USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 173 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 63:sc= 3.55 USER MOD Set 1.2: A 15 CYS SG : rot -37:sc= 1.27 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -0.0406 K(o=4.8,f=1.2) USER MOD Set 2.1: A 19 THR OG1 : rot 140:sc= 0.0811 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.0741 K(o=0.16,f=-0.4) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 2.31 (180deg=2.17) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 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 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -163:sc= 0 (180deg=-0.0619) USER MOD Single : A 30 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.973 -5.933 -2.989 1.00 0.00 N ATOM 91 CA PRO A 9 -5.418 -5.623 -4.312 1.00 0.00 C ATOM 92 C PRO A 9 -4.162 -4.737 -4.299 1.00 0.00 C ATOM 93 O PRO A 9 -3.238 -4.986 -5.077 1.00 0.00 O ATOM 94 CB PRO A 9 -6.554 -4.963 -5.101 1.00 0.00 C ATOM 95 CG PRO A 9 -7.431 -4.377 -4.005 1.00 0.00 C ATOM 96 CD PRO A 9 -7.325 -5.425 -2.907 1.00 0.00 C ATOM 0 HA PRO A 9 -5.067 -6.547 -4.771 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.182 -4.193 -5.777 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.097 -5.686 -5.710 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.071 -3.403 -3.673 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.460 -4.240 -4.338 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.522 -4.989 -1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.054 -6.222 -3.053 1.00 0.00 H new ATOM 104 N PHE A 10 -4.101 -3.717 -3.434 1.00 0.00 N ATOM 105 CA PHE A 10 -3.016 -2.731 -3.417 1.00 0.00 C ATOM 106 C PHE A 10 -2.090 -2.979 -2.238 1.00 0.00 C ATOM 107 O PHE A 10 -2.288 -2.463 -1.141 1.00 0.00 O ATOM 108 CB PHE A 10 -3.591 -1.314 -3.478 1.00 0.00 C ATOM 109 CG PHE A 10 -4.470 -1.108 -4.690 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.878 -0.949 -5.956 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.868 -1.185 -4.575 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.683 -0.881 -7.104 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.673 -1.137 -5.724 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.080 -0.971 -6.989 1.00 0.00 C ATOM 0 H PHE A 10 -4.811 -3.552 -2.720 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.395 -2.842 -4.306 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.169 -1.119 -2.575 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.774 -0.592 -3.496 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.804 -0.879 -6.045 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.324 -1.281 -3.601 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.228 -0.759 -8.076 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.746 -1.227 -5.637 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.699 -0.913 -7.872 1.00 0.00 H new ATOM 124 N LYS A 11 -1.076 -3.793 -2.521 1.00 0.00 N ATOM 125 CA LYS A 11 0.003 -4.214 -1.624 1.00 0.00 C ATOM 126 C LYS A 11 1.193 -3.253 -1.762 1.00 0.00 C ATOM 127 O LYS A 11 1.741 -3.080 -2.854 1.00 0.00 O ATOM 128 CB LYS A 11 0.348 -5.684 -1.953 1.00 0.00 C ATOM 129 CG LYS A 11 1.004 -6.502 -0.829 1.00 0.00 C ATOM 130 CD LYS A 11 2.414 -6.063 -0.436 1.00 0.00 C ATOM 131 CE LYS A 11 3.000 -7.107 0.518 1.00 0.00 C ATOM 132 NZ LYS A 11 4.375 -6.760 0.938 1.00 0.00 N ATOM 0 H LYS A 11 -0.978 -4.206 -3.448 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.296 -4.170 -0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.569 -6.191 -2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.014 -5.693 -2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.367 -6.451 0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.040 -7.547 -1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.041 -5.966 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.386 -5.085 0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.362 -7.193 1.398 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.004 -8.082 0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.692 -7.425 1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.013 -6.819 0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.388 -5.792 1.318 1.00 0.00 H new ATOM 146 N CYS A 12 1.564 -2.630 -0.649 1.00 0.00 N ATOM 147 CA CYS A 12 2.718 -1.739 -0.483 1.00 0.00 C ATOM 148 C CYS A 12 4.037 -2.347 -1.008 1.00 0.00 C ATOM 149 O CYS A 12 4.307 -3.547 -0.875 1.00 0.00 O ATOM 150 CB CYS A 12 2.784 -1.393 1.009 1.00 0.00 C ATOM 151 SG CYS A 12 4.238 -0.386 1.461 1.00 0.00 S ATOM 0 H CYS A 12 1.038 -2.737 0.218 1.00 0.00 H new ATOM 0 HA CYS A 12 2.590 -0.840 -1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.878 -0.855 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.798 -2.317 1.588 1.00 0.00 H new ATOM 0 HG CYS A 12 4.177 0.762 0.854 1.00 0.00 H new ATOM 156 N SER A 13 4.877 -1.497 -1.600 1.00 0.00 N ATOM 157 CA SER A 13 6.177 -1.877 -2.172 1.00 0.00 C ATOM 158 C SER A 13 7.275 -2.069 -1.113 1.00 0.00 C ATOM 159 O SER A 13 8.366 -2.536 -1.444 1.00 0.00 O ATOM 160 CB SER A 13 6.635 -0.814 -3.182 1.00 0.00 C ATOM 161 OG SER A 13 5.664 -0.625 -4.201 1.00 0.00 O ATOM 0 H SER A 13 4.672 -0.503 -1.699 1.00 0.00 H new ATOM 0 HA SER A 13 6.028 -2.839 -2.662 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.813 0.129 -2.666 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.582 -1.117 -3.629 1.00 0.00 H new ATOM 0 HG SER A 13 5.979 0.058 -4.830 1.00 0.00 H new ATOM 167 N LEU A 14 7.008 -1.697 0.147 1.00 0.00 N ATOM 168 CA LEU A 14 8.006 -1.597 1.223 1.00 0.00 C ATOM 169 C LEU A 14 7.670 -2.468 2.438 1.00 0.00 C ATOM 170 O LEU A 14 8.568 -3.080 3.023 1.00 0.00 O ATOM 171 CB LEU A 14 8.099 -0.126 1.671 1.00 0.00 C ATOM 172 CG LEU A 14 8.354 0.876 0.531 1.00 0.00 C ATOM 173 CD1 LEU A 14 8.250 2.302 1.057 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.724 0.683 -0.117 1.00 0.00 C ATOM 0 H LEU A 14 6.067 -1.451 0.455 1.00 0.00 H new ATOM 0 HA LEU A 14 8.954 -1.958 0.824 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.172 0.146 2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.900 -0.033 2.405 1.00 0.00 H new ATOM 0 HG LEU A 14 7.594 0.694 -0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.432 3.004 0.243 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.252 2.468 1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.991 2.456 1.841 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.855 1.414 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.504 0.820 0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.792 -0.323 -0.531 1.00 0.00 H new ATOM 186 N CYS A 15 6.387 -2.509 2.807 1.00 0.00 N ATOM 187 CA CYS A 15 5.874 -3.252 3.961 1.00 0.00 C ATOM 188 C CYS A 15 4.727 -4.214 3.606 1.00 0.00 C ATOM 189 O CYS A 15 4.353 -4.386 2.445 1.00 0.00 O ATOM 190 CB CYS A 15 5.540 -2.270 5.096 1.00 0.00 C ATOM 191 SG CYS A 15 3.985 -1.391 4.863 1.00 0.00 S ATOM 0 H CYS A 15 5.656 -2.013 2.297 1.00 0.00 H new ATOM 0 HA CYS A 15 6.658 -3.918 4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.499 -2.818 6.038 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.348 -1.543 5.185 1.00 0.00 H new ATOM 0 HG CYS A 15 3.828 -1.113 3.603 1.00 0.00 H new ATOM 196 N GLU A 16 4.192 -4.886 4.624 1.00 0.00 N ATOM 197 CA GLU A 16 3.116 -5.873 4.498 1.00 0.00 C ATOM 198 C GLU A 16 1.705 -5.259 4.492 1.00 0.00 C ATOM 199 O GLU A 16 0.705 -5.981 4.543 1.00 0.00 O ATOM 200 CB GLU A 16 3.307 -6.967 5.570 1.00 0.00 C ATOM 201 CG GLU A 16 2.996 -8.382 5.055 1.00 0.00 C ATOM 202 CD GLU A 16 4.172 -8.966 4.244 1.00 0.00 C ATOM 203 OE1 GLU A 16 4.464 -8.458 3.132 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.811 -9.943 4.708 1.00 0.00 O ATOM 0 H GLU A 16 4.502 -4.757 5.587 1.00 0.00 H new ATOM 0 HA GLU A 16 3.191 -6.334 3.513 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.335 -6.937 5.931 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.663 -6.748 6.422 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.776 -9.036 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.102 -8.354 4.431 1.00 0.00 H new ATOM 211 N TYR A 17 1.606 -3.930 4.396 1.00 0.00 N ATOM 212 CA TYR A 17 0.335 -3.228 4.211 1.00 0.00 C ATOM 213 C TYR A 17 -0.333 -3.575 2.877 1.00 0.00 C ATOM 214 O TYR A 17 0.315 -3.581 1.824 1.00 0.00 O ATOM 215 CB TYR A 17 0.598 -1.725 4.307 1.00 0.00 C ATOM 216 CG TYR A 17 -0.624 -0.840 4.096 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.958 -0.395 2.802 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.411 -0.439 5.193 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.060 0.459 2.601 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.516 0.416 4.999 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.844 0.866 3.700 1.00 0.00 C ATOM 222 OH TYR A 17 -3.901 1.699 3.501 1.00 0.00 O ATOM 0 H TYR A 17 2.412 -3.307 4.445 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.357 -3.545 4.991 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.020 -1.508 5.288 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.354 -1.456 3.569 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.364 -0.711 1.957 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.168 -0.787 6.186 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.304 0.802 1.606 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.112 0.727 5.844 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.338 1.883 4.358 1.00 0.00 H new ATOM 232 N ALA A 18 -1.649 -3.807 2.910 1.00 0.00 N ATOM 233 CA ALA A 18 -2.464 -3.928 1.708 1.00 0.00 C ATOM 234 C ALA A 18 -3.908 -3.459 1.920 1.00 0.00 C ATOM 235 O ALA A 18 -4.512 -3.717 2.966 1.00 0.00 O ATOM 236 CB ALA A 18 -2.416 -5.365 1.186 1.00 0.00 C ATOM 0 H ALA A 18 -2.176 -3.916 3.776 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.039 -3.263 0.956 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.028 -5.446 0.288 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.386 -5.632 0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.800 -6.042 1.949 1.00 0.00 H new ATOM 242 N THR A 19 -4.476 -2.811 0.903 1.00 0.00 N ATOM 243 CA THR A 19 -5.787 -2.140 0.952 1.00 0.00 C ATOM 244 C THR A 19 -6.613 -2.376 -0.322 1.00 0.00 C ATOM 245 O THR A 19 -6.082 -2.802 -1.350 1.00 0.00 O ATOM 246 CB THR A 19 -5.581 -0.641 1.229 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.827 0.013 1.387 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.779 0.056 0.141 1.00 0.00 C ATOM 0 H THR A 19 -4.027 -2.733 -0.009 1.00 0.00 H new ATOM 0 HA THR A 19 -6.367 -2.576 1.766 1.00 0.00 H new ATOM 0 HB THR A 19 -5.007 -0.577 2.154 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.763 0.667 2.114 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.666 1.111 0.391 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.795 -0.406 0.062 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.301 -0.037 -0.812 1.00 0.00 H new ATOM 256 N ARG A 20 -7.926 -2.109 -0.251 1.00 0.00 N ATOM 257 CA ARG A 20 -8.928 -2.304 -1.320 1.00 0.00 C ATOM 258 C ARG A 20 -9.135 -1.095 -2.244 1.00 0.00 C ATOM 259 O ARG A 20 -9.926 -1.183 -3.182 1.00 0.00 O ATOM 260 CB ARG A 20 -10.245 -2.816 -0.692 1.00 0.00 C ATOM 261 CG ARG A 20 -10.186 -4.320 -0.370 1.00 0.00 C ATOM 262 CD ARG A 20 -10.468 -5.180 -1.615 1.00 0.00 C ATOM 263 NE ARG A 20 -10.267 -6.623 -1.359 1.00 0.00 N ATOM 264 CZ ARG A 20 -10.745 -7.621 -2.082 1.00 0.00 C ATOM 265 NH1 ARG A 20 -11.544 -7.430 -3.093 1.00 0.00 N ATOM 266 NH2 ARG A 20 -10.417 -8.850 -1.809 1.00 0.00 N ATOM 0 H ARG A 20 -8.344 -1.730 0.599 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.531 -3.060 -1.998 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.452 -2.258 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.071 -2.624 -1.377 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.202 -4.568 0.029 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.914 -4.555 0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.493 -5.011 -1.945 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.815 -4.863 -2.428 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.705 -6.872 -0.545 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.822 -6.483 -3.351 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.891 -8.227 -3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.787 -9.049 -1.032 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.790 -9.614 -2.372 1.00 0.00 H new ATOM 280 N SER A 21 -8.405 0.002 -2.031 1.00 0.00 N ATOM 281 CA SER A 21 -8.402 1.182 -2.913 1.00 0.00 C ATOM 282 C SER A 21 -6.990 1.708 -3.174 1.00 0.00 C ATOM 283 O SER A 21 -6.195 1.881 -2.248 1.00 0.00 O ATOM 284 CB SER A 21 -9.275 2.290 -2.320 1.00 0.00 C ATOM 285 OG SER A 21 -9.210 3.452 -3.133 1.00 0.00 O ATOM 0 H SER A 21 -7.786 0.102 -1.227 1.00 0.00 H new ATOM 0 HA SER A 21 -8.814 0.868 -3.872 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.307 1.948 -2.243 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.941 2.525 -1.309 1.00 0.00 H new ATOM 0 HG SER A 21 -9.773 4.154 -2.746 1.00 0.00 H new ATOM 291 N LYS A 22 -6.689 2.037 -4.436 1.00 0.00 N ATOM 292 CA LYS A 22 -5.403 2.630 -4.838 1.00 0.00 C ATOM 293 C LYS A 22 -5.153 3.991 -4.177 1.00 0.00 C ATOM 294 O LYS A 22 -4.008 4.320 -3.873 1.00 0.00 O ATOM 295 CB LYS A 22 -5.313 2.675 -6.374 1.00 0.00 C ATOM 296 CG LYS A 22 -6.290 3.654 -7.053 1.00 0.00 C ATOM 297 CD LYS A 22 -6.176 3.638 -8.587 1.00 0.00 C ATOM 298 CE LYS A 22 -6.592 2.292 -9.198 1.00 0.00 C ATOM 299 NZ LYS A 22 -6.543 2.330 -10.683 1.00 0.00 N ATOM 0 H LYS A 22 -7.334 1.899 -5.214 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.596 1.994 -4.474 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.296 2.946 -6.656 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.496 1.674 -6.764 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.310 3.400 -6.766 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.098 4.663 -6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.800 4.429 -9.002 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.148 3.860 -8.873 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.933 1.505 -8.831 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.601 2.040 -8.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.830 1.406 -11.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.191 3.064 -11.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.574 2.547 -10.993 1.00 0.00 H new ATOM 313 N SER A 23 -6.217 4.737 -3.867 1.00 0.00 N ATOM 314 CA SER A 23 -6.156 6.019 -3.149 1.00 0.00 C ATOM 315 C SER A 23 -5.791 5.851 -1.668 1.00 0.00 C ATOM 316 O SER A 23 -5.098 6.705 -1.112 1.00 0.00 O ATOM 317 CB SER A 23 -7.495 6.755 -3.267 1.00 0.00 C ATOM 318 OG SER A 23 -7.813 6.984 -4.632 1.00 0.00 O ATOM 0 H SER A 23 -7.168 4.462 -4.113 1.00 0.00 H new ATOM 0 HA SER A 23 -5.364 6.605 -3.616 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.283 6.167 -2.797 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.444 7.705 -2.734 1.00 0.00 H new ATOM 0 HG SER A 23 -8.671 7.453 -4.694 1.00 0.00 H new ATOM 324 N ASN A 24 -6.185 4.735 -1.039 1.00 0.00 N ATOM 325 CA ASN A 24 -5.761 4.391 0.323 1.00 0.00 C ATOM 326 C ASN A 24 -4.266 4.041 0.345 1.00 0.00 C ATOM 327 O ASN A 24 -3.519 4.589 1.156 1.00 0.00 O ATOM 328 CB ASN A 24 -6.597 3.222 0.871 1.00 0.00 C ATOM 329 CG ASN A 24 -8.054 3.527 1.163 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.523 4.658 1.146 1.00 0.00 O ATOM 331 ND2 ASN A 24 -8.816 2.498 1.448 1.00 0.00 N ATOM 0 H ASN A 24 -6.807 4.046 -1.461 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.923 5.257 0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.554 2.403 0.153 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.130 2.866 1.789 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.805 2.638 1.657 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.420 1.558 1.461 1.00 0.00 H new ATOM 338 N LEU A 25 -3.803 3.189 -0.582 1.00 0.00 N ATOM 339 CA LEU A 25 -2.380 2.854 -0.671 1.00 0.00 C ATOM 340 C LEU A 25 -1.530 4.098 -0.953 1.00 0.00 C ATOM 341 O LEU A 25 -0.550 4.337 -0.260 1.00 0.00 O ATOM 342 CB LEU A 25 -2.114 1.740 -1.704 1.00 0.00 C ATOM 343 CG LEU A 25 -0.616 1.378 -1.783 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.016 0.986 -0.431 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.330 0.248 -2.765 1.00 0.00 C ATOM 0 H LEU A 25 -4.391 2.724 -1.274 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.080 2.464 0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.689 0.853 -1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.462 2.063 -2.685 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.145 2.297 -2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.039 0.744 -0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.116 1.818 0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.543 0.117 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.740 0.038 -2.777 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.872 -0.647 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.653 0.543 -3.763 1.00 0.00 H new ATOM 357 N LYS A 26 -1.938 4.939 -1.903 1.00 0.00 N ATOM 358 CA LYS A 26 -1.272 6.220 -2.214 1.00 0.00 C ATOM 359 C LYS A 26 -1.065 7.090 -0.966 1.00 0.00 C ATOM 360 O LYS A 26 -0.011 7.708 -0.811 1.00 0.00 O ATOM 361 CB LYS A 26 -2.092 6.933 -3.306 1.00 0.00 C ATOM 362 CG LYS A 26 -1.534 8.288 -3.788 1.00 0.00 C ATOM 363 CD LYS A 26 -1.996 9.537 -3.012 1.00 0.00 C ATOM 364 CE LYS A 26 -3.519 9.736 -3.065 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.924 11.027 -2.446 1.00 0.00 N ATOM 0 H LYS A 26 -2.751 4.754 -2.491 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.266 6.028 -2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.172 6.268 -4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.103 7.091 -2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.446 8.243 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.807 8.416 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.680 9.451 -1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.504 10.418 -3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.854 9.708 -4.102 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.012 8.913 -2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.958 11.128 -2.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.625 11.043 -1.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.472 11.813 -2.956 1.00 0.00 H new ATOM 379 N ALA A 27 -2.028 7.094 -0.045 1.00 0.00 N ATOM 380 CA ALA A 27 -1.926 7.817 1.223 1.00 0.00 C ATOM 381 C ALA A 27 -0.953 7.132 2.201 1.00 0.00 C ATOM 382 O ALA A 27 -0.145 7.801 2.845 1.00 0.00 O ATOM 383 CB ALA A 27 -3.331 7.944 1.821 1.00 0.00 C ATOM 0 H ALA A 27 -2.908 6.591 -0.158 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.514 8.809 1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.276 8.481 2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.972 8.491 1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.745 6.950 1.991 1.00 0.00 H new ATOM 389 N HIS A 28 -0.966 5.797 2.257 1.00 0.00 N ATOM 390 CA HIS A 28 -0.026 4.992 3.038 1.00 0.00 C ATOM 391 C HIS A 28 1.431 5.155 2.559 1.00 0.00 C ATOM 392 O HIS A 28 2.339 5.285 3.382 1.00 0.00 O ATOM 393 CB HIS A 28 -0.488 3.533 2.998 1.00 0.00 C ATOM 394 CG HIS A 28 0.543 2.586 3.541 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.702 2.236 4.859 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.547 1.991 2.829 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.775 1.441 4.951 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.341 1.259 3.733 1.00 0.00 N ATOM 0 H HIS A 28 -1.647 5.234 1.748 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.027 5.344 4.070 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.408 3.431 3.573 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.723 3.258 1.970 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.703 2.068 1.763 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.139 1.005 5.869 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.170 0.706 3.516 1.00 0.00 H new ATOM 406 N MET A 29 1.684 5.214 1.249 1.00 0.00 N ATOM 407 CA MET A 29 3.032 5.401 0.694 1.00 0.00 C ATOM 408 C MET A 29 3.634 6.760 1.078 1.00 0.00 C ATOM 409 O MET A 29 4.836 6.851 1.321 1.00 0.00 O ATOM 410 CB MET A 29 3.015 5.208 -0.831 1.00 0.00 C ATOM 411 CG MET A 29 2.569 3.800 -1.252 1.00 0.00 C ATOM 412 SD MET A 29 3.398 2.402 -0.458 1.00 0.00 S ATOM 413 CE MET A 29 5.062 2.600 -1.120 1.00 0.00 C ATOM 0 H MET A 29 0.957 5.133 0.538 1.00 0.00 H new ATOM 0 HA MET A 29 3.677 4.640 1.132 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.346 5.944 -1.278 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.012 5.401 -1.227 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.500 3.712 -1.061 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.708 3.709 -2.329 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.620 1.674 -0.984 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.005 2.837 -2.182 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.569 3.410 -0.595 1.00 0.00 H new ATOM 423 N ASN A 30 2.801 7.792 1.251 1.00 0.00 N ATOM 424 CA ASN A 30 3.230 9.094 1.773 1.00 0.00 C ATOM 425 C ASN A 30 3.606 9.065 3.274 1.00 0.00 C ATOM 426 O ASN A 30 4.335 9.949 3.729 1.00 0.00 O ATOM 427 CB ASN A 30 2.154 10.149 1.461 1.00 0.00 C ATOM 428 CG ASN A 30 2.247 10.674 0.037 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.911 11.664 -0.237 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.609 10.041 -0.922 1.00 0.00 N ATOM 0 H ASN A 30 1.806 7.747 1.032 1.00 0.00 H new ATOM 0 HA ASN A 30 4.155 9.367 1.265 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.167 9.715 1.621 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.253 10.981 2.158 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.671 10.376 -1.883 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.052 9.214 -0.705 1.00 0.00 H new