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 80:sc= -1.46 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.336 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.186 K(o=-3,f=-5.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.72 K(o=-3,f=-4.9) 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+ -173:sc= 0 (180deg=-0.0167) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-2.4) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.62 K(o=-0.62,f=-0.082) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 168:sc= -1.39 (180deg=-1.97!) USER MOD Single : A 34 THR OG1 : rot -66:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.157 -7.501 -2.157 1.00 0.00 N ATOM 144 CA ARG A 12 -7.074 -6.258 -1.400 1.00 0.00 C ATOM 145 C ARG A 12 -5.956 -5.369 -1.937 1.00 0.00 C ATOM 146 O ARG A 12 -4.906 -5.858 -2.355 1.00 0.00 O ATOM 147 CB ARG A 12 -6.837 -6.553 0.083 1.00 0.00 C ATOM 148 CG ARG A 12 -7.887 -7.465 0.697 1.00 0.00 C ATOM 149 CD ARG A 12 -7.697 -7.598 2.200 1.00 0.00 C ATOM 150 NE ARG A 12 -8.545 -8.644 2.768 1.00 0.00 N ATOM 151 CZ ARG A 12 -9.815 -8.456 3.108 1.00 0.00 C ATOM 152 NH1 ARG A 12 -10.382 -7.270 2.939 1.00 0.00 N ATOM 153 NH2 ARG A 12 -10.521 -9.457 3.619 1.00 0.00 N ATOM 0 HA ARG A 12 -8.021 -5.730 -1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.855 -7.012 0.201 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.818 -5.612 0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.881 -7.070 0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.832 -8.450 0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.652 -7.822 2.415 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.925 -6.646 2.680 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.139 -9.569 2.911 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.843 -6.498 2.547 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.358 -7.129 3.201 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.088 -10.371 3.751 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.496 -9.312 3.880 1.00 0.00 H new ATOM 167 N TYR A 13 -6.189 -4.061 -1.922 1.00 0.00 N ATOM 168 CA TYR A 13 -5.204 -3.104 -2.410 1.00 0.00 C ATOM 169 C TYR A 13 -3.893 -3.229 -1.639 1.00 0.00 C ATOM 170 O TYR A 13 -3.885 -3.259 -0.409 1.00 0.00 O ATOM 171 CB TYR A 13 -5.744 -1.678 -2.291 1.00 0.00 C ATOM 172 CG TYR A 13 -7.164 -1.525 -2.788 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.244 -1.842 -1.975 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.424 -1.061 -4.072 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.543 -1.704 -2.425 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.719 -0.919 -4.531 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.775 -1.242 -3.704 1.00 0.00 C ATOM 178 OH TYR A 13 -11.067 -1.102 -4.156 1.00 0.00 O ATOM 0 H TYR A 13 -7.052 -3.640 -1.577 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.010 -3.326 -3.459 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.698 -1.367 -1.247 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.097 -1.005 -2.853 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.065 -2.203 -0.973 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.600 -0.807 -4.722 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.371 -1.956 -1.780 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.904 -0.557 -5.532 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.057 -0.765 -5.076 1.00 0.00 H new ATOM 188 N GLU A 14 -2.787 -3.303 -2.373 1.00 0.00 N ATOM 189 CA GLU A 14 -1.470 -3.425 -1.758 1.00 0.00 C ATOM 190 C GLU A 14 -0.573 -2.257 -2.156 1.00 0.00 C ATOM 191 O GLU A 14 -0.568 -1.829 -3.311 1.00 0.00 O ATOM 192 CB GLU A 14 -0.815 -4.747 -2.164 1.00 0.00 C ATOM 193 CG GLU A 14 0.220 -5.244 -1.168 1.00 0.00 C ATOM 194 CD GLU A 14 1.080 -6.360 -1.729 1.00 0.00 C ATOM 195 OE1 GLU A 14 1.449 -6.282 -2.919 1.00 0.00 O ATOM 196 OE2 GLU A 14 1.384 -7.310 -0.978 1.00 0.00 O ATOM 0 H GLU A 14 -2.777 -3.281 -3.393 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.599 -3.408 -0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.589 -5.506 -2.280 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.340 -4.624 -3.138 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.859 -4.413 -0.869 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.286 -5.597 -0.269 1.00 0.00 H new ATOM 203 N CYS A 15 0.184 -1.745 -1.192 1.00 0.00 N ATOM 204 CA CYS A 15 1.085 -0.625 -1.440 1.00 0.00 C ATOM 205 C CYS A 15 2.395 -1.108 -2.055 1.00 0.00 C ATOM 206 O CYS A 15 3.173 -1.812 -1.411 1.00 0.00 O ATOM 207 CB CYS A 15 1.367 0.127 -0.137 1.00 0.00 C ATOM 208 SG CYS A 15 1.958 1.833 -0.378 1.00 0.00 S ATOM 0 H CYS A 15 0.192 -2.088 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 15 0.600 0.051 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.456 0.150 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.111 -0.427 0.436 1.00 0.00 H new ATOM 0 HG CYS A 15 0.947 2.611 -0.631 1.00 0.00 H new ATOM 213 N SER A 16 2.633 -0.723 -3.305 1.00 0.00 N ATOM 214 CA SER A 16 3.847 -1.118 -4.009 1.00 0.00 C ATOM 215 C SER A 16 5.048 -0.322 -3.510 1.00 0.00 C ATOM 216 O SER A 16 6.154 -0.448 -4.036 1.00 0.00 O ATOM 217 CB SER A 16 3.676 -0.916 -5.516 1.00 0.00 C ATOM 218 OG SER A 16 4.482 -1.824 -6.247 1.00 0.00 O ATOM 0 H SER A 16 2.001 -0.138 -3.851 1.00 0.00 H new ATOM 0 HA SER A 16 4.026 -2.174 -3.809 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.629 -1.053 -5.788 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.943 0.107 -5.782 1.00 0.00 H new ATOM 0 HG SER A 16 4.354 -1.676 -7.207 1.00 0.00 H new ATOM 224 N LYS A 17 4.823 0.500 -2.491 1.00 0.00 N ATOM 225 CA LYS A 17 5.885 1.318 -1.917 1.00 0.00 C ATOM 226 C LYS A 17 6.487 0.645 -0.688 1.00 0.00 C ATOM 227 O LYS A 17 7.704 0.490 -0.586 1.00 0.00 O ATOM 228 CB LYS A 17 5.347 2.701 -1.543 1.00 0.00 C ATOM 229 CG LYS A 17 5.266 3.661 -2.717 1.00 0.00 C ATOM 230 CD LYS A 17 4.023 3.414 -3.555 1.00 0.00 C ATOM 231 CE LYS A 17 4.145 4.046 -4.933 1.00 0.00 C ATOM 232 NZ LYS A 17 4.293 5.526 -4.854 1.00 0.00 N ATOM 0 H LYS A 17 3.913 0.618 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 17 6.668 1.431 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.354 2.589 -1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.986 3.134 -0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.260 4.687 -2.349 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.154 3.551 -3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.860 2.341 -3.659 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.151 3.821 -3.043 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.005 3.622 -5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.263 3.800 -5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.254 5.930 -5.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.522 5.922 -4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.207 5.761 -4.416 1.00 0.00 H new ATOM 246 N CYS A 18 5.626 0.246 0.243 1.00 0.00 N ATOM 247 CA CYS A 18 6.072 -0.411 1.465 1.00 0.00 C ATOM 248 C CYS A 18 5.646 -1.876 1.482 1.00 0.00 C ATOM 249 O CYS A 18 6.011 -2.629 2.384 1.00 0.00 O ATOM 250 CB CYS A 18 5.508 0.309 2.692 1.00 0.00 C ATOM 251 SG CYS A 18 3.689 0.407 2.725 1.00 0.00 S ATOM 0 H CYS A 18 4.616 0.367 0.174 1.00 0.00 H new ATOM 0 HA CYS A 18 7.161 -0.367 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.850 -0.205 3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.916 1.319 2.727 1.00 0.00 H new ATOM 0 HG CYS A 18 3.264 0.950 1.623 1.00 0.00 H new ATOM 256 N GLN A 19 4.871 -2.273 0.477 1.00 0.00 N ATOM 257 CA GLN A 19 4.395 -3.647 0.376 1.00 0.00 C ATOM 258 C GLN A 19 3.454 -3.983 1.528 1.00 0.00 C ATOM 259 O GLN A 19 3.629 -4.991 2.212 1.00 0.00 O ATOM 260 CB GLN A 19 5.576 -4.619 0.366 1.00 0.00 C ATOM 261 CG GLN A 19 6.587 -4.336 -0.733 1.00 0.00 C ATOM 262 CD GLN A 19 7.988 -4.787 -0.367 1.00 0.00 C ATOM 263 OE1 GLN A 19 8.168 -5.770 0.352 1.00 0.00 O ATOM 264 NE2 GLN A 19 8.989 -4.068 -0.861 1.00 0.00 N ATOM 0 H GLN A 19 4.560 -1.662 -0.278 1.00 0.00 H new ATOM 0 HA GLN A 19 3.844 -3.746 -0.559 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.080 -4.576 1.332 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.199 -5.635 0.249 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.274 -4.840 -1.648 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.597 -3.267 -0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.793 -3.261 -1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.953 -4.323 -0.649 1.00 0.00 H new ATOM 273 N ALA A 20 2.456 -3.131 1.739 1.00 0.00 N ATOM 274 CA ALA A 20 1.486 -3.339 2.807 1.00 0.00 C ATOM 275 C ALA A 20 0.115 -3.694 2.243 1.00 0.00 C ATOM 276 O ALA A 20 -0.076 -3.736 1.027 1.00 0.00 O ATOM 277 CB ALA A 20 1.393 -2.098 3.684 1.00 0.00 C ATOM 0 H ALA A 20 2.298 -2.290 1.184 1.00 0.00 H new ATOM 0 HA ALA A 20 1.827 -4.177 3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.665 -2.267 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.368 -1.890 4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.079 -1.247 3.079 1.00 0.00 H new ATOM 283 N THR A 21 -0.838 -3.951 3.134 1.00 0.00 N ATOM 284 CA THR A 21 -2.191 -4.306 2.725 1.00 0.00 C ATOM 285 C THR A 21 -3.221 -3.393 3.382 1.00 0.00 C ATOM 286 O THR A 21 -3.055 -2.978 4.529 1.00 0.00 O ATOM 287 CB THR A 21 -2.520 -5.769 3.077 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.464 -5.956 4.495 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.548 -6.721 2.396 1.00 0.00 C ATOM 0 H THR A 21 -0.697 -3.920 4.144 1.00 0.00 H new ATOM 0 HA THR A 21 -2.236 -4.182 1.643 1.00 0.00 H new ATOM 0 HB THR A 21 -3.527 -5.988 2.722 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.676 -6.888 4.711 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.800 -7.748 2.659 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.614 -6.597 1.315 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.532 -6.501 2.725 1.00 0.00 H new ATOM 297 N PHE A 22 -4.284 -3.084 2.647 1.00 0.00 N ATOM 298 CA PHE A 22 -5.341 -2.220 3.159 1.00 0.00 C ATOM 299 C PHE A 22 -6.717 -2.756 2.773 1.00 0.00 C ATOM 300 O PHE A 22 -6.836 -3.625 1.911 1.00 0.00 O ATOM 301 CB PHE A 22 -5.168 -0.796 2.626 1.00 0.00 C ATOM 302 CG PHE A 22 -3.897 -0.137 3.080 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.785 0.374 4.363 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.814 -0.028 2.223 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.617 0.981 4.782 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.643 0.578 2.636 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.544 1.083 3.918 1.00 0.00 C ATOM 0 H PHE A 22 -4.436 -3.419 1.696 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.268 -2.205 4.246 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.187 -0.820 1.536 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.016 -0.191 2.946 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.620 0.297 5.043 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.886 -0.422 1.220 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.543 1.376 5.785 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.806 0.657 1.958 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.630 1.557 4.244 1.00 0.00 H new ATOM 317 N ASN A 23 -7.753 -2.230 3.418 1.00 0.00 N ATOM 318 CA ASN A 23 -9.121 -2.655 3.143 1.00 0.00 C ATOM 319 C ASN A 23 -9.873 -1.590 2.352 1.00 0.00 C ATOM 320 O ASN A 23 -10.581 -1.898 1.392 1.00 0.00 O ATOM 321 CB ASN A 23 -9.857 -2.950 4.452 1.00 0.00 C ATOM 322 CG ASN A 23 -9.377 -4.230 5.110 1.00 0.00 C ATOM 323 OD1 ASN A 23 -8.366 -4.806 4.708 1.00 0.00 O ATOM 324 ND2 ASN A 23 -10.103 -4.680 6.127 1.00 0.00 N ATOM 0 H ASN A 23 -7.671 -1.509 4.135 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.080 -3.565 2.544 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.717 -2.116 5.140 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.927 -3.025 4.255 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.830 -5.536 6.609 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.934 -4.169 6.426 1.00 0.00 H new ATOM 331 N LEU A 24 -9.716 -0.336 2.761 1.00 0.00 N ATOM 332 CA LEU A 24 -10.380 0.776 2.090 1.00 0.00 C ATOM 333 C LEU A 24 -9.467 1.402 1.040 1.00 0.00 C ATOM 334 O LEU A 24 -8.346 1.810 1.342 1.00 0.00 O ATOM 335 CB LEU A 24 -10.802 1.835 3.111 1.00 0.00 C ATOM 336 CG LEU A 24 -12.198 1.668 3.712 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.381 2.596 4.903 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.267 1.929 2.660 1.00 0.00 C ATOM 0 H LEU A 24 -9.135 -0.064 3.554 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.267 0.388 1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.076 1.837 3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.748 2.813 2.633 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.302 0.640 4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.380 2.463 5.318 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.638 2.361 5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.256 3.630 4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.254 1.806 3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.164 2.946 2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.149 1.223 1.838 1.00 0.00 H new ATOM 350 N ARG A 25 -9.957 1.476 -0.194 1.00 0.00 N ATOM 351 CA ARG A 25 -9.186 2.053 -1.288 1.00 0.00 C ATOM 352 C ARG A 25 -8.797 3.495 -0.978 1.00 0.00 C ATOM 353 O ARG A 25 -7.872 4.043 -1.578 1.00 0.00 O ATOM 354 CB ARG A 25 -9.988 1.998 -2.590 1.00 0.00 C ATOM 355 CG ARG A 25 -9.199 2.443 -3.810 1.00 0.00 C ATOM 356 CD ARG A 25 -10.087 2.546 -5.040 1.00 0.00 C ATOM 357 NE ARG A 25 -11.190 3.482 -4.843 1.00 0.00 N ATOM 358 CZ ARG A 25 -12.324 3.438 -5.532 1.00 0.00 C ATOM 359 NH1 ARG A 25 -12.505 2.507 -6.459 1.00 0.00 N ATOM 360 NH2 ARG A 25 -13.282 4.325 -5.295 1.00 0.00 N ATOM 0 H ARG A 25 -10.884 1.144 -0.460 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.275 1.467 -1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.340 0.978 -2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.872 2.628 -2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.736 3.410 -3.612 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.392 1.736 -4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.489 2.866 -5.893 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.486 1.561 -5.282 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.083 4.210 -4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.772 1.822 -6.644 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.377 2.476 -6.987 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.148 5.042 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.152 4.289 -5.825 1.00 0.00 H new ATOM 374 N LYS A 26 -9.511 4.106 -0.038 1.00 0.00 N ATOM 375 CA LYS A 26 -9.242 5.484 0.353 1.00 0.00 C ATOM 376 C LYS A 26 -8.087 5.552 1.348 1.00 0.00 C ATOM 377 O LYS A 26 -7.414 6.576 1.463 1.00 0.00 O ATOM 378 CB LYS A 26 -10.494 6.116 0.965 1.00 0.00 C ATOM 379 CG LYS A 26 -10.657 5.831 2.448 1.00 0.00 C ATOM 380 CD LYS A 26 -9.977 6.892 3.297 1.00 0.00 C ATOM 381 CE LYS A 26 -10.924 8.036 3.623 1.00 0.00 C ATOM 382 NZ LYS A 26 -10.201 9.212 4.182 1.00 0.00 N ATOM 0 H LYS A 26 -10.281 3.667 0.467 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.961 6.041 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.458 7.195 0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.372 5.749 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.717 5.789 2.697 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.236 4.853 2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.615 6.443 4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.106 7.279 2.769 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.458 8.333 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.672 7.696 4.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.881 9.970 4.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.712 8.935 5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.505 9.553 3.489 1.00 0.00 H new ATOM 396 N HIS A 27 -7.864 4.455 2.064 1.00 0.00 N ATOM 397 CA HIS A 27 -6.789 4.389 3.047 1.00 0.00 C ATOM 398 C HIS A 27 -5.426 4.497 2.371 1.00 0.00 C ATOM 399 O HIS A 27 -4.487 5.068 2.928 1.00 0.00 O ATOM 400 CB HIS A 27 -6.875 3.086 3.842 1.00 0.00 C ATOM 401 CG HIS A 27 -7.750 3.180 5.054 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.465 2.537 6.240 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.909 3.849 5.259 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.412 2.805 7.121 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.300 3.599 6.551 1.00 0.00 N ATOM 0 H HIS A 27 -8.413 3.600 1.982 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.903 5.231 3.730 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.253 2.297 3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.872 2.791 4.150 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.429 4.465 4.540 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.453 2.437 8.136 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.140 3.967 6.998 1.00 0.00 H new ATOM 413 N LEU A 28 -5.323 3.945 1.167 1.00 0.00 N ATOM 414 CA LEU A 28 -4.074 3.979 0.414 1.00 0.00 C ATOM 415 C LEU A 28 -3.825 5.367 -0.166 1.00 0.00 C ATOM 416 O LEU A 28 -2.682 5.816 -0.260 1.00 0.00 O ATOM 417 CB LEU A 28 -4.106 2.942 -0.711 1.00 0.00 C ATOM 418 CG LEU A 28 -3.141 3.183 -1.873 1.00 0.00 C ATOM 419 CD1 LEU A 28 -1.727 2.778 -1.486 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.596 2.422 -3.110 1.00 0.00 C ATOM 0 H LEU A 28 -6.089 3.469 0.691 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.260 3.740 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.890 1.963 -0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.120 2.899 -1.110 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.141 4.248 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.055 2.957 -2.325 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.402 3.367 -0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.710 1.720 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.898 2.605 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.626 1.355 -2.890 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.591 2.761 -3.400 1.00 0.00 H new ATOM 432 N ILE A 29 -4.902 6.044 -0.552 1.00 0.00 N ATOM 433 CA ILE A 29 -4.800 7.383 -1.119 1.00 0.00 C ATOM 434 C ILE A 29 -4.015 8.311 -0.199 1.00 0.00 C ATOM 435 O ILE A 29 -3.032 8.925 -0.613 1.00 0.00 O ATOM 436 CB ILE A 29 -6.190 7.991 -1.380 1.00 0.00 C ATOM 437 CG1 ILE A 29 -7.009 7.075 -2.293 1.00 0.00 C ATOM 438 CG2 ILE A 29 -6.055 9.377 -1.994 1.00 0.00 C ATOM 439 CD1 ILE A 29 -6.492 7.019 -3.713 1.00 0.00 C ATOM 0 H ILE A 29 -5.855 5.687 -0.482 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.272 7.285 -2.068 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.713 8.086 -0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.012 6.068 -1.876 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.044 7.418 -2.305 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.046 9.794 -2.173 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.506 10.026 -1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.516 9.306 -2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.120 6.351 -4.303 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.515 8.018 -4.148 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.467 6.647 -3.713 1.00 0.00 H new ATOM 451 N GLN A 30 -4.456 8.407 1.052 1.00 0.00 N ATOM 452 CA GLN A 30 -3.794 9.260 2.031 1.00 0.00 C ATOM 453 C GLN A 30 -2.412 8.717 2.381 1.00 0.00 C ATOM 454 O GLN A 30 -1.475 9.480 2.617 1.00 0.00 O ATOM 455 CB GLN A 30 -4.645 9.376 3.297 1.00 0.00 C ATOM 456 CG GLN A 30 -4.330 10.606 4.133 1.00 0.00 C ATOM 457 CD GLN A 30 -5.507 11.058 4.973 1.00 0.00 C ATOM 458 OE1 GLN A 30 -6.183 10.244 5.605 1.00 0.00 O ATOM 459 NE2 GLN A 30 -5.760 12.361 4.987 1.00 0.00 N ATOM 0 H GLN A 30 -5.268 7.905 1.410 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.674 10.250 1.590 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.698 9.398 3.016 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.497 8.485 3.907 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.484 10.390 4.786 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.025 11.419 3.475 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.175 13.000 4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.540 12.723 5.536 1.00 0.00 H new ATOM 468 N HIS A 31 -2.293 7.393 2.414 1.00 0.00 N ATOM 469 CA HIS A 31 -1.026 6.748 2.735 1.00 0.00 C ATOM 470 C HIS A 31 0.052 7.135 1.727 1.00 0.00 C ATOM 471 O HIS A 31 1.140 7.570 2.105 1.00 0.00 O ATOM 472 CB HIS A 31 -1.195 5.228 2.760 1.00 0.00 C ATOM 473 CG HIS A 31 0.093 4.485 2.938 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.708 4.328 4.162 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.882 3.852 2.039 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.820 3.632 4.008 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.949 3.331 2.728 1.00 0.00 N ATOM 0 H HIS A 31 -3.059 6.747 2.222 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.714 7.088 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.875 4.960 3.569 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.664 4.908 1.830 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.705 3.772 0.977 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.507 3.356 4.794 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.716 2.798 2.318 1.00 0.00 H new ATOM 485 N GLN A 32 -0.258 6.973 0.445 1.00 0.00 N ATOM 486 CA GLN A 32 0.685 7.304 -0.616 1.00 0.00 C ATOM 487 C GLN A 32 1.375 8.635 -0.336 1.00 0.00 C ATOM 488 O GLN A 32 2.470 8.897 -0.834 1.00 0.00 O ATOM 489 CB GLN A 32 -0.033 7.363 -1.966 1.00 0.00 C ATOM 490 CG GLN A 32 -0.358 5.994 -2.542 1.00 0.00 C ATOM 491 CD GLN A 32 -0.690 6.047 -4.020 1.00 0.00 C ATOM 492 OE1 GLN A 32 -1.606 6.757 -4.437 1.00 0.00 O ATOM 493 NE2 GLN A 32 0.054 5.294 -4.821 1.00 0.00 N ATOM 0 H GLN A 32 -1.155 6.615 0.116 1.00 0.00 H new ATOM 0 HA GLN A 32 1.444 6.522 -0.649 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.958 7.929 -1.852 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.589 7.908 -2.676 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.491 5.328 -2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.201 5.566 -1.999 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.803 4.721 -4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.123 5.288 -5.825 1.00 0.00 H new ATOM 502 N LYS A 33 0.726 9.475 0.465 1.00 0.00 N ATOM 503 CA LYS A 33 1.277 10.779 0.814 1.00 0.00 C ATOM 504 C LYS A 33 2.557 10.629 1.628 1.00 0.00 C ATOM 505 O LYS A 33 3.562 11.285 1.351 1.00 0.00 O ATOM 506 CB LYS A 33 0.250 11.594 1.603 1.00 0.00 C ATOM 507 CG LYS A 33 -1.073 11.772 0.878 1.00 0.00 C ATOM 508 CD LYS A 33 -1.944 12.817 1.555 1.00 0.00 C ATOM 509 CE LYS A 33 -3.061 13.290 0.638 1.00 0.00 C ATOM 510 NZ LYS A 33 -4.271 12.429 0.748 1.00 0.00 N ATOM 0 H LYS A 33 -0.182 9.275 0.884 1.00 0.00 H new ATOM 0 HA LYS A 33 1.516 11.304 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.067 11.104 2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.669 12.576 1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.886 12.066 -0.155 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.603 10.820 0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.372 12.400 2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.330 13.668 1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.323 14.318 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.708 13.291 -0.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.071 12.892 0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.085 11.510 0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.503 12.283 1.751 1.00 0.00 H new ATOM 524 N THR A 34 2.515 9.762 2.634 1.00 0.00 N ATOM 525 CA THR A 34 3.672 9.526 3.489 1.00 0.00 C ATOM 526 C THR A 34 4.854 9.001 2.682 1.00 0.00 C ATOM 527 O THR A 34 5.977 8.927 3.182 1.00 0.00 O ATOM 528 CB THR A 34 3.346 8.523 4.612 1.00 0.00 C ATOM 529 OG1 THR A 34 2.953 7.267 4.048 1.00 0.00 O ATOM 530 CG2 THR A 34 2.235 9.054 5.505 1.00 0.00 C ATOM 0 H THR A 34 1.692 9.211 2.877 1.00 0.00 H new ATOM 0 HA THR A 34 3.937 10.485 3.934 1.00 0.00 H new ATOM 0 HB THR A 34 4.242 8.384 5.217 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.108 7.376 3.564 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.022 8.329 6.291 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.549 9.996 5.956 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.337 9.218 4.910 1.00 0.00 H new ATOM 538 N HIS A 35 4.595 8.636 1.430 1.00 0.00 N ATOM 539 CA HIS A 35 5.639 8.119 0.553 1.00 0.00 C ATOM 540 C HIS A 35 6.166 9.214 -0.370 1.00 0.00 C ATOM 541 O HIS A 35 6.841 8.934 -1.359 1.00 0.00 O ATOM 542 CB HIS A 35 5.104 6.951 -0.277 1.00 0.00 C ATOM 543 CG HIS A 35 5.103 5.646 0.457 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.179 5.196 1.194 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.149 4.692 0.567 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.886 4.021 1.724 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.660 3.693 1.358 1.00 0.00 N ATOM 0 H HIS A 35 3.671 8.689 1.001 1.00 0.00 H new ATOM 0 HA HIS A 35 6.461 7.767 1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.087 7.179 -0.597 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.707 6.851 -1.179 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.062 5.692 1.312 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.168 4.713 0.116 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.538 3.430 2.350 1.00 0.00 H new