USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0198 USER MOD Single : A 9 SER OG : rot -28:sc= 0.0355 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0385 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 2 22.728 23.665 -14.938 1.00 0.00 N ATOM 15 CA LYS A 2 24.137 23.980 -15.310 1.00 0.00 C ATOM 16 C LYS A 2 25.087 22.859 -14.812 1.00 0.00 C ATOM 17 O LYS A 2 24.994 22.451 -13.649 1.00 0.00 O ATOM 18 CB LYS A 2 24.586 25.407 -14.845 1.00 0.00 C ATOM 19 CG LYS A 2 24.743 25.806 -13.345 1.00 0.00 C ATOM 20 CD LYS A 2 26.084 25.396 -12.676 1.00 0.00 C ATOM 21 CE LYS A 2 26.239 25.790 -11.192 1.00 0.00 C ATOM 22 NZ LYS A 2 25.536 24.886 -10.257 1.00 0.00 N ATOM 0 HA LYS A 2 24.195 24.009 -16.398 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.550 25.596 -15.317 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.875 26.111 -15.279 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.632 26.887 -13.262 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.925 25.358 -12.781 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.195 24.315 -12.759 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.902 25.845 -13.239 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.299 25.806 -10.939 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.863 26.804 -11.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.685 25.212 -9.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.518 24.888 -10.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.910 23.921 -10.360 1.00 0.00 H new ATOM 36 N TYR A 3 26.034 22.443 -15.682 1.00 0.00 N ATOM 37 CA TYR A 3 27.208 21.623 -15.316 1.00 0.00 C ATOM 38 C TYR A 3 28.292 22.585 -14.763 1.00 0.00 C ATOM 39 O TYR A 3 28.453 23.706 -15.270 1.00 0.00 O ATOM 40 CB TYR A 3 27.724 20.864 -16.572 1.00 0.00 C ATOM 41 CG TYR A 3 28.211 21.532 -17.903 1.00 0.00 C ATOM 42 CD1 TYR A 3 28.029 22.873 -18.243 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.771 20.688 -18.858 1.00 0.00 C ATOM 44 CE1 TYR A 3 28.378 23.347 -19.491 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.102 21.163 -20.112 1.00 0.00 C ATOM 46 CZ TYR A 3 28.911 22.491 -20.428 1.00 0.00 C ATOM 47 OH TYR A 3 29.249 22.956 -21.671 1.00 0.00 O ATOM 0 H TYR A 3 26.002 22.672 -16.675 1.00 0.00 H new ATOM 0 HA TYR A 3 26.953 20.880 -14.561 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.556 20.250 -16.227 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.922 20.183 -16.858 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.608 23.552 -17.517 1.00 0.00 H new ATOM 0 HD2 TYR A 3 28.949 19.651 -18.616 1.00 0.00 H new ATOM 0 HE1 TYR A 3 28.233 24.390 -19.733 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.513 20.490 -20.850 1.00 0.00 H new ATOM 0 HH TYR A 3 29.612 22.221 -22.208 1.00 0.00 H new ATOM 57 N GLU A 4 28.955 22.169 -13.671 1.00 0.00 N ATOM 58 CA GLU A 4 30.112 22.914 -13.114 1.00 0.00 C ATOM 59 C GLU A 4 31.238 21.922 -13.453 1.00 0.00 C ATOM 60 O GLU A 4 31.425 20.937 -12.724 1.00 0.00 O ATOM 61 CB GLU A 4 29.910 23.259 -11.614 1.00 0.00 C ATOM 62 CG GLU A 4 31.162 23.839 -10.928 1.00 0.00 C ATOM 63 CD GLU A 4 30.899 24.291 -9.500 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.227 25.329 -9.312 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.361 23.612 -8.559 1.00 0.00 O ATOM 0 H GLU A 4 28.715 21.324 -13.153 1.00 0.00 H new ATOM 0 HA GLU A 4 30.303 23.910 -13.513 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.094 23.976 -11.524 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.602 22.358 -11.083 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.950 23.086 -10.926 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.530 24.684 -11.509 1.00 0.00 H new ATOM 72 N TYR A 5 31.924 22.201 -14.583 1.00 0.00 N ATOM 73 CA TYR A 5 32.823 21.217 -15.204 1.00 0.00 C ATOM 74 C TYR A 5 34.192 21.878 -15.460 1.00 0.00 C ATOM 75 O TYR A 5 34.360 22.572 -16.469 1.00 0.00 O ATOM 76 CB TYR A 5 32.074 20.546 -16.416 1.00 0.00 C ATOM 77 CG TYR A 5 32.315 20.851 -17.919 1.00 0.00 C ATOM 78 CD1 TYR A 5 32.155 22.124 -18.444 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.502 19.795 -18.806 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.202 22.333 -19.811 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.522 20.000 -20.171 1.00 0.00 C ATOM 82 CZ TYR A 5 32.387 21.274 -20.674 1.00 0.00 C ATOM 83 OH TYR A 5 32.418 21.487 -22.027 1.00 0.00 O ATOM 0 H TYR A 5 31.870 23.092 -15.076 1.00 0.00 H new ATOM 0 HA TYR A 5 33.073 20.374 -14.560 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.234 19.474 -16.304 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.013 20.730 -16.245 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.992 22.960 -17.780 1.00 0.00 H new ATOM 0 HD2 TYR A 5 32.634 18.795 -18.419 1.00 0.00 H new ATOM 0 HE1 TYR A 5 32.093 23.333 -20.205 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.643 19.163 -20.842 1.00 0.00 H new ATOM 0 HH TYR A 5 32.558 20.634 -22.489 1.00 0.00 H new ATOM 93 N THR A 6 35.154 21.625 -14.536 1.00 0.00 N ATOM 94 CA THR A 6 36.585 21.985 -14.686 1.00 0.00 C ATOM 95 C THR A 6 37.273 20.922 -15.568 1.00 0.00 C ATOM 96 O THR A 6 37.212 19.724 -15.262 1.00 0.00 O ATOM 97 CB THR A 6 37.335 22.047 -13.313 1.00 0.00 C ATOM 98 OG1 THR A 6 36.834 21.089 -12.386 1.00 0.00 O ATOM 99 CG2 THR A 6 37.340 23.416 -12.643 1.00 0.00 C ATOM 0 H THR A 6 34.952 21.158 -13.652 1.00 0.00 H new ATOM 0 HA THR A 6 36.629 22.976 -15.138 1.00 0.00 H new ATOM 0 HB THR A 6 38.366 21.815 -13.579 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.329 21.159 -11.543 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.883 23.357 -11.700 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.827 24.139 -13.297 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.314 23.732 -12.453 1.00 0.00 H new ATOM 107 N ILE A 7 37.958 21.408 -16.625 1.00 0.00 N ATOM 108 CA ILE A 7 38.706 20.550 -17.585 1.00 0.00 C ATOM 109 C ILE A 7 40.177 20.626 -17.029 1.00 0.00 C ATOM 110 O ILE A 7 40.747 21.711 -17.214 1.00 0.00 O ATOM 111 CB ILE A 7 38.529 20.855 -19.127 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.099 21.297 -19.605 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.068 19.688 -20.015 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.849 20.444 -19.335 1.00 0.00 C ATOM 0 H ILE A 7 38.012 22.403 -16.842 1.00 0.00 H new ATOM 0 HA ILE A 7 38.309 19.535 -17.614 1.00 0.00 H new ATOM 0 HB ILE A 7 39.142 21.746 -19.265 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.911 22.277 -19.168 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.158 21.436 -20.685 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.928 19.937 -21.067 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.129 19.539 -19.816 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.523 18.773 -19.783 1.00 0.00 H new ATOM 0 HD11 ILE A 7 34.973 20.940 -19.753 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.969 19.466 -19.800 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.718 20.321 -18.260 1.00 0.00 H new ATOM 140 N SER A 9 41.898 21.956 -14.342 1.00 0.00 N ATOM 141 CA SER A 9 41.465 22.928 -13.288 1.00 0.00 C ATOM 142 C SER A 9 40.661 24.158 -13.839 1.00 0.00 C ATOM 143 O SER A 9 40.315 25.055 -13.057 1.00 0.00 O ATOM 144 CB SER A 9 42.713 23.404 -12.513 1.00 0.00 C ATOM 145 OG SER A 9 43.596 24.110 -13.375 1.00 0.00 O ATOM 0 HA SER A 9 40.771 22.402 -12.632 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.411 24.047 -11.686 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.227 22.547 -12.079 1.00 0.00 H new ATOM 0 HG SER A 9 43.488 23.784 -14.293 1.00 0.00 H new ATOM 151 N TYR A 10 40.350 24.187 -15.159 1.00 0.00 N ATOM 152 CA TYR A 10 39.815 25.371 -15.867 1.00 0.00 C ATOM 153 C TYR A 10 38.272 25.259 -15.907 1.00 0.00 C ATOM 154 O TYR A 10 37.747 24.414 -16.646 1.00 0.00 O ATOM 155 CB TYR A 10 40.429 25.415 -17.305 1.00 0.00 C ATOM 156 CG TYR A 10 40.370 26.814 -17.953 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.217 27.251 -18.597 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.461 27.671 -17.864 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.152 28.519 -19.137 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.390 28.939 -18.409 1.00 0.00 C ATOM 161 CZ TYR A 10 40.241 29.362 -19.046 1.00 0.00 C ATOM 162 OH TYR A 10 40.175 30.624 -19.574 1.00 0.00 O ATOM 0 H TYR A 10 40.466 23.376 -15.767 1.00 0.00 H new ATOM 0 HA TYR A 10 40.081 26.296 -15.356 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.468 25.087 -17.259 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.899 24.706 -17.940 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.365 26.592 -18.675 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.364 27.346 -17.369 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.250 28.851 -19.630 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.239 29.603 -18.336 1.00 0.00 H new ATOM 0 HH TYR A 10 41.026 31.086 -19.423 1.00 0.00 H new ATOM 172 N THR A 11 37.553 26.096 -15.117 1.00 0.00 N ATOM 173 CA THR A 11 36.081 25.957 -14.905 1.00 0.00 C ATOM 174 C THR A 11 35.324 26.628 -16.092 1.00 0.00 C ATOM 175 O THR A 11 35.630 27.766 -16.468 1.00 0.00 O ATOM 176 CB THR A 11 35.623 26.553 -13.526 1.00 0.00 C ATOM 177 OG1 THR A 11 36.607 26.367 -12.513 1.00 0.00 O ATOM 178 CG2 THR A 11 34.311 25.977 -12.956 1.00 0.00 C ATOM 0 H THR A 11 37.967 26.879 -14.612 1.00 0.00 H new ATOM 0 HA THR A 11 35.836 24.895 -14.876 1.00 0.00 H new ATOM 0 HB THR A 11 35.466 27.604 -13.767 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.286 26.752 -11.671 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.087 26.456 -12.003 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.497 26.164 -13.657 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.420 24.903 -12.805 1.00 0.00 H new ATOM 186 N PHE A 12 34.322 25.896 -16.599 1.00 0.00 N ATOM 187 CA PHE A 12 33.356 26.383 -17.617 1.00 0.00 C ATOM 188 C PHE A 12 31.946 26.065 -17.040 1.00 0.00 C ATOM 189 O PHE A 12 31.728 24.969 -16.504 1.00 0.00 O ATOM 190 CB PHE A 12 33.516 25.634 -18.964 1.00 0.00 C ATOM 191 CG PHE A 12 34.870 25.647 -19.718 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.921 24.850 -19.271 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.010 26.322 -20.926 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.065 24.718 -20.029 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.157 26.174 -21.683 1.00 0.00 C ATOM 196 CZ PHE A 12 37.177 25.359 -21.238 1.00 0.00 C ATOM 0 H PHE A 12 34.150 24.932 -16.314 1.00 0.00 H new ATOM 0 HA PHE A 12 33.515 27.444 -17.812 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.259 24.590 -18.784 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.765 26.034 -19.645 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.839 24.333 -18.326 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.217 26.966 -21.275 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.879 24.106 -19.669 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.255 26.697 -22.623 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.063 25.225 -21.840 1.00 0.00 H new ATOM 206 N ARG A 13 30.992 27.000 -17.190 1.00 0.00 N ATOM 207 CA ARG A 13 29.638 26.876 -16.564 1.00 0.00 C ATOM 208 C ARG A 13 28.618 27.410 -17.602 1.00 0.00 C ATOM 209 O ARG A 13 28.703 28.586 -17.979 1.00 0.00 O ATOM 210 CB ARG A 13 29.482 27.615 -15.204 1.00 0.00 C ATOM 211 CG ARG A 13 30.490 27.260 -14.080 1.00 0.00 C ATOM 212 CD ARG A 13 30.190 27.924 -12.730 1.00 0.00 C ATOM 213 NE ARG A 13 31.217 27.531 -11.732 1.00 0.00 N ATOM 214 CZ ARG A 13 31.287 27.950 -10.442 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.439 28.796 -9.837 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.284 27.482 -9.715 1.00 0.00 N ATOM 0 H ARG A 13 31.120 27.852 -17.735 1.00 0.00 H new ATOM 0 HA ARG A 13 29.468 25.828 -16.316 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.551 28.686 -15.393 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.477 27.422 -14.829 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.500 26.178 -13.945 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.491 27.551 -14.400 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.177 29.008 -12.843 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.200 27.628 -12.382 1.00 0.00 H new ATOM 0 HE ARG A 13 31.940 26.884 -12.046 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.652 29.187 -10.355 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.581 29.048 -8.859 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.957 26.836 -10.128 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.381 27.766 -8.740 1.00 0.00 H new ATOM 230 N GLY A 14 27.688 26.540 -18.058 1.00 0.00 N ATOM 231 CA GLY A 14 26.705 26.878 -19.121 1.00 0.00 C ATOM 232 C GLY A 14 25.310 26.161 -19.009 1.00 0.00 C ATOM 233 O GLY A 14 24.956 25.895 -17.853 1.00 0.00 O ATOM 0 H GLY A 14 27.595 25.588 -17.704 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.541 27.956 -19.110 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.143 26.632 -20.088 1.00 0.00 H new ATOM 237 N PRO A 15 24.454 25.854 -20.065 1.00 0.00 N ATOM 238 CA PRO A 15 23.041 25.362 -19.870 1.00 0.00 C ATOM 239 C PRO A 15 22.754 23.866 -20.277 1.00 0.00 C ATOM 240 O PRO A 15 21.792 23.539 -20.988 1.00 0.00 O ATOM 241 CB PRO A 15 22.358 26.412 -20.767 1.00 0.00 C ATOM 242 CG PRO A 15 23.350 26.827 -21.872 1.00 0.00 C ATOM 243 CD PRO A 15 24.667 26.139 -21.513 1.00 0.00 C ATOM 0 HA PRO A 15 22.709 25.299 -18.834 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.450 26.001 -21.208 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.062 27.280 -20.177 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.998 26.513 -22.855 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.469 27.910 -21.907 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.829 25.230 -22.093 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.529 26.784 -21.684 1.00 0.00 H new ATOM 251 N GLY A 16 23.666 23.016 -19.802 1.00 0.00 N ATOM 252 CA GLY A 16 23.828 21.643 -20.303 1.00 0.00 C ATOM 253 C GLY A 16 24.615 20.722 -19.357 1.00 0.00 C ATOM 254 O GLY A 16 25.328 21.198 -18.466 1.00 0.00 O ATOM 0 H GLY A 16 24.318 23.258 -19.056 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.842 21.212 -20.477 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.336 21.676 -21.267 1.00 0.00 H new ATOM 258 N CYS A 17 24.498 19.393 -19.592 1.00 0.00 N ATOM 259 CA CYS A 17 25.355 18.362 -18.937 1.00 0.00 C ATOM 260 C CYS A 17 25.580 17.203 -19.990 1.00 0.00 C ATOM 261 O CYS A 17 24.757 16.275 -19.965 1.00 0.00 O ATOM 262 CB CYS A 17 24.844 17.891 -17.549 1.00 0.00 C ATOM 263 SG CYS A 17 26.248 17.425 -16.519 1.00 0.00 S ATOM 0 H CYS A 17 23.812 19.002 -20.237 1.00 0.00 H new ATOM 0 HA CYS A 17 26.318 18.798 -18.671 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.276 18.688 -17.069 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.168 17.044 -17.667 1.00 0.00 H new ATOM 268 N PRO A 18 26.608 17.169 -20.924 1.00 0.00 N ATOM 269 CA PRO A 18 26.833 16.015 -21.842 1.00 0.00 C ATOM 270 C PRO A 18 27.630 14.847 -21.170 1.00 0.00 C ATOM 271 O PRO A 18 28.300 15.067 -20.152 1.00 0.00 O ATOM 272 CB PRO A 18 27.538 16.703 -23.030 1.00 0.00 C ATOM 273 CG PRO A 18 28.331 17.883 -22.471 1.00 0.00 C ATOM 274 CD PRO A 18 27.545 18.286 -21.230 1.00 0.00 C ATOM 0 HA PRO A 18 25.928 15.489 -22.147 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.200 16.004 -23.541 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.808 17.045 -23.764 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.353 17.598 -22.223 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.393 18.701 -23.189 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.216 18.467 -20.391 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.997 19.212 -21.405 1.00 0.00 H new ATOM 282 N THR A 19 27.586 13.628 -21.773 1.00 0.00 N ATOM 283 CA THR A 19 28.410 12.455 -21.332 1.00 0.00 C ATOM 284 C THR A 19 29.917 12.636 -21.728 1.00 0.00 C ATOM 285 O THR A 19 30.212 13.151 -22.813 1.00 0.00 O ATOM 286 CB THR A 19 27.776 11.090 -21.739 1.00 0.00 C ATOM 287 OG1 THR A 19 28.467 10.079 -21.020 1.00 0.00 O ATOM 288 CG2 THR A 19 27.755 10.653 -23.219 1.00 0.00 C ATOM 0 H THR A 19 26.986 13.426 -22.572 1.00 0.00 H new ATOM 0 HA THR A 19 28.404 12.425 -20.242 1.00 0.00 H new ATOM 0 HB THR A 19 26.720 11.234 -21.509 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.094 9.202 -21.249 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.275 9.678 -23.304 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.199 11.384 -23.806 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.777 10.588 -23.594 1.00 0.00 H new ATOM 296 N LEU A 20 30.826 12.227 -20.818 1.00 0.00 N ATOM 297 CA LEU A 20 32.289 12.545 -20.888 1.00 0.00 C ATOM 298 C LEU A 20 33.153 11.344 -20.401 1.00 0.00 C ATOM 299 O LEU A 20 32.725 10.567 -19.538 1.00 0.00 O ATOM 300 CB LEU A 20 32.605 13.855 -20.064 1.00 0.00 C ATOM 301 CG LEU A 20 32.151 15.239 -20.659 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.158 16.322 -19.565 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.958 15.749 -21.888 1.00 0.00 C ATOM 0 H LEU A 20 30.576 11.663 -20.006 1.00 0.00 H new ATOM 0 HA LEU A 20 32.551 12.727 -21.930 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.145 13.749 -19.082 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.683 13.898 -19.908 1.00 0.00 H new ATOM 0 HG LEU A 20 31.144 15.051 -21.030 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.842 17.273 -19.993 1.00 0.00 H new ATOM 0 HD12 LEU A 20 31.473 16.037 -18.767 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.165 16.423 -19.160 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.558 16.709 -22.213 1.00 0.00 H new ATOM 0 HD22 LEU A 20 34.006 15.867 -21.612 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.876 15.028 -22.701 1.00 0.00 H new ATOM 315 N LYS A 21 34.391 11.238 -20.952 1.00 0.00 N ATOM 316 CA LYS A 21 35.430 10.266 -20.557 1.00 0.00 C ATOM 317 C LYS A 21 36.025 10.486 -19.107 1.00 0.00 C ATOM 318 O LYS A 21 35.999 11.660 -18.710 1.00 0.00 O ATOM 319 CB LYS A 21 36.584 10.167 -21.612 1.00 0.00 C ATOM 320 CG LYS A 21 37.382 11.391 -22.163 1.00 0.00 C ATOM 321 CD LYS A 21 38.192 12.227 -21.149 1.00 0.00 C ATOM 322 CE LYS A 21 39.022 13.353 -21.781 1.00 0.00 C ATOM 323 NZ LYS A 21 39.746 14.094 -20.738 1.00 0.00 N ATOM 0 H LYS A 21 34.697 11.850 -21.708 1.00 0.00 H new ATOM 0 HA LYS A 21 34.900 9.314 -20.525 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.325 9.489 -21.188 1.00 0.00 H new ATOM 0 HB3 LYS A 21 36.157 9.668 -22.482 1.00 0.00 H new ATOM 0 HG2 LYS A 21 38.070 11.028 -22.926 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.677 12.056 -22.661 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.505 12.661 -20.423 1.00 0.00 H new ATOM 0 HD3 LYS A 21 38.860 11.563 -20.599 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.729 12.936 -22.498 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.370 14.030 -22.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 40.305 14.854 -21.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.065 14.507 -20.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 40.381 13.446 -20.230 1.00 0.00 H new ATOM 337 N PRO A 22 36.577 9.507 -18.283 1.00 0.00 N ATOM 338 CA PRO A 22 36.966 9.772 -16.868 1.00 0.00 C ATOM 339 C PRO A 22 38.204 10.706 -16.723 1.00 0.00 C ATOM 340 O PRO A 22 39.160 10.586 -17.497 1.00 0.00 O ATOM 341 CB PRO A 22 37.186 8.369 -16.275 1.00 0.00 C ATOM 342 CG PRO A 22 37.510 7.459 -17.457 1.00 0.00 C ATOM 343 CD PRO A 22 36.692 8.056 -18.596 1.00 0.00 C ATOM 0 HA PRO A 22 36.196 10.329 -16.333 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.001 8.375 -15.552 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.296 8.024 -15.749 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.576 7.460 -17.684 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.227 6.425 -17.258 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.183 7.899 -19.556 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.709 7.589 -18.660 1.00 0.00 H new ATOM 361 N ILE A 24 37.357 14.463 -15.860 1.00 0.00 N ATOM 362 CA ILE A 24 36.749 15.826 -15.770 1.00 0.00 C ATOM 363 C ILE A 24 35.848 15.669 -14.508 1.00 0.00 C ATOM 364 O ILE A 24 34.923 14.844 -14.519 1.00 0.00 O ATOM 365 CB ILE A 24 35.946 16.264 -17.055 1.00 0.00 C ATOM 366 CG1 ILE A 24 36.810 16.301 -18.382 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.197 17.644 -16.878 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.021 16.175 -19.690 1.00 0.00 C ATOM 0 HA ILE A 24 37.488 16.624 -15.699 1.00 0.00 H new ATOM 0 HB ILE A 24 35.204 15.473 -17.169 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.369 17.237 -18.404 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.541 15.494 -18.341 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.664 17.889 -17.797 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.487 17.569 -16.055 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.923 18.427 -16.660 1.00 0.00 H new ATOM 0 HD11 ILE A 24 36.709 16.212 -20.535 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.484 15.227 -19.701 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.309 16.996 -19.766 1.00 0.00 H new ATOM 380 N THR A 25 36.034 16.558 -13.515 1.00 0.00 N ATOM 381 CA THR A 25 35.096 16.677 -12.341 1.00 0.00 C ATOM 382 C THR A 25 33.823 17.539 -12.635 1.00 0.00 C ATOM 383 O THR A 25 33.588 18.657 -12.162 1.00 0.00 O ATOM 384 CB THR A 25 35.856 17.020 -11.059 1.00 0.00 C ATOM 385 OG1 THR A 25 34.994 16.808 -9.951 1.00 0.00 O ATOM 386 CG2 THR A 25 36.475 18.420 -10.922 1.00 0.00 C ATOM 0 H THR A 25 36.817 17.211 -13.485 1.00 0.00 H new ATOM 0 HA THR A 25 34.664 15.693 -12.160 1.00 0.00 H new ATOM 0 HB THR A 25 36.721 16.358 -11.098 1.00 0.00 H new ATOM 0 HG1 THR A 25 35.469 17.023 -9.121 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.977 18.503 -9.958 1.00 0.00 H new ATOM 0 HG22 THR A 25 37.198 18.578 -11.723 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.690 19.173 -10.988 1.00 0.00 H new ATOM 394 N VAL A 26 33.032 16.840 -13.423 1.00 0.00 N ATOM 395 CA VAL A 26 31.753 17.279 -14.047 1.00 0.00 C ATOM 396 C VAL A 26 30.614 16.962 -13.024 1.00 0.00 C ATOM 397 O VAL A 26 30.487 15.810 -12.591 1.00 0.00 O ATOM 398 CB VAL A 26 31.581 16.694 -15.514 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.560 15.157 -15.738 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.428 17.363 -16.336 1.00 0.00 C ATOM 0 H VAL A 26 33.262 15.879 -13.676 1.00 0.00 H new ATOM 0 HA VAL A 26 31.726 18.353 -14.233 1.00 0.00 H new ATOM 0 HB VAL A 26 32.556 16.989 -15.901 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.435 14.946 -16.800 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.499 14.726 -15.391 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.732 14.719 -15.181 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.375 16.909 -17.325 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.480 17.216 -15.819 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.625 18.430 -16.437 1.00 0.00 H new ATOM 410 N ARG A 27 29.834 18.001 -12.663 1.00 0.00 N ATOM 411 CA ARG A 27 28.765 17.910 -11.640 1.00 0.00 C ATOM 412 C ARG A 27 27.566 18.617 -12.298 1.00 0.00 C ATOM 413 O ARG A 27 27.532 19.842 -12.460 1.00 0.00 O ATOM 414 CB ARG A 27 29.172 18.549 -10.279 1.00 0.00 C ATOM 415 CG ARG A 27 30.011 17.628 -9.360 1.00 0.00 C ATOM 416 CD ARG A 27 30.453 18.282 -8.046 1.00 0.00 C ATOM 417 NE ARG A 27 31.237 17.314 -7.238 1.00 0.00 N ATOM 418 CZ ARG A 27 31.608 17.463 -5.940 1.00 0.00 C ATOM 419 NH1 ARG A 27 31.333 18.515 -5.154 1.00 0.00 N ATOM 420 NH2 ARG A 27 32.306 16.481 -5.401 1.00 0.00 N ATOM 0 H ARG A 27 29.926 18.931 -13.072 1.00 0.00 H new ATOM 0 HA ARG A 27 28.539 16.878 -11.370 1.00 0.00 H new ATOM 0 HB2 ARG A 27 29.739 19.459 -10.475 1.00 0.00 H new ATOM 0 HB3 ARG A 27 28.268 18.845 -9.747 1.00 0.00 H new ATOM 0 HG2 ARG A 27 29.429 16.736 -9.130 1.00 0.00 H new ATOM 0 HG3 ARG A 27 30.896 17.300 -9.905 1.00 0.00 H new ATOM 0 HD2 ARG A 27 31.055 19.166 -8.254 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.580 18.615 -7.484 1.00 0.00 H new ATOM 0 HE ARG A 27 31.525 16.453 -7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.797 19.301 -5.523 1.00 0.00 H new ATOM 0 HH12 ARG A 27 31.660 18.529 -4.188 1.00 0.00 H new ATOM 0 HH21 ARG A 27 32.542 15.659 -5.956 1.00 0.00 H new ATOM 0 HH22 ARG A 27 32.609 16.544 -4.429 1.00 0.00 H new ATOM 434 N CYS A 28 26.612 17.755 -12.667 1.00 0.00 N ATOM 435 CA CYS A 28 25.365 18.116 -13.386 1.00 0.00 C ATOM 436 C CYS A 28 24.355 18.894 -12.498 1.00 0.00 C ATOM 437 O CYS A 28 24.187 18.569 -11.318 1.00 0.00 O ATOM 438 CB CYS A 28 24.706 16.818 -13.889 1.00 0.00 C ATOM 439 SG CYS A 28 25.687 16.044 -15.186 1.00 0.00 S ATOM 0 H CYS A 28 26.679 16.756 -12.472 1.00 0.00 H new ATOM 0 HA CYS A 28 25.633 18.777 -14.210 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.586 16.123 -13.058 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.708 17.038 -14.268 1.00 0.00 H new