USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 139:sc= -0.414 USER MOD Set 1.2: A 15 CYS SG : rot -50:sc= -0.652 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -3.01! K(o=-4.3!,f=-6) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.233 K(o=-4.3,f=-5.6) USER MOD Single : A 9 THR OG1 : rot 28:sc= 0.0813 USER MOD Single : A 10 HIS :FLIP no HE2:sc= -0.522 F(o=-1.7,f=-0.52) USER MOD Single : A 14 MET CE :methyl 178:sc= 0 (180deg=-0.0025) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= -0.81 (180deg=-1.4) USER MOD ----------------------------------------------------------------- ATOM 88 N THR A 9 -10.823 -8.457 -4.924 1.00 0.00 N ATOM 89 CA THR A 9 -10.045 -7.949 -3.801 1.00 0.00 C ATOM 90 C THR A 9 -8.866 -7.110 -4.283 1.00 0.00 C ATOM 91 O THR A 9 -8.188 -7.470 -5.246 1.00 0.00 O ATOM 92 CB THR A 9 -9.517 -9.096 -2.919 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.608 -9.900 -2.456 1.00 0.00 O ATOM 94 CG2 THR A 9 -8.742 -8.551 -1.729 1.00 0.00 C ATOM 0 HA THR A 9 -10.715 -7.324 -3.210 1.00 0.00 H new ATOM 0 HB THR A 9 -8.845 -9.708 -3.521 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.342 -9.859 -3.104 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.379 -9.380 -1.121 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.895 -7.964 -2.084 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.395 -7.919 -1.128 1.00 0.00 H new ATOM 102 N HIS A 10 -8.628 -5.990 -3.608 1.00 0.00 N ATOM 103 CA HIS A 10 -7.529 -5.101 -3.967 1.00 0.00 C ATOM 104 C HIS A 10 -6.204 -5.626 -3.423 1.00 0.00 C ATOM 105 O HIS A 10 -5.877 -5.422 -2.253 1.00 0.00 O ATOM 106 CB HIS A 10 -7.790 -3.692 -3.433 1.00 0.00 C ATOM 107 CG HIS A 10 -9.131 -3.145 -3.818 1.00 0.00 C ATOM 108 ND1 HIS A 10 -10.378 -3.618 -3.592 1.00 0.00 N flip ATOM 109 CD2 HIS A 10 -9.290 -1.971 -4.525 1.00 0.00 C flip ATOM 110 CE1 HIS A 10 -11.260 -2.731 -4.159 1.00 0.00 C flip ATOM 111 NE2 HIS A 10 -10.578 -1.746 -4.715 1.00 0.00 N flip ATOM 0 H HIS A 10 -9.181 -5.677 -2.810 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.465 -5.064 -5.055 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.710 -3.703 -2.346 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.014 -3.022 -3.803 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -10.619 -4.474 -3.093 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.487 -1.336 -4.869 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -12.336 -2.824 -4.151 1.00 0.00 H new ATOM 119 N LEU A 11 -5.446 -6.304 -4.278 1.00 0.00 N ATOM 120 CA LEU A 11 -4.157 -6.860 -3.883 1.00 0.00 C ATOM 121 C LEU A 11 -3.022 -5.898 -4.223 1.00 0.00 C ATOM 122 O LEU A 11 -3.051 -5.228 -5.256 1.00 0.00 O ATOM 123 CB LEU A 11 -3.925 -8.205 -4.574 1.00 0.00 C ATOM 124 CG LEU A 11 -2.495 -8.742 -4.535 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.078 -9.047 -3.104 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.367 -9.984 -5.405 1.00 0.00 C ATOM 0 H LEU A 11 -5.702 -6.482 -5.249 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.170 -7.011 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.582 -8.944 -4.116 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.228 -8.112 -5.617 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.829 -7.975 -4.931 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.057 -9.428 -3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.130 -8.136 -2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.748 -9.796 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.342 -10.352 -5.365 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.044 -10.756 -5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.623 -9.735 -6.435 1.00 0.00 H new ATOM 138 N CYS A 12 -2.022 -5.838 -3.350 1.00 0.00 N ATOM 139 CA CYS A 12 -0.876 -4.961 -3.558 1.00 0.00 C ATOM 140 C CYS A 12 0.266 -5.711 -4.239 1.00 0.00 C ATOM 141 O CYS A 12 0.871 -6.607 -3.651 1.00 0.00 O ATOM 142 CB CYS A 12 -0.399 -4.386 -2.223 1.00 0.00 C ATOM 143 SG CYS A 12 0.688 -2.933 -2.386 1.00 0.00 S ATOM 0 H CYS A 12 -1.982 -6.387 -2.491 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.188 -4.143 -4.207 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.269 -4.111 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.131 -5.164 -1.673 1.00 0.00 H new ATOM 0 HG CYS A 12 0.373 -2.052 -1.484 1.00 0.00 H new ATOM 148 N ASP A 13 0.554 -5.336 -5.480 1.00 0.00 N ATOM 149 CA ASP A 13 1.624 -5.972 -6.241 1.00 0.00 C ATOM 150 C ASP A 13 2.975 -5.350 -5.901 1.00 0.00 C ATOM 151 O ASP A 13 3.837 -5.204 -6.767 1.00 0.00 O ATOM 152 CB ASP A 13 1.355 -5.848 -7.741 1.00 0.00 C ATOM 153 CG ASP A 13 -0.103 -6.080 -8.089 1.00 0.00 C ATOM 154 OD1 ASP A 13 -0.948 -5.254 -7.683 1.00 0.00 O ATOM 155 OD2 ASP A 13 -0.399 -7.086 -8.766 1.00 0.00 O ATOM 0 H ASP A 13 0.062 -4.596 -5.981 1.00 0.00 H new ATOM 0 HA ASP A 13 1.651 -7.028 -5.971 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.653 -4.856 -8.080 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.973 -6.567 -8.279 1.00 0.00 H new ATOM 160 N MET A 14 3.151 -4.985 -4.635 1.00 0.00 N ATOM 161 CA MET A 14 4.398 -4.379 -4.182 1.00 0.00 C ATOM 162 C MET A 14 4.951 -5.118 -2.967 1.00 0.00 C ATOM 163 O MET A 14 6.165 -5.251 -2.809 1.00 0.00 O ATOM 164 CB MET A 14 4.178 -2.904 -3.840 1.00 0.00 C ATOM 165 CG MET A 14 3.931 -2.028 -5.057 1.00 0.00 C ATOM 166 SD MET A 14 4.321 -0.294 -4.755 1.00 0.00 S ATOM 167 CE MET A 14 2.741 0.474 -5.105 1.00 0.00 C ATOM 0 H MET A 14 2.447 -5.098 -3.906 1.00 0.00 H new ATOM 0 HA MET A 14 5.124 -4.452 -4.991 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.328 -2.819 -3.163 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.050 -2.530 -3.304 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.533 -2.392 -5.890 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.886 -2.115 -5.356 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.811 1.547 -4.928 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.472 0.295 -6.146 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.977 0.048 -4.454 1.00 0.00 H new ATOM 177 N CYS A 15 4.053 -5.596 -2.112 1.00 0.00 N ATOM 178 CA CYS A 15 4.451 -6.321 -0.911 1.00 0.00 C ATOM 179 C CYS A 15 3.668 -7.624 -0.778 1.00 0.00 C ATOM 180 O CYS A 15 4.174 -8.614 -0.252 1.00 0.00 O ATOM 181 CB CYS A 15 4.233 -5.453 0.330 1.00 0.00 C ATOM 182 SG CYS A 15 2.518 -4.873 0.540 1.00 0.00 S ATOM 0 H CYS A 15 3.045 -5.494 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 15 5.511 -6.561 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.524 -6.021 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.894 -4.588 0.276 1.00 0.00 H new ATOM 0 HG CYS A 15 2.100 -4.342 -0.571 1.00 0.00 H new ATOM 187 N GLY A 16 2.428 -7.615 -1.259 1.00 0.00 N ATOM 188 CA GLY A 16 1.595 -8.801 -1.184 1.00 0.00 C ATOM 189 C GLY A 16 0.516 -8.685 -0.125 1.00 0.00 C ATOM 190 O GLY A 16 0.254 -9.637 0.611 1.00 0.00 O ATOM 0 H GLY A 16 1.986 -6.808 -1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.130 -8.977 -2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.220 -9.667 -0.968 1.00 0.00 H new ATOM 194 N LYS A 17 -0.111 -7.516 -0.046 1.00 0.00 N ATOM 195 CA LYS A 17 -1.167 -7.279 0.930 1.00 0.00 C ATOM 196 C LYS A 17 -2.530 -7.204 0.250 1.00 0.00 C ATOM 197 O LYS A 17 -2.684 -6.558 -0.787 1.00 0.00 O ATOM 198 CB LYS A 17 -0.897 -5.983 1.698 1.00 0.00 C ATOM 199 CG LYS A 17 0.113 -6.140 2.822 1.00 0.00 C ATOM 200 CD LYS A 17 -0.083 -5.087 3.899 1.00 0.00 C ATOM 201 CE LYS A 17 0.729 -5.407 5.145 1.00 0.00 C ATOM 202 NZ LYS A 17 0.142 -4.785 6.364 1.00 0.00 N ATOM 0 H LYS A 17 0.094 -6.718 -0.647 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.175 -8.115 1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.537 -5.226 1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.835 -5.614 2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.018 -7.133 3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.123 -6.065 2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.210 -4.111 3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.140 -5.023 4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.780 -6.488 5.277 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.751 -5.053 5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.724 -5.026 7.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.116 -3.752 6.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.825 -5.142 6.505 1.00 0.00 H new ATOM 216 N LYS A 18 -3.518 -7.869 0.840 1.00 0.00 N ATOM 217 CA LYS A 18 -4.869 -7.877 0.293 1.00 0.00 C ATOM 218 C LYS A 18 -5.757 -6.872 1.022 1.00 0.00 C ATOM 219 O LYS A 18 -5.752 -6.802 2.251 1.00 0.00 O ATOM 220 CB LYS A 18 -5.476 -9.278 0.397 1.00 0.00 C ATOM 221 CG LYS A 18 -5.240 -10.135 -0.834 1.00 0.00 C ATOM 222 CD LYS A 18 -5.477 -11.608 -0.543 1.00 0.00 C ATOM 223 CE LYS A 18 -5.925 -12.357 -1.788 1.00 0.00 C ATOM 224 NZ LYS A 18 -6.650 -13.613 -1.449 1.00 0.00 N ATOM 0 H LYS A 18 -3.408 -8.410 1.698 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.810 -7.590 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.056 -9.783 1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.549 -9.188 0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.903 -9.811 -1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.219 -9.993 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.561 -12.056 -0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.233 -11.709 0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.572 -11.714 -2.385 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.056 -12.594 -2.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.939 -14.094 -2.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.025 -14.237 -0.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.493 -13.385 -0.885 1.00 0.00 H new ATOM 238 N PHE A 19 -6.518 -6.098 0.256 1.00 0.00 N ATOM 239 CA PHE A 19 -7.411 -5.097 0.829 1.00 0.00 C ATOM 240 C PHE A 19 -8.829 -5.261 0.289 1.00 0.00 C ATOM 241 O PHE A 19 -9.035 -5.826 -0.785 1.00 0.00 O ATOM 242 CB PHE A 19 -6.897 -3.689 0.524 1.00 0.00 C ATOM 243 CG PHE A 19 -5.500 -3.441 1.017 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.408 -3.952 0.332 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.278 -2.698 2.165 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.122 -3.726 0.783 1.00 0.00 C ATOM 247 CE2 PHE A 19 -3.993 -2.468 2.620 1.00 0.00 C ATOM 248 CZ PHE A 19 -2.914 -2.984 1.929 1.00 0.00 C ATOM 0 H PHE A 19 -6.535 -6.144 -0.763 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.433 -5.242 1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.928 -3.525 -0.553 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.568 -2.960 0.977 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.565 -4.533 -0.565 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.118 -2.294 2.710 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.280 -4.129 0.240 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.833 -1.885 3.515 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.910 -2.807 2.284 1.00 0.00 H new ATOM 258 N LYS A 20 -9.803 -4.763 1.042 1.00 0.00 N ATOM 259 CA LYS A 20 -11.203 -4.852 0.641 1.00 0.00 C ATOM 260 C LYS A 20 -11.743 -3.482 0.245 1.00 0.00 C ATOM 261 O LYS A 20 -12.955 -3.286 0.149 1.00 0.00 O ATOM 262 CB LYS A 20 -12.044 -5.435 1.778 1.00 0.00 C ATOM 263 CG LYS A 20 -11.975 -4.627 3.062 1.00 0.00 C ATOM 264 CD LYS A 20 -13.055 -3.558 3.107 1.00 0.00 C ATOM 265 CE LYS A 20 -13.089 -2.856 4.456 1.00 0.00 C ATOM 266 NZ LYS A 20 -12.124 -1.724 4.516 1.00 0.00 N ATOM 0 H LYS A 20 -9.649 -4.293 1.934 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.266 -5.512 -0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.083 -5.499 1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.710 -6.453 1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.085 -5.293 3.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.994 -4.159 3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.877 -2.826 2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.026 -4.012 2.907 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.096 -2.485 4.647 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.858 -3.572 5.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.177 -1.271 5.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.160 -2.081 4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.360 -1.028 3.780 1.00 0.00 H new ATOM 280 N SER A 21 -10.837 -2.537 0.015 1.00 0.00 N ATOM 281 CA SER A 21 -11.224 -1.184 -0.368 1.00 0.00 C ATOM 282 C SER A 21 -10.049 -0.440 -0.994 1.00 0.00 C ATOM 283 O SER A 21 -8.942 -0.435 -0.453 1.00 0.00 O ATOM 284 CB SER A 21 -11.740 -0.414 0.849 1.00 0.00 C ATOM 285 OG SER A 21 -12.488 0.723 0.454 1.00 0.00 O ATOM 0 H SER A 21 -9.830 -2.683 0.087 1.00 0.00 H new ATOM 0 HA SER A 21 -12.021 -1.256 -1.108 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.362 -1.068 1.460 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.900 -0.103 1.469 1.00 0.00 H new ATOM 0 HG SER A 21 -12.808 1.197 1.250 1.00 0.00 H new ATOM 291 N LYS A 22 -10.296 0.190 -2.137 1.00 0.00 N ATOM 292 CA LYS A 22 -9.261 0.939 -2.839 1.00 0.00 C ATOM 293 C LYS A 22 -8.653 2.005 -1.933 1.00 0.00 C ATOM 294 O LYS A 22 -7.433 2.145 -1.854 1.00 0.00 O ATOM 295 CB LYS A 22 -9.838 1.592 -4.096 1.00 0.00 C ATOM 296 CG LYS A 22 -11.097 2.402 -3.838 1.00 0.00 C ATOM 297 CD LYS A 22 -11.791 2.783 -5.135 1.00 0.00 C ATOM 298 CE LYS A 22 -10.957 3.763 -5.946 1.00 0.00 C ATOM 299 NZ LYS A 22 -11.570 4.047 -7.273 1.00 0.00 N ATOM 0 H LYS A 22 -11.206 0.197 -2.598 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.475 0.241 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.082 2.242 -4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.059 0.816 -4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.780 1.825 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.843 3.304 -3.282 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.978 1.886 -5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.762 3.226 -4.913 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.848 4.694 -5.390 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.955 3.357 -6.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.972 4.719 -7.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.651 3.163 -7.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.516 4.458 -7.138 1.00 0.00 H new ATOM 313 N GLY A 23 -9.513 2.755 -1.249 1.00 0.00 N ATOM 314 CA GLY A 23 -9.041 3.798 -0.356 1.00 0.00 C ATOM 315 C GLY A 23 -8.072 3.275 0.686 1.00 0.00 C ATOM 316 O GLY A 23 -7.039 3.891 0.949 1.00 0.00 O ATOM 0 H GLY A 23 -10.527 2.659 -1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.555 4.579 -0.940 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.894 4.258 0.144 1.00 0.00 H new ATOM 320 N THR A 24 -8.406 2.135 1.283 1.00 0.00 N ATOM 321 CA THR A 24 -7.560 1.531 2.304 1.00 0.00 C ATOM 322 C THR A 24 -6.210 1.122 1.728 1.00 0.00 C ATOM 323 O THR A 24 -5.165 1.370 2.331 1.00 0.00 O ATOM 324 CB THR A 24 -8.233 0.295 2.932 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.508 0.655 3.476 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.359 -0.300 4.026 1.00 0.00 C ATOM 0 H THR A 24 -9.257 1.612 1.077 1.00 0.00 H new ATOM 0 HA THR A 24 -7.409 2.285 3.076 1.00 0.00 H new ATOM 0 HB THR A 24 -8.370 -0.453 2.151 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.930 -0.136 3.872 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.855 -1.171 4.454 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.400 -0.600 3.603 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.195 0.444 4.806 1.00 0.00 H new ATOM 334 N LEU A 25 -6.236 0.495 0.557 1.00 0.00 N ATOM 335 CA LEU A 25 -5.013 0.052 -0.102 1.00 0.00 C ATOM 336 C LEU A 25 -4.164 1.245 -0.532 1.00 0.00 C ATOM 337 O LEU A 25 -2.939 1.224 -0.414 1.00 0.00 O ATOM 338 CB LEU A 25 -5.349 -0.813 -1.317 1.00 0.00 C ATOM 339 CG LEU A 25 -4.266 -0.910 -2.393 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.113 -1.778 -1.913 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.848 -1.460 -3.687 1.00 0.00 C ATOM 0 H LEU A 25 -7.092 0.282 0.044 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.440 -0.541 0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.578 -1.820 -0.969 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.256 -0.421 -1.777 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.883 0.092 -2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.352 -1.836 -2.691 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.679 -1.342 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.480 -2.780 -1.690 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.064 -1.522 -4.441 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.259 -2.454 -3.508 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.639 -0.799 -4.040 1.00 0.00 H new ATOM 353 N LYS A 26 -4.824 2.285 -1.030 1.00 0.00 N ATOM 354 CA LYS A 26 -4.132 3.489 -1.475 1.00 0.00 C ATOM 355 C LYS A 26 -3.265 4.062 -0.359 1.00 0.00 C ATOM 356 O LYS A 26 -2.054 4.219 -0.518 1.00 0.00 O ATOM 357 CB LYS A 26 -5.142 4.540 -1.942 1.00 0.00 C ATOM 358 CG LYS A 26 -4.521 5.898 -2.220 1.00 0.00 C ATOM 359 CD LYS A 26 -5.556 6.891 -2.723 1.00 0.00 C ATOM 360 CE LYS A 26 -6.258 7.596 -1.573 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.550 8.843 -1.172 1.00 0.00 N ATOM 0 H LYS A 26 -5.838 2.318 -1.136 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.486 3.219 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.634 4.183 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.915 4.652 -1.182 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.059 6.281 -1.310 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.727 5.792 -2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.072 7.629 -3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.292 6.371 -3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.280 7.837 -1.864 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.320 6.923 -0.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.060 9.294 -0.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.582 8.611 -0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.513 9.496 -1.980 1.00 0.00 H new ATOM 375 N SER A 27 -3.892 4.371 0.772 1.00 0.00 N ATOM 376 CA SER A 27 -3.177 4.929 1.914 1.00 0.00 C ATOM 377 C SER A 27 -1.988 4.052 2.292 1.00 0.00 C ATOM 378 O SER A 27 -0.950 4.549 2.732 1.00 0.00 O ATOM 379 CB SER A 27 -4.119 5.073 3.111 1.00 0.00 C ATOM 380 OG SER A 27 -3.568 5.932 4.093 1.00 0.00 O ATOM 0 H SER A 27 -4.893 4.244 0.922 1.00 0.00 H new ATOM 0 HA SER A 27 -2.805 5.914 1.632 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.079 5.466 2.777 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.310 4.093 3.547 1.00 0.00 H new ATOM 0 HG SER A 27 -4.190 6.009 4.847 1.00 0.00 H new ATOM 386 N HIS A 28 -2.146 2.744 2.117 1.00 0.00 N ATOM 387 CA HIS A 28 -1.085 1.796 2.439 1.00 0.00 C ATOM 388 C HIS A 28 0.051 1.887 1.424 1.00 0.00 C ATOM 389 O HIS A 28 1.226 1.899 1.792 1.00 0.00 O ATOM 390 CB HIS A 28 -1.639 0.371 2.475 1.00 0.00 C ATOM 391 CG HIS A 28 -0.617 -0.677 2.159 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.294 -1.144 3.082 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.366 -1.351 1.012 1.00 0.00 C ATOM 394 CE1 HIS A 28 1.062 -2.058 2.517 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.681 -2.203 1.261 1.00 0.00 N ATOM 0 H HIS A 28 -2.998 2.316 1.754 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.691 2.050 3.423 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.053 0.176 3.464 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.461 0.291 1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.892 -1.239 0.075 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.865 -2.595 3.000 1.00 0.00 H new ATOM 0 HE2 HIS A 28 1.097 -2.844 0.586 1.00 0.00 H new ATOM 403 N LYS A 29 -0.307 1.949 0.146 1.00 0.00 N ATOM 404 CA LYS A 29 0.681 2.039 -0.922 1.00 0.00 C ATOM 405 C LYS A 29 1.616 3.224 -0.700 1.00 0.00 C ATOM 406 O LYS A 29 2.833 3.104 -0.850 1.00 0.00 O ATOM 407 CB LYS A 29 -0.015 2.173 -2.278 1.00 0.00 C ATOM 408 CG LYS A 29 -0.437 0.843 -2.879 1.00 0.00 C ATOM 409 CD LYS A 29 -0.794 0.984 -4.350 1.00 0.00 C ATOM 410 CE LYS A 29 -2.132 1.684 -4.533 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.985 3.166 -4.550 1.00 0.00 N ATOM 0 H LYS A 29 -1.275 1.939 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 29 1.274 1.124 -0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.895 2.806 -2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.655 2.680 -2.972 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.371 0.120 -2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.294 0.451 -2.332 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.014 1.547 -4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.832 -0.002 -4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.590 1.354 -5.465 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.806 1.395 -3.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.739 3.583 -5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.055 3.533 -3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.059 3.418 -4.950 1.00 0.00 H new ATOM 425 N LEU A 30 1.041 4.366 -0.340 1.00 0.00 N ATOM 426 CA LEU A 30 1.824 5.572 -0.095 1.00 0.00 C ATOM 427 C LEU A 30 3.090 5.250 0.691 1.00 0.00 C ATOM 428 O LEU A 30 4.167 5.770 0.396 1.00 0.00 O ATOM 429 CB LEU A 30 0.986 6.602 0.665 1.00 0.00 C ATOM 430 CG LEU A 30 -0.355 6.975 0.032 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.177 7.826 0.987 1.00 0.00 C ATOM 432 CD2 LEU A 30 -0.138 7.706 -1.285 1.00 0.00 C ATOM 0 H LEU A 30 0.036 4.482 -0.211 1.00 0.00 H new ATOM 0 HA LEU A 30 2.114 5.989 -1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.798 6.219 1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.577 7.511 0.777 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.907 6.057 -0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.128 8.082 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.362 7.267 1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.631 8.739 1.222 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.103 7.964 -1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.434 8.616 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.411 7.062 -1.972 1.00 0.00 H new ATOM 444 N LEU A 31 2.955 4.387 1.692 1.00 0.00 N ATOM 445 CA LEU A 31 4.089 3.992 2.521 1.00 0.00 C ATOM 446 C LEU A 31 5.250 3.505 1.659 1.00 0.00 C ATOM 447 O LEU A 31 6.404 3.863 1.894 1.00 0.00 O ATOM 448 CB LEU A 31 3.672 2.895 3.502 1.00 0.00 C ATOM 449 CG LEU A 31 2.572 3.267 4.497 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.948 2.016 5.095 1.00 0.00 C ATOM 451 CD2 LEU A 31 3.127 4.165 5.593 1.00 0.00 C ATOM 0 H LEU A 31 2.071 3.947 1.949 1.00 0.00 H new ATOM 0 HA LEU A 31 4.419 4.866 3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.338 2.030 2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.553 2.584 4.064 1.00 0.00 H new ATOM 0 HG LEU A 31 1.796 3.815 3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.167 2.300 5.801 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.515 1.410 4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.714 1.440 5.614 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.331 4.420 6.292 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.922 3.642 6.124 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.526 5.077 5.149 1.00 0.00 H new ATOM 463 N HIS A 32 4.935 2.688 0.658 1.00 0.00 N ATOM 464 CA HIS A 32 5.952 2.155 -0.241 1.00 0.00 C ATOM 465 C HIS A 32 6.772 3.280 -0.863 1.00 0.00 C ATOM 466 O HIS A 32 8.003 3.246 -0.851 1.00 0.00 O ATOM 467 CB HIS A 32 5.300 1.315 -1.341 1.00 0.00 C ATOM 468 CG HIS A 32 4.750 0.011 -0.852 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.426 -0.809 0.027 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.580 -0.614 -1.123 1.00 0.00 C ATOM 471 CE1 HIS A 32 4.697 -1.882 0.274 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.571 -1.788 -0.411 1.00 0.00 N ATOM 0 H HIS A 32 3.985 2.381 0.450 1.00 0.00 H new ATOM 0 HA HIS A 32 6.621 1.522 0.342 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.495 1.891 -1.798 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.035 1.120 -2.122 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.799 -0.256 -1.777 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.974 -2.698 0.925 1.00 0.00 H new ATOM 0 HE2 HIS A 32 2.818 -2.476 -0.411 1.00 0.00 H new