USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 24 HIS : no HD1:sc= -3.69! C(o=-4.1!,f=-2.9!) USER MOD Set 1.2: A 27 ASN : amide:sc= -0.44 K(o=-4.1,f=-2.9) USER MOD Set 2.1: A 15 CYS SG : rot -20:sc= -1.97 USER MOD Set 2.2: A 18 CYS SG : rot -45:sc= 0.85 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.42! K(o=-11!,f=-14) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -6.24! X(o=-11!,f=-11) USER MOD Single : A 16 SER OG : rot 180:sc= 0 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00394 USER MOD Single : A 32 GLN : amide:sc= -1.18 X(o=-1.2,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0122) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.613 -5.499 1.935 1.00 0.00 N ATOM 117 CA PRO A 12 -9.049 -4.238 1.327 1.00 0.00 C ATOM 118 C PRO A 12 -7.897 -3.478 0.681 1.00 0.00 C ATOM 119 O PRO A 12 -7.981 -3.070 -0.478 1.00 0.00 O ATOM 120 CB PRO A 12 -9.612 -3.449 2.512 1.00 0.00 C ATOM 121 CG PRO A 12 -8.910 -4.003 3.704 1.00 0.00 C ATOM 122 CD PRO A 12 -8.672 -5.457 3.406 1.00 0.00 C ATOM 0 HA PRO A 12 -9.769 -4.400 0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.423 -2.381 2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.692 -3.575 2.594 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.969 -3.482 3.880 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.514 -3.883 4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.745 -5.813 3.856 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.475 -6.083 3.794 1.00 0.00 H new ATOM 130 N PHE A 13 -6.820 -3.290 1.436 1.00 0.00 N ATOM 131 CA PHE A 13 -5.650 -2.577 0.936 1.00 0.00 C ATOM 132 C PHE A 13 -4.391 -3.006 1.685 1.00 0.00 C ATOM 133 O PHE A 13 -4.456 -3.423 2.842 1.00 0.00 O ATOM 134 CB PHE A 13 -5.849 -1.066 1.074 1.00 0.00 C ATOM 135 CG PHE A 13 -7.020 -0.543 0.292 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.875 -0.179 -1.037 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.265 -0.415 0.886 1.00 0.00 C ATOM 138 CE1 PHE A 13 -7.951 0.304 -1.758 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.345 0.067 0.169 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.187 0.426 -1.155 1.00 0.00 C ATOM 0 H PHE A 13 -6.733 -3.621 2.397 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.527 -2.825 -0.118 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.986 -0.820 2.127 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.944 -0.556 0.743 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.911 -0.274 -1.515 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.394 -0.695 1.921 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.825 0.586 -2.793 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.310 0.162 0.644 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.029 0.802 -1.718 1.00 0.00 H new ATOM 150 N ILE A 14 -3.248 -2.900 1.017 1.00 0.00 N ATOM 151 CA ILE A 14 -1.974 -3.275 1.619 1.00 0.00 C ATOM 152 C ILE A 14 -0.846 -2.377 1.123 1.00 0.00 C ATOM 153 O ILE A 14 -0.748 -2.085 -0.069 1.00 0.00 O ATOM 154 CB ILE A 14 -1.619 -4.743 1.314 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.704 -5.676 1.854 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.265 -5.094 1.912 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.539 -7.114 1.415 1.00 0.00 C ATOM 0 H ILE A 14 -3.177 -2.558 0.059 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.085 -3.152 2.696 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.562 -4.871 0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.698 -5.634 2.943 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.679 -5.314 1.526 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.027 -6.134 1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.501 -4.447 1.484 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.297 -4.953 2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.344 -7.717 1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.575 -7.169 0.327 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.579 -7.494 1.766 1.00 0.00 H new ATOM 169 N CYS A 15 0.006 -1.943 2.046 1.00 0.00 N ATOM 170 CA CYS A 15 1.130 -1.079 1.704 1.00 0.00 C ATOM 171 C CYS A 15 2.125 -1.810 0.807 1.00 0.00 C ATOM 172 O CYS A 15 2.586 -2.903 1.136 1.00 0.00 O ATOM 173 CB CYS A 15 1.831 -0.594 2.974 1.00 0.00 C ATOM 174 SG CYS A 15 2.995 0.781 2.701 1.00 0.00 S ATOM 0 H CYS A 15 -0.061 -2.176 3.037 1.00 0.00 H new ATOM 0 HA CYS A 15 0.742 -0.218 1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.077 -0.280 3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.370 -1.429 3.420 1.00 0.00 H new ATOM 0 HG CYS A 15 3.334 0.820 1.446 1.00 0.00 H new ATOM 179 N SER A 16 2.451 -1.199 -0.327 1.00 0.00 N ATOM 180 CA SER A 16 3.389 -1.792 -1.273 1.00 0.00 C ATOM 181 C SER A 16 4.829 -1.481 -0.878 1.00 0.00 C ATOM 182 O SER A 16 5.734 -1.524 -1.710 1.00 0.00 O ATOM 183 CB SER A 16 3.113 -1.278 -2.687 1.00 0.00 C ATOM 184 OG SER A 16 1.976 -1.912 -3.248 1.00 0.00 O ATOM 0 H SER A 16 2.079 -0.293 -0.613 1.00 0.00 H new ATOM 0 HA SER A 16 3.251 -2.873 -1.254 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.956 -0.200 -2.661 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.983 -1.458 -3.319 1.00 0.00 H new ATOM 0 HG SER A 16 1.820 -1.565 -4.151 1.00 0.00 H new ATOM 190 N GLU A 17 5.032 -1.167 0.397 1.00 0.00 N ATOM 191 CA GLU A 17 6.362 -0.847 0.903 1.00 0.00 C ATOM 192 C GLU A 17 6.747 -1.778 2.048 1.00 0.00 C ATOM 193 O GLU A 17 7.806 -2.406 2.024 1.00 0.00 O ATOM 194 CB GLU A 17 6.417 0.608 1.373 1.00 0.00 C ATOM 195 CG GLU A 17 6.454 1.615 0.236 1.00 0.00 C ATOM 196 CD GLU A 17 7.726 1.522 -0.584 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.797 1.895 -0.063 1.00 0.00 O ATOM 198 OE2 GLU A 17 7.650 1.074 -1.748 1.00 0.00 O ATOM 0 H GLU A 17 4.293 -1.127 1.099 1.00 0.00 H new ATOM 0 HA GLU A 17 7.075 -0.985 0.090 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.548 0.812 1.999 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.299 0.746 1.998 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.594 1.455 -0.415 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.362 2.622 0.644 1.00 0.00 H new ATOM 205 N CYS A 18 5.880 -1.863 3.052 1.00 0.00 N ATOM 206 CA CYS A 18 6.128 -2.715 4.208 1.00 0.00 C ATOM 207 C CYS A 18 5.202 -3.929 4.197 1.00 0.00 C ATOM 208 O CYS A 18 5.655 -5.069 4.291 1.00 0.00 O ATOM 209 CB CYS A 18 5.933 -1.924 5.503 1.00 0.00 C ATOM 210 SG CYS A 18 4.394 -0.951 5.556 1.00 0.00 S ATOM 0 H CYS A 18 4.998 -1.351 3.088 1.00 0.00 H new ATOM 0 HA CYS A 18 7.159 -3.065 4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.941 -2.617 6.344 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.780 -1.251 5.636 1.00 0.00 H new ATOM 0 HG CYS A 18 4.232 -0.333 4.424 1.00 0.00 H new ATOM 215 N GLY A 19 3.903 -3.674 4.080 1.00 0.00 N ATOM 216 CA GLY A 19 2.934 -4.755 4.059 1.00 0.00 C ATOM 217 C GLY A 19 1.870 -4.602 5.128 1.00 0.00 C ATOM 218 O GLY A 19 1.466 -5.579 5.758 1.00 0.00 O ATOM 0 H GLY A 19 3.504 -2.739 3.999 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.457 -4.792 3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.451 -5.705 4.199 1.00 0.00 H new ATOM 222 N LYS A 20 1.416 -3.370 5.336 1.00 0.00 N ATOM 223 CA LYS A 20 0.393 -3.091 6.337 1.00 0.00 C ATOM 224 C LYS A 20 -0.972 -2.903 5.682 1.00 0.00 C ATOM 225 O LYS A 20 -1.088 -2.257 4.640 1.00 0.00 O ATOM 226 CB LYS A 20 0.763 -1.840 7.138 1.00 0.00 C ATOM 227 CG LYS A 20 0.214 -1.841 8.554 1.00 0.00 C ATOM 228 CD LYS A 20 0.611 -0.582 9.307 1.00 0.00 C ATOM 229 CE LYS A 20 0.053 -0.579 10.722 1.00 0.00 C ATOM 230 NZ LYS A 20 0.818 0.331 11.618 1.00 0.00 N ATOM 0 H LYS A 20 1.741 -2.549 4.825 1.00 0.00 H new ATOM 0 HA LYS A 20 0.338 -3.945 7.012 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.849 -1.752 7.178 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.391 -0.960 6.614 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.873 -1.921 8.524 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.583 -2.717 9.088 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.698 -0.506 9.343 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.248 0.294 8.770 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.993 -0.272 10.699 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.079 -1.592 11.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.407 0.305 12.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.811 0.023 11.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.772 1.302 11.248 1.00 0.00 H new ATOM 244 N VAL A 21 -2.003 -3.471 6.300 1.00 0.00 N ATOM 245 CA VAL A 21 -3.360 -3.364 5.778 1.00 0.00 C ATOM 246 C VAL A 21 -4.125 -2.237 6.464 1.00 0.00 C ATOM 247 O VAL A 21 -4.061 -2.081 7.683 1.00 0.00 O ATOM 248 CB VAL A 21 -4.137 -4.681 5.960 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.558 -4.540 5.437 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.415 -5.825 5.263 1.00 0.00 C ATOM 0 H VAL A 21 -1.924 -4.010 7.163 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.273 -3.146 4.714 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.189 -4.908 7.025 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.091 -5.481 5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.070 -3.749 5.985 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.532 -4.289 4.377 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.977 -6.748 5.401 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.331 -5.607 4.198 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.418 -5.940 5.689 1.00 0.00 H new ATOM 260 N PHE A 22 -4.849 -1.454 5.672 1.00 0.00 N ATOM 261 CA PHE A 22 -5.627 -0.340 6.202 1.00 0.00 C ATOM 262 C PHE A 22 -7.102 -0.485 5.839 1.00 0.00 C ATOM 263 O PHE A 22 -7.474 -1.336 5.031 1.00 0.00 O ATOM 264 CB PHE A 22 -5.087 0.988 5.667 1.00 0.00 C ATOM 265 CG PHE A 22 -3.712 1.323 6.171 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.592 0.723 5.618 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.540 2.238 7.197 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.326 1.029 6.081 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.277 2.548 7.664 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.168 1.944 7.105 1.00 0.00 C ATOM 0 H PHE A 22 -4.913 -1.570 4.661 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.535 -0.350 7.288 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.067 0.950 4.578 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.772 1.788 5.946 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.709 0.009 4.817 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.403 2.715 7.637 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.461 0.553 5.643 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.157 3.262 8.465 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.180 2.186 7.467 1.00 0.00 H new ATOM 280 N THR A 23 -7.939 0.352 6.444 1.00 0.00 N ATOM 281 CA THR A 23 -9.373 0.317 6.187 1.00 0.00 C ATOM 282 C THR A 23 -9.718 1.045 4.893 1.00 0.00 C ATOM 283 O THR A 23 -10.340 0.476 3.995 1.00 0.00 O ATOM 284 CB THR A 23 -10.167 0.949 7.346 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.795 0.337 8.586 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.664 0.790 7.126 1.00 0.00 C ATOM 0 H THR A 23 -7.648 1.063 7.116 1.00 0.00 H new ATOM 0 HA THR A 23 -9.652 -0.733 6.095 1.00 0.00 H new ATOM 0 HB THR A 23 -9.931 2.013 7.381 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.303 0.746 9.318 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.204 1.244 7.957 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.949 1.282 6.196 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.913 -0.270 7.067 1.00 0.00 H new ATOM 294 N HIS A 24 -9.310 2.307 4.803 1.00 0.00 N ATOM 295 CA HIS A 24 -9.575 3.113 3.617 1.00 0.00 C ATOM 296 C HIS A 24 -8.272 3.569 2.967 1.00 0.00 C ATOM 297 O HIS A 24 -7.324 3.951 3.653 1.00 0.00 O ATOM 298 CB HIS A 24 -10.429 4.328 3.980 1.00 0.00 C ATOM 299 CG HIS A 24 -10.211 4.816 5.379 1.00 0.00 C ATOM 300 ND1 HIS A 24 -9.447 5.924 5.679 1.00 0.00 N ATOM 301 CD2 HIS A 24 -10.664 4.342 6.563 1.00 0.00 C ATOM 302 CE1 HIS A 24 -9.437 6.109 6.987 1.00 0.00 C ATOM 303 NE2 HIS A 24 -10.169 5.162 7.547 1.00 0.00 N ATOM 0 H HIS A 24 -8.795 2.793 5.537 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.120 2.495 2.903 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.210 5.137 3.283 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.481 4.074 3.852 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.297 3.479 6.707 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.919 6.899 7.510 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.339 5.057 8.547 1.00 0.00 H new ATOM 311 N LYS A 25 -8.231 3.525 1.640 1.00 0.00 N ATOM 312 CA LYS A 25 -7.045 3.933 0.896 1.00 0.00 C ATOM 313 C LYS A 25 -6.449 5.209 1.481 1.00 0.00 C ATOM 314 O LYS A 25 -5.270 5.251 1.834 1.00 0.00 O ATOM 315 CB LYS A 25 -7.392 4.149 -0.579 1.00 0.00 C ATOM 316 CG LYS A 25 -8.508 5.155 -0.800 1.00 0.00 C ATOM 317 CD LYS A 25 -9.067 5.066 -2.211 1.00 0.00 C ATOM 318 CE LYS A 25 -9.633 6.401 -2.671 1.00 0.00 C ATOM 319 NZ LYS A 25 -9.912 6.411 -4.133 1.00 0.00 N ATOM 0 H LYS A 25 -9.006 3.210 1.057 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.305 3.137 0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.500 4.486 -1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.682 3.195 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.306 4.978 -0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.132 6.162 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.281 4.747 -2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.848 4.307 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.552 6.613 -2.125 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.928 7.197 -2.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.296 7.338 -4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.031 6.234 -4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.604 5.669 -4.359 1.00 0.00 H new ATOM 333 N THR A 26 -7.271 6.249 1.582 1.00 0.00 N ATOM 334 CA THR A 26 -6.825 7.526 2.124 1.00 0.00 C ATOM 335 C THR A 26 -5.861 7.323 3.288 1.00 0.00 C ATOM 336 O THR A 26 -4.769 7.889 3.307 1.00 0.00 O ATOM 337 CB THR A 26 -8.015 8.380 2.602 1.00 0.00 C ATOM 338 OG1 THR A 26 -9.010 8.452 1.574 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.560 9.783 2.973 1.00 0.00 C ATOM 0 H THR A 26 -8.250 6.231 1.295 1.00 0.00 H new ATOM 0 HA THR A 26 -6.312 8.049 1.317 1.00 0.00 H new ATOM 0 HB THR A 26 -8.441 7.907 3.487 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.764 8.995 1.886 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.417 10.367 3.307 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.824 9.727 3.775 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.112 10.262 2.103 1.00 0.00 H new ATOM 347 N ASN A 27 -6.272 6.511 4.256 1.00 0.00 N ATOM 348 CA ASN A 27 -5.444 6.233 5.424 1.00 0.00 C ATOM 349 C ASN A 27 -4.109 5.620 5.010 1.00 0.00 C ATOM 350 O ASN A 27 -3.049 6.050 5.466 1.00 0.00 O ATOM 351 CB ASN A 27 -6.176 5.290 6.381 1.00 0.00 C ATOM 352 CG ASN A 27 -5.780 5.514 7.828 1.00 0.00 C ATOM 353 OD1 ASN A 27 -6.611 5.873 8.662 1.00 0.00 O ATOM 354 ND2 ASN A 27 -4.504 5.304 8.132 1.00 0.00 N ATOM 0 H ASN A 27 -7.173 6.034 4.255 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.248 7.177 5.933 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.251 5.432 6.275 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.962 4.258 6.104 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.179 5.440 9.089 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.850 5.007 7.408 1.00 0.00 H new ATOM 361 N LEU A 28 -4.169 4.615 4.144 1.00 0.00 N ATOM 362 CA LEU A 28 -2.965 3.943 3.667 1.00 0.00 C ATOM 363 C LEU A 28 -2.023 4.931 2.987 1.00 0.00 C ATOM 364 O LEU A 28 -0.844 5.017 3.331 1.00 0.00 O ATOM 365 CB LEU A 28 -3.334 2.821 2.695 1.00 0.00 C ATOM 366 CG LEU A 28 -2.226 2.363 1.746 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.214 1.500 2.484 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.815 1.606 0.565 1.00 0.00 C ATOM 0 H LEU A 28 -5.038 4.247 3.758 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.453 3.515 4.528 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.667 1.960 3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.184 3.150 2.097 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.711 3.245 1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.433 1.183 1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.769 2.075 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.714 0.622 2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.012 1.288 -0.100 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.355 0.731 0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.500 2.256 0.021 1.00 0.00 H new ATOM 380 N ILE A 29 -2.552 5.676 2.022 1.00 0.00 N ATOM 381 CA ILE A 29 -1.759 6.660 1.296 1.00 0.00 C ATOM 382 C ILE A 29 -0.982 7.556 2.255 1.00 0.00 C ATOM 383 O ILE A 29 0.184 7.872 2.018 1.00 0.00 O ATOM 384 CB ILE A 29 -2.643 7.539 0.392 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.380 6.675 -0.633 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.800 8.596 -0.307 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.565 7.369 -1.268 1.00 0.00 C ATOM 0 H ILE A 29 -3.526 5.617 1.725 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.058 6.103 0.674 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.383 8.044 1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.681 6.378 -1.415 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.722 5.761 -0.147 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.439 9.209 -0.942 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.316 9.227 0.439 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.040 8.109 -0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.039 6.698 -1.984 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.284 7.642 -0.495 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.227 8.268 -1.783 1.00 0.00 H new ATOM 399 N ILE A 30 -1.636 7.960 3.339 1.00 0.00 N ATOM 400 CA ILE A 30 -1.006 8.817 4.335 1.00 0.00 C ATOM 401 C ILE A 30 0.162 8.108 5.011 1.00 0.00 C ATOM 402 O ILE A 30 1.200 8.715 5.279 1.00 0.00 O ATOM 403 CB ILE A 30 -2.013 9.263 5.412 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.130 10.098 4.783 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.306 10.051 6.505 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.308 10.326 5.705 1.00 0.00 C ATOM 0 H ILE A 30 -2.602 7.708 3.550 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.638 9.696 3.806 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.458 8.375 5.861 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.724 11.063 4.480 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.479 9.601 3.878 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.031 10.359 7.258 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.544 9.425 6.969 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.836 10.934 6.071 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.061 10.925 5.192 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.740 9.366 5.988 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.974 10.851 6.600 1.00 0.00 H new ATOM 418 N HIS A 31 -0.012 6.818 5.282 1.00 0.00 N ATOM 419 CA HIS A 31 1.030 6.024 5.924 1.00 0.00 C ATOM 420 C HIS A 31 2.192 5.778 4.967 1.00 0.00 C ATOM 421 O HIS A 31 3.355 5.937 5.336 1.00 0.00 O ATOM 422 CB HIS A 31 0.459 4.690 6.406 1.00 0.00 C ATOM 423 CG HIS A 31 1.466 3.582 6.428 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.960 3.037 7.595 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.071 2.914 5.418 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.826 2.083 7.301 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.911 1.989 5.986 1.00 0.00 N ATOM 0 H HIS A 31 -0.864 6.301 5.067 1.00 0.00 H new ATOM 0 HA HIS A 31 1.402 6.583 6.783 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.051 4.819 7.408 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.370 4.404 5.759 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.921 3.078 4.361 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.371 1.483 8.014 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.505 1.335 5.476 1.00 0.00 H new ATOM 435 N GLN A 32 1.869 5.389 3.738 1.00 0.00 N ATOM 436 CA GLN A 32 2.888 5.120 2.730 1.00 0.00 C ATOM 437 C GLN A 32 3.904 6.255 2.666 1.00 0.00 C ATOM 438 O GLN A 32 5.021 6.076 2.181 1.00 0.00 O ATOM 439 CB GLN A 32 2.239 4.923 1.359 1.00 0.00 C ATOM 440 CG GLN A 32 1.417 3.648 1.252 1.00 0.00 C ATOM 441 CD GLN A 32 0.683 3.536 -0.070 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.475 4.532 -0.764 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.287 2.320 -0.426 1.00 0.00 N ATOM 0 H GLN A 32 0.911 5.253 3.416 1.00 0.00 H new ATOM 0 HA GLN A 32 3.410 4.206 3.012 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.598 5.778 1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.018 4.908 0.596 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.073 2.786 1.373 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.695 3.616 2.068 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.481 1.523 0.180 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.211 2.183 -1.306 1.00 0.00 H new ATOM 452 N LYS A 33 3.510 7.424 3.160 1.00 0.00 N ATOM 453 CA LYS A 33 4.386 8.589 3.160 1.00 0.00 C ATOM 454 C LYS A 33 5.701 8.281 3.869 1.00 0.00 C ATOM 455 O LYS A 33 6.745 8.839 3.530 1.00 0.00 O ATOM 456 CB LYS A 33 3.694 9.773 3.840 1.00 0.00 C ATOM 457 CG LYS A 33 2.475 10.279 3.088 1.00 0.00 C ATOM 458 CD LYS A 33 2.153 11.719 3.451 1.00 0.00 C ATOM 459 CE LYS A 33 0.815 12.153 2.874 1.00 0.00 C ATOM 460 NZ LYS A 33 0.830 12.165 1.385 1.00 0.00 N ATOM 0 H LYS A 33 2.589 7.589 3.566 1.00 0.00 H new ATOM 0 HA LYS A 33 4.604 8.848 2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.394 9.479 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.409 10.589 3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.652 10.204 2.015 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.618 9.645 3.315 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.135 11.827 4.536 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.941 12.374 3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.033 11.479 3.224 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.566 13.148 3.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.083 12.515 1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.592 12.788 1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.991 11.200 1.032 1.00 0.00 H new ATOM 474 N ILE A 34 5.644 7.389 4.851 1.00 0.00 N ATOM 475 CA ILE A 34 6.831 7.005 5.605 1.00 0.00 C ATOM 476 C ILE A 34 7.859 6.330 4.703 1.00 0.00 C ATOM 477 O ILE A 34 8.983 6.052 5.124 1.00 0.00 O ATOM 478 CB ILE A 34 6.479 6.055 6.765 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.103 4.673 6.225 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.343 6.632 7.596 1.00 0.00 C ATOM 481 CD1 ILE A 34 6.026 3.607 7.295 1.00 0.00 C ATOM 0 H ILE A 34 4.788 6.918 5.144 1.00 0.00 H new ATOM 0 HA ILE A 34 7.256 7.922 6.014 1.00 0.00 H new ATOM 0 HB ILE A 34 7.354 5.948 7.406 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.140 4.739 5.719 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.836 4.373 5.476 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.106 5.949 8.412 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.645 7.596 8.006 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.463 6.765 6.967 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.755 2.654 6.840 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.995 3.513 7.785 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.272 3.885 8.032 1.00 0.00 H new ATOM 493 N HIS A 35 7.468 6.069 3.460 1.00 0.00 N ATOM 494 CA HIS A 35 8.357 5.428 2.497 1.00 0.00 C ATOM 495 C HIS A 35 8.737 6.396 1.381 1.00 0.00 C ATOM 496 O HIS A 35 9.852 6.352 0.859 1.00 0.00 O ATOM 497 CB HIS A 35 7.691 4.185 1.905 1.00 0.00 C ATOM 498 CG HIS A 35 7.212 3.213 2.939 1.00 0.00 C ATOM 499 ND1 HIS A 35 8.060 2.554 3.803 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.963 2.790 3.245 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.354 1.767 4.595 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.078 1.892 4.277 1.00 0.00 N ATOM 0 H HIS A 35 6.542 6.291 3.096 1.00 0.00 H new ATOM 0 HA HIS A 35 9.265 5.130 3.021 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.846 4.494 1.289 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.399 3.682 1.246 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.046 3.101 2.766 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.752 1.130 5.371 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.304 1.401 4.725 1.00 0.00 H new