USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 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 165:sc= 0.0647 USER MOD Set 1.2: A 18 CYS SG : rot -134:sc= -0.927 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.523 K(o=-0.34,f=-3.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -56:sc= 0.0772 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0861 K(o=-0.086,f=-1.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.5 K(o=-1.5,f=-0.94!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.414 -5.386 -2.151 1.00 0.00 N ATOM 125 CA PRO A 12 -14.356 -4.499 -3.317 1.00 0.00 C ATOM 126 C PRO A 12 -13.130 -3.593 -3.295 1.00 0.00 C ATOM 127 O PRO A 12 -12.656 -3.148 -4.341 1.00 0.00 O ATOM 128 CB PRO A 12 -15.636 -3.670 -3.196 1.00 0.00 C ATOM 129 CG PRO A 12 -15.962 -3.686 -1.743 1.00 0.00 C ATOM 130 CD PRO A 12 -15.504 -5.023 -1.230 1.00 0.00 C ATOM 0 HA PRO A 12 -14.280 -5.057 -4.250 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.484 -2.653 -3.556 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.444 -4.101 -3.788 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.456 -2.874 -1.221 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.032 -3.552 -1.582 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.155 -4.960 -0.199 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.309 -5.758 -1.250 1.00 0.00 H new ATOM 138 N TYR A 13 -12.621 -3.323 -2.098 1.00 0.00 N ATOM 139 CA TYR A 13 -11.451 -2.467 -1.940 1.00 0.00 C ATOM 140 C TYR A 13 -10.233 -3.283 -1.518 1.00 0.00 C ATOM 141 O TYR A 13 -10.244 -3.942 -0.479 1.00 0.00 O ATOM 142 CB TYR A 13 -11.729 -1.373 -0.908 1.00 0.00 C ATOM 143 CG TYR A 13 -13.062 -0.686 -1.098 1.00 0.00 C ATOM 144 CD1 TYR A 13 -13.221 0.316 -2.047 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.163 -1.039 -0.327 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.438 0.946 -2.224 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.384 -0.414 -0.497 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.516 0.577 -1.447 1.00 0.00 C ATOM 149 OH TYR A 13 -16.730 1.203 -1.619 1.00 0.00 O ATOM 0 H TYR A 13 -13.000 -3.685 -1.223 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.239 -2.003 -2.903 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.694 -1.809 0.090 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.935 -0.628 -0.958 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.379 0.608 -2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.063 -1.815 0.418 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.544 1.723 -2.967 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.230 -0.700 0.111 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.384 0.825 -0.995 1.00 0.00 H new ATOM 159 N GLU A 14 -9.183 -3.232 -2.332 1.00 0.00 N ATOM 160 CA GLU A 14 -7.957 -3.966 -2.043 1.00 0.00 C ATOM 161 C GLU A 14 -6.729 -3.155 -2.448 1.00 0.00 C ATOM 162 O GLU A 14 -6.744 -2.446 -3.455 1.00 0.00 O ATOM 163 CB GLU A 14 -7.957 -5.310 -2.773 1.00 0.00 C ATOM 164 CG GLU A 14 -6.997 -6.326 -2.177 1.00 0.00 C ATOM 165 CD GLU A 14 -6.994 -7.640 -2.935 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.176 -7.612 -4.170 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.809 -8.695 -2.294 1.00 0.00 O ATOM 0 H GLU A 14 -9.157 -2.690 -3.196 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.915 -4.144 -0.968 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.966 -5.723 -2.757 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.696 -5.146 -3.819 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.989 -5.910 -2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.269 -6.511 -1.138 1.00 0.00 H new ATOM 174 N CYS A 15 -5.667 -3.264 -1.657 1.00 0.00 N ATOM 175 CA CYS A 15 -4.431 -2.541 -1.931 1.00 0.00 C ATOM 176 C CYS A 15 -3.507 -3.364 -2.823 1.00 0.00 C ATOM 177 O CYS A 15 -3.699 -4.568 -2.993 1.00 0.00 O ATOM 178 CB CYS A 15 -3.718 -2.194 -0.622 1.00 0.00 C ATOM 179 SG CYS A 15 -2.726 -0.668 -0.698 1.00 0.00 S ATOM 0 H CYS A 15 -5.638 -3.847 -0.820 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.686 -1.619 -2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.462 -2.092 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.068 -3.024 -0.344 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.432 -0.281 0.508 1.00 0.00 H new ATOM 184 N LYS A 16 -2.503 -2.705 -3.392 1.00 0.00 N ATOM 185 CA LYS A 16 -1.547 -3.373 -4.267 1.00 0.00 C ATOM 186 C LYS A 16 -0.182 -3.488 -3.594 1.00 0.00 C ATOM 187 O LYS A 16 0.449 -4.545 -3.625 1.00 0.00 O ATOM 188 CB LYS A 16 -1.413 -2.612 -5.587 1.00 0.00 C ATOM 189 CG LYS A 16 -2.656 -2.682 -6.458 1.00 0.00 C ATOM 190 CD LYS A 16 -2.892 -4.090 -6.980 1.00 0.00 C ATOM 191 CE LYS A 16 -4.163 -4.170 -7.811 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.321 -5.503 -8.456 1.00 0.00 N ATOM 0 H LYS A 16 -2.330 -1.708 -3.263 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.919 -4.377 -4.470 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.188 -1.567 -5.373 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.566 -3.013 -6.144 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.523 -2.356 -5.883 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.553 -1.994 -7.297 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.041 -4.403 -7.584 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.960 -4.783 -6.142 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.026 -3.970 -7.176 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.145 -3.395 -8.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.199 -5.517 -9.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.511 -5.684 -9.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.364 -6.240 -7.724 1.00 0.00 H new ATOM 206 N VAL A 17 0.266 -2.395 -2.985 1.00 0.00 N ATOM 207 CA VAL A 17 1.554 -2.375 -2.302 1.00 0.00 C ATOM 208 C VAL A 17 1.581 -3.371 -1.148 1.00 0.00 C ATOM 209 O VAL A 17 2.424 -4.267 -1.106 1.00 0.00 O ATOM 210 CB VAL A 17 1.881 -0.970 -1.761 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.199 -0.982 -1.003 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.918 0.042 -2.897 1.00 0.00 C ATOM 0 H VAL A 17 -0.244 -1.512 -2.951 1.00 0.00 H new ATOM 0 HA VAL A 17 2.306 -2.657 -3.038 1.00 0.00 H new ATOM 0 HB VAL A 17 1.094 -0.675 -1.067 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.413 0.019 -0.629 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.130 -1.676 -0.165 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.000 -1.298 -1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.150 1.029 -2.497 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.683 -0.247 -3.617 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.947 0.070 -3.391 1.00 0.00 H new ATOM 222 N CYS A 18 0.652 -3.208 -0.212 1.00 0.00 N ATOM 223 CA CYS A 18 0.567 -4.092 0.944 1.00 0.00 C ATOM 224 C CYS A 18 -0.300 -5.309 0.635 1.00 0.00 C ATOM 225 O CYS A 18 -0.095 -6.387 1.192 1.00 0.00 O ATOM 226 CB CYS A 18 -0.002 -3.338 2.148 1.00 0.00 C ATOM 227 SG CYS A 18 -1.751 -2.861 1.967 1.00 0.00 S ATOM 0 H CYS A 18 -0.053 -2.471 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 18 1.573 -4.436 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.104 -3.961 3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.593 -2.440 2.315 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.903 -1.622 2.331 1.00 0.00 H new ATOM 232 N SER A 19 -1.270 -5.127 -0.256 1.00 0.00 N ATOM 233 CA SER A 19 -2.171 -6.209 -0.636 1.00 0.00 C ATOM 234 C SER A 19 -3.189 -6.481 0.467 1.00 0.00 C ATOM 235 O SER A 19 -3.532 -7.631 0.743 1.00 0.00 O ATOM 236 CB SER A 19 -1.376 -7.481 -0.937 1.00 0.00 C ATOM 237 OG SER A 19 -2.149 -8.400 -1.689 1.00 0.00 O ATOM 0 H SER A 19 -1.452 -4.241 -0.728 1.00 0.00 H new ATOM 0 HA SER A 19 -2.708 -5.903 -1.534 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.471 -7.226 -1.488 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.060 -7.946 -0.003 1.00 0.00 H new ATOM 0 HG SER A 19 -2.984 -8.592 -1.213 1.00 0.00 H new ATOM 243 N LYS A 20 -3.670 -5.413 1.095 1.00 0.00 N ATOM 244 CA LYS A 20 -4.651 -5.533 2.168 1.00 0.00 C ATOM 245 C LYS A 20 -6.042 -5.143 1.679 1.00 0.00 C ATOM 246 O LYS A 20 -6.188 -4.258 0.837 1.00 0.00 O ATOM 247 CB LYS A 20 -4.249 -4.654 3.354 1.00 0.00 C ATOM 248 CG LYS A 20 -4.819 -5.126 4.681 1.00 0.00 C ATOM 249 CD LYS A 20 -4.783 -4.024 5.727 1.00 0.00 C ATOM 250 CE LYS A 20 -3.453 -3.998 6.464 1.00 0.00 C ATOM 251 NZ LYS A 20 -3.396 -2.898 7.466 1.00 0.00 N ATOM 0 H LYS A 20 -3.396 -4.454 0.879 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.677 -6.574 2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.162 -4.628 3.424 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.581 -3.633 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.847 -5.460 4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.251 -5.985 5.037 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.953 -3.060 5.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.593 -4.172 6.441 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.296 -4.954 6.964 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.642 -3.877 5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.474 -2.914 7.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.520 -1.984 6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.154 -3.027 8.166 1.00 0.00 H new ATOM 265 N ALA A 21 -7.061 -5.807 2.215 1.00 0.00 N ATOM 266 CA ALA A 21 -8.440 -5.527 1.836 1.00 0.00 C ATOM 267 C ALA A 21 -9.147 -4.704 2.908 1.00 0.00 C ATOM 268 O ALA A 21 -8.962 -4.934 4.104 1.00 0.00 O ATOM 269 CB ALA A 21 -9.192 -6.824 1.582 1.00 0.00 C ATOM 0 H ALA A 21 -6.957 -6.543 2.913 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.426 -4.943 0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.221 -6.599 1.300 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.707 -7.374 0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.189 -7.430 2.488 1.00 0.00 H new ATOM 275 N PHE A 22 -9.957 -3.745 2.473 1.00 0.00 N ATOM 276 CA PHE A 22 -10.691 -2.887 3.396 1.00 0.00 C ATOM 277 C PHE A 22 -12.196 -3.003 3.167 1.00 0.00 C ATOM 278 O PHE A 22 -12.645 -3.331 2.068 1.00 0.00 O ATOM 279 CB PHE A 22 -10.250 -1.431 3.232 1.00 0.00 C ATOM 280 CG PHE A 22 -8.767 -1.236 3.364 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.912 -1.604 2.337 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.227 -0.685 4.515 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.547 -1.425 2.455 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.862 -0.504 4.639 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.021 -0.875 3.608 1.00 0.00 C ATOM 0 H PHE A 22 -10.122 -3.542 1.487 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.469 -3.215 4.412 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.570 -1.071 2.254 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.757 -0.820 3.979 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.317 -2.036 1.434 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.880 -0.394 5.324 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.892 -1.715 1.647 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.454 -0.073 5.541 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.954 -0.735 3.703 1.00 0.00 H new ATOM 295 N THR A 23 -12.970 -2.733 4.213 1.00 0.00 N ATOM 296 CA THR A 23 -14.423 -2.809 4.128 1.00 0.00 C ATOM 297 C THR A 23 -14.995 -1.597 3.401 1.00 0.00 C ATOM 298 O THR A 23 -16.010 -1.698 2.712 1.00 0.00 O ATOM 299 CB THR A 23 -15.063 -2.904 5.526 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.491 -2.918 5.411 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.632 -1.736 6.399 1.00 0.00 C ATOM 0 H THR A 23 -12.615 -2.460 5.129 1.00 0.00 H new ATOM 0 HA THR A 23 -14.660 -3.712 3.566 1.00 0.00 H new ATOM 0 HB THR A 23 -14.727 -3.830 5.993 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.890 -2.980 6.304 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.097 -1.825 7.381 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.548 -1.744 6.509 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.942 -0.800 5.934 1.00 0.00 H new ATOM 309 N GLN A 24 -14.337 -0.453 3.559 1.00 0.00 N ATOM 310 CA GLN A 24 -14.782 0.779 2.917 1.00 0.00 C ATOM 311 C GLN A 24 -13.626 1.465 2.197 1.00 0.00 C ATOM 312 O GLN A 24 -12.461 1.121 2.401 1.00 0.00 O ATOM 313 CB GLN A 24 -15.389 1.728 3.952 1.00 0.00 C ATOM 314 CG GLN A 24 -16.803 1.352 4.365 1.00 0.00 C ATOM 315 CD GLN A 24 -17.557 2.511 4.987 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.257 3.676 4.720 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.541 2.198 5.821 1.00 0.00 N ATOM 0 H GLN A 24 -13.495 -0.353 4.125 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.543 0.521 2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.753 1.743 4.837 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.395 2.740 3.546 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.349 0.995 3.492 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.762 0.527 5.076 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.755 1.219 6.013 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.083 2.936 6.270 1.00 0.00 H new ATOM 326 N LYS A 25 -13.955 2.437 1.353 1.00 0.00 N ATOM 327 CA LYS A 25 -12.945 3.174 0.603 1.00 0.00 C ATOM 328 C LYS A 25 -12.216 4.167 1.501 1.00 0.00 C ATOM 329 O LYS A 25 -10.993 4.291 1.442 1.00 0.00 O ATOM 330 CB LYS A 25 -13.590 3.911 -0.573 1.00 0.00 C ATOM 331 CG LYS A 25 -14.614 4.950 -0.150 1.00 0.00 C ATOM 332 CD LYS A 25 -15.120 5.750 -1.339 1.00 0.00 C ATOM 333 CE LYS A 25 -14.077 6.745 -1.826 1.00 0.00 C ATOM 334 NZ LYS A 25 -14.208 7.017 -3.284 1.00 0.00 N ATOM 0 H LYS A 25 -14.914 2.733 1.171 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.218 2.457 0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.810 4.399 -1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.071 3.184 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.453 4.457 0.341 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.168 5.625 0.581 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.383 5.071 -2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.030 6.282 -1.060 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.179 7.678 -1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.080 6.357 -1.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.480 7.699 -3.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.086 6.131 -3.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.150 7.411 -3.480 1.00 0.00 H new ATOM 348 N ALA A 26 -12.975 4.873 2.334 1.00 0.00 N ATOM 349 CA ALA A 26 -12.400 5.853 3.247 1.00 0.00 C ATOM 350 C ALA A 26 -11.181 5.284 3.966 1.00 0.00 C ATOM 351 O ALA A 26 -10.171 5.969 4.133 1.00 0.00 O ATOM 352 CB ALA A 26 -13.444 6.310 4.255 1.00 0.00 C ATOM 0 H ALA A 26 -13.989 4.784 2.395 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.075 6.713 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.001 7.042 4.931 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.284 6.764 3.729 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.796 5.452 4.829 1.00 0.00 H new ATOM 358 N HIS A 27 -11.283 4.029 4.392 1.00 0.00 N ATOM 359 CA HIS A 27 -10.188 3.369 5.093 1.00 0.00 C ATOM 360 C HIS A 27 -8.990 3.172 4.169 1.00 0.00 C ATOM 361 O HIS A 27 -7.869 3.563 4.496 1.00 0.00 O ATOM 362 CB HIS A 27 -10.648 2.019 5.645 1.00 0.00 C ATOM 363 CG HIS A 27 -11.352 2.120 6.964 1.00 0.00 C ATOM 364 ND1 HIS A 27 -11.163 1.217 7.989 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.249 3.025 7.422 1.00 0.00 C ATOM 366 CE1 HIS A 27 -11.913 1.562 9.020 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.582 2.656 8.702 1.00 0.00 N ATOM 0 H HIS A 27 -12.112 3.449 4.264 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.883 4.008 5.922 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.314 1.548 4.922 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.782 1.366 5.754 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.631 3.878 6.881 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.970 1.039 9.963 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.239 3.147 9.309 1.00 0.00 H new ATOM 375 N LEU A 28 -9.235 2.562 3.014 1.00 0.00 N ATOM 376 CA LEU A 28 -8.176 2.313 2.042 1.00 0.00 C ATOM 377 C LEU A 28 -7.520 3.618 1.604 1.00 0.00 C ATOM 378 O LEU A 28 -6.318 3.811 1.783 1.00 0.00 O ATOM 379 CB LEU A 28 -8.738 1.577 0.824 1.00 0.00 C ATOM 380 CG LEU A 28 -7.847 1.558 -0.418 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.805 0.455 -0.311 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.687 1.379 -1.674 1.00 0.00 C ATOM 0 H LEU A 28 -10.157 2.231 2.728 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.419 1.690 2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.948 0.547 1.112 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.691 2.034 0.556 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.329 2.515 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.180 0.457 -1.204 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.183 0.626 0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.304 -0.510 -0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.036 1.368 -2.548 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.233 0.437 -1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.395 2.204 -1.759 1.00 0.00 H new ATOM 394 N ALA A 29 -8.319 4.512 1.030 1.00 0.00 N ATOM 395 CA ALA A 29 -7.817 5.801 0.570 1.00 0.00 C ATOM 396 C ALA A 29 -6.911 6.442 1.616 1.00 0.00 C ATOM 397 O ALA A 29 -5.821 6.917 1.297 1.00 0.00 O ATOM 398 CB ALA A 29 -8.975 6.728 0.233 1.00 0.00 C ATOM 0 H ALA A 29 -9.316 4.367 0.873 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.226 5.633 -0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.586 7.687 -0.109 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.582 6.281 -0.554 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.589 6.881 1.121 1.00 0.00 H new ATOM 404 N GLN A 30 -7.370 6.453 2.863 1.00 0.00 N ATOM 405 CA GLN A 30 -6.600 7.037 3.955 1.00 0.00 C ATOM 406 C GLN A 30 -5.329 6.236 4.215 1.00 0.00 C ATOM 407 O GLN A 30 -4.258 6.804 4.434 1.00 0.00 O ATOM 408 CB GLN A 30 -7.446 7.101 5.227 1.00 0.00 C ATOM 409 CG GLN A 30 -8.279 8.368 5.342 1.00 0.00 C ATOM 410 CD GLN A 30 -9.530 8.170 6.174 1.00 0.00 C ATOM 411 OE1 GLN A 30 -10.581 7.791 5.655 1.00 0.00 O ATOM 412 NE2 GLN A 30 -9.425 8.427 7.473 1.00 0.00 N ATOM 0 H GLN A 30 -8.271 6.064 3.142 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.316 8.049 3.665 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.109 6.236 5.256 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.789 7.028 6.094 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.673 9.158 5.786 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.560 8.705 4.344 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.535 8.739 7.861 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.235 8.312 8.083 1.00 0.00 H new ATOM 421 N HIS A 31 -5.453 4.913 4.188 1.00 0.00 N ATOM 422 CA HIS A 31 -4.314 4.033 4.421 1.00 0.00 C ATOM 423 C HIS A 31 -3.159 4.381 3.487 1.00 0.00 C ATOM 424 O HIS A 31 -2.025 4.564 3.930 1.00 0.00 O ATOM 425 CB HIS A 31 -4.722 2.572 4.223 1.00 0.00 C ATOM 426 CG HIS A 31 -3.586 1.683 3.821 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.491 1.449 4.626 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.380 0.966 2.691 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.660 0.629 4.008 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.177 0.320 2.832 1.00 0.00 N ATOM 0 H HIS A 31 -6.331 4.427 4.007 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.982 4.174 5.450 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.157 2.196 5.149 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.500 2.520 3.461 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.345 1.847 5.554 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.040 0.912 1.837 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.718 0.272 4.398 1.00 0.00 H new