USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 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 20 SER OG : rot -152:sc= 0.333! USER MOD Set 1.2: A 22 LYS NZ :NH3+ -179:sc= -2.29! (180deg=-2.08!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ 173:sc= -2.41 (180deg=-1.58!) USER MOD Set 2.2: A 30 LYS NZ :NH3+ -159:sc= -4.62! (180deg=-3.79!) USER MOD Set 2.3: A 31 THR OG1 : rot -170:sc= -0.468 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -125:sc= 0.686! USER MOD Single : A 16 GLN : amide:sc= -5.42! C(o=-5.4!,f=-5.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -3.43! C(o=-3.4!,f=-9.9!) USER MOD Single : A 23 TYR OH : rot 150:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 179:sc= 1.25 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -6.041 -2.504 -0.600 1.00 0.00 N ATOM 112 CA ASP A 5 -5.468 -3.621 -1.339 1.00 0.00 C ATOM 113 C ASP A 5 -6.285 -3.899 -2.598 1.00 0.00 C ATOM 114 O ASP A 5 -7.426 -3.452 -2.719 1.00 0.00 O ATOM 115 CB ASP A 5 -5.437 -4.871 -0.455 1.00 0.00 C ATOM 116 CG ASP A 5 -6.841 -5.193 0.046 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.708 -4.345 -0.091 1.00 0.00 O ATOM 118 OD2 ASP A 5 -7.029 -6.284 0.560 1.00 0.00 O ATOM 0 HA ASP A 5 -4.450 -3.361 -1.630 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.041 -5.715 -1.019 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.768 -4.711 0.391 1.00 0.00 H new ATOM 123 N THR A 6 -5.695 -4.634 -3.537 1.00 0.00 N ATOM 124 CA THR A 6 -6.382 -4.954 -4.785 1.00 0.00 C ATOM 125 C THR A 6 -6.311 -6.451 -5.077 1.00 0.00 C ATOM 126 O THR A 6 -6.895 -6.930 -6.049 1.00 0.00 O ATOM 127 CB THR A 6 -5.749 -4.177 -5.940 1.00 0.00 C ATOM 128 OG1 THR A 6 -4.475 -4.728 -6.242 1.00 0.00 O ATOM 129 CG2 THR A 6 -5.591 -2.708 -5.545 1.00 0.00 C ATOM 0 H THR A 6 -4.752 -5.016 -3.459 1.00 0.00 H new ATOM 0 HA THR A 6 -7.429 -4.669 -4.682 1.00 0.00 H new ATOM 0 HB THR A 6 -6.391 -4.248 -6.818 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.071 -4.231 -6.983 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.140 -2.156 -6.369 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.570 -2.285 -5.318 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.951 -2.634 -4.666 1.00 0.00 H new ATOM 137 N ILE A 7 -5.595 -7.185 -4.231 1.00 0.00 N ATOM 138 CA ILE A 7 -5.456 -8.626 -4.412 1.00 0.00 C ATOM 139 C ILE A 7 -5.678 -9.356 -3.090 1.00 0.00 C ATOM 140 O ILE A 7 -5.407 -8.815 -2.019 1.00 0.00 O ATOM 141 CB ILE A 7 -4.059 -8.949 -4.941 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.014 -8.337 -4.008 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.894 -8.366 -6.345 1.00 0.00 C ATOM 144 CD1 ILE A 7 -2.376 -9.439 -3.161 1.00 0.00 C ATOM 0 H ILE A 7 -5.105 -6.809 -3.419 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.206 -8.958 -5.130 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.926 -10.030 -4.983 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.249 -7.822 -4.590 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.479 -7.592 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.897 -8.597 -6.720 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.642 -8.800 -7.009 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.026 -7.285 -6.308 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.631 -9.002 -2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.145 -9.934 -2.568 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.896 -10.168 -3.814 1.00 0.00 H new ATOM 156 N PRO A 8 -6.158 -10.571 -3.149 1.00 0.00 N ATOM 157 CA PRO A 8 -6.416 -11.394 -1.937 1.00 0.00 C ATOM 158 C PRO A 8 -5.313 -11.245 -0.892 1.00 0.00 C ATOM 159 O PRO A 8 -4.156 -11.583 -1.141 1.00 0.00 O ATOM 160 CB PRO A 8 -6.465 -12.819 -2.485 1.00 0.00 C ATOM 161 CG PRO A 8 -6.933 -12.685 -3.898 1.00 0.00 C ATOM 162 CD PRO A 8 -6.510 -11.293 -4.382 1.00 0.00 C ATOM 0 HA PRO A 8 -7.328 -11.096 -1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.484 -13.291 -2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.145 -13.441 -1.903 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.493 -13.461 -4.525 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.015 -12.802 -3.958 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.663 -11.350 -5.065 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.318 -10.795 -4.917 1.00 0.00 H new ATOM 170 N LYS A 9 -5.682 -10.737 0.280 1.00 0.00 N ATOM 171 CA LYS A 9 -4.717 -10.546 1.358 1.00 0.00 C ATOM 172 C LYS A 9 -3.964 -11.842 1.644 1.00 0.00 C ATOM 173 O LYS A 9 -2.890 -11.826 2.246 1.00 0.00 O ATOM 174 CB LYS A 9 -5.441 -10.086 2.627 1.00 0.00 C ATOM 175 CG LYS A 9 -5.281 -8.574 2.791 1.00 0.00 C ATOM 176 CD LYS A 9 -6.422 -8.032 3.656 1.00 0.00 C ATOM 177 CE LYS A 9 -5.902 -6.903 4.549 1.00 0.00 C ATOM 178 NZ LYS A 9 -4.936 -6.064 3.784 1.00 0.00 N ATOM 0 H LYS A 9 -6.635 -10.452 0.507 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.001 -9.785 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.498 -10.346 2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.034 -10.601 3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.320 -8.347 3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.288 -8.089 1.815 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.229 -7.665 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.838 -8.832 4.269 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.733 -6.291 4.899 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.418 -7.319 5.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.675 -5.232 4.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.083 -6.621 3.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.375 -5.753 2.894 1.00 0.00 H new ATOM 192 N SER A 10 -4.537 -12.961 1.213 1.00 0.00 N ATOM 193 CA SER A 10 -3.912 -14.262 1.432 1.00 0.00 C ATOM 194 C SER A 10 -2.609 -14.377 0.645 1.00 0.00 C ATOM 195 O SER A 10 -1.790 -15.257 0.908 1.00 0.00 O ATOM 196 CB SER A 10 -4.869 -15.376 1.007 1.00 0.00 C ATOM 197 OG SER A 10 -4.471 -15.878 -0.262 1.00 0.00 O ATOM 0 H SER A 10 -5.426 -12.995 0.714 1.00 0.00 H new ATOM 0 HA SER A 10 -3.686 -14.360 2.494 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.864 -16.177 1.746 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.889 -14.995 0.957 1.00 0.00 H new ATOM 0 HG SER A 10 -5.081 -16.594 -0.537 1.00 0.00 H new ATOM 203 N ARG A 11 -2.422 -13.480 -0.319 1.00 0.00 N ATOM 204 CA ARG A 11 -1.212 -13.492 -1.135 1.00 0.00 C ATOM 205 C ARG A 11 -0.125 -12.632 -0.495 1.00 0.00 C ATOM 206 O ARG A 11 1.011 -12.600 -0.965 1.00 0.00 O ATOM 207 CB ARG A 11 -1.522 -12.961 -2.536 1.00 0.00 C ATOM 208 CG ARG A 11 -1.794 -14.134 -3.484 1.00 0.00 C ATOM 209 CD ARG A 11 -0.471 -14.772 -3.916 1.00 0.00 C ATOM 210 NE ARG A 11 -0.069 -15.800 -2.963 1.00 0.00 N ATOM 211 CZ ARG A 11 1.169 -16.284 -2.954 1.00 0.00 C ATOM 212 NH1 ARG A 11 2.048 -15.840 -3.810 1.00 0.00 N ATOM 213 NH2 ARG A 11 1.505 -17.204 -2.091 1.00 0.00 N ATOM 0 H ARG A 11 -3.086 -12.742 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.854 -14.519 -1.205 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.388 -12.300 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.684 -12.369 -2.905 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.421 -14.876 -2.989 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.343 -13.786 -4.359 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.577 -15.209 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.303 -14.008 -3.985 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.750 -16.154 -2.291 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.785 -15.122 -4.485 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.998 -16.211 -3.804 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.817 -17.552 -1.423 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.455 -17.575 -2.085 1.00 0.00 H new ATOM 227 N CYS A 12 -0.485 -11.932 0.578 1.00 0.00 N ATOM 228 CA CYS A 12 0.468 -11.072 1.272 1.00 0.00 C ATOM 229 C CYS A 12 0.985 -11.754 2.537 1.00 0.00 C ATOM 230 O CYS A 12 0.483 -11.510 3.634 1.00 0.00 O ATOM 231 CB CYS A 12 -0.203 -9.745 1.639 1.00 0.00 C ATOM 232 SG CYS A 12 1.054 -8.545 2.152 1.00 0.00 S ATOM 0 H CYS A 12 -1.421 -11.943 0.983 1.00 0.00 H new ATOM 0 HA CYS A 12 1.311 -10.882 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.760 -9.360 0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.921 -9.900 2.444 1.00 0.00 H new ATOM 237 N THR A 13 1.989 -12.608 2.375 1.00 0.00 N ATOM 238 CA THR A 13 2.568 -13.320 3.509 1.00 0.00 C ATOM 239 C THR A 13 3.689 -12.506 4.141 1.00 0.00 C ATOM 240 O THR A 13 4.228 -11.588 3.522 1.00 0.00 O ATOM 241 CB THR A 13 3.121 -14.670 3.050 1.00 0.00 C ATOM 242 OG1 THR A 13 4.440 -14.489 2.556 1.00 0.00 O ATOM 243 CG2 THR A 13 2.233 -15.241 1.944 1.00 0.00 C ATOM 0 H THR A 13 2.417 -12.824 1.475 1.00 0.00 H new ATOM 0 HA THR A 13 1.784 -13.477 4.250 1.00 0.00 H new ATOM 0 HB THR A 13 3.136 -15.364 3.890 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.500 -14.847 1.646 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.630 -16.203 1.619 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.220 -15.376 2.324 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.215 -14.552 1.100 1.00 0.00 H new ATOM 251 N ALA A 14 4.041 -12.852 5.375 1.00 0.00 N ATOM 252 CA ALA A 14 5.106 -12.148 6.076 1.00 0.00 C ATOM 253 C ALA A 14 6.408 -12.252 5.291 1.00 0.00 C ATOM 254 O ALA A 14 7.392 -11.581 5.606 1.00 0.00 O ATOM 255 CB ALA A 14 5.298 -12.741 7.473 1.00 0.00 C ATOM 0 H ALA A 14 3.608 -13.608 5.905 1.00 0.00 H new ATOM 0 HA ALA A 14 4.828 -11.098 6.169 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.097 -12.207 7.988 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.372 -12.644 8.040 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.562 -13.795 7.388 1.00 0.00 H new ATOM 261 N PHE A 15 6.403 -13.096 4.263 1.00 0.00 N ATOM 262 CA PHE A 15 7.588 -13.280 3.431 1.00 0.00 C ATOM 263 C PHE A 15 7.520 -12.363 2.212 1.00 0.00 C ATOM 264 O PHE A 15 8.525 -11.782 1.804 1.00 0.00 O ATOM 265 CB PHE A 15 7.706 -14.756 3.007 1.00 0.00 C ATOM 266 CG PHE A 15 7.493 -14.908 1.516 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.397 -14.330 0.615 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.395 -15.631 1.036 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.200 -14.475 -0.764 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.199 -15.776 -0.343 1.00 0.00 C ATOM 271 CZ PHE A 15 7.101 -15.197 -1.243 1.00 0.00 C ATOM 0 H PHE A 15 5.598 -13.659 3.988 1.00 0.00 H new ATOM 0 HA PHE A 15 8.476 -13.016 4.005 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.690 -15.139 3.279 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.971 -15.353 3.546 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.245 -13.773 0.984 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.698 -16.078 1.730 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.897 -14.029 -1.458 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.352 -16.335 -0.712 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.949 -15.307 -2.307 1.00 0.00 H new ATOM 281 N GLN A 16 6.326 -12.232 1.641 1.00 0.00 N ATOM 282 CA GLN A 16 6.132 -11.378 0.478 1.00 0.00 C ATOM 283 C GLN A 16 6.313 -9.913 0.863 1.00 0.00 C ATOM 284 O GLN A 16 6.733 -9.092 0.049 1.00 0.00 O ATOM 285 CB GLN A 16 4.727 -11.590 -0.082 1.00 0.00 C ATOM 286 CG GLN A 16 4.773 -11.569 -1.609 1.00 0.00 C ATOM 287 CD GLN A 16 5.444 -12.835 -2.130 1.00 0.00 C ATOM 288 OE1 GLN A 16 6.624 -12.814 -2.481 1.00 0.00 O ATOM 289 NE2 GLN A 16 4.759 -13.943 -2.204 1.00 0.00 N ATOM 0 H GLN A 16 5.482 -12.705 1.965 1.00 0.00 H new ATOM 0 HA GLN A 16 6.871 -11.638 -0.280 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.326 -12.542 0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.058 -10.810 0.282 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.762 -11.492 -2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.320 -10.691 -1.952 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.782 -13.959 -1.913 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.201 -14.793 -2.553 1.00 0.00 H new ATOM 298 N CYS A 17 5.992 -9.597 2.113 1.00 0.00 N ATOM 299 CA CYS A 17 6.119 -8.231 2.610 1.00 0.00 C ATOM 300 C CYS A 17 7.587 -7.858 2.788 1.00 0.00 C ATOM 301 O CYS A 17 7.905 -6.773 3.274 1.00 0.00 O ATOM 302 CB CYS A 17 5.390 -8.101 3.949 1.00 0.00 C ATOM 303 SG CYS A 17 4.009 -6.949 3.773 1.00 0.00 S ATOM 0 H CYS A 17 5.643 -10.266 2.799 1.00 0.00 H new ATOM 0 HA CYS A 17 5.673 -7.553 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.025 -9.076 4.273 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.078 -7.747 4.717 1.00 0.00 H new ATOM 308 N LYS A 18 8.477 -8.761 2.393 1.00 0.00 N ATOM 309 CA LYS A 18 9.909 -8.511 2.510 1.00 0.00 C ATOM 310 C LYS A 18 10.604 -8.805 1.186 1.00 0.00 C ATOM 311 O LYS A 18 11.545 -8.112 0.798 1.00 0.00 O ATOM 312 CB LYS A 18 10.511 -9.385 3.617 1.00 0.00 C ATOM 313 CG LYS A 18 11.820 -8.762 4.117 1.00 0.00 C ATOM 314 CD LYS A 18 12.965 -9.762 3.938 1.00 0.00 C ATOM 315 CE LYS A 18 14.261 -9.159 4.489 1.00 0.00 C ATOM 316 NZ LYS A 18 15.223 -8.946 3.371 1.00 0.00 N ATOM 0 H LYS A 18 8.235 -9.667 1.992 1.00 0.00 H new ATOM 0 HA LYS A 18 10.059 -7.462 2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.805 -9.481 4.442 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.697 -10.390 3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.033 -7.847 3.565 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.725 -8.486 5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.734 -10.692 4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.086 -10.008 2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.051 -8.213 4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.696 -9.824 5.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.103 -8.537 3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.431 -9.857 2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.807 -8.296 2.674 1.00 0.00 H new ATOM 330 N HIS A 19 10.129 -9.836 0.493 1.00 0.00 N ATOM 331 CA HIS A 19 10.704 -10.214 -0.792 1.00 0.00 C ATOM 332 C HIS A 19 10.052 -9.418 -1.918 1.00 0.00 C ATOM 333 O HIS A 19 10.557 -9.379 -3.040 1.00 0.00 O ATOM 334 CB HIS A 19 10.499 -11.709 -1.040 1.00 0.00 C ATOM 335 CG HIS A 19 11.163 -12.500 0.053 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.908 -12.267 1.395 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.072 -13.528 0.018 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.649 -13.136 2.106 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.377 -13.928 1.316 1.00 0.00 N ATOM 0 H HIS A 19 9.351 -10.421 0.798 1.00 0.00 H new ATOM 0 HA HIS A 19 11.771 -9.995 -0.771 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.434 -11.939 -1.073 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.916 -11.987 -2.008 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.274 -11.564 1.775 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.487 -13.961 -0.880 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.654 -13.187 3.185 1.00 0.00 H new ATOM 348 N SER A 20 8.927 -8.783 -1.608 1.00 0.00 N ATOM 349 CA SER A 20 8.209 -7.987 -2.595 1.00 0.00 C ATOM 350 C SER A 20 7.801 -6.645 -2.000 1.00 0.00 C ATOM 351 O SER A 20 7.079 -6.590 -1.004 1.00 0.00 O ATOM 352 CB SER A 20 6.966 -8.739 -3.070 1.00 0.00 C ATOM 353 OG SER A 20 6.524 -8.184 -4.300 1.00 0.00 O ATOM 0 H SER A 20 8.494 -8.804 -0.685 1.00 0.00 H new ATOM 0 HA SER A 20 8.869 -7.810 -3.444 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.193 -9.798 -3.196 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.177 -8.669 -2.322 1.00 0.00 H new ATOM 0 HG SER A 20 5.556 -8.308 -4.386 1.00 0.00 H new ATOM 378 N LYS A 22 6.181 -4.185 -3.797 1.00 0.00 N ATOM 379 CA LYS A 22 4.860 -3.853 -4.322 1.00 0.00 C ATOM 380 C LYS A 22 3.767 -4.419 -3.423 1.00 0.00 C ATOM 381 O LYS A 22 2.581 -4.299 -3.722 1.00 0.00 O ATOM 382 CB LYS A 22 4.702 -4.408 -5.738 1.00 0.00 C ATOM 383 CG LYS A 22 5.423 -5.752 -5.845 1.00 0.00 C ATOM 384 CD LYS A 22 4.512 -6.765 -6.541 1.00 0.00 C ATOM 385 CE LYS A 22 5.361 -7.891 -7.135 1.00 0.00 C ATOM 386 NZ LYS A 22 6.726 -7.852 -6.536 1.00 0.00 N ATOM 0 HA LYS A 22 4.765 -2.768 -4.348 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.645 -4.531 -5.976 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.112 -3.705 -6.463 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.351 -5.636 -6.406 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.693 -6.112 -4.852 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.794 -7.173 -5.830 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.938 -6.274 -7.327 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.893 -8.856 -6.939 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.424 -7.781 -8.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.309 -8.606 -6.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.164 -6.929 -6.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.658 -7.994 -5.508 1.00 0.00 H new ATOM 400 N TYR A 23 4.172 -5.029 -2.318 1.00 0.00 N ATOM 401 CA TYR A 23 3.215 -5.598 -1.380 1.00 0.00 C ATOM 402 C TYR A 23 3.094 -4.700 -0.153 1.00 0.00 C ATOM 403 O TYR A 23 2.017 -4.560 0.425 1.00 0.00 O ATOM 404 CB TYR A 23 3.672 -6.994 -0.946 1.00 0.00 C ATOM 405 CG TYR A 23 3.105 -8.033 -1.885 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.603 -8.146 -3.189 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.085 -8.888 -1.449 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.081 -9.114 -4.056 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.563 -9.854 -2.316 1.00 0.00 C ATOM 410 CZ TYR A 23 2.060 -9.968 -3.619 1.00 0.00 C ATOM 411 OH TYR A 23 1.545 -10.920 -4.474 1.00 0.00 O ATOM 0 H TYR A 23 5.150 -5.142 -2.050 1.00 0.00 H new ATOM 0 HA TYR A 23 2.245 -5.673 -1.871 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.761 -7.046 -0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.343 -7.194 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.389 -7.487 -3.526 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.701 -8.802 -0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.465 -9.202 -5.061 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.776 -10.512 -1.979 1.00 0.00 H new ATOM 0 HH TYR A 23 1.239 -11.693 -3.956 1.00 0.00 H new ATOM 421 N ARG A 24 4.215 -4.104 0.235 1.00 0.00 N ATOM 422 CA ARG A 24 4.251 -3.224 1.398 1.00 0.00 C ATOM 423 C ARG A 24 3.798 -1.811 1.038 1.00 0.00 C ATOM 424 O ARG A 24 3.674 -0.955 1.912 1.00 0.00 O ATOM 425 CB ARG A 24 5.676 -3.159 1.959 1.00 0.00 C ATOM 426 CG ARG A 24 6.332 -4.545 1.900 1.00 0.00 C ATOM 427 CD ARG A 24 7.850 -4.402 2.037 1.00 0.00 C ATOM 428 NE ARG A 24 8.328 -3.276 1.244 1.00 0.00 N ATOM 429 CZ ARG A 24 9.477 -2.675 1.529 1.00 0.00 C ATOM 430 NH1 ARG A 24 10.208 -3.101 2.521 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.874 -1.658 0.813 1.00 0.00 N ATOM 0 H ARG A 24 5.112 -4.214 -0.238 1.00 0.00 H new ATOM 0 HA ARG A 24 3.570 -3.632 2.145 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.268 -2.444 1.387 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.653 -2.803 2.989 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.943 -5.177 2.698 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.086 -5.035 0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.115 -4.256 3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.339 -5.319 1.709 1.00 0.00 H new ATOM 0 HE ARG A 24 7.770 -2.944 0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.897 -3.897 3.079 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.091 -2.639 2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.302 -1.327 0.036 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.756 -1.195 1.030 1.00 0.00 H new ATOM 445 N LEU A 25 3.561 -1.563 -0.247 1.00 0.00 N ATOM 446 CA LEU A 25 3.137 -0.235 -0.681 1.00 0.00 C ATOM 447 C LEU A 25 2.317 -0.307 -1.966 1.00 0.00 C ATOM 448 O LEU A 25 2.428 0.563 -2.830 1.00 0.00 O ATOM 449 CB LEU A 25 4.363 0.652 -0.902 1.00 0.00 C ATOM 450 CG LEU A 25 5.309 -0.031 -1.902 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.048 0.465 -3.332 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.757 0.275 -1.518 1.00 0.00 C ATOM 0 H LEU A 25 3.653 -2.251 -0.995 1.00 0.00 H new ATOM 0 HA LEU A 25 2.508 0.192 0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.057 1.627 -1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.877 0.824 0.044 1.00 0.00 H new ATOM 0 HG LEU A 25 5.130 -1.106 -1.870 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.730 -0.034 -4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.019 0.239 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.209 1.542 -3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.431 -0.208 -2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.919 1.353 -1.540 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.954 -0.101 -0.514 1.00 0.00 H new ATOM 464 N SER A 26 1.490 -1.340 -2.087 1.00 0.00 N ATOM 465 CA SER A 26 0.656 -1.497 -3.274 1.00 0.00 C ATOM 466 C SER A 26 -0.517 -2.433 -2.997 1.00 0.00 C ATOM 467 O SER A 26 -1.675 -2.073 -3.206 1.00 0.00 O ATOM 468 CB SER A 26 1.488 -2.047 -4.435 1.00 0.00 C ATOM 469 OG SER A 26 1.392 -1.159 -5.541 1.00 0.00 O ATOM 0 H SER A 26 1.379 -2.073 -1.387 1.00 0.00 H new ATOM 0 HA SER A 26 0.263 -0.516 -3.542 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.529 -2.158 -4.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.131 -3.038 -4.717 1.00 0.00 H new ATOM 0 HG SER A 26 1.925 -1.506 -6.287 1.00 0.00 H new ATOM 475 N PHE A 27 -0.208 -3.643 -2.538 1.00 0.00 N ATOM 476 CA PHE A 27 -1.246 -4.631 -2.250 1.00 0.00 C ATOM 477 C PHE A 27 -1.554 -4.690 -0.754 1.00 0.00 C ATOM 478 O PHE A 27 -2.714 -4.805 -0.359 1.00 0.00 O ATOM 479 CB PHE A 27 -0.797 -6.015 -2.729 1.00 0.00 C ATOM 480 CG PHE A 27 -0.255 -5.943 -4.146 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.579 -4.870 -4.993 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.580 -6.967 -4.613 1.00 0.00 C ATOM 483 CE1 PHE A 27 -0.069 -4.827 -6.296 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.089 -6.921 -5.916 1.00 0.00 C ATOM 485 CZ PHE A 27 0.765 -5.852 -6.757 1.00 0.00 C ATOM 0 H PHE A 27 0.744 -3.962 -2.358 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.150 -4.331 -2.779 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.030 -6.406 -2.060 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.637 -6.709 -2.690 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.222 -4.078 -4.639 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.831 -7.794 -3.966 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.319 -4.002 -6.946 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.733 -7.712 -6.272 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.158 -5.817 -7.762 1.00 0.00 H new ATOM 495 N CYS A 28 -0.518 -4.607 0.072 1.00 0.00 N ATOM 496 CA CYS A 28 -0.705 -4.650 1.518 1.00 0.00 C ATOM 497 C CYS A 28 -0.544 -3.254 2.106 1.00 0.00 C ATOM 498 O CYS A 28 0.422 -2.972 2.815 1.00 0.00 O ATOM 499 CB CYS A 28 0.309 -5.604 2.154 1.00 0.00 C ATOM 500 SG CYS A 28 0.706 -6.930 0.985 1.00 0.00 S ATOM 0 H CYS A 28 0.451 -4.510 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.711 -5.012 1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.214 -5.061 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.098 -6.025 3.073 1.00 0.00 H new ATOM 505 N ARG A 29 -1.496 -2.382 1.794 1.00 0.00 N ATOM 506 CA ARG A 29 -1.456 -1.009 2.280 1.00 0.00 C ATOM 507 C ARG A 29 -1.960 -0.922 3.718 1.00 0.00 C ATOM 508 O ARG A 29 -2.003 0.160 4.303 1.00 0.00 O ATOM 509 CB ARG A 29 -2.327 -0.111 1.394 1.00 0.00 C ATOM 510 CG ARG A 29 -2.181 -0.503 -0.079 1.00 0.00 C ATOM 511 CD ARG A 29 -0.906 0.118 -0.650 1.00 0.00 C ATOM 512 NE ARG A 29 -0.977 1.573 -0.574 1.00 0.00 N ATOM 513 CZ ARG A 29 -0.265 2.261 0.317 1.00 0.00 C ATOM 514 NH1 ARG A 29 0.519 1.641 1.157 1.00 0.00 N ATOM 515 NH2 ARG A 29 -0.354 3.562 0.354 1.00 0.00 N ATOM 0 H ARG A 29 -2.302 -2.601 1.209 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.419 -0.674 2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.371 -0.195 1.697 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.039 0.932 1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.144 -1.588 -0.175 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.048 -0.162 -0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.038 -0.241 -0.096 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.774 -0.193 -1.686 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.587 2.076 -1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.589 0.624 1.133 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.061 2.174 1.837 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.968 4.050 -0.298 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.190 4.091 1.035 1.00 0.00 H new ATOM 529 N LYS A 30 -2.359 -2.061 4.280 1.00 0.00 N ATOM 530 CA LYS A 30 -2.878 -2.083 5.646 1.00 0.00 C ATOM 531 C LYS A 30 -2.348 -3.286 6.418 1.00 0.00 C ATOM 532 O LYS A 30 -1.967 -3.169 7.583 1.00 0.00 O ATOM 533 CB LYS A 30 -4.410 -2.148 5.627 1.00 0.00 C ATOM 534 CG LYS A 30 -4.967 -1.206 4.555 1.00 0.00 C ATOM 535 CD LYS A 30 -6.398 -1.620 4.212 1.00 0.00 C ATOM 536 CE LYS A 30 -6.392 -3.034 3.626 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.057 -3.320 3.029 1.00 0.00 N ATOM 0 H LYS A 30 -2.334 -2.970 3.818 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.546 -1.169 6.139 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.735 -3.169 5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.805 -1.872 6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.950 -0.177 4.915 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.342 -1.242 3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.022 -1.587 5.105 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.829 -0.920 3.497 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.617 -3.763 4.405 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.169 -3.128 2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.144 -4.094 2.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.701 -2.468 2.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.393 -3.598 3.780 1.00 0.00 H new ATOM 551 N THR A 31 -2.333 -4.443 5.767 1.00 0.00 N ATOM 552 CA THR A 31 -1.856 -5.660 6.408 1.00 0.00 C ATOM 553 C THR A 31 -0.454 -5.436 6.954 1.00 0.00 C ATOM 554 O THR A 31 -0.212 -5.584 8.152 1.00 0.00 O ATOM 555 CB THR A 31 -1.866 -6.820 5.403 1.00 0.00 C ATOM 556 OG1 THR A 31 -3.084 -7.541 5.533 1.00 0.00 O ATOM 557 CG2 THR A 31 -0.689 -7.759 5.672 1.00 0.00 C ATOM 0 H THR A 31 -2.643 -4.563 4.803 1.00 0.00 H new ATOM 0 HA THR A 31 -2.517 -5.916 7.236 1.00 0.00 H new ATOM 0 HB THR A 31 -1.777 -6.420 4.393 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.031 -8.369 5.011 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.706 -8.578 4.953 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.246 -7.208 5.572 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.768 -8.161 6.682 1.00 0.00 H new ATOM 565 N CYS A 32 0.461 -5.054 6.073 1.00 0.00 N ATOM 566 CA CYS A 32 1.829 -4.786 6.486 1.00 0.00 C ATOM 567 C CYS A 32 1.870 -3.495 7.292 1.00 0.00 C ATOM 568 O CYS A 32 2.932 -2.906 7.491 1.00 0.00 O ATOM 569 CB CYS A 32 2.731 -4.652 5.259 1.00 0.00 C ATOM 570 SG CYS A 32 4.135 -5.780 5.416 1.00 0.00 S ATOM 0 H CYS A 32 0.282 -4.924 5.077 1.00 0.00 H new ATOM 0 HA CYS A 32 2.186 -5.613 7.100 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.168 -4.879 4.354 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.085 -3.625 5.165 1.00 0.00 H new ATOM 575 N GLY A 33 0.697 -3.055 7.740 1.00 0.00 N ATOM 576 CA GLY A 33 0.603 -1.825 8.510 1.00 0.00 C ATOM 577 C GLY A 33 1.489 -0.754 7.892 1.00 0.00 C ATOM 578 O GLY A 33 2.190 -0.029 8.599 1.00 0.00 O ATOM 0 H GLY A 33 -0.192 -3.529 7.583 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.431 -1.482 8.537 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.905 -2.008 9.541 1.00 0.00 H new ATOM 582 N THR A 34 1.463 -0.666 6.564 1.00 0.00 N ATOM 583 CA THR A 34 2.285 0.319 5.866 1.00 0.00 C ATOM 584 C THR A 34 1.512 1.617 5.644 1.00 0.00 C ATOM 585 O THR A 34 2.082 2.624 5.227 1.00 0.00 O ATOM 586 CB THR A 34 2.754 -0.243 4.523 1.00 0.00 C ATOM 587 OG1 THR A 34 3.767 0.598 3.987 1.00 0.00 O ATOM 588 CG2 THR A 34 1.575 -0.305 3.555 1.00 0.00 C ATOM 0 H THR A 34 0.891 -1.255 5.958 1.00 0.00 H new ATOM 0 HA THR A 34 3.153 0.537 6.487 1.00 0.00 H new ATOM 0 HB THR A 34 3.154 -1.246 4.668 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.076 0.234 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.910 -0.706 2.598 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.800 -0.951 3.967 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.172 0.697 3.408 1.00 0.00 H new ATOM 596 N CYS A 35 0.214 1.590 5.934 1.00 0.00 N ATOM 597 CA CYS A 35 -0.619 2.776 5.770 1.00 0.00 C ATOM 598 C CYS A 35 -1.627 2.881 6.910 1.00 0.00 C ATOM 599 O CYS A 35 -2.181 1.874 7.348 1.00 0.00 O ATOM 600 CB CYS A 35 -1.363 2.724 4.434 1.00 0.00 C ATOM 601 SG CYS A 35 -1.505 4.398 3.761 1.00 0.00 S ATOM 0 H CYS A 35 -0.280 0.767 6.281 1.00 0.00 H new ATOM 0 HA CYS A 35 0.029 3.652 5.785 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.830 2.082 3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.353 2.291 4.573 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.135 4.357 2.624 1.00 0.00 H new