USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=14 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 16 GLN :FLIP amide:sc= -4.38! C(o=-11!,f=-7.6!) USER MOD Set 1.2: A 20 SER OG : rot 109:sc= -0.656 USER MOD Set 1.3: A 22 LYS NZ :NH3+ 142:sc= -2.79 (180deg=-4.8!) USER MOD Set 1.4: A 23 TYR OH : rot 0:sc= 0.213 USER MOD Set 2.1: A 9 LYS NZ :NH3+ -120:sc= -3.28! (180deg=-3.13!) USER MOD Set 2.2: A 30 LYS NZ :NH3+ 142:sc= -0.214 (180deg=-0.904) USER MOD Set 2.3: A 31 THR OG1 : rot 156:sc= 0.739 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.703 USER MOD Single : A 13 THR OG1 : rot -160:sc= -0.27 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -4.32! C(o=-4.3!,f=-11!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 171:sc= 0.163 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -5.963 -2.320 -1.351 1.00 0.00 N ATOM 112 CA ASP A 5 -5.435 -3.506 -2.013 1.00 0.00 C ATOM 113 C ASP A 5 -6.359 -3.934 -3.148 1.00 0.00 C ATOM 114 O ASP A 5 -7.531 -3.558 -3.183 1.00 0.00 O ATOM 115 CB ASP A 5 -5.306 -4.650 -1.007 1.00 0.00 C ATOM 116 CG ASP A 5 -6.682 -5.015 -0.460 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.657 -4.752 -1.144 1.00 0.00 O ATOM 118 OD2 ASP A 5 -6.739 -5.552 0.633 1.00 0.00 O ATOM 0 HA ASP A 5 -4.453 -3.267 -2.422 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.853 -5.518 -1.486 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.646 -4.356 -0.191 1.00 0.00 H new ATOM 123 N THR A 6 -5.827 -4.724 -4.071 1.00 0.00 N ATOM 124 CA THR A 6 -6.615 -5.200 -5.200 1.00 0.00 C ATOM 125 C THR A 6 -6.438 -6.704 -5.372 1.00 0.00 C ATOM 126 O THR A 6 -6.836 -7.275 -6.387 1.00 0.00 O ATOM 127 CB THR A 6 -6.184 -4.480 -6.478 1.00 0.00 C ATOM 128 OG1 THR A 6 -4.778 -4.611 -6.642 1.00 0.00 O ATOM 129 CG2 THR A 6 -6.551 -3.000 -6.378 1.00 0.00 C ATOM 0 H THR A 6 -4.860 -5.047 -4.061 1.00 0.00 H new ATOM 0 HA THR A 6 -7.666 -4.988 -5.005 1.00 0.00 H new ATOM 0 HB THR A 6 -6.693 -4.922 -7.335 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.500 -4.151 -7.462 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.244 -2.487 -7.289 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.629 -2.900 -6.251 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.042 -2.556 -5.522 1.00 0.00 H new ATOM 137 N ILE A 7 -5.837 -7.339 -4.370 1.00 0.00 N ATOM 138 CA ILE A 7 -5.610 -8.777 -4.420 1.00 0.00 C ATOM 139 C ILE A 7 -6.074 -9.434 -3.122 1.00 0.00 C ATOM 140 O ILE A 7 -6.052 -8.819 -2.058 1.00 0.00 O ATOM 141 CB ILE A 7 -4.116 -9.059 -4.681 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.461 -9.770 -3.484 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.391 -7.736 -4.928 1.00 0.00 C ATOM 144 CD1 ILE A 7 -3.449 -8.846 -2.263 1.00 0.00 C ATOM 0 H ILE A 7 -5.501 -6.884 -3.521 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.191 -9.204 -5.237 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.040 -9.709 -5.553 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.007 -10.685 -3.252 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.442 -10.062 -3.738 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.334 -7.929 -5.113 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.826 -7.239 -5.795 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.495 -7.095 -4.052 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.983 -9.360 -1.422 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.883 -7.944 -2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.472 -8.576 -2.001 1.00 0.00 H new ATOM 156 N PRO A 8 -6.495 -10.668 -3.202 1.00 0.00 N ATOM 157 CA PRO A 8 -6.975 -11.434 -2.018 1.00 0.00 C ATOM 158 C PRO A 8 -5.936 -11.452 -0.899 1.00 0.00 C ATOM 159 O PRO A 8 -4.931 -12.157 -0.988 1.00 0.00 O ATOM 160 CB PRO A 8 -7.226 -12.854 -2.550 1.00 0.00 C ATOM 161 CG PRO A 8 -6.667 -12.900 -3.939 1.00 0.00 C ATOM 162 CD PRO A 8 -6.559 -11.460 -4.433 1.00 0.00 C ATOM 0 HA PRO A 8 -7.868 -10.985 -1.584 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.743 -13.596 -1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.292 -13.083 -2.554 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.689 -13.382 -3.944 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.314 -13.484 -4.594 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.671 -11.314 -5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.418 -11.181 -5.043 1.00 0.00 H new ATOM 170 N LYS A 9 -6.184 -10.673 0.150 1.00 0.00 N ATOM 171 CA LYS A 9 -5.259 -10.608 1.278 1.00 0.00 C ATOM 172 C LYS A 9 -4.585 -11.958 1.499 1.00 0.00 C ATOM 173 O LYS A 9 -3.484 -12.029 2.046 1.00 0.00 O ATOM 174 CB LYS A 9 -6.005 -10.193 2.548 1.00 0.00 C ATOM 175 CG LYS A 9 -6.108 -8.668 2.600 1.00 0.00 C ATOM 176 CD LYS A 9 -6.757 -8.239 3.919 1.00 0.00 C ATOM 177 CE LYS A 9 -5.774 -8.455 5.072 1.00 0.00 C ATOM 178 NZ LYS A 9 -4.415 -8.003 4.663 1.00 0.00 N ATOM 0 H LYS A 9 -7.010 -10.082 0.243 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.494 -9.866 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.001 -10.637 2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.481 -10.564 3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.117 -8.224 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.698 -8.305 1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.048 -7.190 3.868 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.667 -8.814 4.092 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.103 -7.902 5.952 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.749 -9.509 5.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.753 -8.803 4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.447 -7.644 3.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.095 -7.246 5.300 1.00 0.00 H new ATOM 192 N SER A 10 -5.251 -13.025 1.070 1.00 0.00 N ATOM 193 CA SER A 10 -4.704 -14.368 1.224 1.00 0.00 C ATOM 194 C SER A 10 -3.451 -14.536 0.368 1.00 0.00 C ATOM 195 O SER A 10 -3.028 -15.656 0.081 1.00 0.00 O ATOM 196 CB SER A 10 -5.748 -15.406 0.818 1.00 0.00 C ATOM 197 OG SER A 10 -6.000 -15.299 -0.578 1.00 0.00 O ATOM 0 H SER A 10 -6.164 -12.987 0.616 1.00 0.00 H new ATOM 0 HA SER A 10 -4.437 -14.515 2.270 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.394 -16.408 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.670 -15.250 1.379 1.00 0.00 H new ATOM 0 HG SER A 10 -6.669 -15.965 -0.842 1.00 0.00 H new ATOM 203 N ARG A 11 -2.863 -13.415 -0.034 1.00 0.00 N ATOM 204 CA ARG A 11 -1.657 -13.442 -0.855 1.00 0.00 C ATOM 205 C ARG A 11 -0.504 -12.763 -0.122 1.00 0.00 C ATOM 206 O ARG A 11 0.650 -12.855 -0.538 1.00 0.00 O ATOM 207 CB ARG A 11 -1.914 -12.719 -2.179 1.00 0.00 C ATOM 208 CG ARG A 11 -2.391 -13.719 -3.238 1.00 0.00 C ATOM 209 CD ARG A 11 -1.240 -14.032 -4.197 1.00 0.00 C ATOM 210 NE ARG A 11 -0.772 -12.806 -4.837 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.933 -12.594 -6.142 1.00 0.00 C ATOM 212 NH1 ARG A 11 -1.520 -13.489 -6.892 1.00 0.00 N ATOM 213 NH2 ARG A 11 -0.505 -11.482 -6.675 1.00 0.00 N ATOM 0 H ARG A 11 -3.200 -12.479 0.194 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.392 -14.481 -1.052 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.664 -11.940 -2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.002 -12.226 -2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.739 -14.634 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.236 -13.306 -3.789 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.421 -14.503 -3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.570 -14.743 -4.954 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.310 -12.094 -4.271 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.859 -14.358 -6.479 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.639 -13.319 -7.891 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.049 -10.780 -6.093 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.626 -11.316 -7.674 1.00 0.00 H new ATOM 227 N CYS A 12 -0.828 -12.082 0.974 1.00 0.00 N ATOM 228 CA CYS A 12 0.186 -11.391 1.761 1.00 0.00 C ATOM 229 C CYS A 12 0.870 -12.362 2.715 1.00 0.00 C ATOM 230 O CYS A 12 0.325 -12.700 3.764 1.00 0.00 O ATOM 231 CB CYS A 12 -0.451 -10.254 2.561 1.00 0.00 C ATOM 232 SG CYS A 12 -0.544 -8.772 1.526 1.00 0.00 S ATOM 0 H CYS A 12 -1.778 -11.995 1.334 1.00 0.00 H new ATOM 0 HA CYS A 12 0.929 -10.979 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.448 -10.542 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.137 -10.050 3.456 1.00 0.00 H new ATOM 237 N THR A 13 2.065 -12.800 2.344 1.00 0.00 N ATOM 238 CA THR A 13 2.814 -13.730 3.177 1.00 0.00 C ATOM 239 C THR A 13 4.012 -13.040 3.814 1.00 0.00 C ATOM 240 O THR A 13 4.462 -12.000 3.337 1.00 0.00 O ATOM 241 CB THR A 13 3.298 -14.910 2.335 1.00 0.00 C ATOM 242 OG1 THR A 13 4.565 -14.600 1.770 1.00 0.00 O ATOM 243 CG2 THR A 13 2.293 -15.200 1.217 1.00 0.00 C ATOM 0 H THR A 13 2.533 -12.529 1.479 1.00 0.00 H new ATOM 0 HA THR A 13 2.154 -14.089 3.967 1.00 0.00 H new ATOM 0 HB THR A 13 3.388 -15.791 2.970 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.733 -15.185 1.002 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.645 -16.042 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.324 -15.443 1.653 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.194 -14.321 0.580 1.00 0.00 H new ATOM 251 N ALA A 14 4.528 -13.620 4.890 1.00 0.00 N ATOM 252 CA ALA A 14 5.680 -13.050 5.576 1.00 0.00 C ATOM 253 C ALA A 14 6.859 -12.930 4.617 1.00 0.00 C ATOM 254 O ALA A 14 7.890 -12.350 4.949 1.00 0.00 O ATOM 255 CB ALA A 14 6.071 -13.930 6.770 1.00 0.00 C ATOM 0 H ALA A 14 4.169 -14.480 5.305 1.00 0.00 H new ATOM 0 HA ALA A 14 5.414 -12.056 5.936 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.933 -13.495 7.276 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.235 -13.991 7.466 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.324 -14.930 6.418 1.00 0.00 H new ATOM 261 N PHE A 15 6.694 -13.490 3.423 1.00 0.00 N ATOM 262 CA PHE A 15 7.748 -13.450 2.415 1.00 0.00 C ATOM 263 C PHE A 15 7.545 -12.260 1.483 1.00 0.00 C ATOM 264 O PHE A 15 8.508 -11.670 0.992 1.00 0.00 O ATOM 265 CB PHE A 15 7.744 -14.760 1.607 1.00 0.00 C ATOM 266 CG PHE A 15 8.178 -14.490 0.184 1.00 0.00 C ATOM 267 CD1 PHE A 15 9.478 -14.040 -0.078 1.00 0.00 C ATOM 268 CD2 PHE A 15 7.277 -14.680 -0.870 1.00 0.00 C ATOM 269 CE1 PHE A 15 9.879 -13.790 -1.396 1.00 0.00 C ATOM 270 CE2 PHE A 15 7.678 -14.430 -2.189 1.00 0.00 C ATOM 271 CZ PHE A 15 8.979 -13.980 -2.452 1.00 0.00 C ATOM 0 H PHE A 15 5.845 -13.974 3.130 1.00 0.00 H new ATOM 0 HA PHE A 15 8.711 -13.340 2.914 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.415 -15.484 2.069 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.746 -15.199 1.615 1.00 0.00 H new ATOM 0 HD1 PHE A 15 10.171 -13.886 0.736 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.272 -15.019 -0.667 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.884 -13.450 -1.599 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.985 -14.584 -3.003 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.287 -13.780 -3.468 1.00 0.00 H new ATOM 281 N GLN A 16 6.287 -11.910 1.242 1.00 0.00 N ATOM 282 CA GLN A 16 5.968 -10.790 0.364 1.00 0.00 C ATOM 283 C GLN A 16 6.205 -9.460 1.076 1.00 0.00 C ATOM 284 O GLN A 16 6.718 -8.510 0.487 1.00 0.00 O ATOM 285 CB GLN A 16 4.506 -10.880 -0.078 1.00 0.00 C ATOM 286 CG GLN A 16 4.288 -12.190 -0.846 1.00 0.00 C ATOM 287 CD GLN A 16 4.729 -12.020 -2.296 1.00 0.00 C ATOM 288 OE1 GLN A 16 5.974 -12.250 -2.620 1.00 0.00 O flip ATOM 289 NE2 GLN A 16 3.919 -11.680 -3.158 1.00 0.00 N flip ATOM 0 H GLN A 16 5.475 -12.382 1.640 1.00 0.00 H new ATOM 0 HA GLN A 16 6.619 -10.839 -0.509 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.849 -10.841 0.790 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.252 -10.028 -0.709 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.853 -12.995 -0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.236 -12.474 -0.807 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.948 -11.501 -2.903 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.219 -11.577 -4.127 1.00 0.00 H new ATOM 298 N CYS A 17 5.821 -9.400 2.345 1.00 0.00 N ATOM 299 CA CYS A 17 5.987 -8.190 3.133 1.00 0.00 C ATOM 300 C CYS A 17 7.450 -7.970 3.514 1.00 0.00 C ATOM 301 O CYS A 17 7.786 -7.010 4.205 1.00 0.00 O ATOM 302 CB CYS A 17 5.142 -8.280 4.402 1.00 0.00 C ATOM 303 SG CYS A 17 5.089 -6.670 5.215 1.00 0.00 S ATOM 0 H CYS A 17 5.393 -10.177 2.849 1.00 0.00 H new ATOM 0 HA CYS A 17 5.659 -7.346 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.132 -8.607 4.155 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.562 -9.025 5.078 1.00 0.00 H new ATOM 308 N LYS A 18 8.313 -8.880 3.064 1.00 0.00 N ATOM 309 CA LYS A 18 9.735 -8.780 3.371 1.00 0.00 C ATOM 310 C LYS A 18 10.554 -8.670 2.093 1.00 0.00 C ATOM 311 O LYS A 18 11.569 -7.970 2.051 1.00 0.00 O ATOM 312 CB LYS A 18 10.189 -10.010 4.153 1.00 0.00 C ATOM 313 CG LYS A 18 9.705 -9.910 5.599 1.00 0.00 C ATOM 314 CD LYS A 18 10.590 -10.780 6.491 1.00 0.00 C ATOM 315 CE LYS A 18 10.102 -10.690 7.938 1.00 0.00 C ATOM 316 NZ LYS A 18 10.966 -9.740 8.694 1.00 0.00 N ATOM 0 H LYS A 18 8.055 -9.685 2.493 1.00 0.00 H new ATOM 0 HA LYS A 18 9.891 -7.884 3.972 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.794 -10.914 3.689 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.276 -10.088 4.128 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.738 -8.873 5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.667 -10.235 5.670 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.562 -11.815 6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.627 -10.451 6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.065 -10.355 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.130 -11.675 8.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.635 -9.678 9.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.949 -10.078 8.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.917 -8.800 8.252 1.00 0.00 H new ATOM 330 N HIS A 19 10.111 -9.370 1.059 1.00 0.00 N ATOM 331 CA HIS A 19 10.815 -9.360 -0.215 1.00 0.00 C ATOM 332 C HIS A 19 10.066 -8.510 -1.239 1.00 0.00 C ATOM 333 O HIS A 19 10.671 -7.730 -1.973 1.00 0.00 O ATOM 334 CB HIS A 19 10.965 -10.790 -0.728 1.00 0.00 C ATOM 335 CG HIS A 19 11.563 -11.640 0.358 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.941 -11.810 1.585 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.728 -12.360 0.423 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.730 -12.610 2.331 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.832 -12.970 1.670 1.00 0.00 N ATOM 0 H HIS A 19 9.272 -9.949 1.076 1.00 0.00 H new ATOM 0 HA HIS A 19 11.803 -8.924 -0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.994 -11.187 -1.025 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.601 -10.808 -1.613 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.050 -11.404 1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.454 -12.441 -0.372 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.499 -12.921 3.339 1.00 0.00 H new ATOM 348 N SER A 20 8.747 -8.660 -1.280 1.00 0.00 N ATOM 349 CA SER A 20 7.931 -7.900 -2.215 1.00 0.00 C ATOM 350 C SER A 20 7.632 -6.520 -1.650 1.00 0.00 C ATOM 351 O SER A 20 7.012 -6.380 -0.593 1.00 0.00 O ATOM 352 CB SER A 20 6.625 -8.640 -2.497 1.00 0.00 C ATOM 353 OG SER A 20 6.919 -9.950 -2.956 1.00 0.00 O ATOM 0 H SER A 20 8.224 -9.297 -0.680 1.00 0.00 H new ATOM 0 HA SER A 20 8.483 -7.788 -3.148 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.017 -8.687 -1.593 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.043 -8.102 -3.245 1.00 0.00 H new ATOM 0 HG SER A 20 6.688 -10.600 -2.260 1.00 0.00 H new ATOM 378 N LYS A 22 6.008 -4.060 -3.457 1.00 0.00 N ATOM 379 CA LYS A 22 4.682 -3.670 -3.924 1.00 0.00 C ATOM 380 C LYS A 22 3.615 -4.150 -2.952 1.00 0.00 C ATOM 381 O LYS A 22 2.456 -3.750 -3.036 1.00 0.00 O ATOM 382 CB LYS A 22 4.417 -4.280 -5.296 1.00 0.00 C ATOM 383 CG LYS A 22 4.821 -5.760 -5.283 1.00 0.00 C ATOM 384 CD LYS A 22 5.669 -6.060 -6.514 1.00 0.00 C ATOM 385 CE LYS A 22 6.103 -7.520 -6.508 1.00 0.00 C ATOM 386 NZ LYS A 22 7.015 -7.770 -5.355 1.00 0.00 N ATOM 0 HA LYS A 22 4.645 -2.583 -3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.362 -4.182 -5.552 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.981 -3.744 -6.059 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.381 -5.988 -4.376 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.933 -6.392 -5.276 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.100 -5.846 -7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.545 -5.412 -6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.230 -8.168 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.608 -7.763 -7.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.817 -8.708 -4.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.002 -7.734 -5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.863 -7.042 -4.628 1.00 0.00 H new ATOM 400 N TYR A 23 4.006 -5.010 -2.028 1.00 0.00 N ATOM 401 CA TYR A 23 3.058 -5.520 -1.051 1.00 0.00 C ATOM 402 C TYR A 23 2.898 -4.530 0.099 1.00 0.00 C ATOM 403 O TYR A 23 1.787 -4.260 0.553 1.00 0.00 O ATOM 404 CB TYR A 23 3.534 -6.870 -0.513 1.00 0.00 C ATOM 405 CG TYR A 23 2.976 -7.980 -1.375 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.339 -8.070 -2.725 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.093 -8.920 -0.826 1.00 0.00 C ATOM 408 CE1 TYR A 23 2.819 -9.100 -3.525 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.573 -9.940 -1.625 1.00 0.00 C ATOM 410 CZ TYR A 23 1.938 -10.030 -2.974 1.00 0.00 C ATOM 411 OH TYR A 23 1.425 -11.000 -3.762 1.00 0.00 O ATOM 0 H TYR A 23 4.957 -5.366 -1.933 1.00 0.00 H new ATOM 0 HA TYR A 23 2.092 -5.651 -1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.623 -6.909 -0.511 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.208 -6.998 0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.019 -7.347 -3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.815 -8.855 0.216 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.101 -9.172 -4.565 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.888 -10.660 -1.202 1.00 0.00 H new ATOM 0 HH TYR A 23 1.773 -10.900 -4.673 1.00 0.00 H new ATOM 421 N ARG A 24 4.019 -3.990 0.568 1.00 0.00 N ATOM 422 CA ARG A 24 3.989 -3.030 1.671 1.00 0.00 C ATOM 423 C ARG A 24 3.461 -1.660 1.225 1.00 0.00 C ATOM 424 O ARG A 24 3.552 -0.690 1.977 1.00 0.00 O ATOM 425 CB ARG A 24 5.397 -2.850 2.247 1.00 0.00 C ATOM 426 CG ARG A 24 6.085 -4.210 2.353 1.00 0.00 C ATOM 427 CD ARG A 24 7.458 -4.040 3.003 1.00 0.00 C ATOM 428 NE ARG A 24 8.116 -2.850 2.475 1.00 0.00 N ATOM 429 CZ ARG A 24 9.083 -2.940 1.566 1.00 0.00 C ATOM 430 NH1 ARG A 24 9.491 -4.100 1.145 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.629 -1.850 1.096 1.00 0.00 N ATOM 0 H ARG A 24 4.951 -4.196 0.208 1.00 0.00 H new ATOM 0 HA ARG A 24 3.315 -3.431 2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.980 -2.185 1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.342 -2.382 3.230 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.474 -4.893 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.192 -4.653 1.363 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.350 -3.956 4.084 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.072 -4.920 2.811 1.00 0.00 H new ATOM 0 HE ARG A 24 7.829 -1.930 2.810 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.069 -4.953 1.512 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.233 -4.157 0.448 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.313 -0.938 1.426 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.371 -1.911 0.399 1.00 0.00 H new ATOM 445 N LEU A 25 2.913 -1.570 0.012 1.00 0.00 N ATOM 446 CA LEU A 25 2.395 -0.290 -0.464 1.00 0.00 C ATOM 447 C LEU A 25 1.597 -0.430 -1.761 1.00 0.00 C ATOM 448 O LEU A 25 1.575 0.480 -2.581 1.00 0.00 O ATOM 449 CB LEU A 25 3.556 0.680 -0.677 1.00 0.00 C ATOM 450 CG LEU A 25 4.287 0.340 -1.987 1.00 0.00 C ATOM 451 CD1 LEU A 25 4.039 1.420 -3.049 1.00 0.00 C ATOM 452 CD2 LEU A 25 5.786 0.250 -1.711 1.00 0.00 C ATOM 0 H LEU A 25 2.818 -2.347 -0.642 1.00 0.00 H new ATOM 0 HA LEU A 25 1.714 0.093 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.184 1.704 -0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.249 0.622 0.162 1.00 0.00 H new ATOM 0 HG LEU A 25 3.908 -0.611 -2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.566 1.157 -3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.971 1.491 -3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.404 2.380 -2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.312 0.009 -2.635 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.144 1.206 -1.328 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.974 -0.530 -0.973 1.00 0.00 H new ATOM 464 N SER A 26 0.930 -1.560 -1.941 1.00 0.00 N ATOM 465 CA SER A 26 0.126 -1.770 -3.142 1.00 0.00 C ATOM 466 C SER A 26 -0.901 -2.870 -2.905 1.00 0.00 C ATOM 467 O SER A 26 -2.108 -2.630 -2.963 1.00 0.00 O ATOM 468 CB SER A 26 1.018 -2.160 -4.325 1.00 0.00 C ATOM 469 OG SER A 26 0.625 -1.410 -5.471 1.00 0.00 O ATOM 0 H SER A 26 0.927 -2.338 -1.282 1.00 0.00 H new ATOM 0 HA SER A 26 -0.388 -0.837 -3.373 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.064 -1.965 -4.088 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.931 -3.228 -4.526 1.00 0.00 H new ATOM 0 HG SER A 26 1.193 -1.653 -6.232 1.00 0.00 H new ATOM 475 N PHE A 27 -0.408 -4.070 -2.640 1.00 0.00 N ATOM 476 CA PHE A 27 -1.281 -5.210 -2.396 1.00 0.00 C ATOM 477 C PHE A 27 -1.407 -5.470 -0.898 1.00 0.00 C ATOM 478 O PHE A 27 -2.298 -6.190 -0.451 1.00 0.00 O ATOM 479 CB PHE A 27 -0.715 -6.430 -3.113 1.00 0.00 C ATOM 480 CG PHE A 27 -0.351 -6.030 -4.521 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.347 -5.570 -5.394 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.975 -6.100 -4.955 1.00 0.00 C ATOM 483 CE1 PHE A 27 -1.014 -5.200 -6.700 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.306 -5.730 -6.261 1.00 0.00 C ATOM 485 CZ PHE A 27 0.313 -5.280 -7.134 1.00 0.00 C ATOM 0 H PHE A 27 0.589 -4.280 -2.588 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.278 -4.999 -2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.163 -6.806 -2.587 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.448 -7.236 -3.126 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.371 -5.502 -5.057 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.746 -6.441 -4.280 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.782 -4.852 -7.375 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.331 -5.792 -6.596 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.570 -4.994 -8.143 1.00 0.00 H new ATOM 495 N CYS A 28 -0.519 -4.850 -0.133 1.00 0.00 N ATOM 496 CA CYS A 28 -0.527 -4.970 1.320 1.00 0.00 C ATOM 497 C CYS A 28 -0.259 -3.600 1.915 1.00 0.00 C ATOM 498 O CYS A 28 0.467 -3.450 2.900 1.00 0.00 O ATOM 499 CB CYS A 28 0.545 -5.960 1.783 1.00 0.00 C ATOM 500 SG CYS A 28 -0.218 -7.240 2.809 1.00 0.00 S ATOM 0 H CYS A 28 0.223 -4.253 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.496 -5.342 1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.033 -6.414 0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.317 -5.438 2.348 1.00 0.00 H new ATOM 505 N ARG A 29 -0.843 -2.590 1.276 1.00 0.00 N ATOM 506 CA ARG A 29 -0.669 -1.210 1.696 1.00 0.00 C ATOM 507 C ARG A 29 -1.349 -0.940 3.037 1.00 0.00 C ATOM 508 O ARG A 29 -1.892 0.130 3.265 1.00 0.00 O ATOM 509 CB ARG A 29 -1.237 -0.250 0.635 1.00 0.00 C ATOM 510 CG ARG A 29 -2.252 -0.970 -0.259 1.00 0.00 C ATOM 511 CD ARG A 29 -3.372 -1.550 0.603 1.00 0.00 C ATOM 512 NE ARG A 29 -3.646 -0.670 1.729 1.00 0.00 N ATOM 513 CZ ARG A 29 -4.873 -0.540 2.222 1.00 0.00 C ATOM 514 NH1 ARG A 29 -5.856 -1.230 1.713 1.00 0.00 N ATOM 515 NH2 ARG A 29 -5.090 0.270 3.217 1.00 0.00 N ATOM 0 H ARG A 29 -1.444 -2.707 0.460 1.00 0.00 H new ATOM 0 HA ARG A 29 0.401 -1.039 1.811 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.714 0.599 1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.426 0.147 0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.665 -0.275 -0.991 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.760 -1.766 -0.818 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.273 -1.677 0.004 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.088 -2.538 0.965 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.881 -0.142 2.148 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.682 -1.869 0.937 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.798 -1.131 2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.319 0.804 3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.031 0.371 3.597 1.00 0.00 H new ATOM 529 N LYS A 30 -1.313 -1.930 3.923 1.00 0.00 N ATOM 530 CA LYS A 30 -1.932 -1.770 5.236 1.00 0.00 C ATOM 531 C LYS A 30 -1.488 -2.880 6.174 1.00 0.00 C ATOM 532 O LYS A 30 -1.058 -2.630 7.299 1.00 0.00 O ATOM 533 CB LYS A 30 -3.452 -1.810 5.100 1.00 0.00 C ATOM 534 CG LYS A 30 -3.903 -3.220 4.706 1.00 0.00 C ATOM 535 CD LYS A 30 -5.354 -3.180 4.219 1.00 0.00 C ATOM 536 CE LYS A 30 -5.483 -3.980 2.925 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.893 -5.340 3.124 1.00 0.00 N ATOM 0 H LYS A 30 -0.871 -2.835 3.762 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.622 -0.809 5.647 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.918 -1.520 6.042 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.778 -1.091 4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.257 -3.613 3.921 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.814 -3.893 5.559 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.015 -3.593 4.981 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.664 -2.148 4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.531 -4.064 2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.971 -3.464 2.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.469 -6.045 2.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.923 -5.356 2.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.876 -5.566 4.139 1.00 0.00 H new ATOM 551 N THR A 31 -1.595 -4.110 5.696 1.00 0.00 N ATOM 552 CA THR A 31 -1.201 -5.260 6.495 1.00 0.00 C ATOM 553 C THR A 31 0.206 -5.060 7.030 1.00 0.00 C ATOM 554 O THR A 31 0.447 -5.150 8.234 1.00 0.00 O ATOM 555 CB THR A 31 -1.248 -6.540 5.649 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.132 -6.340 4.553 1.00 0.00 O ATOM 557 CG2 THR A 31 -1.743 -7.700 6.508 1.00 0.00 C ATOM 0 H THR A 31 -1.948 -4.337 4.766 1.00 0.00 H new ATOM 0 HA THR A 31 -1.897 -5.358 7.328 1.00 0.00 H new ATOM 0 HB THR A 31 -0.251 -6.773 5.275 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.898 -6.956 3.827 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.776 -8.609 5.907 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.065 -7.845 7.349 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.742 -7.475 6.882 1.00 0.00 H new ATOM 565 N CYS A 32 1.127 -4.750 6.127 1.00 0.00 N ATOM 566 CA CYS A 32 2.505 -4.500 6.519 1.00 0.00 C ATOM 567 C CYS A 32 2.563 -3.310 7.463 1.00 0.00 C ATOM 568 O CYS A 32 3.640 -2.880 7.870 1.00 0.00 O ATOM 569 CB CYS A 32 3.355 -4.210 5.283 1.00 0.00 C ATOM 570 SG CYS A 32 3.550 -5.720 4.318 1.00 0.00 S ATOM 0 H CYS A 32 0.946 -4.666 5.127 1.00 0.00 H new ATOM 0 HA CYS A 32 2.895 -5.384 7.024 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.882 -3.437 4.677 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.331 -3.828 5.582 1.00 0.00 H new ATOM 575 N GLY A 33 1.390 -2.790 7.795 1.00 0.00 N ATOM 576 CA GLY A 33 1.308 -1.630 8.681 1.00 0.00 C ATOM 577 C GLY A 33 2.018 -0.440 8.058 1.00 0.00 C ATOM 578 O GLY A 33 2.604 0.380 8.759 1.00 0.00 O ATOM 0 H GLY A 33 0.490 -3.145 7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.264 -1.381 8.870 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.758 -1.867 9.645 1.00 0.00 H new ATOM 582 N THR A 34 1.968 -0.360 6.731 1.00 0.00 N ATOM 583 CA THR A 34 2.620 0.720 6.017 1.00 0.00 C ATOM 584 C THR A 34 1.810 2.010 6.123 1.00 0.00 C ATOM 585 O THR A 34 2.354 3.070 6.442 1.00 0.00 O ATOM 586 CB THR A 34 2.806 0.360 4.539 1.00 0.00 C ATOM 587 OG1 THR A 34 3.139 1.530 3.807 1.00 0.00 O ATOM 588 CG2 THR A 34 1.515 -0.230 3.979 1.00 0.00 C ATOM 0 H THR A 34 1.483 -1.031 6.135 1.00 0.00 H new ATOM 0 HA THR A 34 3.597 0.874 6.475 1.00 0.00 H new ATOM 0 HB THR A 34 3.606 -0.374 4.450 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.399 1.282 2.895 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.656 -0.483 2.928 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.254 -1.129 4.537 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.711 0.500 4.071 1.00 0.00 H new ATOM 596 N CYS A 35 0.511 1.920 5.852 1.00 0.00 N ATOM 597 CA CYS A 35 -0.348 3.100 5.918 1.00 0.00 C ATOM 598 C CYS A 35 -0.512 3.570 7.359 1.00 0.00 C ATOM 599 O CYS A 35 -0.473 4.760 7.638 1.00 0.00 O ATOM 600 CB CYS A 35 -1.719 2.780 5.317 1.00 0.00 C ATOM 601 SG CYS A 35 -1.949 3.740 3.799 1.00 0.00 S ATOM 0 H CYS A 35 0.035 1.057 5.589 1.00 0.00 H new ATOM 0 HA CYS A 35 0.121 3.900 5.345 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.794 1.714 5.101 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.506 3.016 6.033 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.112 3.468 3.286 1.00 0.00 H new