USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 235 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 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 THR OG1 : rot -7:sc= 1.16 USER MOD Set 2.1: A 13 THR OG1 : rot -92:sc= 1.27 USER MOD Set 2.2: A 16 GLN :FLIP amide:sc= 0.946 F(o=0.58,f=2.2) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.161) USER MOD Single : A 10 SER OG : rot -160:sc= -1.75! USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.12 (180deg=-0.712) USER MOD Single : A 19 HIS : no HD1:sc= -2.69! C(o=-2.7!,f=-4.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 148:sc= -3.66 (180deg=-5.84!) USER MOD Single : A 22 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0509) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.172 USER MOD Single : A 26 SER OG : rot 180:sc= -0.372 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 5 12.073 -3.617 0.021 1.00 0.00 N ATOM 68 CA ASP A 5 13.038 -3.157 1.030 1.00 0.00 C ATOM 69 C ASP A 5 14.327 -2.700 0.391 1.00 0.00 C ATOM 70 O ASP A 5 14.674 -3.214 -0.651 1.00 0.00 O ATOM 71 CB ASP A 5 13.320 -4.299 1.914 1.00 0.00 C ATOM 72 CG ASP A 5 14.064 -5.403 1.126 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.402 -6.091 0.366 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.262 -5.491 1.326 1.00 0.00 O ATOM 0 HA ASP A 5 12.620 -2.312 1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 5 13.925 -3.974 2.761 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.389 -4.694 2.320 1.00 0.00 H new ATOM 79 N THR A 6 15.004 -1.776 1.002 1.00 0.00 N ATOM 80 CA THR A 6 16.302 -1.319 0.396 1.00 0.00 C ATOM 81 C THR A 6 17.349 -2.281 1.018 1.00 0.00 C ATOM 82 O THR A 6 18.415 -2.525 0.491 1.00 0.00 O ATOM 83 CB THR A 6 16.554 0.134 0.803 1.00 0.00 C ATOM 84 OG1 THR A 6 15.344 0.801 0.461 1.00 0.00 O ATOM 85 CG2 THR A 6 17.595 0.798 -0.114 1.00 0.00 C ATOM 0 H THR A 6 14.734 -1.320 1.873 1.00 0.00 H new ATOM 0 HA THR A 6 16.326 -1.345 -0.693 1.00 0.00 H new ATOM 0 HB THR A 6 16.873 0.181 1.844 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.417 1.750 0.692 1.00 0.00 H new ATOM 0 HG21 THR A 6 17.752 1.830 0.201 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.536 0.252 -0.051 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.235 0.784 -1.143 1.00 0.00 H new ATOM 93 N ILE A 7 16.971 -2.790 2.161 1.00 0.00 N ATOM 94 CA ILE A 7 17.761 -3.753 2.982 1.00 0.00 C ATOM 95 C ILE A 7 16.609 -4.507 3.673 1.00 0.00 C ATOM 96 O ILE A 7 15.644 -3.846 3.997 1.00 0.00 O ATOM 97 CB ILE A 7 18.655 -2.993 3.995 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.820 -2.119 4.913 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.679 -2.112 3.251 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.329 -2.923 6.141 1.00 0.00 C ATOM 0 H ILE A 7 16.075 -2.555 2.587 1.00 0.00 H new ATOM 0 HA ILE A 7 18.454 -4.393 2.436 1.00 0.00 H new ATOM 0 HB ILE A 7 19.179 -3.736 4.596 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.410 -1.264 5.244 1.00 0.00 H new ATOM 0 HG13 ILE A 7 16.964 -1.723 4.366 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.300 -1.585 3.975 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.310 -2.740 2.622 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.152 -1.388 2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.733 -2.276 6.785 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.720 -3.763 5.806 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.188 -3.297 6.698 1.00 0.00 H new ATOM 112 N PRO A 8 16.645 -5.797 3.896 1.00 0.00 N ATOM 113 CA PRO A 8 15.566 -6.503 4.612 1.00 0.00 C ATOM 114 C PRO A 8 16.036 -6.737 6.057 1.00 0.00 C ATOM 115 O PRO A 8 16.526 -5.902 6.797 1.00 0.00 O ATOM 116 CB PRO A 8 15.445 -7.727 3.731 1.00 0.00 C ATOM 117 CG PRO A 8 16.933 -8.161 3.590 1.00 0.00 C ATOM 118 CD PRO A 8 17.681 -6.785 3.491 1.00 0.00 C ATOM 0 HA PRO A 8 14.600 -6.016 4.741 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.834 -8.504 4.191 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.993 -7.495 2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.268 -8.744 4.448 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.094 -8.775 2.704 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.548 -6.751 4.151 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.042 -6.596 2.480 1.00 0.00 H new ATOM 126 N LYS A 9 15.828 -7.988 6.318 1.00 0.00 N ATOM 127 CA LYS A 9 16.108 -8.752 7.547 1.00 0.00 C ATOM 128 C LYS A 9 17.416 -8.240 8.147 1.00 0.00 C ATOM 129 O LYS A 9 17.608 -8.114 9.338 1.00 0.00 O ATOM 130 CB LYS A 9 16.205 -10.172 7.055 1.00 0.00 C ATOM 131 CG LYS A 9 16.246 -11.231 8.181 1.00 0.00 C ATOM 132 CD LYS A 9 14.865 -11.341 8.882 1.00 0.00 C ATOM 133 CE LYS A 9 14.793 -12.636 9.724 1.00 0.00 C ATOM 134 NZ LYS A 9 15.936 -12.718 10.683 1.00 0.00 N ATOM 0 H LYS A 9 15.410 -8.591 5.609 1.00 0.00 H new ATOM 0 HA LYS A 9 15.359 -8.660 8.334 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.353 -10.379 6.407 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.102 -10.273 6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.527 -12.199 7.766 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.010 -10.963 8.911 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.704 -10.473 9.522 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.070 -11.339 8.137 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.851 -12.665 10.272 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.805 -13.504 9.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.760 -13.480 11.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.813 -12.918 10.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.031 -11.814 11.188 1.00 0.00 H new ATOM 148 N SER A 10 18.277 -7.939 7.218 1.00 0.00 N ATOM 149 CA SER A 10 19.637 -7.433 7.536 1.00 0.00 C ATOM 150 C SER A 10 19.681 -6.402 8.657 1.00 0.00 C ATOM 151 O SER A 10 20.558 -6.436 9.496 1.00 0.00 O ATOM 152 CB SER A 10 20.185 -6.882 6.229 1.00 0.00 C ATOM 153 OG SER A 10 19.836 -7.925 5.313 1.00 0.00 O ATOM 0 H SER A 10 18.086 -8.026 6.220 1.00 0.00 H new ATOM 0 HA SER A 10 20.249 -8.245 7.929 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.727 -5.930 5.961 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.262 -6.717 6.272 1.00 0.00 H new ATOM 0 HG SER A 10 20.394 -7.855 4.510 1.00 0.00 H new ATOM 159 N ARG A 11 18.737 -5.510 8.633 1.00 0.00 N ATOM 160 CA ARG A 11 18.677 -4.454 9.689 1.00 0.00 C ATOM 161 C ARG A 11 17.252 -4.500 10.247 1.00 0.00 C ATOM 162 O ARG A 11 16.771 -3.570 10.867 1.00 0.00 O ATOM 163 CB ARG A 11 18.971 -3.105 9.046 1.00 0.00 C ATOM 164 CG ARG A 11 20.204 -3.238 8.111 1.00 0.00 C ATOM 165 CD ARG A 11 20.481 -1.928 7.342 1.00 0.00 C ATOM 166 NE ARG A 11 21.218 -0.931 8.190 1.00 0.00 N ATOM 167 CZ ARG A 11 22.365 -1.241 8.715 1.00 0.00 C ATOM 168 NH1 ARG A 11 23.296 -1.627 7.901 1.00 0.00 N ATOM 169 NH2 ARG A 11 22.518 -1.149 10.000 1.00 0.00 N ATOM 0 H ARG A 11 18.000 -5.462 7.929 1.00 0.00 H new ATOM 0 HA ARG A 11 19.404 -4.609 10.486 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.105 -2.764 8.478 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.163 -2.357 9.815 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.081 -3.506 8.701 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.037 -4.048 7.401 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.065 -2.147 6.448 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.538 -1.495 7.009 1.00 0.00 H new ATOM 0 HE ARG A 11 20.817 -0.008 8.354 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.110 -1.676 6.899 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.215 -1.882 8.262 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.743 -0.836 10.585 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.413 -1.389 10.425 1.00 0.00 H new ATOM 183 N CYS A 12 16.636 -5.617 9.985 1.00 0.00 N ATOM 184 CA CYS A 12 15.258 -5.893 10.417 1.00 0.00 C ATOM 185 C CYS A 12 15.098 -7.250 11.067 1.00 0.00 C ATOM 186 O CYS A 12 15.165 -8.302 10.464 1.00 0.00 O ATOM 187 CB CYS A 12 14.316 -5.856 9.270 1.00 0.00 C ATOM 188 SG CYS A 12 13.343 -4.337 9.098 1.00 0.00 S ATOM 0 H CYS A 12 17.063 -6.381 9.462 1.00 0.00 H new ATOM 0 HA CYS A 12 15.033 -5.112 11.144 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.884 -6.007 8.352 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.629 -6.697 9.361 1.00 0.00 H new ATOM 193 N THR A 13 14.879 -7.152 12.325 1.00 0.00 N ATOM 194 CA THR A 13 14.680 -8.335 13.179 1.00 0.00 C ATOM 195 C THR A 13 13.512 -7.815 13.974 1.00 0.00 C ATOM 196 O THR A 13 13.458 -6.621 14.165 1.00 0.00 O ATOM 197 CB THR A 13 16.031 -8.511 13.882 1.00 0.00 C ATOM 198 OG1 THR A 13 16.293 -7.292 14.571 1.00 0.00 O ATOM 199 CG2 THR A 13 17.096 -8.544 12.746 1.00 0.00 C ATOM 0 H THR A 13 14.827 -6.263 12.823 1.00 0.00 H new ATOM 0 HA THR A 13 14.449 -9.326 12.789 1.00 0.00 H new ATOM 0 HB THR A 13 16.043 -9.386 14.531 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.809 -6.693 13.992 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.088 -8.668 13.181 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.887 -9.377 12.075 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.060 -7.610 12.186 1.00 0.00 H new ATOM 207 N ALA A 14 12.614 -8.648 14.419 1.00 0.00 N ATOM 208 CA ALA A 14 11.425 -8.169 15.203 1.00 0.00 C ATOM 209 C ALA A 14 11.717 -6.967 16.081 1.00 0.00 C ATOM 210 O ALA A 14 10.883 -6.115 16.297 1.00 0.00 O ATOM 211 CB ALA A 14 10.903 -9.326 16.075 1.00 0.00 C ATOM 0 H ALA A 14 12.648 -9.657 14.274 1.00 0.00 H new ATOM 0 HA ALA A 14 10.676 -7.847 14.479 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.040 -8.989 16.648 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.611 -10.160 15.437 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.688 -9.650 16.758 1.00 0.00 H new ATOM 217 N PHE A 15 12.925 -6.931 16.549 1.00 0.00 N ATOM 218 CA PHE A 15 13.323 -5.799 17.418 1.00 0.00 C ATOM 219 C PHE A 15 13.420 -4.538 16.545 1.00 0.00 C ATOM 220 O PHE A 15 12.786 -3.545 16.806 1.00 0.00 O ATOM 221 CB PHE A 15 14.685 -6.150 18.068 1.00 0.00 C ATOM 222 CG PHE A 15 15.117 -5.042 19.041 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.776 -3.914 18.583 1.00 0.00 C ATOM 224 CD2 PHE A 15 14.845 -5.158 20.392 1.00 0.00 C ATOM 225 CE1 PHE A 15 16.160 -2.923 19.461 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.231 -4.167 21.268 1.00 0.00 C ATOM 227 CZ PHE A 15 15.887 -3.048 20.805 1.00 0.00 C ATOM 0 H PHE A 15 13.648 -7.628 16.371 1.00 0.00 H new ATOM 0 HA PHE A 15 12.597 -5.616 18.210 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.608 -7.099 18.599 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.442 -6.278 17.294 1.00 0.00 H new ATOM 0 HD1 PHE A 15 15.991 -3.810 17.530 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.327 -6.030 20.762 1.00 0.00 H new ATOM 0 HE1 PHE A 15 16.676 -2.048 19.094 1.00 0.00 H new ATOM 0 HE2 PHE A 15 15.018 -4.268 22.322 1.00 0.00 H new ATOM 0 HZ PHE A 15 16.186 -2.271 21.493 1.00 0.00 H new ATOM 237 N GLN A 16 14.184 -4.599 15.495 1.00 0.00 N ATOM 238 CA GLN A 16 14.347 -3.399 14.596 1.00 0.00 C ATOM 239 C GLN A 16 13.125 -3.165 13.701 1.00 0.00 C ATOM 240 O GLN A 16 12.840 -2.069 13.265 1.00 0.00 O ATOM 241 CB GLN A 16 15.601 -3.634 13.740 1.00 0.00 C ATOM 242 CG GLN A 16 16.777 -3.966 14.677 1.00 0.00 C ATOM 243 CD GLN A 16 18.000 -4.389 13.871 1.00 0.00 C ATOM 244 OE1 GLN A 16 17.971 -5.549 13.293 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 18.984 -3.688 13.764 1.00 0.00 N flip ATOM 0 H GLN A 16 14.709 -5.425 15.209 1.00 0.00 H new ATOM 0 HA GLN A 16 14.447 -2.503 15.209 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.433 -4.451 13.039 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.827 -2.747 13.148 1.00 0.00 H new ATOM 0 HG2 GLN A 16 17.020 -3.096 15.288 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.490 -4.765 15.360 1.00 0.00 H new ATOM 0 HE21 GLN A 16 19.011 -2.775 14.217 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.784 -4.012 13.221 1.00 0.00 H new ATOM 254 N CYS A 17 12.449 -4.247 13.487 1.00 0.00 N ATOM 255 CA CYS A 17 11.229 -4.347 12.654 1.00 0.00 C ATOM 256 C CYS A 17 10.075 -3.697 13.424 1.00 0.00 C ATOM 257 O CYS A 17 9.324 -2.935 12.851 1.00 0.00 O ATOM 258 CB CYS A 17 11.120 -5.863 12.420 1.00 0.00 C ATOM 259 SG CYS A 17 9.983 -6.715 11.301 1.00 0.00 S ATOM 0 H CYS A 17 12.720 -5.142 13.893 1.00 0.00 H new ATOM 0 HA CYS A 17 11.229 -3.828 11.695 1.00 0.00 H new ATOM 0 HB2 CYS A 17 12.117 -6.181 12.115 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.935 -6.294 13.404 1.00 0.00 H new ATOM 264 N LYS A 18 9.938 -3.987 14.694 1.00 0.00 N ATOM 265 CA LYS A 18 8.820 -3.368 15.457 1.00 0.00 C ATOM 266 C LYS A 18 9.243 -2.113 16.210 1.00 0.00 C ATOM 267 O LYS A 18 8.427 -1.259 16.492 1.00 0.00 O ATOM 268 CB LYS A 18 8.273 -4.413 16.445 1.00 0.00 C ATOM 269 CG LYS A 18 7.322 -5.423 15.739 1.00 0.00 C ATOM 270 CD LYS A 18 8.073 -6.320 14.731 1.00 0.00 C ATOM 271 CE LYS A 18 7.084 -7.275 14.047 1.00 0.00 C ATOM 272 NZ LYS A 18 6.001 -6.490 13.379 1.00 0.00 N ATOM 0 H LYS A 18 10.542 -4.615 15.225 1.00 0.00 H new ATOM 0 HA LYS A 18 8.053 -3.059 14.747 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.103 -4.952 16.903 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.738 -3.909 17.250 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.837 -6.048 16.489 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.534 -4.877 15.221 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.573 -5.704 13.984 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.847 -6.890 15.244 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.606 -7.889 13.313 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.653 -7.954 14.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.564 -7.067 12.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.279 -6.228 14.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.405 -5.629 12.959 1.00 0.00 H new ATOM 286 N HIS A 19 10.498 -2.012 16.555 1.00 0.00 N ATOM 287 CA HIS A 19 10.968 -0.818 17.284 1.00 0.00 C ATOM 288 C HIS A 19 11.464 0.297 16.373 1.00 0.00 C ATOM 289 O HIS A 19 11.231 1.445 16.699 1.00 0.00 O ATOM 290 CB HIS A 19 12.080 -1.249 18.219 1.00 0.00 C ATOM 291 CG HIS A 19 11.652 -2.352 19.107 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.510 -2.902 19.015 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.303 -3.000 20.132 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.444 -3.815 19.899 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.523 -3.933 20.629 1.00 0.00 N ATOM 0 H HIS A 19 11.214 -2.711 16.359 1.00 0.00 H new ATOM 0 HA HIS A 19 10.119 -0.404 17.828 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.944 -1.566 17.635 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.398 -0.399 18.822 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.302 -2.776 20.475 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.573 -4.438 20.035 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.711 -4.584 21.391 1.00 0.00 H new ATOM 303 N SER A 20 12.115 0.016 15.268 1.00 0.00 N ATOM 304 CA SER A 20 12.577 1.154 14.432 1.00 0.00 C ATOM 305 C SER A 20 11.631 1.446 13.276 1.00 0.00 C ATOM 306 O SER A 20 11.659 0.827 12.233 1.00 0.00 O ATOM 307 CB SER A 20 13.954 0.808 13.941 1.00 0.00 C ATOM 308 OG SER A 20 14.728 0.800 15.133 1.00 0.00 O ATOM 0 H SER A 20 12.337 -0.918 14.923 1.00 0.00 H new ATOM 0 HA SER A 20 12.595 2.067 15.027 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.972 -0.161 13.442 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.323 1.543 13.225 1.00 0.00 H new ATOM 0 HG SER A 20 15.658 0.579 14.918 1.00 0.00 H new ATOM 314 N MET A 21 10.806 2.423 13.506 1.00 0.00 N ATOM 315 CA MET A 21 9.795 2.864 12.501 1.00 0.00 C ATOM 316 C MET A 21 10.373 2.980 11.097 1.00 0.00 C ATOM 317 O MET A 21 9.738 2.540 10.168 1.00 0.00 O ATOM 318 CB MET A 21 9.216 4.244 12.944 1.00 0.00 C ATOM 319 CG MET A 21 8.656 4.205 14.382 1.00 0.00 C ATOM 320 SD MET A 21 7.360 2.999 14.767 1.00 0.00 S ATOM 321 CE MET A 21 8.412 1.554 15.062 1.00 0.00 C ATOM 0 H MET A 21 10.787 2.954 14.377 1.00 0.00 H new ATOM 0 HA MET A 21 9.013 2.106 12.461 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.997 5.002 12.880 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.425 4.543 12.256 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.491 4.023 15.059 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.267 5.196 14.614 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.950 0.915 15.814 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.531 0.995 14.134 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.390 1.882 15.416 1.00 0.00 H new ATOM 331 N LYS A 22 11.536 3.548 10.947 1.00 0.00 N ATOM 332 CA LYS A 22 12.073 3.644 9.548 1.00 0.00 C ATOM 333 C LYS A 22 12.473 2.282 8.996 1.00 0.00 C ATOM 334 O LYS A 22 12.532 2.090 7.791 1.00 0.00 O ATOM 335 CB LYS A 22 13.304 4.597 9.505 1.00 0.00 C ATOM 336 CG LYS A 22 12.824 6.067 9.564 1.00 0.00 C ATOM 337 CD LYS A 22 14.037 7.012 9.337 1.00 0.00 C ATOM 338 CE LYS A 22 13.548 8.462 9.121 1.00 0.00 C ATOM 339 NZ LYS A 22 12.808 8.964 10.317 1.00 0.00 N ATOM 0 H LYS A 22 12.120 3.935 11.688 1.00 0.00 H new ATOM 0 HA LYS A 22 11.273 4.043 8.925 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.969 4.387 10.343 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.877 4.427 8.593 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.063 6.244 8.804 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.364 6.273 10.530 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.706 6.970 10.196 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.609 6.680 8.471 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.401 9.110 8.919 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.901 8.504 8.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.624 9.982 10.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.905 8.456 10.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.379 8.804 11.171 1.00 0.00 H new ATOM 353 N TYR A 23 12.734 1.357 9.876 1.00 0.00 N ATOM 354 CA TYR A 23 13.118 0.028 9.371 1.00 0.00 C ATOM 355 C TYR A 23 11.848 -0.627 8.873 1.00 0.00 C ATOM 356 O TYR A 23 11.870 -1.191 7.797 1.00 0.00 O ATOM 357 CB TYR A 23 13.823 -0.745 10.528 1.00 0.00 C ATOM 358 CG TYR A 23 15.332 -0.445 10.319 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.926 -0.764 9.111 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.115 0.166 11.280 1.00 0.00 C ATOM 361 CE1 TYR A 23 17.248 -0.476 8.871 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.444 0.452 11.034 1.00 0.00 C ATOM 363 CZ TYR A 23 18.017 0.133 9.826 1.00 0.00 C ATOM 364 OH TYR A 23 19.340 0.430 9.579 1.00 0.00 O ATOM 0 H TYR A 23 12.698 1.464 10.890 1.00 0.00 H new ATOM 0 HA TYR A 23 13.827 0.056 8.544 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.480 -0.402 11.504 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.618 -1.814 10.476 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.340 -1.248 8.343 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.682 0.423 12.236 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.686 -0.733 7.918 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.038 0.931 11.798 1.00 0.00 H new ATOM 0 HH TYR A 23 19.731 0.861 10.367 1.00 0.00 H new ATOM 374 N ARG A 24 10.763 -0.550 9.600 1.00 0.00 N ATOM 375 CA ARG A 24 9.522 -1.208 9.071 1.00 0.00 C ATOM 376 C ARG A 24 8.779 -0.303 8.037 1.00 0.00 C ATOM 377 O ARG A 24 8.330 -0.740 7.001 1.00 0.00 O ATOM 378 CB ARG A 24 8.635 -1.544 10.334 1.00 0.00 C ATOM 379 CG ARG A 24 7.125 -1.882 10.135 1.00 0.00 C ATOM 380 CD ARG A 24 6.295 -0.666 9.696 1.00 0.00 C ATOM 381 NE ARG A 24 5.275 -0.482 10.766 1.00 0.00 N ATOM 382 CZ ARG A 24 4.218 0.259 10.628 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.711 0.426 9.441 1.00 0.00 N ATOM 384 NH2 ARG A 24 3.738 0.784 11.715 1.00 0.00 N ATOM 0 H ARG A 24 10.677 -0.081 10.502 1.00 0.00 H new ATOM 0 HA ARG A 24 9.759 -2.117 8.518 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.096 -2.390 10.843 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.694 -0.693 11.012 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.029 -2.670 9.388 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.720 -2.275 11.067 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.920 0.221 9.592 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.824 -0.839 8.729 1.00 0.00 H new ATOM 0 HE ARG A 24 5.414 -0.964 11.654 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.144 -0.023 8.634 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.881 1.006 9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.191 0.604 12.611 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.909 1.376 11.672 1.00 0.00 H new ATOM 398 N LEU A 25 8.668 0.971 8.284 1.00 0.00 N ATOM 399 CA LEU A 25 7.959 1.896 7.366 1.00 0.00 C ATOM 400 C LEU A 25 8.765 2.301 6.149 1.00 0.00 C ATOM 401 O LEU A 25 8.269 3.048 5.323 1.00 0.00 O ATOM 402 CB LEU A 25 7.638 3.142 8.146 1.00 0.00 C ATOM 403 CG LEU A 25 6.638 2.993 9.318 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.697 4.284 10.151 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.207 2.879 8.768 1.00 0.00 C ATOM 0 H LEU A 25 9.054 1.421 9.114 1.00 0.00 H new ATOM 0 HA LEU A 25 7.077 1.373 6.996 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.570 3.544 8.544 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.241 3.884 7.453 1.00 0.00 H new ATOM 0 HG LEU A 25 6.890 2.110 9.905 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.001 4.210 10.987 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.708 4.425 10.532 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.423 5.134 9.525 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.506 2.774 9.596 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.964 3.776 8.198 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.135 2.006 8.119 1.00 0.00 H new ATOM 417 N SER A 26 9.972 1.837 6.041 1.00 0.00 N ATOM 418 CA SER A 26 10.772 2.236 4.844 1.00 0.00 C ATOM 419 C SER A 26 11.766 1.189 4.360 1.00 0.00 C ATOM 420 O SER A 26 11.570 0.590 3.321 1.00 0.00 O ATOM 421 CB SER A 26 11.549 3.538 5.164 1.00 0.00 C ATOM 422 OG SER A 26 10.594 4.477 5.643 1.00 0.00 O ATOM 0 H SER A 26 10.435 1.216 6.705 1.00 0.00 H new ATOM 0 HA SER A 26 10.050 2.370 4.039 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.320 3.354 5.912 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.052 3.917 4.274 1.00 0.00 H new ATOM 0 HG SER A 26 11.044 5.320 5.860 1.00 0.00 H new ATOM 428 N PHE A 27 12.802 0.976 5.122 1.00 0.00 N ATOM 429 CA PHE A 27 13.831 -0.019 4.707 1.00 0.00 C ATOM 430 C PHE A 27 13.304 -1.393 4.377 1.00 0.00 C ATOM 431 O PHE A 27 13.718 -1.935 3.377 1.00 0.00 O ATOM 432 CB PHE A 27 14.870 -0.208 5.793 1.00 0.00 C ATOM 433 CG PHE A 27 15.758 1.047 5.960 1.00 0.00 C ATOM 434 CD1 PHE A 27 16.735 1.321 5.021 1.00 0.00 C ATOM 435 CD2 PHE A 27 15.616 1.913 7.030 1.00 0.00 C ATOM 436 CE1 PHE A 27 17.548 2.430 5.145 1.00 0.00 C ATOM 437 CE2 PHE A 27 16.427 3.023 7.157 1.00 0.00 C ATOM 438 CZ PHE A 27 17.397 3.284 6.214 1.00 0.00 C ATOM 0 H PHE A 27 12.981 1.445 6.010 1.00 0.00 H new ATOM 0 HA PHE A 27 14.246 0.413 3.796 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.373 -0.430 6.737 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.496 -1.067 5.552 1.00 0.00 H new ATOM 0 HD1 PHE A 27 16.864 0.658 4.178 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.860 1.718 7.776 1.00 0.00 H new ATOM 0 HE1 PHE A 27 18.305 2.628 4.401 1.00 0.00 H new ATOM 0 HE2 PHE A 27 16.301 3.689 7.998 1.00 0.00 H new ATOM 0 HZ PHE A 27 18.033 4.151 6.313 1.00 0.00 H new ATOM 448 N CYS A 28 12.437 -1.888 5.217 1.00 0.00 N ATOM 449 CA CYS A 28 11.817 -3.222 5.065 1.00 0.00 C ATOM 450 C CYS A 28 10.387 -3.291 4.572 1.00 0.00 C ATOM 451 O CYS A 28 9.725 -4.260 4.914 1.00 0.00 O ATOM 452 CB CYS A 28 11.934 -3.841 6.412 1.00 0.00 C ATOM 453 SG CYS A 28 13.562 -3.687 7.201 1.00 0.00 S ATOM 0 H CYS A 28 12.121 -1.386 6.047 1.00 0.00 H new ATOM 0 HA CYS A 28 12.342 -3.740 4.262 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.188 -3.390 7.066 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.688 -4.900 6.329 1.00 0.00 H new ATOM 458 N ARG A 29 9.883 -2.362 3.804 1.00 0.00 N ATOM 459 CA ARG A 29 8.462 -2.514 3.358 1.00 0.00 C ATOM 460 C ARG A 29 8.191 -3.802 2.539 1.00 0.00 C ATOM 461 O ARG A 29 7.145 -3.969 1.947 1.00 0.00 O ATOM 462 CB ARG A 29 8.112 -1.289 2.551 1.00 0.00 C ATOM 463 CG ARG A 29 8.207 -0.055 3.457 1.00 0.00 C ATOM 464 CD ARG A 29 7.363 1.032 2.833 1.00 0.00 C ATOM 465 NE ARG A 29 5.936 0.577 2.920 1.00 0.00 N ATOM 466 CZ ARG A 29 4.953 1.422 3.015 1.00 0.00 C ATOM 467 NH1 ARG A 29 5.093 2.470 3.764 1.00 0.00 N ATOM 468 NH2 ARG A 29 3.868 1.163 2.351 1.00 0.00 N ATOM 0 H ARG A 29 10.372 -1.530 3.474 1.00 0.00 H new ATOM 0 HA ARG A 29 7.834 -2.610 4.244 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.791 -1.188 1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.105 -1.381 2.143 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.851 -0.288 4.461 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.243 0.271 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.500 1.977 3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.653 1.199 1.796 1.00 0.00 H new ATOM 0 HE ARG A 29 5.732 -0.422 2.904 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.966 2.623 4.269 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.330 3.142 3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.809 0.320 1.780 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.075 1.803 2.400 1.00 0.00 H new ATOM 482 N LYS A 30 9.155 -4.683 2.529 1.00 0.00 N ATOM 483 CA LYS A 30 9.062 -5.969 1.803 1.00 0.00 C ATOM 484 C LYS A 30 8.279 -6.930 2.677 1.00 0.00 C ATOM 485 O LYS A 30 7.610 -7.792 2.148 1.00 0.00 O ATOM 486 CB LYS A 30 10.496 -6.498 1.530 1.00 0.00 C ATOM 487 CG LYS A 30 11.396 -6.595 2.814 1.00 0.00 C ATOM 488 CD LYS A 30 11.219 -7.870 3.617 1.00 0.00 C ATOM 489 CE LYS A 30 11.749 -9.091 2.866 1.00 0.00 C ATOM 490 NZ LYS A 30 11.517 -10.288 3.723 1.00 0.00 N ATOM 0 H LYS A 30 10.040 -4.550 3.019 1.00 0.00 H new ATOM 0 HA LYS A 30 8.556 -5.856 0.844 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.427 -7.485 1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.982 -5.844 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.441 -6.512 2.516 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.179 -5.743 3.458 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.740 -7.775 4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.163 -8.013 3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.239 -9.202 1.909 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.811 -8.976 2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.869 -11.137 3.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.021 -10.172 4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.499 -10.391 3.907 1.00 0.00 H new ATOM 504 N THR A 31 8.377 -6.771 3.978 1.00 0.00 N ATOM 505 CA THR A 31 7.599 -7.719 4.867 1.00 0.00 C ATOM 506 C THR A 31 7.660 -7.182 6.272 1.00 0.00 C ATOM 507 O THR A 31 6.668 -6.857 6.890 1.00 0.00 O ATOM 508 CB THR A 31 8.178 -9.178 4.918 1.00 0.00 C ATOM 509 OG1 THR A 31 8.114 -9.821 3.653 1.00 0.00 O ATOM 510 CG2 THR A 31 7.337 -10.133 5.769 1.00 0.00 C ATOM 0 H THR A 31 8.934 -6.061 4.454 1.00 0.00 H new ATOM 0 HA THR A 31 6.592 -7.777 4.454 1.00 0.00 H new ATOM 0 HB THR A 31 9.186 -9.024 5.302 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.609 -9.261 3.027 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.792 -11.123 5.762 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.290 -9.762 6.793 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.329 -10.194 5.359 1.00 0.00 H new ATOM 518 N CYS A 32 8.874 -7.080 6.732 1.00 0.00 N ATOM 519 CA CYS A 32 9.113 -6.566 8.121 1.00 0.00 C ATOM 520 C CYS A 32 8.473 -5.229 8.319 1.00 0.00 C ATOM 521 O CYS A 32 8.079 -4.798 9.385 1.00 0.00 O ATOM 522 CB CYS A 32 10.551 -6.368 8.357 1.00 0.00 C ATOM 523 SG CYS A 32 11.129 -7.364 9.754 1.00 0.00 S ATOM 0 H CYS A 32 9.715 -7.329 6.212 1.00 0.00 H new ATOM 0 HA CYS A 32 8.692 -7.305 8.803 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.110 -6.636 7.460 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.748 -5.314 8.552 1.00 0.00 H new ATOM 528 N GLY A 33 8.453 -4.631 7.178 1.00 0.00 N ATOM 529 CA GLY A 33 7.897 -3.308 7.066 1.00 0.00 C ATOM 530 C GLY A 33 6.442 -3.253 6.737 1.00 0.00 C ATOM 531 O GLY A 33 5.654 -2.682 7.465 1.00 0.00 O ATOM 0 H GLY A 33 8.811 -5.026 6.308 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.060 -2.782 8.007 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.447 -2.764 6.298 1.00 0.00 H new