USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 219 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 Single : A 8 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.103) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 110:sc= -0.936! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0102 X(o=-0.01,f=0) USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 -9.313 6.766 -3.307 1.00 0.00 N ATOM 17 CA CYS A 2 -7.993 6.297 -2.797 1.00 0.00 C ATOM 18 C CYS A 2 -8.189 5.103 -1.854 1.00 0.00 C ATOM 19 O CYS A 2 -9.297 4.755 -1.496 1.00 0.00 O ATOM 20 CB CYS A 2 -7.390 7.532 -2.095 1.00 0.00 C ATOM 21 SG CYS A 2 -7.399 7.359 -0.287 1.00 0.00 S ATOM 0 HA CYS A 2 -7.324 5.936 -3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.367 7.681 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.954 8.421 -2.377 1.00 0.00 H new ATOM 26 N VAL A 3 -7.119 4.475 -1.449 1.00 0.00 N ATOM 27 CA VAL A 3 -7.241 3.306 -0.534 1.00 0.00 C ATOM 28 C VAL A 3 -6.433 3.554 0.744 1.00 0.00 C ATOM 29 O VAL A 3 -5.703 4.520 0.848 1.00 0.00 O ATOM 30 CB VAL A 3 -6.665 2.129 -1.320 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.050 0.818 -0.634 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.226 2.143 -2.745 1.00 0.00 C ATOM 0 H VAL A 3 -6.165 4.722 -1.713 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.270 3.122 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.579 2.214 -1.356 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.639 -0.021 -1.195 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.650 0.807 0.380 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.136 0.732 -0.597 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.815 1.304 -3.306 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.312 2.059 -2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.950 3.077 -3.235 1.00 0.00 H new ATOM 42 N ARG A 4 -6.561 2.691 1.716 1.00 0.00 N ATOM 43 CA ARG A 4 -5.805 2.887 2.987 1.00 0.00 C ATOM 44 C ARG A 4 -4.739 1.797 3.161 1.00 0.00 C ATOM 45 O ARG A 4 -4.448 1.044 2.253 1.00 0.00 O ATOM 46 CB ARG A 4 -6.856 2.790 4.093 1.00 0.00 C ATOM 47 CG ARG A 4 -7.361 1.348 4.195 1.00 0.00 C ATOM 48 CD ARG A 4 -7.050 0.799 5.589 1.00 0.00 C ATOM 49 NE ARG A 4 -8.316 0.957 6.356 1.00 0.00 N ATOM 50 CZ ARG A 4 -8.692 0.029 7.193 1.00 0.00 C ATOM 51 NH1 ARG A 4 -8.850 -1.197 6.780 1.00 0.00 N ATOM 52 NH2 ARG A 4 -8.908 0.330 8.444 1.00 0.00 N ATOM 0 H ARG A 4 -7.154 1.862 1.685 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.278 3.841 3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.427 3.104 5.045 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.687 3.463 3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.434 1.313 4.009 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.885 0.730 3.434 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.744 -0.246 5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.234 1.349 6.057 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.890 1.791 6.227 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.680 -1.432 5.802 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.144 -1.922 7.435 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.783 1.290 8.767 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.202 -0.394 9.099 1.00 0.00 H new ATOM 66 N PHE A 5 -4.156 1.721 4.327 1.00 0.00 N ATOM 67 CA PHE A 5 -3.098 0.701 4.583 1.00 0.00 C ATOM 68 C PHE A 5 -3.512 -0.676 4.052 1.00 0.00 C ATOM 69 O PHE A 5 -4.594 -1.161 4.323 1.00 0.00 O ATOM 70 CB PHE A 5 -2.955 0.661 6.106 1.00 0.00 C ATOM 71 CG PHE A 5 -1.500 0.491 6.471 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.676 -0.326 5.690 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.975 1.152 7.590 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.675 -0.482 6.025 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.375 0.993 7.925 1.00 0.00 C ATOM 76 CZ PHE A 5 1.201 0.176 7.140 1.00 0.00 C ATOM 0 H PHE A 5 -4.369 2.327 5.120 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.165 0.955 4.080 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.345 1.580 6.543 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.542 -0.161 6.516 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.081 -0.836 4.829 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.611 1.783 8.193 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.311 -1.112 5.421 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.780 1.500 8.788 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.243 0.055 7.397 1.00 0.00 H new ATOM 86 N TRP A 6 -2.646 -1.315 3.310 1.00 0.00 N ATOM 87 CA TRP A 6 -2.965 -2.668 2.767 1.00 0.00 C ATOM 88 C TRP A 6 -4.212 -2.619 1.894 1.00 0.00 C ATOM 89 O TRP A 6 -5.316 -2.871 2.332 1.00 0.00 O ATOM 90 CB TRP A 6 -3.193 -3.548 3.996 1.00 0.00 C ATOM 91 CG TRP A 6 -2.054 -3.373 4.950 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.131 -2.752 6.148 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.671 -3.810 4.803 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.883 -2.781 6.749 1.00 0.00 N ATOM 95 CE2 TRP A 6 0.048 -3.423 5.958 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.020 -4.500 3.791 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.407 -3.708 6.103 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.388 -4.790 3.934 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.079 -4.395 5.087 1.00 0.00 C ATOM 0 H TRP A 6 -1.726 -0.955 3.055 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.164 -3.053 2.136 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.132 -3.280 4.480 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.275 -4.593 3.698 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.020 -2.306 6.568 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.678 -2.378 7.663 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.504 -4.809 2.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.935 -3.400 6.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.909 -5.320 3.151 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.130 -4.621 5.191 1.00 0.00 H new ATOM 110 N GLY A 7 -4.024 -2.306 0.648 1.00 0.00 N ATOM 111 CA GLY A 7 -5.160 -2.243 -0.301 1.00 0.00 C ATOM 112 C GLY A 7 -4.639 -2.581 -1.696 1.00 0.00 C ATOM 113 O GLY A 7 -3.736 -1.940 -2.196 1.00 0.00 O ATOM 0 H GLY A 7 -3.115 -2.087 0.241 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.940 -2.945 -0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.607 -1.249 -0.293 1.00 0.00 H new ATOM 117 N LYS A 8 -5.186 -3.593 -2.313 1.00 0.00 N ATOM 118 CA LYS A 8 -4.716 -3.993 -3.672 1.00 0.00 C ATOM 119 C LYS A 8 -4.374 -2.750 -4.492 1.00 0.00 C ATOM 120 O LYS A 8 -5.186 -1.866 -4.672 1.00 0.00 O ATOM 121 CB LYS A 8 -5.896 -4.741 -4.296 1.00 0.00 C ATOM 122 CG LYS A 8 -5.530 -5.174 -5.718 1.00 0.00 C ATOM 123 CD LYS A 8 -4.966 -6.595 -5.689 1.00 0.00 C ATOM 124 CE LYS A 8 -3.866 -6.728 -6.745 1.00 0.00 C ATOM 125 NZ LYS A 8 -4.580 -6.693 -8.051 1.00 0.00 N ATOM 0 H LYS A 8 -5.942 -4.163 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.818 -4.610 -3.637 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.148 -5.613 -3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.778 -4.100 -4.315 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.410 -5.134 -6.360 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.796 -4.488 -6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.565 -6.819 -4.700 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.760 -7.317 -5.882 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.144 -5.915 -6.668 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.312 -7.659 -6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.950 -7.045 -8.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.427 -7.294 -8.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.862 -5.715 -8.266 1.00 0.00 H new ATOM 139 N CYS A 9 -3.160 -2.667 -4.962 1.00 0.00 N ATOM 140 CA CYS A 9 -2.742 -1.470 -5.739 1.00 0.00 C ATOM 141 C CYS A 9 -1.745 -1.872 -6.833 1.00 0.00 C ATOM 142 O CYS A 9 -1.050 -2.863 -6.722 1.00 0.00 O ATOM 143 CB CYS A 9 -2.084 -0.565 -4.686 1.00 0.00 C ATOM 144 SG CYS A 9 -0.884 0.553 -5.460 1.00 0.00 S ATOM 0 H CYS A 9 -2.439 -3.379 -4.840 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.567 -0.975 -6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.848 0.015 -4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.586 -1.177 -3.934 1.00 0.00 H new ATOM 202 N ASP A 14 -3.205 3.979 -7.139 1.00 0.00 N ATOM 203 CA ASP A 14 -4.541 3.425 -6.779 1.00 0.00 C ATOM 204 C ASP A 14 -4.892 3.790 -5.332 1.00 0.00 C ATOM 205 O ASP A 14 -5.945 4.328 -5.057 1.00 0.00 O ATOM 206 CB ASP A 14 -4.396 1.912 -6.933 1.00 0.00 C ATOM 207 CG ASP A 14 -5.607 1.355 -7.683 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.689 1.577 -8.880 1.00 0.00 O ATOM 209 OD2 ASP A 14 -6.432 0.719 -7.050 1.00 0.00 O ATOM 0 HA ASP A 14 -5.338 3.823 -7.408 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.480 1.678 -7.475 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.315 1.442 -5.953 1.00 0.00 H new ATOM 215 N CYS A 15 -4.012 3.507 -4.411 1.00 0.00 N ATOM 216 CA CYS A 15 -4.291 3.840 -2.985 1.00 0.00 C ATOM 217 C CYS A 15 -4.163 5.349 -2.763 1.00 0.00 C ATOM 218 O CYS A 15 -4.109 6.123 -3.698 1.00 0.00 O ATOM 219 CB CYS A 15 -3.221 3.095 -2.190 1.00 0.00 C ATOM 220 SG CYS A 15 -1.605 3.832 -2.528 1.00 0.00 S ATOM 0 H CYS A 15 -3.112 3.060 -4.584 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.299 3.555 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.441 3.147 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.217 2.040 -2.464 1.00 0.00 H new ATOM 225 N CYS A 16 -4.109 5.770 -1.529 1.00 0.00 N ATOM 226 CA CYS A 16 -3.982 7.228 -1.241 1.00 0.00 C ATOM 227 C CYS A 16 -2.529 7.685 -1.416 1.00 0.00 C ATOM 228 O CYS A 16 -1.611 6.902 -1.271 1.00 0.00 O ATOM 229 CB CYS A 16 -4.414 7.382 0.211 1.00 0.00 C ATOM 230 SG CYS A 16 -5.841 8.492 0.313 1.00 0.00 S ATOM 0 H CYS A 16 -4.147 5.167 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.587 7.833 -1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.669 6.408 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.590 7.778 0.805 1.00 0.00 H new ATOM 235 N PRO A 17 -2.366 8.953 -1.716 1.00 0.00 N ATOM 236 CA PRO A 17 -1.012 9.529 -1.906 1.00 0.00 C ATOM 237 C PRO A 17 -0.203 9.435 -0.615 1.00 0.00 C ATOM 238 O PRO A 17 0.983 9.697 -0.592 1.00 0.00 O ATOM 239 CB PRO A 17 -1.314 10.995 -2.240 1.00 0.00 C ATOM 240 CG PRO A 17 -2.841 11.199 -2.236 1.00 0.00 C ATOM 241 CD PRO A 17 -3.519 9.871 -1.884 1.00 0.00 C ATOM 0 HA PRO A 17 -0.426 9.018 -2.670 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.843 11.653 -1.510 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.901 11.253 -3.215 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.117 11.966 -1.513 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.177 11.546 -3.213 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.112 9.948 -0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.191 9.537 -2.674 1.00 0.00 H new ATOM 249 N HIS A 18 -0.836 9.084 0.467 1.00 0.00 N ATOM 250 CA HIS A 18 -0.108 8.998 1.758 1.00 0.00 C ATOM 251 C HIS A 18 0.432 7.582 1.975 1.00 0.00 C ATOM 252 O HIS A 18 0.793 7.204 3.071 1.00 0.00 O ATOM 253 CB HIS A 18 -1.154 9.347 2.806 1.00 0.00 C ATOM 254 CG HIS A 18 -0.727 10.595 3.522 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.508 10.632 4.889 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.468 11.864 3.064 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.135 11.886 5.205 1.00 0.00 C ATOM 258 NE2 HIS A 18 -0.095 12.678 4.130 1.00 0.00 N ATOM 0 H HIS A 18 -1.828 8.853 0.512 1.00 0.00 H new ATOM 0 HA HIS A 18 0.754 9.664 1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.125 9.497 2.334 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.267 8.526 3.514 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.542 12.182 2.034 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.103 12.212 6.207 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.155 13.666 4.097 1.00 0.00 H new ATOM 267 N LEU A 19 0.490 6.794 0.933 1.00 0.00 N ATOM 268 CA LEU A 19 1.008 5.404 1.079 1.00 0.00 C ATOM 269 C LEU A 19 1.875 5.029 -0.127 1.00 0.00 C ATOM 270 O LEU A 19 2.133 5.837 -0.997 1.00 0.00 O ATOM 271 CB LEU A 19 -0.240 4.523 1.131 1.00 0.00 C ATOM 272 CG LEU A 19 -1.111 4.941 2.316 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.337 5.703 1.806 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.569 3.695 3.078 1.00 0.00 C ATOM 0 H LEU A 19 0.201 7.053 -0.010 1.00 0.00 H new ATOM 0 HA LEU A 19 1.631 5.288 1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.803 4.616 0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.045 3.475 1.227 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.533 5.583 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.958 6.001 2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.014 6.591 1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.914 5.061 1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.190 3.993 3.923 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.146 3.053 2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.698 3.151 3.442 1.00 0.00 H new ATOM 286 N ALA A 20 2.318 3.805 -0.183 1.00 0.00 N ATOM 287 CA ALA A 20 3.161 3.359 -1.329 1.00 0.00 C ATOM 288 C ALA A 20 2.702 1.976 -1.788 1.00 0.00 C ATOM 289 O ALA A 20 2.235 1.179 -1.002 1.00 0.00 O ATOM 290 CB ALA A 20 4.586 3.296 -0.775 1.00 0.00 C ATOM 0 H ALA A 20 2.132 3.089 0.519 1.00 0.00 H new ATOM 0 HA ALA A 20 3.093 4.028 -2.187 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.268 2.974 -1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.882 4.283 -0.419 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.624 2.586 0.051 1.00 0.00 H new ATOM 296 N CYS A 21 2.820 1.682 -3.052 1.00 0.00 N ATOM 297 CA CYS A 21 2.373 0.351 -3.545 1.00 0.00 C ATOM 298 C CYS A 21 3.470 -0.698 -3.323 1.00 0.00 C ATOM 299 O CYS A 21 4.106 -1.153 -4.253 1.00 0.00 O ATOM 300 CB CYS A 21 2.110 0.561 -5.035 1.00 0.00 C ATOM 301 SG CYS A 21 0.800 -0.556 -5.589 1.00 0.00 S ATOM 0 H CYS A 21 3.205 2.304 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 21 1.489 -0.014 -3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.821 1.596 -5.220 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.022 0.378 -5.604 1.00 0.00 H new ATOM 306 N LYS A 22 3.689 -1.085 -2.095 1.00 0.00 N ATOM 307 CA LYS A 22 4.740 -2.106 -1.808 1.00 0.00 C ATOM 308 C LYS A 22 4.245 -3.075 -0.733 1.00 0.00 C ATOM 309 O LYS A 22 3.866 -2.672 0.349 1.00 0.00 O ATOM 310 CB LYS A 22 5.941 -1.316 -1.289 1.00 0.00 C ATOM 311 CG LYS A 22 6.135 -0.054 -2.132 1.00 0.00 C ATOM 312 CD LYS A 22 7.521 0.531 -1.858 1.00 0.00 C ATOM 313 CE LYS A 22 7.824 1.630 -2.877 1.00 0.00 C ATOM 314 NZ LYS A 22 8.776 2.542 -2.187 1.00 0.00 N ATOM 0 H LYS A 22 3.186 -0.739 -1.278 1.00 0.00 H new ATOM 0 HA LYS A 22 4.991 -2.695 -2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.786 -1.046 -0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.839 -1.933 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.031 -0.291 -3.191 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.365 0.679 -1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.562 0.937 -0.847 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.276 -0.253 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.262 1.216 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.916 2.156 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.032 3.324 -2.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.330 2.926 -1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.633 2.015 -1.925 1.00 0.00 H new ATOM 328 N SER A 23 4.239 -4.349 -1.013 1.00 0.00 N ATOM 329 CA SER A 23 3.760 -5.322 0.005 1.00 0.00 C ATOM 330 C SER A 23 4.632 -6.578 0.024 1.00 0.00 C ATOM 331 O SER A 23 5.329 -6.887 -0.924 1.00 0.00 O ATOM 332 CB SER A 23 2.339 -5.675 -0.414 1.00 0.00 C ATOM 333 OG SER A 23 2.107 -5.220 -1.743 1.00 0.00 O ATOM 0 H SER A 23 4.543 -4.755 -1.898 1.00 0.00 H new ATOM 0 HA SER A 23 3.803 -4.899 1.009 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.189 -6.753 -0.356 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.623 -5.217 0.268 1.00 0.00 H new ATOM 0 HG SER A 23 2.041 -5.990 -2.346 1.00 0.00 H new ATOM 339 N LYS A 24 4.583 -7.310 1.102 1.00 0.00 N ATOM 340 CA LYS A 24 5.385 -8.560 1.212 1.00 0.00 C ATOM 341 C LYS A 24 4.493 -9.683 1.736 1.00 0.00 C ATOM 342 O LYS A 24 4.870 -10.446 2.603 1.00 0.00 O ATOM 343 CB LYS A 24 6.492 -8.236 2.216 1.00 0.00 C ATOM 344 CG LYS A 24 5.896 -7.475 3.405 1.00 0.00 C ATOM 345 CD LYS A 24 6.964 -7.302 4.486 1.00 0.00 C ATOM 346 CE LYS A 24 6.300 -7.308 5.865 1.00 0.00 C ATOM 347 NZ LYS A 24 6.331 -5.888 6.312 1.00 0.00 N ATOM 0 H LYS A 24 4.015 -7.093 1.921 1.00 0.00 H new ATOM 0 HA LYS A 24 5.797 -8.886 0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.966 -9.155 2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.267 -7.637 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.530 -6.501 3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.041 -8.019 3.807 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.697 -8.106 4.420 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.502 -6.367 4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.278 -7.682 5.810 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.838 -7.953 6.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.893 -5.810 7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.317 -5.561 6.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.805 -5.299 5.635 1.00 0.00 H new ATOM 361 N TRP A 25 3.296 -9.773 1.222 1.00 0.00 N ATOM 362 CA TRP A 25 2.347 -10.825 1.681 1.00 0.00 C ATOM 363 C TRP A 25 0.940 -10.549 1.115 1.00 0.00 C ATOM 364 O TRP A 25 0.372 -11.403 0.467 1.00 0.00 O ATOM 365 CB TRP A 25 2.370 -10.755 3.214 1.00 0.00 C ATOM 366 CG TRP A 25 1.113 -11.348 3.771 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.321 -10.761 4.697 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.493 -12.628 3.452 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.744 -11.600 4.969 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.685 -12.762 4.227 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.832 -13.674 2.575 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.494 -13.895 4.135 1.00 0.00 C ATOM 373 CZ3 TRP A 25 0.018 -14.817 2.481 1.00 0.00 C ATOM 374 CH2 TRP A 25 -1.142 -14.925 3.259 1.00 0.00 C ATOM 0 H TRP A 25 2.933 -9.155 0.496 1.00 0.00 H new ATOM 0 HA TRP A 25 2.626 -11.820 1.335 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.237 -11.292 3.598 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.468 -9.719 3.538 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.492 -9.796 5.150 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.484 -11.386 5.638 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.723 -13.599 1.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.387 -13.975 4.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.288 -15.615 1.806 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.764 -15.804 3.182 1.00 0.00 H new ATOM 385 N PRO A 26 0.421 -9.358 1.351 1.00 0.00 N ATOM 386 CA PRO A 26 -0.920 -9.001 0.820 1.00 0.00 C ATOM 387 C PRO A 26 -0.957 -9.194 -0.700 1.00 0.00 C ATOM 388 O PRO A 26 -2.010 -9.247 -1.303 1.00 0.00 O ATOM 389 CB PRO A 26 -1.052 -7.523 1.197 1.00 0.00 C ATOM 390 CG PRO A 26 0.228 -7.088 1.932 1.00 0.00 C ATOM 391 CD PRO A 26 1.117 -8.317 2.147 1.00 0.00 C ATOM 0 HA PRO A 26 -1.730 -9.613 1.217 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.200 -6.916 0.304 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.924 -7.371 1.833 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.760 -6.335 1.350 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.023 -6.632 2.890 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.135 -8.149 1.794 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.186 -8.589 3.200 1.00 0.00 H new ATOM 399 N ARG A 27 0.190 -9.306 -1.312 1.00 0.00 N ATOM 400 CA ARG A 27 0.251 -9.511 -2.789 1.00 0.00 C ATOM 401 C ARG A 27 -0.282 -8.298 -3.557 1.00 0.00 C ATOM 402 O ARG A 27 -1.459 -8.188 -3.835 1.00 0.00 O ATOM 403 CB ARG A 27 -0.606 -10.750 -3.061 1.00 0.00 C ATOM 404 CG ARG A 27 0.306 -11.955 -3.284 1.00 0.00 C ATOM 405 CD ARG A 27 -0.502 -13.246 -3.148 1.00 0.00 C ATOM 406 NE ARG A 27 -1.010 -13.235 -1.747 1.00 0.00 N ATOM 407 CZ ARG A 27 -1.988 -14.029 -1.403 1.00 0.00 C ATOM 408 NH1 ARG A 27 -2.992 -14.216 -2.217 1.00 0.00 N ATOM 409 NH2 ARG A 27 -1.963 -14.631 -0.248 1.00 0.00 N ATOM 0 H ARG A 27 1.097 -9.264 -0.848 1.00 0.00 H new ATOM 0 HA ARG A 27 1.280 -9.641 -3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.274 -10.936 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.234 -10.587 -3.937 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.760 -11.901 -4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.120 -11.946 -2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.322 -13.276 -3.865 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.119 -14.122 -3.336 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.594 -12.608 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.011 -13.742 -3.120 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.757 -14.836 -1.950 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.179 -14.482 0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.727 -15.251 0.021 1.00 0.00 H new ATOM 423 N ASN A 28 0.597 -7.407 -3.930 1.00 0.00 N ATOM 424 CA ASN A 28 0.190 -6.207 -4.718 1.00 0.00 C ATOM 425 C ASN A 28 -0.808 -5.314 -3.968 1.00 0.00 C ATOM 426 O ASN A 28 -2.001 -5.398 -4.169 1.00 0.00 O ATOM 427 CB ASN A 28 -0.457 -6.780 -5.982 1.00 0.00 C ATOM 428 CG ASN A 28 0.574 -6.817 -7.112 1.00 0.00 C ATOM 429 OD1 ASN A 28 0.956 -7.879 -7.565 1.00 0.00 O ATOM 430 ND2 ASN A 28 1.041 -5.699 -7.591 1.00 0.00 N ATOM 0 H ASN A 28 1.594 -7.460 -3.719 1.00 0.00 H new ATOM 0 HA ASN A 28 1.048 -5.567 -4.923 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.834 -7.784 -5.787 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.311 -6.170 -6.275 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.727 -5.715 -8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.721 -4.808 -7.211 1.00 0.00 H new ATOM 437 N ILE A 29 -0.321 -4.426 -3.139 1.00 0.00 N ATOM 438 CA ILE A 29 -1.231 -3.487 -2.413 1.00 0.00 C ATOM 439 C ILE A 29 -0.475 -2.207 -2.083 1.00 0.00 C ATOM 440 O ILE A 29 0.627 -1.984 -2.544 1.00 0.00 O ATOM 441 CB ILE A 29 -1.658 -4.189 -1.134 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.460 -4.283 -0.190 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.166 -5.594 -1.464 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.378 -3.024 0.676 1.00 0.00 C ATOM 0 H ILE A 29 0.671 -4.310 -2.933 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.100 -3.224 -3.017 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.457 -3.624 -0.655 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.554 -5.165 0.444 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.459 -4.400 -0.765 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.472 -6.095 -0.546 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.018 -5.523 -2.140 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.370 -6.166 -1.942 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.478 -3.099 1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.263 -2.149 0.036 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.291 -2.926 1.263 1.00 0.00 H new ATOM 456 N CYS A 30 -1.060 -1.359 -1.291 1.00 0.00 N ATOM 457 CA CYS A 30 -0.376 -0.090 -0.937 1.00 0.00 C ATOM 458 C CYS A 30 -0.251 0.044 0.580 1.00 0.00 C ATOM 459 O CYS A 30 -1.230 0.214 1.282 1.00 0.00 O ATOM 460 CB CYS A 30 -1.278 0.998 -1.500 1.00 0.00 C ATOM 461 SG CYS A 30 -0.280 2.466 -1.858 1.00 0.00 S ATOM 0 H CYS A 30 -1.982 -1.489 -0.874 1.00 0.00 H new ATOM 0 HA CYS A 30 0.636 -0.036 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.770 0.647 -2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.064 1.242 -0.785 1.00 0.00 H new ATOM 466 N VAL A 31 0.944 -0.028 1.093 1.00 0.00 N ATOM 467 CA VAL A 31 1.127 0.100 2.568 1.00 0.00 C ATOM 468 C VAL A 31 1.496 1.535 2.936 1.00 0.00 C ATOM 469 O VAL A 31 2.334 2.150 2.311 1.00 0.00 O ATOM 470 CB VAL A 31 2.270 -0.845 2.929 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.869 -2.279 2.597 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.525 -0.462 2.140 1.00 0.00 C ATOM 0 H VAL A 31 1.801 -0.169 0.558 1.00 0.00 H new ATOM 0 HA VAL A 31 0.212 -0.148 3.107 1.00 0.00 H new ATOM 0 HB VAL A 31 2.481 -0.767 3.996 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.685 -2.954 2.855 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.980 -2.550 3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.655 -2.359 1.531 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.339 -1.139 2.400 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.320 -0.535 1.072 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.811 0.561 2.385 1.00 0.00 H new ATOM 482 N TRP A 32 0.882 2.067 3.952 1.00 0.00 N ATOM 483 CA TRP A 32 1.204 3.455 4.375 1.00 0.00 C ATOM 484 C TRP A 32 2.723 3.665 4.333 1.00 0.00 C ATOM 485 O TRP A 32 3.492 2.770 4.621 1.00 0.00 O ATOM 486 CB TRP A 32 0.647 3.537 5.803 1.00 0.00 C ATOM 487 CG TRP A 32 1.578 4.293 6.702 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.385 3.729 7.627 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.810 5.729 6.775 1.00 0.00 C ATOM 490 NE1 TRP A 32 3.098 4.726 8.268 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.779 5.977 7.776 1.00 0.00 C ATOM 492 CE3 TRP A 32 1.281 6.831 6.078 1.00 0.00 C ATOM 493 CZ2 TRP A 32 3.208 7.272 8.075 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.709 8.133 6.375 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.671 8.354 7.372 1.00 0.00 C ATOM 0 H TRP A 32 0.168 1.599 4.510 1.00 0.00 H new ATOM 0 HA TRP A 32 0.778 4.226 3.734 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.327 4.026 5.789 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.494 2.532 6.195 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.461 2.671 7.833 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.775 4.558 9.012 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.540 6.673 5.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.949 7.436 8.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.296 8.971 5.833 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.996 9.359 7.596 1.00 0.00 H new ATOM 506 N ASP A 33 3.161 4.841 3.973 1.00 0.00 N ATOM 507 CA ASP A 33 4.628 5.098 3.912 1.00 0.00 C ATOM 508 C ASP A 33 4.983 6.335 4.738 1.00 0.00 C ATOM 509 O ASP A 33 4.309 6.670 5.692 1.00 0.00 O ATOM 510 CB ASP A 33 4.925 5.336 2.431 1.00 0.00 C ATOM 511 CG ASP A 33 6.036 4.389 1.976 1.00 0.00 C ATOM 512 OD1 ASP A 33 7.010 4.873 1.422 1.00 0.00 O ATOM 513 OD2 ASP A 33 5.895 3.197 2.189 1.00 0.00 O ATOM 0 H ASP A 33 2.569 5.632 3.719 1.00 0.00 H new ATOM 0 HA ASP A 33 5.211 4.271 4.317 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.026 5.171 1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.227 6.371 2.271 1.00 0.00 H new