB LEU A 28 -4.725 2.825 -0.879 1.00 0.00 C ATOM 418 CG LEU A 28 -3.741 2.852 -2.049 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.383 2.320 -1.616 1.00 0.00 C ATOM 420 CD2 LEU A 28 -4.282 2.047 -3.221 1.00 0.00 C ATOM 0 H LEU A 28 -6.442 3.477 0.772 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.603 3.403 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.752 1.812 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.722 3.042 -1.264 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.618 3.886 -2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.695 2.347 -2.461 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.990 2.939 -0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.489 1.293 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.568 2.078 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.435 1.013 -2.912 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.231 2.473 -3.548 1.00 0.00 H new ATOM 432 N ILE A 29 -4.980 5.838 -0.912 1.00 0.00 N ATOM 433 CA ILE A 29 -4.724 7.153 -1.486 1.00 0.00 C ATOM 434 C ILE A 29 -4.080 8.083 -0.463 1.00 0.00 C ATOM 435 O ILE A 29 -3.080 8.740 -0.751 1.00 0.00 O ATOM 436 CB ILE A 29 -6.019 7.801 -2.009 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.665 6.913 -3.075 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.730 9.185 -2.569 1.00 0.00 C ATOM 439 CD1 ILE A 29 -8.172 7.032 -3.128 1.00 0.00 C ATOM 0 H ILE A 29 -5.936 5.504 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.039 7.005 -2.321 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.717 7.905 -1.178 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.254 7.172 -4.050 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.397 5.874 -2.882 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.655 9.630 -2.935 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.310 9.814 -1.785 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.017 9.104 -3.390 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.562 6.375 -3.906 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.594 6.744 -2.165 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.448 8.063 -3.352 1.00 0.00 H new ATOM 451 N GLN A 30 -4.660 8.132 0.732 1.00 0.00 N ATOM 452 CA GLN A 30 -4.141 8.981 1.798 1.00 0.00 C ATOM 453 C GLN A 30 -2.784 8.481 2.280 1.00 0.00 C ATOM 454 O GLN A 30 -1.894 9.273 2.591 1.00 0.00 O ATOM 455 CB GLN A 30 -5.127 9.026 2.967 1.00 0.00 C ATOM 456 CG GLN A 30 -4.586 9.748 4.191 1.00 0.00 C ATOM 457 CD GLN A 30 -4.896 11.232 4.177 1.00 0.00 C ATOM 458 OE1 GLN A 30 -4.058 12.049 3.795 1.00 0.00 O ATOM 459 NE2 GLN A 30 -6.104 11.588 4.596 1.00 0.00 N ATOM 0 H GLN A 30 -5.489 7.594 0.986 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.015 9.987 1.399 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.043 9.518 2.640 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.395 8.007 3.245 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.011 9.300 5.090 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.507 9.607 4.244 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.767 10.877 4.904 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.369 12.573 4.610 1.00 0.00 H new ATOM 468 N HIS A 31 -2.632 7.162 2.341 1.00 0.00 N ATOM 469 CA HIS A 31 -1.382 6.556 2.786 1.00 0.00 C ATOM 470 C HIS A 31 -0.222 6.983 1.891 1.00 0.00 C ATOM 471 O HIS A 31 0.779 7.515 2.369 1.00 0.00 O ATOM 472 CB HIS A 31 -1.503 5.032 2.792 1.00 0.00 C ATOM 473 CG HIS A 31 -0.191 4.326 2.635 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.742 4.238 3.647 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.341 3.672 1.577 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.792 3.561 3.217 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.574 3.206 1.964 1.00 0.00 N ATOM 0 H HIS A 31 -3.359 6.492 2.088 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.181 6.901 3.800 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.966 4.716 3.727 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.170 4.726 1.986 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.638 4.634 4.581 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.118 3.541 0.608 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.678 3.336 3.792 1.00 0.00 H new ATOM 485 N GLN A 32 -0.366 6.745 0.591 1.00 0.00 N ATOM 486 CA GLN A 32 0.671 7.103 -0.369 1.00 0.00 C ATOM 487 C GLN A 32 1.339 8.419 0.017 1.00 0.00 C ATOM 488 O GLN A 32 2.566 8.518 0.050 1.00 0.00 O ATOM 489 CB GLN A 32 0.077 7.213 -1.775 1.00 0.00 C ATOM 490 CG GLN A 32 -0.536 5.916 -2.279 1.00 0.00 C ATOM 491 CD GLN A 32 -1.507 6.135 -3.422 1.00 0.00 C ATOM 492 OE1 GLN A 32 -2.109 7.202 -3.545 1.00 0.00 O ATOM 493 NE2 GLN A 32 -1.664 5.124 -4.268 1.00 0.00 N ATOM 0 H GLN A 32 -1.190 6.306 0.179 1.00 0.00 H new ATOM 0 HA GLN A 32 1.426 6.317 -0.361 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.686 7.991 -1.778 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.858 7.529 -2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.259 5.246 -2.606 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.053 5.420 -1.458 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.145 4.257 -4.129 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.304 5.214 -5.057 1.00 0.00 H new ATOM 502 N LYS A 33 0.525 9.428 0.307 1.00 0.00 N ATOM 503 CA LYS A 33 1.036 10.738 0.692 1.00 0.00 C ATOM 504 C LYS A 33 2.243 10.601 1.614 1.00 0.00 C ATOM 505 O LYS A 33 3.294 11.196 1.371 1.00 0.00 O ATOM 506 CB LYS A 33 -0.059 11.552 1.385 1.00 0.00 C ATOM 507 CG LYS A 33 -1.209 11.929 0.468 1.00 0.00 C ATOM 508 CD LYS A 33 -2.321 12.633 1.228 1.00 0.00 C ATOM 509 CE LYS A 33 -3.344 13.242 0.282 1.00 0.00 C ATOM 510 NZ LYS A 33 -4.059 12.201 -0.508 1.00 0.00 N ATOM 0 H LYS A 33 -0.493 9.363 0.283 1.00 0.00 H new ATOM 0 HA LYS A 33 1.349 11.259 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.449 10.979 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.380 12.461 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.843 12.578 -0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.604 11.032 -0.009 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.815 11.924 1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.895 13.415 1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.067 13.823 0.854 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.844 13.933 -0.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.894 12.361 -1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.704 11.260 -0.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.079 12.255 -0.310 1.00 0.00 H new ATOM 524 N THR A 34 2.088 9.813 2.673 1.00 0.00 N ATOM 525 CA THR A 34 3.165 9.598 3.631 1.00 0.00 C ATOM 526 C THR A 34 4.498 9.388 2.922 1.00 0.00 C ATOM 527 O THR A 34 5.531 9.899 3.356 1.00 0.00 O ATOM 528 CB THR A 34 2.880 8.383 4.534 1.00 0.00 C ATOM 529 OG1 THR A 34 2.789 7.194 3.741 1.00 0.00 O ATOM 530 CG2 THR A 34 1.588 8.579 5.313 1.00 0.00 C ATOM 0 H THR A 34 1.226 9.313 2.889 1.00 0.00 H new ATOM 0 HA THR A 34 3.222 10.495 4.248 1.00 0.00 H new ATOM 0 HB THR A 34 3.702 8.284 5.243 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.848 7.004 3.543 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.408 7.708 5.944 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.671 9.468 5.938 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.758 8.701 4.617 1.00 0.00 H new ATOM 538 N HIS A 35 4.468 8.634 1.828 1.00 0.00 N ATOM 539 CA HIS A 35 5.675 8.358 1.057 1.00 0.00 C ATOM 540 C HIS A 35 6.173 9.619 0.357 1.00 0.00 C ATOM 541 O HIS A 35 7.378 9.841 0.240 1.00 0.00 O ATOM 542 CB HIS A 35 5.408 7.261 0.026 1.00 0.00 C ATOM 543 CG HIS A 35 5.154 5.916 0.635 1.00 0.00 C ATOM 544 ND1 HIS A 35 5.962 5.366 1.608 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.174 5.011 0.406 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.491 4.179 1.949 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.406 3.941 1.235 1.00 0.00 N ATOM 0 H HIS A 35 3.622 8.203 1.456 1.00 0.00 H new ATOM 0 HA HIS A 35 6.447 8.017 1.747 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.547 7.545 -0.580 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.262 7.191 -0.647 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.361 5.112 -0.298 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.920 3.517 2.686 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.833 3.099 1.290 1.00 0.00 H new