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 -161:sc= -0.515 USER MOD Set 1.2: A 14 THR OG1 : rot 94:sc= 0.874 USER MOD Set 1.3: A 17 CYS SG : rot -60:sc= 0.0321 USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.37 K(o=0.35,f=-4.3!) USER MOD Set 1.5: A 34 HIS : no HD1:sc= -0.412 K(o=0.35,f=-0.63) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 0.262 (180deg=0.183) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.22 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.272 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 26 LYS NZ :NH3+ -156:sc= -0.103 (180deg=-0.572) USER MOD Single : A 28 GLN : amide:sc= -0.759 K(o=-0.76,f=-3.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.815 -7.153 -3.368 1.00 0.00 N ATOM 105 CA LEU A 10 -2.820 -6.346 -4.066 1.00 0.00 C ATOM 106 C LEU A 10 -1.519 -6.280 -3.273 1.00 0.00 C ATOM 107 O LEU A 10 -1.444 -5.621 -2.236 1.00 0.00 O ATOM 108 CB LEU A 10 -3.357 -4.934 -4.307 1.00 0.00 C ATOM 109 CG LEU A 10 -4.575 -4.826 -5.224 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.056 -3.386 -5.305 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.248 -5.360 -6.611 1.00 0.00 C ATOM 0 HA LEU A 10 -2.614 -6.818 -5.027 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.613 -4.495 -3.343 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.555 -4.329 -4.729 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.377 -5.432 -4.803 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.924 -3.329 -5.962 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.331 -3.038 -4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.258 -2.758 -5.701 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.127 -5.275 -7.250 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.430 -4.781 -7.040 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.953 -6.407 -6.538 1.00 0.00 H new ATOM 123 N LYS A 11 -0.494 -6.965 -3.768 1.00 0.00 N ATOM 124 CA LYS A 11 0.806 -6.983 -3.109 1.00 0.00 C ATOM 125 C LYS A 11 1.624 -5.751 -3.486 1.00 0.00 C ATOM 126 O LYS A 11 2.033 -5.594 -4.636 1.00 0.00 O ATOM 127 CB LYS A 11 1.574 -8.252 -3.483 1.00 0.00 C ATOM 128 CG LYS A 11 1.087 -9.494 -2.756 1.00 0.00 C ATOM 129 CD LYS A 11 2.137 -10.592 -2.765 1.00 0.00 C ATOM 130 CE LYS A 11 3.267 -10.291 -1.792 1.00 0.00 C ATOM 131 NZ LYS A 11 2.898 -10.632 -0.390 1.00 0.00 N ATOM 0 H LYS A 11 -0.539 -7.516 -4.625 1.00 0.00 H new ATOM 0 HA LYS A 11 0.639 -6.972 -2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.490 -8.414 -4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.632 -8.104 -3.264 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.835 -9.239 -1.727 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.174 -9.858 -3.227 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.673 -11.543 -2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.541 -10.702 -3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.155 -10.854 -2.081 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.526 -9.234 -1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.751 -10.624 0.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.218 -9.932 -0.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.467 -11.578 -0.365 1.00 0.00 H new ATOM 145 N CYS A 12 1.859 -4.882 -2.509 1.00 0.00 N ATOM 146 CA CYS A 12 2.629 -3.665 -2.738 1.00 0.00 C ATOM 147 C CYS A 12 3.767 -3.918 -3.723 1.00 0.00 C ATOM 148 O CYS A 12 4.485 -4.914 -3.638 1.00 0.00 O ATOM 149 CB CYS A 12 3.192 -3.137 -1.417 1.00 0.00 C ATOM 150 SG CYS A 12 4.105 -1.568 -1.572 1.00 0.00 S ATOM 0 H CYS A 12 1.527 -4.998 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 12 1.961 -2.918 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.371 -2.999 -0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.855 -3.890 -0.990 1.00 0.00 H new ATOM 0 HG CYS A 12 4.866 -1.404 -0.531 1.00 0.00 H new ATOM 155 N PRO A 13 3.936 -2.994 -4.681 1.00 0.00 N ATOM 156 CA PRO A 13 4.985 -3.094 -5.700 1.00 0.00 C ATOM 157 C PRO A 13 6.379 -2.889 -5.119 1.00 0.00 C ATOM 158 O PRO A 13 7.380 -2.978 -5.832 1.00 0.00 O ATOM 159 CB PRO A 13 4.640 -1.966 -6.676 1.00 0.00 C ATOM 160 CG PRO A 13 3.880 -0.978 -5.859 1.00 0.00 C ATOM 161 CD PRO A 13 3.117 -1.781 -4.842 1.00 0.00 C ATOM 0 HA PRO A 13 5.013 -4.081 -6.161 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.540 -1.520 -7.100 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.042 -2.333 -7.510 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.554 -0.273 -5.373 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.203 -0.394 -6.483 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.010 -1.241 -3.901 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.111 -2.018 -5.189 1.00 0.00 H new ATOM 169 N THR A 14 6.440 -2.613 -3.820 1.00 0.00 N ATOM 170 CA THR A 14 7.712 -2.394 -3.144 1.00 0.00 C ATOM 171 C THR A 14 8.390 -3.717 -2.806 1.00 0.00 C ATOM 172 O THR A 14 7.962 -4.431 -1.899 1.00 0.00 O ATOM 173 CB THR A 14 7.527 -1.580 -1.849 1.00 0.00 C ATOM 174 OG1 THR A 14 6.974 -0.294 -2.154 1.00 0.00 O ATOM 175 CG2 THR A 14 8.853 -1.409 -1.123 1.00 0.00 C ATOM 0 H THR A 14 5.622 -2.536 -3.215 1.00 0.00 H new ATOM 0 HA THR A 14 8.343 -1.831 -3.832 1.00 0.00 H new ATOM 0 HB THR A 14 6.843 -2.124 -1.198 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.999 -0.328 -2.067 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.697 -0.831 -0.212 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.257 -2.389 -0.867 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.557 -0.884 -1.769 1.00 0.00 H new ATOM 183 N ASP A 15 9.449 -4.038 -3.540 1.00 0.00 N ATOM 184 CA ASP A 15 10.188 -5.275 -3.317 1.00 0.00 C ATOM 185 C ASP A 15 10.292 -5.585 -1.827 1.00 0.00 C ATOM 186 O ASP A 15 9.855 -6.640 -1.370 1.00 0.00 O ATOM 187 CB ASP A 15 11.586 -5.177 -3.929 1.00 0.00 C ATOM 188 CG ASP A 15 11.550 -5.075 -5.441 1.00 0.00 C ATOM 189 OD1 ASP A 15 11.280 -3.970 -5.955 1.00 0.00 O ATOM 190 OD2 ASP A 15 11.792 -6.102 -6.111 1.00 0.00 O ATOM 0 H ASP A 15 9.815 -3.458 -4.295 1.00 0.00 H new ATOM 0 HA ASP A 15 9.644 -6.086 -3.801 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.098 -4.305 -3.521 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.168 -6.052 -3.641 1.00 0.00 H new ATOM 195 N GLY A 16 10.875 -4.657 -1.074 1.00 0.00 N ATOM 196 CA GLY A 16 11.027 -4.850 0.356 1.00 0.00 C ATOM 197 C GLY A 16 9.761 -4.525 1.123 1.00 0.00 C ATOM 198 O GLY A 16 9.792 -3.775 2.099 1.00 0.00 O ATOM 0 H GLY A 16 11.245 -3.775 -1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.311 -5.884 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.840 -4.222 0.720 1.00 0.00 H new ATOM 202 N CYS A 17 8.642 -5.088 0.681 1.00 0.00 N ATOM 203 CA CYS A 17 7.358 -4.853 1.330 1.00 0.00 C ATOM 204 C CYS A 17 6.417 -6.036 1.120 1.00 0.00 C ATOM 205 O CYS A 17 6.261 -6.527 0.002 1.00 0.00 O ATOM 206 CB CYS A 17 6.716 -3.574 0.789 1.00 0.00 C ATOM 207 SG CYS A 17 5.503 -2.816 1.917 1.00 0.00 S ATOM 0 H CYS A 17 8.598 -5.711 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 17 7.535 -4.738 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.501 -2.848 0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.225 -3.799 -0.158 1.00 0.00 H new ATOM 0 HG CYS A 17 4.539 -3.658 2.147 1.00 0.00 H new ATOM 212 N ASP A 18 5.793 -6.488 2.202 1.00 0.00 N ATOM 213 CA ASP A 18 4.867 -7.612 2.137 1.00 0.00 C ATOM 214 C ASP A 18 3.462 -7.184 2.551 1.00 0.00 C ATOM 215 O ASP A 18 2.758 -7.918 3.244 1.00 0.00 O ATOM 216 CB ASP A 18 5.351 -8.752 3.034 1.00 0.00 C ATOM 217 CG ASP A 18 4.738 -10.087 2.657 1.00 0.00 C ATOM 218 OD1 ASP A 18 5.241 -10.723 1.707 1.00 0.00 O ATOM 219 OD2 ASP A 18 3.754 -10.494 3.310 1.00 0.00 O ATOM 0 H ASP A 18 5.912 -6.093 3.135 1.00 0.00 H new ATOM 0 HA ASP A 18 4.832 -7.962 1.105 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.437 -8.824 2.971 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.106 -8.523 4.071 1.00 0.00 H new ATOM 224 N TYR A 19 3.063 -5.991 2.123 1.00 0.00 N ATOM 225 CA TYR A 19 1.744 -5.464 2.452 1.00 0.00 C ATOM 226 C TYR A 19 0.728 -5.823 1.372 1.00 0.00 C ATOM 227 O TYR A 19 0.977 -5.634 0.182 1.00 0.00 O ATOM 228 CB TYR A 19 1.808 -3.945 2.622 1.00 0.00 C ATOM 229 CG TYR A 19 0.449 -3.282 2.660 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.164 -2.842 1.494 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.221 -3.097 3.863 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.405 -2.236 1.525 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.463 -2.493 3.904 1.00 0.00 C ATOM 234 CZ TYR A 19 -2.051 -2.064 2.732 1.00 0.00 C ATOM 235 OH TYR A 19 -3.287 -1.462 2.766 1.00 0.00 O ATOM 0 H TYR A 19 3.634 -5.371 1.548 1.00 0.00 H new ATOM 0 HA TYR A 19 1.424 -5.916 3.391 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.342 -3.713 3.544 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.387 -3.520 1.802 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.338 -2.976 0.547 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.237 -3.431 4.782 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.867 -1.899 0.609 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.970 -2.358 4.848 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.604 -1.419 3.692 1.00 0.00 H new ATOM 245 N SER A 20 -0.418 -6.344 1.798 1.00 0.00 N ATOM 246 CA SER A 20 -1.472 -6.734 0.869 1.00 0.00 C ATOM 247 C SER A 20 -2.840 -6.298 1.385 1.00 0.00 C ATOM 248 O SER A 20 -3.078 -6.257 2.593 1.00 0.00 O ATOM 249 CB SER A 20 -1.455 -8.248 0.651 1.00 0.00 C ATOM 250 OG SER A 20 -1.656 -8.941 1.871 1.00 0.00 O ATOM 0 H SER A 20 -0.640 -6.506 2.780 1.00 0.00 H new ATOM 0 HA SER A 20 -1.286 -6.235 -0.082 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.233 -8.525 -0.061 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.502 -8.545 0.213 1.00 0.00 H new ATOM 0 HG SER A 20 -1.643 -9.907 1.705 1.00 0.00 H new ATOM 256 N THR A 21 -3.739 -5.973 0.461 1.00 0.00 N ATOM 257 CA THR A 21 -5.083 -5.540 0.821 1.00 0.00 C ATOM 258 C THR A 21 -6.026 -5.625 -0.374 1.00 0.00 C ATOM 259 O THR A 21 -5.667 -5.295 -1.504 1.00 0.00 O ATOM 260 CB THR A 21 -5.082 -4.096 1.358 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.424 -3.672 1.624 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.434 -3.148 0.360 1.00 0.00 C ATOM 0 H THR A 21 -3.560 -6.002 -0.543 1.00 0.00 H new ATOM 0 HA THR A 21 -5.433 -6.212 1.605 1.00 0.00 H new ATOM 0 HB THR A 21 -4.504 -4.076 2.282 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.415 -2.754 1.967 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.445 -2.135 0.761 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.404 -3.456 0.181 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.988 -3.173 -0.578 1.00 0.00 H new ATOM 270 N PRO A 22 -7.263 -6.078 -0.120 1.00 0.00 N ATOM 271 CA PRO A 22 -8.285 -6.216 -1.163 1.00 0.00 C ATOM 272 C PRO A 22 -8.777 -4.866 -1.674 1.00 0.00 C ATOM 273 O PRO A 22 -9.468 -4.791 -2.691 1.00 0.00 O ATOM 274 CB PRO A 22 -9.416 -6.965 -0.454 1.00 0.00 C ATOM 275 CG PRO A 22 -9.241 -6.637 0.989 1.00 0.00 C ATOM 276 CD PRO A 22 -7.760 -6.489 1.203 1.00 0.00 C ATOM 0 HA PRO A 22 -7.902 -6.731 -2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.392 -6.644 -0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.349 -8.039 -0.627 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.766 -5.717 1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.650 -7.425 1.621 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.537 -5.743 1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.306 -7.424 1.530 1.00 0.00 H new ATOM 284 N ASP A 23 -8.418 -3.803 -0.964 1.00 0.00 N ATOM 285 CA ASP A 23 -8.823 -2.455 -1.347 1.00 0.00 C ATOM 286 C ASP A 23 -7.737 -1.778 -2.178 1.00 0.00 C ATOM 287 O ASP A 23 -6.643 -1.504 -1.685 1.00 0.00 O ATOM 288 CB ASP A 23 -9.127 -1.618 -0.103 1.00 0.00 C ATOM 289 CG ASP A 23 -10.561 -1.776 0.364 1.00 0.00 C ATOM 290 OD1 ASP A 23 -10.852 -2.772 1.058 1.00 0.00 O ATOM 291 OD2 ASP A 23 -11.392 -0.903 0.034 1.00 0.00 O ATOM 0 H ASP A 23 -7.847 -3.848 -0.120 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.726 -2.531 -1.953 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.452 -1.909 0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.932 -0.568 -0.319 1.00 0.00 H new ATOM 296 N LYS A 24 -8.048 -1.511 -3.442 1.00 0.00 N ATOM 297 CA LYS A 24 -7.100 -0.866 -4.343 1.00 0.00 C ATOM 298 C LYS A 24 -6.688 0.503 -3.810 1.00 0.00 C ATOM 299 O LYS A 24 -5.520 0.884 -3.888 1.00 0.00 O ATOM 300 CB LYS A 24 -7.711 -0.718 -5.738 1.00 0.00 C ATOM 301 CG LYS A 24 -9.018 0.056 -5.751 1.00 0.00 C ATOM 302 CD LYS A 24 -9.890 -0.341 -6.931 1.00 0.00 C ATOM 303 CE LYS A 24 -9.491 0.406 -8.195 1.00 0.00 C ATOM 304 NZ LYS A 24 -10.523 0.282 -9.261 1.00 0.00 N ATOM 0 H LYS A 24 -8.949 -1.731 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.212 -1.495 -4.406 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.994 -0.216 -6.388 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.881 -1.709 -6.158 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.558 -0.124 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.809 1.125 -5.796 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.808 -1.415 -7.100 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.935 -0.134 -6.699 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.335 1.459 -7.961 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.541 0.017 -8.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.214 0.804 -10.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.654 -0.721 -9.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.423 0.676 -8.920 1.00 0.00 H new ATOM 318 N TYR A 25 -7.653 1.236 -3.267 1.00 0.00 N ATOM 319 CA TYR A 25 -7.390 2.562 -2.721 1.00 0.00 C ATOM 320 C TYR A 25 -6.490 2.478 -1.492 1.00 0.00 C ATOM 321 O TYR A 25 -5.535 3.242 -1.353 1.00 0.00 O ATOM 322 CB TYR A 25 -8.704 3.257 -2.357 1.00 0.00 C ATOM 323 CG TYR A 25 -9.602 3.513 -3.546 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.167 4.282 -4.618 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.887 2.985 -3.597 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.986 4.519 -5.706 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.711 3.216 -4.681 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.256 3.984 -5.733 1.00 0.00 C ATOM 329 OH TYR A 25 -12.074 4.216 -6.815 1.00 0.00 O ATOM 0 H TYR A 25 -8.625 0.935 -3.193 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.877 3.145 -3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.241 2.645 -1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.481 4.206 -1.870 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.172 4.702 -4.601 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.247 2.384 -2.775 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.633 5.120 -6.531 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.706 2.798 -4.705 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.934 3.767 -6.677 1.00 0.00 H new ATOM 339 N LYS A 26 -6.800 1.541 -0.603 1.00 0.00 N ATOM 340 CA LYS A 26 -6.020 1.352 0.614 1.00 0.00 C ATOM 341 C LYS A 26 -4.532 1.245 0.296 1.00 0.00 C ATOM 342 O LYS A 26 -3.696 1.830 0.985 1.00 0.00 O ATOM 343 CB LYS A 26 -6.486 0.095 1.353 1.00 0.00 C ATOM 344 CG LYS A 26 -7.869 0.228 1.967 1.00 0.00 C ATOM 345 CD LYS A 26 -7.860 1.165 3.163 1.00 0.00 C ATOM 346 CE LYS A 26 -7.402 0.453 4.426 1.00 0.00 C ATOM 347 NZ LYS A 26 -8.353 -0.618 4.835 1.00 0.00 N ATOM 0 H LYS A 26 -7.587 0.900 -0.703 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.175 2.221 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.485 -0.746 0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.769 -0.140 2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.567 0.600 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.227 -0.754 2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.200 2.009 2.960 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.860 1.571 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.416 0.019 4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.301 1.177 5.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.256 -0.798 5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.326 -0.316 4.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.142 -1.490 4.308 1.00 0.00 H new ATOM 361 N LEU A 27 -4.209 0.496 -0.753 1.00 0.00 N ATOM 362 CA LEU A 27 -2.821 0.314 -1.164 1.00 0.00 C ATOM 363 C LEU A 27 -2.204 1.639 -1.601 1.00 0.00 C ATOM 364 O LEU A 27 -1.160 2.045 -1.093 1.00 0.00 O ATOM 365 CB LEU A 27 -2.735 -0.702 -2.304 1.00 0.00 C ATOM 366 CG LEU A 27 -1.327 -1.058 -2.781 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.536 -1.723 -1.666 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.391 -1.961 -4.004 1.00 0.00 C ATOM 0 H LEU A 27 -4.889 0.005 -1.334 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.261 -0.062 -0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.231 -1.619 -1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.297 -0.314 -3.153 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.816 -0.137 -3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.463 -1.969 -2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.460 -1.042 -0.818 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.044 -2.636 -1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.380 -2.204 -4.330 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.922 -2.879 -3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.918 -1.447 -4.808 1.00 0.00 H new ATOM 380 N GLN A 28 -2.860 2.308 -2.544 1.00 0.00 N ATOM 381 CA GLN A 28 -2.376 3.588 -3.049 1.00 0.00 C ATOM 382 C GLN A 28 -1.869 4.465 -1.909 1.00 0.00 C ATOM 383 O GLN A 28 -0.780 5.033 -1.986 1.00 0.00 O ATOM 384 CB GLN A 28 -3.487 4.312 -3.811 1.00 0.00 C ATOM 385 CG GLN A 28 -4.002 3.540 -5.015 1.00 0.00 C ATOM 386 CD GLN A 28 -2.940 3.343 -6.079 1.00 0.00 C ATOM 387 OE1 GLN A 28 -1.818 3.833 -5.951 1.00 0.00 O ATOM 388 NE2 GLN A 28 -3.289 2.621 -7.138 1.00 0.00 N ATOM 0 H GLN A 28 -3.727 1.985 -2.973 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.547 3.393 -3.729 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.317 4.504 -3.131 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.116 5.282 -4.143 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.369 2.567 -4.688 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.850 4.071 -5.447 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.230 2.233 -7.203 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.616 2.454 -7.886 1.00 0.00 H new ATOM 397 N ALA A 29 -2.668 4.573 -0.851 1.00 0.00 N ATOM 398 CA ALA A 29 -2.299 5.380 0.305 1.00 0.00 C ATOM 399 C ALA A 29 -1.095 4.786 1.028 1.00 0.00 C ATOM 400 O ALA A 29 -0.270 5.513 1.582 1.00 0.00 O ATOM 401 CB ALA A 29 -3.479 5.507 1.257 1.00 0.00 C ATOM 0 H ALA A 29 -3.574 4.112 -0.772 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.023 6.373 -0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.190 6.112 2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.313 5.984 0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.781 4.516 1.596 1.00 0.00 H new ATOM 407 N HIS A 30 -0.999 3.460 1.018 1.00 0.00 N ATOM 408 CA HIS A 30 0.105 2.769 1.674 1.00 0.00 C ATOM 409 C HIS A 30 1.421 3.039 0.950 1.00 0.00 C ATOM 410 O HIS A 30 2.452 3.276 1.581 1.00 0.00 O ATOM 411 CB HIS A 30 -0.164 1.264 1.722 1.00 0.00 C ATOM 412 CG HIS A 30 1.065 0.443 1.960 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.530 0.132 3.221 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.927 -0.134 1.090 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.625 -0.599 3.116 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.887 -0.775 1.833 1.00 0.00 N ATOM 0 H HIS A 30 -1.672 2.843 0.563 1.00 0.00 H new ATOM 0 HA HIS A 30 0.185 3.149 2.692 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.887 1.058 2.511 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.621 0.955 0.782 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.870 -0.097 0.012 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.207 -0.987 3.939 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.675 -1.302 1.456 1.00 0.00 H new ATOM 424 N LEU A 31 1.379 3.000 -0.377 1.00 0.00 N ATOM 425 CA LEU A 31 2.569 3.240 -1.187 1.00 0.00 C ATOM 426 C LEU A 31 3.289 4.506 -0.736 1.00 0.00 C ATOM 427 O LEU A 31 4.494 4.654 -0.938 1.00 0.00 O ATOM 428 CB LEU A 31 2.189 3.355 -2.665 1.00 0.00 C ATOM 429 CG LEU A 31 1.326 2.224 -3.226 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.848 2.564 -4.629 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.100 0.914 -3.227 1.00 0.00 C ATOM 0 H LEU A 31 0.535 2.805 -0.915 1.00 0.00 H new ATOM 0 HA LEU A 31 3.244 2.394 -1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.659 4.296 -2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.106 3.411 -3.252 1.00 0.00 H new ATOM 0 HG LEU A 31 0.452 2.106 -2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.235 1.748 -5.012 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.257 3.479 -4.600 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.709 2.709 -5.282 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.471 0.120 -3.629 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.992 1.019 -3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.393 0.664 -2.207 1.00 0.00 H new ATOM 443 N LYS A 32 2.543 5.417 -0.120 1.00 0.00 N ATOM 444 CA LYS A 32 3.110 6.670 0.364 1.00 0.00 C ATOM 445 C LYS A 32 3.983 6.433 1.592 1.00 0.00 C ATOM 446 O LYS A 32 4.980 7.125 1.800 1.00 0.00 O ATOM 447 CB LYS A 32 1.994 7.661 0.703 1.00 0.00 C ATOM 448 CG LYS A 32 1.358 8.302 -0.519 1.00 0.00 C ATOM 449 CD LYS A 32 0.166 9.165 -0.139 1.00 0.00 C ATOM 450 CE LYS A 32 -0.744 9.414 -1.332 1.00 0.00 C ATOM 451 NZ LYS A 32 -0.234 10.513 -2.199 1.00 0.00 N ATOM 0 H LYS A 32 1.544 5.311 0.056 1.00 0.00 H new ATOM 0 HA LYS A 32 3.732 7.088 -0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.223 7.145 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.397 8.444 1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.098 8.911 -1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.039 7.525 -1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.399 8.678 0.656 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.517 10.118 0.258 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.832 8.500 -1.919 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.745 9.664 -0.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.882 10.652 -3.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.174 11.392 -1.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.710 10.264 -2.556 1.00 0.00 H new ATOM 465 N VAL A 33 3.603 5.451 2.403 1.00 0.00 N ATOM 466 CA VAL A 33 4.354 5.121 3.608 1.00 0.00 C ATOM 467 C VAL A 33 5.849 5.047 3.322 1.00 0.00 C ATOM 468 O VAL A 33 6.674 5.230 4.218 1.00 0.00 O ATOM 469 CB VAL A 33 3.890 3.781 4.209 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.388 3.792 4.444 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.288 2.625 3.303 1.00 0.00 C ATOM 0 H VAL A 33 2.779 4.870 2.247 1.00 0.00 H new ATOM 0 HA VAL A 33 4.164 5.918 4.327 1.00 0.00 H new ATOM 0 HB VAL A 33 4.383 3.645 5.172 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.079 2.837 4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.134 4.596 5.135 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.873 3.951 3.497 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.952 1.686 3.743 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.825 2.753 2.325 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.372 2.607 3.192 1.00 0.00 H new ATOM 481 N HIS A 34 6.193 4.778 2.066 1.00 0.00 N ATOM 482 CA HIS A 34 7.591 4.681 1.660 1.00 0.00 C ATOM 483 C HIS A 34 8.098 6.020 1.134 1.00 0.00 C ATOM 484 O HIS A 34 9.095 6.555 1.623 1.00 0.00 O ATOM 485 CB HIS A 34 7.759 3.603 0.590 1.00 0.00 C ATOM 486 CG HIS A 34 6.994 2.348 0.878 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.453 1.365 1.730 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.794 1.919 0.424 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.569 0.385 1.785 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.552 0.697 1.002 1.00 0.00 N ATOM 0 H HIS A 34 5.523 4.623 1.312 1.00 0.00 H new ATOM 0 HA HIS A 34 8.180 4.408 2.536 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.436 4.003 -0.371 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.817 3.360 0.494 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.146 2.441 -0.265 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.662 -0.518 2.371 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.722 0.124 0.851 1.00 0.00 H new