USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 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 -152:sc= -2.16 USER MOD Set 1.2: A 18 CYS SG : rot -100:sc= 0.145 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.77 K(o=-7.4,f=-11) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.58! C(o=-7.4!,f=-12!) USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0623 (180deg=-0.395) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.06 X(o=-0.06,f=-0.33) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.164 F(o=-0.8,f=-0.16) USER MOD Single : A 27 HIS :FLIP no HD1:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.738 -5.192 -3.878 1.00 0.00 N ATOM 122 CA PRO A 12 -9.080 -4.337 -5.018 1.00 0.00 C ATOM 123 C PRO A 12 -8.117 -3.164 -5.172 1.00 0.00 C ATOM 124 O PRO A 12 -7.855 -2.705 -6.285 1.00 0.00 O ATOM 125 CB PRO A 12 -10.485 -3.834 -4.676 1.00 0.00 C ATOM 126 CG PRO A 12 -10.560 -3.902 -3.189 1.00 0.00 C ATOM 127 CD PRO A 12 -9.721 -5.083 -2.787 1.00 0.00 C ATOM 0 HA PRO A 12 -9.024 -4.877 -5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.639 -2.816 -5.034 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.252 -4.455 -5.140 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.184 -2.984 -2.737 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.590 -4.023 -2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.236 -4.922 -1.824 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.320 -5.989 -2.695 1.00 0.00 H new ATOM 135 N PHE A 13 -7.593 -2.683 -4.050 1.00 0.00 N ATOM 136 CA PHE A 13 -6.659 -1.563 -4.061 1.00 0.00 C ATOM 137 C PHE A 13 -5.230 -2.044 -3.823 1.00 0.00 C ATOM 138 O PHE A 13 -4.939 -2.689 -2.815 1.00 0.00 O ATOM 139 CB PHE A 13 -7.048 -0.537 -2.995 1.00 0.00 C ATOM 140 CG PHE A 13 -8.429 0.024 -3.179 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.661 1.046 -4.085 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.495 -0.470 -2.444 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.931 1.564 -4.257 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.767 0.044 -2.612 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.985 1.063 -3.519 1.00 0.00 C ATOM 0 H PHE A 13 -7.799 -3.051 -3.121 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.706 -1.092 -5.043 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.982 -1.003 -2.012 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.327 0.281 -3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.840 1.443 -4.664 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.330 -1.265 -1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.099 2.360 -4.968 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.590 -0.351 -2.035 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.978 1.467 -3.651 1.00 0.00 H new ATOM 155 N LYS A 14 -4.342 -1.726 -4.759 1.00 0.00 N ATOM 156 CA LYS A 14 -2.943 -2.124 -4.653 1.00 0.00 C ATOM 157 C LYS A 14 -2.023 -1.012 -5.147 1.00 0.00 C ATOM 158 O LYS A 14 -2.392 -0.231 -6.024 1.00 0.00 O ATOM 159 CB LYS A 14 -2.693 -3.402 -5.456 1.00 0.00 C ATOM 160 CG LYS A 14 -1.220 -3.713 -5.661 1.00 0.00 C ATOM 161 CD LYS A 14 -0.976 -5.209 -5.768 1.00 0.00 C ATOM 162 CE LYS A 14 0.246 -5.514 -6.621 1.00 0.00 C ATOM 163 NZ LYS A 14 0.026 -5.163 -8.051 1.00 0.00 N ATOM 0 H LYS A 14 -4.566 -1.194 -5.600 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.723 -2.314 -3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.165 -4.241 -4.944 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.175 -3.310 -6.429 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.866 -3.220 -6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.642 -3.308 -4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.840 -5.629 -4.771 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.853 -5.692 -6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.103 -4.960 -6.239 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.490 -6.573 -6.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.675 -5.714 -8.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.956 -5.381 -8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.205 -4.148 -8.191 1.00 0.00 H new ATOM 177 N CYS A 15 -0.823 -0.948 -4.580 1.00 0.00 N ATOM 178 CA CYS A 15 0.151 0.067 -4.964 1.00 0.00 C ATOM 179 C CYS A 15 0.910 -0.355 -6.219 1.00 0.00 C ATOM 180 O CYS A 15 1.383 -1.487 -6.321 1.00 0.00 O ATOM 181 CB CYS A 15 1.135 0.317 -3.819 1.00 0.00 C ATOM 182 SG CYS A 15 2.197 1.778 -4.057 1.00 0.00 S ATOM 0 H CYS A 15 -0.502 -1.587 -3.853 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.388 0.990 -5.180 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.574 0.436 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.767 -0.563 -3.699 1.00 0.00 H new ATOM 0 HG CYS A 15 3.321 1.605 -3.427 1.00 0.00 H new ATOM 187 N LYS A 16 1.023 0.565 -7.171 1.00 0.00 N ATOM 188 CA LYS A 16 1.726 0.291 -8.419 1.00 0.00 C ATOM 189 C LYS A 16 3.227 0.504 -8.257 1.00 0.00 C ATOM 190 O LYS A 16 4.009 0.178 -9.149 1.00 0.00 O ATOM 191 CB LYS A 16 1.191 1.189 -9.537 1.00 0.00 C ATOM 192 CG LYS A 16 1.614 0.749 -10.927 1.00 0.00 C ATOM 193 CD LYS A 16 0.800 -0.441 -11.408 1.00 0.00 C ATOM 194 CE LYS A 16 -0.491 0.003 -12.079 1.00 0.00 C ATOM 195 NZ LYS A 16 -1.307 -1.158 -12.534 1.00 0.00 N ATOM 0 H LYS A 16 0.637 1.507 -7.102 1.00 0.00 H new ATOM 0 HA LYS A 16 1.552 -0.752 -8.683 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.102 1.207 -9.487 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.535 2.209 -9.368 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.494 1.578 -11.624 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.672 0.488 -10.921 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.392 -1.029 -12.109 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.568 -1.090 -10.564 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.074 0.606 -11.383 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.257 0.639 -12.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.178 -0.814 -12.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.761 -1.720 -13.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.552 -1.752 -11.716 1.00 0.00 H new ATOM 209 N GLU A 17 3.622 1.052 -7.112 1.00 0.00 N ATOM 210 CA GLU A 17 5.030 1.308 -6.833 1.00 0.00 C ATOM 211 C GLU A 17 5.699 0.074 -6.234 1.00 0.00 C ATOM 212 O GLU A 17 6.586 -0.524 -6.844 1.00 0.00 O ATOM 213 CB GLU A 17 5.178 2.495 -5.879 1.00 0.00 C ATOM 214 CG GLU A 17 4.786 3.826 -6.498 1.00 0.00 C ATOM 215 CD GLU A 17 3.321 4.157 -6.291 1.00 0.00 C ATOM 216 OE1 GLU A 17 2.464 3.400 -6.795 1.00 0.00 O ATOM 217 OE2 GLU A 17 3.031 5.173 -5.625 1.00 0.00 O ATOM 0 H GLU A 17 2.987 1.327 -6.363 1.00 0.00 H new ATOM 0 HA GLU A 17 5.522 1.546 -7.776 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.563 2.319 -4.996 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.213 2.552 -5.541 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.398 4.618 -6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.002 3.803 -7.566 1.00 0.00 H new ATOM 224 N CYS A 18 5.267 -0.302 -5.035 1.00 0.00 N ATOM 225 CA CYS A 18 5.823 -1.464 -4.351 1.00 0.00 C ATOM 226 C CYS A 18 4.935 -2.689 -4.550 1.00 0.00 C ATOM 227 O CYS A 18 5.411 -3.761 -4.919 1.00 0.00 O ATOM 228 CB CYS A 18 5.983 -1.174 -2.857 1.00 0.00 C ATOM 229 SG CYS A 18 4.467 -0.567 -2.050 1.00 0.00 S ATOM 0 H CYS A 18 4.533 0.181 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 18 6.802 -1.673 -4.781 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.310 -2.084 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.773 -0.435 -2.724 1.00 0.00 H new ATOM 0 HG CYS A 18 4.529 0.726 -1.927 1.00 0.00 H new ATOM 234 N GLY A 19 3.639 -2.520 -4.302 1.00 0.00 N ATOM 235 CA GLY A 19 2.705 -3.619 -4.459 1.00 0.00 C ATOM 236 C GLY A 19 1.820 -3.807 -3.243 1.00 0.00 C ATOM 237 O GLY A 19 1.043 -4.759 -3.171 1.00 0.00 O ATOM 0 H GLY A 19 3.220 -1.642 -3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.081 -3.439 -5.334 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.259 -4.539 -4.647 1.00 0.00 H new ATOM 241 N LYS A 20 1.939 -2.898 -2.281 1.00 0.00 N ATOM 242 CA LYS A 20 1.144 -2.966 -1.060 1.00 0.00 C ATOM 243 C LYS A 20 -0.343 -3.061 -1.384 1.00 0.00 C ATOM 244 O LYS A 20 -0.846 -2.348 -2.252 1.00 0.00 O ATOM 245 CB LYS A 20 1.410 -1.739 -0.185 1.00 0.00 C ATOM 246 CG LYS A 20 1.256 -2.008 1.302 1.00 0.00 C ATOM 247 CD LYS A 20 2.567 -2.457 1.925 1.00 0.00 C ATOM 248 CE LYS A 20 2.739 -3.966 1.836 1.00 0.00 C ATOM 249 NZ LYS A 20 3.582 -4.495 2.944 1.00 0.00 N ATOM 0 H LYS A 20 2.579 -2.105 -2.323 1.00 0.00 H new ATOM 0 HA LYS A 20 1.437 -3.863 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.420 -1.378 -0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.726 -0.941 -0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.905 -1.105 1.802 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.497 -2.774 1.458 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.398 -1.965 1.420 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.600 -2.147 2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.760 -4.445 1.864 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.193 -4.224 0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.675 -5.526 2.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.524 -4.057 2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.136 -4.272 3.857 1.00 0.00 H new ATOM 263 N ALA A 21 -1.042 -3.945 -0.679 1.00 0.00 N ATOM 264 CA ALA A 21 -2.473 -4.130 -0.890 1.00 0.00 C ATOM 265 C ALA A 21 -3.284 -3.351 0.141 1.00 0.00 C ATOM 266 O ALA A 21 -2.795 -3.046 1.228 1.00 0.00 O ATOM 267 CB ALA A 21 -2.827 -5.608 -0.836 1.00 0.00 C ATOM 0 H ALA A 21 -0.641 -4.544 0.043 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.723 -3.744 -1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.898 -5.732 -0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.281 -6.142 -1.614 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.556 -6.012 0.140 1.00 0.00 H new ATOM 273 N PHE A 22 -4.526 -3.032 -0.209 1.00 0.00 N ATOM 274 CA PHE A 22 -5.405 -2.288 0.685 1.00 0.00 C ATOM 275 C PHE A 22 -6.855 -2.731 0.516 1.00 0.00 C ATOM 276 O PHE A 22 -7.236 -3.259 -0.528 1.00 0.00 O ATOM 277 CB PHE A 22 -5.284 -0.786 0.419 1.00 0.00 C ATOM 278 CG PHE A 22 -3.884 -0.343 0.105 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.375 -0.466 -1.177 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.076 0.197 1.094 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.086 -0.059 -1.469 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.788 0.606 0.808 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.291 0.477 -0.474 1.00 0.00 C ATOM 0 H PHE A 22 -4.946 -3.277 -1.106 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.098 -2.495 1.710 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.936 -0.519 -0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.642 -0.241 1.292 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.992 -0.885 -1.958 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.458 0.299 2.099 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.701 -0.160 -2.473 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.170 1.027 1.587 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.283 0.794 -0.698 1.00 0.00 H new ATOM 293 N ARG A 23 -7.658 -2.513 1.552 1.00 0.00 N ATOM 294 CA ARG A 23 -9.066 -2.891 1.520 1.00 0.00 C ATOM 295 C ARG A 23 -9.939 -1.705 1.123 1.00 0.00 C ATOM 296 O ARG A 23 -10.964 -1.870 0.463 1.00 0.00 O ATOM 297 CB ARG A 23 -9.504 -3.426 2.885 1.00 0.00 C ATOM 298 CG ARG A 23 -8.840 -4.739 3.266 1.00 0.00 C ATOM 299 CD ARG A 23 -8.865 -4.960 4.770 1.00 0.00 C ATOM 300 NE ARG A 23 -10.227 -5.058 5.287 1.00 0.00 N ATOM 301 CZ ARG A 23 -10.519 -5.469 6.516 1.00 0.00 C ATOM 302 NH1 ARG A 23 -9.550 -5.817 7.350 1.00 0.00 N ATOM 303 NH2 ARG A 23 -11.784 -5.531 6.913 1.00 0.00 N ATOM 0 H ARG A 23 -7.358 -2.077 2.424 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.188 -3.676 0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.279 -2.680 3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.585 -3.563 2.882 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.349 -5.564 2.767 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.808 -4.742 2.914 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.319 -5.872 5.011 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.348 -4.139 5.266 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.996 -4.797 4.671 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.577 -5.770 7.049 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.777 -6.132 8.293 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.533 -5.263 6.274 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.007 -5.847 7.857 1.00 0.00 H new ATOM 317 N GLN A 24 -9.525 -0.509 1.531 1.00 0.00 N ATOM 318 CA GLN A 24 -10.270 0.704 1.218 1.00 0.00 C ATOM 319 C GLN A 24 -9.456 1.627 0.317 1.00 0.00 C ATOM 320 O GLN A 24 -8.237 1.496 0.218 1.00 0.00 O ATOM 321 CB GLN A 24 -10.654 1.438 2.504 1.00 0.00 C ATOM 322 CG GLN A 24 -11.538 0.619 3.431 1.00 0.00 C ATOM 323 CD GLN A 24 -12.903 0.334 2.835 1.00 0.00 C ATOM 324 OE1 GLN A 24 -13.528 1.212 2.239 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.373 -0.897 2.994 1.00 0.00 N ATOM 0 H GLN A 24 -8.678 -0.355 2.079 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.177 0.415 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.746 1.720 3.037 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.171 2.362 2.245 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.042 -0.324 3.661 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.661 1.152 4.374 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.821 -1.593 3.495 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.286 -1.147 2.615 1.00 0.00 H new ATOM 334 N ASN A 25 -10.139 2.559 -0.339 1.00 0.00 N ATOM 335 CA ASN A 25 -9.479 3.503 -1.234 1.00 0.00 C ATOM 336 C ASN A 25 -8.665 4.523 -0.444 1.00 0.00 C ATOM 337 O ASN A 25 -7.559 4.891 -0.842 1.00 0.00 O ATOM 338 CB ASN A 25 -10.512 4.222 -2.104 1.00 0.00 C ATOM 339 CG ASN A 25 -11.715 4.687 -1.306 1.00 0.00 C ATOM 340 OD1 ASN A 25 -12.733 3.839 -1.221 1.00 0.00 O flip ATOM 341 ND2 ASN A 25 -11.728 5.797 -0.773 1.00 0.00 N flip ATOM 0 H ASN A 25 -11.149 2.681 -0.268 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.801 2.942 -1.877 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.044 5.081 -2.585 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.843 3.553 -2.899 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.923 6.416 -0.865 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.544 6.097 -0.240 1.00 0.00 H new ATOM 348 N ILE A 26 -9.218 4.974 0.677 1.00 0.00 N ATOM 349 CA ILE A 26 -8.543 5.949 1.523 1.00 0.00 C ATOM 350 C ILE A 26 -7.236 5.389 2.073 1.00 0.00 C ATOM 351 O ILE A 26 -6.353 6.139 2.490 1.00 0.00 O ATOM 352 CB ILE A 26 -9.436 6.388 2.699 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.629 7.221 3.697 1.00 0.00 C ATOM 354 CG2 ILE A 26 -10.043 5.173 3.385 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.487 7.966 4.695 1.00 0.00 C ATOM 0 H ILE A 26 -10.132 4.679 1.020 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.329 6.815 0.897 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.246 7.005 2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.945 6.565 4.236 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.018 7.938 3.149 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.671 5.499 4.214 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.647 4.615 2.669 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.246 4.533 3.764 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.848 8.535 5.371 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.153 8.647 4.165 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.079 7.253 5.269 1.00 0.00 H new ATOM 367 N HIS A 27 -7.119 4.064 2.070 1.00 0.00 N ATOM 368 CA HIS A 27 -5.917 3.402 2.566 1.00 0.00 C ATOM 369 C HIS A 27 -4.805 3.441 1.523 1.00 0.00 C ATOM 370 O HIS A 27 -3.654 3.749 1.838 1.00 0.00 O ATOM 371 CB HIS A 27 -6.227 1.953 2.944 1.00 0.00 C ATOM 372 CG HIS A 27 -6.890 1.811 4.280 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.634 2.686 4.996 1.00 0.00 N flip ATOM 374 CD2 HIS A 27 -6.822 0.659 5.035 1.00 0.00 C flip ATOM 375 CE1 HIS A 27 -8.000 2.052 6.158 1.00 0.00 C flip ATOM 376 NE2 HIS A 27 -7.498 0.831 6.157 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.841 3.429 1.730 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.577 3.937 3.453 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.870 1.517 2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.300 1.380 2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.298 -0.242 4.753 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.601 2.483 6.945 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.613 0.138 6.897 1.00 0.00 H new ATOM 384 N LEU A 28 -5.155 3.127 0.280 1.00 0.00 N ATOM 385 CA LEU A 28 -4.185 3.126 -0.810 1.00 0.00 C ATOM 386 C LEU A 28 -3.669 4.535 -1.082 1.00 0.00 C ATOM 387 O LEU A 28 -2.461 4.764 -1.140 1.00 0.00 O ATOM 388 CB LEU A 28 -4.816 2.548 -2.078 1.00 0.00 C ATOM 389 CG LEU A 28 -4.132 2.916 -3.396 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.782 2.225 -3.507 1.00 0.00 C ATOM 391 CD2 LEU A 28 -5.019 2.552 -4.577 1.00 0.00 C ATOM 0 H LEU A 28 -6.102 2.870 0.002 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.342 2.502 -0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.830 1.462 -1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.854 2.877 -2.126 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.968 3.993 -3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.310 2.498 -4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.145 2.536 -2.679 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.922 1.145 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.516 2.821 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.215 1.480 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.962 3.094 -4.505 1.00 0.00 H new ATOM 403 N ALA A 29 -4.592 5.477 -1.245 1.00 0.00 N ATOM 404 CA ALA A 29 -4.231 6.865 -1.506 1.00 0.00 C ATOM 405 C ALA A 29 -3.317 7.409 -0.413 1.00 0.00 C ATOM 406 O ALA A 29 -2.403 8.187 -0.685 1.00 0.00 O ATOM 407 CB ALA A 29 -5.481 7.723 -1.626 1.00 0.00 C ATOM 0 H ALA A 29 -5.596 5.304 -1.201 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.687 6.901 -2.450 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.195 8.757 -1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.097 7.356 -2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.048 7.672 -0.696 1.00 0.00 H new ATOM 413 N SER A 30 -3.570 6.994 0.824 1.00 0.00 N ATOM 414 CA SER A 30 -2.773 7.443 1.960 1.00 0.00 C ATOM 415 C SER A 30 -1.395 6.788 1.949 1.00 0.00 C ATOM 416 O SER A 30 -0.438 7.319 2.513 1.00 0.00 O ATOM 417 CB SER A 30 -3.491 7.126 3.272 1.00 0.00 C ATOM 418 OG SER A 30 -2.937 7.863 4.348 1.00 0.00 O ATOM 0 H SER A 30 -4.321 6.347 1.065 1.00 0.00 H new ATOM 0 HA SER A 30 -2.644 8.522 1.878 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.551 7.359 3.175 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.417 6.059 3.482 1.00 0.00 H new ATOM 0 HG SER A 30 -3.415 7.643 5.175 1.00 0.00 H new ATOM 424 N HIS A 31 -1.302 5.630 1.304 1.00 0.00 N ATOM 425 CA HIS A 31 -0.042 4.900 1.219 1.00 0.00 C ATOM 426 C HIS A 31 0.840 5.468 0.111 1.00 0.00 C ATOM 427 O HIS A 31 1.997 5.820 0.343 1.00 0.00 O ATOM 428 CB HIS A 31 -0.304 3.415 0.968 1.00 0.00 C ATOM 429 CG HIS A 31 0.906 2.663 0.504 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.721 1.950 1.357 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.437 2.516 -0.732 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.702 1.397 0.666 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.552 1.725 -0.605 1.00 0.00 N ATOM 0 H HIS A 31 -2.084 5.176 0.832 1.00 0.00 H new ATOM 0 HA HIS A 31 0.480 5.013 2.169 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.675 2.960 1.886 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.092 3.315 0.222 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.588 1.863 2.364 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.055 2.942 -1.648 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.492 0.782 1.071 1.00 0.00 H new ATOM 441 N LEU A 32 0.287 5.553 -1.094 1.00 0.00 N ATOM 442 CA LEU A 32 1.024 6.077 -2.239 1.00 0.00 C ATOM 443 C LEU A 32 1.888 7.267 -1.832 1.00 0.00 C ATOM 444 O LEU A 32 2.897 7.561 -2.473 1.00 0.00 O ATOM 445 CB LEU A 32 0.055 6.492 -3.347 1.00 0.00 C ATOM 446 CG LEU A 32 -0.814 5.377 -3.931 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.961 5.962 -4.740 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.024 4.442 -4.791 1.00 0.00 C ATOM 0 H LEU A 32 -0.669 5.266 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 32 1.677 5.288 -2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.601 7.270 -2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.631 6.939 -4.157 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.234 4.801 -3.106 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.568 5.154 -5.148 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.577 6.590 -4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.561 6.563 -5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.611 3.655 -5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.474 5.005 -5.609 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.811 3.995 -4.183 1.00 0.00 H new ATOM 460 N ARG A 33 1.486 7.945 -0.762 1.00 0.00 N ATOM 461 CA ARG A 33 2.224 9.101 -0.269 1.00 0.00 C ATOM 462 C ARG A 33 3.708 8.777 -0.123 1.00 0.00 C ATOM 463 O ARG A 33 4.563 9.475 -0.669 1.00 0.00 O ATOM 464 CB ARG A 33 1.657 9.560 1.075 1.00 0.00 C ATOM 465 CG ARG A 33 0.154 9.787 1.056 1.00 0.00 C ATOM 466 CD ARG A 33 -0.188 11.233 0.735 1.00 0.00 C ATOM 467 NE ARG A 33 0.327 12.155 1.744 1.00 0.00 N ATOM 468 CZ ARG A 33 -0.256 12.355 2.921 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.367 11.702 3.235 1.00 0.00 N ATOM 470 NH2 ARG A 33 0.273 13.210 3.788 1.00 0.00 N ATOM 0 H ARG A 33 0.653 7.714 -0.220 1.00 0.00 H new ATOM 0 HA ARG A 33 2.115 9.906 -0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.894 8.814 1.834 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.152 10.485 1.372 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.305 9.131 0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.268 9.519 2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.224 11.495 -0.239 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.270 11.342 0.663 1.00 0.00 H new ATOM 0 HE ARG A 33 1.180 12.673 1.534 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.776 11.044 2.572 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.812 11.858 4.140 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.128 13.714 3.551 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.175 13.363 4.691 1.00 0.00 H new ATOM 484 N ILE A 34 4.006 7.715 0.618 1.00 0.00 N ATOM 485 CA ILE A 34 5.386 7.298 0.835 1.00 0.00 C ATOM 486 C ILE A 34 6.157 7.244 -0.479 1.00 0.00 C ATOM 487 O ILE A 34 7.389 7.244 -0.489 1.00 0.00 O ATOM 488 CB ILE A 34 5.457 5.919 1.517 1.00 0.00 C ATOM 489 CG1 ILE A 34 5.029 4.821 0.540 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.583 5.898 2.762 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.416 3.429 0.990 1.00 0.00 C ATOM 0 H ILE A 34 3.310 7.128 1.078 1.00 0.00 H new ATOM 0 HA ILE A 34 5.841 8.041 1.490 1.00 0.00 H new ATOM 0 HB ILE A 34 6.488 5.731 1.818 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.948 4.864 0.408 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.477 5.017 -0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.644 4.917 3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.929 6.658 3.462 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.549 6.104 2.484 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.082 2.701 0.250 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.499 3.368 1.095 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.946 3.213 1.950 1.00 0.00 H new ATOM 503 N HIS A 35 5.425 7.200 -1.587 1.00 0.00 N ATOM 504 CA HIS A 35 6.040 7.148 -2.909 1.00 0.00 C ATOM 505 C HIS A 35 5.848 8.467 -3.650 1.00 0.00 C ATOM 506 O HIS A 35 6.663 8.843 -4.493 1.00 0.00 O ATOM 507 CB HIS A 35 5.447 5.999 -3.726 1.00 0.00 C ATOM 508 CG HIS A 35 5.495 4.677 -3.023 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.665 3.980 -2.810 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.507 3.926 -2.483 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.395 2.856 -2.170 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.092 2.800 -1.959 1.00 0.00 N ATOM 0 H HIS A 35 4.405 7.199 -1.596 1.00 0.00 H new ATOM 0 HA HIS A 35 7.109 6.977 -2.779 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.411 6.234 -3.970 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.986 5.919 -4.670 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.594 4.284 -3.101 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.454 4.168 -2.467 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.116 2.110 -1.870 1.00 0.00 H new