USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -43:sc= 0.815 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -161:sc=-0.00801 (180deg=-0.102) USER MOD Single : A 36 ASN : amide:sc= -1.3 K(o=-1.3,f=-8.2!) USER MOD Single : A 42 ASN : amide:sc= -0.27 X(o=-0.27,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.884 20.939 -11.874 1.00 0.00 N ATOM 144 CA GLY A 11 -5.480 20.262 -13.093 1.00 0.00 C ATOM 145 C GLY A 11 -3.974 20.123 -13.207 1.00 0.00 C ATOM 146 O GLY A 11 -3.476 19.319 -13.996 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.937 19.273 -13.124 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.857 20.814 -13.954 1.00 0.00 H new ATOM 150 N TYR A 12 -3.248 20.909 -12.420 1.00 0.00 N ATOM 151 CA TYR A 12 -1.791 20.874 -12.440 1.00 0.00 C ATOM 152 C TYR A 12 -1.272 19.527 -11.944 1.00 0.00 C ATOM 153 O TYR A 12 -1.979 18.791 -11.256 1.00 0.00 O ATOM 154 CB TYR A 12 -1.220 22.001 -11.578 1.00 0.00 C ATOM 155 CG TYR A 12 -1.296 23.362 -12.233 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.518 23.907 -12.608 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.146 24.102 -12.479 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.593 25.149 -13.208 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.211 25.346 -13.077 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.436 25.865 -13.440 1.00 0.00 C ATOM 161 OH TYR A 12 -1.505 27.103 -14.037 1.00 0.00 O ATOM 0 H TYR A 12 -3.645 21.578 -11.760 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.464 21.013 -13.470 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.759 22.032 -10.631 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.179 21.777 -11.345 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.425 23.350 -12.427 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.815 23.698 -12.198 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.551 25.557 -13.494 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.693 25.909 -13.259 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.602 27.473 -14.127 1.00 0.00 H new ATOM 171 N PHE A 13 -0.030 19.212 -12.298 1.00 0.00 N ATOM 172 CA PHE A 13 0.585 17.955 -11.891 1.00 0.00 C ATOM 173 C PHE A 13 2.075 18.142 -11.618 1.00 0.00 C ATOM 174 O PHE A 13 2.747 18.964 -12.241 1.00 0.00 O ATOM 175 CB PHE A 13 0.382 16.890 -12.970 1.00 0.00 C ATOM 176 CG PHE A 13 1.497 16.835 -13.976 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.682 17.869 -14.880 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.359 15.752 -14.017 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.706 17.821 -15.807 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.385 15.699 -14.941 1.00 0.00 C ATOM 181 CZ PHE A 13 3.559 16.735 -15.837 1.00 0.00 C ATOM 0 H PHE A 13 0.570 19.810 -12.866 1.00 0.00 H new ATOM 0 HA PHE A 13 0.103 17.625 -10.970 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.285 15.915 -12.493 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.556 17.085 -13.490 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.019 18.721 -14.860 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.228 14.939 -13.318 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.839 18.632 -16.508 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.050 14.848 -14.962 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.360 16.696 -16.560 1.00 0.00 H new ATOM 191 N PRO A 14 2.604 17.361 -10.664 1.00 0.00 N ATOM 192 CA PRO A 14 4.019 17.421 -10.287 1.00 0.00 C ATOM 193 C PRO A 14 4.934 16.876 -11.378 1.00 0.00 C ATOM 194 O PRO A 14 4.607 15.891 -12.041 1.00 0.00 O ATOM 195 CB PRO A 14 4.091 16.539 -9.038 1.00 0.00 C ATOM 196 CG PRO A 14 2.947 15.595 -9.175 1.00 0.00 C ATOM 197 CD PRO A 14 1.861 16.359 -9.881 1.00 0.00 C ATOM 0 HA PRO A 14 4.354 18.445 -10.122 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.040 16.006 -8.984 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.007 17.133 -8.128 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.236 14.712 -9.745 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.608 15.248 -8.199 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.264 15.710 -10.522 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.175 16.828 -9.175 1.00 0.00 H new ATOM 205 N CYS A 15 6.081 17.521 -11.559 1.00 0.00 N ATOM 206 CA CYS A 15 7.045 17.101 -12.569 1.00 0.00 C ATOM 207 C CYS A 15 7.484 15.658 -12.336 1.00 0.00 C ATOM 208 O CYS A 15 6.989 14.986 -11.432 1.00 0.00 O ATOM 209 CB CYS A 15 8.264 18.025 -12.557 1.00 0.00 C ATOM 210 SG CYS A 15 8.402 19.093 -14.026 1.00 0.00 S ATOM 0 H CYS A 15 6.366 18.338 -11.019 1.00 0.00 H new ATOM 0 HA CYS A 15 6.561 17.162 -13.544 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.222 18.653 -11.667 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.166 17.418 -12.476 1.00 0.00 H new ATOM 215 N GLY A 16 8.417 15.189 -13.159 1.00 0.00 N ATOM 216 CA GLY A 16 8.907 13.829 -13.026 1.00 0.00 C ATOM 217 C GLY A 16 9.352 13.509 -11.613 1.00 0.00 C ATOM 218 O GLY A 16 8.753 12.670 -10.942 1.00 0.00 O ATOM 0 H GLY A 16 8.842 15.726 -13.915 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.123 13.133 -13.323 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.743 13.679 -13.710 1.00 0.00 H new ATOM 222 N ASN A 17 10.407 14.178 -11.160 1.00 0.00 N ATOM 223 CA ASN A 17 10.934 13.958 -9.818 1.00 0.00 C ATOM 224 C ASN A 17 11.225 15.285 -9.124 1.00 0.00 C ATOM 225 O ASN A 17 11.802 15.316 -8.036 1.00 0.00 O ATOM 226 CB ASN A 17 12.207 13.112 -9.879 1.00 0.00 C ATOM 227 CG ASN A 17 12.087 11.829 -9.078 1.00 0.00 C ATOM 228 OD1 ASN A 17 11.590 10.818 -9.575 1.00 0.00 O ATOM 229 ND2 ASN A 17 12.544 11.866 -7.832 1.00 0.00 N ATOM 0 H ASN A 17 10.914 14.877 -11.703 1.00 0.00 H new ATOM 0 HA ASN A 17 10.179 13.424 -9.241 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.429 12.869 -10.918 1.00 0.00 H new ATOM 0 HB3 ASN A 17 13.047 13.696 -9.502 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.491 11.034 -7.244 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.948 12.727 -7.462 1.00 0.00 H new ATOM 236 N LEU A 18 10.821 16.380 -9.759 1.00 0.00 N ATOM 237 CA LEU A 18 11.038 17.711 -9.203 1.00 0.00 C ATOM 238 C LEU A 18 9.850 18.144 -8.349 1.00 0.00 C ATOM 239 O LEU A 18 8.862 17.419 -8.225 1.00 0.00 O ATOM 240 CB LEU A 18 11.269 18.723 -10.326 1.00 0.00 C ATOM 241 CG LEU A 18 12.720 18.912 -10.771 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.791 19.829 -11.982 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.559 19.467 -9.629 1.00 0.00 C ATOM 0 H LEU A 18 10.341 16.372 -10.659 1.00 0.00 H new ATOM 0 HA LEU A 18 11.924 17.673 -8.569 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.682 18.416 -11.191 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.880 19.689 -10.003 1.00 0.00 H new ATOM 0 HG LEU A 18 13.124 17.940 -11.053 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.831 19.952 -12.285 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.223 19.392 -12.803 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.370 20.801 -11.727 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.589 19.595 -9.963 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.156 20.430 -9.316 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.534 18.773 -8.789 1.00 0.00 H new ATOM 255 N THR A 19 9.951 19.333 -7.763 1.00 0.00 N ATOM 256 CA THR A 19 8.886 19.864 -6.922 1.00 0.00 C ATOM 257 C THR A 19 8.095 20.943 -7.652 1.00 0.00 C ATOM 258 O THR A 19 7.421 21.763 -7.028 1.00 0.00 O ATOM 259 CB THR A 19 9.444 20.450 -5.611 1.00 0.00 C ATOM 260 OG1 THR A 19 8.368 20.791 -4.730 1.00 0.00 O ATOM 261 CG2 THR A 19 10.291 21.683 -5.887 1.00 0.00 C ATOM 0 H THR A 19 10.760 19.947 -7.856 1.00 0.00 H new ATOM 0 HA THR A 19 8.225 19.030 -6.686 1.00 0.00 H new ATOM 0 HB THR A 19 10.073 19.695 -5.140 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.658 21.237 -5.238 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.674 22.079 -4.947 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.126 21.414 -6.534 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.681 22.441 -6.378 1.00 0.00 H new ATOM 269 N LYS A 20 8.182 20.939 -8.978 1.00 0.00 N ATOM 270 CA LYS A 20 7.474 21.917 -9.795 1.00 0.00 C ATOM 271 C LYS A 20 6.199 21.317 -10.379 1.00 0.00 C ATOM 272 O LYS A 20 6.142 20.123 -10.676 1.00 0.00 O ATOM 273 CB LYS A 20 8.377 22.420 -10.923 1.00 0.00 C ATOM 274 CG LYS A 20 7.641 23.229 -11.977 1.00 0.00 C ATOM 275 CD LYS A 20 8.595 23.789 -13.018 1.00 0.00 C ATOM 276 CE LYS A 20 7.867 24.658 -14.032 1.00 0.00 C ATOM 277 NZ LYS A 20 8.103 26.108 -13.791 1.00 0.00 N ATOM 0 H LYS A 20 8.737 20.268 -9.510 1.00 0.00 H new ATOM 0 HA LYS A 20 7.200 22.757 -9.156 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.171 23.033 -10.496 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.856 21.566 -11.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.897 22.600 -12.465 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.102 24.047 -11.498 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.370 24.376 -12.525 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.095 22.969 -13.533 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.199 24.398 -15.037 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.798 24.452 -13.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.590 26.666 -14.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.763 26.362 -12.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.121 26.310 -13.860 1.00 0.00 H new ATOM 291 N CYS A 21 5.178 22.152 -10.543 1.00 0.00 N ATOM 292 CA CYS A 21 3.905 21.704 -11.093 1.00 0.00 C ATOM 293 C CYS A 21 3.583 22.442 -12.389 1.00 0.00 C ATOM 294 O CYS A 21 3.709 23.664 -12.469 1.00 0.00 O ATOM 295 CB CYS A 21 2.782 21.922 -10.077 1.00 0.00 C ATOM 296 SG CYS A 21 2.503 20.509 -8.961 1.00 0.00 S ATOM 0 H CYS A 21 5.208 23.143 -10.303 1.00 0.00 H new ATOM 0 HA CYS A 21 3.987 20.639 -11.312 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.014 22.803 -9.479 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.858 22.135 -10.614 1.00 0.00 H new ATOM 0 HG CYS A 21 1.536 20.790 -8.138 1.00 0.00 H new ATOM 301 N LEU A 22 3.166 21.690 -13.403 1.00 0.00 N ATOM 302 CA LEU A 22 2.825 22.272 -14.697 1.00 0.00 C ATOM 303 C LEU A 22 1.317 22.450 -14.833 1.00 0.00 C ATOM 304 O LEU A 22 0.525 21.784 -14.165 1.00 0.00 O ATOM 305 CB LEU A 22 3.350 21.388 -15.829 1.00 0.00 C ATOM 306 CG LEU A 22 4.845 21.502 -16.132 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.495 20.127 -16.139 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.067 22.206 -17.463 1.00 0.00 C ATOM 0 H LEU A 22 3.056 20.677 -13.354 1.00 0.00 H new ATOM 0 HA LEU A 22 3.295 23.253 -14.762 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.127 20.349 -15.585 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.796 21.628 -16.737 1.00 0.00 H new ATOM 0 HG LEU A 22 5.311 22.097 -15.347 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.558 20.228 -16.356 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.367 19.659 -15.163 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.026 19.507 -16.903 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.136 22.278 -17.662 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.587 21.638 -18.260 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.637 23.207 -17.421 1.00 0.00 H new ATOM 320 N PRO A 23 0.907 23.369 -15.720 1.00 0.00 N ATOM 321 CA PRO A 23 -0.510 23.654 -15.967 1.00 0.00 C ATOM 322 C PRO A 23 -1.216 22.507 -16.682 1.00 0.00 C ATOM 323 O PRO A 23 -0.582 21.533 -17.089 1.00 0.00 O ATOM 324 CB PRO A 23 -0.471 24.897 -16.860 1.00 0.00 C ATOM 325 CG PRO A 23 0.855 24.835 -17.538 1.00 0.00 C ATOM 326 CD PRO A 23 1.795 24.199 -16.551 1.00 0.00 C ATOM 0 HA PRO A 23 -1.065 23.795 -15.040 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.286 24.890 -17.583 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.573 25.810 -16.273 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.797 24.249 -18.455 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.198 25.831 -17.817 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.556 23.598 -17.050 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.319 24.947 -15.956 1.00 0.00 H new ATOM 334 N ARG A 24 -2.531 22.629 -16.831 1.00 0.00 N ATOM 335 CA ARG A 24 -3.323 21.601 -17.495 1.00 0.00 C ATOM 336 C ARG A 24 -3.108 21.641 -19.006 1.00 0.00 C ATOM 337 O ARG A 24 -3.288 20.637 -19.695 1.00 0.00 O ATOM 338 CB ARG A 24 -4.808 21.785 -17.176 1.00 0.00 C ATOM 339 CG ARG A 24 -5.387 23.088 -17.701 1.00 0.00 C ATOM 340 CD ARG A 24 -6.081 22.890 -19.039 1.00 0.00 C ATOM 341 NE ARG A 24 -7.311 22.113 -18.908 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.002 21.650 -19.944 1.00 0.00 C ATOM 343 NH1 ARG A 24 -7.585 21.883 -21.181 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.112 20.951 -19.744 1.00 0.00 N ATOM 0 H ARG A 24 -3.070 23.429 -16.501 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.996 20.630 -17.124 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.368 20.952 -17.600 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.946 21.745 -16.096 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.097 23.490 -16.978 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.590 23.824 -17.808 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.311 23.862 -19.475 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.404 22.384 -19.727 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.658 21.915 -17.970 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.732 22.419 -21.339 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.118 21.526 -21.974 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.436 20.769 -18.794 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.642 20.596 -20.540 1.00 0.00 H new ATOM 358 N ALA A 25 -2.724 22.808 -19.513 1.00 0.00 N ATOM 359 CA ALA A 25 -2.483 22.978 -20.940 1.00 0.00 C ATOM 360 C ALA A 25 -1.277 22.164 -21.395 1.00 0.00 C ATOM 361 O ALA A 25 -1.059 21.973 -22.591 1.00 0.00 O ATOM 362 CB ALA A 25 -2.283 24.450 -21.269 1.00 0.00 C ATOM 0 H ALA A 25 -2.573 23.649 -18.956 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.358 22.612 -21.477 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.104 24.563 -22.338 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.176 25.010 -20.990 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.426 24.833 -20.715 1.00 0.00 H new ATOM 368 N PHE A 26 -0.495 21.686 -20.432 1.00 0.00 N ATOM 369 CA PHE A 26 0.691 20.894 -20.734 1.00 0.00 C ATOM 370 C PHE A 26 0.341 19.711 -21.632 1.00 0.00 C ATOM 371 O PHE A 26 1.193 19.190 -22.353 1.00 0.00 O ATOM 372 CB PHE A 26 1.339 20.393 -19.442 1.00 0.00 C ATOM 373 CG PHE A 26 0.727 19.126 -18.916 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.616 19.078 -18.578 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.494 17.983 -18.761 1.00 0.00 C ATOM 376 CE1 PHE A 26 -1.182 17.913 -18.095 1.00 0.00 C ATOM 377 CE2 PHE A 26 0.933 16.815 -18.278 1.00 0.00 C ATOM 378 CZ PHE A 26 -0.406 16.781 -17.944 1.00 0.00 C ATOM 0 H PHE A 26 -0.662 21.834 -19.437 1.00 0.00 H new ATOM 0 HA PHE A 26 1.398 21.533 -21.263 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.402 20.228 -19.619 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.259 21.169 -18.681 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.227 19.961 -18.693 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.542 18.004 -19.020 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.230 17.888 -17.836 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.542 15.930 -18.162 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.846 15.870 -17.565 1.00 0.00 H new ATOM 388 N HIS A 27 -0.919 19.291 -21.582 1.00 0.00 N ATOM 389 CA HIS A 27 -1.384 18.169 -22.391 1.00 0.00 C ATOM 390 C HIS A 27 -1.119 18.421 -23.872 1.00 0.00 C ATOM 391 O HIS A 27 -1.850 19.165 -24.526 1.00 0.00 O ATOM 392 CB HIS A 27 -2.876 17.930 -22.161 1.00 0.00 C ATOM 393 CG HIS A 27 -3.489 16.979 -23.141 1.00 0.00 C ATOM 394 ND1 HIS A 27 -4.640 17.262 -23.846 1.00 0.00 N ATOM 395 CD2 HIS A 27 -3.103 15.743 -23.535 1.00 0.00 C ATOM 396 CE1 HIS A 27 -4.937 16.240 -24.629 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.020 15.305 -24.460 1.00 0.00 N ATOM 0 H HIS A 27 -1.636 19.710 -20.990 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.831 17.280 -22.087 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.022 17.543 -21.152 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.401 18.884 -22.216 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.236 15.202 -23.187 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.786 16.180 -25.294 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.996 14.404 -24.938 1.00 0.00 H new ATOM 405 N CYS A 28 -0.070 17.796 -24.396 1.00 0.00 N ATOM 406 CA CYS A 28 0.292 17.952 -25.799 1.00 0.00 C ATOM 407 C CYS A 28 0.579 19.415 -26.127 1.00 0.00 C ATOM 408 O CYS A 28 -0.339 20.199 -26.369 1.00 0.00 O ATOM 409 CB CYS A 28 -0.828 17.426 -26.698 1.00 0.00 C ATOM 410 SG CYS A 28 -0.728 15.640 -27.043 1.00 0.00 S ATOM 0 H CYS A 28 0.545 17.176 -23.869 1.00 0.00 H new ATOM 0 HA CYS A 28 1.197 17.373 -25.982 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.788 17.641 -26.228 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.807 17.969 -27.643 1.00 0.00 H new ATOM 415 N ASP A 29 1.857 19.774 -26.133 1.00 0.00 N ATOM 416 CA ASP A 29 2.266 21.142 -26.432 1.00 0.00 C ATOM 417 C ASP A 29 3.170 21.183 -27.661 1.00 0.00 C ATOM 418 O ASP A 29 3.005 22.030 -28.538 1.00 0.00 O ATOM 419 CB ASP A 29 2.988 21.756 -25.232 1.00 0.00 C ATOM 420 CG ASP A 29 2.331 21.395 -23.914 1.00 0.00 C ATOM 421 OD1 ASP A 29 1.087 21.288 -23.882 1.00 0.00 O ATOM 422 OD2 ASP A 29 3.060 21.220 -22.916 1.00 0.00 O ATOM 0 H ASP A 29 2.629 19.137 -25.934 1.00 0.00 H new ATOM 0 HA ASP A 29 1.369 21.725 -26.643 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.024 21.417 -25.223 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.008 22.840 -25.340 1.00 0.00 H new ATOM 427 N GLY A 30 4.127 20.262 -27.716 1.00 0.00 N ATOM 428 CA GLY A 30 5.043 20.210 -28.840 1.00 0.00 C ATOM 429 C GLY A 30 6.488 20.063 -28.404 1.00 0.00 C ATOM 430 O GLY A 30 7.343 19.654 -29.189 1.00 0.00 O ATOM 0 H GLY A 30 4.284 19.551 -27.002 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.774 19.374 -29.485 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.936 21.118 -29.434 1.00 0.00 H new ATOM 434 N LYS A 31 6.762 20.398 -27.148 1.00 0.00 N ATOM 435 CA LYS A 31 8.113 20.301 -26.607 1.00 0.00 C ATOM 436 C LYS A 31 8.080 20.000 -25.112 1.00 0.00 C ATOM 437 O LYS A 31 7.011 19.817 -24.529 1.00 0.00 O ATOM 438 CB LYS A 31 8.880 21.601 -26.860 1.00 0.00 C ATOM 439 CG LYS A 31 8.203 22.830 -26.278 1.00 0.00 C ATOM 440 CD LYS A 31 8.882 24.110 -26.734 1.00 0.00 C ATOM 441 CE LYS A 31 9.416 24.909 -25.555 1.00 0.00 C ATOM 442 NZ LYS A 31 8.319 25.396 -24.673 1.00 0.00 N ATOM 0 H LYS A 31 6.066 20.739 -26.485 1.00 0.00 H new ATOM 0 HA LYS A 31 8.623 19.481 -27.113 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.880 21.512 -26.435 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.002 21.738 -27.934 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.155 22.846 -26.579 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.221 22.775 -25.190 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.701 23.867 -27.411 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.174 24.718 -27.296 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.100 24.289 -24.976 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.991 25.759 -25.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.668 26.180 -24.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.525 25.727 -25.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.997 24.621 -24.059 1.00 0.00 H new ATOM 456 N ASP A 32 9.257 19.952 -24.497 1.00 0.00 N ATOM 457 CA ASP A 32 9.362 19.676 -23.069 1.00 0.00 C ATOM 458 C ASP A 32 9.011 20.913 -22.249 1.00 0.00 C ATOM 459 O ASP A 32 9.586 21.984 -22.445 1.00 0.00 O ATOM 460 CB ASP A 32 10.775 19.204 -22.723 1.00 0.00 C ATOM 461 CG ASP A 32 11.374 18.326 -23.804 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.962 18.877 -24.757 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.253 17.087 -23.697 1.00 0.00 O ATOM 0 H ASP A 32 10.151 20.101 -24.965 1.00 0.00 H new ATOM 0 HA ASP A 32 8.652 18.886 -22.823 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.416 20.071 -22.567 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.751 18.652 -21.783 1.00 0.00 H new ATOM 468 N ASP A 33 8.063 20.759 -21.332 1.00 0.00 N ATOM 469 CA ASP A 33 7.634 21.863 -20.482 1.00 0.00 C ATOM 470 C ASP A 33 8.153 21.687 -19.058 1.00 0.00 C ATOM 471 O ASP A 33 8.291 22.656 -18.311 1.00 0.00 O ATOM 472 CB ASP A 33 6.108 21.965 -20.472 1.00 0.00 C ATOM 473 CG ASP A 33 5.529 22.115 -21.865 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.706 21.189 -22.684 1.00 0.00 O ATOM 475 OD2 ASP A 33 4.899 23.158 -22.137 1.00 0.00 O ATOM 0 H ASP A 33 7.576 19.880 -21.158 1.00 0.00 H new ATOM 0 HA ASP A 33 8.049 22.784 -20.890 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.690 21.075 -20.002 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.808 22.818 -19.863 1.00 0.00 H new ATOM 480 N CYS A 34 8.439 20.443 -18.688 1.00 0.00 N ATOM 481 CA CYS A 34 8.942 20.138 -17.354 1.00 0.00 C ATOM 482 C CYS A 34 10.442 20.405 -17.264 1.00 0.00 C ATOM 483 O CYS A 34 10.875 21.365 -16.627 1.00 0.00 O ATOM 484 CB CYS A 34 8.650 18.679 -16.998 1.00 0.00 C ATOM 485 SG CYS A 34 9.412 18.128 -15.437 1.00 0.00 S ATOM 0 H CYS A 34 8.331 19.630 -19.294 1.00 0.00 H new ATOM 0 HA CYS A 34 8.432 20.788 -16.643 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.571 18.541 -16.932 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.004 18.041 -17.808 1.00 0.00 H new ATOM 490 N GLY A 35 11.230 19.548 -17.906 1.00 0.00 N ATOM 491 CA GLY A 35 12.672 19.708 -17.886 1.00 0.00 C ATOM 492 C GLY A 35 13.402 18.380 -17.859 1.00 0.00 C ATOM 493 O GLY A 35 14.537 18.280 -18.323 1.00 0.00 O ATOM 0 H GLY A 35 10.895 18.746 -18.440 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.984 20.273 -18.764 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.957 20.294 -17.012 1.00 0.00 H new ATOM 497 N ASN A 36 12.750 17.359 -17.314 1.00 0.00 N ATOM 498 CA ASN A 36 13.346 16.030 -17.227 1.00 0.00 C ATOM 499 C ASN A 36 12.773 15.105 -18.296 1.00 0.00 C ATOM 500 O ASN A 36 13.424 14.152 -18.721 1.00 0.00 O ATOM 501 CB ASN A 36 13.109 15.433 -15.838 1.00 0.00 C ATOM 502 CG ASN A 36 11.684 15.631 -15.359 1.00 0.00 C ATOM 503 OD1 ASN A 36 10.730 15.405 -16.103 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.535 16.058 -14.110 1.00 0.00 N ATOM 0 H ASN A 36 11.809 17.426 -16.926 1.00 0.00 H new ATOM 0 HA ASN A 36 14.418 16.128 -17.395 1.00 0.00 H new ATOM 0 HB2 ASN A 36 13.337 14.367 -15.860 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.796 15.892 -15.126 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.600 16.212 -13.732 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.355 16.232 -13.529 1.00 0.00 H new ATOM 511 N GLY A 37 11.548 15.395 -18.726 1.00 0.00 N ATOM 512 CA GLY A 37 10.908 14.581 -19.742 1.00 0.00 C ATOM 513 C GLY A 37 9.747 13.776 -19.193 1.00 0.00 C ATOM 514 O GLY A 37 9.476 12.668 -19.657 1.00 0.00 O ATOM 0 H GLY A 37 10.989 16.178 -18.389 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.552 15.224 -20.547 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.643 13.903 -20.176 1.00 0.00 H new ATOM 518 N ALA A 38 9.060 14.332 -18.200 1.00 0.00 N ATOM 519 CA ALA A 38 7.922 13.658 -17.587 1.00 0.00 C ATOM 520 C ALA A 38 6.605 14.201 -18.131 1.00 0.00 C ATOM 521 O ALA A 38 5.637 13.458 -18.294 1.00 0.00 O ATOM 522 CB ALA A 38 7.973 13.808 -16.074 1.00 0.00 C ATOM 0 H ALA A 38 9.272 15.247 -17.803 1.00 0.00 H new ATOM 0 HA ALA A 38 7.979 12.599 -17.838 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.117 13.300 -15.629 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.895 13.366 -15.695 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.944 14.866 -15.812 1.00 0.00 H new ATOM 528 N ASP A 39 6.575 15.500 -18.409 1.00 0.00 N ATOM 529 CA ASP A 39 5.376 16.142 -18.935 1.00 0.00 C ATOM 530 C ASP A 39 5.139 15.742 -20.388 1.00 0.00 C ATOM 531 O ASP A 39 4.007 15.764 -20.869 1.00 0.00 O ATOM 532 CB ASP A 39 5.496 17.663 -18.824 1.00 0.00 C ATOM 533 CG ASP A 39 6.426 18.248 -19.869 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.652 18.035 -19.759 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.928 18.917 -20.798 1.00 0.00 O ATOM 0 H ASP A 39 7.367 16.129 -18.279 1.00 0.00 H new ATOM 0 HA ASP A 39 4.524 15.809 -18.342 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.508 18.111 -18.929 1.00 0.00 H new ATOM 0 HB3 ASP A 39 5.860 17.924 -17.830 1.00 0.00 H new ATOM 540 N GLU A 40 6.214 15.380 -21.080 1.00 0.00 N ATOM 541 CA GLU A 40 6.121 14.977 -22.478 1.00 0.00 C ATOM 542 C GLU A 40 5.200 13.772 -22.638 1.00 0.00 C ATOM 543 O GLU A 40 4.617 13.560 -23.700 1.00 0.00 O ATOM 544 CB GLU A 40 7.510 14.648 -23.031 1.00 0.00 C ATOM 545 CG GLU A 40 8.400 15.867 -23.204 1.00 0.00 C ATOM 546 CD GLU A 40 8.014 16.706 -24.407 1.00 0.00 C ATOM 547 OE1 GLU A 40 6.877 17.221 -24.430 1.00 0.00 O ATOM 548 OE2 GLU A 40 8.849 16.847 -25.324 1.00 0.00 O ATOM 0 H GLU A 40 7.159 15.357 -20.696 1.00 0.00 H new ATOM 0 HA GLU A 40 5.701 15.810 -23.041 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.001 13.942 -22.361 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.400 14.149 -23.994 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.347 16.481 -22.305 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.436 15.544 -23.308 1.00 0.00 H new ATOM 555 N GLU A 41 5.075 12.985 -21.574 1.00 0.00 N ATOM 556 CA GLU A 41 4.226 11.799 -21.596 1.00 0.00 C ATOM 557 C GLU A 41 2.753 12.187 -21.690 1.00 0.00 C ATOM 558 O GLU A 41 2.420 13.348 -21.924 1.00 0.00 O ATOM 559 CB GLU A 41 4.463 10.951 -20.345 1.00 0.00 C ATOM 560 CG GLU A 41 5.933 10.750 -20.015 1.00 0.00 C ATOM 561 CD GLU A 41 6.744 10.301 -21.216 1.00 0.00 C ATOM 562 OE1 GLU A 41 7.076 11.158 -22.061 1.00 0.00 O ATOM 563 OE2 GLU A 41 7.046 9.093 -21.309 1.00 0.00 O ATOM 0 H GLU A 41 5.551 13.147 -20.686 1.00 0.00 H new ATOM 0 HA GLU A 41 4.487 11.213 -22.477 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.970 11.425 -19.496 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.994 9.977 -20.482 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.346 11.682 -19.630 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.025 10.009 -19.221 1.00 0.00 H new ATOM 570 N ASN A 42 1.876 11.205 -21.505 1.00 0.00 N ATOM 571 CA ASN A 42 0.439 11.443 -21.570 1.00 0.00 C ATOM 572 C ASN A 42 0.024 11.895 -22.967 1.00 0.00 C ATOM 573 O ASN A 42 -1.065 12.436 -23.158 1.00 0.00 O ATOM 574 CB ASN A 42 0.028 12.495 -20.538 1.00 0.00 C ATOM 575 CG ASN A 42 0.809 12.371 -19.244 1.00 0.00 C ATOM 576 OD1 ASN A 42 1.512 13.297 -18.839 1.00 0.00 O ATOM 577 ND2 ASN A 42 0.688 11.223 -18.587 1.00 0.00 N ATOM 0 H ASN A 42 2.135 10.238 -21.309 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.069 10.505 -21.346 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.180 13.490 -20.957 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -1.037 12.397 -20.327 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.189 11.082 -17.710 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.094 10.482 -18.960 1.00 0.00 H new ATOM 584 N CYS A 43 0.900 11.669 -23.940 1.00 0.00 N ATOM 585 CA CYS A 43 0.627 12.053 -25.320 1.00 0.00 C ATOM 586 C CYS A 43 1.410 11.177 -26.293 1.00 0.00 C ATOM 587 O CYS A 43 1.644 11.559 -27.439 1.00 0.00 O ATOM 588 CB CYS A 43 0.982 13.524 -25.542 1.00 0.00 C ATOM 589 SG CYS A 43 -0.419 14.668 -25.325 1.00 0.00 S ATOM 0 H CYS A 43 1.806 11.222 -23.798 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.438 11.911 -25.507 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.776 13.804 -24.850 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.381 13.642 -26.549 1.00 0.00 H new ATOM 594 N GLY A 44 1.813 9.998 -25.828 1.00 0.00 N ATOM 595 CA GLY A 44 2.565 9.086 -26.669 1.00 0.00 C ATOM 596 C GLY A 44 2.340 7.634 -26.296 1.00 0.00 C ATOM 597 O GLY A 44 1.535 6.967 -26.945 1.00 0.00 O ATOM 0 H GLY A 44 1.632 9.659 -24.883 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.281 9.239 -27.710 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.627 9.317 -26.591 1.00 0.00 H new