USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 31:sc= 0.256 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 USER MOD Single : A 9 SER OG : rot 37:sc= 0.054 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0431 USER MOD Single : A 21 LYS NZ :NH3+ -137:sc=-0.00195 (180deg=-1.79!) USER MOD Single : A 25 THR OG1 : rot 39:sc= 0.402 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.252 9.839 -18.384 1.00 0.00 N ATOM 2 CA SER A 1 25.739 10.921 -17.509 1.00 0.00 C ATOM 3 C SER A 1 27.132 11.388 -17.981 1.00 0.00 C ATOM 4 O SER A 1 28.037 10.557 -18.126 1.00 0.00 O ATOM 5 CB SER A 1 25.786 10.425 -16.058 1.00 0.00 C ATOM 6 OG SER A 1 26.685 9.332 -15.915 1.00 0.00 O ATOM 0 H1 SER A 1 24.313 9.528 -18.062 1.00 0.00 H new ATOM 0 H2 SER A 1 25.185 10.187 -19.362 1.00 0.00 H new ATOM 0 H3 SER A 1 25.914 9.038 -18.346 1.00 0.00 H new ATOM 0 HA SER A 1 25.059 11.772 -17.561 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.093 11.240 -15.403 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.788 10.121 -15.743 1.00 0.00 H new ATOM 0 HG SER A 1 27.410 9.417 -16.569 1.00 0.00 H new ATOM 14 N LYS A 2 27.279 12.712 -18.200 1.00 0.00 N ATOM 15 CA LYS A 2 28.563 13.346 -18.629 1.00 0.00 C ATOM 16 C LYS A 2 28.604 14.746 -17.969 1.00 0.00 C ATOM 17 O LYS A 2 27.657 15.529 -18.125 1.00 0.00 O ATOM 18 CB LYS A 2 28.721 13.519 -20.167 1.00 0.00 C ATOM 19 CG LYS A 2 28.901 12.224 -20.997 1.00 0.00 C ATOM 20 CD LYS A 2 29.029 12.454 -22.522 1.00 0.00 C ATOM 21 CE LYS A 2 29.204 11.183 -23.380 1.00 0.00 C ATOM 22 NZ LYS A 2 30.580 10.642 -23.381 1.00 0.00 N ATOM 0 H LYS A 2 26.516 13.379 -18.087 1.00 0.00 H new ATOM 0 HA LYS A 2 29.376 12.688 -18.323 1.00 0.00 H new ATOM 0 HB2 LYS A 2 27.843 14.045 -20.542 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.581 14.163 -20.351 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.791 11.702 -20.645 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.051 11.567 -20.811 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.140 12.983 -22.867 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.880 13.111 -22.701 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.523 10.414 -23.015 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.912 11.407 -24.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.618 9.791 -23.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 31.234 11.358 -23.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 30.857 10.396 -22.409 1.00 0.00 H new ATOM 36 N TYR A 3 29.722 15.052 -17.273 1.00 0.00 N ATOM 37 CA TYR A 3 29.935 16.348 -16.586 1.00 0.00 C ATOM 38 C TYR A 3 30.553 17.369 -17.565 1.00 0.00 C ATOM 39 O TYR A 3 31.616 17.079 -18.124 1.00 0.00 O ATOM 40 CB TYR A 3 30.828 16.170 -15.323 1.00 0.00 C ATOM 41 CG TYR A 3 32.372 15.913 -15.433 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.890 14.817 -16.117 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.270 16.814 -14.862 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.254 14.636 -16.235 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.632 16.614 -14.962 1.00 0.00 C ATOM 46 CZ TYR A 3 35.126 15.529 -15.652 1.00 0.00 C ATOM 47 OH TYR A 3 36.478 15.338 -15.757 1.00 0.00 O ATOM 0 H TYR A 3 30.505 14.406 -17.171 1.00 0.00 H new ATOM 0 HA TYR A 3 28.970 16.729 -16.253 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.700 17.067 -14.717 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.409 15.339 -14.755 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.217 14.099 -16.561 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.895 17.679 -14.335 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.639 13.791 -16.787 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.313 17.311 -14.497 1.00 0.00 H new ATOM 0 HH TYR A 3 36.948 16.060 -15.290 1.00 0.00 H new ATOM 57 N GLU A 4 29.912 18.537 -17.698 1.00 0.00 N ATOM 58 CA GLU A 4 30.497 19.716 -18.393 1.00 0.00 C ATOM 59 C GLU A 4 30.733 20.679 -17.197 1.00 0.00 C ATOM 60 O GLU A 4 29.774 21.325 -16.761 1.00 0.00 O ATOM 61 CB GLU A 4 29.605 20.118 -19.618 1.00 0.00 C ATOM 62 CG GLU A 4 29.571 21.597 -20.079 1.00 0.00 C ATOM 63 CD GLU A 4 28.633 21.871 -21.251 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.417 21.596 -21.140 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.108 22.386 -22.285 1.00 0.00 O ATOM 0 H GLU A 4 28.975 18.702 -17.332 1.00 0.00 H new ATOM 0 HA GLU A 4 31.443 19.618 -18.925 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.927 19.517 -20.469 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.581 19.823 -19.388 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.272 22.221 -19.237 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.580 21.901 -20.358 1.00 0.00 H new ATOM 72 N TYR A 5 31.985 20.717 -16.677 1.00 0.00 N ATOM 73 CA TYR A 5 32.382 21.604 -15.555 1.00 0.00 C ATOM 74 C TYR A 5 33.318 22.630 -16.190 1.00 0.00 C ATOM 75 O TYR A 5 34.333 22.270 -16.799 1.00 0.00 O ATOM 76 CB TYR A 5 32.957 20.828 -14.318 1.00 0.00 C ATOM 77 CG TYR A 5 34.451 20.430 -14.095 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.265 19.974 -15.126 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.022 20.594 -12.833 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.622 19.798 -14.928 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.379 20.430 -12.642 1.00 0.00 C ATOM 82 CZ TYR A 5 37.180 20.032 -13.689 1.00 0.00 C ATOM 83 OH TYR A 5 38.530 19.890 -13.506 1.00 0.00 O ATOM 0 H TYR A 5 32.747 20.134 -17.023 1.00 0.00 H new ATOM 0 HA TYR A 5 31.530 22.107 -15.096 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.676 21.417 -13.445 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.394 19.896 -14.268 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.833 19.755 -16.091 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.394 20.853 -11.994 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.248 19.476 -15.747 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.813 20.614 -11.670 1.00 0.00 H new ATOM 0 HH TYR A 5 38.757 20.094 -12.575 1.00 0.00 H new ATOM 93 N THR A 6 32.892 23.890 -16.071 1.00 0.00 N ATOM 94 CA THR A 6 33.495 25.025 -16.798 1.00 0.00 C ATOM 95 C THR A 6 34.299 25.841 -15.754 1.00 0.00 C ATOM 96 O THR A 6 33.796 26.128 -14.658 1.00 0.00 O ATOM 97 CB THR A 6 32.354 25.829 -17.491 1.00 0.00 C ATOM 98 OG1 THR A 6 31.361 24.974 -18.056 1.00 0.00 O ATOM 99 CG2 THR A 6 32.845 26.676 -18.663 1.00 0.00 C ATOM 0 H THR A 6 32.116 24.159 -15.466 1.00 0.00 H new ATOM 0 HA THR A 6 34.179 24.724 -17.591 1.00 0.00 H new ATOM 0 HB THR A 6 31.956 26.453 -16.691 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.664 25.517 -18.479 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.003 27.211 -19.103 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.586 27.393 -18.309 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.297 26.029 -19.415 1.00 0.00 H new ATOM 107 N ILE A 7 35.532 26.225 -16.137 1.00 0.00 N ATOM 108 CA ILE A 7 36.528 26.774 -15.182 1.00 0.00 C ATOM 109 C ILE A 7 37.034 28.054 -15.966 1.00 0.00 C ATOM 110 O ILE A 7 37.893 27.811 -16.824 1.00 0.00 O ATOM 111 CB ILE A 7 37.595 25.687 -14.694 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.032 24.372 -14.008 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.605 26.301 -13.685 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.524 23.258 -14.911 1.00 0.00 C ATOM 0 H ILE A 7 35.867 26.167 -17.099 1.00 0.00 H new ATOM 0 HA ILE A 7 36.155 27.059 -14.198 1.00 0.00 H new ATOM 0 HB ILE A 7 38.048 25.388 -15.639 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.821 23.959 -13.379 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.217 24.663 -13.346 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.317 25.537 -13.372 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.140 27.123 -14.161 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.067 26.674 -12.813 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.172 22.427 -14.300 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.703 23.632 -15.523 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.332 22.916 -15.557 1.00 0.00 H new ATOM 140 N SER A 9 37.507 30.409 -18.833 1.00 0.00 N ATOM 141 CA SER A 9 37.060 30.406 -20.255 1.00 0.00 C ATOM 142 C SER A 9 37.082 28.994 -20.917 1.00 0.00 C ATOM 143 O SER A 9 36.769 28.897 -22.112 1.00 0.00 O ATOM 144 CB SER A 9 37.963 31.399 -21.014 1.00 0.00 C ATOM 145 OG SER A 9 37.789 32.722 -20.519 1.00 0.00 O ATOM 0 HA SER A 9 36.013 30.708 -20.298 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.006 31.101 -20.910 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.728 31.370 -22.078 1.00 0.00 H new ATOM 0 HG SER A 9 37.649 32.693 -19.550 1.00 0.00 H new ATOM 151 N TYR A 10 37.420 27.917 -20.163 1.00 0.00 N ATOM 152 CA TYR A 10 37.704 26.577 -20.726 1.00 0.00 C ATOM 153 C TYR A 10 36.562 25.626 -20.304 1.00 0.00 C ATOM 154 O TYR A 10 36.293 25.502 -19.101 1.00 0.00 O ATOM 155 CB TYR A 10 39.086 26.112 -20.174 1.00 0.00 C ATOM 156 CG TYR A 10 39.859 25.177 -21.122 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.650 23.803 -21.093 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.786 25.704 -22.018 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.355 22.974 -21.943 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.488 24.868 -22.863 1.00 0.00 C ATOM 161 CZ TYR A 10 41.273 23.505 -22.826 1.00 0.00 C ATOM 162 OH TYR A 10 41.971 22.679 -23.667 1.00 0.00 O ATOM 0 H TYR A 10 37.503 27.956 -19.147 1.00 0.00 H new ATOM 0 HA TYR A 10 37.752 26.587 -21.815 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.698 26.991 -19.969 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.932 25.602 -19.223 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.934 23.382 -20.403 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.956 26.770 -22.052 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.188 21.907 -21.917 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.207 25.281 -23.555 1.00 0.00 H new ATOM 0 HH TYR A 10 42.575 23.214 -24.224 1.00 0.00 H new ATOM 172 N THR A 11 35.914 24.960 -21.286 1.00 0.00 N ATOM 173 CA THR A 11 34.778 24.037 -21.045 1.00 0.00 C ATOM 174 C THR A 11 35.415 22.622 -21.025 1.00 0.00 C ATOM 175 O THR A 11 35.930 22.164 -22.054 1.00 0.00 O ATOM 176 CB THR A 11 33.704 24.228 -22.162 1.00 0.00 C ATOM 177 OG1 THR A 11 33.467 25.609 -22.424 1.00 0.00 O ATOM 178 CG2 THR A 11 32.318 23.627 -21.860 1.00 0.00 C ATOM 0 H THR A 11 36.164 25.047 -22.271 1.00 0.00 H new ATOM 0 HA THR A 11 34.250 24.218 -20.109 1.00 0.00 H new ATOM 0 HB THR A 11 34.143 23.698 -23.007 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.792 25.697 -23.129 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.649 23.816 -22.699 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.413 22.552 -21.706 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.910 24.087 -20.960 1.00 0.00 H new ATOM 186 N PHE A 12 35.380 21.988 -19.841 1.00 0.00 N ATOM 187 CA PHE A 12 35.954 20.625 -19.642 1.00 0.00 C ATOM 188 C PHE A 12 34.732 19.675 -19.601 1.00 0.00 C ATOM 189 O PHE A 12 33.900 19.794 -18.691 1.00 0.00 O ATOM 190 CB PHE A 12 36.800 20.537 -18.354 1.00 0.00 C ATOM 191 CG PHE A 12 38.127 21.330 -18.318 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.133 22.655 -17.895 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.340 20.713 -18.604 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.324 23.330 -17.717 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.528 21.400 -18.440 1.00 0.00 C ATOM 196 CZ PHE A 12 40.521 22.704 -17.987 1.00 0.00 C ATOM 0 H PHE A 12 34.963 22.388 -19.001 1.00 0.00 H new ATOM 0 HA PHE A 12 36.643 20.358 -20.443 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.183 20.876 -17.522 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.030 19.487 -18.173 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.198 23.160 -17.704 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.354 19.692 -18.956 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.317 24.351 -17.365 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.466 20.915 -18.667 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.452 23.232 -17.845 1.00 0.00 H new ATOM 206 N ARG A 13 34.616 18.770 -20.600 1.00 0.00 N ATOM 207 CA ARG A 13 33.379 17.961 -20.825 1.00 0.00 C ATOM 208 C ARG A 13 33.811 16.472 -20.977 1.00 0.00 C ATOM 209 O ARG A 13 34.585 16.176 -21.896 1.00 0.00 O ATOM 210 CB ARG A 13 32.505 18.416 -22.040 1.00 0.00 C ATOM 211 CG ARG A 13 32.201 19.912 -22.334 1.00 0.00 C ATOM 212 CD ARG A 13 31.366 20.221 -23.599 1.00 0.00 C ATOM 213 NE ARG A 13 29.922 19.863 -23.499 1.00 0.00 N ATOM 214 CZ ARG A 13 29.002 19.946 -24.494 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.229 20.367 -25.748 1.00 0.00 N ATOM 216 NH2 ARG A 13 27.768 19.579 -24.201 1.00 0.00 N ATOM 0 H ARG A 13 35.362 18.576 -21.268 1.00 0.00 H new ATOM 0 HA ARG A 13 32.729 18.109 -19.963 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.979 18.012 -22.934 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.542 17.916 -21.936 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.678 20.328 -21.473 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.150 20.441 -22.416 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.447 21.285 -23.820 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.801 19.686 -24.444 1.00 0.00 H new ATOM 0 HE ARG A 13 29.593 19.523 -22.595 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.165 20.662 -26.025 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.465 20.392 -26.424 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.543 19.252 -23.262 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.040 19.623 -24.914 1.00 0.00 H new ATOM 230 N GLY A 14 33.309 15.574 -20.098 1.00 0.00 N ATOM 231 CA GLY A 14 33.609 14.117 -20.160 1.00 0.00 C ATOM 232 C GLY A 14 32.733 13.191 -19.228 1.00 0.00 C ATOM 233 O GLY A 14 31.651 13.684 -18.890 1.00 0.00 O ATOM 0 H GLY A 14 32.689 15.832 -19.330 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.485 13.784 -21.190 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.658 13.971 -19.902 1.00 0.00 H new ATOM 237 N PRO A 15 33.064 11.914 -18.777 1.00 0.00 N ATOM 238 CA PRO A 15 32.156 11.103 -17.905 1.00 0.00 C ATOM 239 C PRO A 15 32.350 11.350 -16.366 1.00 0.00 C ATOM 240 O PRO A 15 33.406 11.839 -15.950 1.00 0.00 O ATOM 241 CB PRO A 15 32.478 9.674 -18.380 1.00 0.00 C ATOM 242 CG PRO A 15 33.963 9.674 -18.709 1.00 0.00 C ATOM 243 CD PRO A 15 34.205 11.079 -19.261 1.00 0.00 C ATOM 0 HA PRO A 15 31.102 11.360 -18.005 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.249 8.943 -17.605 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.883 9.409 -19.254 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.570 9.480 -17.825 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.212 8.906 -19.442 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.157 11.478 -18.910 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.246 11.069 -20.350 1.00 0.00 H new ATOM 251 N GLY A 16 31.336 10.964 -15.559 1.00 0.00 N ATOM 252 CA GLY A 16 31.386 11.020 -14.081 1.00 0.00 C ATOM 253 C GLY A 16 30.911 12.391 -13.588 1.00 0.00 C ATOM 254 O GLY A 16 31.558 13.385 -13.930 1.00 0.00 O ATOM 0 H GLY A 16 30.453 10.602 -15.919 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.758 10.236 -13.658 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.403 10.834 -13.737 1.00 0.00 H new ATOM 258 N CYS A 17 29.813 12.422 -12.809 1.00 0.00 N ATOM 259 CA CYS A 17 29.218 13.685 -12.285 1.00 0.00 C ATOM 260 C CYS A 17 29.624 13.935 -10.771 1.00 0.00 C ATOM 261 O CYS A 17 28.805 13.583 -9.909 1.00 0.00 O ATOM 262 CB CYS A 17 27.709 13.740 -12.602 1.00 0.00 C ATOM 263 SG CYS A 17 27.394 13.663 -14.371 1.00 0.00 S ATOM 0 H CYS A 17 29.310 11.583 -12.522 1.00 0.00 H new ATOM 0 HA CYS A 17 29.642 14.543 -12.806 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.203 12.911 -12.106 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.286 14.659 -12.197 1.00 0.00 H new ATOM 268 N PRO A 18 30.800 14.567 -10.375 1.00 0.00 N ATOM 269 CA PRO A 18 31.083 14.967 -8.966 1.00 0.00 C ATOM 270 C PRO A 18 30.434 16.342 -8.557 1.00 0.00 C ATOM 271 O PRO A 18 29.834 17.026 -9.394 1.00 0.00 O ATOM 272 CB PRO A 18 32.632 14.914 -8.970 1.00 0.00 C ATOM 273 CG PRO A 18 33.092 15.352 -10.359 1.00 0.00 C ATOM 274 CD PRO A 18 31.973 14.836 -11.252 1.00 0.00 C ATOM 0 HA PRO A 18 30.640 14.331 -8.200 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.042 15.571 -8.203 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.984 13.907 -8.748 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.201 16.434 -10.428 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.056 14.917 -10.623 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.721 15.571 -12.017 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.282 13.929 -11.771 1.00 0.00 H new ATOM 282 N THR A 19 30.592 16.728 -7.266 1.00 0.00 N ATOM 283 CA THR A 19 30.269 18.088 -6.739 1.00 0.00 C ATOM 284 C THR A 19 31.342 19.147 -7.152 1.00 0.00 C ATOM 285 O THR A 19 32.485 18.781 -7.457 1.00 0.00 O ATOM 286 CB THR A 19 30.098 18.034 -5.183 1.00 0.00 C ATOM 287 OG1 THR A 19 31.009 17.143 -4.546 1.00 0.00 O ATOM 288 CG2 THR A 19 28.680 17.753 -4.711 1.00 0.00 C ATOM 0 H THR A 19 30.952 16.099 -6.548 1.00 0.00 H new ATOM 0 HA THR A 19 29.327 18.405 -7.186 1.00 0.00 H new ATOM 0 HB THR A 19 30.339 19.051 -4.874 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.855 17.154 -3.578 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.656 17.734 -3.621 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.014 18.535 -5.075 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.352 16.788 -5.098 1.00 0.00 H new ATOM 296 N VAL A 20 30.954 20.453 -7.128 1.00 0.00 N ATOM 297 CA VAL A 20 31.863 21.583 -7.493 1.00 0.00 C ATOM 298 C VAL A 20 31.753 22.772 -6.470 1.00 0.00 C ATOM 299 O VAL A 20 30.705 22.973 -5.843 1.00 0.00 O ATOM 300 CB VAL A 20 31.775 22.034 -9.018 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.386 21.024 -10.018 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.403 22.551 -9.539 1.00 0.00 C ATOM 0 H VAL A 20 30.016 20.752 -6.859 1.00 0.00 H new ATOM 0 HA VAL A 20 32.876 21.191 -7.406 1.00 0.00 H new ATOM 0 HB VAL A 20 32.409 22.920 -8.983 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.284 21.409 -11.032 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.442 20.879 -9.790 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.863 20.071 -9.938 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.492 22.822 -10.591 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.653 21.768 -9.428 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.102 23.426 -8.963 1.00 0.00 H new ATOM 312 N LYS A 21 32.867 23.534 -6.336 1.00 0.00 N ATOM 313 CA LYS A 21 32.992 24.718 -5.452 1.00 0.00 C ATOM 314 C LYS A 21 32.331 26.036 -6.037 1.00 0.00 C ATOM 315 O LYS A 21 32.056 25.992 -7.245 1.00 0.00 O ATOM 316 CB LYS A 21 34.502 24.889 -5.080 1.00 0.00 C ATOM 317 CG LYS A 21 35.671 25.162 -6.075 1.00 0.00 C ATOM 318 CD LYS A 21 35.610 26.436 -6.962 1.00 0.00 C ATOM 319 CE LYS A 21 36.948 27.015 -7.478 1.00 0.00 C ATOM 320 NZ LYS A 21 37.610 26.223 -8.534 1.00 0.00 N ATOM 0 H LYS A 21 33.724 23.337 -6.853 1.00 0.00 H new ATOM 0 HA LYS A 21 32.413 24.541 -4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.535 25.705 -4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.777 23.979 -4.547 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.594 25.205 -5.497 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.749 24.300 -6.738 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.985 26.213 -7.827 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.103 27.216 -6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.768 28.020 -7.859 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.633 27.112 -6.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.630 26.168 -8.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.208 25.264 -8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.459 26.679 -9.456 1.00 0.00 H new ATOM 334 N PRO A 22 32.067 27.224 -5.345 1.00 0.00 N ATOM 335 CA PRO A 22 31.395 28.401 -5.974 1.00 0.00 C ATOM 336 C PRO A 22 32.327 29.110 -7.000 1.00 0.00 C ATOM 337 O PRO A 22 33.483 29.391 -6.668 1.00 0.00 O ATOM 338 CB PRO A 22 30.979 29.278 -4.785 1.00 0.00 C ATOM 339 CG PRO A 22 31.926 28.931 -3.641 1.00 0.00 C ATOM 340 CD PRO A 22 32.277 27.469 -3.891 1.00 0.00 C ATOM 0 HA PRO A 22 30.525 28.134 -6.574 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.049 30.336 -5.039 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.944 29.085 -4.504 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.814 29.563 -3.651 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.448 29.068 -2.671 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.310 27.265 -3.609 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.647 26.811 -3.292 1.00 0.00 H new ATOM 358 N VAL A 24 32.887 27.457 -10.300 1.00 0.00 N ATOM 359 CA VAL A 24 32.692 26.261 -11.184 1.00 0.00 C ATOM 360 C VAL A 24 31.227 25.768 -10.892 1.00 0.00 C ATOM 361 O VAL A 24 30.873 25.567 -9.723 1.00 0.00 O ATOM 362 CB VAL A 24 33.775 25.131 -10.923 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.682 23.911 -11.897 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.269 25.579 -10.896 1.00 0.00 C ATOM 0 HA VAL A 24 32.825 26.516 -12.235 1.00 0.00 H new ATOM 0 HB VAL A 24 33.491 24.843 -9.911 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.458 23.187 -11.648 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.703 23.442 -11.800 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.820 24.253 -12.923 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.905 24.714 -10.709 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.533 26.023 -11.856 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.414 26.314 -10.104 1.00 0.00 H new ATOM 374 N THR A 25 30.426 25.574 -11.959 1.00 0.00 N ATOM 375 CA THR A 25 29.026 25.140 -11.876 1.00 0.00 C ATOM 376 C THR A 25 28.906 24.120 -13.041 1.00 0.00 C ATOM 377 O THR A 25 28.859 24.463 -14.229 1.00 0.00 O ATOM 378 CB THR A 25 28.014 26.297 -12.043 1.00 0.00 C ATOM 379 OG1 THR A 25 28.321 27.070 -13.197 1.00 0.00 O ATOM 380 CG2 THR A 25 27.811 27.246 -10.846 1.00 0.00 C ATOM 0 H THR A 25 30.744 25.718 -12.917 1.00 0.00 H new ATOM 0 HA THR A 25 28.788 24.725 -10.896 1.00 0.00 H new ATOM 0 HB THR A 25 27.065 25.769 -12.137 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.618 26.477 -13.919 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.075 28.007 -11.106 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.457 26.677 -9.986 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.757 27.726 -10.598 1.00 0.00 H new ATOM 388 N ILE A 26 28.802 22.861 -12.614 1.00 0.00 N ATOM 389 CA ILE A 26 28.720 21.637 -13.455 1.00 0.00 C ATOM 390 C ILE A 26 27.368 21.521 -14.254 1.00 0.00 C ATOM 391 O ILE A 26 26.383 22.191 -13.916 1.00 0.00 O ATOM 392 CB ILE A 26 29.114 20.446 -12.455 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.837 19.233 -13.155 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.955 19.899 -11.529 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.958 18.588 -12.301 1.00 0.00 C ATOM 0 H ILE A 26 28.770 22.641 -11.618 1.00 0.00 H new ATOM 0 HA ILE A 26 29.410 21.628 -14.298 1.00 0.00 H new ATOM 0 HB ILE A 26 29.821 20.954 -11.799 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.095 18.472 -13.397 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.264 19.573 -14.099 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.341 19.098 -10.898 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.579 20.707 -10.901 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.145 19.515 -12.149 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.406 17.761 -12.853 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.722 19.333 -12.081 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.536 18.215 -11.368 1.00 0.00 H new ATOM 407 N ARG A 27 27.356 20.641 -15.276 1.00 0.00 N ATOM 408 CA ARG A 27 26.132 20.203 -15.982 1.00 0.00 C ATOM 409 C ARG A 27 26.421 18.713 -16.214 1.00 0.00 C ATOM 410 O ARG A 27 27.299 18.310 -16.977 1.00 0.00 O ATOM 411 CB ARG A 27 25.864 20.972 -17.282 1.00 0.00 C ATOM 412 CG ARG A 27 24.610 20.642 -18.096 1.00 0.00 C ATOM 413 CD ARG A 27 24.383 21.526 -19.328 1.00 0.00 C ATOM 414 NE ARG A 27 23.148 21.096 -20.031 1.00 0.00 N ATOM 415 CZ ARG A 27 22.554 21.730 -21.076 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.978 22.861 -21.660 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.456 21.182 -21.561 1.00 0.00 N ATOM 0 H ARG A 27 28.205 20.209 -15.639 1.00 0.00 H new ATOM 0 HA ARG A 27 25.219 20.391 -15.416 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.826 22.033 -17.035 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.726 20.828 -17.933 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.669 19.603 -18.420 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.740 20.724 -17.444 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.297 22.570 -19.028 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.238 21.457 -20.000 1.00 0.00 H new ATOM 0 HE ARG A 27 22.702 20.242 -19.697 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.821 23.325 -21.322 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.457 23.257 -22.442 1.00 0.00 H new ATOM 0 HH21 ARG A 27 21.092 20.322 -21.151 1.00 0.00 H new ATOM 0 HH22 ARG A 27 20.972 21.619 -22.345 1.00 0.00 H new ATOM 431 N CYS A 28 25.579 17.948 -15.554 1.00 0.00 N ATOM 432 CA CYS A 28 25.492 16.481 -15.740 1.00 0.00 C ATOM 433 C CYS A 28 24.367 16.217 -16.767 1.00 0.00 C ATOM 434 O CYS A 28 23.208 16.576 -16.522 1.00 0.00 O ATOM 435 CB CYS A 28 25.234 15.782 -14.403 1.00 0.00 C ATOM 436 SG CYS A 28 25.450 14.015 -14.613 1.00 0.00 S ATOM 0 H CYS A 28 24.922 18.311 -14.863 1.00 0.00 H new ATOM 0 HA CYS A 28 26.431 16.074 -16.115 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.921 16.157 -13.644 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.224 15.998 -14.054 1.00 0.00 H new ATOM 441 N GLU A 29 24.752 15.640 -17.924 1.00 0.00 N ATOM 442 CA GLU A 29 23.881 15.527 -19.132 1.00 0.00 C ATOM 443 C GLU A 29 22.950 14.309 -18.992 1.00 0.00 C ATOM 444 O GLU A 29 23.443 13.181 -18.773 1.00 0.00 O ATOM 445 CB GLU A 29 24.716 15.412 -20.444 1.00 0.00 C ATOM 446 CG GLU A 29 25.393 16.703 -20.956 1.00 0.00 C ATOM 447 CD GLU A 29 26.212 16.457 -22.216 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.619 16.381 -23.314 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.452 16.339 -22.114 1.00 0.00 O ATOM 450 OXT GLU A 29 21.717 14.488 -19.102 1.00 0.00 O ATOM 0 H GLU A 29 25.679 15.235 -18.056 1.00 0.00 H new ATOM 0 HA GLU A 29 23.287 16.439 -19.199 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.491 14.661 -20.289 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.062 15.037 -21.231 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.631 17.455 -21.160 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.039 17.107 -20.177 1.00 0.00 H new