USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 -22:sc= 0.128 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.532 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.675 K(o=-1.9,f=-6.2!) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-1.9,f=-2) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.793 K(o=-1.9,f=-5.5) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.185 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 26 SER OG : rot 180:sc= -0.344 USER MOD Single : A 27 ASN : amide:sc= -0.588 K(o=-0.59,f=-1.5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 73:sc= 0.0303 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.967 -0.931 -5.458 1.00 0.00 N ATOM 125 CA PRO A 12 -10.253 -0.051 -6.596 1.00 0.00 C ATOM 126 C PRO A 12 -9.010 0.678 -7.091 1.00 0.00 C ATOM 127 O PRO A 12 -8.935 1.079 -8.253 1.00 0.00 O ATOM 128 CB PRO A 12 -11.267 0.945 -6.028 1.00 0.00 C ATOM 129 CG PRO A 12 -11.001 0.963 -4.562 1.00 0.00 C ATOM 130 CD PRO A 12 -10.556 -0.429 -4.205 1.00 0.00 C ATOM 0 HA PRO A 12 -10.619 -0.607 -7.459 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.138 1.935 -6.466 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.290 0.634 -6.241 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.232 1.694 -4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.896 1.241 -4.006 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.828 -0.422 -3.393 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.392 -1.047 -3.878 1.00 0.00 H new ATOM 138 N TYR A 13 -8.036 0.848 -6.204 1.00 0.00 N ATOM 139 CA TYR A 13 -6.796 1.531 -6.551 1.00 0.00 C ATOM 140 C TYR A 13 -5.584 0.732 -6.084 1.00 0.00 C ATOM 141 O TYR A 13 -5.598 0.134 -5.007 1.00 0.00 O ATOM 142 CB TYR A 13 -6.768 2.929 -5.931 1.00 0.00 C ATOM 143 CG TYR A 13 -7.893 3.823 -6.402 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.862 4.406 -7.663 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.988 4.083 -5.587 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.886 5.224 -8.097 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.018 4.899 -6.014 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.963 5.467 -7.270 1.00 0.00 C ATOM 149 OH TYR A 13 -10.986 6.280 -7.699 1.00 0.00 O ATOM 0 H TYR A 13 -8.082 0.522 -5.239 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.753 1.621 -7.636 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.818 2.837 -4.846 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.815 3.403 -6.167 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.022 4.216 -8.315 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.035 3.640 -4.603 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.844 5.671 -9.079 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.862 5.091 -5.368 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.667 6.347 -6.997 1.00 0.00 H new ATOM 159 N ILE A 14 -4.536 0.726 -6.901 1.00 0.00 N ATOM 160 CA ILE A 14 -3.315 0.002 -6.572 1.00 0.00 C ATOM 161 C ILE A 14 -2.086 0.718 -7.121 1.00 0.00 C ATOM 162 O ILE A 14 -1.974 0.948 -8.326 1.00 0.00 O ATOM 163 CB ILE A 14 -3.346 -1.436 -7.124 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.569 -2.184 -6.589 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.066 -2.172 -6.758 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.831 -3.496 -7.294 1.00 0.00 C ATOM 0 H ILE A 14 -4.508 1.215 -7.796 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.255 -0.036 -5.484 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.417 -1.391 -8.211 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.432 -2.374 -5.525 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.447 -1.546 -6.688 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.103 -3.186 -7.155 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.210 -1.647 -7.183 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.966 -2.210 -5.673 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.712 -3.971 -6.863 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.001 -3.312 -8.355 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.969 -4.152 -7.173 1.00 0.00 H new ATOM 178 N CYS A 15 -1.164 1.068 -6.230 1.00 0.00 N ATOM 179 CA CYS A 15 0.059 1.757 -6.624 1.00 0.00 C ATOM 180 C CYS A 15 0.833 0.944 -7.658 1.00 0.00 C ATOM 181 O CYS A 15 1.114 -0.236 -7.450 1.00 0.00 O ATOM 182 CB CYS A 15 0.939 2.017 -5.400 1.00 0.00 C ATOM 183 SG CYS A 15 2.285 3.210 -5.692 1.00 0.00 S ATOM 0 H CYS A 15 -1.241 0.885 -5.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.219 2.711 -7.073 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.313 2.384 -4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.371 1.072 -5.069 1.00 0.00 H new ATOM 0 HG CYS A 15 2.543 3.271 -6.965 1.00 0.00 H new ATOM 188 N ALA A 16 1.174 1.584 -8.771 1.00 0.00 N ATOM 189 CA ALA A 16 1.917 0.922 -9.836 1.00 0.00 C ATOM 190 C ALA A 16 3.414 1.178 -9.701 1.00 0.00 C ATOM 191 O ALA A 16 4.152 1.127 -10.685 1.00 0.00 O ATOM 192 CB ALA A 16 1.420 1.388 -11.196 1.00 0.00 C ATOM 0 H ALA A 16 0.948 2.561 -8.959 1.00 0.00 H new ATOM 0 HA ALA A 16 1.749 -0.151 -9.749 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.984 0.885 -11.981 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.362 1.148 -11.299 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.557 2.466 -11.284 1.00 0.00 H new ATOM 198 N GLU A 17 3.856 1.453 -8.478 1.00 0.00 N ATOM 199 CA GLU A 17 5.266 1.718 -8.217 1.00 0.00 C ATOM 200 C GLU A 17 5.848 0.677 -7.266 1.00 0.00 C ATOM 201 O GLU A 17 7.025 0.326 -7.357 1.00 0.00 O ATOM 202 CB GLU A 17 5.443 3.119 -7.628 1.00 0.00 C ATOM 203 CG GLU A 17 5.124 4.236 -8.607 1.00 0.00 C ATOM 204 CD GLU A 17 3.741 4.102 -9.214 1.00 0.00 C ATOM 205 OE1 GLU A 17 2.802 3.740 -8.475 1.00 0.00 O ATOM 206 OE2 GLU A 17 3.598 4.359 -10.428 1.00 0.00 O ATOM 0 H GLU A 17 3.258 1.498 -7.653 1.00 0.00 H new ATOM 0 HA GLU A 17 5.802 1.659 -9.164 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.801 3.220 -6.753 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.471 3.232 -7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.201 5.195 -8.095 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.868 4.239 -9.404 1.00 0.00 H new ATOM 213 N CYS A 18 5.017 0.188 -6.353 1.00 0.00 N ATOM 214 CA CYS A 18 5.447 -0.812 -5.383 1.00 0.00 C ATOM 215 C CYS A 18 4.495 -2.005 -5.372 1.00 0.00 C ATOM 216 O CYS A 18 4.925 -3.155 -5.300 1.00 0.00 O ATOM 217 CB CYS A 18 5.526 -0.197 -3.985 1.00 0.00 C ATOM 218 SG CYS A 18 3.950 0.492 -3.385 1.00 0.00 S ATOM 0 H CYS A 18 4.040 0.468 -6.264 1.00 0.00 H new ATOM 0 HA CYS A 18 6.437 -1.162 -5.675 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.868 -0.958 -3.284 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.277 0.593 -3.989 1.00 0.00 H new ATOM 0 HG CYS A 18 3.511 1.373 -4.234 1.00 0.00 H new ATOM 223 N GLY A 19 3.198 -1.721 -5.446 1.00 0.00 N ATOM 224 CA GLY A 19 2.206 -2.780 -5.443 1.00 0.00 C ATOM 225 C GLY A 19 1.336 -2.756 -4.202 1.00 0.00 C ATOM 226 O GLY A 19 1.022 -3.803 -3.635 1.00 0.00 O ATOM 0 H GLY A 19 2.817 -0.777 -5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.575 -2.685 -6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.709 -3.745 -5.512 1.00 0.00 H new ATOM 230 N LYS A 20 0.947 -1.559 -3.777 1.00 0.00 N ATOM 231 CA LYS A 20 0.109 -1.402 -2.594 1.00 0.00 C ATOM 232 C LYS A 20 -1.356 -1.232 -2.984 1.00 0.00 C ATOM 233 O LYS A 20 -1.669 -0.627 -4.009 1.00 0.00 O ATOM 234 CB LYS A 20 0.572 -0.197 -1.772 1.00 0.00 C ATOM 235 CG LYS A 20 0.143 -0.253 -0.316 1.00 0.00 C ATOM 236 CD LYS A 20 0.833 0.819 0.511 1.00 0.00 C ATOM 237 CE LYS A 20 0.452 0.721 1.980 1.00 0.00 C ATOM 238 NZ LYS A 20 0.598 2.028 2.679 1.00 0.00 N ATOM 0 H LYS A 20 1.199 -0.683 -4.234 1.00 0.00 H new ATOM 0 HA LYS A 20 0.204 -2.304 -1.990 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.659 -0.131 -1.820 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.178 0.713 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.938 -0.126 -0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.374 -1.236 0.095 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.914 0.721 0.407 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.564 1.804 0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.579 0.376 2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.079 -0.024 2.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.329 1.920 3.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.587 2.345 2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.019 2.733 2.229 1.00 0.00 H new ATOM 252 N ALA A 21 -2.249 -1.767 -2.159 1.00 0.00 N ATOM 253 CA ALA A 21 -3.681 -1.671 -2.416 1.00 0.00 C ATOM 254 C ALA A 21 -4.310 -0.544 -1.604 1.00 0.00 C ATOM 255 O ALA A 21 -4.000 -0.367 -0.426 1.00 0.00 O ATOM 256 CB ALA A 21 -4.363 -2.995 -2.103 1.00 0.00 C ATOM 0 H ALA A 21 -2.006 -2.272 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.821 -1.444 -3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.432 -2.909 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.941 -3.779 -2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.206 -3.246 -1.054 1.00 0.00 H new ATOM 262 N PHE A 22 -5.195 0.215 -2.241 1.00 0.00 N ATOM 263 CA PHE A 22 -5.866 1.327 -1.578 1.00 0.00 C ATOM 264 C PHE A 22 -7.359 1.326 -1.893 1.00 0.00 C ATOM 265 O PHE A 22 -7.795 0.757 -2.895 1.00 0.00 O ATOM 266 CB PHE A 22 -5.243 2.657 -2.008 1.00 0.00 C ATOM 267 CG PHE A 22 -3.924 2.941 -1.349 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.873 3.467 -0.068 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.734 2.682 -2.011 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.660 3.729 0.541 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.519 2.942 -1.406 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.482 3.468 -0.129 1.00 0.00 C ATOM 0 H PHE A 22 -5.464 0.080 -3.216 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.739 1.206 -0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.106 2.652 -3.089 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.937 3.466 -1.778 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.792 3.675 0.461 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.757 2.273 -3.010 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.634 4.138 1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.599 2.734 -1.931 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.533 3.674 0.344 1.00 0.00 H new ATOM 282 N THR A 23 -8.141 1.969 -1.031 1.00 0.00 N ATOM 283 CA THR A 23 -9.584 2.042 -1.215 1.00 0.00 C ATOM 284 C THR A 23 -10.006 3.419 -1.716 1.00 0.00 C ATOM 285 O THR A 23 -10.960 3.545 -2.483 1.00 0.00 O ATOM 286 CB THR A 23 -10.334 1.733 0.095 1.00 0.00 C ATOM 287 OG1 THR A 23 -11.735 1.587 -0.165 1.00 0.00 O ATOM 288 CG2 THR A 23 -10.115 2.838 1.117 1.00 0.00 C ATOM 0 H THR A 23 -7.798 2.447 -0.198 1.00 0.00 H new ATOM 0 HA THR A 23 -9.845 1.291 -1.961 1.00 0.00 H new ATOM 0 HB THR A 23 -9.942 0.801 0.501 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.204 1.389 0.672 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.654 2.598 2.034 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.051 2.927 1.335 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.483 3.782 0.716 1.00 0.00 H new ATOM 296 N ILE A 24 -9.288 4.448 -1.278 1.00 0.00 N ATOM 297 CA ILE A 24 -9.588 5.815 -1.684 1.00 0.00 C ATOM 298 C ILE A 24 -8.610 6.299 -2.749 1.00 0.00 C ATOM 299 O ILE A 24 -7.437 5.927 -2.744 1.00 0.00 O ATOM 300 CB ILE A 24 -9.543 6.781 -0.485 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.354 6.217 0.683 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.067 8.151 -0.889 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.326 7.092 1.917 1.00 0.00 C ATOM 0 H ILE A 24 -8.495 4.361 -0.642 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.597 5.808 -2.097 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.507 6.890 -0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.388 6.084 0.366 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.969 5.230 0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.029 8.823 -0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.451 8.554 -1.693 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.097 8.060 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.922 6.630 2.704 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.297 7.205 2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.739 8.072 1.678 1.00 0.00 H new ATOM 315 N ARG A 25 -9.101 7.132 -3.660 1.00 0.00 N ATOM 316 CA ARG A 25 -8.270 7.668 -4.732 1.00 0.00 C ATOM 317 C ARG A 25 -7.192 8.592 -4.174 1.00 0.00 C ATOM 318 O ARG A 25 -6.089 8.675 -4.715 1.00 0.00 O ATOM 319 CB ARG A 25 -9.132 8.426 -5.744 1.00 0.00 C ATOM 320 CG ARG A 25 -8.326 9.130 -6.823 1.00 0.00 C ATOM 321 CD ARG A 25 -9.228 9.877 -7.793 1.00 0.00 C ATOM 322 NE ARG A 25 -9.654 11.169 -7.261 1.00 0.00 N ATOM 323 CZ ARG A 25 -8.898 12.260 -7.286 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.683 12.216 -7.816 1.00 0.00 N ATOM 325 NH2 ARG A 25 -9.356 13.398 -6.782 1.00 0.00 N ATOM 0 H ARG A 25 -10.070 7.451 -3.678 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.784 6.831 -5.233 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.823 7.727 -6.216 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.736 9.163 -5.214 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.629 9.829 -6.361 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.729 8.399 -7.369 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.700 10.029 -8.735 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.105 9.269 -8.014 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.584 11.237 -6.847 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.328 11.343 -8.205 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.104 13.055 -7.834 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.290 13.436 -6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.774 14.235 -6.802 1.00 0.00 H new ATOM 339 N SER A 26 -7.518 9.286 -3.088 1.00 0.00 N ATOM 340 CA SER A 26 -6.580 10.208 -2.459 1.00 0.00 C ATOM 341 C SER A 26 -5.520 9.447 -1.667 1.00 0.00 C ATOM 342 O SER A 26 -4.323 9.675 -1.834 1.00 0.00 O ATOM 343 CB SER A 26 -7.323 11.176 -1.537 1.00 0.00 C ATOM 344 OG SER A 26 -7.770 10.521 -0.362 1.00 0.00 O ATOM 0 H SER A 26 -8.425 9.227 -2.625 1.00 0.00 H new ATOM 0 HA SER A 26 -6.084 10.776 -3.246 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.666 12.003 -1.268 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.175 11.604 -2.065 1.00 0.00 H new ATOM 0 HG SER A 26 -8.240 11.162 0.211 1.00 0.00 H new ATOM 350 N ASN A 27 -5.971 8.542 -0.804 1.00 0.00 N ATOM 351 CA ASN A 27 -5.062 7.748 0.014 1.00 0.00 C ATOM 352 C ASN A 27 -3.861 7.281 -0.802 1.00 0.00 C ATOM 353 O ASN A 27 -2.768 7.094 -0.267 1.00 0.00 O ATOM 354 CB ASN A 27 -5.795 6.540 0.601 1.00 0.00 C ATOM 355 CG ASN A 27 -5.068 5.944 1.791 1.00 0.00 C ATOM 356 OD1 ASN A 27 -3.869 6.155 1.968 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.794 5.195 2.613 1.00 0.00 N ATOM 0 H ASN A 27 -6.960 8.341 -0.653 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.702 8.378 0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.798 6.840 0.904 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.909 5.778 -0.170 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.360 4.767 3.431 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.786 5.047 2.426 1.00 0.00 H new ATOM 364 N LEU A 28 -4.072 7.095 -2.101 1.00 0.00 N ATOM 365 CA LEU A 28 -3.007 6.651 -2.993 1.00 0.00 C ATOM 366 C LEU A 28 -2.155 7.830 -3.453 1.00 0.00 C ATOM 367 O LEU A 28 -0.927 7.743 -3.491 1.00 0.00 O ATOM 368 CB LEU A 28 -3.598 5.930 -4.206 1.00 0.00 C ATOM 369 CG LEU A 28 -2.658 5.738 -5.397 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.703 4.582 -5.143 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.455 5.505 -6.672 1.00 0.00 C ATOM 0 H LEU A 28 -4.971 7.245 -2.559 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.370 5.959 -2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.950 4.950 -3.885 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.472 6.487 -4.544 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.069 6.647 -5.521 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.042 4.461 -6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.108 4.790 -4.254 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.273 3.665 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.770 5.370 -7.509 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.070 4.612 -6.559 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.096 6.365 -6.862 1.00 0.00 H new ATOM 383 N ILE A 29 -2.815 8.930 -3.800 1.00 0.00 N ATOM 384 CA ILE A 29 -2.117 10.126 -4.255 1.00 0.00 C ATOM 385 C ILE A 29 -1.086 10.585 -3.229 1.00 0.00 C ATOM 386 O ILE A 29 0.013 11.009 -3.584 1.00 0.00 O ATOM 387 CB ILE A 29 -3.100 11.280 -4.530 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.012 10.932 -5.707 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.340 12.569 -4.804 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.095 11.959 -5.957 1.00 0.00 C ATOM 0 H ILE A 29 -3.831 9.018 -3.775 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.610 9.862 -5.183 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.720 11.428 -3.646 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.406 10.828 -6.607 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.477 9.964 -5.522 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.048 13.375 -4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.729 12.822 -3.938 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.698 12.435 -5.674 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.703 11.647 -6.806 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.725 12.046 -5.072 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.638 12.924 -6.174 1.00 0.00 H new ATOM 402 N LYS A 30 -1.448 10.494 -1.954 1.00 0.00 N ATOM 403 CA LYS A 30 -0.554 10.897 -0.874 1.00 0.00 C ATOM 404 C LYS A 30 0.667 9.985 -0.811 1.00 0.00 C ATOM 405 O LYS A 30 1.780 10.439 -0.545 1.00 0.00 O ATOM 406 CB LYS A 30 -1.294 10.869 0.465 1.00 0.00 C ATOM 407 CG LYS A 30 -0.391 11.100 1.664 1.00 0.00 C ATOM 408 CD LYS A 30 -1.196 11.352 2.928 1.00 0.00 C ATOM 409 CE LYS A 30 -1.582 12.817 3.060 1.00 0.00 C ATOM 410 NZ LYS A 30 -2.694 13.012 4.030 1.00 0.00 N ATOM 0 H LYS A 30 -2.354 10.145 -1.643 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.217 11.914 -1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.074 11.631 0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.791 9.905 0.576 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.253 10.232 1.808 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.261 11.952 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.096 10.737 2.916 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.614 11.048 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.715 13.394 3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.879 13.204 2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.928 14.024 4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.530 12.482 3.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.402 12.666 4.967 1.00 0.00 H new ATOM 424 N HIS A 31 0.452 8.697 -1.058 1.00 0.00 N ATOM 425 CA HIS A 31 1.536 7.722 -1.031 1.00 0.00 C ATOM 426 C HIS A 31 2.632 8.100 -2.022 1.00 0.00 C ATOM 427 O HIS A 31 3.815 8.101 -1.683 1.00 0.00 O ATOM 428 CB HIS A 31 1.003 6.325 -1.352 1.00 0.00 C ATOM 429 CG HIS A 31 2.080 5.306 -1.561 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.839 4.792 -0.531 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.522 4.704 -2.690 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.703 3.919 -1.018 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.531 3.847 -2.326 1.00 0.00 N ATOM 0 H HIS A 31 -0.463 8.304 -1.279 1.00 0.00 H new ATOM 0 HA HIS A 31 1.962 7.719 -0.028 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.356 5.996 -0.539 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.386 6.378 -2.249 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.150 4.867 -3.691 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.427 3.359 -0.444 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.062 3.252 -2.962 1.00 0.00 H new ATOM 441 N GLN A 32 2.230 8.421 -3.248 1.00 0.00 N ATOM 442 CA GLN A 32 3.179 8.800 -4.288 1.00 0.00 C ATOM 443 C GLN A 32 4.297 9.665 -3.716 1.00 0.00 C ATOM 444 O GLN A 32 5.405 9.699 -4.251 1.00 0.00 O ATOM 445 CB GLN A 32 2.462 9.549 -5.413 1.00 0.00 C ATOM 446 CG GLN A 32 1.410 8.715 -6.125 1.00 0.00 C ATOM 447 CD GLN A 32 1.973 7.951 -7.307 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.400 8.543 -8.298 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.975 6.626 -7.209 1.00 0.00 N ATOM 0 H GLN A 32 1.254 8.426 -3.545 1.00 0.00 H new ATOM 0 HA GLN A 32 3.621 7.889 -4.692 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.989 10.440 -5.001 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.200 9.887 -6.141 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.970 8.011 -5.418 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.606 9.366 -6.468 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.611 6.176 -6.369 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.340 6.059 -7.974 1.00 0.00 H new ATOM 458 N LYS A 33 3.998 10.364 -2.627 1.00 0.00 N ATOM 459 CA LYS A 33 4.978 11.230 -1.980 1.00 0.00 C ATOM 460 C LYS A 33 6.232 10.447 -1.605 1.00 0.00 C ATOM 461 O LYS A 33 7.343 10.821 -1.981 1.00 0.00 O ATOM 462 CB LYS A 33 4.373 11.875 -0.731 1.00 0.00 C ATOM 463 CG LYS A 33 3.409 13.007 -1.037 1.00 0.00 C ATOM 464 CD LYS A 33 3.228 13.925 0.161 1.00 0.00 C ATOM 465 CE LYS A 33 4.280 15.023 0.186 1.00 0.00 C ATOM 466 NZ LYS A 33 4.299 15.744 1.489 1.00 0.00 N ATOM 0 H LYS A 33 3.085 10.348 -2.173 1.00 0.00 H new ATOM 0 HA LYS A 33 5.257 12.012 -2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.852 11.111 -0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.178 12.255 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.780 13.583 -1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.443 12.595 -1.330 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.234 14.372 0.131 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.287 13.342 1.080 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.262 14.589 -0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.084 15.732 -0.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.029 16.484 1.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.370 16.179 1.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.511 15.072 2.254 1.00 0.00 H new ATOM 480 N ILE A 34 6.046 9.360 -0.864 1.00 0.00 N ATOM 481 CA ILE A 34 7.163 8.524 -0.441 1.00 0.00 C ATOM 482 C ILE A 34 7.912 7.959 -1.643 1.00 0.00 C ATOM 483 O ILE A 34 9.047 7.497 -1.519 1.00 0.00 O ATOM 484 CB ILE A 34 6.689 7.360 0.448 1.00 0.00 C ATOM 485 CG1 ILE A 34 5.982 6.298 -0.398 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.767 7.872 1.544 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.914 5.234 -0.934 1.00 0.00 C ATOM 0 H ILE A 34 5.133 9.038 -0.544 1.00 0.00 H new ATOM 0 HA ILE A 34 7.834 9.161 0.136 1.00 0.00 H new ATOM 0 HB ILE A 34 7.560 6.903 0.917 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.208 5.822 0.204 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.481 6.786 -1.234 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.440 7.037 2.164 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.301 8.595 2.161 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.898 8.351 1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.345 4.515 -1.524 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.674 5.699 -1.563 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.396 4.720 -0.102 1.00 0.00 H new ATOM 499 N HIS A 35 7.271 8.002 -2.807 1.00 0.00 N ATOM 500 CA HIS A 35 7.879 7.496 -4.033 1.00 0.00 C ATOM 501 C HIS A 35 8.652 8.598 -4.751 1.00 0.00 C ATOM 502 O HIS A 35 9.041 8.445 -5.909 1.00 0.00 O ATOM 503 CB HIS A 35 6.806 6.923 -4.959 1.00 0.00 C ATOM 504 CG HIS A 35 6.525 5.471 -4.724 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.518 4.536 -4.521 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.355 4.794 -4.659 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.970 3.347 -4.342 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.658 3.476 -4.421 1.00 0.00 N ATOM 0 H HIS A 35 6.332 8.382 -2.927 1.00 0.00 H new ATOM 0 HA HIS A 35 8.577 6.704 -3.764 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.884 7.489 -4.827 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.119 7.061 -5.994 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.519 4.732 -4.511 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.366 5.213 -4.773 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.504 2.426 -4.162 1.00 0.00 H new ATOM 516 N THR A 36 8.870 9.711 -4.056 1.00 0.00 N ATOM 517 CA THR A 36 9.594 10.839 -4.628 1.00 0.00 C ATOM 518 C THR A 36 10.947 11.024 -3.950 1.00 0.00 C ATOM 519 O THR A 36 11.964 11.224 -4.615 1.00 0.00 O ATOM 520 CB THR A 36 8.787 12.145 -4.503 1.00 0.00 C ATOM 521 OG1 THR A 36 7.454 11.946 -4.985 1.00 0.00 O ATOM 522 CG2 THR A 36 9.452 13.268 -5.286 1.00 0.00 C ATOM 0 H THR A 36 8.555 9.855 -3.096 1.00 0.00 H new ATOM 0 HA THR A 36 9.747 10.615 -5.684 1.00 0.00 H new ATOM 0 HB THR A 36 8.754 12.426 -3.450 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.950 11.408 -4.339 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.865 14.180 -5.183 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.456 13.437 -4.898 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.512 12.992 -6.339 1.00 0.00 H new