USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 15 CYS SG : rot 90:sc= -0.0679 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.236 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.83! X(o=-5.7!,f=-5.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4 K(o=-5.7,f=-6.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.963 X(o=-0.96,f=-1.5) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.762 K(o=-0.76,f=-5.2!) USER MOD Single : A 33 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0314) USER MOD Single : A 36 THR OG1 : rot -118:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -10.092 -0.777 -6.401 1.00 0.00 N ATOM 125 CA PRO A 12 -10.192 0.071 -7.592 1.00 0.00 C ATOM 126 C PRO A 12 -8.973 0.970 -7.768 1.00 0.00 C ATOM 127 O PRO A 12 -8.892 1.744 -8.722 1.00 0.00 O ATOM 128 CB PRO A 12 -11.443 0.913 -7.325 1.00 0.00 C ATOM 129 CG PRO A 12 -11.567 0.946 -5.841 1.00 0.00 C ATOM 130 CD PRO A 12 -11.046 -0.377 -5.352 1.00 0.00 C ATOM 0 HA PRO A 12 -10.245 -0.518 -8.508 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.340 1.917 -7.736 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.325 0.469 -7.786 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.993 1.771 -5.420 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.604 1.093 -5.539 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.560 -0.283 -4.381 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.847 -1.107 -5.238 1.00 0.00 H new ATOM 138 N TYR A 13 -8.026 0.862 -6.842 1.00 0.00 N ATOM 139 CA TYR A 13 -6.812 1.667 -6.893 1.00 0.00 C ATOM 140 C TYR A 13 -5.630 0.910 -6.295 1.00 0.00 C ATOM 141 O TYR A 13 -5.703 0.414 -5.170 1.00 0.00 O ATOM 142 CB TYR A 13 -7.017 2.987 -6.147 1.00 0.00 C ATOM 143 CG TYR A 13 -8.208 3.779 -6.635 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.130 4.550 -7.789 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.413 3.757 -5.943 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.216 5.276 -8.238 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.504 4.479 -6.385 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.401 5.237 -7.533 1.00 0.00 C ATOM 149 OH TYR A 13 -11.485 5.959 -7.977 1.00 0.00 O ATOM 0 H TYR A 13 -8.076 0.225 -6.047 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.592 1.879 -7.939 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.141 2.779 -5.084 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.119 3.596 -6.250 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.204 4.582 -8.344 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.498 3.165 -5.044 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.138 5.871 -9.136 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.433 4.450 -5.835 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.241 5.822 -7.368 1.00 0.00 H new ATOM 159 N ILE A 14 -4.544 0.825 -7.055 1.00 0.00 N ATOM 160 CA ILE A 14 -3.346 0.130 -6.600 1.00 0.00 C ATOM 161 C ILE A 14 -2.084 0.868 -7.034 1.00 0.00 C ATOM 162 O ILE A 14 -1.911 1.185 -8.211 1.00 0.00 O ATOM 163 CB ILE A 14 -3.294 -1.313 -7.136 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.523 -2.097 -6.671 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.016 -2.001 -6.682 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.926 -3.206 -7.619 1.00 0.00 C ATOM 0 H ILE A 14 -4.469 1.229 -7.989 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.392 0.103 -5.511 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.298 -1.281 -8.226 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.321 -2.525 -5.689 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.360 -1.409 -6.553 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.994 -3.020 -7.069 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.153 -1.451 -7.059 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.983 -2.026 -5.593 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.804 -3.719 -7.226 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.160 -2.783 -8.596 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.105 -3.916 -7.718 1.00 0.00 H new ATOM 178 N CYS A 15 -1.204 1.137 -6.076 1.00 0.00 N ATOM 179 CA CYS A 15 0.044 1.836 -6.358 1.00 0.00 C ATOM 180 C CYS A 15 0.815 1.142 -7.477 1.00 0.00 C ATOM 181 O CYS A 15 1.014 -0.072 -7.448 1.00 0.00 O ATOM 182 CB CYS A 15 0.908 1.909 -5.098 1.00 0.00 C ATOM 183 SG CYS A 15 2.614 2.475 -5.397 1.00 0.00 S ATOM 0 H CYS A 15 -1.332 0.881 -5.097 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.200 2.848 -6.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.433 2.582 -4.384 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.940 0.923 -4.635 1.00 0.00 H new ATOM 0 HG CYS A 15 2.666 3.770 -5.294 1.00 0.00 H new ATOM 188 N ALA A 16 1.248 1.923 -8.462 1.00 0.00 N ATOM 189 CA ALA A 16 1.999 1.385 -9.590 1.00 0.00 C ATOM 190 C ALA A 16 3.492 1.651 -9.432 1.00 0.00 C ATOM 191 O ALA A 16 4.183 1.958 -10.402 1.00 0.00 O ATOM 192 CB ALA A 16 1.490 1.979 -10.895 1.00 0.00 C ATOM 0 H ALA A 16 1.091 2.930 -8.501 1.00 0.00 H new ATOM 0 HA ALA A 16 1.849 0.306 -9.613 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.060 1.568 -11.728 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.436 1.733 -11.020 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.609 3.062 -10.873 1.00 0.00 H new ATOM 198 N GLU A 17 3.983 1.531 -8.202 1.00 0.00 N ATOM 199 CA GLU A 17 5.395 1.760 -7.918 1.00 0.00 C ATOM 200 C GLU A 17 5.954 0.661 -7.019 1.00 0.00 C ATOM 201 O GLU A 17 7.105 0.248 -7.167 1.00 0.00 O ATOM 202 CB GLU A 17 5.589 3.125 -7.256 1.00 0.00 C ATOM 203 CG GLU A 17 5.752 4.265 -8.247 1.00 0.00 C ATOM 204 CD GLU A 17 7.115 4.270 -8.911 1.00 0.00 C ATOM 205 OE1 GLU A 17 8.051 3.662 -8.352 1.00 0.00 O ATOM 206 OE2 GLU A 17 7.245 4.883 -9.992 1.00 0.00 O ATOM 0 H GLU A 17 3.424 1.277 -7.387 1.00 0.00 H new ATOM 0 HA GLU A 17 5.938 1.743 -8.863 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.733 3.333 -6.614 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.468 3.086 -6.613 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.979 4.190 -9.012 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.599 5.214 -7.732 1.00 0.00 H new ATOM 213 N CYS A 18 5.133 0.193 -6.085 1.00 0.00 N ATOM 214 CA CYS A 18 5.543 -0.856 -5.160 1.00 0.00 C ATOM 215 C CYS A 18 4.589 -2.045 -5.228 1.00 0.00 C ATOM 216 O CYS A 18 5.018 -3.196 -5.296 1.00 0.00 O ATOM 217 CB CYS A 18 5.598 -0.312 -3.731 1.00 0.00 C ATOM 218 SG CYS A 18 3.974 0.151 -3.049 1.00 0.00 S ATOM 0 H CYS A 18 4.178 0.525 -5.949 1.00 0.00 H new ATOM 0 HA CYS A 18 6.537 -1.194 -5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.051 -1.064 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.251 0.561 -3.711 1.00 0.00 H new ATOM 0 HG CYS A 18 3.397 1.004 -3.842 1.00 0.00 H new ATOM 223 N GLY A 19 3.291 -1.757 -5.208 1.00 0.00 N ATOM 224 CA GLY A 19 2.296 -2.811 -5.268 1.00 0.00 C ATOM 225 C GLY A 19 1.378 -2.811 -4.062 1.00 0.00 C ATOM 226 O GLY A 19 0.972 -3.869 -3.580 1.00 0.00 O ATOM 0 H GLY A 19 2.911 -0.812 -5.151 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.701 -2.694 -6.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.797 -3.776 -5.339 1.00 0.00 H new ATOM 230 N LYS A 20 1.049 -1.620 -3.571 1.00 0.00 N ATOM 231 CA LYS A 20 0.173 -1.485 -2.414 1.00 0.00 C ATOM 232 C LYS A 20 -1.253 -1.157 -2.846 1.00 0.00 C ATOM 233 O LYS A 20 -1.467 -0.344 -3.745 1.00 0.00 O ATOM 234 CB LYS A 20 0.697 -0.395 -1.477 1.00 0.00 C ATOM 235 CG LYS A 20 0.022 -0.387 -0.116 1.00 0.00 C ATOM 236 CD LYS A 20 0.588 0.702 0.781 1.00 0.00 C ATOM 237 CE LYS A 20 -0.291 0.933 2.000 1.00 0.00 C ATOM 238 NZ LYS A 20 0.276 1.972 2.904 1.00 0.00 N ATOM 0 H LYS A 20 1.376 -0.735 -3.957 1.00 0.00 H new ATOM 0 HA LYS A 20 0.163 -2.437 -1.884 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.770 -0.530 -1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.556 0.577 -1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.050 -0.236 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.153 -1.358 0.362 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.592 0.425 1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.679 1.630 0.216 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.287 1.237 1.677 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.405 -0.002 2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.352 2.100 3.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.216 1.671 3.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.361 2.871 2.389 1.00 0.00 H new ATOM 252 N ALA A 21 -2.224 -1.792 -2.198 1.00 0.00 N ATOM 253 CA ALA A 21 -3.629 -1.564 -2.514 1.00 0.00 C ATOM 254 C ALA A 21 -4.230 -0.500 -1.602 1.00 0.00 C ATOM 255 O ALA A 21 -3.797 -0.327 -0.463 1.00 0.00 O ATOM 256 CB ALA A 21 -4.412 -2.864 -2.400 1.00 0.00 C ATOM 0 H ALA A 21 -2.064 -2.468 -1.451 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.692 -1.203 -3.541 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.460 -2.680 -2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.005 -3.596 -3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.334 -3.248 -1.383 1.00 0.00 H new ATOM 262 N PHE A 22 -5.231 0.211 -2.111 1.00 0.00 N ATOM 263 CA PHE A 22 -5.891 1.260 -1.342 1.00 0.00 C ATOM 264 C PHE A 22 -7.396 1.254 -1.595 1.00 0.00 C ATOM 265 O PHE A 22 -7.885 0.559 -2.486 1.00 0.00 O ATOM 266 CB PHE A 22 -5.308 2.628 -1.701 1.00 0.00 C ATOM 267 CG PHE A 22 -4.022 2.938 -0.989 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.810 2.507 -1.503 1.00 0.00 C ATOM 269 CD2 PHE A 22 -4.026 3.659 0.194 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.625 2.790 -0.849 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.845 3.945 0.852 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.643 3.511 0.329 1.00 0.00 C ATOM 0 H PHE A 22 -5.603 0.080 -3.052 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.717 1.065 -0.284 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.138 2.670 -2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.040 3.400 -1.464 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.790 1.944 -2.424 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.963 4.002 0.607 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.686 2.448 -1.259 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.862 4.507 1.774 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.718 3.735 0.840 1.00 0.00 H new ATOM 282 N THR A 23 -8.126 2.033 -0.803 1.00 0.00 N ATOM 283 CA THR A 23 -9.575 2.117 -0.939 1.00 0.00 C ATOM 284 C THR A 23 -9.992 3.439 -1.574 1.00 0.00 C ATOM 285 O THR A 23 -10.828 3.467 -2.477 1.00 0.00 O ATOM 286 CB THR A 23 -10.276 1.972 0.425 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.791 0.808 1.104 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.784 1.873 0.251 1.00 0.00 C ATOM 0 H THR A 23 -7.738 2.615 -0.061 1.00 0.00 H new ATOM 0 HA THR A 23 -9.880 1.294 -1.586 1.00 0.00 H new ATOM 0 HB THR A 23 -10.053 2.858 1.019 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.240 0.724 1.971 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.257 1.771 1.228 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.154 2.774 -0.239 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.023 1.003 -0.360 1.00 0.00 H new ATOM 296 N ILE A 24 -9.405 4.531 -1.096 1.00 0.00 N ATOM 297 CA ILE A 24 -9.715 5.855 -1.619 1.00 0.00 C ATOM 298 C ILE A 24 -8.575 6.387 -2.481 1.00 0.00 C ATOM 299 O ILE A 24 -7.492 6.688 -1.979 1.00 0.00 O ATOM 300 CB ILE A 24 -9.996 6.858 -0.484 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.796 6.185 0.633 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.742 8.070 -1.021 1.00 0.00 C ATOM 303 CD1 ILE A 24 -11.035 7.080 1.829 1.00 0.00 C ATOM 0 H ILE A 24 -8.712 4.525 -0.347 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.611 5.750 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.045 7.195 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.757 5.860 0.235 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.267 5.290 0.959 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.933 8.769 -0.207 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -10.139 8.559 -1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.689 7.751 -1.455 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.608 6.537 2.581 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -10.078 7.385 2.252 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.592 7.964 1.517 1.00 0.00 H new ATOM 315 N ARG A 25 -8.826 6.502 -3.781 1.00 0.00 N ATOM 316 CA ARG A 25 -7.821 6.998 -4.713 1.00 0.00 C ATOM 317 C ARG A 25 -6.996 8.114 -4.079 1.00 0.00 C ATOM 318 O ARG A 25 -5.782 8.186 -4.269 1.00 0.00 O ATOM 319 CB ARG A 25 -8.488 7.506 -5.993 1.00 0.00 C ATOM 320 CG ARG A 25 -8.846 8.982 -5.948 1.00 0.00 C ATOM 321 CD ARG A 25 -9.878 9.338 -7.007 1.00 0.00 C ATOM 322 NE ARG A 25 -10.554 10.598 -6.712 1.00 0.00 N ATOM 323 CZ ARG A 25 -11.238 11.294 -7.613 1.00 0.00 C ATOM 324 NH1 ARG A 25 -11.338 10.853 -8.859 1.00 0.00 N ATOM 325 NH2 ARG A 25 -11.825 12.433 -7.268 1.00 0.00 N ATOM 0 H ARG A 25 -9.717 6.258 -4.213 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.154 6.173 -4.962 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.820 7.328 -6.836 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.393 6.927 -6.176 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.234 9.233 -4.961 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.947 9.580 -6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.390 9.408 -7.979 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.616 8.539 -7.077 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.498 10.964 -5.762 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.889 9.977 -9.128 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.864 11.389 -9.549 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.751 12.775 -6.310 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.350 12.967 -7.961 1.00 0.00 H new ATOM 339 N SER A 26 -7.664 8.982 -3.327 1.00 0.00 N ATOM 340 CA SER A 26 -6.993 10.097 -2.668 1.00 0.00 C ATOM 341 C SER A 26 -5.924 9.595 -1.703 1.00 0.00 C ATOM 342 O SER A 26 -4.761 9.987 -1.788 1.00 0.00 O ATOM 343 CB SER A 26 -8.010 10.960 -1.918 1.00 0.00 C ATOM 344 OG SER A 26 -8.589 11.928 -2.775 1.00 0.00 O ATOM 0 H SER A 26 -8.669 8.935 -3.159 1.00 0.00 H new ATOM 0 HA SER A 26 -6.509 10.702 -3.435 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.792 10.326 -1.500 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.522 11.457 -1.080 1.00 0.00 H new ATOM 0 HG SER A 26 -9.236 12.465 -2.272 1.00 0.00 H new ATOM 350 N ASN A 27 -6.328 8.723 -0.784 1.00 0.00 N ATOM 351 CA ASN A 27 -5.406 8.167 0.199 1.00 0.00 C ATOM 352 C ASN A 27 -4.109 7.717 -0.465 1.00 0.00 C ATOM 353 O ASN A 27 -3.034 7.788 0.133 1.00 0.00 O ATOM 354 CB ASN A 27 -6.055 6.987 0.927 1.00 0.00 C ATOM 355 CG ASN A 27 -7.161 7.426 1.867 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.453 8.616 1.988 1.00 0.00 O ATOM 357 ND2 ASN A 27 -7.783 6.464 2.539 1.00 0.00 N ATOM 0 H ASN A 27 -7.287 8.387 -0.700 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.171 8.948 0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.460 6.290 0.194 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.294 6.449 1.492 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.536 6.699 3.186 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.508 5.491 2.408 1.00 0.00 H new ATOM 364 N LEU A 28 -4.215 7.254 -1.706 1.00 0.00 N ATOM 365 CA LEU A 28 -3.051 6.793 -2.454 1.00 0.00 C ATOM 366 C LEU A 28 -2.244 7.973 -2.987 1.00 0.00 C ATOM 367 O LEU A 28 -1.018 7.907 -3.079 1.00 0.00 O ATOM 368 CB LEU A 28 -3.487 5.894 -3.612 1.00 0.00 C ATOM 369 CG LEU A 28 -2.409 5.556 -4.642 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.541 4.409 -4.149 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.041 5.211 -5.983 1.00 0.00 C ATOM 0 H LEU A 28 -5.096 7.188 -2.216 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.418 6.220 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.870 4.962 -3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.316 6.377 -4.129 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.775 6.432 -4.777 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.779 4.182 -4.895 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.059 4.693 -3.213 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.161 3.528 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.258 4.973 -6.704 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.699 4.350 -5.864 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.619 6.062 -6.343 1.00 0.00 H new ATOM 383 N ILE A 29 -2.939 9.051 -3.333 1.00 0.00 N ATOM 384 CA ILE A 29 -2.287 10.246 -3.853 1.00 0.00 C ATOM 385 C ILE A 29 -1.090 10.637 -2.993 1.00 0.00 C ATOM 386 O ILE A 29 -0.024 10.974 -3.508 1.00 0.00 O ATOM 387 CB ILE A 29 -3.263 11.435 -3.925 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.443 11.099 -4.839 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.544 12.682 -4.415 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.049 10.905 -6.287 1.00 0.00 C ATOM 0 H ILE A 29 -3.954 9.121 -3.263 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.946 10.006 -4.860 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.647 11.632 -2.924 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.925 10.191 -4.477 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.181 11.899 -4.776 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.247 13.513 -4.460 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.734 12.929 -3.728 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.134 12.499 -5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.935 10.670 -6.877 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.593 11.820 -6.666 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.334 10.086 -6.363 1.00 0.00 H new ATOM 402 N LYS A 30 -1.272 10.588 -1.677 1.00 0.00 N ATOM 403 CA LYS A 30 -0.208 10.934 -0.743 1.00 0.00 C ATOM 404 C LYS A 30 0.942 9.936 -0.835 1.00 0.00 C ATOM 405 O LYS A 30 2.109 10.322 -0.911 1.00 0.00 O ATOM 406 CB LYS A 30 -0.749 10.974 0.687 1.00 0.00 C ATOM 407 CG LYS A 30 0.079 11.833 1.628 1.00 0.00 C ATOM 408 CD LYS A 30 -0.186 11.482 3.082 1.00 0.00 C ATOM 409 CE LYS A 30 0.847 12.111 4.004 1.00 0.00 C ATOM 410 NZ LYS A 30 0.510 13.523 4.334 1.00 0.00 N ATOM 0 H LYS A 30 -2.148 10.312 -1.234 1.00 0.00 H new ATOM 0 HA LYS A 30 0.168 11.922 -1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.771 11.352 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.791 9.958 1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.138 11.699 1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.151 12.885 1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.182 11.823 3.364 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.173 10.399 3.204 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.915 11.530 4.923 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.828 12.073 3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.238 13.916 4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.470 14.084 3.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.414 13.557 4.810 1.00 0.00 H new ATOM 424 N HIS A 31 0.605 8.650 -0.829 1.00 0.00 N ATOM 425 CA HIS A 31 1.610 7.596 -0.914 1.00 0.00 C ATOM 426 C HIS A 31 2.645 7.917 -1.988 1.00 0.00 C ATOM 427 O HIS A 31 3.844 7.953 -1.715 1.00 0.00 O ATOM 428 CB HIS A 31 0.946 6.252 -1.214 1.00 0.00 C ATOM 429 CG HIS A 31 1.914 5.113 -1.306 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.670 4.680 -0.238 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.245 4.315 -2.348 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.427 3.666 -0.619 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.187 3.424 -1.895 1.00 0.00 N ATOM 0 H HIS A 31 -0.356 8.313 -0.766 1.00 0.00 H new ATOM 0 HA HIS A 31 2.118 7.535 0.048 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.215 6.035 -0.435 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.397 6.329 -2.153 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.649 5.080 0.700 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.843 4.369 -3.349 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.123 3.127 0.006 1.00 0.00 H new ATOM 441 N GLN A 32 2.172 8.149 -3.208 1.00 0.00 N ATOM 442 CA GLN A 32 3.057 8.465 -4.323 1.00 0.00 C ATOM 443 C GLN A 32 4.189 9.384 -3.875 1.00 0.00 C ATOM 444 O GLN A 32 5.292 9.339 -4.420 1.00 0.00 O ATOM 445 CB GLN A 32 2.269 9.122 -5.457 1.00 0.00 C ATOM 446 CG GLN A 32 1.346 8.164 -6.192 1.00 0.00 C ATOM 447 CD GLN A 32 2.096 7.222 -7.113 1.00 0.00 C ATOM 448 OE1 GLN A 32 3.227 6.827 -6.828 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.469 6.856 -8.225 1.00 0.00 N ATOM 0 H GLN A 32 1.181 8.124 -3.450 1.00 0.00 H new ATOM 0 HA GLN A 32 3.491 7.533 -4.685 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.678 9.942 -5.050 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.969 9.557 -6.170 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.780 7.581 -5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.623 8.736 -6.774 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.532 7.208 -8.421 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.925 6.223 -8.883 1.00 0.00 H new ATOM 458 N LYS A 33 3.909 10.218 -2.879 1.00 0.00 N ATOM 459 CA LYS A 33 4.903 11.147 -2.357 1.00 0.00 C ATOM 460 C LYS A 33 6.240 10.447 -2.136 1.00 0.00 C ATOM 461 O LYS A 33 7.282 10.924 -2.585 1.00 0.00 O ATOM 462 CB LYS A 33 4.415 11.763 -1.044 1.00 0.00 C ATOM 463 CG LYS A 33 3.209 12.672 -1.209 1.00 0.00 C ATOM 464 CD LYS A 33 3.621 14.078 -1.611 1.00 0.00 C ATOM 465 CE LYS A 33 2.486 15.070 -1.409 1.00 0.00 C ATOM 466 NZ LYS A 33 2.301 15.417 0.027 1.00 0.00 N ATOM 0 H LYS A 33 3.001 10.269 -2.417 1.00 0.00 H new ATOM 0 HA LYS A 33 5.045 11.939 -3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.163 10.962 -0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.229 12.332 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.541 12.258 -1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.650 12.709 -0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.485 14.387 -1.023 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.929 14.083 -2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.691 15.977 -1.978 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.561 14.649 -1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.613 16.193 0.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.949 14.585 0.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.211 15.716 0.432 1.00 0.00 H new ATOM 480 N ILE A 34 6.202 9.314 -1.444 1.00 0.00 N ATOM 481 CA ILE A 34 7.410 8.547 -1.166 1.00 0.00 C ATOM 482 C ILE A 34 7.984 7.944 -2.444 1.00 0.00 C ATOM 483 O ILE A 34 9.152 7.559 -2.492 1.00 0.00 O ATOM 484 CB ILE A 34 7.141 7.418 -0.155 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.222 6.360 -0.770 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.528 7.982 1.119 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.457 4.967 -0.229 1.00 0.00 C ATOM 0 H ILE A 34 5.347 8.906 -1.065 1.00 0.00 H new ATOM 0 HA ILE A 34 8.133 9.241 -0.738 1.00 0.00 H new ATOM 0 HB ILE A 34 8.090 6.945 0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.185 6.641 -0.588 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.365 6.350 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.344 7.171 1.824 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.214 8.702 1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.587 8.477 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.771 4.270 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.484 4.665 -0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.286 4.961 0.847 1.00 0.00 H new ATOM 499 N HIS A 35 7.154 7.865 -3.479 1.00 0.00 N ATOM 500 CA HIS A 35 7.579 7.311 -4.760 1.00 0.00 C ATOM 501 C HIS A 35 8.046 8.416 -5.702 1.00 0.00 C ATOM 502 O HIS A 35 8.071 8.239 -6.921 1.00 0.00 O ATOM 503 CB HIS A 35 6.436 6.525 -5.404 1.00 0.00 C ATOM 504 CG HIS A 35 6.272 5.144 -4.848 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.324 4.266 -4.691 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.170 4.491 -4.411 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.876 3.132 -4.182 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.572 3.243 -4.002 1.00 0.00 N ATOM 0 H HIS A 35 6.183 8.177 -3.456 1.00 0.00 H new ATOM 0 HA HIS A 35 8.416 6.637 -4.577 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.505 7.076 -5.268 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.612 6.457 -6.478 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.162 4.879 -4.388 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.474 2.262 -3.952 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.963 2.519 -3.621 1.00 0.00 H new ATOM 516 N THR A 36 8.416 9.558 -5.130 1.00 0.00 N ATOM 517 CA THR A 36 8.880 10.692 -5.919 1.00 0.00 C ATOM 518 C THR A 36 10.363 10.563 -6.248 1.00 0.00 C ATOM 519 O THR A 36 10.805 10.949 -7.330 1.00 0.00 O ATOM 520 CB THR A 36 8.644 12.024 -5.181 1.00 0.00 C ATOM 521 OG1 THR A 36 9.145 11.937 -3.842 1.00 0.00 O ATOM 522 CG2 THR A 36 7.163 12.371 -5.152 1.00 0.00 C ATOM 0 H THR A 36 8.403 9.722 -4.123 1.00 0.00 H new ATOM 0 HA THR A 36 8.304 10.690 -6.844 1.00 0.00 H new ATOM 0 HB THR A 36 9.175 12.811 -5.717 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.408 12.060 -3.208 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.021 13.315 -4.626 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.791 12.464 -6.172 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.615 11.582 -4.637 1.00 0.00 H new