USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -161:sc= -1.41 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.344 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.33 K(o=-5,f=-4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.6 K(o=-5,f=-6.2) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0636 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.63 X(o=-1.6,f=-2.1!) USER MOD Single : A 30 LYS NZ :NH3+ 162:sc= -0.0235 (180deg=-0.229) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -10.078 -0.629 -6.123 1.00 0.00 N ATOM 125 CA PRO A 12 -9.842 -0.193 -7.503 1.00 0.00 C ATOM 126 C PRO A 12 -8.578 0.650 -7.636 1.00 0.00 C ATOM 127 O PRO A 12 -8.226 1.089 -8.731 1.00 0.00 O ATOM 128 CB PRO A 12 -11.081 0.647 -7.826 1.00 0.00 C ATOM 129 CG PRO A 12 -11.566 1.131 -6.503 1.00 0.00 C ATOM 130 CD PRO A 12 -11.241 0.041 -5.519 1.00 0.00 C ATOM 0 HA PRO A 12 -9.694 -1.036 -8.177 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.834 1.479 -8.486 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.841 0.053 -8.333 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.077 2.065 -6.226 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.638 1.327 -6.528 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.005 0.446 -4.535 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.078 -0.646 -5.389 1.00 0.00 H new ATOM 138 N TYR A 13 -7.900 0.872 -6.516 1.00 0.00 N ATOM 139 CA TYR A 13 -6.675 1.664 -6.508 1.00 0.00 C ATOM 140 C TYR A 13 -5.488 0.827 -6.041 1.00 0.00 C ATOM 141 O TYR A 13 -5.536 0.199 -4.983 1.00 0.00 O ATOM 142 CB TYR A 13 -6.840 2.886 -5.604 1.00 0.00 C ATOM 143 CG TYR A 13 -8.082 3.696 -5.899 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.386 4.089 -7.197 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.952 4.067 -4.881 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.520 4.830 -7.471 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.088 4.806 -5.147 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.368 5.185 -6.443 1.00 0.00 C ATOM 149 OH TYR A 13 -11.499 5.921 -6.713 1.00 0.00 O ATOM 0 H TYR A 13 -8.177 0.515 -5.602 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.481 1.998 -7.527 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.869 2.557 -4.565 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.965 3.527 -5.711 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.725 3.811 -8.005 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.736 3.772 -3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.741 5.129 -8.485 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.754 5.086 -4.344 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.988 6.086 -5.880 1.00 0.00 H new ATOM 159 N ILE A 14 -4.424 0.825 -6.837 1.00 0.00 N ATOM 160 CA ILE A 14 -3.224 0.068 -6.505 1.00 0.00 C ATOM 161 C ILE A 14 -1.967 0.803 -6.958 1.00 0.00 C ATOM 162 O ILE A 14 -1.797 1.092 -8.143 1.00 0.00 O ATOM 163 CB ILE A 14 -3.246 -1.332 -7.147 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.470 -2.117 -6.669 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.966 -2.086 -6.819 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.724 -3.381 -7.460 1.00 0.00 C ATOM 0 H ILE A 14 -4.369 1.339 -7.716 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.208 -0.039 -5.420 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.310 -1.218 -8.229 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.338 -2.376 -5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.350 -1.476 -6.731 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.997 -3.073 -7.280 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.109 -1.533 -7.204 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.873 -2.193 -5.738 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.606 -3.886 -7.066 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.888 -3.128 -8.507 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.861 -4.042 -7.377 1.00 0.00 H new ATOM 178 N CYS A 15 -1.088 1.101 -6.008 1.00 0.00 N ATOM 179 CA CYS A 15 0.155 1.801 -6.308 1.00 0.00 C ATOM 180 C CYS A 15 1.105 0.907 -7.100 1.00 0.00 C ATOM 181 O CYS A 15 2.047 0.340 -6.546 1.00 0.00 O ATOM 182 CB CYS A 15 0.830 2.263 -5.015 1.00 0.00 C ATOM 183 SG CYS A 15 2.298 3.309 -5.276 1.00 0.00 S ATOM 0 H CYS A 15 -1.213 0.868 -5.023 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.086 2.673 -6.915 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.105 2.815 -4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.120 1.386 -4.436 1.00 0.00 H new ATOM 0 HG CYS A 15 3.024 3.315 -4.198 1.00 0.00 H new ATOM 188 N ALA A 16 0.852 0.787 -8.399 1.00 0.00 N ATOM 189 CA ALA A 16 1.685 -0.035 -9.267 1.00 0.00 C ATOM 190 C ALA A 16 3.165 0.174 -8.967 1.00 0.00 C ATOM 191 O ALA A 16 3.936 -0.783 -8.900 1.00 0.00 O ATOM 192 CB ALA A 16 1.392 0.274 -10.728 1.00 0.00 C ATOM 0 H ALA A 16 0.076 1.249 -8.873 1.00 0.00 H new ATOM 0 HA ALA A 16 1.446 -1.081 -9.073 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.022 -0.348 -11.365 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.343 0.066 -10.941 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.601 1.325 -10.927 1.00 0.00 H new ATOM 198 N GLU A 17 3.556 1.432 -8.787 1.00 0.00 N ATOM 199 CA GLU A 17 4.945 1.766 -8.495 1.00 0.00 C ATOM 200 C GLU A 17 5.595 0.687 -7.635 1.00 0.00 C ATOM 201 O GLU A 17 6.615 0.108 -8.010 1.00 0.00 O ATOM 202 CB GLU A 17 5.029 3.119 -7.785 1.00 0.00 C ATOM 203 CG GLU A 17 5.022 4.306 -8.734 1.00 0.00 C ATOM 204 CD GLU A 17 5.243 5.625 -8.020 1.00 0.00 C ATOM 205 OE1 GLU A 17 4.606 5.846 -6.969 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.054 6.437 -8.513 1.00 0.00 O ATOM 0 H GLU A 17 2.931 2.236 -8.838 1.00 0.00 H new ATOM 0 HA GLU A 17 5.484 1.826 -9.441 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.190 3.211 -7.096 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.939 3.149 -7.185 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.799 4.170 -9.486 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.069 4.338 -9.262 1.00 0.00 H new ATOM 213 N CYS A 18 4.997 0.421 -6.478 1.00 0.00 N ATOM 214 CA CYS A 18 5.516 -0.587 -5.562 1.00 0.00 C ATOM 215 C CYS A 18 4.592 -1.800 -5.508 1.00 0.00 C ATOM 216 O CYS A 18 5.038 -2.940 -5.627 1.00 0.00 O ATOM 217 CB CYS A 18 5.683 0.004 -4.161 1.00 0.00 C ATOM 218 SG CYS A 18 4.158 0.725 -3.472 1.00 0.00 S ATOM 0 H CYS A 18 4.152 0.890 -6.153 1.00 0.00 H new ATOM 0 HA CYS A 18 6.490 -0.910 -5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.039 -0.777 -3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.454 0.774 -4.192 1.00 0.00 H new ATOM 0 HG CYS A 18 3.643 1.553 -4.331 1.00 0.00 H new ATOM 223 N GLY A 19 3.299 -1.545 -5.328 1.00 0.00 N ATOM 224 CA GLY A 19 2.332 -2.625 -5.261 1.00 0.00 C ATOM 225 C GLY A 19 1.508 -2.588 -3.989 1.00 0.00 C ATOM 226 O GLY A 19 1.400 -3.588 -3.280 1.00 0.00 O ATOM 0 H GLY A 19 2.904 -0.610 -5.227 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.667 -2.567 -6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.854 -3.580 -5.325 1.00 0.00 H new ATOM 230 N LYS A 20 0.925 -1.430 -3.698 1.00 0.00 N ATOM 231 CA LYS A 20 0.106 -1.264 -2.503 1.00 0.00 C ATOM 232 C LYS A 20 -1.364 -1.095 -2.870 1.00 0.00 C ATOM 233 O LYS A 20 -1.700 -0.376 -3.811 1.00 0.00 O ATOM 234 CB LYS A 20 0.584 -0.054 -1.696 1.00 0.00 C ATOM 235 CG LYS A 20 0.160 -0.090 -0.238 1.00 0.00 C ATOM 236 CD LYS A 20 1.089 0.740 0.633 1.00 0.00 C ATOM 237 CE LYS A 20 0.996 0.330 2.095 1.00 0.00 C ATOM 238 NZ LYS A 20 -0.202 0.914 2.759 1.00 0.00 N ATOM 0 H LYS A 20 1.005 -0.592 -4.274 1.00 0.00 H new ATOM 0 HA LYS A 20 0.209 -2.163 -1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.671 0.001 -1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.197 0.855 -2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.859 0.285 -0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.154 -1.121 0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.116 0.624 0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.837 1.796 0.533 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.957 -0.757 2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.895 0.651 2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.230 0.611 3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.152 1.952 2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.062 0.587 2.274 1.00 0.00 H new ATOM 252 N ALA A 21 -2.237 -1.760 -2.120 1.00 0.00 N ATOM 253 CA ALA A 21 -3.672 -1.680 -2.365 1.00 0.00 C ATOM 254 C ALA A 21 -4.313 -0.588 -1.516 1.00 0.00 C ATOM 255 O ALA A 21 -4.070 -0.500 -0.312 1.00 0.00 O ATOM 256 CB ALA A 21 -4.330 -3.023 -2.086 1.00 0.00 C ATOM 0 H ALA A 21 -1.975 -2.360 -1.338 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.824 -1.424 -3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.401 -2.949 -2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.899 -3.782 -2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.162 -3.302 -1.046 1.00 0.00 H new ATOM 262 N PHE A 22 -5.134 0.243 -2.150 1.00 0.00 N ATOM 263 CA PHE A 22 -5.810 1.331 -1.453 1.00 0.00 C ATOM 264 C PHE A 22 -7.308 1.314 -1.742 1.00 0.00 C ATOM 265 O PHE A 22 -7.785 0.533 -2.566 1.00 0.00 O ATOM 266 CB PHE A 22 -5.214 2.678 -1.867 1.00 0.00 C ATOM 267 CG PHE A 22 -3.868 2.951 -1.259 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.759 3.338 0.067 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.713 2.821 -2.012 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.522 3.589 0.631 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.473 3.071 -1.454 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.378 3.457 -0.131 1.00 0.00 C ATOM 0 H PHE A 22 -5.347 0.184 -3.146 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.663 1.190 -0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.126 2.709 -2.953 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.901 3.474 -1.580 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.651 3.445 0.667 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.782 2.521 -3.047 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.450 3.888 1.666 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.580 2.965 -2.052 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.411 3.655 0.307 1.00 0.00 H new ATOM 282 N THR A 23 -8.046 2.182 -1.057 1.00 0.00 N ATOM 283 CA THR A 23 -9.490 2.267 -1.237 1.00 0.00 C ATOM 284 C THR A 23 -9.910 3.672 -1.654 1.00 0.00 C ATOM 285 O THR A 23 -10.779 3.841 -2.509 1.00 0.00 O ATOM 286 CB THR A 23 -10.241 1.880 0.051 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.898 2.783 1.108 1.00 0.00 O ATOM 288 CG2 THR A 23 -9.905 0.455 0.466 1.00 0.00 C ATOM 0 H THR A 23 -7.667 2.836 -0.372 1.00 0.00 H new ATOM 0 HA THR A 23 -9.752 1.563 -2.027 1.00 0.00 H new ATOM 0 HB THR A 23 -11.311 1.942 -0.146 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.381 2.531 1.923 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.447 0.204 1.378 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.194 -0.233 -0.329 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.833 0.372 0.646 1.00 0.00 H new ATOM 296 N ILE A 24 -9.288 4.676 -1.045 1.00 0.00 N ATOM 297 CA ILE A 24 -9.597 6.066 -1.355 1.00 0.00 C ATOM 298 C ILE A 24 -8.603 6.639 -2.360 1.00 0.00 C ATOM 299 O ILE A 24 -7.415 6.773 -2.067 1.00 0.00 O ATOM 300 CB ILE A 24 -9.590 6.941 -0.088 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.372 6.256 1.035 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.174 8.313 -0.388 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.170 6.897 2.390 1.00 0.00 C ATOM 0 H ILE A 24 -8.567 4.553 -0.334 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.597 6.077 -1.789 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.559 7.072 0.240 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.434 6.272 0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.073 5.209 1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.162 8.919 0.518 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.579 8.801 -1.160 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.201 8.203 -0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.754 6.360 3.137 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.114 6.857 2.657 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.496 7.936 2.353 1.00 0.00 H new ATOM 315 N ARG A 25 -9.098 6.977 -3.546 1.00 0.00 N ATOM 316 CA ARG A 25 -8.254 7.537 -4.595 1.00 0.00 C ATOM 317 C ARG A 25 -7.233 8.509 -4.011 1.00 0.00 C ATOM 318 O ARG A 25 -6.085 8.558 -4.451 1.00 0.00 O ATOM 319 CB ARG A 25 -9.111 8.250 -5.643 1.00 0.00 C ATOM 320 CG ARG A 25 -8.307 8.828 -6.796 1.00 0.00 C ATOM 321 CD ARG A 25 -7.911 7.752 -7.794 1.00 0.00 C ATOM 322 NE ARG A 25 -7.214 8.307 -8.951 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.819 7.581 -9.990 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.052 6.276 -10.017 1.00 0.00 N ATOM 325 NH2 ARG A 25 -6.190 8.159 -11.005 1.00 0.00 N ATOM 0 H ARG A 25 -10.079 6.873 -3.805 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.718 6.716 -5.071 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.845 7.548 -6.039 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.667 9.054 -5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.893 9.596 -7.301 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.411 9.314 -6.409 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.271 7.020 -7.302 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.803 7.222 -8.128 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.020 9.308 -8.961 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.536 5.828 -9.239 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.748 5.720 -10.816 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.009 9.163 -10.988 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.887 7.600 -11.802 1.00 0.00 H new ATOM 339 N SER A 26 -7.660 9.281 -3.016 1.00 0.00 N ATOM 340 CA SER A 26 -6.785 10.254 -2.374 1.00 0.00 C ATOM 341 C SER A 26 -5.677 9.556 -1.593 1.00 0.00 C ATOM 342 O SER A 26 -4.504 9.909 -1.708 1.00 0.00 O ATOM 343 CB SER A 26 -7.592 11.159 -1.440 1.00 0.00 C ATOM 344 OG SER A 26 -6.995 12.439 -1.329 1.00 0.00 O ATOM 0 H SER A 26 -8.607 9.251 -2.638 1.00 0.00 H new ATOM 0 HA SER A 26 -6.327 10.864 -3.153 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.610 11.260 -1.817 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.661 10.700 -0.454 1.00 0.00 H new ATOM 0 HG SER A 26 -7.530 12.999 -0.728 1.00 0.00 H new ATOM 350 N ASN A 27 -6.058 8.563 -0.796 1.00 0.00 N ATOM 351 CA ASN A 27 -5.097 7.814 0.006 1.00 0.00 C ATOM 352 C ASN A 27 -3.880 7.424 -0.828 1.00 0.00 C ATOM 353 O ASN A 27 -2.745 7.483 -0.354 1.00 0.00 O ATOM 354 CB ASN A 27 -5.754 6.561 0.588 1.00 0.00 C ATOM 355 CG ASN A 27 -4.889 5.889 1.637 1.00 0.00 C ATOM 356 OD1 ASN A 27 -3.752 6.297 1.874 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.425 4.852 2.270 1.00 0.00 N ATOM 0 H ASN A 27 -7.025 8.258 -0.688 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.765 8.454 0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.714 6.829 1.030 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.959 5.855 -0.216 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.890 4.359 2.985 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.371 4.548 2.041 1.00 0.00 H new ATOM 364 N LEU A 28 -4.125 7.025 -2.071 1.00 0.00 N ATOM 365 CA LEU A 28 -3.049 6.625 -2.972 1.00 0.00 C ATOM 366 C LEU A 28 -2.198 7.826 -3.371 1.00 0.00 C ATOM 367 O LEU A 28 -0.975 7.807 -3.231 1.00 0.00 O ATOM 368 CB LEU A 28 -3.626 5.956 -4.221 1.00 0.00 C ATOM 369 CG LEU A 28 -2.639 5.698 -5.360 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.602 4.666 -4.944 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.376 5.242 -6.611 1.00 0.00 C ATOM 0 H LEU A 28 -5.059 6.970 -2.478 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.414 5.912 -2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.068 5.004 -3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.435 6.579 -4.602 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.123 6.631 -5.586 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.908 4.495 -5.767 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.053 5.031 -4.076 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.101 3.731 -4.690 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.658 5.063 -7.411 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.919 4.321 -6.398 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.080 6.015 -6.921 1.00 0.00 H new ATOM 383 N ILE A 29 -2.854 8.870 -3.867 1.00 0.00 N ATOM 384 CA ILE A 29 -2.158 10.081 -4.283 1.00 0.00 C ATOM 385 C ILE A 29 -1.092 10.479 -3.268 1.00 0.00 C ATOM 386 O ILE A 29 0.061 10.725 -3.625 1.00 0.00 O ATOM 387 CB ILE A 29 -3.136 11.256 -4.471 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.124 10.950 -5.598 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.372 12.539 -4.762 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.355 11.830 -5.577 1.00 0.00 C ATOM 0 H ILE A 29 -3.866 8.901 -3.990 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.682 9.859 -5.238 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.699 11.393 -3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.618 11.069 -6.556 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.432 9.907 -5.527 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.077 13.360 -4.892 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.705 12.762 -3.929 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.786 12.415 -5.673 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.011 11.558 -6.404 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.884 11.693 -4.634 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.058 12.874 -5.678 1.00 0.00 H new ATOM 402 N LYS A 30 -1.483 10.538 -2.000 1.00 0.00 N ATOM 403 CA LYS A 30 -0.562 10.903 -0.930 1.00 0.00 C ATOM 404 C LYS A 30 0.592 9.909 -0.844 1.00 0.00 C ATOM 405 O LYS A 30 1.756 10.300 -0.749 1.00 0.00 O ATOM 406 CB LYS A 30 -1.300 10.961 0.409 1.00 0.00 C ATOM 407 CG LYS A 30 -0.409 11.343 1.579 1.00 0.00 C ATOM 408 CD LYS A 30 -1.162 11.283 2.897 1.00 0.00 C ATOM 409 CE LYS A 30 -0.469 12.104 3.973 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.589 13.567 3.719 1.00 0.00 N ATOM 0 H LYS A 30 -2.433 10.337 -1.688 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.154 11.888 -1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.115 11.681 0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.750 9.989 0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.449 10.672 1.618 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.019 12.350 1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.178 11.652 2.754 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.243 10.246 3.224 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.902 11.868 4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.585 11.828 4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.386 14.089 4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.090 13.848 2.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.555 13.786 3.401 1.00 0.00 H new ATOM 424 N HIS A 31 0.262 8.622 -0.879 1.00 0.00 N ATOM 425 CA HIS A 31 1.272 7.571 -0.806 1.00 0.00 C ATOM 426 C HIS A 31 2.360 7.791 -1.853 1.00 0.00 C ATOM 427 O HIS A 31 3.550 7.707 -1.550 1.00 0.00 O ATOM 428 CB HIS A 31 0.626 6.200 -1.005 1.00 0.00 C ATOM 429 CG HIS A 31 1.615 5.102 -1.252 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.051 4.246 -0.262 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.253 4.723 -2.384 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.915 3.388 -0.775 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.055 3.656 -2.061 1.00 0.00 N ATOM 0 H HIS A 31 -0.696 8.281 -0.957 1.00 0.00 H new ATOM 0 HA HIS A 31 1.730 7.608 0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.035 5.954 -0.122 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.065 6.252 -1.847 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.753 4.271 0.713 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.150 5.175 -3.359 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.421 2.601 -0.235 1.00 0.00 H new ATOM 441 N GLN A 32 1.943 8.072 -3.083 1.00 0.00 N ATOM 442 CA GLN A 32 2.883 8.302 -4.174 1.00 0.00 C ATOM 443 C GLN A 32 4.026 9.207 -3.726 1.00 0.00 C ATOM 444 O GLN A 32 5.107 9.199 -4.316 1.00 0.00 O ATOM 445 CB GLN A 32 2.164 8.923 -5.372 1.00 0.00 C ATOM 446 CG GLN A 32 1.478 7.903 -6.266 1.00 0.00 C ATOM 447 CD GLN A 32 0.803 8.538 -7.466 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.541 9.741 -7.480 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.516 7.731 -8.481 1.00 0.00 N ATOM 0 H GLN A 32 0.961 8.146 -3.349 1.00 0.00 H new ATOM 0 HA GLN A 32 3.301 7.340 -4.469 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.422 9.634 -5.011 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.884 9.487 -5.965 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.213 7.175 -6.610 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.736 7.356 -5.684 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.751 6.740 -8.427 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.060 8.102 -9.315 1.00 0.00 H new ATOM 458 N LYS A 33 3.780 9.987 -2.679 1.00 0.00 N ATOM 459 CA LYS A 33 4.788 10.899 -2.150 1.00 0.00 C ATOM 460 C LYS A 33 6.122 10.184 -1.962 1.00 0.00 C ATOM 461 O LYS A 33 7.158 10.649 -2.439 1.00 0.00 O ATOM 462 CB LYS A 33 4.322 11.490 -0.818 1.00 0.00 C ATOM 463 CG LYS A 33 3.248 12.554 -0.967 1.00 0.00 C ATOM 464 CD LYS A 33 3.843 13.894 -1.367 1.00 0.00 C ATOM 465 CE LYS A 33 2.937 15.048 -0.967 1.00 0.00 C ATOM 466 NZ LYS A 33 3.109 15.418 0.465 1.00 0.00 N ATOM 0 H LYS A 33 2.891 10.006 -2.180 1.00 0.00 H new ATOM 0 HA LYS A 33 4.926 11.706 -2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.941 10.687 -0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.180 11.921 -0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.523 12.238 -1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.707 12.661 -0.027 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.818 14.015 -0.896 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.005 13.914 -2.445 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.153 15.913 -1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.898 14.774 -1.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.474 16.208 0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.879 14.600 1.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.094 15.704 0.634 1.00 0.00 H new ATOM 480 N ILE A 34 6.090 9.053 -1.266 1.00 0.00 N ATOM 481 CA ILE A 34 7.296 8.274 -1.018 1.00 0.00 C ATOM 482 C ILE A 34 8.009 7.934 -2.323 1.00 0.00 C ATOM 483 O ILE A 34 9.195 7.602 -2.327 1.00 0.00 O ATOM 484 CB ILE A 34 6.979 6.969 -0.264 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.142 6.037 -1.143 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.252 7.272 1.037 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.369 4.570 -0.855 1.00 0.00 C ATOM 0 H ILE A 34 5.241 8.656 -0.864 1.00 0.00 H new ATOM 0 HA ILE A 34 7.948 8.891 -0.400 1.00 0.00 H new ATOM 0 HB ILE A 34 7.917 6.468 -0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.086 6.268 -1.001 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.373 6.233 -2.190 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.035 6.340 1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.880 7.902 1.667 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.319 7.792 0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.743 3.969 -1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.417 4.324 -1.025 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.110 4.359 0.183 1.00 0.00 H new ATOM 499 N HIS A 35 7.278 8.020 -3.430 1.00 0.00 N ATOM 500 CA HIS A 35 7.841 7.724 -4.743 1.00 0.00 C ATOM 501 C HIS A 35 8.238 9.007 -5.466 1.00 0.00 C ATOM 502 O HIS A 35 8.379 9.026 -6.689 1.00 0.00 O ATOM 503 CB HIS A 35 6.835 6.940 -5.587 1.00 0.00 C ATOM 504 CG HIS A 35 6.568 5.560 -5.070 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.473 4.525 -5.183 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.489 5.046 -4.434 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.961 3.435 -4.640 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.758 3.724 -4.177 1.00 0.00 N ATOM 0 H HIS A 35 6.295 8.292 -3.444 1.00 0.00 H new ATOM 0 HA HIS A 35 8.735 7.117 -4.599 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.896 7.493 -5.626 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.206 6.871 -6.609 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.585 5.577 -4.177 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.444 2.471 -4.584 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.131 3.072 -3.706 1.00 0.00 H new ATOM 516 N THR A 36 8.417 10.080 -4.701 1.00 0.00 N ATOM 517 CA THR A 36 8.796 11.368 -5.269 1.00 0.00 C ATOM 518 C THR A 36 10.111 11.864 -4.678 1.00 0.00 C ATOM 519 O THR A 36 10.241 13.034 -4.319 1.00 0.00 O ATOM 520 CB THR A 36 7.707 12.430 -5.029 1.00 0.00 C ATOM 521 OG1 THR A 36 6.409 11.838 -5.156 1.00 0.00 O ATOM 522 CG2 THR A 36 7.844 13.579 -6.017 1.00 0.00 C ATOM 0 H THR A 36 8.306 10.082 -3.687 1.00 0.00 H new ATOM 0 HA THR A 36 8.916 11.217 -6.342 1.00 0.00 H new ATOM 0 HB THR A 36 7.830 12.823 -4.020 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.722 12.519 -5.000 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.064 14.316 -5.828 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.822 14.046 -5.898 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.745 13.199 -7.034 1.00 0.00 H new