USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 1 SER N :NH3+ -155:sc= 0.687 (180deg=0.431) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 9 SER OG : rot 32:sc= 0.0483 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0592 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 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 22.394 20.347 -10.894 1.00 0.00 N ATOM 2 CA SER A 1 22.327 19.139 -10.038 1.00 0.00 C ATOM 3 C SER A 1 23.551 18.182 -10.149 1.00 0.00 C ATOM 4 O SER A 1 24.092 17.828 -9.095 1.00 0.00 O ATOM 5 CB SER A 1 20.960 18.454 -10.232 1.00 0.00 C ATOM 6 OG SER A 1 20.828 17.366 -9.328 1.00 0.00 O ATOM 0 H1 SER A 1 21.809 21.100 -10.479 1.00 0.00 H new ATOM 0 H2 SER A 1 23.380 20.671 -10.960 1.00 0.00 H new ATOM 0 H3 SER A 1 22.040 20.119 -11.845 1.00 0.00 H new ATOM 0 HA SER A 1 22.402 19.465 -9.001 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.157 19.173 -10.068 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.865 18.098 -11.258 1.00 0.00 H new ATOM 0 HG SER A 1 19.956 16.937 -9.457 1.00 0.00 H new ATOM 14 N LYS A 2 23.974 17.764 -11.371 1.00 0.00 N ATOM 15 CA LYS A 2 25.162 16.919 -11.619 1.00 0.00 C ATOM 16 C LYS A 2 25.889 17.635 -12.802 1.00 0.00 C ATOM 17 O LYS A 2 25.546 17.413 -13.971 1.00 0.00 O ATOM 18 CB LYS A 2 24.663 15.465 -11.892 1.00 0.00 C ATOM 19 CG LYS A 2 25.770 14.399 -12.015 1.00 0.00 C ATOM 20 CD LYS A 2 25.261 12.964 -12.288 1.00 0.00 C ATOM 21 CE LYS A 2 26.353 11.882 -12.428 1.00 0.00 C ATOM 22 NZ LYS A 2 26.897 11.406 -11.138 1.00 0.00 N ATOM 0 H LYS A 2 23.483 18.014 -12.229 1.00 0.00 H new ATOM 0 HA LYS A 2 25.870 16.813 -10.797 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.989 15.173 -11.087 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.079 15.466 -12.812 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.446 14.689 -12.819 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.354 14.393 -11.094 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.591 12.675 -11.478 1.00 0.00 H new ATOM 0 HD3 LYS A 2 24.668 12.976 -13.203 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.941 11.032 -12.972 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.170 12.280 -13.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.623 10.683 -11.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.321 12.205 -10.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.130 10.996 -10.568 1.00 0.00 H new ATOM 36 N TYR A 3 26.869 18.502 -12.462 1.00 0.00 N ATOM 37 CA TYR A 3 27.648 19.299 -13.450 1.00 0.00 C ATOM 38 C TYR A 3 28.883 18.498 -13.967 1.00 0.00 C ATOM 39 O TYR A 3 29.529 17.795 -13.180 1.00 0.00 O ATOM 40 CB TYR A 3 28.004 20.694 -12.842 1.00 0.00 C ATOM 41 CG TYR A 3 29.045 20.821 -11.701 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.397 20.619 -11.959 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.663 21.214 -10.426 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.331 20.738 -10.955 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.603 21.334 -9.424 1.00 0.00 C ATOM 46 CZ TYR A 3 30.937 21.097 -9.684 1.00 0.00 C ATOM 47 OH TYR A 3 31.866 21.231 -8.686 1.00 0.00 O ATOM 0 H TYR A 3 27.146 18.673 -11.495 1.00 0.00 H new ATOM 0 HA TYR A 3 27.040 19.490 -14.334 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.351 21.322 -13.663 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.074 21.131 -12.477 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.718 20.366 -12.959 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.625 21.427 -10.218 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.374 20.550 -11.163 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.293 21.616 -8.429 1.00 0.00 H new ATOM 0 HH TYR A 3 31.417 21.490 -7.854 1.00 0.00 H new ATOM 57 N GLU A 4 29.217 18.666 -15.265 1.00 0.00 N ATOM 58 CA GLU A 4 30.479 18.175 -15.884 1.00 0.00 C ATOM 59 C GLU A 4 30.935 19.391 -16.738 1.00 0.00 C ATOM 60 O GLU A 4 30.292 19.683 -17.756 1.00 0.00 O ATOM 61 CB GLU A 4 30.196 16.864 -16.677 1.00 0.00 C ATOM 62 CG GLU A 4 31.387 16.166 -17.369 1.00 0.00 C ATOM 63 CD GLU A 4 30.949 14.933 -18.153 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.920 14.890 -19.381 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.597 13.895 -17.330 1.00 0.00 O ATOM 0 H GLU A 4 28.612 19.153 -15.926 1.00 0.00 H new ATOM 0 HA GLU A 4 31.270 17.884 -15.193 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.743 16.149 -15.990 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.451 17.089 -17.440 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.878 16.869 -18.043 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.123 15.876 -16.619 1.00 0.00 H new ATOM 73 N TYR A 5 32.027 20.076 -16.318 1.00 0.00 N ATOM 74 CA TYR A 5 32.607 21.216 -17.086 1.00 0.00 C ATOM 75 C TYR A 5 34.128 21.056 -17.294 1.00 0.00 C ATOM 76 O TYR A 5 34.890 21.137 -16.327 1.00 0.00 O ATOM 77 CB TYR A 5 32.237 22.590 -16.506 1.00 0.00 C ATOM 78 CG TYR A 5 32.645 23.036 -15.084 1.00 0.00 C ATOM 79 CD1 TYR A 5 31.774 22.852 -14.016 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.789 23.805 -14.889 1.00 0.00 C ATOM 81 CE1 TYR A 5 32.047 23.418 -12.787 1.00 0.00 C ATOM 82 CE2 TYR A 5 34.062 24.356 -13.653 1.00 0.00 C ATOM 83 CZ TYR A 5 33.193 24.162 -12.601 1.00 0.00 C ATOM 84 OH TYR A 5 33.453 24.729 -11.381 1.00 0.00 O ATOM 0 H TYR A 5 32.526 19.863 -15.454 1.00 0.00 H new ATOM 0 HA TYR A 5 32.144 21.182 -18.072 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.639 23.335 -17.192 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.151 22.665 -16.555 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.879 22.263 -14.149 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.469 23.972 -15.712 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.359 23.277 -11.966 1.00 0.00 H new ATOM 0 HE2 TYR A 5 34.959 24.941 -13.510 1.00 0.00 H new ATOM 0 HH TYR A 5 34.301 25.218 -11.422 1.00 0.00 H new ATOM 94 N THR A 6 34.535 20.854 -18.568 1.00 0.00 N ATOM 95 CA THR A 6 35.920 20.493 -18.951 1.00 0.00 C ATOM 96 C THR A 6 36.625 21.814 -19.360 1.00 0.00 C ATOM 97 O THR A 6 36.331 22.367 -20.426 1.00 0.00 O ATOM 98 CB THR A 6 35.873 19.400 -20.070 1.00 0.00 C ATOM 99 OG1 THR A 6 34.882 18.412 -19.799 1.00 0.00 O ATOM 100 CG2 THR A 6 37.176 18.616 -20.280 1.00 0.00 C ATOM 0 H THR A 6 33.906 20.938 -19.367 1.00 0.00 H new ATOM 0 HA THR A 6 36.495 20.047 -18.140 1.00 0.00 H new ATOM 0 HB THR A 6 35.660 19.987 -20.963 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.879 17.746 -20.518 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.036 17.885 -21.076 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.975 19.305 -20.556 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.443 18.101 -19.357 1.00 0.00 H new ATOM 108 N VAL A 7 37.538 22.287 -18.484 1.00 0.00 N ATOM 109 CA VAL A 7 38.355 23.521 -18.724 1.00 0.00 C ATOM 110 C VAL A 7 39.767 22.928 -19.114 1.00 0.00 C ATOM 111 O VAL A 7 40.392 22.462 -18.151 1.00 0.00 O ATOM 112 CB VAL A 7 38.285 24.574 -17.541 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.271 25.776 -17.662 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.861 25.163 -17.292 1.00 0.00 C ATOM 0 H VAL A 7 37.737 21.835 -17.592 1.00 0.00 H new ATOM 0 HA VAL A 7 37.987 24.167 -19.521 1.00 0.00 H new ATOM 0 HB VAL A 7 38.586 23.957 -16.694 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.145 26.438 -16.805 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.296 25.405 -17.686 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.063 26.327 -18.579 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.901 25.874 -16.467 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.515 25.670 -18.192 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.172 24.356 -17.043 1.00 0.00 H new ATOM 138 N SER A 9 42.594 19.990 -20.211 1.00 0.00 N ATOM 139 CA SER A 9 42.624 18.571 -19.757 1.00 0.00 C ATOM 140 C SER A 9 42.239 18.395 -18.235 1.00 0.00 C ATOM 141 O SER A 9 42.852 17.576 -17.532 1.00 0.00 O ATOM 142 CB SER A 9 44.026 18.028 -20.106 1.00 0.00 C ATOM 143 OG SER A 9 44.239 18.016 -21.513 1.00 0.00 O ATOM 0 HA SER A 9 41.858 17.990 -20.271 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.787 18.643 -19.626 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.136 17.018 -19.710 1.00 0.00 H new ATOM 0 HG SER A 9 43.749 18.758 -21.924 1.00 0.00 H new ATOM 149 N TYR A 10 41.204 19.127 -17.713 1.00 0.00 N ATOM 150 CA TYR A 10 40.825 19.108 -16.275 1.00 0.00 C ATOM 151 C TYR A 10 39.278 19.190 -16.265 1.00 0.00 C ATOM 152 O TYR A 10 38.689 20.267 -16.422 1.00 0.00 O ATOM 153 CB TYR A 10 41.528 20.247 -15.457 1.00 0.00 C ATOM 154 CG TYR A 10 42.102 19.799 -14.096 1.00 0.00 C ATOM 155 CD1 TYR A 10 43.402 19.307 -14.009 1.00 0.00 C ATOM 156 CD2 TYR A 10 41.324 19.848 -12.945 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.907 18.870 -12.802 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.836 19.410 -11.741 1.00 0.00 C ATOM 159 CZ TYR A 10 43.125 18.922 -11.667 1.00 0.00 C ATOM 160 OH TYR A 10 43.625 18.483 -10.469 1.00 0.00 O ATOM 0 H TYR A 10 40.618 19.740 -18.279 1.00 0.00 H new ATOM 0 HA TYR A 10 41.163 18.202 -15.773 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.336 20.663 -16.059 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.811 21.050 -15.288 1.00 0.00 H new ATOM 0 HD1 TYR A 10 44.020 19.267 -14.894 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.315 20.230 -12.993 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.915 18.487 -12.746 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.225 19.449 -10.851 1.00 0.00 H new ATOM 0 HH TYR A 10 42.945 18.590 -9.772 1.00 0.00 H new ATOM 170 N THR A 11 38.662 18.005 -16.105 1.00 0.00 N ATOM 171 CA THR A 11 37.188 17.793 -16.171 1.00 0.00 C ATOM 172 C THR A 11 36.644 18.047 -14.736 1.00 0.00 C ATOM 173 O THR A 11 36.965 17.257 -13.839 1.00 0.00 O ATOM 174 CB THR A 11 36.882 16.370 -16.742 1.00 0.00 C ATOM 175 OG1 THR A 11 37.679 16.105 -17.893 1.00 0.00 O ATOM 176 CG2 THR A 11 35.427 16.118 -17.188 1.00 0.00 C ATOM 0 H THR A 11 39.178 17.144 -15.922 1.00 0.00 H new ATOM 0 HA THR A 11 36.685 18.479 -16.853 1.00 0.00 H new ATOM 0 HB THR A 11 37.100 15.720 -15.894 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.474 15.209 -18.234 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.333 15.100 -17.566 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.758 16.253 -16.338 1.00 0.00 H new ATOM 0 HG23 THR A 11 35.161 16.823 -17.975 1.00 0.00 H new ATOM 184 N PHE A 12 35.882 19.154 -14.532 1.00 0.00 N ATOM 185 CA PHE A 12 35.406 19.558 -13.178 1.00 0.00 C ATOM 186 C PHE A 12 33.990 18.948 -12.986 1.00 0.00 C ATOM 187 O PHE A 12 32.982 19.530 -13.410 1.00 0.00 O ATOM 188 CB PHE A 12 35.441 21.101 -13.016 1.00 0.00 C ATOM 189 CG PHE A 12 36.845 21.728 -12.873 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.426 21.883 -11.619 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.548 22.142 -13.999 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.679 22.448 -11.496 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.802 22.705 -13.867 1.00 0.00 C ATOM 194 CZ PHE A 12 39.368 22.859 -12.618 1.00 0.00 C ATOM 0 H PHE A 12 35.585 19.780 -15.281 1.00 0.00 H new ATOM 0 HA PHE A 12 36.062 19.177 -12.395 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.949 21.550 -13.879 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.852 21.369 -12.139 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.894 21.559 -10.737 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.112 22.023 -14.980 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.121 22.569 -10.518 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.342 23.026 -14.745 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.349 23.301 -12.519 1.00 0.00 H new ATOM 204 N ARG A 13 33.956 17.741 -12.383 1.00 0.00 N ATOM 205 CA ARG A 13 32.700 16.980 -12.123 1.00 0.00 C ATOM 206 C ARG A 13 32.410 17.090 -10.602 1.00 0.00 C ATOM 207 O ARG A 13 33.296 16.822 -9.779 1.00 0.00 O ATOM 208 CB ARG A 13 32.812 15.473 -12.498 1.00 0.00 C ATOM 209 CG ARG A 13 32.868 15.148 -14.007 1.00 0.00 C ATOM 210 CD ARG A 13 32.938 13.654 -14.342 1.00 0.00 C ATOM 211 NE ARG A 13 33.052 13.460 -15.810 1.00 0.00 N ATOM 212 CZ ARG A 13 33.251 12.281 -16.453 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.383 11.077 -15.876 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.322 12.323 -17.770 1.00 0.00 N ATOM 0 H ARG A 13 34.795 17.260 -12.060 1.00 0.00 H new ATOM 0 HA ARG A 13 31.906 17.402 -12.739 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.708 15.068 -12.027 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.960 14.948 -12.066 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.987 15.573 -14.488 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.737 15.644 -14.439 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.794 13.202 -13.841 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.047 13.149 -13.970 1.00 0.00 H new ATOM 0 HE ARG A 13 32.973 14.294 -16.392 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.336 10.990 -14.861 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.530 10.249 -16.453 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.228 13.214 -18.258 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.471 11.464 -18.300 1.00 0.00 H new ATOM 228 N GLY A 14 31.156 17.441 -10.276 1.00 0.00 N ATOM 229 CA GLY A 14 30.688 17.578 -8.880 1.00 0.00 C ATOM 230 C GLY A 14 29.150 17.872 -8.757 1.00 0.00 C ATOM 231 O GLY A 14 28.638 18.395 -9.756 1.00 0.00 O ATOM 0 H GLY A 14 30.435 17.639 -10.970 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.918 16.661 -8.337 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.243 18.383 -8.397 1.00 0.00 H new ATOM 235 N PRO A 15 28.349 17.634 -7.647 1.00 0.00 N ATOM 236 CA PRO A 15 26.903 17.985 -7.629 1.00 0.00 C ATOM 237 C PRO A 15 26.637 19.479 -7.271 1.00 0.00 C ATOM 238 O PRO A 15 27.377 20.067 -6.473 1.00 0.00 O ATOM 239 CB PRO A 15 26.325 16.980 -6.621 1.00 0.00 C ATOM 240 CG PRO A 15 27.441 16.697 -5.619 1.00 0.00 C ATOM 241 CD PRO A 15 28.715 16.825 -6.449 1.00 0.00 C ATOM 0 HA PRO A 15 26.427 17.909 -8.607 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.447 17.390 -6.121 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.009 16.065 -7.121 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.428 17.409 -4.794 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.345 15.702 -5.184 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.505 17.311 -5.877 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.090 15.844 -6.741 1.00 0.00 H new ATOM 249 N GLY A 16 25.564 20.040 -7.869 1.00 0.00 N ATOM 250 CA GLY A 16 25.089 21.421 -7.606 1.00 0.00 C ATOM 251 C GLY A 16 25.978 22.484 -8.275 1.00 0.00 C ATOM 252 O GLY A 16 27.137 22.592 -7.865 1.00 0.00 O ATOM 0 H GLY A 16 24.996 19.544 -8.555 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.066 21.526 -7.969 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.065 21.596 -6.530 1.00 0.00 H new ATOM 256 N CYS A 17 25.450 23.233 -9.269 1.00 0.00 N ATOM 257 CA CYS A 17 26.254 24.160 -10.112 1.00 0.00 C ATOM 258 C CYS A 17 26.706 25.456 -9.312 1.00 0.00 C ATOM 259 O CYS A 17 25.774 26.198 -8.968 1.00 0.00 O ATOM 260 CB CYS A 17 25.472 24.516 -11.383 1.00 0.00 C ATOM 261 SG CYS A 17 25.372 23.063 -12.423 1.00 0.00 S ATOM 0 H CYS A 17 24.460 23.216 -9.512 1.00 0.00 H new ATOM 0 HA CYS A 17 27.173 23.650 -10.402 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.472 24.866 -11.126 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.967 25.328 -11.916 1.00 0.00 H new ATOM 266 N PRO A 18 28.008 25.791 -8.961 1.00 0.00 N ATOM 267 CA PRO A 18 28.343 26.985 -8.135 1.00 0.00 C ATOM 268 C PRO A 18 28.492 28.299 -8.975 1.00 0.00 C ATOM 269 O PRO A 18 27.640 29.180 -8.829 1.00 0.00 O ATOM 270 CB PRO A 18 29.521 26.466 -7.279 1.00 0.00 C ATOM 271 CG PRO A 18 30.290 25.519 -8.199 1.00 0.00 C ATOM 272 CD PRO A 18 29.210 24.925 -9.102 1.00 0.00 C ATOM 0 HA PRO A 18 27.561 27.354 -7.471 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.153 27.286 -6.939 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.164 25.948 -6.389 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.046 26.050 -8.777 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.807 24.745 -7.633 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.546 24.896 -10.139 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.984 23.899 -8.811 1.00 0.00 H new ATOM 280 N THR A 19 29.533 28.405 -9.832 1.00 0.00 N ATOM 281 CA THR A 19 29.830 29.583 -10.685 1.00 0.00 C ATOM 282 C THR A 19 29.301 29.282 -12.118 1.00 0.00 C ATOM 283 O THR A 19 29.351 28.140 -12.595 1.00 0.00 O ATOM 284 CB THR A 19 31.364 29.874 -10.707 1.00 0.00 C ATOM 285 OG1 THR A 19 32.103 28.693 -11.002 1.00 0.00 O ATOM 286 CG2 THR A 19 31.970 30.544 -9.458 1.00 0.00 C ATOM 0 H THR A 19 30.211 27.652 -9.954 1.00 0.00 H new ATOM 0 HA THR A 19 29.339 30.471 -10.286 1.00 0.00 H new ATOM 0 HB THR A 19 31.454 30.619 -11.498 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.061 28.900 -11.012 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.040 30.689 -9.606 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.492 31.510 -9.295 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.807 29.908 -8.588 1.00 0.00 H new ATOM 294 N VAL A 20 28.785 30.339 -12.791 1.00 0.00 N ATOM 295 CA VAL A 20 28.385 30.319 -14.243 1.00 0.00 C ATOM 296 C VAL A 20 28.651 31.740 -14.825 1.00 0.00 C ATOM 297 O VAL A 20 27.768 32.577 -15.039 1.00 0.00 O ATOM 298 CB VAL A 20 26.991 29.673 -14.548 1.00 0.00 C ATOM 299 CG1 VAL A 20 25.736 30.262 -13.847 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.672 29.371 -16.040 1.00 0.00 C ATOM 0 H VAL A 20 28.628 31.244 -12.348 1.00 0.00 H new ATOM 0 HA VAL A 20 29.010 29.612 -14.789 1.00 0.00 H new ATOM 0 HB VAL A 20 27.187 28.723 -14.050 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.851 29.708 -14.160 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.851 30.181 -12.766 1.00 0.00 H new ATOM 0 HG13 VAL A 20 25.624 31.311 -14.122 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.680 28.926 -16.117 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.700 30.298 -16.613 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.413 28.677 -16.437 1.00 0.00 H new ATOM 310 N LYS A 21 29.943 31.862 -15.085 1.00 0.00 N ATOM 311 CA LYS A 21 30.593 33.007 -15.775 1.00 0.00 C ATOM 312 C LYS A 21 30.538 32.836 -17.344 1.00 0.00 C ATOM 313 O LYS A 21 30.389 31.680 -17.767 1.00 0.00 O ATOM 314 CB LYS A 21 32.052 33.185 -15.273 1.00 0.00 C ATOM 315 CG LYS A 21 32.222 33.826 -13.865 1.00 0.00 C ATOM 316 CD LYS A 21 33.670 33.787 -13.349 1.00 0.00 C ATOM 317 CE LYS A 21 33.861 34.455 -11.979 1.00 0.00 C ATOM 318 NZ LYS A 21 35.269 34.361 -11.563 1.00 0.00 N ATOM 0 H LYS A 21 30.613 31.142 -14.816 1.00 0.00 H new ATOM 0 HA LYS A 21 30.039 33.913 -15.531 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.533 32.207 -15.264 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.590 33.798 -15.996 1.00 0.00 H new ATOM 0 HG2 LYS A 21 31.885 34.862 -13.902 1.00 0.00 H new ATOM 0 HG3 LYS A 21 31.577 33.306 -13.157 1.00 0.00 H new ATOM 0 HD2 LYS A 21 33.994 32.748 -13.284 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.317 34.278 -14.075 1.00 0.00 H new ATOM 0 HE2 LYS A 21 33.558 35.501 -12.030 1.00 0.00 H new ATOM 0 HE3 LYS A 21 33.222 33.974 -11.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.388 34.816 -10.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.545 33.361 -11.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.871 34.840 -12.263 1.00 0.00 H new ATOM 332 N PRO A 22 30.665 33.874 -18.263 1.00 0.00 N ATOM 333 CA PRO A 22 30.356 33.715 -19.712 1.00 0.00 C ATOM 334 C PRO A 22 31.507 32.990 -20.447 1.00 0.00 C ATOM 335 O PRO A 22 32.651 33.451 -20.372 1.00 0.00 O ATOM 336 CB PRO A 22 30.091 35.152 -20.203 1.00 0.00 C ATOM 337 CG PRO A 22 29.886 35.951 -18.913 1.00 0.00 C ATOM 338 CD PRO A 22 30.865 35.314 -17.953 1.00 0.00 C ATOM 0 HA PRO A 22 29.491 33.083 -19.910 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.930 35.537 -20.782 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.212 35.199 -20.846 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.096 37.011 -19.058 1.00 0.00 H new ATOM 0 HG3 PRO A 22 28.860 35.876 -18.551 1.00 0.00 H new ATOM 0 HD2 PRO A 22 31.890 35.637 -18.134 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.636 35.548 -16.913 1.00 0.00 H new ATOM 356 N ILE A 24 31.475 28.885 -20.410 1.00 0.00 N ATOM 357 CA ILE A 24 31.078 27.467 -20.145 1.00 0.00 C ATOM 358 C ILE A 24 29.546 27.294 -20.500 1.00 0.00 C ATOM 359 O ILE A 24 28.710 28.154 -20.199 1.00 0.00 O ATOM 360 CB ILE A 24 31.395 26.940 -18.673 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.714 27.422 -17.942 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.311 25.364 -18.579 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.644 27.401 -16.403 1.00 0.00 C ATOM 0 HA ILE A 24 31.699 26.842 -20.787 1.00 0.00 H new ATOM 0 HB ILE A 24 30.597 27.437 -18.122 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.542 26.790 -18.263 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.943 28.437 -18.268 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.534 25.048 -17.560 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.307 25.036 -18.849 1.00 0.00 H new ATOM 0 HG23 ILE A 24 32.034 24.920 -19.263 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.592 27.747 -15.991 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.841 28.057 -16.066 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.449 26.384 -16.061 1.00 0.00 H new ATOM 375 N SER A 25 29.273 26.122 -21.084 1.00 0.00 N ATOM 376 CA SER A 25 27.923 25.568 -21.262 1.00 0.00 C ATOM 377 C SER A 25 27.900 24.312 -20.337 1.00 0.00 C ATOM 378 O SER A 25 28.329 23.226 -20.751 1.00 0.00 O ATOM 379 CB SER A 25 27.795 25.305 -22.771 1.00 0.00 C ATOM 380 OG SER A 25 26.516 24.759 -23.061 1.00 0.00 O ATOM 0 H SER A 25 30.003 25.515 -21.456 1.00 0.00 H new ATOM 0 HA SER A 25 27.072 26.190 -20.984 1.00 0.00 H new ATOM 0 HB2 SER A 25 27.937 26.234 -23.324 1.00 0.00 H new ATOM 0 HB3 SER A 25 28.576 24.617 -23.096 1.00 0.00 H new ATOM 0 HG SER A 25 26.441 24.595 -24.024 1.00 0.00 H new ATOM 386 N LEU A 26 27.450 24.485 -19.062 1.00 0.00 N ATOM 387 CA LEU A 26 27.449 23.401 -18.022 1.00 0.00 C ATOM 388 C LEU A 26 26.324 22.340 -18.308 1.00 0.00 C ATOM 389 O LEU A 26 25.341 22.642 -18.999 1.00 0.00 O ATOM 390 CB LEU A 26 27.335 24.006 -16.571 1.00 0.00 C ATOM 391 CG LEU A 26 28.573 24.706 -15.897 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.729 26.185 -16.339 1.00 0.00 C ATOM 393 CD2 LEU A 26 28.564 24.642 -14.350 1.00 0.00 C ATOM 0 H LEU A 26 27.079 25.372 -18.722 1.00 0.00 H new ATOM 0 HA LEU A 26 28.404 22.878 -18.078 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.524 24.734 -16.589 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.023 23.198 -15.909 1.00 0.00 H new ATOM 0 HG LEU A 26 29.428 24.129 -16.250 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.597 26.622 -15.846 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.865 26.229 -17.420 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.835 26.744 -16.062 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.448 25.146 -13.960 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.669 25.135 -13.971 1.00 0.00 H new ATOM 0 HD23 LEU A 26 28.568 23.600 -14.029 1.00 0.00 H new ATOM 405 N ARG A 27 26.499 21.109 -17.769 1.00 0.00 N ATOM 406 CA ARG A 27 25.437 20.035 -17.796 1.00 0.00 C ATOM 407 C ARG A 27 24.546 20.010 -16.510 1.00 0.00 C ATOM 408 O ARG A 27 24.153 18.966 -15.970 1.00 0.00 O ATOM 409 CB ARG A 27 26.090 18.659 -18.148 1.00 0.00 C ATOM 410 CG ARG A 27 26.599 18.448 -19.601 1.00 0.00 C ATOM 411 CD ARG A 27 25.574 17.941 -20.632 1.00 0.00 C ATOM 412 NE ARG A 27 26.222 17.776 -21.961 1.00 0.00 N ATOM 413 CZ ARG A 27 26.625 16.609 -22.531 1.00 0.00 C ATOM 414 NH1 ARG A 27 26.510 15.387 -21.992 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.181 16.686 -23.726 1.00 0.00 N ATOM 0 H ARG A 27 27.361 20.820 -17.307 1.00 0.00 H new ATOM 0 HA ARG A 27 24.727 20.274 -18.588 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.932 18.506 -17.473 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.361 17.878 -17.932 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.001 19.395 -19.960 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.428 17.741 -19.571 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.156 16.990 -20.303 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.745 18.645 -20.708 1.00 0.00 H new ATOM 0 HE ARG A 27 26.380 18.627 -22.501 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.087 15.274 -21.071 1.00 0.00 H new ATOM 0 HH12 ARG A 27 26.845 14.570 -22.503 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.292 17.593 -24.180 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.500 15.839 -24.196 1.00 0.00 H new ATOM 429 N CYS A 28 24.124 21.233 -16.161 1.00 0.00 N ATOM 430 CA CYS A 28 23.346 21.571 -14.945 1.00 0.00 C ATOM 431 C CYS A 28 21.919 20.951 -14.810 1.00 0.00 C ATOM 432 O CYS A 28 21.635 20.451 -13.716 1.00 0.00 O ATOM 433 CB CYS A 28 23.350 23.103 -14.750 1.00 0.00 C ATOM 434 SG CYS A 28 25.007 23.608 -14.299 1.00 0.00 S ATOM 0 H CYS A 28 24.319 22.052 -16.737 1.00 0.00 H new ATOM 0 HA CYS A 28 23.867 21.076 -14.126 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.037 23.603 -15.666 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.641 23.389 -13.973 1.00 0.00 H new ATOM 439 N GLU A 29 21.060 20.972 -15.863 1.00 0.00 N ATOM 440 CA GLU A 29 19.690 20.385 -15.824 1.00 0.00 C ATOM 441 C GLU A 29 19.468 19.729 -17.194 1.00 0.00 C ATOM 442 O GLU A 29 19.503 20.427 -18.234 1.00 0.00 O ATOM 443 CB GLU A 29 18.577 21.426 -15.511 1.00 0.00 C ATOM 444 CG GLU A 29 18.473 21.891 -14.044 1.00 0.00 C ATOM 445 CD GLU A 29 17.379 22.934 -13.857 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.562 24.142 -14.004 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.183 22.364 -13.510 1.00 0.00 O ATOM 448 OXT GLU A 29 19.255 18.497 -17.230 1.00 0.00 O ATOM 0 H GLU A 29 21.295 21.395 -16.761 1.00 0.00 H new ATOM 0 HA GLU A 29 19.623 19.664 -15.010 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.742 22.303 -16.137 1.00 0.00 H new ATOM 0 HB3 GLU A 29 17.617 21.000 -15.804 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.270 21.032 -13.404 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.429 22.306 -13.726 1.00 0.00 H new