USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=11 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 24 LYS NZ :NH3+ -136:sc= 1.58 (180deg=0) USER MOD Set 1.2: A 28 GLN : amide:sc= 0.584 K(o=2.2,f=-4) USER MOD Set 2.1: A 12 CYS SG : rot -170:sc= 0.214 USER MOD Set 2.2: A 14 THR OG1 : rot 89:sc= -1.5! USER MOD Set 2.3: A 17 CYS SG : rot 70:sc= -0.14 USER MOD Set 2.4: A 30 HIS : no HD1:sc= -3.39 K(o=-11,f=-17!) USER MOD Set 2.5: A 34 HIS : no HE2:sc= -6.61! C(o=-11!,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 0.66 (180deg=0.392) 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 180:sc= -0.793 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 32 LYS NZ :NH3+ -124:sc= 0.407 (180deg=-0.000177) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.654 -7.505 -3.361 1.00 0.00 N ATOM 105 CA LEU A 10 -2.665 -6.667 -4.031 1.00 0.00 C ATOM 106 C LEU A 10 -1.393 -6.553 -3.197 1.00 0.00 C ATOM 107 O LEU A 10 -1.402 -5.985 -2.105 1.00 0.00 O ATOM 108 CB LEU A 10 -3.242 -5.275 -4.295 1.00 0.00 C ATOM 109 CG LEU A 10 -4.545 -5.229 -5.093 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.245 -3.893 -4.896 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.274 -5.478 -6.570 1.00 0.00 C ATOM 0 HA LEU A 10 -2.413 -7.135 -4.982 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.409 -4.785 -3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.493 -4.688 -4.826 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.202 -6.018 -4.726 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.170 -3.879 -5.472 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.473 -3.754 -3.839 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.594 -3.088 -5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.212 -5.442 -7.123 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.599 -4.712 -6.950 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.816 -6.459 -6.696 1.00 0.00 H new ATOM 123 N LYS A 11 -0.299 -7.096 -3.719 1.00 0.00 N ATOM 124 CA LYS A 11 0.983 -7.053 -3.026 1.00 0.00 C ATOM 125 C LYS A 11 1.718 -5.750 -3.321 1.00 0.00 C ATOM 126 O LYS A 11 1.989 -5.426 -4.477 1.00 0.00 O ATOM 127 CB LYS A 11 1.850 -8.245 -3.440 1.00 0.00 C ATOM 128 CG LYS A 11 1.657 -9.471 -2.564 1.00 0.00 C ATOM 129 CD LYS A 11 2.572 -9.440 -1.352 1.00 0.00 C ATOM 130 CE LYS A 11 2.748 -10.826 -0.751 1.00 0.00 C ATOM 131 NZ LYS A 11 3.939 -10.897 0.140 1.00 0.00 N ATOM 0 H LYS A 11 -0.274 -7.572 -4.621 1.00 0.00 H new ATOM 0 HA LYS A 11 0.790 -7.106 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.622 -8.508 -4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.899 -7.949 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.619 -9.525 -2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.854 -10.371 -3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.545 -9.041 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.160 -8.766 -0.601 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.855 -11.093 -0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.849 -11.559 -1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.277 -11.879 0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.693 -10.290 -0.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.679 -10.572 1.093 1.00 0.00 H new ATOM 145 N CYS A 12 2.039 -5.006 -2.268 1.00 0.00 N ATOM 146 CA CYS A 12 2.744 -3.738 -2.413 1.00 0.00 C ATOM 147 C CYS A 12 3.971 -3.896 -3.306 1.00 0.00 C ATOM 148 O CYS A 12 4.747 -4.843 -3.174 1.00 0.00 O ATOM 149 CB CYS A 12 3.162 -3.203 -1.042 1.00 0.00 C ATOM 150 SG CYS A 12 3.932 -1.553 -1.091 1.00 0.00 S ATOM 0 H CYS A 12 1.822 -5.260 -1.304 1.00 0.00 H new ATOM 0 HA CYS A 12 2.065 -3.025 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.285 -3.164 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.861 -3.905 -0.588 1.00 0.00 H new ATOM 0 HG CYS A 12 4.441 -1.277 0.073 1.00 0.00 H new ATOM 155 N PRO A 13 4.152 -2.948 -4.237 1.00 0.00 N ATOM 156 CA PRO A 13 5.283 -2.960 -5.169 1.00 0.00 C ATOM 157 C PRO A 13 6.609 -2.669 -4.475 1.00 0.00 C ATOM 158 O PRO A 13 7.680 -2.870 -5.050 1.00 0.00 O ATOM 159 CB PRO A 13 4.940 -1.841 -6.157 1.00 0.00 C ATOM 160 CG PRO A 13 4.051 -0.921 -5.393 1.00 0.00 C ATOM 161 CD PRO A 13 3.266 -1.791 -4.451 1.00 0.00 C ATOM 0 HA PRO A 13 5.415 -3.935 -5.637 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.838 -1.328 -6.502 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.438 -2.234 -7.041 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.634 -0.180 -4.846 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.388 -0.374 -6.063 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.046 -1.275 -3.516 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.311 -2.091 -4.882 1.00 0.00 H new ATOM 169 N THR A 14 6.532 -2.196 -3.235 1.00 0.00 N ATOM 170 CA THR A 14 7.726 -1.877 -2.463 1.00 0.00 C ATOM 171 C THR A 14 8.521 -3.136 -2.135 1.00 0.00 C ATOM 172 O THR A 14 8.054 -4.000 -1.392 1.00 0.00 O ATOM 173 CB THR A 14 7.370 -1.152 -1.152 1.00 0.00 C ATOM 174 OG1 THR A 14 6.618 0.033 -1.436 1.00 0.00 O ATOM 175 CG2 THR A 14 8.628 -0.786 -0.377 1.00 0.00 C ATOM 0 H THR A 14 5.654 -2.025 -2.744 1.00 0.00 H new ATOM 0 HA THR A 14 8.335 -1.217 -3.081 1.00 0.00 H new ATOM 0 HB THR A 14 6.769 -1.826 -0.542 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.663 -0.184 -1.462 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.351 -0.275 0.545 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.184 -1.692 -0.137 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.251 -0.128 -0.984 1.00 0.00 H new ATOM 183 N ASP A 15 9.723 -3.233 -2.692 1.00 0.00 N ATOM 184 CA ASP A 15 10.584 -4.387 -2.456 1.00 0.00 C ATOM 185 C ASP A 15 10.757 -4.639 -0.962 1.00 0.00 C ATOM 186 O ASP A 15 11.034 -3.718 -0.194 1.00 0.00 O ATOM 187 CB ASP A 15 11.949 -4.174 -3.112 1.00 0.00 C ATOM 188 CG ASP A 15 12.787 -5.437 -3.129 1.00 0.00 C ATOM 189 OD1 ASP A 15 13.337 -5.798 -2.068 1.00 0.00 O ATOM 190 OD2 ASP A 15 12.891 -6.065 -4.203 1.00 0.00 O ATOM 0 H ASP A 15 10.124 -2.527 -3.310 1.00 0.00 H new ATOM 0 HA ASP A 15 10.109 -5.261 -2.901 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.807 -3.822 -4.134 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.487 -3.391 -2.577 1.00 0.00 H new ATOM 195 N GLY A 16 10.591 -5.894 -0.555 1.00 0.00 N ATOM 196 CA GLY A 16 10.732 -6.245 0.846 1.00 0.00 C ATOM 197 C GLY A 16 9.435 -6.090 1.615 1.00 0.00 C ATOM 198 O GLY A 16 9.115 -6.909 2.477 1.00 0.00 O ATOM 0 H GLY A 16 10.361 -6.674 -1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.078 -7.276 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.498 -5.616 1.300 1.00 0.00 H new ATOM 202 N CYS A 17 8.688 -5.036 1.306 1.00 0.00 N ATOM 203 CA CYS A 17 7.420 -4.774 1.976 1.00 0.00 C ATOM 204 C CYS A 17 6.472 -5.961 1.829 1.00 0.00 C ATOM 205 O CYS A 17 6.307 -6.506 0.737 1.00 0.00 O ATOM 206 CB CYS A 17 6.768 -3.514 1.405 1.00 0.00 C ATOM 207 SG CYS A 17 5.324 -2.930 2.350 1.00 0.00 S ATOM 0 H CYS A 17 8.939 -4.349 0.595 1.00 0.00 H new ATOM 0 HA CYS A 17 7.623 -4.622 3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.511 -2.718 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.461 -3.710 0.378 1.00 0.00 H new ATOM 0 HG CYS A 17 5.717 -2.458 3.496 1.00 0.00 H new ATOM 212 N ASP A 18 5.852 -6.357 2.936 1.00 0.00 N ATOM 213 CA ASP A 18 4.920 -7.478 2.930 1.00 0.00 C ATOM 214 C ASP A 18 3.496 -7.002 3.199 1.00 0.00 C ATOM 215 O ASP A 18 2.724 -7.674 3.883 1.00 0.00 O ATOM 216 CB ASP A 18 5.330 -8.515 3.977 1.00 0.00 C ATOM 217 CG ASP A 18 4.919 -9.922 3.591 1.00 0.00 C ATOM 218 OD1 ASP A 18 3.846 -10.078 2.972 1.00 0.00 O ATOM 219 OD2 ASP A 18 5.672 -10.867 3.906 1.00 0.00 O ATOM 0 H ASP A 18 5.978 -5.918 3.848 1.00 0.00 H new ATOM 0 HA ASP A 18 4.950 -7.938 1.942 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.411 -8.480 4.115 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.878 -8.258 4.935 1.00 0.00 H new ATOM 224 N TYR A 19 3.155 -5.838 2.657 1.00 0.00 N ATOM 225 CA TYR A 19 1.824 -5.270 2.841 1.00 0.00 C ATOM 226 C TYR A 19 0.916 -5.617 1.665 1.00 0.00 C ATOM 227 O TYR A 19 1.268 -5.392 0.507 1.00 0.00 O ATOM 228 CB TYR A 19 1.913 -3.751 3.000 1.00 0.00 C ATOM 229 CG TYR A 19 0.565 -3.069 3.058 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.111 -2.722 1.894 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.033 -2.771 4.276 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.342 -2.097 1.943 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.264 -2.148 4.334 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.915 -1.813 3.165 1.00 0.00 C ATOM 235 OH TYR A 19 -3.142 -1.192 3.217 1.00 0.00 O ATOM 0 H TYR A 19 3.781 -5.269 2.087 1.00 0.00 H new ATOM 0 HA TYR A 19 1.395 -5.699 3.746 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.467 -3.521 3.910 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.484 -3.340 2.167 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.334 -2.945 0.935 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.474 -3.031 5.194 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.853 -1.832 1.029 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.715 -1.924 5.290 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.405 -1.065 4.152 1.00 0.00 H new ATOM 245 N SER A 20 -0.255 -6.166 1.972 1.00 0.00 N ATOM 246 CA SER A 20 -1.213 -6.548 0.942 1.00 0.00 C ATOM 247 C SER A 20 -2.641 -6.253 1.392 1.00 0.00 C ATOM 248 O SER A 20 -2.939 -6.245 2.587 1.00 0.00 O ATOM 249 CB SER A 20 -1.069 -8.034 0.606 1.00 0.00 C ATOM 250 OG SER A 20 -1.197 -8.834 1.769 1.00 0.00 O ATOM 0 H SER A 20 -0.563 -6.356 2.926 1.00 0.00 H new ATOM 0 HA SER A 20 -1.002 -5.959 0.049 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.828 -8.321 -0.122 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.099 -8.213 0.142 1.00 0.00 H new ATOM 0 HG SER A 20 -1.103 -9.779 1.528 1.00 0.00 H new ATOM 256 N THR A 21 -3.522 -6.012 0.426 1.00 0.00 N ATOM 257 CA THR A 21 -4.918 -5.715 0.722 1.00 0.00 C ATOM 258 C THR A 21 -5.789 -5.879 -0.519 1.00 0.00 C ATOM 259 O THR A 21 -5.385 -5.560 -1.637 1.00 0.00 O ATOM 260 CB THR A 21 -5.085 -4.285 1.268 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.474 -3.989 1.449 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.464 -3.268 0.321 1.00 0.00 C ATOM 0 H THR A 21 -3.293 -6.017 -0.568 1.00 0.00 H new ATOM 0 HA THR A 21 -5.238 -6.426 1.484 1.00 0.00 H new ATOM 0 HB THR A 21 -4.573 -4.224 2.228 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.572 -3.079 1.798 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.594 -2.265 0.728 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.400 -3.478 0.208 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.952 -3.331 -0.652 1.00 0.00 H new ATOM 270 N PRO A 22 -7.014 -6.387 -0.320 1.00 0.00 N ATOM 271 CA PRO A 22 -7.968 -6.603 -1.411 1.00 0.00 C ATOM 272 C PRO A 22 -8.498 -5.294 -1.985 1.00 0.00 C ATOM 273 O PRO A 22 -9.186 -5.286 -3.006 1.00 0.00 O ATOM 274 CB PRO A 22 -9.099 -7.390 -0.743 1.00 0.00 C ATOM 275 CG PRO A 22 -9.020 -7.018 0.697 1.00 0.00 C ATOM 276 CD PRO A 22 -7.562 -6.790 0.987 1.00 0.00 C ATOM 0 HA PRO A 22 -7.511 -7.120 -2.255 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.068 -7.127 -1.167 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.970 -8.463 -0.882 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.603 -6.120 0.901 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.424 -7.810 1.327 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.418 -6.015 1.740 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.081 -7.693 1.364 1.00 0.00 H new ATOM 284 N ASP A 23 -8.173 -4.189 -1.324 1.00 0.00 N ATOM 285 CA ASP A 23 -8.616 -2.873 -1.770 1.00 0.00 C ATOM 286 C ASP A 23 -7.520 -2.173 -2.569 1.00 0.00 C ATOM 287 O ASP A 23 -6.334 -2.310 -2.269 1.00 0.00 O ATOM 288 CB ASP A 23 -9.017 -2.012 -0.571 1.00 0.00 C ATOM 289 CG ASP A 23 -10.456 -2.240 -0.151 1.00 0.00 C ATOM 290 OD1 ASP A 23 -10.697 -3.151 0.669 1.00 0.00 O ATOM 291 OD2 ASP A 23 -11.341 -1.508 -0.642 1.00 0.00 O ATOM 0 H ASP A 23 -7.604 -4.178 -0.477 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.483 -3.009 -2.416 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.357 -2.233 0.268 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.876 -0.960 -0.819 1.00 0.00 H new ATOM 296 N LYS A 24 -7.926 -1.424 -3.589 1.00 0.00 N ATOM 297 CA LYS A 24 -6.981 -0.703 -4.433 1.00 0.00 C ATOM 298 C LYS A 24 -6.634 0.653 -3.825 1.00 0.00 C ATOM 299 O LYS A 24 -5.462 0.969 -3.618 1.00 0.00 O ATOM 300 CB LYS A 24 -7.561 -0.512 -5.836 1.00 0.00 C ATOM 301 CG LYS A 24 -6.712 0.377 -6.729 1.00 0.00 C ATOM 302 CD LYS A 24 -7.115 1.837 -6.608 1.00 0.00 C ATOM 303 CE LYS A 24 -6.432 2.693 -7.664 1.00 0.00 C ATOM 304 NZ LYS A 24 -7.097 4.016 -7.819 1.00 0.00 N ATOM 0 H LYS A 24 -8.904 -1.301 -3.851 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.068 -1.295 -4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.673 -1.487 -6.310 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.559 -0.082 -5.752 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.661 0.265 -6.462 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.813 0.055 -7.766 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.197 1.927 -6.709 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.856 2.206 -5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.387 2.841 -7.391 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.441 2.168 -8.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.194 4.239 -8.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.039 3.985 -7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.523 4.749 -7.356 1.00 0.00 H new ATOM 318 N TYR A 25 -7.659 1.448 -3.541 1.00 0.00 N ATOM 319 CA TYR A 25 -7.462 2.770 -2.958 1.00 0.00 C ATOM 320 C TYR A 25 -6.614 2.686 -1.692 1.00 0.00 C ATOM 321 O TYR A 25 -5.600 3.372 -1.563 1.00 0.00 O ATOM 322 CB TYR A 25 -8.811 3.416 -2.639 1.00 0.00 C ATOM 323 CG TYR A 25 -9.650 3.702 -3.864 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.148 4.467 -4.910 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.944 3.208 -3.976 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.911 4.732 -6.031 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.713 3.466 -5.093 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.193 4.229 -6.118 1.00 0.00 C ATOM 329 OH TYR A 25 -11.956 4.489 -7.233 1.00 0.00 O ATOM 0 H TYR A 25 -8.635 1.200 -3.705 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.935 3.386 -3.687 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.370 2.760 -1.971 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.640 4.348 -2.100 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.145 4.861 -4.846 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.355 2.612 -3.175 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.506 5.329 -6.835 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.716 3.073 -5.164 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.833 4.062 -7.136 1.00 0.00 H new ATOM 339 N LYS A 26 -7.037 1.839 -0.760 1.00 0.00 N ATOM 340 CA LYS A 26 -6.317 1.662 0.496 1.00 0.00 C ATOM 341 C LYS A 26 -4.829 1.442 0.244 1.00 0.00 C ATOM 342 O LYS A 26 -3.983 1.951 0.981 1.00 0.00 O ATOM 343 CB LYS A 26 -6.894 0.477 1.275 1.00 0.00 C ATOM 344 CG LYS A 26 -8.173 0.807 2.025 1.00 0.00 C ATOM 345 CD LYS A 26 -9.274 1.256 1.080 1.00 0.00 C ATOM 346 CE LYS A 26 -10.503 1.731 1.840 1.00 0.00 C ATOM 347 NZ LYS A 26 -11.297 0.591 2.377 1.00 0.00 N ATOM 0 H LYS A 26 -7.875 1.264 -0.850 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.437 2.571 1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.090 -0.342 0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.147 0.122 1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.505 -0.069 2.582 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.976 1.593 2.754 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.904 2.061 0.445 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.548 0.432 0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.195 2.378 2.661 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.129 2.331 1.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.126 0.956 2.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.613 -0.013 1.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.707 0.033 3.027 1.00 0.00 H new ATOM 361 N LEU A 27 -4.516 0.683 -0.800 1.00 0.00 N ATOM 362 CA LEU A 27 -3.129 0.397 -1.150 1.00 0.00 C ATOM 363 C LEU A 27 -2.378 1.681 -1.491 1.00 0.00 C ATOM 364 O LEU A 27 -1.291 1.931 -0.971 1.00 0.00 O ATOM 365 CB LEU A 27 -3.070 -0.571 -2.333 1.00 0.00 C ATOM 366 CG LEU A 27 -1.671 -0.935 -2.833 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.878 -1.633 -1.739 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.760 -1.813 -4.072 1.00 0.00 C ATOM 0 H LEU A 27 -5.204 0.254 -1.419 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.650 -0.065 -0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.584 -1.490 -2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.628 -0.135 -3.162 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.151 -0.015 -3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.114 -1.884 -2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.784 -0.971 -0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.395 -2.545 -1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.756 -2.062 -4.414 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.299 -2.729 -3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.289 -1.277 -4.860 1.00 0.00 H new ATOM 380 N GLN A 28 -2.967 2.490 -2.365 1.00 0.00 N ATOM 381 CA GLN A 28 -2.353 3.748 -2.773 1.00 0.00 C ATOM 382 C GLN A 28 -1.906 4.555 -1.559 1.00 0.00 C ATOM 383 O GLN A 28 -0.808 5.110 -1.540 1.00 0.00 O ATOM 384 CB GLN A 28 -3.333 4.569 -3.614 1.00 0.00 C ATOM 385 CG GLN A 28 -3.813 3.850 -4.864 1.00 0.00 C ATOM 386 CD GLN A 28 -4.342 4.802 -5.918 1.00 0.00 C ATOM 387 OE1 GLN A 28 -5.525 5.145 -5.924 1.00 0.00 O ATOM 388 NE2 GLN A 28 -3.467 5.235 -6.818 1.00 0.00 N ATOM 0 H GLN A 28 -3.867 2.297 -2.804 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.474 3.516 -3.375 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.196 4.829 -3.001 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.855 5.504 -3.904 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.991 3.270 -5.283 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.596 3.142 -4.593 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.496 4.925 -6.776 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.766 5.878 -7.552 1.00 0.00 H new ATOM 397 N ALA A 29 -2.766 4.617 -0.547 1.00 0.00 N ATOM 398 CA ALA A 29 -2.459 5.355 0.672 1.00 0.00 C ATOM 399 C ALA A 29 -1.283 4.727 1.413 1.00 0.00 C ATOM 400 O ALA A 29 -0.635 5.377 2.234 1.00 0.00 O ATOM 401 CB ALA A 29 -3.682 5.416 1.574 1.00 0.00 C ATOM 0 H ALA A 29 -3.680 4.165 -0.548 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.177 6.370 0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.438 5.970 2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.496 5.917 1.050 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.990 4.404 1.839 1.00 0.00 H new ATOM 407 N HIS A 30 -1.014 3.459 1.119 1.00 0.00 N ATOM 408 CA HIS A 30 0.084 2.742 1.758 1.00 0.00 C ATOM 409 C HIS A 30 1.389 2.960 0.998 1.00 0.00 C ATOM 410 O HIS A 30 2.459 3.070 1.599 1.00 0.00 O ATOM 411 CB HIS A 30 -0.231 1.248 1.837 1.00 0.00 C ATOM 412 CG HIS A 30 0.942 0.409 2.240 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.236 0.108 3.553 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.896 -0.195 1.494 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.322 -0.644 3.597 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.742 -0.843 2.361 1.00 0.00 N ATOM 0 H HIS A 30 -1.541 2.907 0.443 1.00 0.00 H new ATOM 0 HA HIS A 30 0.202 3.134 2.768 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.040 1.093 2.551 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.593 0.910 0.866 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.977 -0.172 0.417 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.787 -1.030 4.492 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.561 -1.389 2.094 1.00 0.00 H new ATOM 424 N LEU A 31 1.295 3.019 -0.326 1.00 0.00 N ATOM 425 CA LEU A 31 2.469 3.222 -1.168 1.00 0.00 C ATOM 426 C LEU A 31 3.212 4.492 -0.769 1.00 0.00 C ATOM 427 O LEU A 31 4.412 4.624 -1.011 1.00 0.00 O ATOM 428 CB LEU A 31 2.057 3.299 -2.640 1.00 0.00 C ATOM 429 CG LEU A 31 1.224 2.130 -3.166 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.784 2.390 -4.598 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.012 0.831 -3.076 1.00 0.00 C ATOM 0 H LEU A 31 0.418 2.929 -0.839 1.00 0.00 H new ATOM 0 HA LEU A 31 3.138 2.373 -1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.492 4.219 -2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.960 3.377 -3.246 1.00 0.00 H new ATOM 0 HG LEU A 31 0.333 2.035 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.192 1.547 -4.956 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.182 3.298 -4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.662 2.512 -5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.404 0.010 -3.455 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.921 0.915 -3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.277 0.637 -2.037 1.00 0.00 H new ATOM 443 N LYS A 32 2.493 5.424 -0.153 1.00 0.00 N ATOM 444 CA LYS A 32 3.084 6.683 0.284 1.00 0.00 C ATOM 445 C LYS A 32 3.952 6.476 1.521 1.00 0.00 C ATOM 446 O LYS A 32 4.842 7.276 1.808 1.00 0.00 O ATOM 447 CB LYS A 32 1.987 7.708 0.584 1.00 0.00 C ATOM 448 CG LYS A 32 1.456 7.633 2.004 1.00 0.00 C ATOM 449 CD LYS A 32 0.233 8.515 2.190 1.00 0.00 C ATOM 450 CE LYS A 32 -0.035 8.796 3.660 1.00 0.00 C ATOM 451 NZ LYS A 32 -0.431 7.564 4.397 1.00 0.00 N ATOM 0 H LYS A 32 1.499 5.331 0.055 1.00 0.00 H new ATOM 0 HA LYS A 32 3.714 7.059 -0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.378 8.709 0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.162 7.558 -0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.201 6.601 2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.236 7.939 2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.378 9.456 1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.637 8.030 1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.858 9.221 4.117 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.825 9.542 3.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.350 7.717 4.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.507 6.770 3.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.287 7.344 5.116 1.00 0.00 H new ATOM 465 N VAL A 33 3.688 5.396 2.250 1.00 0.00 N ATOM 466 CA VAL A 33 4.448 5.082 3.454 1.00 0.00 C ATOM 467 C VAL A 33 5.931 4.921 3.142 1.00 0.00 C ATOM 468 O VAL A 33 6.785 5.159 3.997 1.00 0.00 O ATOM 469 CB VAL A 33 3.932 3.794 4.123 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.418 3.835 4.265 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.369 2.571 3.331 1.00 0.00 C ATOM 0 H VAL A 33 2.954 4.724 2.028 1.00 0.00 H new ATOM 0 HA VAL A 33 4.313 5.918 4.140 1.00 0.00 H new ATOM 0 HB VAL A 33 4.364 3.725 5.121 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.072 2.917 4.740 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.133 4.690 4.878 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.962 3.928 3.279 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.996 1.670 3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.967 2.630 2.319 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.458 2.536 3.287 1.00 0.00 H new ATOM 481 N HIS A 34 6.231 4.517 1.912 1.00 0.00 N ATOM 482 CA HIS A 34 7.613 4.325 1.486 1.00 0.00 C ATOM 483 C HIS A 34 8.157 5.586 0.821 1.00 0.00 C ATOM 484 O HIS A 34 9.186 6.123 1.231 1.00 0.00 O ATOM 485 CB HIS A 34 7.712 3.142 0.523 1.00 0.00 C ATOM 486 CG HIS A 34 6.966 1.929 0.984 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.438 1.083 1.966 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.773 1.421 0.595 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.569 0.107 2.158 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.549 0.289 1.339 1.00 0.00 N ATOM 0 H HIS A 34 5.536 4.316 1.193 1.00 0.00 H new ATOM 0 HA HIS A 34 8.214 4.115 2.370 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.329 3.445 -0.452 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.762 2.882 0.387 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.320 1.194 2.466 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.119 1.830 -0.161 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.675 -0.703 2.865 1.00 0.00 H new