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 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 USER MOD Single : A 9 SER OG : rot -33:sc= 0.0548 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= 0.0415 USER MOD Single : A 21 LYS NZ :NH3+ -168:sc= -0.0988 (180deg=-0.287) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.393 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.784 9.444 -18.007 1.00 0.00 N ATOM 2 CA SER A 1 26.125 10.676 -17.271 1.00 0.00 C ATOM 3 C SER A 1 27.512 11.179 -17.727 1.00 0.00 C ATOM 4 O SER A 1 28.479 10.406 -17.732 1.00 0.00 O ATOM 5 CB SER A 1 26.136 10.389 -15.765 1.00 0.00 C ATOM 6 OG SER A 1 24.843 9.995 -15.325 1.00 0.00 O ATOM 0 H1 SER A 1 24.850 9.104 -17.701 1.00 0.00 H new ATOM 0 H2 SER A 1 25.762 9.644 -19.027 1.00 0.00 H new ATOM 0 H3 SER A 1 26.499 8.714 -17.812 1.00 0.00 H new ATOM 0 HA SER A 1 25.381 11.445 -17.479 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.857 9.602 -15.544 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.457 11.278 -15.222 1.00 0.00 H new ATOM 0 HG SER A 1 24.866 9.814 -14.362 1.00 0.00 H new ATOM 14 N LYS A 2 27.584 12.477 -18.091 1.00 0.00 N ATOM 15 CA LYS A 2 28.833 13.153 -18.556 1.00 0.00 C ATOM 16 C LYS A 2 28.879 14.578 -17.948 1.00 0.00 C ATOM 17 O LYS A 2 27.928 15.340 -18.155 1.00 0.00 O ATOM 18 CB LYS A 2 29.035 13.148 -20.102 1.00 0.00 C ATOM 19 CG LYS A 2 27.983 13.769 -21.075 1.00 0.00 C ATOM 20 CD LYS A 2 28.320 13.738 -22.591 1.00 0.00 C ATOM 21 CE LYS A 2 28.057 12.430 -23.379 1.00 0.00 C ATOM 22 NZ LYS A 2 26.631 12.191 -23.682 1.00 0.00 N ATOM 0 H LYS A 2 26.775 13.098 -18.073 1.00 0.00 H new ATOM 0 HA LYS A 2 29.681 12.572 -18.195 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.981 13.653 -20.297 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.162 12.107 -20.399 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.037 13.249 -20.928 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.824 14.807 -20.784 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.754 14.535 -23.073 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.376 13.985 -22.701 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.617 12.462 -24.314 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.443 11.588 -22.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.533 11.300 -24.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.093 12.129 -22.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.262 12.976 -24.256 1.00 0.00 H new ATOM 36 N TYR A 3 29.983 14.916 -17.241 1.00 0.00 N ATOM 37 CA TYR A 3 30.170 16.235 -16.586 1.00 0.00 C ATOM 38 C TYR A 3 30.769 17.244 -17.587 1.00 0.00 C ATOM 39 O TYR A 3 31.837 16.960 -18.139 1.00 0.00 O ATOM 40 CB TYR A 3 31.070 16.116 -15.318 1.00 0.00 C ATOM 41 CG TYR A 3 32.620 15.876 -15.405 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.157 14.807 -16.116 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.506 16.753 -14.781 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.523 14.637 -16.224 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.870 16.556 -14.861 1.00 0.00 C ATOM 46 CZ TYR A 3 35.381 15.504 -15.588 1.00 0.00 C ATOM 47 OH TYR A 3 36.736 15.324 -15.680 1.00 0.00 O ATOM 0 H TYR A 3 30.771 14.282 -17.108 1.00 0.00 H new ATOM 0 HA TYR A 3 29.193 16.596 -16.264 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.928 17.033 -14.747 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.661 15.302 -14.720 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.494 14.099 -16.591 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.121 17.597 -14.228 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.919 13.821 -16.810 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.541 17.231 -14.350 1.00 0.00 H new ATOM 0 HH TYR A 3 37.194 16.026 -15.173 1.00 0.00 H new ATOM 57 N GLU A 4 30.106 18.397 -17.750 1.00 0.00 N ATOM 58 CA GLU A 4 30.672 19.567 -18.473 1.00 0.00 C ATOM 59 C GLU A 4 30.880 20.567 -17.299 1.00 0.00 C ATOM 60 O GLU A 4 29.898 21.184 -16.873 1.00 0.00 O ATOM 61 CB GLU A 4 29.795 19.913 -19.725 1.00 0.00 C ATOM 62 CG GLU A 4 29.746 21.378 -20.228 1.00 0.00 C ATOM 63 CD GLU A 4 28.831 21.605 -21.427 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.621 21.295 -21.346 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.318 22.119 -22.457 1.00 0.00 O ATOM 0 H GLU A 4 29.165 18.555 -17.390 1.00 0.00 H new ATOM 0 HA GLU A 4 31.625 19.476 -18.995 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.143 19.293 -20.551 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.772 19.607 -19.505 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.417 22.019 -19.410 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.756 21.692 -20.493 1.00 0.00 H new ATOM 72 N TYR A 5 32.131 20.664 -16.782 1.00 0.00 N ATOM 73 CA TYR A 5 32.475 21.518 -15.616 1.00 0.00 C ATOM 74 C TYR A 5 33.395 22.583 -16.205 1.00 0.00 C ATOM 75 O TYR A 5 34.529 22.295 -16.601 1.00 0.00 O ATOM 76 CB TYR A 5 33.035 20.698 -14.404 1.00 0.00 C ATOM 77 CG TYR A 5 34.542 20.365 -14.163 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.355 19.849 -15.166 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.097 20.549 -12.898 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.703 19.637 -14.944 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.443 20.332 -12.677 1.00 0.00 C ATOM 82 CZ TYR A 5 37.247 19.880 -13.701 1.00 0.00 C ATOM 83 OH TYR A 5 38.585 19.680 -13.486 1.00 0.00 O ATOM 0 H TYR A 5 32.929 20.153 -17.161 1.00 0.00 H new ATOM 0 HA TYR A 5 31.613 21.991 -15.146 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.698 21.220 -13.509 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.517 19.739 -14.428 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.929 19.611 -16.129 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.467 20.865 -12.080 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.331 19.280 -15.747 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.866 20.517 -11.701 1.00 0.00 H new ATOM 0 HH TYR A 5 38.803 19.900 -12.556 1.00 0.00 H new ATOM 93 N THR A 6 32.827 23.789 -16.291 1.00 0.00 N ATOM 94 CA THR A 6 33.396 24.912 -17.059 1.00 0.00 C ATOM 95 C THR A 6 34.170 25.797 -16.053 1.00 0.00 C ATOM 96 O THR A 6 33.605 26.215 -15.034 1.00 0.00 O ATOM 97 CB THR A 6 32.234 25.652 -17.788 1.00 0.00 C ATOM 98 OG1 THR A 6 31.248 24.750 -18.291 1.00 0.00 O ATOM 99 CG2 THR A 6 32.705 26.427 -19.015 1.00 0.00 C ATOM 0 H THR A 6 31.949 24.021 -15.826 1.00 0.00 H new ATOM 0 HA THR A 6 34.093 24.597 -17.836 1.00 0.00 H new ATOM 0 HB THR A 6 31.830 26.316 -17.024 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.539 25.257 -18.738 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.853 26.922 -19.482 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.439 27.175 -18.714 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.160 25.739 -19.727 1.00 0.00 H new ATOM 107 N ILE A 7 35.449 26.061 -16.376 1.00 0.00 N ATOM 108 CA ILE A 7 36.422 26.650 -15.416 1.00 0.00 C ATOM 109 C ILE A 7 36.712 28.070 -16.038 1.00 0.00 C ATOM 110 O ILE A 7 37.641 28.105 -16.856 1.00 0.00 O ATOM 111 CB ILE A 7 37.674 25.734 -15.071 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.481 24.174 -15.065 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.435 26.202 -13.795 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.403 23.398 -14.284 1.00 0.00 C ATOM 0 H ILE A 7 35.842 25.877 -17.299 1.00 0.00 H new ATOM 0 HA ILE A 7 36.030 26.738 -14.403 1.00 0.00 H new ATOM 0 HB ILE A 7 38.290 25.903 -15.955 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.350 23.890 -16.109 1.00 0.00 H new ATOM 0 HG13 ILE A 7 38.435 23.761 -14.739 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.279 25.538 -13.611 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.799 27.219 -13.941 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.760 26.177 -12.939 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.515 22.330 -14.473 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.516 23.592 -13.217 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.414 23.722 -14.608 1.00 0.00 H new ATOM 140 N SER A 9 36.673 30.406 -18.729 1.00 0.00 N ATOM 141 CA SER A 9 36.294 30.302 -20.165 1.00 0.00 C ATOM 142 C SER A 9 36.515 28.889 -20.780 1.00 0.00 C ATOM 143 O SER A 9 36.112 28.677 -21.931 1.00 0.00 O ATOM 144 CB SER A 9 37.106 31.356 -20.935 1.00 0.00 C ATOM 145 OG SER A 9 38.500 31.082 -20.863 1.00 0.00 O ATOM 0 HA SER A 9 35.221 30.478 -20.245 1.00 0.00 H new ATOM 0 HB2 SER A 9 36.789 31.373 -21.978 1.00 0.00 H new ATOM 0 HB3 SER A 9 36.905 32.346 -20.524 1.00 0.00 H new ATOM 0 HG SER A 9 38.707 30.665 -20.001 1.00 0.00 H new ATOM 151 N TYR A 10 37.144 27.951 -20.031 1.00 0.00 N ATOM 152 CA TYR A 10 37.622 26.648 -20.551 1.00 0.00 C ATOM 153 C TYR A 10 36.529 25.584 -20.295 1.00 0.00 C ATOM 154 O TYR A 10 36.091 25.444 -19.145 1.00 0.00 O ATOM 155 CB TYR A 10 38.947 26.291 -19.808 1.00 0.00 C ATOM 156 CG TYR A 10 39.968 25.526 -20.669 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.904 24.144 -20.797 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.978 26.222 -21.324 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.832 23.472 -21.567 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.905 25.544 -22.091 1.00 0.00 C ATOM 161 CZ TYR A 10 41.832 24.171 -22.213 1.00 0.00 C ATOM 162 OH TYR A 10 42.752 23.502 -22.976 1.00 0.00 O ATOM 0 H TYR A 10 37.336 28.080 -19.038 1.00 0.00 H new ATOM 0 HA TYR A 10 37.816 26.689 -21.623 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.408 27.211 -19.449 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.708 25.691 -18.930 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.125 23.593 -20.292 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.038 27.296 -21.233 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.776 22.398 -21.664 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.689 26.089 -22.596 1.00 0.00 H new ATOM 0 HH TYR A 10 43.385 24.143 -23.361 1.00 0.00 H new ATOM 172 N THR A 11 36.107 24.839 -21.341 1.00 0.00 N ATOM 173 CA THR A 11 35.000 23.858 -21.245 1.00 0.00 C ATOM 174 C THR A 11 35.702 22.478 -21.130 1.00 0.00 C ATOM 175 O THR A 11 36.336 22.029 -22.094 1.00 0.00 O ATOM 176 CB THR A 11 34.074 23.993 -22.497 1.00 0.00 C ATOM 177 OG1 THR A 11 33.870 25.357 -22.863 1.00 0.00 O ATOM 178 CG2 THR A 11 32.662 23.404 -22.343 1.00 0.00 C ATOM 0 H THR A 11 36.521 24.899 -22.271 1.00 0.00 H new ATOM 0 HA THR A 11 34.344 24.010 -20.388 1.00 0.00 H new ATOM 0 HB THR A 11 34.621 23.425 -23.249 1.00 0.00 H new ATOM 0 HG1 THR A 11 33.288 25.401 -23.650 1.00 0.00 H new ATOM 0 HG21 THR A 11 32.104 23.551 -23.268 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.734 22.338 -22.128 1.00 0.00 H new ATOM 0 HG23 THR A 11 32.146 23.905 -21.524 1.00 0.00 H new ATOM 186 N PHE A 12 35.586 21.858 -19.944 1.00 0.00 N ATOM 187 CA PHE A 12 36.098 20.475 -19.698 1.00 0.00 C ATOM 188 C PHE A 12 34.855 19.556 -19.709 1.00 0.00 C ATOM 189 O PHE A 12 33.962 19.748 -18.873 1.00 0.00 O ATOM 190 CB PHE A 12 36.834 20.374 -18.337 1.00 0.00 C ATOM 191 CG PHE A 12 38.207 21.064 -18.175 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.279 22.443 -18.014 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.362 20.309 -17.982 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.461 23.046 -17.640 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.539 20.918 -17.594 1.00 0.00 C ATOM 196 CZ PHE A 12 40.580 22.283 -17.401 1.00 0.00 C ATOM 0 H PHE A 12 35.143 22.284 -19.130 1.00 0.00 H new ATOM 0 HA PHE A 12 36.823 20.189 -20.460 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.170 20.779 -17.573 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.969 19.316 -18.114 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.400 23.048 -18.184 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.337 19.240 -18.137 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.508 24.120 -17.534 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.428 20.325 -17.441 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.491 22.753 -17.062 1.00 0.00 H new ATOM 206 N ARG A 13 34.803 18.580 -20.642 1.00 0.00 N ATOM 207 CA ARG A 13 33.576 17.764 -20.887 1.00 0.00 C ATOM 208 C ARG A 13 34.031 16.281 -21.015 1.00 0.00 C ATOM 209 O ARG A 13 34.815 15.979 -21.925 1.00 0.00 O ATOM 210 CB ARG A 13 32.728 18.199 -22.127 1.00 0.00 C ATOM 211 CG ARG A 13 32.411 19.685 -22.437 1.00 0.00 C ATOM 212 CD ARG A 13 31.601 19.977 -23.722 1.00 0.00 C ATOM 213 NE ARG A 13 30.160 19.598 -23.654 1.00 0.00 N ATOM 214 CZ ARG A 13 29.311 19.471 -24.706 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.618 19.664 -25.997 1.00 0.00 N ATOM 216 NH2 ARG A 13 28.067 19.125 -24.433 1.00 0.00 N ATOM 0 H ARG A 13 35.591 18.332 -21.241 1.00 0.00 H new ATOM 0 HA ARG A 13 32.900 17.916 -20.046 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.232 17.797 -23.006 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.770 17.686 -22.046 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.863 20.098 -21.590 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.355 20.226 -22.501 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.672 21.042 -23.945 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.063 19.446 -24.554 1.00 0.00 H new ATOM 0 HE ARG A 13 29.775 19.417 -22.727 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.566 19.932 -26.261 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.904 19.542 -26.715 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.782 18.966 -23.467 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.390 19.016 -25.188 1.00 0.00 H new ATOM 230 N GLY A 14 33.539 15.393 -20.122 1.00 0.00 N ATOM 231 CA GLY A 14 33.856 13.940 -20.159 1.00 0.00 C ATOM 232 C GLY A 14 33.003 13.028 -19.193 1.00 0.00 C ATOM 233 O GLY A 14 31.922 13.518 -18.851 1.00 0.00 O ATOM 0 H GLY A 14 32.915 15.657 -19.359 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.720 13.583 -21.180 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.910 13.811 -19.914 1.00 0.00 H new ATOM 237 N PRO A 15 33.353 11.766 -18.718 1.00 0.00 N ATOM 238 CA PRO A 15 32.469 10.974 -17.807 1.00 0.00 C ATOM 239 C PRO A 15 32.674 11.291 -16.283 1.00 0.00 C ATOM 240 O PRO A 15 33.719 11.828 -15.899 1.00 0.00 O ATOM 241 CB PRO A 15 32.811 9.533 -18.228 1.00 0.00 C ATOM 242 CG PRO A 15 34.291 9.547 -18.582 1.00 0.00 C ATOM 243 CD PRO A 15 34.497 10.932 -19.195 1.00 0.00 C ATOM 0 HA PRO A 15 31.408 11.204 -17.906 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.609 8.831 -17.420 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.208 9.221 -19.080 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.916 9.401 -17.701 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.543 8.754 -19.287 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.449 11.360 -18.882 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.514 10.879 -20.284 1.00 0.00 H new ATOM 251 N GLY A 16 31.680 10.911 -15.450 1.00 0.00 N ATOM 252 CA GLY A 16 31.748 11.019 -13.976 1.00 0.00 C ATOM 253 C GLY A 16 31.235 12.388 -13.517 1.00 0.00 C ATOM 254 O GLY A 16 31.864 13.392 -13.866 1.00 0.00 O ATOM 0 H GLY A 16 30.801 10.517 -15.785 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.153 10.228 -13.519 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.776 10.878 -13.642 1.00 0.00 H new ATOM 258 N CYS A 17 30.123 12.405 -12.756 1.00 0.00 N ATOM 259 CA CYS A 17 29.495 13.659 -12.251 1.00 0.00 C ATOM 260 C CYS A 17 29.863 13.909 -10.728 1.00 0.00 C ATOM 261 O CYS A 17 29.032 13.538 -9.886 1.00 0.00 O ATOM 262 CB CYS A 17 27.993 13.685 -12.598 1.00 0.00 C ATOM 263 SG CYS A 17 27.713 13.602 -14.373 1.00 0.00 S ATOM 0 H CYS A 17 29.631 11.558 -12.471 1.00 0.00 H new ATOM 0 HA CYS A 17 29.912 14.525 -12.765 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.494 12.847 -12.112 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.545 14.596 -12.202 1.00 0.00 H new ATOM 268 N PRO A 18 31.020 14.556 -10.305 1.00 0.00 N ATOM 269 CA PRO A 18 31.266 14.948 -8.887 1.00 0.00 C ATOM 270 C PRO A 18 30.584 16.303 -8.477 1.00 0.00 C ATOM 271 O PRO A 18 30.050 17.020 -9.332 1.00 0.00 O ATOM 272 CB PRO A 18 32.814 14.937 -8.855 1.00 0.00 C ATOM 273 CG PRO A 18 33.296 15.382 -10.234 1.00 0.00 C ATOM 274 CD PRO A 18 32.207 14.851 -11.155 1.00 0.00 C ATOM 0 HA PRO A 18 30.820 14.289 -8.142 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.188 15.608 -8.082 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.187 13.940 -8.620 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.390 16.466 -10.300 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.272 14.962 -10.477 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.959 15.585 -11.922 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.544 13.952 -11.672 1.00 0.00 H new ATOM 282 N THR A 19 30.648 16.639 -7.164 1.00 0.00 N ATOM 283 CA THR A 19 30.282 17.978 -6.613 1.00 0.00 C ATOM 284 C THR A 19 31.378 19.047 -6.904 1.00 0.00 C ATOM 285 O THR A 19 32.554 18.694 -7.074 1.00 0.00 O ATOM 286 CB THR A 19 29.991 17.880 -5.080 1.00 0.00 C ATOM 287 OG1 THR A 19 30.814 16.932 -4.404 1.00 0.00 O ATOM 288 CG2 THR A 19 28.530 17.639 -4.736 1.00 0.00 C ATOM 0 H THR A 19 30.958 15.984 -6.446 1.00 0.00 H new ATOM 0 HA THR A 19 29.373 18.304 -7.119 1.00 0.00 H new ATOM 0 HB THR A 19 30.249 18.874 -4.714 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.584 16.920 -3.451 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.415 17.584 -3.653 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.925 18.458 -5.124 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.201 16.701 -5.184 1.00 0.00 H new ATOM 296 N VAL A 20 30.969 20.348 -6.944 1.00 0.00 N ATOM 297 CA VAL A 20 31.871 21.471 -7.351 1.00 0.00 C ATOM 298 C VAL A 20 31.705 22.725 -6.414 1.00 0.00 C ATOM 299 O VAL A 20 30.650 22.924 -5.799 1.00 0.00 O ATOM 300 CB VAL A 20 31.843 21.801 -8.912 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.458 20.694 -9.809 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.496 22.298 -9.510 1.00 0.00 C ATOM 0 H VAL A 20 30.024 20.646 -6.701 1.00 0.00 H new ATOM 0 HA VAL A 20 32.890 21.116 -7.195 1.00 0.00 H new ATOM 0 HB VAL A 20 32.499 22.672 -8.935 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.399 20.998 -10.854 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.502 20.541 -9.534 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.906 19.764 -9.670 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.618 22.484 -10.577 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.729 21.538 -9.360 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.195 23.220 -9.013 1.00 0.00 H new ATOM 312 N LYS A 21 32.787 23.534 -6.330 1.00 0.00 N ATOM 313 CA LYS A 21 32.879 24.771 -5.518 1.00 0.00 C ATOM 314 C LYS A 21 32.147 26.026 -6.159 1.00 0.00 C ATOM 315 O LYS A 21 31.850 25.902 -7.355 1.00 0.00 O ATOM 316 CB LYS A 21 34.400 25.037 -5.237 1.00 0.00 C ATOM 317 CG LYS A 21 35.507 25.238 -6.322 1.00 0.00 C ATOM 318 CD LYS A 21 35.349 26.455 -7.252 1.00 0.00 C ATOM 319 CE LYS A 21 36.553 26.721 -8.165 1.00 0.00 C ATOM 320 NZ LYS A 21 36.328 27.938 -8.961 1.00 0.00 N ATOM 0 H LYS A 21 33.647 23.338 -6.842 1.00 0.00 H new ATOM 0 HA LYS A 21 32.339 24.619 -4.583 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.434 25.929 -4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.737 24.203 -4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.469 25.319 -5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.546 24.340 -6.939 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.464 26.310 -7.872 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.169 27.341 -6.643 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.456 26.832 -7.565 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.712 25.869 -8.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.044 27.998 -9.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.380 27.903 -9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.400 28.773 -8.346 1.00 0.00 H new ATOM 334 N PRO A 22 31.865 27.246 -5.534 1.00 0.00 N ATOM 335 CA PRO A 22 31.219 28.393 -6.241 1.00 0.00 C ATOM 336 C PRO A 22 32.183 29.057 -7.270 1.00 0.00 C ATOM 337 O PRO A 22 33.334 29.337 -6.917 1.00 0.00 O ATOM 338 CB PRO A 22 30.776 29.326 -5.103 1.00 0.00 C ATOM 339 CG PRO A 22 31.695 29.032 -3.921 1.00 0.00 C ATOM 340 CD PRO A 22 32.037 27.556 -4.088 1.00 0.00 C ATOM 0 HA PRO A 22 30.370 28.097 -6.857 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.854 30.370 -5.405 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.734 29.148 -4.838 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.589 29.655 -3.944 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.198 29.223 -2.970 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.059 27.355 -3.767 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.383 26.934 -3.477 1.00 0.00 H new ATOM 358 N VAL A 24 32.926 27.330 -10.497 1.00 0.00 N ATOM 359 CA VAL A 24 32.736 26.076 -11.303 1.00 0.00 C ATOM 360 C VAL A 24 31.285 25.577 -10.951 1.00 0.00 C ATOM 361 O VAL A 24 31.004 25.321 -9.774 1.00 0.00 O ATOM 362 CB VAL A 24 33.890 25.022 -11.004 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.678 23.572 -11.538 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.321 25.463 -11.448 1.00 0.00 C ATOM 0 HA VAL A 24 32.815 26.240 -12.378 1.00 0.00 H new ATOM 0 HB VAL A 24 33.816 25.002 -9.917 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.535 22.956 -11.267 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.774 23.150 -11.097 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.576 23.595 -12.623 1.00 0.00 H new ATOM 0 HG21 VAL A 24 36.036 24.678 -11.201 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.330 25.638 -12.524 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.596 26.381 -10.929 1.00 0.00 H new ATOM 374 N THR A 25 30.423 25.440 -11.976 1.00 0.00 N ATOM 375 CA THR A 25 29.032 24.994 -11.840 1.00 0.00 C ATOM 376 C THR A 25 28.886 23.992 -13.017 1.00 0.00 C ATOM 377 O THR A 25 28.824 24.356 -14.198 1.00 0.00 O ATOM 378 CB THR A 25 28.009 26.148 -11.956 1.00 0.00 C ATOM 379 OG1 THR A 25 28.271 26.942 -13.108 1.00 0.00 O ATOM 380 CG2 THR A 25 27.843 27.076 -10.737 1.00 0.00 C ATOM 0 H THR A 25 30.684 25.642 -12.941 1.00 0.00 H new ATOM 0 HA THR A 25 28.828 24.565 -10.859 1.00 0.00 H new ATOM 0 HB THR A 25 27.060 25.616 -12.029 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.526 26.361 -13.855 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.095 27.838 -10.959 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.521 26.491 -9.876 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.795 27.557 -10.513 1.00 0.00 H new ATOM 388 N ILE A 26 28.799 22.725 -12.611 1.00 0.00 N ATOM 389 CA ILE A 26 28.759 21.514 -13.475 1.00 0.00 C ATOM 390 C ILE A 26 27.432 21.383 -14.310 1.00 0.00 C ATOM 391 O ILE A 26 26.418 22.004 -13.965 1.00 0.00 O ATOM 392 CB ILE A 26 29.137 20.306 -12.489 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.929 19.131 -13.179 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.964 19.710 -11.615 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.076 18.548 -12.316 1.00 0.00 C ATOM 0 H ILE A 26 28.751 22.488 -11.620 1.00 0.00 H new ATOM 0 HA ILE A 26 29.476 21.542 -14.295 1.00 0.00 H new ATOM 0 HB ILE A 26 29.800 20.821 -11.794 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.230 18.331 -13.424 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.344 19.491 -14.120 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.348 18.902 -10.993 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.550 20.493 -10.979 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.183 19.324 -12.270 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.570 17.745 -12.862 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.798 19.333 -12.092 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.667 18.155 -11.385 1.00 0.00 H new ATOM 407 N ARG A 27 27.469 20.543 -15.365 1.00 0.00 N ATOM 408 CA ARG A 27 26.270 20.083 -16.097 1.00 0.00 C ATOM 409 C ARG A 27 26.586 18.596 -16.311 1.00 0.00 C ATOM 410 O ARG A 27 27.474 18.197 -17.063 1.00 0.00 O ATOM 411 CB ARG A 27 26.035 20.848 -17.401 1.00 0.00 C ATOM 412 CG ARG A 27 24.816 20.500 -18.268 1.00 0.00 C ATOM 413 CD ARG A 27 24.590 21.351 -19.532 1.00 0.00 C ATOM 414 NE ARG A 27 23.942 22.664 -19.252 1.00 0.00 N ATOM 415 CZ ARG A 27 23.917 23.741 -20.079 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.470 23.815 -21.299 1.00 0.00 N ATOM 417 NH2 ARG A 27 23.287 24.816 -19.642 1.00 0.00 N ATOM 0 H ARG A 27 28.339 20.162 -15.736 1.00 0.00 H new ATOM 0 HA ARG A 27 25.337 20.253 -15.560 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.968 21.907 -17.152 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.924 20.722 -18.020 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.904 19.457 -18.573 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.925 20.576 -17.645 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.549 21.524 -20.021 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.971 20.791 -20.233 1.00 0.00 H new ATOM 0 HE ARG A 27 23.472 22.763 -18.352 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.966 23.011 -21.684 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.394 24.675 -21.842 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.848 24.811 -18.721 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.240 25.652 -20.225 1.00 0.00 H new ATOM 431 N CYS A 28 25.753 17.829 -15.641 1.00 0.00 N ATOM 432 CA CYS A 28 25.678 16.361 -15.811 1.00 0.00 C ATOM 433 C CYS A 28 24.499 16.100 -16.774 1.00 0.00 C ATOM 434 O CYS A 28 23.343 16.385 -16.436 1.00 0.00 O ATOM 435 CB CYS A 28 25.503 15.671 -14.457 1.00 0.00 C ATOM 436 SG CYS A 28 25.765 13.908 -14.653 1.00 0.00 S ATOM 0 H CYS A 28 25.095 18.193 -14.952 1.00 0.00 H new ATOM 0 HA CYS A 28 26.596 15.948 -16.229 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.211 16.077 -13.734 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.504 15.861 -14.066 1.00 0.00 H new ATOM 441 N GLU A 29 24.839 15.630 -17.990 1.00 0.00 N ATOM 442 CA GLU A 29 23.893 15.544 -19.141 1.00 0.00 C ATOM 443 C GLU A 29 23.105 14.225 -19.063 1.00 0.00 C ATOM 444 O GLU A 29 21.856 14.279 -19.056 1.00 0.00 O ATOM 445 CB GLU A 29 24.617 15.658 -20.518 1.00 0.00 C ATOM 446 CG GLU A 29 25.188 17.035 -20.944 1.00 0.00 C ATOM 447 CD GLU A 29 24.144 18.042 -21.429 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.261 18.424 -20.632 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.205 18.452 -22.608 1.00 0.00 O ATOM 450 OXT GLU A 29 23.727 13.141 -19.008 1.00 0.00 O ATOM 0 H GLU A 29 25.777 15.296 -18.211 1.00 0.00 H new ATOM 0 HA GLU A 29 23.210 16.391 -19.070 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.440 14.943 -20.519 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.916 15.338 -21.288 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.724 17.467 -20.099 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.918 16.879 -21.738 1.00 0.00 H new