USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 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 -120:sc= 0.503 USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= -0.345 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.49 K(o=-1.6,f=-6.3!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.29 K(o=-1.6,f=-4.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -38:sc= 0.00729 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.27 K(o=-1.3,f=-8.2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -7.45! C(o=-7.4!,f=-7.6!) USER MOD Single : A 30 GLN : amide:sc= -0.962 X(o=-0.96,f=-0.73) USER MOD Single : A 32 GLN : amide:sc= -0.0159 K(o=-0.016,f=-2.3!) USER MOD Single : A 33 LYS NZ :NH3+ -125:sc= -0.922 (180deg=-2.88!) USER MOD Single : A 34 THR OG1 : rot -58:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.845 -7.037 -1.649 1.00 0.00 N ATOM 144 CA ARG A 12 -7.518 -5.828 -0.903 1.00 0.00 C ATOM 145 C ARG A 12 -6.503 -4.979 -1.663 1.00 0.00 C ATOM 146 O ARG A 12 -5.828 -5.465 -2.571 1.00 0.00 O ATOM 147 CB ARG A 12 -6.966 -6.188 0.477 1.00 0.00 C ATOM 148 CG ARG A 12 -8.041 -6.553 1.487 1.00 0.00 C ATOM 149 CD ARG A 12 -7.443 -7.182 2.736 1.00 0.00 C ATOM 150 NE ARG A 12 -6.533 -6.271 3.425 1.00 0.00 N ATOM 151 CZ ARG A 12 -6.217 -6.381 4.711 1.00 0.00 C ATOM 152 NH1 ARG A 12 -6.736 -7.358 5.443 1.00 0.00 N ATOM 153 NH2 ARG A 12 -5.381 -5.514 5.267 1.00 0.00 N ATOM 0 HA ARG A 12 -8.433 -5.248 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.276 -7.025 0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.391 -5.345 0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.602 -5.660 1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.748 -7.247 1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.245 -7.475 3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.908 -8.092 2.463 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.117 -5.509 2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.379 -8.027 5.019 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.492 -7.441 6.430 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.980 -4.762 4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.139 -5.600 6.254 1.00 0.00 H new ATOM 167 N TYR A 13 -6.401 -3.709 -1.286 1.00 0.00 N ATOM 168 CA TYR A 13 -5.472 -2.792 -1.934 1.00 0.00 C ATOM 169 C TYR A 13 -4.092 -2.868 -1.287 1.00 0.00 C ATOM 170 O TYR A 13 -3.971 -2.939 -0.064 1.00 0.00 O ATOM 171 CB TYR A 13 -6.003 -1.359 -1.862 1.00 0.00 C ATOM 172 CG TYR A 13 -7.505 -1.262 -2.003 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.343 -1.530 -0.927 1.00 0.00 C ATOM 174 CD2 TYR A 13 -8.087 -0.903 -3.213 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.715 -1.443 -1.053 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.459 -0.812 -3.347 1.00 0.00 C ATOM 177 CZ TYR A 13 -10.269 -1.084 -2.264 1.00 0.00 C ATOM 178 OH TYR A 13 -11.636 -0.996 -2.392 1.00 0.00 O ATOM 0 H TYR A 13 -6.951 -3.292 -0.535 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.380 -3.086 -2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.707 -0.918 -0.910 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.534 -0.767 -2.648 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.914 -1.811 0.023 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.456 -0.691 -4.063 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.352 -1.655 -0.207 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.895 -0.530 -4.294 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.862 -0.731 -3.308 1.00 0.00 H new ATOM 188 N GLU A 14 -3.054 -2.851 -2.117 1.00 0.00 N ATOM 189 CA GLU A 14 -1.683 -2.919 -1.627 1.00 0.00 C ATOM 190 C GLU A 14 -0.921 -1.640 -1.963 1.00 0.00 C ATOM 191 O GLU A 14 -1.296 -0.902 -2.875 1.00 0.00 O ATOM 192 CB GLU A 14 -0.961 -4.127 -2.227 1.00 0.00 C ATOM 193 CG GLU A 14 -1.096 -5.392 -1.394 1.00 0.00 C ATOM 194 CD GLU A 14 -0.425 -6.589 -2.039 1.00 0.00 C ATOM 195 OE1 GLU A 14 0.776 -6.488 -2.368 1.00 0.00 O ATOM 196 OE2 GLU A 14 -1.099 -7.625 -2.214 1.00 0.00 O ATOM 0 H GLU A 14 -3.137 -2.791 -3.132 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.718 -3.028 -0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.355 -4.316 -3.226 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.096 -3.888 -2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.660 -5.223 -0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.153 -5.611 -1.241 1.00 0.00 H new ATOM 203 N CYS A 15 0.149 -1.383 -1.219 1.00 0.00 N ATOM 204 CA CYS A 15 0.964 -0.193 -1.436 1.00 0.00 C ATOM 205 C CYS A 15 1.983 -0.427 -2.548 1.00 0.00 C ATOM 206 O CYS A 15 2.209 -1.562 -2.968 1.00 0.00 O ATOM 207 CB CYS A 15 1.684 0.200 -0.144 1.00 0.00 C ATOM 208 SG CYS A 15 2.085 1.973 -0.027 1.00 0.00 S ATOM 0 H CYS A 15 0.472 -1.983 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 15 0.303 0.620 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.060 -0.077 0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.606 -0.376 -0.065 1.00 0.00 H new ATOM 0 HG CYS A 15 3.372 2.120 0.085 1.00 0.00 H new ATOM 213 N SER A 16 2.594 0.655 -3.020 1.00 0.00 N ATOM 214 CA SER A 16 3.586 0.569 -4.085 1.00 0.00 C ATOM 215 C SER A 16 4.993 0.789 -3.537 1.00 0.00 C ATOM 216 O SER A 16 5.985 0.491 -4.202 1.00 0.00 O ATOM 217 CB SER A 16 3.285 1.599 -5.176 1.00 0.00 C ATOM 218 OG SER A 16 3.921 1.253 -6.393 1.00 0.00 O ATOM 0 H SER A 16 2.419 1.601 -2.682 1.00 0.00 H new ATOM 0 HA SER A 16 3.535 -0.431 -4.515 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.208 1.665 -5.331 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.622 2.584 -4.853 1.00 0.00 H new ATOM 0 HG SER A 16 4.809 0.883 -6.205 1.00 0.00 H new ATOM 224 N LYS A 17 5.070 1.313 -2.318 1.00 0.00 N ATOM 225 CA LYS A 17 6.354 1.572 -1.677 1.00 0.00 C ATOM 226 C LYS A 17 6.662 0.510 -0.626 1.00 0.00 C ATOM 227 O LYS A 17 7.680 -0.178 -0.705 1.00 0.00 O ATOM 228 CB LYS A 17 6.353 2.959 -1.030 1.00 0.00 C ATOM 229 CG LYS A 17 6.115 4.090 -2.016 1.00 0.00 C ATOM 230 CD LYS A 17 7.420 4.605 -2.600 1.00 0.00 C ATOM 231 CE LYS A 17 7.991 3.638 -3.627 1.00 0.00 C ATOM 232 NZ LYS A 17 8.884 4.325 -4.599 1.00 0.00 N ATOM 0 H LYS A 17 4.259 1.567 -1.754 1.00 0.00 H new ATOM 0 HA LYS A 17 7.128 1.535 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.582 2.991 -0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.309 3.119 -0.531 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.468 3.742 -2.821 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.592 4.905 -1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.253 5.576 -3.066 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.144 4.756 -1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.547 2.852 -3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.175 3.154 -4.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.252 3.632 -5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.347 5.058 -5.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.677 4.765 -4.090 1.00 0.00 H new ATOM 246 N CYS A 18 5.777 0.382 0.356 1.00 0.00 N ATOM 247 CA CYS A 18 5.953 -0.597 1.422 1.00 0.00 C ATOM 248 C CYS A 18 5.152 -1.864 1.135 1.00 0.00 C ATOM 249 O CYS A 18 5.131 -2.792 1.943 1.00 0.00 O ATOM 250 CB CYS A 18 5.524 -0.002 2.765 1.00 0.00 C ATOM 251 SG CYS A 18 3.762 0.453 2.848 1.00 0.00 S ATOM 0 H CYS A 18 4.930 0.944 0.436 1.00 0.00 H new ATOM 0 HA CYS A 18 7.010 -0.860 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.740 -0.722 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.127 0.883 2.967 1.00 0.00 H new ATOM 0 HG CYS A 18 3.389 0.953 1.708 1.00 0.00 H new ATOM 256 N GLN A 19 4.495 -1.893 -0.020 1.00 0.00 N ATOM 257 CA GLN A 19 3.693 -3.046 -0.413 1.00 0.00 C ATOM 258 C GLN A 19 2.825 -3.525 0.746 1.00 0.00 C ATOM 259 O GLN A 19 2.608 -4.724 0.917 1.00 0.00 O ATOM 260 CB GLN A 19 4.596 -4.183 -0.894 1.00 0.00 C ATOM 261 CG GLN A 19 5.540 -4.704 0.178 1.00 0.00 C ATOM 262 CD GLN A 19 6.223 -5.997 -0.225 1.00 0.00 C ATOM 263 OE1 GLN A 19 5.600 -7.059 -0.251 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.509 -5.913 -0.542 1.00 0.00 N ATOM 0 H GLN A 19 4.502 -1.132 -0.699 1.00 0.00 H new ATOM 0 HA GLN A 19 3.040 -2.741 -1.231 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.974 -5.005 -1.249 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.182 -3.836 -1.745 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.297 -3.948 0.389 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.983 -4.864 1.101 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.985 -5.012 -0.506 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.021 -6.750 -0.821 1.00 0.00 H new ATOM 273 N ALA A 20 2.331 -2.580 1.540 1.00 0.00 N ATOM 274 CA ALA A 20 1.486 -2.907 2.681 1.00 0.00 C ATOM 275 C ALA A 20 0.092 -3.330 2.229 1.00 0.00 C ATOM 276 O ALA A 20 -0.175 -3.447 1.033 1.00 0.00 O ATOM 277 CB ALA A 20 1.398 -1.720 3.629 1.00 0.00 C ATOM 0 H ALA A 20 2.502 -1.582 1.413 1.00 0.00 H new ATOM 0 HA ALA A 20 1.939 -3.747 3.208 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.764 -1.978 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.396 -1.465 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.972 -0.866 3.104 1.00 0.00 H new ATOM 283 N THR A 21 -0.794 -3.559 3.194 1.00 0.00 N ATOM 284 CA THR A 21 -2.159 -3.971 2.895 1.00 0.00 C ATOM 285 C THR A 21 -3.171 -3.080 3.606 1.00 0.00 C ATOM 286 O THR A 21 -2.926 -2.610 4.718 1.00 0.00 O ATOM 287 CB THR A 21 -2.406 -5.436 3.304 1.00 0.00 C ATOM 288 OG1 THR A 21 -1.993 -5.642 4.659 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.652 -6.387 2.387 1.00 0.00 C ATOM 0 H THR A 21 -0.590 -3.466 4.189 1.00 0.00 H new ATOM 0 HA THR A 21 -2.289 -3.875 1.817 1.00 0.00 H new ATOM 0 HB THR A 21 -3.473 -5.641 3.216 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.155 -6.575 4.912 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.841 -7.415 2.695 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.990 -6.247 1.360 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.583 -6.181 2.448 1.00 0.00 H new ATOM 297 N PHE A 22 -4.308 -2.850 2.959 1.00 0.00 N ATOM 298 CA PHE A 22 -5.358 -2.014 3.530 1.00 0.00 C ATOM 299 C PHE A 22 -6.734 -2.628 3.290 1.00 0.00 C ATOM 300 O PHE A 22 -6.878 -3.568 2.510 1.00 0.00 O ATOM 301 CB PHE A 22 -5.302 -0.608 2.930 1.00 0.00 C ATOM 302 CG PHE A 22 -4.080 0.168 3.331 1.00 0.00 C ATOM 303 CD1 PHE A 22 -4.087 0.957 4.470 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.924 0.106 2.570 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.963 1.672 4.841 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.797 0.819 2.936 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.817 1.602 4.074 1.00 0.00 C ATOM 0 H PHE A 22 -4.526 -3.231 2.038 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.192 -1.949 4.605 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.333 -0.684 1.843 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.190 -0.055 3.237 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.980 1.014 5.075 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.903 -0.506 1.681 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.982 2.285 5.730 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.903 0.764 2.333 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.938 2.158 4.363 1.00 0.00 H new ATOM 317 N ASN A 23 -7.742 -2.088 3.967 1.00 0.00 N ATOM 318 CA ASN A 23 -9.107 -2.583 3.828 1.00 0.00 C ATOM 319 C ASN A 23 -9.881 -1.765 2.799 1.00 0.00 C ATOM 320 O ASN A 23 -10.617 -2.314 1.979 1.00 0.00 O ATOM 321 CB ASN A 23 -9.827 -2.539 5.177 1.00 0.00 C ATOM 322 CG ASN A 23 -9.420 -1.339 6.011 1.00 0.00 C ATOM 323 OD1 ASN A 23 -9.575 -0.194 5.587 1.00 0.00 O ATOM 324 ND2 ASN A 23 -8.897 -1.598 7.203 1.00 0.00 N ATOM 0 H ASN A 23 -7.640 -1.308 4.617 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.059 -3.616 3.482 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.904 -2.514 5.010 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.612 -3.453 5.731 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.605 -0.831 7.809 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.787 -2.564 7.513 1.00 0.00 H new ATOM 331 N LEU A 24 -9.708 -0.448 2.847 1.00 0.00 N ATOM 332 CA LEU A 24 -10.389 0.447 1.919 1.00 0.00 C ATOM 333 C LEU A 24 -9.431 0.944 0.840 1.00 0.00 C ATOM 334 O LEU A 24 -8.224 0.717 0.916 1.00 0.00 O ATOM 335 CB LEU A 24 -10.987 1.636 2.672 1.00 0.00 C ATOM 336 CG LEU A 24 -11.843 1.296 3.893 1.00 0.00 C ATOM 337 CD1 LEU A 24 -11.845 2.450 4.882 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.263 0.951 3.468 1.00 0.00 C ATOM 0 H LEU A 24 -9.102 0.023 3.519 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.192 -0.111 1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.172 2.284 2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.596 2.212 1.976 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.411 0.425 4.386 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.459 2.189 5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.825 2.650 5.210 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.252 3.340 4.402 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -13.858 0.712 4.349 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.705 1.803 2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.244 0.091 2.799 1.00 0.00 H new ATOM 350 N ARG A 25 -9.979 1.624 -0.162 1.00 0.00 N ATOM 351 CA ARG A 25 -9.173 2.154 -1.256 1.00 0.00 C ATOM 352 C ARG A 25 -8.554 3.495 -0.874 1.00 0.00 C ATOM 353 O ARG A 25 -7.331 3.634 -0.821 1.00 0.00 O ATOM 354 CB ARG A 25 -10.026 2.314 -2.515 1.00 0.00 C ATOM 355 CG ARG A 25 -9.315 3.041 -3.645 1.00 0.00 C ATOM 356 CD ARG A 25 -8.382 2.111 -4.405 1.00 0.00 C ATOM 357 NE ARG A 25 -7.806 2.757 -5.582 1.00 0.00 N ATOM 358 CZ ARG A 25 -7.297 2.089 -6.611 1.00 0.00 C ATOM 359 NH1 ARG A 25 -7.293 0.763 -6.609 1.00 0.00 N ATOM 360 NH2 ARG A 25 -6.791 2.747 -7.646 1.00 0.00 N ATOM 0 H ARG A 25 -10.977 1.821 -0.239 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.369 1.446 -1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.331 1.328 -2.864 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.936 2.858 -2.260 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.052 3.459 -4.331 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.746 3.878 -3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.581 1.781 -3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.929 1.220 -4.712 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.794 3.776 -5.615 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.682 0.253 -5.816 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.901 0.253 -7.401 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.793 3.767 -7.652 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.400 2.233 -8.436 1.00 0.00 H new ATOM 374 N LYS A 26 -9.405 4.480 -0.611 1.00 0.00 N ATOM 375 CA LYS A 26 -8.943 5.811 -0.234 1.00 0.00 C ATOM 376 C LYS A 26 -7.953 5.735 0.924 1.00 0.00 C ATOM 377 O LYS A 26 -7.169 6.659 1.145 1.00 0.00 O ATOM 378 CB LYS A 26 -10.131 6.695 0.154 1.00 0.00 C ATOM 379 CG LYS A 26 -10.725 6.355 1.510 1.00 0.00 C ATOM 380 CD LYS A 26 -11.773 5.260 1.401 1.00 0.00 C ATOM 381 CE LYS A 26 -12.681 5.235 2.621 1.00 0.00 C ATOM 382 NZ LYS A 26 -13.871 6.112 2.445 1.00 0.00 N ATOM 0 H LYS A 26 -10.419 4.382 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.437 6.250 -1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.812 7.737 0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.906 6.602 -0.607 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.932 6.035 2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.174 7.248 1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.372 5.416 0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.281 4.293 1.292 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.008 4.212 2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.120 5.557 3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.464 6.067 3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.560 7.092 2.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.421 5.790 1.623 1.00 0.00 H new ATOM 396 N HIS A 27 -7.992 4.629 1.659 1.00 0.00 N ATOM 397 CA HIS A 27 -7.096 4.432 2.793 1.00 0.00 C ATOM 398 C HIS A 27 -5.665 4.196 2.320 1.00 0.00 C ATOM 399 O HIS A 27 -4.707 4.583 2.991 1.00 0.00 O ATOM 400 CB HIS A 27 -7.566 3.251 3.643 1.00 0.00 C ATOM 401 CG HIS A 27 -8.523 3.637 4.728 1.00 0.00 C ATOM 402 ND1 HIS A 27 -8.379 3.232 6.038 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.643 4.397 4.692 1.00 0.00 C ATOM 404 CE1 HIS A 27 -9.368 3.725 6.761 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.149 4.436 5.968 1.00 0.00 N ATOM 0 H HIS A 27 -8.634 3.855 1.490 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.115 5.337 3.400 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.042 2.515 2.995 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.698 2.768 4.091 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.061 4.882 3.822 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.513 3.573 7.820 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.991 4.933 6.257 1.00 0.00 H new ATOM 413 N LEU A 28 -5.527 3.559 1.163 1.00 0.00 N ATOM 414 CA LEU A 28 -4.212 3.271 0.600 1.00 0.00 C ATOM 415 C LEU A 28 -3.592 4.526 -0.005 1.00 0.00 C ATOM 416 O LEU A 28 -2.463 4.893 0.323 1.00 0.00 O ATOM 417 CB LEU A 28 -4.320 2.178 -0.464 1.00 0.00 C ATOM 418 CG LEU A 28 -3.101 2.000 -1.370 1.00 0.00 C ATOM 419 CD1 LEU A 28 -1.862 1.692 -0.543 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.350 0.899 -2.390 1.00 0.00 C ATOM 0 H LEU A 28 -6.309 3.232 0.596 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.567 2.922 1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.517 1.230 0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.185 2.393 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.932 2.934 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.004 1.569 -1.204 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.672 2.514 0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.020 0.773 0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.472 0.787 -3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.545 -0.040 -1.872 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.212 1.160 -3.004 1.00 0.00 H new ATOM 432 N ILE A 29 -4.338 5.182 -0.888 1.00 0.00 N ATOM 433 CA ILE A 29 -3.862 6.398 -1.536 1.00 0.00 C ATOM 434 C ILE A 29 -3.475 7.454 -0.507 1.00 0.00 C ATOM 435 O ILE A 29 -2.464 8.139 -0.657 1.00 0.00 O ATOM 436 CB ILE A 29 -4.926 6.984 -2.483 1.00 0.00 C ATOM 437 CG1 ILE A 29 -5.327 5.951 -3.538 1.00 0.00 C ATOM 438 CG2 ILE A 29 -4.405 8.251 -3.146 1.00 0.00 C ATOM 439 CD1 ILE A 29 -6.455 5.045 -3.097 1.00 0.00 C ATOM 0 H ILE A 29 -5.274 4.892 -1.171 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.982 6.123 -2.118 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.810 7.240 -1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.624 6.470 -4.449 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.458 5.342 -3.787 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.168 8.653 -3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.165 8.990 -2.381 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.508 8.019 -3.720 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.687 4.338 -3.894 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.154 4.498 -2.203 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.338 5.645 -2.876 1.00 0.00 H new ATOM 451 N GLN A 30 -4.287 7.578 0.539 1.00 0.00 N ATOM 452 CA GLN A 30 -4.028 8.551 1.594 1.00 0.00 C ATOM 453 C GLN A 30 -2.757 8.199 2.360 1.00 0.00 C ATOM 454 O GLN A 30 -2.129 9.063 2.972 1.00 0.00 O ATOM 455 CB GLN A 30 -5.215 8.618 2.556 1.00 0.00 C ATOM 456 CG GLN A 30 -5.367 9.966 3.242 1.00 0.00 C ATOM 457 CD GLN A 30 -4.391 10.152 4.387 1.00 0.00 C ATOM 458 OE1 GLN A 30 -3.645 11.131 4.429 1.00 0.00 O ATOM 459 NE2 GLN A 30 -4.390 9.210 5.323 1.00 0.00 N ATOM 0 H GLN A 30 -5.128 7.018 0.678 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.890 9.527 1.128 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.130 8.394 2.007 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.101 7.844 3.315 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.218 10.760 2.511 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.385 10.065 3.618 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.026 8.416 5.248 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.754 9.281 6.117 1.00 0.00 H new ATOM 468 N HIS A 31 -2.383 6.924 2.321 1.00 0.00 N ATOM 469 CA HIS A 31 -1.186 6.457 3.011 1.00 0.00 C ATOM 470 C HIS A 31 0.048 6.618 2.128 1.00 0.00 C ATOM 471 O HIS A 31 1.060 7.172 2.556 1.00 0.00 O ATOM 472 CB HIS A 31 -1.346 4.993 3.422 1.00 0.00 C ATOM 473 CG HIS A 31 -0.044 4.279 3.616 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.645 4.282 4.810 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.695 3.536 2.759 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.752 3.573 4.679 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.805 3.108 3.444 1.00 0.00 N ATOM 0 H HIS A 31 -2.891 6.196 1.819 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.053 7.065 3.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.919 4.945 4.348 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.927 4.472 2.661 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.456 3.320 1.728 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.488 3.403 5.451 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.550 2.525 3.061 1.00 0.00 H new ATOM 485 N GLN A 32 -0.044 6.129 0.895 1.00 0.00 N ATOM 486 CA GLN A 32 1.065 6.218 -0.046 1.00 0.00 C ATOM 487 C GLN A 32 1.751 7.577 0.047 1.00 0.00 C ATOM 488 O GLN A 32 2.964 7.660 0.243 1.00 0.00 O ATOM 489 CB GLN A 32 0.570 5.980 -1.474 1.00 0.00 C ATOM 490 CG GLN A 32 0.593 4.518 -1.890 1.00 0.00 C ATOM 491 CD GLN A 32 -0.159 4.267 -3.182 1.00 0.00 C ATOM 492 OE1 GLN A 32 -1.328 4.632 -3.315 1.00 0.00 O ATOM 493 NE2 GLN A 32 0.508 3.641 -4.145 1.00 0.00 N ATOM 0 H GLN A 32 -0.875 5.667 0.525 1.00 0.00 H new ATOM 0 HA GLN A 32 1.791 5.447 0.213 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.448 6.359 -1.565 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.187 6.555 -2.164 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.627 4.194 -2.007 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.157 3.911 -1.096 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.475 3.356 -3.993 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.053 3.445 -5.037 1.00 0.00 H new ATOM 502 N LYS A 33 0.968 8.640 -0.096 1.00 0.00 N ATOM 503 CA LYS A 33 1.498 9.997 -0.027 1.00 0.00 C ATOM 504 C LYS A 33 2.583 10.103 1.040 1.00 0.00 C ATOM 505 O LYS A 33 3.591 10.784 0.850 1.00 0.00 O ATOM 506 CB LYS A 33 0.374 10.991 0.272 1.00 0.00 C ATOM 507 CG LYS A 33 0.026 11.090 1.747 1.00 0.00 C ATOM 508 CD LYS A 33 -0.953 12.221 2.015 1.00 0.00 C ATOM 509 CE LYS A 33 -2.241 12.041 1.227 1.00 0.00 C ATOM 510 NZ LYS A 33 -2.126 12.582 -0.156 1.00 0.00 N ATOM 0 H LYS A 33 -0.037 8.588 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 33 1.939 10.238 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.666 11.977 -0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.517 10.698 -0.284 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.405 10.147 2.084 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.935 11.250 2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.180 12.263 3.080 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.493 13.173 1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.494 10.982 1.183 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.058 12.543 1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.888 13.270 -0.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.205 13.051 -0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.205 11.803 -0.841 1.00 0.00 H new ATOM 524 N THR A 34 2.370 9.424 2.164 1.00 0.00 N ATOM 525 CA THR A 34 3.330 9.443 3.261 1.00 0.00 C ATOM 526 C THR A 34 4.754 9.266 2.748 1.00 0.00 C ATOM 527 O THR A 34 5.665 9.990 3.154 1.00 0.00 O ATOM 528 CB THR A 34 3.026 8.338 4.291 1.00 0.00 C ATOM 529 OG1 THR A 34 3.259 7.050 3.710 1.00 0.00 O ATOM 530 CG2 THR A 34 1.587 8.430 4.775 1.00 0.00 C ATOM 0 H THR A 34 1.542 8.855 2.338 1.00 0.00 H new ATOM 0 HA THR A 34 3.240 10.416 3.744 1.00 0.00 H new ATOM 0 HB THR A 34 3.689 8.476 5.146 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.705 6.948 2.908 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.396 7.640 5.501 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.422 9.401 5.243 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.910 8.316 3.928 1.00 0.00 H new ATOM 538 N HIS A 35 4.941 8.301 1.854 1.00 0.00 N ATOM 539 CA HIS A 35 6.257 8.031 1.284 1.00 0.00 C ATOM 540 C HIS A 35 6.697 9.170 0.370 1.00 0.00 C ATOM 541 O HIS A 35 7.884 9.487 0.285 1.00 0.00 O ATOM 542 CB HIS A 35 6.238 6.715 0.506 1.00 0.00 C ATOM 543 CG HIS A 35 5.639 5.575 1.270 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.216 5.044 2.404 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.506 4.866 1.059 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.465 4.056 2.856 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.420 3.928 2.058 1.00 0.00 N ATOM 0 H HIS A 35 4.199 7.693 1.508 1.00 0.00 H new ATOM 0 HA HIS A 35 6.971 7.950 2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.677 6.857 -0.418 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.258 6.455 0.223 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.087 5.364 2.828 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.800 5.011 0.254 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.670 3.455 3.729 1.00 0.00 H new