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 125:sc= -0.183 USER MOD Set 1.2: A 14 THR OG1 : rot 89:sc= -1.01! USER MOD Set 1.3: A 17 CYS SG : rot 70:sc= 0.226 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.53 K(o=-5.3,f=-9.2) USER MOD Set 1.5: A 34 HIS : no HD1:sc= -2.78! X(o=-5.3!,f=-5.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot -53:sc= 1.17 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 140:sc= -0.823 USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= 0.084 (180deg=0) 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 :FLIP amide:sc= -0.905 F(o=-2.5!,f=-0.91) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.728 -7.492 -3.395 1.00 0.00 N ATOM 105 CA LEU A 10 -2.798 -6.580 -4.052 1.00 0.00 C ATOM 106 C LEU A 10 -1.524 -6.415 -3.230 1.00 0.00 C ATOM 107 O LEU A 10 -1.517 -5.732 -2.206 1.00 0.00 O ATOM 108 CB LEU A 10 -3.458 -5.217 -4.270 1.00 0.00 C ATOM 109 CG LEU A 10 -4.686 -5.204 -5.181 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.528 -3.964 -4.924 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.266 -5.272 -6.643 1.00 0.00 C ATOM 0 HA LEU A 10 -2.531 -7.007 -5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.747 -4.816 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.714 -4.538 -4.687 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.291 -6.082 -4.956 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.397 -3.972 -5.581 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.858 -3.957 -3.885 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.932 -3.073 -5.121 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.153 -5.262 -7.277 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.639 -4.413 -6.882 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.705 -6.190 -6.818 1.00 0.00 H new ATOM 123 N LYS A 11 -0.446 -7.043 -3.687 1.00 0.00 N ATOM 124 CA LYS A 11 0.836 -6.964 -2.997 1.00 0.00 C ATOM 125 C LYS A 11 1.589 -5.698 -3.392 1.00 0.00 C ATOM 126 O LYS A 11 1.706 -5.376 -4.575 1.00 0.00 O ATOM 127 CB LYS A 11 1.686 -8.196 -3.316 1.00 0.00 C ATOM 128 CG LYS A 11 1.352 -9.405 -2.459 1.00 0.00 C ATOM 129 CD LYS A 11 1.996 -10.669 -3.002 1.00 0.00 C ATOM 130 CE LYS A 11 1.593 -11.892 -2.193 1.00 0.00 C ATOM 131 NZ LYS A 11 1.958 -13.160 -2.883 1.00 0.00 N ATOM 0 H LYS A 11 -0.435 -7.613 -4.533 1.00 0.00 H new ATOM 0 HA LYS A 11 0.642 -6.931 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.552 -8.457 -4.366 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.738 -7.946 -3.182 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.691 -9.233 -1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.271 -9.535 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.705 -10.808 -4.043 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.081 -10.562 -2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.077 -11.857 -1.217 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.518 -11.872 -2.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.666 -13.969 -2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.476 -13.206 -3.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.987 -13.192 -3.029 1.00 0.00 H new ATOM 145 N CYS A 12 2.099 -4.983 -2.394 1.00 0.00 N ATOM 146 CA CYS A 12 2.842 -3.753 -2.636 1.00 0.00 C ATOM 147 C CYS A 12 4.084 -4.024 -3.481 1.00 0.00 C ATOM 148 O CYS A 12 4.817 -4.988 -3.259 1.00 0.00 O ATOM 149 CB CYS A 12 3.245 -3.106 -1.309 1.00 0.00 C ATOM 150 SG CYS A 12 4.223 -1.580 -1.493 1.00 0.00 S ATOM 0 H CYS A 12 2.011 -5.235 -1.410 1.00 0.00 H new ATOM 0 HA CYS A 12 2.194 -3.069 -3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.344 -2.881 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.820 -3.825 -0.726 1.00 0.00 H new ATOM 0 HG CYS A 12 3.644 -0.613 -0.846 1.00 0.00 H new ATOM 155 N PRO A 13 4.327 -3.154 -4.472 1.00 0.00 N ATOM 156 CA PRO A 13 5.480 -3.277 -5.369 1.00 0.00 C ATOM 157 C PRO A 13 6.799 -2.989 -4.661 1.00 0.00 C ATOM 158 O PRO A 13 7.836 -3.560 -5.000 1.00 0.00 O ATOM 159 CB PRO A 13 5.208 -2.222 -6.444 1.00 0.00 C ATOM 160 CG PRO A 13 4.338 -1.214 -5.774 1.00 0.00 C ATOM 161 CD PRO A 13 3.495 -1.982 -4.793 1.00 0.00 C ATOM 0 HA PRO A 13 5.584 -4.288 -5.762 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.134 -1.771 -6.800 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.713 -2.659 -7.311 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.937 -0.458 -5.266 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.714 -0.692 -6.500 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.274 -1.391 -3.904 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.539 -2.275 -5.227 1.00 0.00 H new ATOM 169 N THR A 14 6.753 -2.100 -3.674 1.00 0.00 N ATOM 170 CA THR A 14 7.945 -1.735 -2.918 1.00 0.00 C ATOM 171 C THR A 14 8.829 -2.951 -2.665 1.00 0.00 C ATOM 172 O THR A 14 8.365 -3.973 -2.158 1.00 0.00 O ATOM 173 CB THR A 14 7.579 -1.091 -1.568 1.00 0.00 C ATOM 174 OG1 THR A 14 6.770 0.071 -1.782 1.00 0.00 O ATOM 175 CG2 THR A 14 8.831 -0.707 -0.794 1.00 0.00 C ATOM 0 H THR A 14 5.903 -1.619 -3.379 1.00 0.00 H new ATOM 0 HA THR A 14 8.492 -1.010 -3.521 1.00 0.00 H new ATOM 0 HB THR A 14 7.019 -1.821 -0.983 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.825 -0.188 -1.806 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.547 -0.254 0.156 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.430 -1.598 -0.606 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.414 0.007 -1.376 1.00 0.00 H new ATOM 183 N ASP A 15 10.103 -2.834 -3.020 1.00 0.00 N ATOM 184 CA ASP A 15 11.053 -3.924 -2.830 1.00 0.00 C ATOM 185 C ASP A 15 11.301 -4.176 -1.346 1.00 0.00 C ATOM 186 O ASP A 15 12.020 -3.423 -0.690 1.00 0.00 O ATOM 187 CB ASP A 15 12.374 -3.607 -3.534 1.00 0.00 C ATOM 188 CG ASP A 15 12.193 -3.358 -5.018 1.00 0.00 C ATOM 189 OD1 ASP A 15 11.987 -4.338 -5.764 1.00 0.00 O ATOM 190 OD2 ASP A 15 12.257 -2.182 -5.434 1.00 0.00 O ATOM 0 H ASP A 15 10.502 -1.995 -3.441 1.00 0.00 H new ATOM 0 HA ASP A 15 10.625 -4.826 -3.267 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.826 -2.729 -3.074 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.068 -4.435 -3.389 1.00 0.00 H new ATOM 195 N GLY A 16 10.699 -5.240 -0.822 1.00 0.00 N ATOM 196 CA GLY A 16 10.866 -5.571 0.581 1.00 0.00 C ATOM 197 C GLY A 16 9.682 -5.141 1.423 1.00 0.00 C ATOM 198 O GLY A 16 9.850 -4.636 2.533 1.00 0.00 O ATOM 0 H GLY A 16 10.099 -5.878 -1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.009 -6.647 0.683 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.770 -5.093 0.959 1.00 0.00 H new ATOM 202 N CYS A 17 8.479 -5.338 0.894 1.00 0.00 N ATOM 203 CA CYS A 17 7.261 -4.965 1.603 1.00 0.00 C ATOM 204 C CYS A 17 6.249 -6.108 1.583 1.00 0.00 C ATOM 205 O CYS A 17 5.963 -6.680 0.531 1.00 0.00 O ATOM 206 CB CYS A 17 6.644 -3.713 0.976 1.00 0.00 C ATOM 207 SG CYS A 17 5.445 -2.858 2.049 1.00 0.00 S ATOM 0 H CYS A 17 8.322 -5.754 -0.024 1.00 0.00 H new ATOM 0 HA CYS A 17 7.524 -4.753 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.443 -3.018 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.149 -3.992 0.046 1.00 0.00 H new ATOM 0 HG CYS A 17 6.071 -2.304 3.044 1.00 0.00 H new ATOM 212 N ASP A 18 5.711 -6.434 2.753 1.00 0.00 N ATOM 213 CA ASP A 18 4.730 -7.506 2.872 1.00 0.00 C ATOM 214 C ASP A 18 3.340 -6.943 3.151 1.00 0.00 C ATOM 215 O ASP A 18 2.609 -7.458 3.998 1.00 0.00 O ATOM 216 CB ASP A 18 5.134 -8.475 3.984 1.00 0.00 C ATOM 217 CG ASP A 18 4.894 -7.902 5.367 1.00 0.00 C ATOM 218 OD1 ASP A 18 5.133 -6.691 5.557 1.00 0.00 O ATOM 219 OD2 ASP A 18 4.467 -8.665 6.258 1.00 0.00 O ATOM 0 H ASP A 18 5.938 -5.971 3.633 1.00 0.00 H new ATOM 0 HA ASP A 18 4.700 -8.044 1.925 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.572 -9.403 3.876 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.189 -8.727 3.877 1.00 0.00 H new ATOM 224 N TYR A 19 2.982 -5.883 2.435 1.00 0.00 N ATOM 225 CA TYR A 19 1.681 -5.247 2.609 1.00 0.00 C ATOM 226 C TYR A 19 0.727 -5.645 1.487 1.00 0.00 C ATOM 227 O TYR A 19 1.057 -5.532 0.306 1.00 0.00 O ATOM 228 CB TYR A 19 1.835 -3.726 2.647 1.00 0.00 C ATOM 229 CG TYR A 19 0.517 -2.985 2.673 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.166 -2.702 1.497 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.045 -2.569 3.874 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.370 -2.024 1.516 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.249 -1.893 3.902 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.908 -1.622 2.721 1.00 0.00 C ATOM 235 OH TYR A 19 -3.107 -0.948 2.744 1.00 0.00 O ATOM 0 H TYR A 19 3.574 -5.446 1.729 1.00 0.00 H new ATOM 0 HA TYR A 19 1.262 -5.587 3.556 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.415 -3.450 3.527 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.406 -3.405 1.776 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.251 -3.017 0.552 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.468 -2.778 4.801 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.887 -1.810 0.592 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.673 -1.578 4.844 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.060 -0.177 2.141 1.00 0.00 H new ATOM 245 N SER A 20 -0.459 -6.111 1.865 1.00 0.00 N ATOM 246 CA SER A 20 -1.462 -6.530 0.893 1.00 0.00 C ATOM 247 C SER A 20 -2.863 -6.143 1.356 1.00 0.00 C ATOM 248 O SER A 20 -3.125 -6.032 2.555 1.00 0.00 O ATOM 249 CB SER A 20 -1.386 -8.041 0.668 1.00 0.00 C ATOM 250 OG SER A 20 -1.359 -8.739 1.901 1.00 0.00 O ATOM 0 H SER A 20 -0.749 -6.208 2.838 1.00 0.00 H new ATOM 0 HA SER A 20 -1.255 -6.019 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.244 -8.368 0.080 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.493 -8.282 0.091 1.00 0.00 H new ATOM 0 HG SER A 20 -1.312 -9.703 1.730 1.00 0.00 H new ATOM 256 N THR A 21 -3.761 -5.937 0.398 1.00 0.00 N ATOM 257 CA THR A 21 -5.135 -5.561 0.706 1.00 0.00 C ATOM 258 C THR A 21 -6.030 -5.698 -0.520 1.00 0.00 C ATOM 259 O THR A 21 -5.633 -5.395 -1.646 1.00 0.00 O ATOM 260 CB THR A 21 -5.218 -4.115 1.229 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.576 -3.783 1.537 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.671 -3.136 0.202 1.00 0.00 C ATOM 0 H THR A 21 -3.561 -6.024 -0.598 1.00 0.00 H new ATOM 0 HA THR A 21 -5.482 -6.241 1.484 1.00 0.00 H new ATOM 0 HB THR A 21 -4.613 -4.043 2.133 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.605 -3.257 2.364 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.740 -2.121 0.594 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.628 -3.374 -0.008 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.252 -3.210 -0.717 1.00 0.00 H new ATOM 270 N PRO A 22 -7.269 -6.164 -0.301 1.00 0.00 N ATOM 271 CA PRO A 22 -8.247 -6.351 -1.377 1.00 0.00 C ATOM 272 C PRO A 22 -8.741 -5.025 -1.946 1.00 0.00 C ATOM 273 O PRO A 22 -9.370 -4.990 -3.004 1.00 0.00 O ATOM 274 CB PRO A 22 -9.392 -7.098 -0.689 1.00 0.00 C ATOM 275 CG PRO A 22 -9.279 -6.725 0.749 1.00 0.00 C ATOM 276 CD PRO A 22 -7.809 -6.545 1.015 1.00 0.00 C ATOM 0 HA PRO A 22 -7.822 -6.885 -2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.358 -6.805 -1.099 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.301 -8.175 -0.827 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.829 -5.808 0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.699 -7.502 1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.627 -5.773 1.763 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.352 -7.462 1.387 1.00 0.00 H new ATOM 284 N ASP A 23 -8.453 -3.938 -1.239 1.00 0.00 N ATOM 285 CA ASP A 23 -8.867 -2.610 -1.676 1.00 0.00 C ATOM 286 C ASP A 23 -7.734 -1.903 -2.414 1.00 0.00 C ATOM 287 O ASP A 23 -6.611 -1.819 -1.917 1.00 0.00 O ATOM 288 CB ASP A 23 -9.312 -1.772 -0.477 1.00 0.00 C ATOM 289 CG ASP A 23 -10.098 -0.543 -0.889 1.00 0.00 C ATOM 290 OD1 ASP A 23 -9.880 -0.049 -2.016 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.932 -0.075 -0.086 1.00 0.00 O ATOM 0 H ASP A 23 -7.934 -3.950 -0.361 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.707 -2.725 -2.361 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.923 -2.386 0.185 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.435 -1.465 0.093 1.00 0.00 H new ATOM 296 N LYS A 24 -8.037 -1.397 -3.605 1.00 0.00 N ATOM 297 CA LYS A 24 -7.045 -0.697 -4.413 1.00 0.00 C ATOM 298 C LYS A 24 -6.658 0.631 -3.769 1.00 0.00 C ATOM 299 O LYS A 24 -5.503 1.052 -3.839 1.00 0.00 O ATOM 300 CB LYS A 24 -7.587 -0.453 -5.823 1.00 0.00 C ATOM 301 CG LYS A 24 -8.917 0.281 -5.846 1.00 0.00 C ATOM 302 CD LYS A 24 -9.744 -0.101 -7.062 1.00 0.00 C ATOM 303 CE LYS A 24 -11.185 0.364 -6.924 1.00 0.00 C ATOM 304 NZ LYS A 24 -11.361 1.769 -7.387 1.00 0.00 N ATOM 0 H LYS A 24 -8.961 -1.459 -4.032 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.155 -1.324 -4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.855 0.122 -6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.702 -1.411 -6.330 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.476 0.052 -4.938 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.740 1.357 -5.849 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.303 0.339 -7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.721 -1.183 -7.194 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.836 -0.293 -7.501 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.494 0.283 -5.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.344 1.912 -7.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.145 2.421 -6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.717 1.956 -8.182 1.00 0.00 H new ATOM 318 N TYR A 25 -7.629 1.285 -3.142 1.00 0.00 N ATOM 319 CA TYR A 25 -7.390 2.565 -2.487 1.00 0.00 C ATOM 320 C TYR A 25 -6.472 2.396 -1.280 1.00 0.00 C ATOM 321 O TYR A 25 -5.494 3.128 -1.121 1.00 0.00 O ATOM 322 CB TYR A 25 -8.714 3.194 -2.050 1.00 0.00 C ATOM 323 CG TYR A 25 -9.344 4.073 -3.107 1.00 0.00 C ATOM 324 CD1 TYR A 25 -8.960 5.400 -3.254 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.323 3.577 -3.958 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.533 6.207 -4.217 1.00 0.00 C ATOM 327 CE2 TYR A 25 -10.902 4.376 -4.925 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.504 5.691 -5.050 1.00 0.00 C ATOM 329 OH TYR A 25 -11.077 6.491 -6.012 1.00 0.00 O ATOM 0 H TYR A 25 -8.590 0.949 -3.074 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.901 3.225 -3.204 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.413 2.401 -1.785 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.546 3.786 -1.150 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.200 5.808 -2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.637 2.548 -3.862 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.223 7.237 -4.317 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.661 3.974 -5.579 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.741 5.974 -6.514 1.00 0.00 H new ATOM 339 N LYS A 26 -6.793 1.425 -0.432 1.00 0.00 N ATOM 340 CA LYS A 26 -5.998 1.156 0.760 1.00 0.00 C ATOM 341 C LYS A 26 -4.533 0.932 0.399 1.00 0.00 C ATOM 342 O LYS A 26 -3.651 1.020 1.254 1.00 0.00 O ATOM 343 CB LYS A 26 -6.545 -0.069 1.497 1.00 0.00 C ATOM 344 CG LYS A 26 -7.886 0.173 2.167 1.00 0.00 C ATOM 345 CD LYS A 26 -8.139 -0.824 3.286 1.00 0.00 C ATOM 346 CE LYS A 26 -9.418 -0.500 4.042 1.00 0.00 C ATOM 347 NZ LYS A 26 -10.602 -1.176 3.444 1.00 0.00 N ATOM 0 H LYS A 26 -7.599 0.811 -0.548 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.064 2.026 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.645 -0.893 0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.823 -0.381 2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.916 1.186 2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.682 0.100 1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.205 -1.830 2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.296 -0.819 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.312 -0.806 5.083 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.577 0.578 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.454 -0.930 3.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.718 -0.865 2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.462 -2.206 3.467 1.00 0.00 H new ATOM 361 N LEU A 27 -4.280 0.645 -0.873 1.00 0.00 N ATOM 362 CA LEU A 27 -2.921 0.410 -1.349 1.00 0.00 C ATOM 363 C LEU A 27 -2.237 1.724 -1.713 1.00 0.00 C ATOM 364 O LEU A 27 -1.226 2.094 -1.117 1.00 0.00 O ATOM 365 CB LEU A 27 -2.937 -0.522 -2.561 1.00 0.00 C ATOM 366 CG LEU A 27 -1.572 -0.998 -3.061 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.866 -1.814 -1.989 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.726 -1.811 -4.338 1.00 0.00 C ATOM 0 H LEU A 27 -4.998 0.569 -1.594 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.357 -0.062 -0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.536 -1.398 -2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.444 -0.011 -3.380 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.962 -0.122 -3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.103 -2.144 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.722 -1.200 -1.100 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.472 -2.684 -1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.745 -2.141 -4.679 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.354 -2.680 -4.142 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.190 -1.194 -5.108 1.00 0.00 H new ATOM 380 N GLN A 28 -2.797 2.425 -2.693 1.00 0.00 N ATOM 381 CA GLN A 28 -2.242 3.699 -3.135 1.00 0.00 C ATOM 382 C GLN A 28 -1.820 4.552 -1.943 1.00 0.00 C ATOM 383 O GLN A 28 -0.773 5.197 -1.969 1.00 0.00 O ATOM 384 CB GLN A 28 -3.263 4.458 -3.984 1.00 0.00 C ATOM 385 CG GLN A 28 -4.225 5.305 -3.167 1.00 0.00 C ATOM 386 CD GLN A 28 -5.073 6.220 -4.028 1.00 0.00 C ATOM 387 OE1 GLN A 28 -6.315 5.819 -4.272 1.00 0.00 O flip ATOM 388 NE2 GLN A 28 -4.617 7.275 -4.469 1.00 0.00 N flip ATOM 0 H GLN A 28 -3.635 2.133 -3.196 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.360 3.491 -3.740 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.733 5.101 -4.686 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.834 3.743 -4.576 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.877 4.651 -2.587 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.659 5.905 -2.454 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.656 7.544 -4.256 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.200 7.880 -5.047 1.00 0.00 H new ATOM 397 N ALA A 29 -2.643 4.549 -0.900 1.00 0.00 N ATOM 398 CA ALA A 29 -2.355 5.321 0.303 1.00 0.00 C ATOM 399 C ALA A 29 -1.150 4.753 1.044 1.00 0.00 C ATOM 400 O ALA A 29 -0.360 5.495 1.628 1.00 0.00 O ATOM 401 CB ALA A 29 -3.572 5.352 1.215 1.00 0.00 C ATOM 0 H ALA A 29 -3.515 4.021 -0.863 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.115 6.341 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.342 5.932 2.109 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.409 5.812 0.689 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.838 4.334 1.501 1.00 0.00 H new ATOM 407 N HIS A 30 -1.014 3.430 1.018 1.00 0.00 N ATOM 408 CA HIS A 30 0.095 2.762 1.688 1.00 0.00 C ATOM 409 C HIS A 30 1.402 2.988 0.933 1.00 0.00 C ATOM 410 O HIS A 30 2.468 3.104 1.538 1.00 0.00 O ATOM 411 CB HIS A 30 -0.184 1.264 1.811 1.00 0.00 C ATOM 412 CG HIS A 30 1.051 0.438 2.003 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.540 0.092 3.245 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.897 -0.112 1.101 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.634 -0.634 3.099 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.872 -0.772 1.807 1.00 0.00 N ATOM 0 H HIS A 30 -1.659 2.800 0.540 1.00 0.00 H new ATOM 0 HA HIS A 30 0.194 3.189 2.686 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.858 1.096 2.651 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.702 0.925 0.914 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.819 -0.044 0.026 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.232 -1.045 3.899 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.654 -1.286 1.400 1.00 0.00 H new ATOM 424 N LEU A 31 1.311 3.049 -0.390 1.00 0.00 N ATOM 425 CA LEU A 31 2.486 3.261 -1.229 1.00 0.00 C ATOM 426 C LEU A 31 3.181 4.571 -0.872 1.00 0.00 C ATOM 427 O LEU A 31 4.302 4.832 -1.310 1.00 0.00 O ATOM 428 CB LEU A 31 2.089 3.267 -2.706 1.00 0.00 C ATOM 429 CG LEU A 31 1.327 2.037 -3.201 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.895 2.224 -4.647 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.182 0.786 -3.055 1.00 0.00 C ATOM 0 H LEU A 31 0.436 2.955 -0.906 1.00 0.00 H new ATOM 0 HA LEU A 31 3.182 2.441 -1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.476 4.149 -2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.994 3.374 -3.304 1.00 0.00 H new ATOM 0 HG LEU A 31 0.433 1.915 -2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.354 1.339 -4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.246 3.096 -4.723 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.775 2.371 -5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.624 -0.080 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.093 0.898 -3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.441 0.643 -2.006 1.00 0.00 H new ATOM 443 N LYS A 32 2.510 5.391 -0.071 1.00 0.00 N ATOM 444 CA LYS A 32 3.063 6.674 0.349 1.00 0.00 C ATOM 445 C LYS A 32 3.898 6.517 1.616 1.00 0.00 C ATOM 446 O LYS A 32 4.742 7.359 1.923 1.00 0.00 O ATOM 447 CB LYS A 32 1.938 7.684 0.588 1.00 0.00 C ATOM 448 CG LYS A 32 1.295 8.192 -0.690 1.00 0.00 C ATOM 449 CD LYS A 32 0.345 9.346 -0.416 1.00 0.00 C ATOM 450 CE LYS A 32 -1.009 8.849 0.069 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.901 9.973 0.467 1.00 0.00 N ATOM 0 H LYS A 32 1.582 5.190 0.301 1.00 0.00 H new ATOM 0 HA LYS A 32 3.709 7.042 -0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.172 7.222 1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.335 8.532 1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.070 8.515 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.752 7.380 -1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.781 10.008 0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.214 9.935 -1.324 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.487 8.268 -0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.868 8.179 0.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.813 9.594 0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.457 10.513 1.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.057 10.598 -0.349 1.00 0.00 H new ATOM 465 N VAL A 33 3.658 5.434 2.348 1.00 0.00 N ATOM 466 CA VAL A 33 4.390 5.166 3.580 1.00 0.00 C ATOM 467 C VAL A 33 5.881 5.005 3.309 1.00 0.00 C ATOM 468 O VAL A 33 6.703 5.100 4.222 1.00 0.00 O ATOM 469 CB VAL A 33 3.867 3.896 4.279 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.352 3.945 4.410 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.305 2.652 3.521 1.00 0.00 C ATOM 0 H VAL A 33 2.962 4.728 2.109 1.00 0.00 H new ATOM 0 HA VAL A 33 4.233 6.023 4.234 1.00 0.00 H new ATOM 0 HB VAL A 33 4.293 3.851 5.281 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.000 3.040 4.906 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.066 4.816 4.999 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.903 4.014 3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.927 1.765 4.029 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.909 2.686 2.506 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.394 2.613 3.484 1.00 0.00 H new ATOM 481 N HIS A 34 6.226 4.763 2.049 1.00 0.00 N ATOM 482 CA HIS A 34 7.620 4.590 1.657 1.00 0.00 C ATOM 483 C HIS A 34 8.240 5.925 1.254 1.00 0.00 C ATOM 484 O HIS A 34 9.171 6.410 1.898 1.00 0.00 O ATOM 485 CB HIS A 34 7.728 3.595 0.501 1.00 0.00 C ATOM 486 CG HIS A 34 7.009 2.306 0.752 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.348 1.441 1.771 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.962 1.736 0.111 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.542 0.394 1.745 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.691 0.550 0.747 1.00 0.00 N ATOM 0 H HIS A 34 5.559 4.682 1.281 1.00 0.00 H new ATOM 0 HA HIS A 34 8.167 4.199 2.515 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.327 4.055 -0.402 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.780 3.384 0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.437 2.139 -0.742 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.574 -0.446 2.424 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.952 -0.105 0.490 1.00 0.00 H new