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 38:sc= 0.067 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 -81:sc= 0.0443 USER MOD Single : A 21 LYS NZ :NH3+ -158:sc= -0.104 (180deg=-0.741) USER MOD Single : A 25 THR OG1 : rot 38:sc= 0.389 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.746 9.407 -17.829 1.00 0.00 N ATOM 2 CA SER A 1 26.097 10.642 -17.103 1.00 0.00 C ATOM 3 C SER A 1 27.463 11.159 -17.601 1.00 0.00 C ATOM 4 O SER A 1 28.438 10.397 -17.635 1.00 0.00 O ATOM 5 CB SER A 1 26.156 10.355 -15.599 1.00 0.00 C ATOM 6 OG SER A 1 24.880 9.948 -15.120 1.00 0.00 O ATOM 0 H1 SER A 1 24.825 9.057 -17.494 1.00 0.00 H new ATOM 0 H2 SER A 1 25.691 9.607 -18.848 1.00 0.00 H new ATOM 0 H3 SER A 1 26.474 8.684 -17.657 1.00 0.00 H new ATOM 0 HA SER A 1 25.339 11.404 -17.287 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.891 9.576 -15.400 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.484 11.247 -15.065 1.00 0.00 H new ATOM 0 HG SER A 1 24.934 9.767 -14.158 1.00 0.00 H new ATOM 14 N LYS A 2 27.511 12.458 -17.967 1.00 0.00 N ATOM 15 CA LYS A 2 28.738 13.146 -18.472 1.00 0.00 C ATOM 16 C LYS A 2 28.776 14.577 -17.878 1.00 0.00 C ATOM 17 O LYS A 2 27.815 15.327 -18.081 1.00 0.00 O ATOM 18 CB LYS A 2 28.912 13.127 -20.022 1.00 0.00 C ATOM 19 CG LYS A 2 27.819 13.701 -20.974 1.00 0.00 C ATOM 20 CD LYS A 2 28.167 13.590 -22.474 1.00 0.00 C ATOM 21 CE LYS A 2 27.081 14.160 -23.400 1.00 0.00 C ATOM 22 NZ LYS A 2 27.483 14.018 -24.808 1.00 0.00 N ATOM 0 H LYS A 2 26.697 13.071 -17.923 1.00 0.00 H new ATOM 0 HA LYS A 2 29.602 12.577 -18.128 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.836 13.661 -20.243 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.068 12.087 -20.310 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.881 13.177 -20.790 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.652 14.750 -20.727 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.104 14.114 -22.661 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.333 12.542 -22.724 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.139 13.639 -23.230 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.911 15.211 -23.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.740 14.407 -25.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.371 14.535 -24.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.623 13.011 -25.029 1.00 0.00 H new ATOM 36 N TYR A 3 29.884 14.933 -17.183 1.00 0.00 N ATOM 37 CA TYR A 3 30.062 16.262 -16.545 1.00 0.00 C ATOM 38 C TYR A 3 30.638 17.270 -17.559 1.00 0.00 C ATOM 39 O TYR A 3 31.689 16.981 -18.139 1.00 0.00 O ATOM 40 CB TYR A 3 30.979 16.168 -15.289 1.00 0.00 C ATOM 41 CG TYR A 3 32.530 15.936 -15.384 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.073 14.873 -16.099 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.411 16.809 -14.747 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.440 14.696 -16.186 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.775 16.606 -14.808 1.00 0.00 C ATOM 46 CZ TYR A 3 35.292 15.556 -15.532 1.00 0.00 C ATOM 47 OH TYR A 3 36.647 15.369 -15.602 1.00 0.00 O ATOM 0 H TYR A 3 30.679 14.308 -17.049 1.00 0.00 H new ATOM 0 HA TYR A 3 29.083 16.612 -16.218 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.837 17.094 -14.731 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.581 15.361 -14.674 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.415 14.175 -16.594 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.021 17.654 -14.199 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.841 13.880 -16.769 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.441 17.276 -14.284 1.00 0.00 H new ATOM 0 HH TYR A 3 37.101 16.066 -15.084 1.00 0.00 H new ATOM 57 N GLU A 4 29.982 18.430 -17.695 1.00 0.00 N ATOM 58 CA GLU A 4 30.528 19.597 -18.438 1.00 0.00 C ATOM 59 C GLU A 4 30.760 20.602 -17.275 1.00 0.00 C ATOM 60 O GLU A 4 29.791 21.233 -16.843 1.00 0.00 O ATOM 61 CB GLU A 4 29.594 19.926 -19.655 1.00 0.00 C ATOM 62 CG GLU A 4 29.473 21.384 -20.164 1.00 0.00 C ATOM 63 CD GLU A 4 28.473 21.584 -21.307 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.305 21.149 -21.193 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.848 22.210 -22.321 1.00 0.00 O ATOM 0 H GLU A 4 29.058 18.596 -17.297 1.00 0.00 H new ATOM 0 HA GLU A 4 31.468 19.514 -18.984 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.928 19.316 -20.494 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.591 19.589 -19.395 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.182 22.022 -19.330 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.455 21.721 -20.496 1.00 0.00 H new ATOM 72 N TYR A 5 32.019 20.688 -16.773 1.00 0.00 N ATOM 73 CA TYR A 5 32.389 21.553 -15.625 1.00 0.00 C ATOM 74 C TYR A 5 33.310 22.599 -16.245 1.00 0.00 C ATOM 75 O TYR A 5 34.431 22.298 -16.666 1.00 0.00 O ATOM 76 CB TYR A 5 32.954 20.742 -14.409 1.00 0.00 C ATOM 77 CG TYR A 5 34.455 20.370 -14.188 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.262 19.880 -15.209 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.018 20.513 -12.920 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.608 19.648 -14.998 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.361 20.271 -12.710 1.00 0.00 C ATOM 82 CZ TYR A 5 37.158 19.843 -13.749 1.00 0.00 C ATOM 83 OH TYR A 5 38.494 19.620 -13.544 1.00 0.00 O ATOM 0 H TYR A 5 32.804 20.160 -17.153 1.00 0.00 H new ATOM 0 HA TYR A 5 31.542 22.044 -15.146 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.650 21.291 -13.518 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.410 19.798 -14.403 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.832 19.678 -16.179 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.395 20.817 -12.092 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.231 19.313 -15.814 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.788 20.418 -11.729 1.00 0.00 H new ATOM 0 HH TYR A 5 38.717 19.806 -12.608 1.00 0.00 H new ATOM 93 N THR A 6 32.752 23.810 -16.335 1.00 0.00 N ATOM 94 CA THR A 6 33.315 24.918 -17.131 1.00 0.00 C ATOM 95 C THR A 6 34.138 25.795 -16.158 1.00 0.00 C ATOM 96 O THR A 6 33.608 26.232 -15.128 1.00 0.00 O ATOM 97 CB THR A 6 32.144 25.679 -17.824 1.00 0.00 C ATOM 98 OG1 THR A 6 31.117 24.796 -18.277 1.00 0.00 O ATOM 99 CG2 THR A 6 32.586 26.427 -19.079 1.00 0.00 C ATOM 0 H THR A 6 31.887 24.057 -15.854 1.00 0.00 H new ATOM 0 HA THR A 6 33.977 24.582 -17.929 1.00 0.00 H new ATOM 0 HB THR A 6 31.787 26.362 -17.053 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.403 25.315 -18.703 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.729 26.938 -19.519 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.349 27.159 -18.816 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.995 25.719 -19.799 1.00 0.00 H new ATOM 107 N ILE A 7 35.416 26.029 -16.513 1.00 0.00 N ATOM 108 CA ILE A 7 36.420 26.602 -15.575 1.00 0.00 C ATOM 109 C ILE A 7 36.767 27.997 -16.229 1.00 0.00 C ATOM 110 O ILE A 7 37.676 27.967 -17.070 1.00 0.00 O ATOM 111 CB ILE A 7 37.638 25.650 -15.209 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.376 24.101 -15.129 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.441 26.138 -13.964 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.316 23.409 -14.247 1.00 0.00 C ATOM 0 H ILE A 7 35.785 25.832 -17.443 1.00 0.00 H new ATOM 0 HA ILE A 7 36.032 26.727 -14.564 1.00 0.00 H new ATOM 0 HB ILE A 7 38.246 25.755 -16.108 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.163 23.784 -16.150 1.00 0.00 H new ATOM 0 HG13 ILE A 7 38.330 23.654 -14.849 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.259 25.446 -13.765 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.845 27.132 -14.158 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.781 26.178 -13.098 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.364 22.331 -14.398 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.510 23.637 -13.199 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.324 23.770 -14.520 1.00 0.00 H new ATOM 140 N SER A 9 36.972 30.425 -18.879 1.00 0.00 N ATOM 141 CA SER A 9 36.616 30.408 -20.329 1.00 0.00 C ATOM 142 C SER A 9 36.867 29.027 -21.016 1.00 0.00 C ATOM 143 O SER A 9 36.671 28.916 -22.235 1.00 0.00 O ATOM 144 CB SER A 9 37.421 31.530 -21.015 1.00 0.00 C ATOM 145 OG SER A 9 37.047 32.803 -20.504 1.00 0.00 O ATOM 0 HA SER A 9 35.544 30.576 -20.430 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.487 31.368 -20.856 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.251 31.500 -22.091 1.00 0.00 H new ATOM 0 HG SER A 9 36.887 32.734 -19.540 1.00 0.00 H new ATOM 151 N TYR A 10 37.270 27.991 -20.244 1.00 0.00 N ATOM 152 CA TYR A 10 37.763 26.699 -20.770 1.00 0.00 C ATOM 153 C TYR A 10 36.755 25.612 -20.353 1.00 0.00 C ATOM 154 O TYR A 10 36.512 25.425 -19.153 1.00 0.00 O ATOM 155 CB TYR A 10 39.171 26.461 -20.153 1.00 0.00 C ATOM 156 CG TYR A 10 40.067 25.238 -20.495 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.738 24.241 -21.412 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.291 25.153 -19.834 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.601 23.192 -21.658 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.150 24.100 -20.083 1.00 0.00 C ATOM 161 CZ TYR A 10 41.807 23.122 -20.993 1.00 0.00 C ATOM 162 OH TYR A 10 42.664 22.081 -21.236 1.00 0.00 O ATOM 0 H TYR A 10 37.261 28.031 -19.225 1.00 0.00 H new ATOM 0 HA TYR A 10 37.851 26.684 -21.856 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.761 27.347 -20.387 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.033 26.446 -19.072 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.795 24.290 -21.937 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.570 25.916 -19.122 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.332 22.427 -22.371 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.095 24.042 -19.563 1.00 0.00 H new ATOM 0 HH TYR A 10 43.468 22.184 -20.686 1.00 0.00 H new ATOM 172 N THR A 11 36.155 24.932 -21.353 1.00 0.00 N ATOM 173 CA THR A 11 35.034 23.983 -21.150 1.00 0.00 C ATOM 174 C THR A 11 35.678 22.570 -21.088 1.00 0.00 C ATOM 175 O THR A 11 36.332 22.148 -22.050 1.00 0.00 O ATOM 176 CB THR A 11 34.013 24.132 -22.323 1.00 0.00 C ATOM 177 OG1 THR A 11 33.798 25.500 -22.664 1.00 0.00 O ATOM 178 CG2 THR A 11 32.606 23.562 -22.061 1.00 0.00 C ATOM 0 H THR A 11 36.434 25.025 -22.330 1.00 0.00 H new ATOM 0 HA THR A 11 34.475 24.171 -20.233 1.00 0.00 H new ATOM 0 HB THR A 11 34.491 23.557 -23.116 1.00 0.00 H new ATOM 0 HG1 THR A 11 33.156 25.556 -23.402 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.980 23.719 -22.940 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.679 22.494 -21.854 1.00 0.00 H new ATOM 0 HG23 THR A 11 32.162 24.069 -21.204 1.00 0.00 H new ATOM 186 N PHE A 12 35.464 21.886 -19.954 1.00 0.00 N ATOM 187 CA PHE A 12 36.004 20.515 -19.712 1.00 0.00 C ATOM 188 C PHE A 12 34.770 19.586 -19.677 1.00 0.00 C ATOM 189 O PHE A 12 33.899 19.773 -18.816 1.00 0.00 O ATOM 190 CB PHE A 12 36.797 20.465 -18.379 1.00 0.00 C ATOM 191 CG PHE A 12 38.142 21.227 -18.253 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.166 22.619 -18.236 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.311 20.540 -17.935 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.308 23.300 -17.874 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.450 21.228 -17.565 1.00 0.00 C ATOM 196 CZ PHE A 12 40.439 22.606 -17.511 1.00 0.00 C ATOM 0 H PHE A 12 34.917 22.254 -19.176 1.00 0.00 H new ATOM 0 HA PHE A 12 36.705 20.208 -20.488 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.138 20.837 -17.595 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.996 19.416 -18.158 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.279 23.171 -18.510 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.327 19.461 -17.978 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.315 24.380 -17.875 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.351 20.686 -17.318 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.319 23.140 -17.184 1.00 0.00 H new ATOM 206 N ARG A 13 34.693 18.610 -20.612 1.00 0.00 N ATOM 207 CA ARG A 13 33.446 17.820 -20.838 1.00 0.00 C ATOM 208 C ARG A 13 33.860 16.337 -21.042 1.00 0.00 C ATOM 209 O ARG A 13 34.574 16.049 -22.010 1.00 0.00 O ATOM 210 CB ARG A 13 32.549 18.332 -22.011 1.00 0.00 C ATOM 211 CG ARG A 13 32.252 19.845 -22.180 1.00 0.00 C ATOM 212 CD ARG A 13 31.247 20.250 -23.277 1.00 0.00 C ATOM 213 NE ARG A 13 31.804 20.185 -24.659 1.00 0.00 N ATOM 214 CZ ARG A 13 31.091 20.175 -25.815 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.755 20.221 -25.920 1.00 0.00 N ATOM 216 NH2 ARG A 13 31.778 20.115 -26.940 1.00 0.00 N ATOM 0 H ARG A 13 35.469 18.348 -21.220 1.00 0.00 H new ATOM 0 HA ARG A 13 32.812 17.938 -19.960 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.008 17.990 -22.938 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.588 17.824 -21.925 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.883 20.225 -21.227 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.195 20.353 -22.382 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.375 19.599 -23.216 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.901 21.265 -23.082 1.00 0.00 H new ATOM 0 HE ARG A 13 32.820 20.144 -24.744 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.179 20.269 -25.080 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.315 20.208 -26.840 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.797 20.079 -26.914 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.290 20.105 -27.836 1.00 0.00 H new ATOM 230 N GLY A 14 33.419 15.439 -20.132 1.00 0.00 N ATOM 231 CA GLY A 14 33.706 13.983 -20.214 1.00 0.00 C ATOM 232 C GLY A 14 32.896 13.076 -19.207 1.00 0.00 C ATOM 233 O GLY A 14 31.822 13.562 -18.834 1.00 0.00 O ATOM 0 H GLY A 14 32.856 15.699 -19.322 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.498 13.645 -21.229 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.771 13.829 -20.039 1.00 0.00 H new ATOM 237 N PRO A 15 33.271 11.822 -18.728 1.00 0.00 N ATOM 238 CA PRO A 15 32.412 11.023 -17.798 1.00 0.00 C ATOM 239 C PRO A 15 32.650 11.334 -16.278 1.00 0.00 C ATOM 240 O PRO A 15 33.704 11.867 -15.915 1.00 0.00 O ATOM 241 CB PRO A 15 32.751 9.584 -18.230 1.00 0.00 C ATOM 242 CG PRO A 15 34.222 9.605 -18.618 1.00 0.00 C ATOM 243 CD PRO A 15 34.406 10.993 -19.233 1.00 0.00 C ATOM 0 HA PRO A 15 31.349 11.251 -17.873 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.570 8.879 -17.419 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.129 9.271 -19.069 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.868 9.460 -17.752 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.461 8.815 -19.330 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.364 11.425 -18.942 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.397 10.941 -20.322 1.00 0.00 H new ATOM 251 N GLY A 16 31.673 10.951 -15.425 1.00 0.00 N ATOM 252 CA GLY A 16 31.773 11.051 -13.953 1.00 0.00 C ATOM 253 C GLY A 16 31.263 12.415 -13.473 1.00 0.00 C ATOM 254 O GLY A 16 31.883 13.423 -13.824 1.00 0.00 O ATOM 0 H GLY A 16 30.786 10.561 -15.743 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.192 10.254 -13.488 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.809 10.913 -13.642 1.00 0.00 H new ATOM 258 N CYS A 17 30.164 12.423 -12.693 1.00 0.00 N ATOM 259 CA CYS A 17 29.539 13.673 -12.174 1.00 0.00 C ATOM 260 C CYS A 17 29.927 13.924 -10.656 1.00 0.00 C ATOM 261 O CYS A 17 29.107 13.553 -9.802 1.00 0.00 O ATOM 262 CB CYS A 17 28.031 13.694 -12.499 1.00 0.00 C ATOM 263 SG CYS A 17 27.724 13.617 -14.269 1.00 0.00 S ATOM 0 H CYS A 17 29.681 11.573 -12.402 1.00 0.00 H new ATOM 0 HA CYS A 17 29.947 14.541 -12.692 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.543 12.852 -12.009 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.585 14.602 -12.093 1.00 0.00 H new ATOM 268 N PRO A 18 31.087 14.575 -10.248 1.00 0.00 N ATOM 269 CA PRO A 18 31.348 14.975 -8.835 1.00 0.00 C ATOM 270 C PRO A 18 30.671 16.333 -8.424 1.00 0.00 C ATOM 271 O PRO A 18 30.118 17.040 -9.275 1.00 0.00 O ATOM 272 CB PRO A 18 32.896 14.963 -8.821 1.00 0.00 C ATOM 273 CG PRO A 18 33.363 15.403 -10.207 1.00 0.00 C ATOM 274 CD PRO A 18 32.262 14.870 -11.114 1.00 0.00 C ATOM 0 HA PRO A 18 30.909 14.321 -8.082 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.279 15.636 -8.054 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.271 13.967 -8.587 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.457 16.487 -10.278 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.336 14.981 -10.460 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.003 15.603 -11.878 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.593 13.971 -11.634 1.00 0.00 H new ATOM 282 N THR A 19 30.758 16.682 -7.115 1.00 0.00 N ATOM 283 CA THR A 19 30.400 18.026 -6.571 1.00 0.00 C ATOM 284 C THR A 19 31.488 19.095 -6.895 1.00 0.00 C ATOM 285 O THR A 19 32.658 18.740 -7.096 1.00 0.00 O ATOM 286 CB THR A 19 30.140 17.943 -5.031 1.00 0.00 C ATOM 287 OG1 THR A 19 30.977 17.002 -4.363 1.00 0.00 O ATOM 288 CG2 THR A 19 28.687 17.704 -4.656 1.00 0.00 C ATOM 0 H THR A 19 31.082 16.034 -6.397 1.00 0.00 H new ATOM 0 HA THR A 19 29.481 18.345 -7.063 1.00 0.00 H new ATOM 0 HB THR A 19 30.405 18.940 -4.680 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.609 16.100 -4.474 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.594 17.660 -3.571 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.073 18.519 -5.040 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.350 16.762 -5.088 1.00 0.00 H new ATOM 296 N VAL A 20 31.079 20.397 -6.930 1.00 0.00 N ATOM 297 CA VAL A 20 31.970 21.516 -7.371 1.00 0.00 C ATOM 298 C VAL A 20 31.841 22.775 -6.436 1.00 0.00 C ATOM 299 O VAL A 20 30.800 22.987 -5.802 1.00 0.00 O ATOM 300 CB VAL A 20 31.890 21.843 -8.930 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.457 20.726 -9.844 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.529 22.357 -9.482 1.00 0.00 C ATOM 0 H VAL A 20 30.143 20.698 -6.660 1.00 0.00 H new ATOM 0 HA VAL A 20 32.991 21.155 -7.247 1.00 0.00 H new ATOM 0 HB VAL A 20 32.555 22.705 -8.978 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.365 21.028 -10.887 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.508 20.560 -9.606 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.898 19.804 -9.682 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.616 22.539 -10.553 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.758 21.608 -9.303 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.258 23.284 -8.977 1.00 0.00 H new ATOM 312 N LYS A 21 32.931 23.577 -6.377 1.00 0.00 N ATOM 313 CA LYS A 21 33.047 24.807 -5.559 1.00 0.00 C ATOM 314 C LYS A 21 32.378 26.093 -6.199 1.00 0.00 C ATOM 315 O LYS A 21 32.161 26.025 -7.417 1.00 0.00 O ATOM 316 CB LYS A 21 34.558 25.046 -5.223 1.00 0.00 C ATOM 317 CG LYS A 21 35.712 25.191 -6.266 1.00 0.00 C ATOM 318 CD LYS A 21 35.630 26.388 -7.234 1.00 0.00 C ATOM 319 CE LYS A 21 36.880 26.583 -8.103 1.00 0.00 C ATOM 320 NZ LYS A 21 36.733 27.778 -8.947 1.00 0.00 N ATOM 0 H LYS A 21 33.777 23.380 -6.912 1.00 0.00 H new ATOM 0 HA LYS A 21 32.475 24.642 -4.646 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.587 25.954 -4.621 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.850 24.223 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.654 25.258 -5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.750 24.277 -6.859 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.766 26.255 -7.885 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.458 27.296 -6.657 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.760 26.684 -7.468 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.037 25.704 -8.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.369 27.705 -9.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.750 27.850 -9.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.976 28.625 -8.395 1.00 0.00 H new ATOM 334 N PRO A 22 32.081 27.290 -5.537 1.00 0.00 N ATOM 335 CA PRO A 22 31.488 28.490 -6.206 1.00 0.00 C ATOM 336 C PRO A 22 32.416 29.101 -7.289 1.00 0.00 C ATOM 337 O PRO A 22 33.600 29.308 -7.002 1.00 0.00 O ATOM 338 CB PRO A 22 31.216 29.480 -5.060 1.00 0.00 C ATOM 339 CG PRO A 22 31.115 28.602 -3.819 1.00 0.00 C ATOM 340 CD PRO A 22 32.152 27.515 -4.072 1.00 0.00 C ATOM 0 HA PRO A 22 30.582 28.229 -6.753 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.020 30.210 -4.966 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.295 30.039 -5.228 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.334 29.163 -2.911 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.115 28.184 -3.702 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.148 27.833 -3.764 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.922 26.606 -3.516 1.00 0.00 H new ATOM 358 N VAL A 24 32.989 27.355 -10.479 1.00 0.00 N ATOM 359 CA VAL A 24 32.778 26.096 -11.272 1.00 0.00 C ATOM 360 C VAL A 24 31.326 25.615 -10.901 1.00 0.00 C ATOM 361 O VAL A 24 31.050 25.381 -9.718 1.00 0.00 O ATOM 362 CB VAL A 24 33.918 25.027 -10.983 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.694 23.596 -11.562 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.360 25.462 -11.395 1.00 0.00 C ATOM 0 HA VAL A 24 32.852 26.256 -12.348 1.00 0.00 H new ATOM 0 HB VAL A 24 33.835 24.982 -9.897 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.539 22.960 -11.298 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.779 23.174 -11.146 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.607 23.652 -12.647 1.00 0.00 H new ATOM 0 HG21 VAL A 24 36.063 24.664 -11.156 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.388 25.662 -12.466 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.637 26.365 -10.850 1.00 0.00 H new ATOM 374 N THR A 25 30.459 25.465 -11.921 1.00 0.00 N ATOM 375 CA THR A 25 29.066 25.029 -11.772 1.00 0.00 C ATOM 376 C THR A 25 28.900 24.029 -12.948 1.00 0.00 C ATOM 377 O THR A 25 28.826 24.394 -14.129 1.00 0.00 O ATOM 378 CB THR A 25 28.050 26.190 -11.876 1.00 0.00 C ATOM 379 OG1 THR A 25 28.306 26.984 -13.028 1.00 0.00 O ATOM 380 CG2 THR A 25 27.903 27.117 -10.654 1.00 0.00 C ATOM 0 H THR A 25 30.718 25.649 -12.890 1.00 0.00 H new ATOM 0 HA THR A 25 28.869 24.600 -10.789 1.00 0.00 H new ATOM 0 HB THR A 25 27.097 25.665 -11.941 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.579 26.405 -13.770 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.158 27.884 -10.867 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.586 26.533 -9.790 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.861 27.591 -10.439 1.00 0.00 H new ATOM 388 N ILE A 26 28.807 22.763 -12.542 1.00 0.00 N ATOM 389 CA ILE A 26 28.746 21.552 -13.404 1.00 0.00 C ATOM 390 C ILE A 26 27.409 21.427 -14.225 1.00 0.00 C ATOM 391 O ILE A 26 26.414 22.085 -13.896 1.00 0.00 O ATOM 392 CB ILE A 26 29.124 20.344 -12.417 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.873 19.150 -13.122 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.959 19.773 -11.516 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.033 18.551 -12.290 1.00 0.00 C ATOM 0 H ILE A 26 28.769 22.527 -11.550 1.00 0.00 H new ATOM 0 HA ILE A 26 29.453 21.574 -14.234 1.00 0.00 H new ATOM 0 HB ILE A 26 29.811 20.850 -11.738 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.152 18.362 -13.341 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.267 19.496 -14.078 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.342 18.963 -10.896 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.571 20.566 -10.877 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.159 19.395 -12.152 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.496 17.735 -12.845 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.776 19.324 -12.093 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.645 18.172 -11.345 1.00 0.00 H new ATOM 407 N ARG A 27 27.417 20.549 -15.252 1.00 0.00 N ATOM 408 CA ARG A 27 26.198 20.093 -15.958 1.00 0.00 C ATOM 409 C ARG A 27 26.504 18.607 -16.194 1.00 0.00 C ATOM 410 O ARG A 27 27.364 18.217 -16.983 1.00 0.00 O ATOM 411 CB ARG A 27 25.902 20.865 -17.249 1.00 0.00 C ATOM 412 CG ARG A 27 24.642 20.524 -18.051 1.00 0.00 C ATOM 413 CD ARG A 27 24.370 21.441 -19.250 1.00 0.00 C ATOM 414 NE ARG A 27 23.121 21.023 -19.934 1.00 0.00 N ATOM 415 CZ ARG A 27 22.543 21.634 -21.000 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.998 22.730 -21.626 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.428 21.101 -21.463 1.00 0.00 N ATOM 0 H ARG A 27 28.274 20.134 -15.617 1.00 0.00 H new ATOM 0 HA ARG A 27 25.286 20.265 -15.387 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.852 21.924 -16.994 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.758 20.736 -17.912 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.724 19.498 -18.409 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.782 20.561 -17.382 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.283 22.475 -18.916 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.207 21.401 -19.947 1.00 0.00 H new ATOM 0 HE ARG A 27 22.651 20.196 -19.567 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.855 23.181 -21.306 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.487 23.112 -22.422 1.00 0.00 H new ATOM 0 HH21 ARG A 27 21.039 20.268 -21.021 1.00 0.00 H new ATOM 0 HH22 ARG A 27 20.955 21.522 -22.262 1.00 0.00 H new ATOM 431 N CYS A 28 25.699 17.832 -15.499 1.00 0.00 N ATOM 432 CA CYS A 28 25.628 16.364 -15.669 1.00 0.00 C ATOM 433 C CYS A 28 24.424 16.090 -16.595 1.00 0.00 C ATOM 434 O CYS A 28 23.280 16.398 -16.235 1.00 0.00 O ATOM 435 CB CYS A 28 25.497 15.671 -14.311 1.00 0.00 C ATOM 436 SG CYS A 28 25.770 13.911 -14.516 1.00 0.00 S ATOM 0 H CYS A 28 25.061 18.190 -14.788 1.00 0.00 H new ATOM 0 HA CYS A 28 26.537 15.962 -16.116 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.221 16.084 -13.608 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.507 15.851 -13.892 1.00 0.00 H new ATOM 441 N GLU A 29 24.721 15.568 -17.803 1.00 0.00 N ATOM 442 CA GLU A 29 23.741 15.458 -18.924 1.00 0.00 C ATOM 443 C GLU A 29 22.873 14.200 -18.743 1.00 0.00 C ATOM 444 O GLU A 29 21.630 14.331 -18.733 1.00 0.00 O ATOM 445 CB GLU A 29 24.440 15.427 -20.319 1.00 0.00 C ATOM 446 CG GLU A 29 25.060 16.740 -20.862 1.00 0.00 C ATOM 447 CD GLU A 29 24.053 17.745 -21.425 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.162 18.195 -20.672 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.152 18.086 -22.623 1.00 0.00 O ATOM 450 OXT GLU A 29 23.429 13.087 -18.611 1.00 0.00 O ATOM 0 H GLU A 29 25.646 15.208 -18.037 1.00 0.00 H new ATOM 0 HA GLU A 29 23.112 16.347 -18.894 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.231 14.679 -20.277 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.709 15.078 -21.049 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.619 17.220 -20.059 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.777 16.490 -21.644 1.00 0.00 H new