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 26:sc= 0.0699 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= 0.0246 USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= -0.0166 (180deg=-0.329) USER MOD Single : A 25 THR OG1 : rot 41:sc= 0.39 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.619 9.265 -17.565 1.00 0.00 N ATOM 2 CA SER A 1 25.796 10.615 -16.999 1.00 0.00 C ATOM 3 C SER A 1 27.237 11.099 -17.264 1.00 0.00 C ATOM 4 O SER A 1 28.197 10.380 -16.958 1.00 0.00 O ATOM 5 CB SER A 1 25.519 10.580 -15.491 1.00 0.00 C ATOM 6 OG SER A 1 24.170 10.206 -15.242 1.00 0.00 O ATOM 0 H1 SER A 1 24.648 8.938 -17.387 1.00 0.00 H new ATOM 0 H2 SER A 1 25.792 9.293 -18.590 1.00 0.00 H new ATOM 0 H3 SER A 1 26.292 8.610 -17.118 1.00 0.00 H new ATOM 0 HA SER A 1 25.097 11.305 -17.471 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.194 9.874 -15.007 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.718 11.559 -15.056 1.00 0.00 H new ATOM 0 HG SER A 1 24.009 10.186 -14.276 1.00 0.00 H new ATOM 14 N LYS A 2 27.363 12.324 -17.821 1.00 0.00 N ATOM 15 CA LYS A 2 28.672 12.971 -18.149 1.00 0.00 C ATOM 16 C LYS A 2 28.655 14.468 -17.714 1.00 0.00 C ATOM 17 O LYS A 2 27.629 15.139 -17.883 1.00 0.00 O ATOM 18 CB LYS A 2 29.111 12.746 -19.631 1.00 0.00 C ATOM 19 CG LYS A 2 28.274 13.317 -20.821 1.00 0.00 C ATOM 20 CD LYS A 2 28.804 13.036 -22.247 1.00 0.00 C ATOM 21 CE LYS A 2 29.888 13.992 -22.789 1.00 0.00 C ATOM 22 NZ LYS A 2 30.271 13.622 -24.161 1.00 0.00 N ATOM 0 H LYS A 2 26.558 12.903 -18.061 1.00 0.00 H new ATOM 0 HA LYS A 2 29.451 12.476 -17.568 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.119 13.150 -19.729 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.183 11.669 -19.781 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.264 12.915 -20.749 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.197 14.397 -20.694 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.205 12.022 -22.267 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.958 13.058 -22.934 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.516 15.017 -22.774 1.00 0.00 H new ATOM 0 HE3 LYS A 2 30.764 13.961 -22.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 31.001 14.277 -24.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 30.646 12.652 -24.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.437 13.675 -24.780 1.00 0.00 H new ATOM 36 N TYR A 3 29.794 14.964 -17.175 1.00 0.00 N ATOM 37 CA TYR A 3 29.930 16.359 -16.683 1.00 0.00 C ATOM 38 C TYR A 3 30.389 17.315 -17.813 1.00 0.00 C ATOM 39 O TYR A 3 31.248 16.936 -18.614 1.00 0.00 O ATOM 40 CB TYR A 3 30.874 16.463 -15.452 1.00 0.00 C ATOM 41 CG TYR A 3 32.377 16.114 -15.595 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.797 14.795 -15.525 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.324 17.115 -15.790 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.141 14.487 -15.618 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.664 16.798 -15.895 1.00 0.00 C ATOM 46 CZ TYR A 3 35.073 15.486 -15.803 1.00 0.00 C ATOM 47 OH TYR A 3 36.403 15.173 -15.900 1.00 0.00 O ATOM 0 H TYR A 3 30.644 14.411 -17.068 1.00 0.00 H new ATOM 0 HA TYR A 3 28.938 16.671 -16.355 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.813 17.487 -15.083 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.464 15.818 -14.674 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.071 14.005 -15.397 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.009 18.146 -15.860 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.463 13.459 -15.545 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.392 17.580 -16.050 1.00 0.00 H new ATOM 0 HH TYR A 3 36.923 15.993 -16.030 1.00 0.00 H new ATOM 57 N GLU A 4 29.849 18.548 -17.799 1.00 0.00 N ATOM 58 CA GLU A 4 30.362 19.685 -18.608 1.00 0.00 C ATOM 59 C GLU A 4 30.582 20.742 -17.487 1.00 0.00 C ATOM 60 O GLU A 4 29.601 21.379 -17.090 1.00 0.00 O ATOM 61 CB GLU A 4 29.418 19.953 -19.833 1.00 0.00 C ATOM 62 CG GLU A 4 29.239 21.398 -20.365 1.00 0.00 C ATOM 63 CD GLU A 4 28.219 21.537 -21.492 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.038 21.173 -21.299 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.595 22.031 -22.577 1.00 0.00 O ATOM 0 H GLU A 4 29.041 18.791 -17.226 1.00 0.00 H new ATOM 0 HA GLU A 4 31.292 19.587 -19.167 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.779 19.344 -20.661 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.429 19.578 -19.570 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.938 22.041 -19.538 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.203 21.764 -20.718 1.00 0.00 H new ATOM 72 N TYR A 5 31.836 20.874 -16.975 1.00 0.00 N ATOM 73 CA TYR A 5 32.189 21.836 -15.900 1.00 0.00 C ATOM 74 C TYR A 5 33.173 22.827 -16.518 1.00 0.00 C ATOM 75 O TYR A 5 34.200 22.438 -17.086 1.00 0.00 O ATOM 76 CB TYR A 5 32.700 21.161 -14.587 1.00 0.00 C ATOM 77 CG TYR A 5 34.145 20.639 -14.295 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.014 20.187 -15.281 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.632 20.731 -12.990 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.344 19.940 -14.990 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.964 20.504 -12.708 1.00 0.00 C ATOM 82 CZ TYR A 5 36.820 20.105 -13.708 1.00 0.00 C ATOM 83 OH TYR A 5 38.147 19.902 -13.436 1.00 0.00 O ATOM 0 H TYR A 5 32.627 20.317 -17.297 1.00 0.00 H new ATOM 0 HA TYR A 5 31.299 22.359 -15.550 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.485 21.876 -13.792 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.046 20.303 -14.430 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.648 20.027 -16.284 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.955 20.984 -12.187 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.013 19.616 -15.773 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.334 20.640 -11.702 1.00 0.00 H new ATOM 0 HH TYR A 5 38.314 20.062 -12.484 1.00 0.00 H new ATOM 93 N THR A 6 32.780 24.099 -16.408 1.00 0.00 N ATOM 94 CA THR A 6 33.425 25.217 -17.136 1.00 0.00 C ATOM 95 C THR A 6 34.258 26.023 -16.103 1.00 0.00 C ATOM 96 O THR A 6 33.738 26.365 -15.032 1.00 0.00 O ATOM 97 CB THR A 6 32.311 26.060 -17.833 1.00 0.00 C ATOM 98 OG1 THR A 6 31.263 25.245 -18.356 1.00 0.00 O ATOM 99 CG2 THR A 6 32.812 26.853 -19.040 1.00 0.00 C ATOM 0 H THR A 6 32.005 24.392 -15.813 1.00 0.00 H new ATOM 0 HA THR A 6 34.102 24.880 -17.921 1.00 0.00 H new ATOM 0 HB THR A 6 31.968 26.723 -17.039 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.588 25.814 -18.781 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.985 27.415 -19.475 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.593 27.544 -18.723 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.215 26.166 -19.784 1.00 0.00 H new ATOM 107 N ILE A 7 35.527 26.332 -16.450 1.00 0.00 N ATOM 108 CA ILE A 7 36.513 26.878 -15.478 1.00 0.00 C ATOM 109 C ILE A 7 37.179 28.027 -16.337 1.00 0.00 C ATOM 110 O ILE A 7 38.085 27.639 -17.087 1.00 0.00 O ATOM 111 CB ILE A 7 37.453 25.763 -14.823 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.722 24.567 -14.084 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.456 26.370 -13.806 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.258 23.401 -14.946 1.00 0.00 C ATOM 0 H ILE A 7 35.897 26.214 -17.393 1.00 0.00 H new ATOM 0 HA ILE A 7 36.104 27.277 -14.550 1.00 0.00 H new ATOM 0 HB ILE A 7 37.950 25.351 -15.701 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.397 24.177 -13.322 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.853 24.971 -13.564 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.074 25.576 -13.386 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.092 27.096 -14.312 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.907 26.865 -13.005 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.775 22.653 -14.317 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.550 23.760 -15.693 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.117 22.954 -15.446 1.00 0.00 H new ATOM 140 N SER A 9 38.330 30.308 -19.358 1.00 0.00 N ATOM 141 CA SER A 9 38.171 30.125 -20.825 1.00 0.00 C ATOM 142 C SER A 9 37.728 28.710 -21.301 1.00 0.00 C ATOM 143 O SER A 9 37.303 28.624 -22.460 1.00 0.00 O ATOM 144 CB SER A 9 39.505 30.499 -21.494 1.00 0.00 C ATOM 145 OG SER A 9 39.838 31.859 -21.238 1.00 0.00 O ATOM 0 HA SER A 9 37.346 30.774 -21.119 1.00 0.00 H new ATOM 0 HB2 SER A 9 40.298 29.850 -21.122 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.436 30.333 -22.569 1.00 0.00 H new ATOM 0 HG SER A 9 39.422 32.145 -20.398 1.00 0.00 H new ATOM 151 N TYR A 10 37.852 27.634 -20.481 1.00 0.00 N ATOM 152 CA TYR A 10 37.664 26.233 -20.938 1.00 0.00 C ATOM 153 C TYR A 10 36.275 25.690 -20.524 1.00 0.00 C ATOM 154 O TYR A 10 35.838 25.911 -19.388 1.00 0.00 O ATOM 155 CB TYR A 10 38.781 25.341 -20.307 1.00 0.00 C ATOM 156 CG TYR A 10 40.029 25.130 -21.182 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.068 24.079 -22.096 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.153 25.928 -21.023 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.210 23.822 -22.822 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.295 25.664 -21.754 1.00 0.00 C ATOM 161 CZ TYR A 10 42.326 24.615 -22.651 1.00 0.00 C ATOM 162 OH TYR A 10 43.468 24.355 -23.362 1.00 0.00 O ATOM 0 H TYR A 10 38.084 27.713 -19.491 1.00 0.00 H new ATOM 0 HA TYR A 10 37.726 26.209 -22.026 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.091 25.790 -19.363 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.354 24.366 -20.071 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.194 23.460 -22.237 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.135 26.755 -20.328 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.232 23.001 -23.524 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.170 26.283 -21.623 1.00 0.00 H new ATOM 0 HH TYR A 10 44.158 25.008 -23.123 1.00 0.00 H new ATOM 172 N THR A 11 35.656 24.904 -21.439 1.00 0.00 N ATOM 173 CA THR A 11 34.487 24.051 -21.140 1.00 0.00 C ATOM 174 C THR A 11 35.150 22.645 -21.096 1.00 0.00 C ATOM 175 O THR A 11 35.495 22.085 -22.146 1.00 0.00 O ATOM 176 CB THR A 11 33.402 24.234 -22.241 1.00 0.00 C ATOM 177 OG1 THR A 11 33.155 25.615 -22.491 1.00 0.00 O ATOM 178 CG2 THR A 11 32.033 23.607 -21.924 1.00 0.00 C ATOM 0 H THR A 11 35.959 24.846 -22.411 1.00 0.00 H new ATOM 0 HA THR A 11 33.944 24.269 -20.220 1.00 0.00 H new ATOM 0 HB THR A 11 33.828 23.717 -23.101 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.471 25.704 -23.187 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.349 23.790 -22.752 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.149 22.533 -21.780 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.630 24.054 -21.015 1.00 0.00 H new ATOM 186 N PHE A 12 35.360 22.137 -19.863 1.00 0.00 N ATOM 187 CA PHE A 12 36.008 20.809 -19.635 1.00 0.00 C ATOM 188 C PHE A 12 34.837 19.788 -19.554 1.00 0.00 C ATOM 189 O PHE A 12 34.003 19.900 -18.644 1.00 0.00 O ATOM 190 CB PHE A 12 36.842 20.782 -18.337 1.00 0.00 C ATOM 191 CG PHE A 12 38.180 21.546 -18.326 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.362 20.907 -18.686 1.00 0.00 C ATOM 193 CD2 PHE A 12 38.248 22.826 -17.788 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.581 21.524 -18.476 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.469 23.424 -17.555 1.00 0.00 C ATOM 196 CZ PHE A 12 40.634 22.776 -17.899 1.00 0.00 C ATOM 0 H PHE A 12 35.094 22.619 -19.005 1.00 0.00 H new ATOM 0 HA PHE A 12 36.708 20.577 -20.438 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.223 21.180 -17.533 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.049 19.740 -18.094 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.327 19.924 -19.132 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.338 23.356 -17.551 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.494 21.025 -18.764 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.511 24.403 -17.101 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.589 23.247 -17.717 1.00 0.00 H new ATOM 206 N ARG A 13 34.757 18.843 -20.516 1.00 0.00 N ATOM 207 CA ARG A 13 33.548 17.977 -20.691 1.00 0.00 C ATOM 208 C ARG A 13 34.025 16.502 -20.806 1.00 0.00 C ATOM 209 O ARG A 13 34.820 16.208 -21.708 1.00 0.00 O ATOM 210 CB ARG A 13 32.642 18.368 -21.906 1.00 0.00 C ATOM 211 CG ARG A 13 32.260 19.842 -22.209 1.00 0.00 C ATOM 212 CD ARG A 13 31.446 20.105 -23.497 1.00 0.00 C ATOM 213 NE ARG A 13 30.028 19.644 -23.453 1.00 0.00 N ATOM 214 CZ ARG A 13 29.141 19.671 -24.481 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.382 20.117 -25.722 1.00 0.00 N ATOM 216 NH2 ARG A 13 27.927 19.214 -24.235 1.00 0.00 N ATOM 0 H ARG A 13 35.504 18.654 -21.184 1.00 0.00 H new ATOM 0 HA ARG A 13 32.911 18.121 -19.818 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.131 17.980 -22.800 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.708 17.819 -21.790 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.689 20.225 -21.363 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.179 20.426 -22.264 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.458 21.175 -23.704 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.946 19.613 -24.331 1.00 0.00 H new ATOM 0 HE ARG A 13 29.692 19.272 -22.565 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.304 20.480 -25.963 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.643 20.094 -26.425 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.693 18.863 -23.307 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.223 19.212 -24.973 1.00 0.00 H new ATOM 230 N GLY A 14 33.536 15.614 -19.910 1.00 0.00 N ATOM 231 CA GLY A 14 33.950 14.186 -19.870 1.00 0.00 C ATOM 232 C GLY A 14 33.084 13.225 -18.963 1.00 0.00 C ATOM 233 O GLY A 14 32.243 13.790 -18.251 1.00 0.00 O ATOM 0 H GLY A 14 32.848 15.861 -19.198 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.936 13.798 -20.889 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.983 14.140 -19.526 1.00 0.00 H new ATOM 237 N PRO A 15 33.199 11.836 -18.900 1.00 0.00 N ATOM 238 CA PRO A 15 32.281 10.986 -18.083 1.00 0.00 C ATOM 239 C PRO A 15 32.639 10.947 -16.556 1.00 0.00 C ATOM 240 O PRO A 15 33.773 11.255 -16.171 1.00 0.00 O ATOM 241 CB PRO A 15 32.349 9.628 -18.808 1.00 0.00 C ATOM 242 CG PRO A 15 33.758 9.538 -19.369 1.00 0.00 C ATOM 243 CD PRO A 15 34.074 10.981 -19.757 1.00 0.00 C ATOM 0 HA PRO A 15 31.263 11.373 -18.033 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.147 8.806 -18.121 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.606 9.570 -19.603 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.462 9.157 -18.629 1.00 0.00 H new ATOM 0 HG3 PRO A 15 33.807 8.870 -20.229 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.127 11.209 -19.590 1.00 0.00 H new ATOM 0 HD3 PRO A 15 33.874 11.154 -20.814 1.00 0.00 H new ATOM 251 N GLY A 16 31.638 10.568 -15.729 1.00 0.00 N ATOM 252 CA GLY A 16 31.761 10.467 -14.250 1.00 0.00 C ATOM 253 C GLY A 16 31.614 11.845 -13.586 1.00 0.00 C ATOM 254 O GLY A 16 32.611 12.572 -13.562 1.00 0.00 O ATOM 0 H GLY A 16 30.709 10.320 -16.071 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.998 9.791 -13.864 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.728 10.037 -13.991 1.00 0.00 H new ATOM 258 N CYS A 17 30.401 12.181 -13.095 1.00 0.00 N ATOM 259 CA CYS A 17 30.048 13.566 -12.677 1.00 0.00 C ATOM 260 C CYS A 17 30.086 13.796 -11.111 1.00 0.00 C ATOM 261 O CYS A 17 29.046 13.518 -10.497 1.00 0.00 O ATOM 262 CB CYS A 17 28.781 13.989 -13.422 1.00 0.00 C ATOM 263 SG CYS A 17 27.234 13.433 -12.709 1.00 0.00 S ATOM 0 H CYS A 17 29.642 11.511 -12.976 1.00 0.00 H new ATOM 0 HA CYS A 17 30.828 14.264 -12.981 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.762 15.077 -13.479 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.842 13.617 -14.445 1.00 0.00 H new ATOM 268 N PRO A 18 31.175 14.326 -10.421 1.00 0.00 N ATOM 269 CA PRO A 18 31.143 14.667 -8.967 1.00 0.00 C ATOM 270 C PRO A 18 30.545 16.092 -8.659 1.00 0.00 C ATOM 271 O PRO A 18 30.206 16.843 -9.582 1.00 0.00 O ATOM 272 CB PRO A 18 32.632 14.439 -8.598 1.00 0.00 C ATOM 273 CG PRO A 18 33.460 14.864 -9.807 1.00 0.00 C ATOM 274 CD PRO A 18 32.552 14.492 -10.970 1.00 0.00 C ATOM 0 HA PRO A 18 30.464 14.070 -8.358 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.905 15.022 -7.719 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.813 13.392 -8.355 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.684 15.931 -9.791 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.414 14.338 -9.852 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.570 15.268 -11.735 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.891 13.570 -11.443 1.00 0.00 H new ATOM 282 N THR A 19 30.460 16.449 -7.352 1.00 0.00 N ATOM 283 CA THR A 19 30.132 17.818 -6.846 1.00 0.00 C ATOM 284 C THR A 19 31.188 18.910 -7.226 1.00 0.00 C ATOM 285 O THR A 19 32.330 18.569 -7.557 1.00 0.00 O ATOM 286 CB THR A 19 29.914 17.763 -5.292 1.00 0.00 C ATOM 287 OG1 THR A 19 30.820 16.886 -4.627 1.00 0.00 O ATOM 288 CG2 THR A 19 28.489 17.468 -4.851 1.00 0.00 C ATOM 0 H THR A 19 30.621 15.781 -6.598 1.00 0.00 H new ATOM 0 HA THR A 19 29.213 18.126 -7.344 1.00 0.00 H new ATOM 0 HB THR A 19 30.129 18.786 -4.984 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.637 16.895 -3.664 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.441 17.451 -3.762 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.823 18.242 -5.231 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.180 16.499 -5.243 1.00 0.00 H new ATOM 296 N VAL A 20 30.780 20.210 -7.153 1.00 0.00 N ATOM 297 CA VAL A 20 31.662 21.370 -7.488 1.00 0.00 C ATOM 298 C VAL A 20 31.565 22.506 -6.404 1.00 0.00 C ATOM 299 O VAL A 20 30.539 22.648 -5.728 1.00 0.00 O ATOM 300 CB VAL A 20 31.516 21.894 -8.983 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.116 20.945 -10.046 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.121 22.414 -9.436 1.00 0.00 C ATOM 0 H VAL A 20 29.841 20.482 -6.864 1.00 0.00 H new ATOM 0 HA VAL A 20 32.683 20.991 -7.451 1.00 0.00 H new ATOM 0 HB VAL A 20 32.131 22.792 -8.926 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.976 21.374 -11.038 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.181 20.812 -9.856 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.615 19.978 -9.995 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.173 22.737 -10.476 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.386 21.614 -9.341 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.825 23.255 -8.809 1.00 0.00 H new ATOM 312 N LYS A 21 32.664 23.288 -6.275 1.00 0.00 N ATOM 313 CA LYS A 21 32.794 24.426 -5.338 1.00 0.00 C ATOM 314 C LYS A 21 32.137 25.772 -5.855 1.00 0.00 C ATOM 315 O LYS A 21 31.931 25.826 -7.075 1.00 0.00 O ATOM 316 CB LYS A 21 34.306 24.607 -4.977 1.00 0.00 C ATOM 317 CG LYS A 21 35.465 24.874 -5.989 1.00 0.00 C ATOM 318 CD LYS A 21 35.408 26.196 -6.783 1.00 0.00 C ATOM 319 CE LYS A 21 36.709 26.560 -7.517 1.00 0.00 C ATOM 320 NZ LYS A 21 36.592 27.879 -8.160 1.00 0.00 N ATOM 0 H LYS A 21 33.504 23.140 -6.834 1.00 0.00 H new ATOM 0 HA LYS A 21 32.223 24.185 -4.441 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.342 25.431 -4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.590 23.704 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.407 24.848 -5.441 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.489 24.050 -6.703 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.601 26.131 -7.513 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.155 27.005 -6.098 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.541 26.566 -6.812 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.933 25.802 -8.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.351 27.992 -8.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.669 27.954 -8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.673 28.625 -7.440 1.00 0.00 H new ATOM 334 N PRO A 22 31.842 26.898 -5.080 1.00 0.00 N ATOM 335 CA PRO A 22 31.267 28.162 -5.635 1.00 0.00 C ATOM 336 C PRO A 22 32.229 28.866 -6.629 1.00 0.00 C ATOM 337 O PRO A 22 33.393 29.083 -6.273 1.00 0.00 O ATOM 338 CB PRO A 22 30.965 29.030 -4.400 1.00 0.00 C ATOM 339 CG PRO A 22 30.838 28.030 -3.258 1.00 0.00 C ATOM 340 CD PRO A 22 31.882 26.973 -3.598 1.00 0.00 C ATOM 0 HA PRO A 22 30.371 27.971 -6.226 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.764 29.747 -4.213 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.047 29.602 -4.531 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.037 28.495 -2.292 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.836 27.604 -3.207 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.871 27.258 -3.239 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.642 26.012 -3.142 1.00 0.00 H new ATOM 358 N VAL A 24 32.856 27.357 -10.014 1.00 0.00 N ATOM 359 CA VAL A 24 32.713 26.227 -10.993 1.00 0.00 C ATOM 360 C VAL A 24 31.242 25.700 -10.808 1.00 0.00 C ATOM 361 O VAL A 24 30.843 25.388 -9.679 1.00 0.00 O ATOM 362 CB VAL A 24 33.820 25.110 -10.784 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.723 23.889 -11.752 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.300 25.602 -10.825 1.00 0.00 C ATOM 0 HA VAL A 24 32.875 26.554 -12.020 1.00 0.00 H new ATOM 0 HB VAL A 24 33.574 24.800 -9.768 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.523 23.183 -11.528 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.759 23.398 -11.623 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.820 24.233 -12.782 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.969 24.756 -10.671 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.506 26.056 -11.794 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.460 26.339 -10.038 1.00 0.00 H new ATOM 374 N THR A 25 30.489 25.603 -11.923 1.00 0.00 N ATOM 375 CA THR A 25 29.075 25.205 -11.936 1.00 0.00 C ATOM 376 C THR A 25 28.975 24.203 -13.123 1.00 0.00 C ATOM 377 O THR A 25 28.951 24.556 -14.309 1.00 0.00 O ATOM 378 CB THR A 25 28.112 26.397 -12.129 1.00 0.00 C ATOM 379 OG1 THR A 25 28.497 27.176 -13.256 1.00 0.00 O ATOM 380 CG2 THR A 25 27.878 27.337 -10.929 1.00 0.00 C ATOM 0 H THR A 25 30.857 25.803 -12.853 1.00 0.00 H new ATOM 0 HA THR A 25 28.776 24.772 -10.981 1.00 0.00 H new ATOM 0 HB THR A 25 27.153 25.899 -12.273 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.778 26.582 -13.983 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.180 28.125 -11.214 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.463 26.768 -10.097 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.825 27.783 -10.626 1.00 0.00 H new ATOM 388 N ILE A 26 28.852 22.947 -12.705 1.00 0.00 N ATOM 389 CA ILE A 26 28.765 21.723 -13.539 1.00 0.00 C ATOM 390 C ILE A 26 27.400 21.582 -14.307 1.00 0.00 C ATOM 391 O ILE A 26 26.409 22.229 -13.944 1.00 0.00 O ATOM 392 CB ILE A 26 29.128 20.530 -12.523 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.728 19.257 -13.236 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.991 20.065 -11.525 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.921 18.629 -12.478 1.00 0.00 C ATOM 0 H ILE A 26 28.806 22.728 -11.710 1.00 0.00 H new ATOM 0 HA ILE A 26 29.460 21.731 -14.379 1.00 0.00 H new ATOM 0 HB ILE A 26 29.889 21.015 -11.911 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.943 18.508 -13.346 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.050 19.531 -14.241 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.366 19.257 -10.897 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.693 20.904 -10.896 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.130 19.714 -12.093 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.283 17.759 -13.026 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.723 19.362 -12.391 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.599 18.323 -11.482 1.00 0.00 H new ATOM 407 N ARG A 27 27.383 20.692 -15.320 1.00 0.00 N ATOM 408 CA ARG A 27 26.142 20.187 -15.954 1.00 0.00 C ATOM 409 C ARG A 27 26.468 18.696 -16.138 1.00 0.00 C ATOM 410 O ARG A 27 27.243 18.284 -17.000 1.00 0.00 O ATOM 411 CB ARG A 27 25.772 20.907 -17.251 1.00 0.00 C ATOM 412 CG ARG A 27 24.506 20.489 -18.004 1.00 0.00 C ATOM 413 CD ARG A 27 24.171 21.341 -19.232 1.00 0.00 C ATOM 414 NE ARG A 27 22.934 20.829 -19.874 1.00 0.00 N ATOM 415 CZ ARG A 27 22.415 21.236 -21.061 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.927 22.177 -21.868 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.300 20.651 -21.458 1.00 0.00 N ATOM 0 H ARG A 27 28.233 20.300 -15.725 1.00 0.00 H new ATOM 0 HA ARG A 27 25.248 20.362 -15.356 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.682 21.969 -17.022 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.612 20.799 -17.937 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.615 19.451 -18.319 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.663 20.525 -17.314 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.036 22.382 -18.938 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.998 21.315 -19.941 1.00 0.00 H new ATOM 0 HE ARG A 27 22.424 20.100 -19.375 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.787 22.660 -21.607 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.457 22.410 -22.743 1.00 0.00 H new ATOM 0 HH21 ARG A 27 20.869 19.929 -20.880 1.00 0.00 H new ATOM 0 HH22 ARG A 27 20.870 20.921 -22.342 1.00 0.00 H new ATOM 431 N CYS A 28 25.785 17.941 -15.299 1.00 0.00 N ATOM 432 CA CYS A 28 25.765 16.464 -15.352 1.00 0.00 C ATOM 433 C CYS A 28 24.473 16.093 -16.104 1.00 0.00 C ATOM 434 O CYS A 28 23.366 16.316 -15.599 1.00 0.00 O ATOM 435 CB CYS A 28 25.871 15.895 -13.936 1.00 0.00 C ATOM 436 SG CYS A 28 25.843 14.092 -13.984 1.00 0.00 S ATOM 0 H CYS A 28 25.216 18.327 -14.546 1.00 0.00 H new ATOM 0 HA CYS A 28 26.613 16.031 -15.883 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.792 16.239 -13.466 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.046 16.262 -13.326 1.00 0.00 H new ATOM 441 N GLU A 29 24.665 15.599 -17.344 1.00 0.00 N ATOM 442 CA GLU A 29 23.579 15.417 -18.352 1.00 0.00 C ATOM 443 C GLU A 29 22.798 14.121 -18.063 1.00 0.00 C ATOM 444 O GLU A 29 21.556 14.191 -17.936 1.00 0.00 O ATOM 445 CB GLU A 29 24.134 15.386 -19.809 1.00 0.00 C ATOM 446 CG GLU A 29 24.592 16.732 -20.413 1.00 0.00 C ATOM 447 CD GLU A 29 25.153 16.566 -21.819 1.00 0.00 C ATOM 448 OE1 GLU A 29 26.372 16.326 -21.955 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.378 16.674 -22.793 1.00 0.00 O ATOM 450 OXT GLU A 29 23.420 13.040 -17.964 1.00 0.00 O ATOM 0 H GLU A 29 25.582 15.310 -17.685 1.00 0.00 H new ATOM 0 HA GLU A 29 22.911 16.274 -18.269 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.979 14.698 -19.835 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.363 14.969 -20.457 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.750 17.423 -20.438 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.351 17.178 -19.770 1.00 0.00 H new