USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 161 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 THR OG1 : rot 180:sc= 0.156 USER MOD Set 1.2: A 19 CYS SG : rot 180:sc= -3.56! USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0181 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -119:sc= 0.949 (180deg=-3.2!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 62:sc= 1.27 USER MOD Single : A 22 SER OG : rot 44:sc= 0.543 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= -0.0095 (180deg=-0.167) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.217 2.252 -6.217 1.00 0.00 N ATOM 72 CA GLU A 7 -5.082 1.049 -7.026 1.00 0.00 C ATOM 73 C GLU A 7 -4.921 -0.177 -6.136 1.00 0.00 C ATOM 74 O GLU A 7 -4.866 -0.067 -4.909 1.00 0.00 O ATOM 75 CB GLU A 7 -3.878 1.163 -7.965 1.00 0.00 C ATOM 76 CG GLU A 7 -2.557 1.351 -7.237 1.00 0.00 C ATOM 77 CD GLU A 7 -1.355 1.130 -8.131 1.00 0.00 C ATOM 78 OE1 GLU A 7 -1.179 -0.001 -8.635 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.559 2.076 -8.318 1.00 0.00 O ATOM 0 HA GLU A 7 -5.988 0.940 -7.623 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.820 0.265 -8.580 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.033 2.003 -8.642 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.516 2.359 -6.824 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.510 0.659 -6.396 1.00 0.00 H new ATOM 86 N THR A 8 -4.841 -1.336 -6.765 1.00 0.00 N ATOM 87 CA THR A 8 -4.675 -2.593 -6.057 1.00 0.00 C ATOM 88 C THR A 8 -3.200 -2.979 -5.983 1.00 0.00 C ATOM 89 O THR A 8 -2.439 -2.720 -6.913 1.00 0.00 O ATOM 90 CB THR A 8 -5.467 -3.718 -6.746 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.221 -3.689 -8.159 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.958 -3.574 -6.483 1.00 0.00 C ATOM 0 H THR A 8 -4.889 -1.432 -7.779 1.00 0.00 H new ATOM 0 HA THR A 8 -5.059 -2.458 -5.046 1.00 0.00 H new ATOM 0 HB THR A 8 -5.135 -4.672 -6.335 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.726 -4.408 -8.594 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.495 -4.381 -6.981 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.144 -3.622 -5.410 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.305 -2.615 -6.869 1.00 0.00 H new ATOM 100 N CYS A 9 -2.799 -3.608 -4.887 1.00 0.00 N ATOM 101 CA CYS A 9 -1.420 -4.024 -4.720 1.00 0.00 C ATOM 102 C CYS A 9 -1.345 -5.271 -3.843 1.00 0.00 C ATOM 103 O CYS A 9 -1.450 -5.207 -2.622 1.00 0.00 O ATOM 104 CB CYS A 9 -0.580 -2.882 -4.127 1.00 0.00 C ATOM 105 SG CYS A 9 -1.077 -2.354 -2.452 1.00 0.00 S ATOM 0 H CYS A 9 -3.410 -3.839 -4.104 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.009 -4.271 -5.699 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.464 -3.195 -4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.638 -2.023 -4.795 1.00 0.00 H new ATOM 110 N PHE A 10 -1.184 -6.411 -4.487 1.00 0.00 N ATOM 111 CA PHE A 10 -1.107 -7.696 -3.801 1.00 0.00 C ATOM 112 C PHE A 10 0.273 -7.910 -3.167 1.00 0.00 C ATOM 113 O PHE A 10 0.895 -8.954 -3.363 1.00 0.00 O ATOM 114 CB PHE A 10 -1.411 -8.828 -4.785 1.00 0.00 C ATOM 115 CG PHE A 10 -2.832 -8.857 -5.286 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.349 -7.807 -6.033 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.652 -9.939 -5.007 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.651 -7.839 -6.491 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.956 -9.975 -5.462 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.457 -8.924 -6.204 1.00 0.00 C ATOM 0 H PHE A 10 -1.102 -6.477 -5.502 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.848 -7.698 -3.001 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.740 -8.740 -5.639 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.190 -9.780 -4.303 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.725 -6.955 -6.259 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.267 -10.764 -4.427 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.039 -7.016 -7.073 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.583 -10.825 -5.237 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.477 -8.950 -6.559 1.00 0.00 H new ATOM 130 N LYS A 11 0.739 -6.916 -2.414 1.00 0.00 N ATOM 131 CA LYS A 11 2.039 -6.974 -1.745 1.00 0.00 C ATOM 132 C LYS A 11 2.270 -5.690 -0.943 1.00 0.00 C ATOM 133 O LYS A 11 1.421 -5.293 -0.152 1.00 0.00 O ATOM 134 CB LYS A 11 3.173 -7.200 -2.767 1.00 0.00 C ATOM 135 CG LYS A 11 3.153 -6.246 -3.958 1.00 0.00 C ATOM 136 CD LYS A 11 4.169 -6.648 -5.020 1.00 0.00 C ATOM 137 CE LYS A 11 5.593 -6.621 -4.484 1.00 0.00 C ATOM 138 NZ LYS A 11 6.584 -7.036 -5.517 1.00 0.00 N ATOM 0 H LYS A 11 0.228 -6.049 -2.250 1.00 0.00 H new ATOM 0 HA LYS A 11 2.042 -7.819 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.130 -7.102 -2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.113 -8.224 -3.137 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.155 -6.232 -4.396 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.365 -5.233 -3.616 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.937 -7.649 -5.383 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.089 -5.973 -5.872 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.831 -5.616 -4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.669 -7.283 -3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.541 -7.004 -5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.373 -8.005 -5.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.530 -6.389 -6.330 1.00 0.00 H new ATOM 152 N PHE A 12 3.412 -5.047 -1.164 1.00 0.00 N ATOM 153 CA PHE A 12 3.765 -3.802 -0.488 1.00 0.00 C ATOM 154 C PHE A 12 4.330 -2.829 -1.516 1.00 0.00 C ATOM 155 O PHE A 12 5.517 -2.514 -1.509 1.00 0.00 O ATOM 156 CB PHE A 12 4.788 -4.042 0.632 1.00 0.00 C ATOM 157 CG PHE A 12 4.256 -4.835 1.796 1.00 0.00 C ATOM 158 CD1 PHE A 12 4.143 -6.215 1.725 1.00 0.00 C ATOM 159 CD2 PHE A 12 3.881 -4.196 2.967 1.00 0.00 C ATOM 160 CE1 PHE A 12 3.661 -6.941 2.798 1.00 0.00 C ATOM 161 CE2 PHE A 12 3.400 -4.918 4.043 1.00 0.00 C ATOM 162 CZ PHE A 12 3.289 -6.292 3.958 1.00 0.00 C ATOM 0 H PHE A 12 4.122 -5.375 -1.819 1.00 0.00 H new ATOM 0 HA PHE A 12 2.869 -3.385 -0.028 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.650 -4.563 0.216 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.144 -3.078 0.996 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.435 -6.729 0.821 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.966 -3.122 3.040 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.576 -8.015 2.729 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.111 -4.408 4.950 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.912 -6.857 4.797 1.00 0.00 H new ATOM 172 N LYS A 13 3.474 -2.394 -2.433 1.00 0.00 N ATOM 173 CA LYS A 13 3.888 -1.491 -3.501 1.00 0.00 C ATOM 174 C LYS A 13 3.760 -0.022 -3.108 1.00 0.00 C ATOM 175 O LYS A 13 4.672 0.771 -3.329 1.00 0.00 O ATOM 176 CB LYS A 13 3.060 -1.746 -4.766 1.00 0.00 C ATOM 177 CG LYS A 13 3.369 -0.778 -5.899 1.00 0.00 C ATOM 178 CD LYS A 13 2.268 -0.760 -6.948 1.00 0.00 C ATOM 179 CE LYS A 13 2.523 0.313 -7.996 1.00 0.00 C ATOM 180 NZ LYS A 13 1.385 0.458 -8.941 1.00 0.00 N ATOM 0 H LYS A 13 2.488 -2.652 -2.459 1.00 0.00 H new ATOM 0 HA LYS A 13 4.941 -1.697 -3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.240 -2.765 -5.110 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.001 -1.676 -4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.500 0.225 -5.493 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.312 -1.058 -6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.206 -1.735 -7.430 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.307 -0.581 -6.467 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.705 1.267 -7.500 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.427 0.066 -8.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.707 0.248 -9.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.628 -0.204 -8.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.023 1.432 -8.901 1.00 0.00 H new ATOM 194 N CYS A 14 2.613 0.341 -2.569 1.00 0.00 N ATOM 195 CA CYS A 14 2.358 1.724 -2.200 1.00 0.00 C ATOM 196 C CYS A 14 2.819 2.040 -0.783 1.00 0.00 C ATOM 197 O CYS A 14 2.556 1.291 0.159 1.00 0.00 O ATOM 198 CB CYS A 14 0.872 2.034 -2.346 1.00 0.00 C ATOM 199 SG CYS A 14 0.229 1.795 -4.034 1.00 0.00 S ATOM 0 H CYS A 14 1.843 -0.299 -2.376 1.00 0.00 H new ATOM 0 HA CYS A 14 2.936 2.354 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.310 1.400 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.695 3.066 -2.043 1.00 0.00 H new ATOM 204 N TYR A 15 3.496 3.169 -0.656 1.00 0.00 N ATOM 205 CA TYR A 15 4.005 3.653 0.620 1.00 0.00 C ATOM 206 C TYR A 15 4.251 5.153 0.512 1.00 0.00 C ATOM 207 O TYR A 15 5.146 5.715 1.141 1.00 0.00 O ATOM 208 CB TYR A 15 5.283 2.897 1.024 1.00 0.00 C ATOM 209 CG TYR A 15 6.262 2.660 -0.111 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.872 3.720 -0.773 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.576 1.367 -0.517 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.764 3.500 -1.804 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.467 1.141 -1.549 1.00 0.00 C ATOM 214 CZ TYR A 15 8.058 2.210 -2.188 1.00 0.00 C ATOM 215 OH TYR A 15 8.948 1.988 -3.215 1.00 0.00 O ATOM 0 H TYR A 15 3.711 3.782 -1.442 1.00 0.00 H new ATOM 0 HA TYR A 15 3.270 3.469 1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.788 3.458 1.811 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.001 1.934 1.450 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.644 4.733 -0.476 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.116 0.527 -0.018 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.229 4.335 -2.307 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.699 0.131 -1.854 1.00 0.00 H new ATOM 0 HH TYR A 15 9.046 1.024 -3.361 1.00 0.00 H new ATOM 225 N THR A 16 3.424 5.778 -0.312 1.00 0.00 N ATOM 226 CA THR A 16 3.476 7.206 -0.568 1.00 0.00 C ATOM 227 C THR A 16 2.759 7.983 0.539 1.00 0.00 C ATOM 228 O THR A 16 2.078 7.382 1.371 1.00 0.00 O ATOM 229 CB THR A 16 2.814 7.489 -1.929 1.00 0.00 C ATOM 230 OG1 THR A 16 2.216 6.278 -2.423 1.00 0.00 O ATOM 231 CG2 THR A 16 3.833 8.002 -2.935 1.00 0.00 C ATOM 0 H THR A 16 2.687 5.298 -0.829 1.00 0.00 H new ATOM 0 HA THR A 16 4.516 7.531 -0.585 1.00 0.00 H new ATOM 0 HB THR A 16 2.052 8.256 -1.794 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.791 6.452 -3.289 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.339 8.194 -3.888 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.277 8.926 -2.564 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.614 7.255 -3.075 1.00 0.00 H new ATOM 239 N PRO A 17 2.900 9.326 0.585 1.00 0.00 N ATOM 240 CA PRO A 17 2.249 10.144 1.610 1.00 0.00 C ATOM 241 C PRO A 17 0.743 9.896 1.667 1.00 0.00 C ATOM 242 O PRO A 17 0.027 10.121 0.690 1.00 0.00 O ATOM 243 CB PRO A 17 2.543 11.591 1.184 1.00 0.00 C ATOM 244 CG PRO A 17 3.048 11.498 -0.217 1.00 0.00 C ATOM 245 CD PRO A 17 3.694 10.150 -0.335 1.00 0.00 C ATOM 0 HA PRO A 17 2.621 9.910 2.608 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.645 12.206 1.238 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.284 12.050 1.839 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.233 11.604 -0.933 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.763 12.293 -0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.653 9.770 -1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.745 10.179 -0.047 1.00 0.00 H new ATOM 253 N ARG A 18 0.291 9.410 2.821 1.00 0.00 N ATOM 254 CA ARG A 18 -1.113 9.090 3.051 1.00 0.00 C ATOM 255 C ARG A 18 -1.577 8.002 2.076 1.00 0.00 C ATOM 256 O ARG A 18 -2.689 8.036 1.549 1.00 0.00 O ATOM 257 CB ARG A 18 -1.985 10.357 2.972 1.00 0.00 C ATOM 258 CG ARG A 18 -3.466 10.160 3.320 1.00 0.00 C ATOM 259 CD ARG A 18 -3.675 9.235 4.518 1.00 0.00 C ATOM 260 NE ARG A 18 -3.669 7.823 4.123 1.00 0.00 N ATOM 261 CZ ARG A 18 -3.673 6.795 4.968 1.00 0.00 C ATOM 262 NH1 ARG A 18 -3.709 7.003 6.280 1.00 0.00 N ATOM 263 NH2 ARG A 18 -3.643 5.556 4.494 1.00 0.00 N ATOM 0 H ARG A 18 0.892 9.227 3.625 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.225 8.693 4.060 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.568 11.107 3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.917 10.762 1.962 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.917 11.129 3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.986 9.749 2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.890 9.410 5.254 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.623 9.474 5.000 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.661 7.613 3.125 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.734 7.955 6.645 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.712 6.210 6.922 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.617 5.396 3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.646 4.764 5.137 1.00 0.00 H new ATOM 277 N CYS A 19 -0.720 7.019 1.875 1.00 0.00 N ATOM 278 CA CYS A 19 -1.029 5.899 1.010 1.00 0.00 C ATOM 279 C CYS A 19 -0.278 4.661 1.472 1.00 0.00 C ATOM 280 O CYS A 19 0.948 4.592 1.375 1.00 0.00 O ATOM 281 CB CYS A 19 -0.677 6.208 -0.441 1.00 0.00 C ATOM 282 SG CYS A 19 -0.824 4.763 -1.542 1.00 0.00 S ATOM 0 H CYS A 19 0.204 6.975 2.304 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.102 5.715 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.330 7.001 -0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.343 6.589 -0.487 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.510 5.108 -2.755 1.00 0.00 H new ATOM 287 N SER A 20 -1.010 3.685 1.973 1.00 0.00 N ATOM 288 CA SER A 20 -0.402 2.455 2.442 1.00 0.00 C ATOM 289 C SER A 20 -0.877 1.272 1.621 1.00 0.00 C ATOM 290 O SER A 20 -2.064 1.132 1.341 1.00 0.00 O ATOM 291 CB SER A 20 -0.717 2.229 3.918 1.00 0.00 C ATOM 292 OG SER A 20 -1.680 3.163 4.384 1.00 0.00 O ATOM 0 H SER A 20 -2.025 3.720 2.066 1.00 0.00 H new ATOM 0 HA SER A 20 0.678 2.547 2.324 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.090 1.215 4.062 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.196 2.320 4.506 1.00 0.00 H new ATOM 0 HG SER A 20 -2.517 3.045 3.888 1.00 0.00 H new ATOM 298 N CYS A 21 0.047 0.419 1.238 1.00 0.00 N ATOM 299 CA CYS A 21 -0.303 -0.753 0.458 1.00 0.00 C ATOM 300 C CYS A 21 -0.817 -1.851 1.374 1.00 0.00 C ATOM 301 O CYS A 21 -0.075 -2.745 1.782 1.00 0.00 O ATOM 302 CB CYS A 21 0.882 -1.240 -0.381 1.00 0.00 C ATOM 303 SG CYS A 21 0.559 -2.765 -1.327 1.00 0.00 S ATOM 0 H CYS A 21 1.040 0.511 1.451 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.097 -0.480 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.169 -0.450 -1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.733 -1.409 0.278 1.00 0.00 H new ATOM 308 N SER A 22 -2.101 -1.783 1.678 1.00 0.00 N ATOM 309 CA SER A 22 -2.743 -2.759 2.506 1.00 0.00 C ATOM 310 C SER A 22 -3.253 -3.843 1.592 1.00 0.00 C ATOM 311 O SER A 22 -4.390 -3.775 1.123 1.00 0.00 O ATOM 312 CB SER A 22 -3.880 -2.101 3.286 1.00 0.00 C ATOM 313 OG SER A 22 -4.542 -1.125 2.496 1.00 0.00 O ATOM 0 H SER A 22 -2.721 -1.042 1.351 1.00 0.00 H new ATOM 0 HA SER A 22 -2.056 -3.185 3.237 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.594 -2.861 3.605 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.485 -1.636 4.189 1.00 0.00 H new ATOM 0 HG SER A 22 -4.690 -1.479 1.594 1.00 0.00 H new ATOM 319 N TYR A 23 -2.370 -4.785 1.276 1.00 0.00 N ATOM 320 CA TYR A 23 -2.678 -5.857 0.344 1.00 0.00 C ATOM 321 C TYR A 23 -4.100 -6.376 0.535 1.00 0.00 C ATOM 322 O TYR A 23 -4.538 -6.684 1.647 1.00 0.00 O ATOM 323 CB TYR A 23 -1.641 -6.990 0.443 1.00 0.00 C ATOM 324 CG TYR A 23 -1.854 -7.971 1.577 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.689 -9.072 1.416 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.206 -7.811 2.794 1.00 0.00 C ATOM 327 CE1 TYR A 23 -2.878 -9.980 2.440 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.388 -8.716 3.822 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.225 -9.797 3.640 1.00 0.00 C ATOM 330 OH TYR A 23 -2.408 -10.700 4.662 1.00 0.00 O ATOM 0 H TYR A 23 -1.425 -4.824 1.659 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.622 -5.446 -0.664 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.641 -7.542 -0.497 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.652 -6.545 0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.198 -9.219 0.475 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.549 -6.966 2.940 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.533 -10.827 2.301 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.877 -8.578 4.764 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.876 -10.427 5.439 1.00 0.00 H new ATOM 340 N PRO A 24 -4.843 -6.438 -0.567 1.00 0.00 N ATOM 341 CA PRO A 24 -4.341 -6.077 -1.878 1.00 0.00 C ATOM 342 C PRO A 24 -4.818 -4.706 -2.397 1.00 0.00 C ATOM 343 O PRO A 24 -5.218 -4.604 -3.558 1.00 0.00 O ATOM 344 CB PRO A 24 -4.954 -7.200 -2.709 1.00 0.00 C ATOM 345 CG PRO A 24 -6.288 -7.472 -2.064 1.00 0.00 C ATOM 346 CD PRO A 24 -6.225 -6.906 -0.658 1.00 0.00 C ATOM 0 HA PRO A 24 -3.256 -5.979 -1.902 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.072 -6.902 -3.751 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.322 -8.088 -2.701 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.093 -7.005 -2.632 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.494 -8.542 -2.040 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.938 -6.094 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.448 -7.663 0.094 1.00 0.00 H new ATOM 354 N VAL A 25 -4.782 -3.645 -1.574 1.00 0.00 N ATOM 355 CA VAL A 25 -5.235 -2.326 -2.040 1.00 0.00 C ATOM 356 C VAL A 25 -4.385 -1.200 -1.457 1.00 0.00 C ATOM 357 O VAL A 25 -4.011 -1.228 -0.287 1.00 0.00 O ATOM 358 CB VAL A 25 -6.710 -2.035 -1.662 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.256 -0.877 -2.484 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.596 -3.264 -1.815 1.00 0.00 C ATOM 0 H VAL A 25 -4.453 -3.672 -0.609 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.135 -2.359 -3.125 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.723 -1.757 -0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.292 -0.689 -2.204 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.661 0.016 -2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.207 -1.128 -3.544 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.620 -3.011 -1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.573 -3.603 -2.851 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.231 -4.059 -1.165 1.00 0.00 H new ATOM 370 N CYS A 26 -4.111 -0.199 -2.278 1.00 0.00 N ATOM 371 CA CYS A 26 -3.342 0.956 -1.870 1.00 0.00 C ATOM 372 C CYS A 26 -4.253 2.006 -1.244 1.00 0.00 C ATOM 373 O CYS A 26 -5.045 2.644 -1.943 1.00 0.00 O ATOM 374 CB CYS A 26 -2.638 1.552 -3.083 1.00 0.00 C ATOM 375 SG CYS A 26 -1.320 0.510 -3.783 1.00 0.00 S ATOM 0 H CYS A 26 -4.419 -0.169 -3.250 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.603 0.645 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.380 1.746 -3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.211 2.515 -2.802 1.00 0.00 H new ATOM 380 N LYS A 27 -4.141 2.184 0.064 1.00 0.00 N ATOM 381 CA LYS A 27 -4.946 3.145 0.785 1.00 0.00 C ATOM 382 C LYS A 27 -4.145 3.756 1.929 1.00 0.00 C ATOM 383 O LYS A 27 -3.852 3.037 2.900 1.00 0.00 O ATOM 384 CB LYS A 27 -6.196 2.467 1.344 1.00 0.00 C ATOM 385 CG LYS A 27 -7.311 2.274 0.328 1.00 0.00 C ATOM 386 CD LYS A 27 -7.830 3.604 -0.201 1.00 0.00 C ATOM 387 CE LYS A 27 -8.270 4.524 0.929 1.00 0.00 C ATOM 388 NZ LYS A 27 -9.274 3.874 1.817 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.803 4.949 1.853 1.00 0.00 O ATOM 0 H LYS A 27 -3.488 1.664 0.651 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.241 3.935 0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.917 1.494 1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.576 3.061 2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.945 1.670 -0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.130 1.721 0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.051 4.092 -0.786 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.669 3.426 -0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.401 4.817 1.518 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.693 5.437 0.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.697 4.588 2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.019 3.437 1.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.808 3.142 2.391 1.00 0.00 H new