USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 -130:sc= -0.497 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.274 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.69 K(o=-7.8,f=-12!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -4.29! C(o=-9.4!,f=-7.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.18 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= -0.476 (180deg=-1.56!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.064) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.601 K(o=-0.6,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.682 -8.433 -7.734 1.00 0.00 N ATOM 125 CA PRO A 12 7.985 -8.200 -9.002 1.00 0.00 C ATOM 126 C PRO A 12 7.292 -6.842 -9.041 1.00 0.00 C ATOM 127 O PRO A 12 7.422 -6.095 -10.012 1.00 0.00 O ATOM 128 CB PRO A 12 6.952 -9.329 -9.053 1.00 0.00 C ATOM 129 CG PRO A 12 6.716 -9.690 -7.627 1.00 0.00 C ATOM 130 CD PRO A 12 8.027 -9.471 -6.922 1.00 0.00 C ATOM 0 HA PRO A 12 8.671 -8.194 -9.849 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.031 -9.002 -9.536 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.325 -10.181 -9.621 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.931 -9.071 -7.192 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.392 -10.727 -7.535 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.880 -9.143 -5.893 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.620 -10.385 -6.883 1.00 0.00 H new ATOM 138 N TYR A 13 6.555 -6.528 -7.981 1.00 0.00 N ATOM 139 CA TYR A 13 5.840 -5.261 -7.895 1.00 0.00 C ATOM 140 C TYR A 13 6.413 -4.385 -6.785 1.00 0.00 C ATOM 141 O TYR A 13 6.735 -4.871 -5.700 1.00 0.00 O ATOM 142 CB TYR A 13 4.351 -5.507 -7.648 1.00 0.00 C ATOM 143 CG TYR A 13 3.719 -6.451 -8.646 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.359 -6.013 -9.915 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.483 -7.781 -8.321 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.781 -6.871 -10.829 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.907 -8.647 -9.230 1.00 0.00 C ATOM 148 CZ TYR A 13 2.557 -8.188 -10.483 1.00 0.00 C ATOM 149 OH TYR A 13 1.983 -9.046 -11.392 1.00 0.00 O ATOM 0 H TYR A 13 6.437 -7.134 -7.169 1.00 0.00 H new ATOM 0 HA TYR A 13 5.963 -4.739 -8.844 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.220 -5.912 -6.644 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.824 -4.553 -7.679 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.534 -4.984 -10.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.755 -8.144 -7.341 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.505 -6.513 -11.810 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.732 -9.678 -8.961 1.00 0.00 H new ATOM 0 HH TYR A 13 1.896 -9.936 -10.992 1.00 0.00 H new ATOM 159 N ILE A 14 6.538 -3.093 -7.065 1.00 0.00 N ATOM 160 CA ILE A 14 7.070 -2.148 -6.091 1.00 0.00 C ATOM 161 C ILE A 14 6.594 -0.730 -6.383 1.00 0.00 C ATOM 162 O ILE A 14 6.970 -0.132 -7.391 1.00 0.00 O ATOM 163 CB ILE A 14 8.610 -2.167 -6.072 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.121 -3.572 -5.746 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.140 -1.158 -5.064 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.630 -3.670 -5.694 1.00 0.00 C ATOM 0 H ILE A 14 6.278 -2.676 -7.959 1.00 0.00 H new ATOM 0 HA ILE A 14 6.698 -2.459 -5.115 1.00 0.00 H new ATOM 0 HB ILE A 14 8.974 -1.889 -7.061 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.711 -3.885 -4.786 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.745 -4.269 -6.495 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.230 -1.183 -5.062 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.801 -0.159 -5.337 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.770 -1.408 -4.070 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.920 -4.694 -5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.046 -3.389 -6.661 1.00 0.00 H new ATOM 0 HD13 ILE A 14 11.012 -2.998 -4.925 1.00 0.00 H new ATOM 178 N CYS A 15 5.765 -0.195 -5.493 1.00 0.00 N ATOM 179 CA CYS A 15 5.237 1.155 -5.653 1.00 0.00 C ATOM 180 C CYS A 15 6.357 2.144 -5.963 1.00 0.00 C ATOM 181 O CYS A 15 7.535 1.838 -5.785 1.00 0.00 O ATOM 182 CB CYS A 15 4.495 1.588 -4.387 1.00 0.00 C ATOM 183 SG CYS A 15 3.129 2.755 -4.688 1.00 0.00 S ATOM 0 H CYS A 15 5.444 -0.676 -4.653 1.00 0.00 H new ATOM 0 HA CYS A 15 4.540 1.149 -6.491 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.099 0.702 -3.890 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.207 2.047 -3.701 1.00 0.00 H new ATOM 0 HG CYS A 15 3.241 3.771 -3.885 1.00 0.00 H new ATOM 188 N ASN A 16 5.979 3.330 -6.427 1.00 0.00 N ATOM 189 CA ASN A 16 6.952 4.364 -6.762 1.00 0.00 C ATOM 190 C ASN A 16 6.742 5.607 -5.902 1.00 0.00 C ATOM 191 O ASN A 16 7.693 6.320 -5.583 1.00 0.00 O ATOM 192 CB ASN A 16 6.846 4.732 -8.244 1.00 0.00 C ATOM 193 CG ASN A 16 7.776 5.868 -8.626 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.989 5.783 -8.433 1.00 0.00 O ATOM 195 ND2 ASN A 16 7.209 6.938 -9.170 1.00 0.00 N ATOM 0 H ASN A 16 5.007 3.599 -6.580 1.00 0.00 H new ATOM 0 HA ASN A 16 7.948 3.969 -6.562 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.078 3.857 -8.850 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.818 5.015 -8.473 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.783 7.734 -9.447 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.199 6.964 -9.311 1.00 0.00 H new ATOM 202 N GLU A 17 5.491 5.859 -5.530 1.00 0.00 N ATOM 203 CA GLU A 17 5.158 7.015 -4.707 1.00 0.00 C ATOM 204 C GLU A 17 5.762 6.883 -3.313 1.00 0.00 C ATOM 205 O GLU A 17 6.466 7.777 -2.841 1.00 0.00 O ATOM 206 CB GLU A 17 3.639 7.175 -4.604 1.00 0.00 C ATOM 207 CG GLU A 17 3.041 8.033 -5.706 1.00 0.00 C ATOM 208 CD GLU A 17 1.549 8.245 -5.535 1.00 0.00 C ATOM 209 OE1 GLU A 17 0.780 7.302 -5.813 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.152 9.355 -5.122 1.00 0.00 O ATOM 0 H GLU A 17 4.692 5.278 -5.785 1.00 0.00 H new ATOM 0 HA GLU A 17 5.578 7.901 -5.183 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.176 6.189 -4.631 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.393 7.616 -3.638 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.542 9.001 -5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.229 7.562 -6.671 1.00 0.00 H new ATOM 217 N CYS A 18 5.482 5.762 -2.657 1.00 0.00 N ATOM 218 CA CYS A 18 5.997 5.511 -1.316 1.00 0.00 C ATOM 219 C CYS A 18 7.147 4.509 -1.353 1.00 0.00 C ATOM 220 O CYS A 18 8.187 4.718 -0.729 1.00 0.00 O ATOM 221 CB CYS A 18 4.881 4.990 -0.408 1.00 0.00 C ATOM 222 SG CYS A 18 4.169 3.401 -0.942 1.00 0.00 S ATOM 0 H CYS A 18 4.901 5.012 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 18 6.372 6.453 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.272 4.879 0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.087 5.735 -0.363 1.00 0.00 H new ATOM 0 HG CYS A 18 3.235 3.043 -0.111 1.00 0.00 H new ATOM 227 N GLY A 19 6.951 3.419 -2.089 1.00 0.00 N ATOM 228 CA GLY A 19 7.980 2.401 -2.195 1.00 0.00 C ATOM 229 C GLY A 19 7.644 1.153 -1.402 1.00 0.00 C ATOM 230 O GLY A 19 8.468 0.654 -0.636 1.00 0.00 O ATOM 0 H GLY A 19 6.098 3.223 -2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.118 2.136 -3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.927 2.808 -1.842 1.00 0.00 H new ATOM 234 N LYS A 20 6.428 0.648 -1.585 1.00 0.00 N ATOM 235 CA LYS A 20 5.983 -0.549 -0.882 1.00 0.00 C ATOM 236 C LYS A 20 6.137 -1.786 -1.761 1.00 0.00 C ATOM 237 O LYS A 20 6.173 -1.686 -2.987 1.00 0.00 O ATOM 238 CB LYS A 20 4.523 -0.397 -0.448 1.00 0.00 C ATOM 239 CG LYS A 20 4.164 -1.221 0.777 1.00 0.00 C ATOM 240 CD LYS A 20 4.390 -0.439 2.061 1.00 0.00 C ATOM 241 CE LYS A 20 5.800 -0.640 2.594 1.00 0.00 C ATOM 242 NZ LYS A 20 6.154 -2.083 2.699 1.00 0.00 N ATOM 0 H LYS A 20 5.733 1.050 -2.215 1.00 0.00 H new ATOM 0 HA LYS A 20 6.608 -0.674 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.322 0.654 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.875 -0.688 -1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.120 -1.529 0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.764 -2.131 0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.217 0.621 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.667 -0.755 2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.511 -0.139 1.937 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.887 -0.173 3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.829 -2.219 3.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.295 -2.639 2.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.586 -2.400 1.808 1.00 0.00 H new ATOM 256 N SER A 21 6.225 -2.950 -1.126 1.00 0.00 N ATOM 257 CA SER A 21 6.378 -4.206 -1.851 1.00 0.00 C ATOM 258 C SER A 21 5.071 -4.994 -1.853 1.00 0.00 C ATOM 259 O SER A 21 4.286 -4.918 -0.908 1.00 0.00 O ATOM 260 CB SER A 21 7.493 -5.047 -1.228 1.00 0.00 C ATOM 261 OG SER A 21 7.108 -5.545 0.041 1.00 0.00 O ATOM 0 H SER A 21 6.193 -3.050 -0.111 1.00 0.00 H new ATOM 0 HA SER A 21 6.643 -3.972 -2.882 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.738 -5.878 -1.889 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.395 -4.443 -1.127 1.00 0.00 H new ATOM 0 HG SER A 21 7.837 -6.081 0.417 1.00 0.00 H new ATOM 267 N PHE A 22 4.846 -5.752 -2.921 1.00 0.00 N ATOM 268 CA PHE A 22 3.635 -6.554 -3.047 1.00 0.00 C ATOM 269 C PHE A 22 3.912 -7.839 -3.823 1.00 0.00 C ATOM 270 O PHE A 22 5.015 -8.044 -4.331 1.00 0.00 O ATOM 271 CB PHE A 22 2.536 -5.750 -3.746 1.00 0.00 C ATOM 272 CG PHE A 22 2.324 -4.386 -3.155 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.460 -4.205 -2.087 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.990 -3.284 -3.668 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.263 -2.950 -1.543 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.797 -2.026 -3.127 1.00 0.00 C ATOM 277 CZ PHE A 22 1.934 -1.859 -2.062 1.00 0.00 C ATOM 0 H PHE A 22 5.486 -5.828 -3.711 1.00 0.00 H new ATOM 0 HA PHE A 22 3.300 -6.820 -2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.789 -5.645 -4.801 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.601 -6.308 -3.696 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.935 -5.054 -1.675 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.667 -3.409 -4.500 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.585 -2.822 -0.712 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.321 -1.175 -3.537 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.784 -0.878 -1.636 1.00 0.00 H new ATOM 287 N ILE A 23 2.903 -8.699 -3.910 1.00 0.00 N ATOM 288 CA ILE A 23 3.037 -9.963 -4.623 1.00 0.00 C ATOM 289 C ILE A 23 2.089 -10.025 -5.816 1.00 0.00 C ATOM 290 O ILE A 23 2.424 -10.585 -6.859 1.00 0.00 O ATOM 291 CB ILE A 23 2.761 -11.164 -3.699 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.716 -11.146 -2.504 1.00 0.00 C ATOM 293 CG2 ILE A 23 2.893 -12.468 -4.471 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.303 -12.079 -1.387 1.00 0.00 C ATOM 0 H ILE A 23 1.984 -8.543 -3.496 1.00 0.00 H new ATOM 0 HA ILE A 23 4.067 -10.017 -4.977 1.00 0.00 H new ATOM 0 HB ILE A 23 1.740 -11.089 -3.325 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.715 -11.419 -2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.778 -10.130 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.695 -13.307 -3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.176 -12.479 -5.291 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.903 -12.553 -4.871 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.025 -12.014 -0.573 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.317 -11.794 -1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.269 -13.102 -1.761 1.00 0.00 H new ATOM 306 N GLN A 24 0.905 -9.444 -5.653 1.00 0.00 N ATOM 307 CA GLN A 24 -0.092 -9.432 -6.717 1.00 0.00 C ATOM 308 C GLN A 24 -0.156 -8.063 -7.388 1.00 0.00 C ATOM 309 O GLN A 24 0.130 -7.041 -6.765 1.00 0.00 O ATOM 310 CB GLN A 24 -1.467 -9.805 -6.161 1.00 0.00 C ATOM 311 CG GLN A 24 -1.754 -11.297 -6.199 1.00 0.00 C ATOM 312 CD GLN A 24 -2.919 -11.690 -5.312 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.914 -11.429 -4.109 1.00 0.00 O ATOM 314 NE2 GLN A 24 -3.927 -12.321 -5.904 1.00 0.00 N ATOM 0 H GLN A 24 0.613 -8.976 -4.795 1.00 0.00 H new ATOM 0 HA GLN A 24 0.202 -10.169 -7.464 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.540 -9.455 -5.131 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.234 -9.281 -6.731 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.967 -11.596 -7.225 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.864 -11.842 -5.886 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.889 -12.517 -6.904 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.739 -12.610 -5.358 1.00 0.00 H new ATOM 323 N LYS A 25 -0.533 -8.051 -8.662 1.00 0.00 N ATOM 324 CA LYS A 25 -0.636 -6.809 -9.418 1.00 0.00 C ATOM 325 C LYS A 25 -1.792 -5.955 -8.907 1.00 0.00 C ATOM 326 O LYS A 25 -1.666 -4.738 -8.774 1.00 0.00 O ATOM 327 CB LYS A 25 -0.828 -7.109 -10.907 1.00 0.00 C ATOM 328 CG LYS A 25 -1.156 -5.880 -11.737 1.00 0.00 C ATOM 329 CD LYS A 25 0.103 -5.192 -12.238 1.00 0.00 C ATOM 330 CE LYS A 25 0.719 -5.942 -13.409 1.00 0.00 C ATOM 331 NZ LYS A 25 -0.063 -5.753 -14.662 1.00 0.00 N ATOM 0 H LYS A 25 -0.772 -8.888 -9.193 1.00 0.00 H new ATOM 0 HA LYS A 25 0.291 -6.252 -9.282 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.080 -7.569 -11.297 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.629 -7.839 -11.022 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.776 -6.168 -12.586 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.740 -5.181 -11.138 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.134 -4.173 -12.542 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.828 -5.122 -11.427 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.741 -5.597 -13.564 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.773 -7.004 -13.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.474 -6.134 -15.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.971 -6.253 -14.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.238 -4.739 -14.812 1.00 0.00 H new ATOM 345 N SER A 26 -2.918 -6.601 -8.622 1.00 0.00 N ATOM 346 CA SER A 26 -4.098 -5.900 -8.128 1.00 0.00 C ATOM 347 C SER A 26 -3.801 -5.205 -6.802 1.00 0.00 C ATOM 348 O SER A 26 -4.239 -4.079 -6.567 1.00 0.00 O ATOM 349 CB SER A 26 -5.262 -6.877 -7.955 1.00 0.00 C ATOM 350 OG SER A 26 -6.496 -6.187 -7.855 1.00 0.00 O ATOM 0 H SER A 26 -3.038 -7.609 -8.725 1.00 0.00 H new ATOM 0 HA SER A 26 -4.375 -5.143 -8.862 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.293 -7.564 -8.801 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.105 -7.480 -7.060 1.00 0.00 H new ATOM 0 HG SER A 26 -7.224 -6.834 -7.747 1.00 0.00 H new ATOM 356 N HIS A 27 -3.054 -5.886 -5.939 1.00 0.00 N ATOM 357 CA HIS A 27 -2.697 -5.335 -4.636 1.00 0.00 C ATOM 358 C HIS A 27 -1.982 -3.996 -4.790 1.00 0.00 C ATOM 359 O HIS A 27 -2.313 -3.022 -4.111 1.00 0.00 O ATOM 360 CB HIS A 27 -1.808 -6.315 -3.870 1.00 0.00 C ATOM 361 CG HIS A 27 -2.577 -7.315 -3.063 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.421 -7.462 -1.700 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.513 -8.220 -3.433 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.227 -8.415 -1.268 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.900 -8.891 -2.299 1.00 0.00 N ATOM 0 H HIS A 27 -2.684 -6.820 -6.118 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.616 -5.174 -4.073 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.171 -6.845 -4.578 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.150 -5.754 -3.207 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.886 -8.384 -4.433 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.320 -8.748 -0.245 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.595 -9.637 -2.260 1.00 0.00 H new ATOM 373 N LEU A 28 -1.002 -3.953 -5.686 1.00 0.00 N ATOM 374 CA LEU A 28 -0.240 -2.733 -5.928 1.00 0.00 C ATOM 375 C LEU A 28 -1.109 -1.671 -6.593 1.00 0.00 C ATOM 376 O LEU A 28 -1.093 -0.506 -6.198 1.00 0.00 O ATOM 377 CB LEU A 28 0.977 -3.035 -6.806 1.00 0.00 C ATOM 378 CG LEU A 28 1.695 -1.821 -7.397 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.667 -1.232 -6.388 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.420 -2.203 -8.679 1.00 0.00 C ATOM 0 H LEU A 28 -0.716 -4.749 -6.257 1.00 0.00 H new ATOM 0 HA LEU A 28 0.099 -2.349 -4.966 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.694 -3.604 -6.215 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.658 -3.678 -7.626 1.00 0.00 H new ATOM 0 HG LEU A 28 0.949 -1.063 -7.637 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.168 -0.369 -6.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.122 -0.921 -5.497 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.409 -1.983 -6.116 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.925 -1.327 -9.086 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.155 -2.979 -8.464 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.700 -2.577 -9.407 1.00 0.00 H new ATOM 392 N ASN A 29 -1.870 -2.082 -7.602 1.00 0.00 N ATOM 393 CA ASN A 29 -2.748 -1.166 -8.321 1.00 0.00 C ATOM 394 C ASN A 29 -3.809 -0.587 -7.389 1.00 0.00 C ATOM 395 O ASN A 29 -4.201 0.572 -7.523 1.00 0.00 O ATOM 396 CB ASN A 29 -3.420 -1.884 -9.493 1.00 0.00 C ATOM 397 CG ASN A 29 -2.441 -2.220 -10.602 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.351 -2.732 -10.349 1.00 0.00 O ATOM 399 ND2 ASN A 29 -2.828 -1.932 -11.839 1.00 0.00 N ATOM 0 H ASN A 29 -1.896 -3.044 -7.940 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.141 -0.347 -8.706 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.887 -2.801 -9.134 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.216 -1.256 -9.893 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.212 -2.135 -12.626 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.741 -1.508 -12.002 1.00 0.00 H new ATOM 406 N ARG A 30 -4.269 -1.403 -6.446 1.00 0.00 N ATOM 407 CA ARG A 30 -5.285 -0.972 -5.493 1.00 0.00 C ATOM 408 C ARG A 30 -4.648 -0.248 -4.310 1.00 0.00 C ATOM 409 O ARG A 30 -5.344 0.331 -3.476 1.00 0.00 O ATOM 410 CB ARG A 30 -6.090 -2.174 -4.995 1.00 0.00 C ATOM 411 CG ARG A 30 -6.814 -1.921 -3.683 1.00 0.00 C ATOM 412 CD ARG A 30 -7.962 -2.898 -3.483 1.00 0.00 C ATOM 413 NE ARG A 30 -8.608 -2.725 -2.185 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.590 -3.502 -1.743 1.00 0.00 C ATOM 415 NH1 ARG A 30 -10.037 -4.502 -2.492 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.128 -3.281 -0.551 1.00 0.00 N ATOM 0 H ARG A 30 -3.955 -2.365 -6.322 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.955 -0.280 -6.003 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.820 -2.452 -5.755 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.419 -3.024 -4.872 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.111 -2.010 -2.855 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.197 -0.900 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.698 -2.760 -4.275 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.589 -3.918 -3.569 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.287 -1.965 -1.585 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.626 -4.675 -3.409 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.791 -5.097 -2.150 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.788 -2.513 0.028 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.882 -3.879 -0.213 1.00 0.00 H new ATOM 430 N HIS A 31 -3.321 -0.285 -4.245 1.00 0.00 N ATOM 431 CA HIS A 31 -2.590 0.367 -3.164 1.00 0.00 C ATOM 432 C HIS A 31 -2.167 1.776 -3.568 1.00 0.00 C ATOM 433 O HIS A 31 -2.399 2.739 -2.837 1.00 0.00 O ATOM 434 CB HIS A 31 -1.361 -0.457 -2.780 1.00 0.00 C ATOM 435 CG HIS A 31 -0.249 0.361 -2.200 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.037 0.489 -0.843 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.718 1.093 -2.801 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.010 1.266 -0.635 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.487 1.646 -1.807 1.00 0.00 N ATOM 0 H HIS A 31 -2.730 -0.759 -4.928 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.253 0.438 -2.302 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.656 -1.219 -2.058 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.994 -0.980 -3.663 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.859 1.219 -3.864 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.409 1.544 0.329 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.295 2.252 -1.950 1.00 0.00 H new ATOM 447 N ARG A 32 -1.544 1.889 -4.737 1.00 0.00 N ATOM 448 CA ARG A 32 -1.086 3.180 -5.237 1.00 0.00 C ATOM 449 C ARG A 32 -2.170 4.241 -5.075 1.00 0.00 C ATOM 450 O ARG A 32 -1.878 5.435 -4.998 1.00 0.00 O ATOM 451 CB ARG A 32 -0.684 3.067 -6.709 1.00 0.00 C ATOM 452 CG ARG A 32 0.485 2.126 -6.951 1.00 0.00 C ATOM 453 CD ARG A 32 0.418 1.498 -8.334 1.00 0.00 C ATOM 454 NE ARG A 32 1.745 1.179 -8.855 1.00 0.00 N ATOM 455 CZ ARG A 32 2.642 2.099 -9.193 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.357 3.387 -9.065 1.00 0.00 N ATOM 457 NH2 ARG A 32 3.828 1.730 -9.660 1.00 0.00 N ATOM 0 H ARG A 32 -1.345 1.102 -5.355 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.217 3.481 -4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.542 2.722 -7.286 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.426 4.058 -7.083 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.422 2.673 -6.844 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.485 1.342 -6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.183 0.589 -8.291 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.086 2.181 -9.018 1.00 0.00 H new ATOM 0 HE ARG A 32 1.997 0.197 -8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.447 3.675 -8.706 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.048 4.091 -9.325 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.051 0.740 -9.760 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.516 2.437 -9.919 1.00 0.00 H new ATOM 471 N ARG A 33 -3.422 3.798 -5.024 1.00 0.00 N ATOM 472 CA ARG A 33 -4.550 4.710 -4.873 1.00 0.00 C ATOM 473 C ARG A 33 -4.436 5.505 -3.576 1.00 0.00 C ATOM 474 O ARG A 33 -4.640 6.719 -3.560 1.00 0.00 O ATOM 475 CB ARG A 33 -5.867 3.933 -4.894 1.00 0.00 C ATOM 476 CG ARG A 33 -5.812 2.661 -5.724 1.00 0.00 C ATOM 477 CD ARG A 33 -7.188 2.274 -6.243 1.00 0.00 C ATOM 478 NE ARG A 33 -7.107 1.371 -7.388 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.076 1.234 -8.285 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.194 1.937 -8.171 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.928 0.391 -9.300 1.00 0.00 N ATOM 0 H ARG A 33 -3.681 2.813 -5.085 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.535 5.409 -5.709 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.144 3.677 -3.871 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.653 4.578 -5.286 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.132 2.803 -6.564 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.408 1.848 -5.120 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.756 1.797 -5.444 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.734 3.173 -6.528 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.260 0.815 -7.505 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.312 2.585 -7.392 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.937 1.830 -8.862 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.069 -0.152 -9.391 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.673 0.286 -9.989 1.00 0.00 H new ATOM 495 N ILE A 34 -4.109 4.812 -2.490 1.00 0.00 N ATOM 496 CA ILE A 34 -3.968 5.454 -1.189 1.00 0.00 C ATOM 497 C ILE A 34 -3.385 6.856 -1.328 1.00 0.00 C ATOM 498 O ILE A 34 -3.746 7.767 -0.582 1.00 0.00 O ATOM 499 CB ILE A 34 -3.070 4.627 -0.248 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.602 4.772 -0.652 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.489 3.165 -0.266 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.644 4.085 0.296 1.00 0.00 C ATOM 0 H ILE A 34 -3.937 3.807 -2.485 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.968 5.520 -0.759 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.187 5.005 0.768 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.467 4.362 -1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.351 5.831 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.846 2.594 0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.524 3.079 0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.398 2.773 -1.279 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.379 4.229 -0.052 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.751 4.511 1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.868 3.019 0.331 1.00 0.00 H new ATOM 514 N HIS A 35 -2.481 7.023 -2.288 1.00 0.00 N ATOM 515 CA HIS A 35 -1.849 8.315 -2.527 1.00 0.00 C ATOM 516 C HIS A 35 -2.746 9.210 -3.378 1.00 0.00 C ATOM 517 O HIS A 35 -2.277 9.887 -4.294 1.00 0.00 O ATOM 518 CB HIS A 35 -0.497 8.126 -3.216 1.00 0.00 C ATOM 519 CG HIS A 35 0.268 6.938 -2.718 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.612 5.785 -3.337 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 0.771 6.850 -1.438 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 1.312 5.029 -2.429 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 1.394 5.694 -1.291 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.170 6.279 -2.913 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.693 8.799 -1.563 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.657 8.021 -4.289 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.105 9.023 -3.069 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.392 5.526 -4.299 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.672 7.607 -0.674 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.728 4.050 -2.615 1.00 0.00 H new