USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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 12 CYS SG : rot 104:sc= -1.03 USER MOD Set 1.2: A 14 THR OG1 : rot 87:sc= -0.766 USER MOD Set 1.3: A 17 CYS SG : rot -150:sc= 0.154 USER MOD Set 1.4: A 30 HIS : no HE2:sc= -0.234 K(o=-3.9,f=-7.4) USER MOD Set 1.5: A 34 HIS : no HD1:sc= -1.98 K(o=-3.9,f=-6) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 130:sc= -0.903 USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.0704 (180deg=-0.394) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 146:sc= -0.823 (180deg=-2.06!) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.817 -7.166 -3.614 1.00 0.00 N ATOM 105 CA LEU A 10 -2.785 -6.299 -4.172 1.00 0.00 C ATOM 106 C LEU A 10 -1.576 -6.223 -3.245 1.00 0.00 C ATOM 107 O LEU A 10 -1.646 -5.643 -2.161 1.00 0.00 O ATOM 108 CB LEU A 10 -3.346 -4.896 -4.413 1.00 0.00 C ATOM 109 CG LEU A 10 -4.577 -4.811 -5.315 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.103 -3.385 -5.367 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.249 -5.312 -6.714 1.00 0.00 C ATOM 0 HA LEU A 10 -2.464 -6.724 -5.123 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.597 -4.456 -3.448 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.558 -4.281 -4.849 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.355 -5.449 -4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.979 -3.344 -6.014 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.378 -3.062 -4.363 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.330 -2.726 -5.762 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.137 -5.244 -7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.454 -4.701 -7.142 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.920 -6.350 -6.661 1.00 0.00 H new ATOM 123 N LYS A 11 -0.467 -6.813 -3.678 1.00 0.00 N ATOM 124 CA LYS A 11 0.759 -6.810 -2.890 1.00 0.00 C ATOM 125 C LYS A 11 1.591 -5.565 -3.181 1.00 0.00 C ATOM 126 O LYS A 11 1.803 -5.205 -4.340 1.00 0.00 O ATOM 127 CB LYS A 11 1.582 -8.067 -3.185 1.00 0.00 C ATOM 128 CG LYS A 11 0.887 -9.357 -2.784 1.00 0.00 C ATOM 129 CD LYS A 11 1.373 -10.533 -3.613 1.00 0.00 C ATOM 130 CE LYS A 11 2.721 -11.041 -3.124 1.00 0.00 C ATOM 131 NZ LYS A 11 2.576 -11.979 -1.976 1.00 0.00 N ATOM 0 H LYS A 11 -0.392 -7.300 -4.571 1.00 0.00 H new ATOM 0 HA LYS A 11 0.483 -6.802 -1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.807 -8.102 -4.251 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.535 -7.999 -2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.068 -9.556 -1.728 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.190 -9.244 -2.907 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.641 -11.339 -3.567 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.453 -10.234 -4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.238 -11.544 -3.941 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.342 -10.196 -2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.516 -12.303 -1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.105 -11.492 -1.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.005 -12.798 -2.267 1.00 0.00 H new ATOM 145 N CYS A 12 2.062 -4.913 -2.124 1.00 0.00 N ATOM 146 CA CYS A 12 2.872 -3.709 -2.266 1.00 0.00 C ATOM 147 C CYS A 12 4.142 -3.998 -3.061 1.00 0.00 C ATOM 148 O CYS A 12 4.804 -5.019 -2.871 1.00 0.00 O ATOM 149 CB CYS A 12 3.236 -3.149 -0.889 1.00 0.00 C ATOM 150 SG CYS A 12 4.406 -1.754 -0.940 1.00 0.00 S ATOM 0 H CYS A 12 1.897 -5.198 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 12 2.285 -2.968 -2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.324 -2.826 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.666 -3.948 -0.286 1.00 0.00 H new ATOM 0 HG CYS A 12 3.766 -0.643 -0.727 1.00 0.00 H new ATOM 155 N PRO A 13 4.490 -3.080 -3.974 1.00 0.00 N ATOM 156 CA PRO A 13 5.683 -3.213 -4.816 1.00 0.00 C ATOM 157 C PRO A 13 6.974 -3.055 -4.021 1.00 0.00 C ATOM 158 O PRO A 13 7.991 -3.674 -4.339 1.00 0.00 O ATOM 159 CB PRO A 13 5.533 -2.072 -5.826 1.00 0.00 C ATOM 160 CG PRO A 13 4.687 -1.061 -5.132 1.00 0.00 C ATOM 161 CD PRO A 13 3.747 -1.839 -4.254 1.00 0.00 C ATOM 0 HA PRO A 13 5.751 -4.200 -5.274 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.502 -1.656 -6.100 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.062 -2.417 -6.747 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.299 -0.380 -4.541 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.137 -0.453 -5.850 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.511 -1.297 -3.338 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.802 -2.041 -4.757 1.00 0.00 H new ATOM 169 N THR A 14 6.929 -2.223 -2.986 1.00 0.00 N ATOM 170 CA THR A 14 8.095 -1.984 -2.146 1.00 0.00 C ATOM 171 C THR A 14 8.819 -3.286 -1.826 1.00 0.00 C ATOM 172 O THR A 14 8.310 -4.124 -1.080 1.00 0.00 O ATOM 173 CB THR A 14 7.705 -1.289 -0.827 1.00 0.00 C ATOM 174 OG1 THR A 14 7.058 -0.042 -1.103 1.00 0.00 O ATOM 175 CG2 THR A 14 8.931 -1.049 0.042 1.00 0.00 C ATOM 0 H THR A 14 6.096 -1.703 -2.709 1.00 0.00 H new ATOM 0 HA THR A 14 8.761 -1.330 -2.709 1.00 0.00 H new ATOM 0 HB THR A 14 7.019 -1.942 -0.287 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.098 -0.193 -1.233 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.631 -0.557 0.967 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.404 -2.003 0.275 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.638 -0.414 -0.493 1.00 0.00 H new ATOM 183 N ASP A 15 10.009 -3.451 -2.393 1.00 0.00 N ATOM 184 CA ASP A 15 10.804 -4.653 -2.166 1.00 0.00 C ATOM 185 C ASP A 15 10.794 -5.040 -0.691 1.00 0.00 C ATOM 186 O ASP A 15 11.015 -4.203 0.183 1.00 0.00 O ATOM 187 CB ASP A 15 12.242 -4.435 -2.640 1.00 0.00 C ATOM 188 CG ASP A 15 12.341 -4.293 -4.146 1.00 0.00 C ATOM 189 OD1 ASP A 15 11.395 -3.749 -4.753 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.363 -4.727 -4.717 1.00 0.00 O ATOM 0 H ASP A 15 10.445 -2.768 -3.013 1.00 0.00 H new ATOM 0 HA ASP A 15 10.360 -5.467 -2.739 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.646 -3.540 -2.167 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.859 -5.273 -2.316 1.00 0.00 H new ATOM 195 N GLY A 16 10.535 -6.317 -0.421 1.00 0.00 N ATOM 196 CA GLY A 16 10.500 -6.793 0.949 1.00 0.00 C ATOM 197 C GLY A 16 9.143 -6.599 1.595 1.00 0.00 C ATOM 198 O GLY A 16 8.605 -7.518 2.215 1.00 0.00 O ATOM 0 H GLY A 16 10.349 -7.029 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.761 -7.851 0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.255 -6.267 1.533 1.00 0.00 H new ATOM 202 N CYS A 17 8.587 -5.401 1.453 1.00 0.00 N ATOM 203 CA CYS A 17 7.285 -5.088 2.030 1.00 0.00 C ATOM 204 C CYS A 17 6.281 -6.201 1.742 1.00 0.00 C ATOM 205 O CYS A 17 6.117 -6.622 0.597 1.00 0.00 O ATOM 206 CB CYS A 17 6.764 -3.760 1.475 1.00 0.00 C ATOM 207 SG CYS A 17 5.547 -2.933 2.549 1.00 0.00 S ATOM 0 H CYS A 17 9.018 -4.630 0.943 1.00 0.00 H new ATOM 0 HA CYS A 17 7.405 -5.001 3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.608 -3.089 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.310 -3.939 0.500 1.00 0.00 H new ATOM 0 HG CYS A 17 4.722 -2.242 1.819 1.00 0.00 H new ATOM 212 N ASP A 18 5.612 -6.671 2.788 1.00 0.00 N ATOM 213 CA ASP A 18 4.623 -7.734 2.649 1.00 0.00 C ATOM 214 C ASP A 18 3.225 -7.222 2.980 1.00 0.00 C ATOM 215 O ASP A 18 2.464 -7.880 3.691 1.00 0.00 O ATOM 216 CB ASP A 18 4.977 -8.912 3.558 1.00 0.00 C ATOM 217 CG ASP A 18 3.952 -10.027 3.486 1.00 0.00 C ATOM 218 OD1 ASP A 18 3.298 -10.164 2.432 1.00 0.00 O ATOM 219 OD2 ASP A 18 3.804 -10.762 4.485 1.00 0.00 O ATOM 0 H ASP A 18 5.736 -6.333 3.742 1.00 0.00 H new ATOM 0 HA ASP A 18 4.631 -8.071 1.612 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.955 -9.303 3.277 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.057 -8.562 4.587 1.00 0.00 H new ATOM 224 N TYR A 19 2.893 -6.045 2.463 1.00 0.00 N ATOM 225 CA TYR A 19 1.588 -5.443 2.707 1.00 0.00 C ATOM 226 C TYR A 19 0.635 -5.719 1.547 1.00 0.00 C ATOM 227 O TYR A 19 0.924 -5.384 0.399 1.00 0.00 O ATOM 228 CB TYR A 19 1.730 -3.934 2.916 1.00 0.00 C ATOM 229 CG TYR A 19 0.407 -3.205 2.981 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.214 -2.746 1.826 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.223 -2.975 4.199 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.422 -2.078 1.881 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.432 -2.310 4.263 1.00 0.00 C ATOM 234 CZ TYR A 19 -2.027 -1.863 3.102 1.00 0.00 C ATOM 235 OH TYR A 19 -3.231 -1.200 3.161 1.00 0.00 O ATOM 0 H TYR A 19 3.510 -5.488 1.872 1.00 0.00 H new ATOM 0 HA TYR A 19 1.173 -5.891 3.610 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.280 -3.754 3.839 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.325 -3.517 2.103 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.256 -2.914 0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.241 -3.322 5.110 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.890 -1.726 0.973 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.909 -2.141 5.217 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.522 -1.132 4.094 1.00 0.00 H new ATOM 245 N SER A 20 -0.503 -6.331 1.858 1.00 0.00 N ATOM 246 CA SER A 20 -1.498 -6.656 0.843 1.00 0.00 C ATOM 247 C SER A 20 -2.905 -6.335 1.339 1.00 0.00 C ATOM 248 O SER A 20 -3.198 -6.449 2.530 1.00 0.00 O ATOM 249 CB SER A 20 -1.405 -8.135 0.462 1.00 0.00 C ATOM 250 OG SER A 20 -1.651 -8.967 1.583 1.00 0.00 O ATOM 0 H SER A 20 -0.759 -6.612 2.805 1.00 0.00 H new ATOM 0 HA SER A 20 -1.294 -6.047 -0.038 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.126 -8.357 -0.325 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.416 -8.348 0.057 1.00 0.00 H new ATOM 0 HG SER A 20 -1.587 -9.907 1.313 1.00 0.00 H new ATOM 256 N THR A 21 -3.773 -5.931 0.417 1.00 0.00 N ATOM 257 CA THR A 21 -5.148 -5.592 0.759 1.00 0.00 C ATOM 258 C THR A 21 -6.042 -5.611 -0.476 1.00 0.00 C ATOM 259 O THR A 21 -5.645 -5.198 -1.566 1.00 0.00 O ATOM 260 CB THR A 21 -5.237 -4.204 1.421 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.590 -3.925 1.796 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.733 -3.122 0.478 1.00 0.00 C ATOM 0 H THR A 21 -3.548 -5.831 -0.573 1.00 0.00 H new ATOM 0 HA THR A 21 -5.493 -6.346 1.466 1.00 0.00 H new ATOM 0 HB THR A 21 -4.608 -4.210 2.311 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.616 -3.630 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.805 -2.151 0.967 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.693 -3.321 0.218 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.339 -3.118 -0.428 1.00 0.00 H new ATOM 270 N PRO A 22 -7.279 -6.100 -0.305 1.00 0.00 N ATOM 271 CA PRO A 22 -8.256 -6.183 -1.395 1.00 0.00 C ATOM 272 C PRO A 22 -8.754 -4.809 -1.833 1.00 0.00 C ATOM 273 O PRO A 22 -9.454 -4.684 -2.838 1.00 0.00 O ATOM 274 CB PRO A 22 -9.400 -6.997 -0.785 1.00 0.00 C ATOM 275 CG PRO A 22 -9.288 -6.767 0.683 1.00 0.00 C ATOM 276 CD PRO A 22 -7.820 -6.609 0.967 1.00 0.00 C ATOM 0 HA PRO A 22 -7.828 -6.630 -2.293 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.367 -6.667 -1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.306 -8.055 -1.028 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.841 -5.877 0.982 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.706 -7.604 1.242 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.642 -5.913 1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.361 -7.557 1.248 1.00 0.00 H new ATOM 284 N ASP A 23 -8.388 -3.783 -1.073 1.00 0.00 N ATOM 285 CA ASP A 23 -8.797 -2.418 -1.383 1.00 0.00 C ATOM 286 C ASP A 23 -7.753 -1.723 -2.252 1.00 0.00 C ATOM 287 O ASP A 23 -6.676 -1.361 -1.777 1.00 0.00 O ATOM 288 CB ASP A 23 -9.018 -1.623 -0.095 1.00 0.00 C ATOM 289 CG ASP A 23 -10.445 -1.721 0.407 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.082 -2.771 0.183 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.925 -0.747 1.024 1.00 0.00 O ATOM 0 H ASP A 23 -7.809 -3.870 -0.238 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.734 -2.463 -1.937 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.339 -1.988 0.675 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.768 -0.576 -0.270 1.00 0.00 H new ATOM 296 N LYS A 24 -8.079 -1.540 -3.527 1.00 0.00 N ATOM 297 CA LYS A 24 -7.170 -0.888 -4.463 1.00 0.00 C ATOM 298 C LYS A 24 -6.850 0.533 -4.010 1.00 0.00 C ATOM 299 O LYS A 24 -5.864 1.126 -4.447 1.00 0.00 O ATOM 300 CB LYS A 24 -7.782 -0.862 -5.865 1.00 0.00 C ATOM 301 CG LYS A 24 -8.906 0.148 -6.020 1.00 0.00 C ATOM 302 CD LYS A 24 -10.256 -0.464 -5.686 1.00 0.00 C ATOM 303 CE LYS A 24 -11.393 0.509 -5.960 1.00 0.00 C ATOM 304 NZ LYS A 24 -11.466 0.884 -7.399 1.00 0.00 N ATOM 0 H LYS A 24 -8.966 -1.834 -3.936 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.242 -1.460 -4.488 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.000 -0.636 -6.590 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.162 -1.855 -6.105 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.721 1.002 -5.368 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.919 0.525 -7.043 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.401 -1.370 -6.274 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.273 -0.759 -4.637 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.338 0.060 -5.653 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.256 1.407 -5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.402 1.287 -7.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.731 1.589 -7.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.316 0.039 -7.986 1.00 0.00 H new ATOM 318 N TYR A 25 -7.688 1.072 -3.132 1.00 0.00 N ATOM 319 CA TYR A 25 -7.494 2.424 -2.621 1.00 0.00 C ATOM 320 C TYR A 25 -6.603 2.416 -1.383 1.00 0.00 C ATOM 321 O TYR A 25 -5.783 3.313 -1.187 1.00 0.00 O ATOM 322 CB TYR A 25 -8.843 3.064 -2.288 1.00 0.00 C ATOM 323 CG TYR A 25 -9.587 3.574 -3.501 1.00 0.00 C ATOM 324 CD1 TYR A 25 -8.950 4.365 -4.450 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.927 3.265 -3.699 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.627 4.834 -5.559 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.611 3.729 -4.807 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.957 4.513 -5.733 1.00 0.00 C ATOM 329 OH TYR A 25 -11.634 4.977 -6.838 1.00 0.00 O ATOM 0 H TYR A 25 -8.508 0.594 -2.759 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.002 3.011 -3.396 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.465 2.333 -1.772 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.682 3.891 -1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.908 4.617 -4.318 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.443 2.652 -2.975 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.117 5.449 -6.286 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.652 3.479 -4.946 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.561 4.660 -6.811 1.00 0.00 H new ATOM 339 N LYS A 26 -6.770 1.395 -0.549 1.00 0.00 N ATOM 340 CA LYS A 26 -5.981 1.265 0.670 1.00 0.00 C ATOM 341 C LYS A 26 -4.494 1.158 0.347 1.00 0.00 C ATOM 342 O LYS A 26 -3.649 1.659 1.090 1.00 0.00 O ATOM 343 CB LYS A 26 -6.431 0.038 1.466 1.00 0.00 C ATOM 344 CG LYS A 26 -7.716 0.256 2.245 1.00 0.00 C ATOM 345 CD LYS A 26 -7.974 -0.877 3.224 1.00 0.00 C ATOM 346 CE LYS A 26 -9.291 -0.688 3.961 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.677 -1.905 4.728 1.00 0.00 N ATOM 0 H LYS A 26 -7.445 0.645 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.140 2.159 1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.569 -0.799 0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.639 -0.245 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.658 1.200 2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.553 0.337 1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.989 -1.826 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.157 -0.930 3.944 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.208 0.159 4.642 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.076 -0.446 3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.580 -1.736 5.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.781 -2.708 4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.940 -2.122 5.429 1.00 0.00 H new ATOM 361 N LEU A 27 -4.181 0.502 -0.765 1.00 0.00 N ATOM 362 CA LEU A 27 -2.795 0.330 -1.188 1.00 0.00 C ATOM 363 C LEU A 27 -2.176 1.667 -1.582 1.00 0.00 C ATOM 364 O LEU A 27 -1.157 2.077 -1.028 1.00 0.00 O ATOM 365 CB LEU A 27 -2.717 -0.647 -2.361 1.00 0.00 C ATOM 366 CG LEU A 27 -1.311 -1.003 -2.846 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.591 -1.858 -1.814 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.374 -1.721 -4.186 1.00 0.00 C ATOM 0 H LEU A 27 -4.868 0.080 -1.390 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.232 -0.076 -0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.225 -1.568 -2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.272 -0.223 -3.198 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.749 -0.079 -2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.408 -2.102 -2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.513 -1.308 -0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.151 -2.778 -1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.364 -1.966 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.954 -2.638 -4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.849 -1.074 -4.924 1.00 0.00 H new ATOM 380 N GLN A 28 -2.801 2.343 -2.541 1.00 0.00 N ATOM 381 CA GLN A 28 -2.312 3.634 -3.009 1.00 0.00 C ATOM 382 C GLN A 28 -1.748 4.454 -1.852 1.00 0.00 C ATOM 383 O GLN A 28 -0.603 4.902 -1.897 1.00 0.00 O ATOM 384 CB GLN A 28 -3.435 4.410 -3.699 1.00 0.00 C ATOM 385 CG GLN A 28 -3.761 3.897 -5.093 1.00 0.00 C ATOM 386 CD GLN A 28 -4.289 4.986 -6.006 1.00 0.00 C ATOM 387 OE1 GLN A 28 -5.494 5.237 -6.059 1.00 0.00 O ATOM 388 NE2 GLN A 28 -3.389 5.640 -6.730 1.00 0.00 N ATOM 0 H GLN A 28 -3.647 2.018 -3.009 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.512 3.452 -3.727 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.333 4.359 -3.083 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.153 5.461 -3.764 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.865 3.461 -5.534 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.501 3.100 -5.019 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.401 5.399 -6.654 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.686 6.384 -7.362 1.00 0.00 H new ATOM 397 N ALA A 29 -2.561 4.645 -0.818 1.00 0.00 N ATOM 398 CA ALA A 29 -2.142 5.409 0.351 1.00 0.00 C ATOM 399 C ALA A 29 -0.933 4.768 1.022 1.00 0.00 C ATOM 400 O ALA A 29 -0.029 5.461 1.490 1.00 0.00 O ATOM 401 CB ALA A 29 -3.292 5.533 1.339 1.00 0.00 C ATOM 0 H ALA A 29 -3.513 4.282 -0.766 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.853 6.406 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.966 6.106 2.207 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.129 6.043 0.861 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.607 4.539 1.657 1.00 0.00 H new ATOM 407 N HIS A 30 -0.921 3.439 1.066 1.00 0.00 N ATOM 408 CA HIS A 30 0.178 2.704 1.680 1.00 0.00 C ATOM 409 C HIS A 30 1.487 2.966 0.941 1.00 0.00 C ATOM 410 O HIS A 30 2.529 3.187 1.560 1.00 0.00 O ATOM 411 CB HIS A 30 -0.124 1.205 1.689 1.00 0.00 C ATOM 412 CG HIS A 30 1.060 0.357 2.039 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.408 0.049 3.337 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.978 -0.250 1.251 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.489 -0.710 3.332 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.855 -0.906 2.079 1.00 0.00 N ATOM 0 H HIS A 30 -1.660 2.850 0.683 1.00 0.00 H new ATOM 0 HA HIS A 30 0.285 3.052 2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.925 1.008 2.402 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.493 0.911 0.706 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.909 0.359 4.171 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.014 -0.223 0.172 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.989 -1.103 4.205 1.00 0.00 H new ATOM 424 N LEU A 31 1.427 2.939 -0.386 1.00 0.00 N ATOM 425 CA LEU A 31 2.608 3.173 -1.210 1.00 0.00 C ATOM 426 C LEU A 31 3.281 4.490 -0.836 1.00 0.00 C ATOM 427 O LEU A 31 4.443 4.723 -1.170 1.00 0.00 O ATOM 428 CB LEU A 31 2.226 3.185 -2.691 1.00 0.00 C ATOM 429 CG LEU A 31 1.431 1.978 -3.189 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.004 2.179 -4.635 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.250 0.703 -3.046 1.00 0.00 C ATOM 0 H LEU A 31 0.573 2.757 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 31 3.313 2.362 -1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.643 4.085 -2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.140 3.261 -3.281 1.00 0.00 H new ATOM 0 HG LEU A 31 0.534 1.881 -2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.439 1.310 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.379 3.069 -4.709 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.887 2.303 -5.261 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.668 -0.146 -3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.165 0.790 -3.633 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.505 0.550 -1.997 1.00 0.00 H new ATOM 443 N LYS A 32 2.544 5.348 -0.139 1.00 0.00 N ATOM 444 CA LYS A 32 3.069 6.640 0.285 1.00 0.00 C ATOM 445 C LYS A 32 3.943 6.492 1.526 1.00 0.00 C ATOM 446 O LYS A 32 4.923 7.217 1.698 1.00 0.00 O ATOM 447 CB LYS A 32 1.921 7.612 0.569 1.00 0.00 C ATOM 448 CG LYS A 32 0.922 7.723 -0.570 1.00 0.00 C ATOM 449 CD LYS A 32 1.349 8.771 -1.585 1.00 0.00 C ATOM 450 CE LYS A 32 0.884 10.161 -1.181 1.00 0.00 C ATOM 451 NZ LYS A 32 1.770 10.764 -0.147 1.00 0.00 N ATOM 0 H LYS A 32 1.580 5.171 0.144 1.00 0.00 H new ATOM 0 HA LYS A 32 3.682 7.038 -0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.398 7.290 1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.335 8.599 0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.822 6.756 -1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.059 7.980 -0.171 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.435 8.764 -1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.940 8.519 -2.563 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.860 10.806 -2.060 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.135 10.106 -0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.826 11.792 -0.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.382 10.570 0.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.722 10.351 -0.222 1.00 0.00 H new ATOM 465 N VAL A 33 3.582 5.548 2.390 1.00 0.00 N ATOM 466 CA VAL A 33 4.335 5.303 3.614 1.00 0.00 C ATOM 467 C VAL A 33 5.819 5.120 3.319 1.00 0.00 C ATOM 468 O VAL A 33 6.661 5.257 4.207 1.00 0.00 O ATOM 469 CB VAL A 33 3.812 4.058 4.355 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.298 4.114 4.492 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.244 2.790 3.634 1.00 0.00 C ATOM 0 H VAL A 33 2.772 4.940 2.264 1.00 0.00 H new ATOM 0 HA VAL A 33 4.200 6.178 4.250 1.00 0.00 H new ATOM 0 HB VAL A 33 4.242 4.045 5.356 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.947 3.226 5.018 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.016 5.004 5.055 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.844 4.152 3.502 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.866 1.920 4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.843 2.793 2.620 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.332 2.747 3.594 1.00 0.00 H new ATOM 481 N HIS A 34 6.134 4.810 2.065 1.00 0.00 N ATOM 482 CA HIS A 34 7.518 4.609 1.652 1.00 0.00 C ATOM 483 C HIS A 34 8.106 5.894 1.079 1.00 0.00 C ATOM 484 O HIS A 34 8.960 6.530 1.698 1.00 0.00 O ATOM 485 CB HIS A 34 7.606 3.488 0.616 1.00 0.00 C ATOM 486 CG HIS A 34 6.869 2.245 1.014 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.284 1.420 2.038 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.738 1.691 0.520 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.441 0.410 2.155 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.493 0.551 1.247 1.00 0.00 N ATOM 0 H HIS A 34 5.450 4.693 1.318 1.00 0.00 H new ATOM 0 HA HIS A 34 8.096 4.326 2.532 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.208 3.849 -0.332 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.654 3.241 0.448 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.140 2.073 -0.294 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.515 -0.395 2.872 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.706 -0.083 1.108 1.00 0.00 H new