USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 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 -157:sc= -0.971 USER MOD Set 1.2: A 14 THR OG1 : rot 92:sc= 0.682 USER MOD Set 1.3: A 17 CYS SG : rot 70:sc= 0.134 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.864 K(o=-1.1,f=-3.4) USER MOD Set 1.5: A 34 HIS : no HD1:sc= -0.127 X(o=-1.1,f=-1.2) USER MOD Set 2.1: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -154:sc= -0.214 (180deg=-1.05) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -120:sc= -0.947 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 32 LYS NZ :NH3+ 149:sc= -0.197 (180deg=-1.23) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.942 -7.172 -3.309 1.00 0.00 N ATOM 105 CA LEU A 10 -2.881 -6.528 -4.077 1.00 0.00 C ATOM 106 C LEU A 10 -1.593 -6.449 -3.264 1.00 0.00 C ATOM 107 O LEU A 10 -1.541 -5.795 -2.222 1.00 0.00 O ATOM 108 CB LEU A 10 -3.314 -5.124 -4.505 1.00 0.00 C ATOM 109 CG LEU A 10 -4.610 -5.039 -5.313 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.064 -3.594 -5.442 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.423 -5.667 -6.686 1.00 0.00 C ATOM 0 HA LEU A 10 -2.692 -7.130 -4.966 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.426 -4.511 -3.610 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.511 -4.682 -5.095 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.384 -5.595 -4.784 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.987 -3.553 -6.020 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.238 -3.177 -4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.293 -3.014 -5.949 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.355 -5.598 -7.248 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.635 -5.139 -7.223 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.145 -6.715 -6.572 1.00 0.00 H new ATOM 123 N LYS A 11 -0.552 -7.117 -3.749 1.00 0.00 N ATOM 124 CA LYS A 11 0.739 -7.121 -3.071 1.00 0.00 C ATOM 125 C LYS A 11 1.548 -5.880 -3.434 1.00 0.00 C ATOM 126 O LYS A 11 1.823 -5.626 -4.607 1.00 0.00 O ATOM 127 CB LYS A 11 1.527 -8.381 -3.437 1.00 0.00 C ATOM 128 CG LYS A 11 1.107 -9.611 -2.652 1.00 0.00 C ATOM 129 CD LYS A 11 1.548 -10.891 -3.341 1.00 0.00 C ATOM 130 CE LYS A 11 3.057 -11.070 -3.271 1.00 0.00 C ATOM 131 NZ LYS A 11 3.479 -11.728 -2.004 1.00 0.00 N ATOM 0 H LYS A 11 -0.577 -7.663 -4.610 1.00 0.00 H new ATOM 0 HA LYS A 11 0.557 -7.113 -1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.403 -8.580 -4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.588 -8.197 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.537 -9.569 -1.651 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.023 -9.615 -2.534 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.057 -11.745 -2.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.231 -10.872 -4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.392 -11.667 -4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.542 -10.098 -3.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.514 -11.832 -1.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.182 -11.146 -1.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.036 -12.667 -1.936 1.00 0.00 H new ATOM 145 N CYS A 12 1.928 -5.109 -2.420 1.00 0.00 N ATOM 146 CA CYS A 12 2.706 -3.895 -2.631 1.00 0.00 C ATOM 147 C CYS A 12 3.904 -4.167 -3.536 1.00 0.00 C ATOM 148 O CYS A 12 4.594 -5.178 -3.407 1.00 0.00 O ATOM 149 CB CYS A 12 3.183 -3.330 -1.292 1.00 0.00 C ATOM 150 SG CYS A 12 4.324 -1.918 -1.444 1.00 0.00 S ATOM 0 H CYS A 12 1.709 -5.304 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 12 2.063 -3.162 -3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.315 -3.020 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.676 -4.123 -0.730 1.00 0.00 H new ATOM 0 HG CYS A 12 5.031 -1.812 -0.358 1.00 0.00 H new ATOM 155 N PRO A 13 4.158 -3.244 -4.476 1.00 0.00 N ATOM 156 CA PRO A 13 5.272 -3.361 -5.420 1.00 0.00 C ATOM 157 C PRO A 13 6.627 -3.186 -4.743 1.00 0.00 C ATOM 158 O PRO A 13 7.620 -3.791 -5.150 1.00 0.00 O ATOM 159 CB PRO A 13 5.019 -2.222 -6.411 1.00 0.00 C ATOM 160 CG PRO A 13 4.224 -1.222 -5.644 1.00 0.00 C ATOM 161 CD PRO A 13 3.376 -2.014 -4.687 1.00 0.00 C ATOM 0 HA PRO A 13 5.311 -4.347 -5.883 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.955 -1.793 -6.769 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.474 -2.573 -7.287 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.876 -0.532 -5.109 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.604 -0.622 -6.310 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.214 -1.476 -3.753 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.393 -2.230 -5.105 1.00 0.00 H new ATOM 169 N THR A 14 6.662 -2.355 -3.705 1.00 0.00 N ATOM 170 CA THR A 14 7.895 -2.100 -2.972 1.00 0.00 C ATOM 171 C THR A 14 8.606 -3.403 -2.620 1.00 0.00 C ATOM 172 O THR A 14 8.037 -4.273 -1.961 1.00 0.00 O ATOM 173 CB THR A 14 7.626 -1.311 -1.677 1.00 0.00 C ATOM 174 OG1 THR A 14 6.921 -0.101 -1.979 1.00 0.00 O ATOM 175 CG2 THR A 14 8.928 -0.980 -0.964 1.00 0.00 C ATOM 0 H THR A 14 5.850 -1.848 -3.354 1.00 0.00 H new ATOM 0 HA THR A 14 8.533 -1.506 -3.626 1.00 0.00 H new ATOM 0 HB THR A 14 7.018 -1.932 -1.019 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.956 -0.261 -1.917 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.712 -0.423 -0.052 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.449 -1.903 -0.710 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.558 -0.376 -1.618 1.00 0.00 H new ATOM 183 N ASP A 15 9.851 -3.530 -3.064 1.00 0.00 N ATOM 184 CA ASP A 15 10.640 -4.726 -2.795 1.00 0.00 C ATOM 185 C ASP A 15 10.756 -4.974 -1.294 1.00 0.00 C ATOM 186 O ASP A 15 11.059 -4.063 -0.525 1.00 0.00 O ATOM 187 CB ASP A 15 12.034 -4.594 -3.412 1.00 0.00 C ATOM 188 CG ASP A 15 12.767 -5.919 -3.475 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.095 -6.963 -3.604 1.00 0.00 O ATOM 190 OD2 ASP A 15 14.014 -5.912 -3.393 1.00 0.00 O ATOM 0 H ASP A 15 10.336 -2.819 -3.612 1.00 0.00 H new ATOM 0 HA ASP A 15 10.130 -5.577 -3.248 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.946 -4.183 -4.418 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.621 -3.885 -2.828 1.00 0.00 H new ATOM 195 N GLY A 16 10.512 -6.215 -0.883 1.00 0.00 N ATOM 196 CA GLY A 16 10.593 -6.561 0.524 1.00 0.00 C ATOM 197 C GLY A 16 9.272 -6.375 1.243 1.00 0.00 C ATOM 198 O GLY A 16 8.862 -7.227 2.032 1.00 0.00 O ATOM 0 H GLY A 16 10.260 -6.987 -1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.914 -7.598 0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.354 -5.945 1.003 1.00 0.00 H new ATOM 202 N CYS A 17 8.604 -5.259 0.972 1.00 0.00 N ATOM 203 CA CYS A 17 7.323 -4.963 1.601 1.00 0.00 C ATOM 204 C CYS A 17 6.350 -6.126 1.429 1.00 0.00 C ATOM 205 O CYS A 17 6.116 -6.593 0.314 1.00 0.00 O ATOM 206 CB CYS A 17 6.721 -3.688 1.004 1.00 0.00 C ATOM 207 SG CYS A 17 5.426 -2.925 2.034 1.00 0.00 S ATOM 0 H CYS A 17 8.929 -4.544 0.321 1.00 0.00 H new ATOM 0 HA CYS A 17 7.496 -4.812 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.519 -2.962 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.302 -3.921 0.025 1.00 0.00 H new ATOM 0 HG CYS A 17 5.964 -2.419 3.104 1.00 0.00 H new ATOM 212 N ASP A 18 5.788 -6.589 2.539 1.00 0.00 N ATOM 213 CA ASP A 18 4.840 -7.697 2.512 1.00 0.00 C ATOM 214 C ASP A 18 3.427 -7.210 2.821 1.00 0.00 C ATOM 215 O ASP A 18 2.657 -7.896 3.493 1.00 0.00 O ATOM 216 CB ASP A 18 5.252 -8.774 3.516 1.00 0.00 C ATOM 217 CG ASP A 18 4.786 -10.157 3.106 1.00 0.00 C ATOM 218 OD1 ASP A 18 4.995 -10.529 1.932 1.00 0.00 O ATOM 219 OD2 ASP A 18 4.212 -10.867 3.958 1.00 0.00 O ATOM 0 H ASP A 18 5.972 -6.214 3.470 1.00 0.00 H new ATOM 0 HA ASP A 18 4.847 -8.125 1.509 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.337 -8.775 3.618 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.840 -8.530 4.495 1.00 0.00 H new ATOM 224 N TYR A 19 3.094 -6.024 2.326 1.00 0.00 N ATOM 225 CA TYR A 19 1.775 -5.444 2.551 1.00 0.00 C ATOM 226 C TYR A 19 0.816 -5.818 1.426 1.00 0.00 C ATOM 227 O TYR A 19 1.126 -5.644 0.247 1.00 0.00 O ATOM 228 CB TYR A 19 1.877 -3.922 2.666 1.00 0.00 C ATOM 229 CG TYR A 19 0.535 -3.229 2.737 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.120 -2.820 1.582 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.080 -2.986 3.959 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.346 -2.186 1.642 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.306 -2.354 4.029 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.935 -1.955 2.868 1.00 0.00 C ATOM 235 OH TYR A 19 -3.157 -1.325 2.932 1.00 0.00 O ATOM 0 H TYR A 19 3.719 -5.445 1.766 1.00 0.00 H new ATOM 0 HA TYR A 19 1.384 -5.847 3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.454 -3.671 3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.430 -3.538 1.809 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.337 -3.001 0.620 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.409 -3.297 4.870 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.841 -1.873 0.734 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.770 -2.173 4.987 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.433 -1.240 3.869 1.00 0.00 H new ATOM 245 N SER A 20 -0.352 -6.332 1.798 1.00 0.00 N ATOM 246 CA SER A 20 -1.357 -6.734 0.821 1.00 0.00 C ATOM 247 C SER A 20 -2.762 -6.435 1.333 1.00 0.00 C ATOM 248 O SER A 20 -3.083 -6.698 2.492 1.00 0.00 O ATOM 249 CB SER A 20 -1.223 -8.225 0.505 1.00 0.00 C ATOM 250 OG SER A 20 -1.241 -9.002 1.690 1.00 0.00 O ATOM 0 H SER A 20 -0.626 -6.480 2.769 1.00 0.00 H new ATOM 0 HA SER A 20 -1.192 -6.160 -0.091 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.037 -8.536 -0.149 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.294 -8.403 -0.036 1.00 0.00 H new ATOM 0 HG SER A 20 -1.156 -9.951 1.460 1.00 0.00 H new ATOM 256 N THR A 21 -3.599 -5.882 0.459 1.00 0.00 N ATOM 257 CA THR A 21 -4.969 -5.546 0.821 1.00 0.00 C ATOM 258 C THR A 21 -5.913 -5.734 -0.361 1.00 0.00 C ATOM 259 O THR A 21 -5.581 -5.427 -1.506 1.00 0.00 O ATOM 260 CB THR A 21 -5.077 -4.093 1.323 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.380 -3.859 1.870 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.813 -3.110 0.193 1.00 0.00 C ATOM 0 H THR A 21 -3.350 -5.658 -0.505 1.00 0.00 H new ATOM 0 HA THR A 21 -5.258 -6.223 1.624 1.00 0.00 H new ATOM 0 HB THR A 21 -4.325 -3.943 2.098 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.820 -3.139 1.371 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.895 -2.091 0.571 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.810 -3.271 -0.203 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.545 -3.263 -0.600 1.00 0.00 H new ATOM 270 N PRO A 22 -7.118 -6.251 -0.081 1.00 0.00 N ATOM 271 CA PRO A 22 -8.135 -6.491 -1.109 1.00 0.00 C ATOM 272 C PRO A 22 -8.712 -5.195 -1.668 1.00 0.00 C ATOM 273 O PRO A 22 -9.621 -5.216 -2.497 1.00 0.00 O ATOM 274 CB PRO A 22 -9.215 -7.280 -0.363 1.00 0.00 C ATOM 275 CG PRO A 22 -9.052 -6.887 1.065 1.00 0.00 C ATOM 276 CD PRO A 22 -7.582 -6.641 1.261 1.00 0.00 C ATOM 0 HA PRO A 22 -7.725 -7.015 -1.973 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.211 -7.033 -0.731 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.084 -8.354 -0.496 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.631 -5.992 1.292 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.408 -7.674 1.730 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.401 -5.854 1.993 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.070 -7.534 1.619 1.00 0.00 H new ATOM 284 N ASP A 23 -8.178 -4.069 -1.208 1.00 0.00 N ATOM 285 CA ASP A 23 -8.639 -2.763 -1.663 1.00 0.00 C ATOM 286 C ASP A 23 -7.541 -2.036 -2.433 1.00 0.00 C ATOM 287 O ASP A 23 -6.388 -1.994 -2.001 1.00 0.00 O ATOM 288 CB ASP A 23 -9.091 -1.915 -0.473 1.00 0.00 C ATOM 289 CG ASP A 23 -10.188 -0.936 -0.843 1.00 0.00 C ATOM 290 OD1 ASP A 23 -10.992 -1.258 -1.743 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.242 0.153 -0.234 1.00 0.00 O ATOM 0 H ASP A 23 -7.425 -4.035 -0.520 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.485 -2.917 -2.332 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.446 -2.570 0.322 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.237 -1.366 -0.076 1.00 0.00 H new ATOM 296 N LYS A 24 -7.904 -1.467 -3.577 1.00 0.00 N ATOM 297 CA LYS A 24 -6.951 -0.742 -4.408 1.00 0.00 C ATOM 298 C LYS A 24 -6.614 0.613 -3.795 1.00 0.00 C ATOM 299 O LYS A 24 -5.467 1.058 -3.840 1.00 0.00 O ATOM 300 CB LYS A 24 -7.515 -0.549 -5.818 1.00 0.00 C ATOM 301 CG LYS A 24 -8.797 0.266 -5.854 1.00 0.00 C ATOM 302 CD LYS A 24 -9.642 -0.077 -7.069 1.00 0.00 C ATOM 303 CE LYS A 24 -9.201 0.709 -8.294 1.00 0.00 C ATOM 304 NZ LYS A 24 -9.873 0.228 -9.533 1.00 0.00 N ATOM 0 H LYS A 24 -8.853 -1.494 -3.950 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.037 -1.332 -4.466 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.764 -0.057 -6.436 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.703 -1.527 -6.262 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.372 0.082 -4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.554 1.328 -5.867 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.569 -1.145 -7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.690 0.136 -6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.424 1.766 -8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.121 0.624 -8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.546 0.789 -10.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.640 -0.774 -9.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.903 0.333 -9.432 1.00 0.00 H new ATOM 318 N TYR A 25 -7.620 1.264 -3.221 1.00 0.00 N ATOM 319 CA TYR A 25 -7.430 2.569 -2.599 1.00 0.00 C ATOM 320 C TYR A 25 -6.491 2.470 -1.400 1.00 0.00 C ATOM 321 O TYR A 25 -5.529 3.230 -1.285 1.00 0.00 O ATOM 322 CB TYR A 25 -8.775 3.149 -2.160 1.00 0.00 C ATOM 323 CG TYR A 25 -9.509 3.880 -3.262 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.945 3.208 -4.397 1.00 0.00 C ATOM 325 CD2 TYR A 25 -9.764 5.242 -3.169 1.00 0.00 C ATOM 326 CE1 TYR A 25 -10.615 3.871 -5.406 1.00 0.00 C ATOM 327 CE2 TYR A 25 -10.434 5.914 -4.173 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.857 5.224 -5.290 1.00 0.00 C ATOM 329 OH TYR A 25 -11.524 5.890 -6.293 1.00 0.00 O ATOM 0 H TYR A 25 -8.575 0.909 -3.174 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.979 3.232 -3.337 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.406 2.341 -1.789 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.611 3.834 -1.328 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -9.757 2.149 -4.492 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.433 5.785 -2.296 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.948 3.333 -6.281 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.625 6.973 -4.084 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.613 6.836 -6.054 1.00 0.00 H new ATOM 339 N LYS A 26 -6.776 1.526 -0.510 1.00 0.00 N ATOM 340 CA LYS A 26 -5.958 1.323 0.680 1.00 0.00 C ATOM 341 C LYS A 26 -4.480 1.231 0.314 1.00 0.00 C ATOM 342 O LYS A 26 -3.620 1.745 1.030 1.00 0.00 O ATOM 343 CB LYS A 26 -6.394 0.052 1.413 1.00 0.00 C ATOM 344 CG LYS A 26 -7.699 0.206 2.174 1.00 0.00 C ATOM 345 CD LYS A 26 -7.790 -0.777 3.329 1.00 0.00 C ATOM 346 CE LYS A 26 -7.180 -0.203 4.598 1.00 0.00 C ATOM 347 NZ LYS A 26 -5.715 -0.457 4.673 1.00 0.00 N ATOM 0 H LYS A 26 -7.568 0.889 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.098 2.180 1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.498 -0.757 0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.609 -0.243 2.110 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.782 1.224 2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.538 0.050 1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.834 -1.033 3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.277 -1.701 3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.365 0.871 4.636 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.670 -0.642 5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.415 -0.469 5.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.499 -1.376 4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.206 0.295 4.167 1.00 0.00 H new ATOM 361 N LEU A 27 -4.192 0.574 -0.804 1.00 0.00 N ATOM 362 CA LEU A 27 -2.817 0.415 -1.265 1.00 0.00 C ATOM 363 C LEU A 27 -2.212 1.763 -1.646 1.00 0.00 C ATOM 364 O LEU A 27 -1.202 2.181 -1.081 1.00 0.00 O ATOM 365 CB LEU A 27 -2.766 -0.535 -2.462 1.00 0.00 C ATOM 366 CG LEU A 27 -1.372 -0.891 -2.978 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.590 -1.655 -1.921 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.469 -1.703 -4.262 1.00 0.00 C ATOM 0 H LEU A 27 -4.892 0.143 -1.408 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.233 -0.008 -0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.277 -1.458 -2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.331 -0.087 -3.280 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.840 0.035 -3.196 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.400 -1.900 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.489 -1.039 -1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.119 -2.574 -1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.467 -1.947 -4.615 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.020 -2.623 -4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.989 -1.121 -5.022 1.00 0.00 H new ATOM 380 N GLN A 28 -2.838 2.437 -2.605 1.00 0.00 N ATOM 381 CA GLN A 28 -2.361 3.738 -3.059 1.00 0.00 C ATOM 382 C GLN A 28 -1.828 4.561 -1.891 1.00 0.00 C ATOM 383 O GLN A 28 -0.711 5.075 -1.941 1.00 0.00 O ATOM 384 CB GLN A 28 -3.486 4.500 -3.763 1.00 0.00 C ATOM 385 CG GLN A 28 -3.953 3.842 -5.051 1.00 0.00 C ATOM 386 CD GLN A 28 -2.878 3.825 -6.121 1.00 0.00 C ATOM 387 OE1 GLN A 28 -2.355 4.870 -6.508 1.00 0.00 O ATOM 388 NE2 GLN A 28 -2.543 2.635 -6.605 1.00 0.00 N ATOM 0 H GLN A 28 -3.676 2.104 -3.082 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.547 3.572 -3.764 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.333 4.590 -3.083 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.145 5.512 -3.984 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.266 2.820 -4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.828 4.371 -5.429 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.003 1.794 -6.255 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.826 2.561 -7.327 1.00 0.00 H new ATOM 397 N ALA A 29 -2.634 4.681 -0.841 1.00 0.00 N ATOM 398 CA ALA A 29 -2.242 5.439 0.340 1.00 0.00 C ATOM 399 C ALA A 29 -1.043 4.799 1.031 1.00 0.00 C ATOM 400 O ALA A 29 -0.166 5.493 1.547 1.00 0.00 O ATOM 401 CB ALA A 29 -3.412 5.553 1.306 1.00 0.00 C ATOM 0 H ALA A 29 -3.563 4.263 -0.785 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.951 6.439 0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.105 6.122 2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.241 6.063 0.815 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.729 4.556 1.612 1.00 0.00 H new ATOM 407 N HIS A 30 -1.011 3.470 1.039 1.00 0.00 N ATOM 408 CA HIS A 30 0.081 2.735 1.668 1.00 0.00 C ATOM 409 C HIS A 30 1.395 2.980 0.932 1.00 0.00 C ATOM 410 O HIS A 30 2.445 3.149 1.554 1.00 0.00 O ATOM 411 CB HIS A 30 -0.231 1.239 1.694 1.00 0.00 C ATOM 412 CG HIS A 30 0.980 0.377 1.880 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.516 0.090 3.118 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.759 -0.262 0.977 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.573 -0.688 2.968 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.742 -0.917 1.678 1.00 0.00 N ATOM 0 H HIS A 30 -1.728 2.880 0.617 1.00 0.00 H new ATOM 0 HA HIS A 30 0.186 3.094 2.692 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.937 1.038 2.499 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.724 0.963 0.762 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.632 -0.258 -0.095 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.193 -1.072 3.764 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.482 -1.487 1.269 1.00 0.00 H new ATOM 424 N LEU A 31 1.330 2.997 -0.395 1.00 0.00 N ATOM 425 CA LEU A 31 2.515 3.221 -1.216 1.00 0.00 C ATOM 426 C LEU A 31 3.196 4.534 -0.843 1.00 0.00 C ATOM 427 O LEU A 31 4.348 4.773 -1.206 1.00 0.00 O ATOM 428 CB LEU A 31 2.138 3.231 -2.698 1.00 0.00 C ATOM 429 CG LEU A 31 1.306 2.046 -3.187 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.558 2.407 -4.462 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.192 0.829 -3.414 1.00 0.00 C ATOM 0 H LEU A 31 0.470 2.858 -0.925 1.00 0.00 H new ATOM 0 HA LEU A 31 3.214 2.406 -1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.585 4.147 -2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.055 3.272 -3.285 1.00 0.00 H new ATOM 0 HG LEU A 31 0.574 1.800 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.029 1.551 -4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.107 3.249 -4.268 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.273 2.681 -5.238 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.582 -0.005 -3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.948 1.064 -4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.681 0.556 -2.479 1.00 0.00 H new ATOM 443 N LYS A 32 2.477 5.381 -0.115 1.00 0.00 N ATOM 444 CA LYS A 32 3.011 6.669 0.311 1.00 0.00 C ATOM 445 C LYS A 32 3.848 6.519 1.577 1.00 0.00 C ATOM 446 O LYS A 32 4.742 7.323 1.842 1.00 0.00 O ATOM 447 CB LYS A 32 1.872 7.662 0.553 1.00 0.00 C ATOM 448 CG LYS A 32 1.108 8.031 -0.706 1.00 0.00 C ATOM 449 CD LYS A 32 0.539 9.437 -0.622 1.00 0.00 C ATOM 450 CE LYS A 32 -0.740 9.473 0.201 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.906 8.953 -0.565 1.00 0.00 N ATOM 0 H LYS A 32 1.522 5.198 0.193 1.00 0.00 H new ATOM 0 HA LYS A 32 3.653 7.049 -0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.178 7.236 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.281 8.569 0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.770 7.956 -1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.298 7.319 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.278 10.104 -0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.337 9.810 -1.626 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.606 8.881 1.106 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.940 10.497 0.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.579 8.505 0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.375 9.739 -1.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.580 8.252 -1.260 1.00 0.00 H new ATOM 465 N VAL A 33 3.552 5.484 2.357 1.00 0.00 N ATOM 466 CA VAL A 33 4.279 5.228 3.595 1.00 0.00 C ATOM 467 C VAL A 33 5.768 5.037 3.329 1.00 0.00 C ATOM 468 O VAL A 33 6.590 5.132 4.241 1.00 0.00 O ATOM 469 CB VAL A 33 3.734 3.981 4.318 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.232 4.099 4.527 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.074 2.721 3.536 1.00 0.00 C ATOM 0 H VAL A 33 2.814 4.810 2.154 1.00 0.00 H new ATOM 0 HA VAL A 33 4.136 6.101 4.232 1.00 0.00 H new ATOM 0 HB VAL A 33 4.209 3.913 5.297 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.865 3.209 5.039 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.017 4.980 5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.736 4.192 3.561 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.682 1.850 4.061 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.628 2.778 2.543 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.156 2.631 3.443 1.00 0.00 H new ATOM 481 N HIS A 34 6.109 4.768 2.073 1.00 0.00 N ATOM 482 CA HIS A 34 7.500 4.564 1.685 1.00 0.00 C ATOM 483 C HIS A 34 8.139 5.878 1.245 1.00 0.00 C ATOM 484 O HIS A 34 9.246 6.215 1.667 1.00 0.00 O ATOM 485 CB HIS A 34 7.593 3.536 0.558 1.00 0.00 C ATOM 486 CG HIS A 34 6.813 2.285 0.823 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.110 1.416 1.852 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.740 1.759 0.187 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.254 0.410 1.836 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.412 0.594 0.835 1.00 0.00 N ATOM 0 H HIS A 34 5.441 4.686 1.306 1.00 0.00 H new ATOM 0 HA HIS A 34 8.042 4.189 2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.235 3.989 -0.366 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.640 3.275 0.400 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.236 2.178 -0.671 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.244 -0.422 2.525 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.643 -0.028 0.584 1.00 0.00 H new