USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc=-0.000879 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc=-0.00801 X(o=-0.008,f=-0.034) USER MOD Single : A 20 SER OG : rot -170:sc= -0.164 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 4.185 -1.247 -2.580 1.00 33.45 N ATOM 17 CA CYS A 2 5.527 -1.756 -2.327 1.00 63.53 C ATOM 18 C CYS A 2 6.577 -0.884 -3.010 1.00 10.04 C ATOM 19 O CYS A 2 6.321 -0.292 -4.059 1.00 32.55 O ATOM 20 CB CYS A 2 5.649 -3.200 -2.820 1.00 41.34 C ATOM 21 SG CYS A 2 4.296 -4.290 -2.272 1.00 4.53 S ATOM 0 HA CYS A 2 5.702 -1.730 -1.251 1.00 63.53 H new ATOM 0 HB2 CYS A 2 5.682 -3.199 -3.910 1.00 41.34 H new ATOM 0 HB3 CYS A 2 6.596 -3.612 -2.473 1.00 41.34 H new ATOM 26 N ARG A 3 7.759 -0.809 -2.407 1.00 31.33 N ATOM 27 CA ARG A 3 8.847 -0.009 -2.955 1.00 1.20 C ATOM 28 C ARG A 3 10.145 -0.810 -2.993 1.00 44.31 C ATOM 29 O ARG A 3 10.212 -1.928 -2.482 1.00 42.12 O ATOM 30 CB ARG A 3 9.043 1.261 -2.125 1.00 11.11 C ATOM 31 CG ARG A 3 7.743 1.971 -1.781 1.00 64.52 C ATOM 32 CD ARG A 3 7.779 3.432 -2.199 1.00 4.34 C ATOM 33 NE ARG A 3 6.522 4.116 -1.907 1.00 61.13 N ATOM 34 CZ ARG A 3 6.143 5.242 -2.501 1.00 71.24 C ATOM 35 NH1 ARG A 3 6.920 5.807 -3.415 1.00 11.52 N ATOM 36 NH2 ARG A 3 4.984 5.804 -2.183 1.00 20.14 N ATOM 0 H ARG A 3 7.987 -1.293 -1.539 1.00 31.33 H new ATOM 0 HA ARG A 3 8.582 0.269 -3.975 1.00 1.20 H new ATOM 0 HB2 ARG A 3 9.562 1.005 -1.202 1.00 11.11 H new ATOM 0 HB3 ARG A 3 9.688 1.947 -2.674 1.00 11.11 H new ATOM 0 HG2 ARG A 3 6.911 1.470 -2.277 1.00 64.52 H new ATOM 0 HG3 ARG A 3 7.563 1.903 -0.708 1.00 64.52 H new ATOM 0 HD2 ARG A 3 8.595 3.937 -1.682 1.00 4.34 H new ATOM 0 HD3 ARG A 3 7.988 3.499 -3.267 1.00 4.34 H new ATOM 0 HE ARG A 3 5.901 3.707 -1.209 1.00 61.13 H new ATOM 0 HH11 ARG A 3 7.811 5.377 -3.663 1.00 11.52 H new ATOM 0 HH12 ARG A 3 6.627 6.672 -3.870 1.00 11.52 H new ATOM 0 HH21 ARG A 3 4.383 5.371 -1.482 1.00 20.14 H new ATOM 0 HH22 ARG A 3 4.694 6.669 -2.640 1.00 20.14 H new ATOM 50 N TYR A 4 11.174 -0.230 -3.602 1.00 30.30 N ATOM 51 CA TYR A 4 12.469 -0.891 -3.710 1.00 4.25 C ATOM 52 C TYR A 4 13.386 -0.483 -2.560 1.00 31.20 C ATOM 53 O TYR A 4 12.975 0.233 -1.646 1.00 53.33 O ATOM 54 CB TYR A 4 13.129 -0.551 -5.047 1.00 71.43 C ATOM 55 CG TYR A 4 12.819 0.845 -5.538 1.00 74.54 C ATOM 56 CD1 TYR A 4 13.506 1.946 -5.043 1.00 70.40 C ATOM 57 CD2 TYR A 4 11.838 1.062 -6.499 1.00 4.10 C ATOM 58 CE1 TYR A 4 13.225 3.223 -5.488 1.00 61.34 C ATOM 59 CE2 TYR A 4 11.552 2.336 -6.951 1.00 72.44 C ATOM 60 CZ TYR A 4 12.247 3.413 -6.443 1.00 24.43 C ATOM 61 OH TYR A 4 11.966 4.683 -6.890 1.00 53.01 O ATOM 0 H TYR A 4 11.136 0.696 -4.028 1.00 30.30 H new ATOM 0 HA TYR A 4 12.305 -1.967 -3.657 1.00 4.25 H new ATOM 0 HB2 TYR A 4 14.209 -0.661 -4.948 1.00 71.43 H new ATOM 0 HB3 TYR A 4 12.803 -1.272 -5.797 1.00 71.43 H new ATOM 0 HD1 TYR A 4 14.273 1.801 -4.297 1.00 70.40 H new ATOM 0 HD2 TYR A 4 11.291 0.221 -6.899 1.00 4.10 H new ATOM 0 HE1 TYR A 4 13.768 4.068 -5.091 1.00 61.34 H new ATOM 0 HE2 TYR A 4 10.788 2.487 -7.699 1.00 72.44 H new ATOM 0 HH TYR A 4 11.254 4.643 -7.562 1.00 53.01 H new ATOM 71 N LEU A 5 14.631 -0.944 -2.613 1.00 34.33 N ATOM 72 CA LEU A 5 15.608 -0.628 -1.577 1.00 21.21 C ATOM 73 C LEU A 5 15.673 0.876 -1.331 1.00 24.35 C ATOM 74 O LEU A 5 15.626 1.331 -0.187 1.00 63.35 O ATOM 75 CB LEU A 5 16.989 -1.152 -1.975 1.00 2.24 C ATOM 76 CG LEU A 5 17.982 -1.363 -0.831 1.00 33.32 C ATOM 77 CD1 LEU A 5 19.171 -2.185 -1.302 1.00 24.55 C ATOM 78 CD2 LEU A 5 18.443 -0.026 -0.271 1.00 45.31 C ATOM 0 H LEU A 5 14.987 -1.538 -3.362 1.00 34.33 H new ATOM 0 HA LEU A 5 15.294 -1.115 -0.654 1.00 21.21 H new ATOM 0 HB2 LEU A 5 16.859 -2.100 -2.496 1.00 2.24 H new ATOM 0 HB3 LEU A 5 17.429 -0.454 -2.687 1.00 2.24 H new ATOM 0 HG LEU A 5 17.479 -1.913 -0.035 1.00 33.32 H new ATOM 0 HD11 LEU A 5 19.867 -2.325 -0.475 1.00 24.55 H new ATOM 0 HD12 LEU A 5 18.825 -3.157 -1.654 1.00 24.55 H new ATOM 0 HD13 LEU A 5 19.675 -1.663 -2.116 1.00 24.55 H new ATOM 0 HD21 LEU A 5 19.149 -0.196 0.542 1.00 45.31 H new ATOM 0 HD22 LEU A 5 18.928 0.550 -1.059 1.00 45.31 H new ATOM 0 HD23 LEU A 5 17.582 0.527 0.105 1.00 45.31 H new ATOM 90 N PHE A 6 15.780 1.643 -2.410 1.00 71.13 N ATOM 91 CA PHE A 6 15.850 3.096 -2.312 1.00 2.12 C ATOM 92 C PHE A 6 14.467 3.692 -2.067 1.00 1.21 C ATOM 93 O PHE A 6 14.330 4.890 -1.823 1.00 54.11 O ATOM 94 CB PHE A 6 16.454 3.686 -3.588 1.00 13.41 C ATOM 95 CG PHE A 6 17.830 3.170 -3.894 1.00 45.14 C ATOM 96 CD1 PHE A 6 18.869 3.353 -2.996 1.00 44.53 C ATOM 97 CD2 PHE A 6 18.086 2.502 -5.081 1.00 72.11 C ATOM 98 CE1 PHE A 6 20.137 2.879 -3.275 1.00 45.31 C ATOM 99 CE2 PHE A 6 19.352 2.025 -5.365 1.00 54.21 C ATOM 100 CZ PHE A 6 20.379 2.215 -4.462 1.00 11.24 C ATOM 0 H PHE A 6 15.820 1.282 -3.363 1.00 71.13 H new ATOM 0 HA PHE A 6 16.489 3.348 -1.466 1.00 2.12 H new ATOM 0 HB2 PHE A 6 15.796 3.464 -4.428 1.00 13.41 H new ATOM 0 HB3 PHE A 6 16.494 4.771 -3.493 1.00 13.41 H new ATOM 0 HD1 PHE A 6 18.686 3.872 -2.067 1.00 44.53 H new ATOM 0 HD2 PHE A 6 17.287 2.352 -5.792 1.00 72.11 H new ATOM 0 HE1 PHE A 6 20.938 3.028 -2.566 1.00 45.31 H new ATOM 0 HE2 PHE A 6 19.538 1.504 -6.293 1.00 54.21 H new ATOM 0 HZ PHE A 6 21.369 1.845 -4.683 1.00 11.24 H new ATOM 110 N GLY A 7 13.444 2.846 -2.134 1.00 71.34 N ATOM 111 CA GLY A 7 12.085 3.306 -1.919 1.00 13.23 C ATOM 112 C GLY A 7 11.936 4.093 -0.632 1.00 5.13 C ATOM 113 O GLY A 7 11.714 5.303 -0.658 1.00 31.24 O ATOM 0 H GLY A 7 13.532 1.850 -2.333 1.00 71.34 H new ATOM 0 HA2 GLY A 7 11.778 3.929 -2.759 1.00 13.23 H new ATOM 0 HA3 GLY A 7 11.414 2.448 -1.896 1.00 13.23 H new ATOM 117 N GLY A 8 12.059 3.404 0.499 1.00 13.20 N ATOM 118 CA GLY A 8 11.932 4.062 1.786 1.00 1.52 C ATOM 119 C GLY A 8 10.598 3.786 2.450 1.00 13.00 C ATOM 120 O GLY A 8 9.564 4.301 2.022 1.00 62.43 O ATOM 0 H GLY A 8 12.244 2.402 0.546 1.00 13.20 H new ATOM 0 HA2 GLY A 8 12.736 3.729 2.442 1.00 1.52 H new ATOM 0 HA3 GLY A 8 12.053 5.137 1.654 1.00 1.52 H new ATOM 124 N CYS A 9 10.618 2.970 3.498 1.00 21.33 N ATOM 125 CA CYS A 9 9.401 2.623 4.222 1.00 11.10 C ATOM 126 C CYS A 9 9.624 2.699 5.730 1.00 63.43 C ATOM 127 O CYS A 9 10.719 3.021 6.190 1.00 43.40 O ATOM 128 CB CYS A 9 8.934 1.219 3.834 1.00 24.42 C ATOM 129 SG CYS A 9 10.271 -0.018 3.773 1.00 74.12 S ATOM 0 H CYS A 9 11.465 2.536 3.865 1.00 21.33 H new ATOM 0 HA CYS A 9 8.629 3.343 3.950 1.00 11.10 H new ATOM 0 HB2 CYS A 9 8.180 0.888 4.548 1.00 24.42 H new ATOM 0 HB3 CYS A 9 8.451 1.265 2.858 1.00 24.42 H new ATOM 134 N SER A 10 8.578 2.398 6.493 1.00 4.20 N ATOM 135 CA SER A 10 8.659 2.435 7.949 1.00 53.24 C ATOM 136 C SER A 10 8.597 1.027 8.532 1.00 34.10 C ATOM 137 O SER A 10 9.066 0.782 9.644 1.00 53.35 O ATOM 138 CB SER A 10 7.525 3.287 8.521 1.00 15.35 C ATOM 139 OG SER A 10 6.291 2.591 8.477 1.00 50.24 O ATOM 0 H SER A 10 7.665 2.126 6.128 1.00 4.20 H new ATOM 0 HA SER A 10 9.614 2.881 8.225 1.00 53.24 H new ATOM 0 HB2 SER A 10 7.755 3.560 9.551 1.00 15.35 H new ATOM 0 HB3 SER A 10 7.443 4.215 7.956 1.00 15.35 H new ATOM 0 HG SER A 10 5.583 3.157 8.850 1.00 50.24 H new ATOM 145 N SER A 11 8.014 0.104 7.773 1.00 30.04 N ATOM 146 CA SER A 11 7.886 -1.280 8.215 1.00 2.35 C ATOM 147 C SER A 11 8.310 -2.244 7.112 1.00 51.03 C ATOM 148 O SER A 11 8.411 -1.865 5.944 1.00 30.22 O ATOM 149 CB SER A 11 6.445 -1.571 8.638 1.00 70.43 C ATOM 150 OG SER A 11 6.352 -2.816 9.309 1.00 42.00 O ATOM 0 H SER A 11 7.623 0.290 6.849 1.00 30.04 H new ATOM 0 HA SER A 11 8.544 -1.425 9.072 1.00 2.35 H new ATOM 0 HB2 SER A 11 6.086 -0.775 9.291 1.00 70.43 H new ATOM 0 HB3 SER A 11 5.799 -1.578 7.760 1.00 70.43 H new ATOM 0 HG SER A 11 5.422 -2.978 9.571 1.00 42.00 H new ATOM 156 N THR A 12 8.557 -3.494 7.490 1.00 61.44 N ATOM 157 CA THR A 12 8.971 -4.514 6.534 1.00 41.00 C ATOM 158 C THR A 12 7.821 -4.904 5.613 1.00 34.02 C ATOM 159 O THR A 12 8.038 -5.405 4.510 1.00 22.43 O ATOM 160 CB THR A 12 9.492 -5.775 7.248 1.00 21.25 C ATOM 161 OG1 THR A 12 8.466 -6.325 8.082 1.00 73.42 O ATOM 162 CG2 THR A 12 10.717 -5.453 8.090 1.00 24.04 C ATOM 0 H THR A 12 8.478 -3.825 8.452 1.00 61.44 H new ATOM 0 HA THR A 12 9.777 -4.082 5.941 1.00 41.00 H new ATOM 0 HB THR A 12 9.774 -6.505 6.489 1.00 21.25 H new ATOM 0 HG1 THR A 12 8.805 -7.127 8.531 1.00 73.42 H new ATOM 0 HG21 THR A 12 11.067 -6.359 8.585 1.00 24.04 H new ATOM 0 HG22 THR A 12 11.507 -5.062 7.449 1.00 24.04 H new ATOM 0 HG23 THR A 12 10.457 -4.707 8.841 1.00 24.04 H new ATOM 170 N SER A 13 6.595 -4.670 6.073 1.00 65.12 N ATOM 171 CA SER A 13 5.410 -5.000 5.291 1.00 73.22 C ATOM 172 C SER A 13 5.438 -4.296 3.938 1.00 52.22 C ATOM 173 O SER A 13 4.808 -4.743 2.980 1.00 75.15 O ATOM 174 CB SER A 13 4.144 -4.610 6.056 1.00 54.23 C ATOM 175 OG SER A 13 3.049 -5.429 5.682 1.00 23.24 O ATOM 0 H SER A 13 6.397 -4.253 6.983 1.00 65.12 H new ATOM 0 HA SER A 13 5.406 -6.077 5.120 1.00 73.22 H new ATOM 0 HB2 SER A 13 4.321 -4.701 7.128 1.00 54.23 H new ATOM 0 HB3 SER A 13 3.904 -3.565 5.860 1.00 54.23 H new ATOM 0 HG SER A 13 2.253 -5.161 6.186 1.00 23.24 H new ATOM 181 N ASP A 14 6.173 -3.192 3.868 1.00 10.52 N ATOM 182 CA ASP A 14 6.285 -2.424 2.633 1.00 22.31 C ATOM 183 C ASP A 14 7.163 -3.152 1.619 1.00 13.13 C ATOM 184 O ASP A 14 6.866 -3.168 0.424 1.00 24.12 O ATOM 185 CB ASP A 14 6.860 -1.036 2.920 1.00 33.23 C ATOM 186 CG ASP A 14 5.785 -0.027 3.273 1.00 2.42 C ATOM 187 OD1 ASP A 14 4.906 0.227 2.423 1.00 64.14 O ATOM 188 OD2 ASP A 14 5.823 0.509 4.400 1.00 15.33 O ATOM 0 H ASP A 14 6.701 -2.808 4.652 1.00 10.52 H new ATOM 0 HA ASP A 14 5.286 -2.314 2.211 1.00 22.31 H new ATOM 0 HB2 ASP A 14 7.574 -1.104 3.741 1.00 33.23 H new ATOM 0 HB3 ASP A 14 7.410 -0.686 2.047 1.00 33.23 H new ATOM 193 N CYS A 15 8.245 -3.752 2.104 1.00 73.01 N ATOM 194 CA CYS A 15 9.167 -4.480 1.241 1.00 20.10 C ATOM 195 C CYS A 15 8.490 -5.705 0.632 1.00 4.03 C ATOM 196 O CYS A 15 8.126 -6.644 1.341 1.00 2.54 O ATOM 197 CB CYS A 15 10.406 -4.908 2.030 1.00 44.33 C ATOM 198 SG CYS A 15 11.432 -3.520 2.614 1.00 54.35 S ATOM 0 H CYS A 15 8.505 -3.748 3.090 1.00 73.01 H new ATOM 0 HA CYS A 15 9.471 -3.815 0.432 1.00 20.10 H new ATOM 0 HB2 CYS A 15 10.090 -5.499 2.890 1.00 44.33 H new ATOM 0 HB3 CYS A 15 11.016 -5.558 1.403 1.00 44.33 H new ATOM 203 N CYS A 16 8.326 -5.689 -0.686 1.00 54.21 N ATOM 204 CA CYS A 16 7.693 -6.797 -1.392 1.00 1.41 C ATOM 205 C CYS A 16 8.660 -7.429 -2.389 1.00 31.44 C ATOM 206 O CYS A 16 8.409 -8.516 -2.911 1.00 14.32 O ATOM 207 CB CYS A 16 6.437 -6.314 -2.119 1.00 75.43 C ATOM 208 SG CYS A 16 5.183 -5.572 -1.026 1.00 1.14 S ATOM 0 H CYS A 16 8.623 -4.921 -1.288 1.00 54.21 H new ATOM 0 HA CYS A 16 7.412 -7.551 -0.657 1.00 1.41 H new ATOM 0 HB2 CYS A 16 6.726 -5.581 -2.873 1.00 75.43 H new ATOM 0 HB3 CYS A 16 5.990 -7.156 -2.648 1.00 75.43 H new ATOM 213 N LYS A 17 9.767 -6.742 -2.648 1.00 22.30 N ATOM 214 CA LYS A 17 10.774 -7.236 -3.580 1.00 52.23 C ATOM 215 C LYS A 17 11.873 -7.995 -2.843 1.00 55.22 C ATOM 216 O LYS A 17 13.050 -7.897 -3.192 1.00 74.40 O ATOM 217 CB LYS A 17 11.382 -6.074 -4.368 1.00 45.50 C ATOM 218 CG LYS A 17 10.359 -5.264 -5.146 1.00 64.43 C ATOM 219 CD LYS A 17 10.038 -5.910 -6.483 1.00 73.44 C ATOM 220 CE LYS A 17 9.496 -4.895 -7.477 1.00 53.52 C ATOM 221 NZ LYS A 17 9.632 -5.367 -8.883 1.00 13.30 N ATOM 0 H LYS A 17 9.990 -5.841 -2.225 1.00 22.30 H new ATOM 0 HA LYS A 17 10.286 -7.922 -4.273 1.00 52.23 H new ATOM 0 HB2 LYS A 17 11.907 -5.414 -3.678 1.00 45.50 H new ATOM 0 HB3 LYS A 17 12.126 -6.466 -5.062 1.00 45.50 H new ATOM 0 HG2 LYS A 17 9.446 -5.168 -4.558 1.00 64.43 H new ATOM 0 HG3 LYS A 17 10.740 -4.256 -5.310 1.00 64.43 H new ATOM 0 HD2 LYS A 17 10.937 -6.374 -6.889 1.00 73.44 H new ATOM 0 HD3 LYS A 17 9.306 -6.705 -6.338 1.00 73.44 H new ATOM 0 HE2 LYS A 17 8.446 -4.699 -7.260 1.00 53.52 H new ATOM 0 HE3 LYS A 17 10.028 -3.951 -7.358 1.00 53.52 H new ATOM 0 HZ1 LYS A 17 9.251 -4.647 -9.529 1.00 13.30 H new ATOM 0 HZ2 LYS A 17 10.636 -5.530 -9.099 1.00 13.30 H new ATOM 0 HZ3 LYS A 17 9.104 -6.255 -9.004 1.00 13.30 H new ATOM 235 N HIS A 18 11.481 -8.752 -1.823 1.00 53.12 N ATOM 236 CA HIS A 18 12.433 -9.530 -1.038 1.00 51.52 C ATOM 237 C HIS A 18 13.415 -8.614 -0.313 1.00 33.31 C ATOM 238 O HIS A 18 14.605 -8.915 -0.217 1.00 63.10 O ATOM 239 CB HIS A 18 13.195 -10.502 -1.939 1.00 74.21 C ATOM 240 CG HIS A 18 12.310 -11.279 -2.865 1.00 31.12 C ATOM 241 ND1 HIS A 18 12.441 -11.244 -4.237 1.00 52.10 N ATOM 242 CD2 HIS A 18 11.278 -12.117 -2.608 1.00 43.12 C ATOM 243 CE1 HIS A 18 11.527 -12.025 -4.784 1.00 52.05 C ATOM 244 NE2 HIS A 18 10.809 -12.567 -3.818 1.00 14.05 N ATOM 0 H HIS A 18 10.511 -8.843 -1.521 1.00 53.12 H new ATOM 0 HA HIS A 18 11.875 -10.098 -0.294 1.00 51.52 H new ATOM 0 HB2 HIS A 18 13.923 -9.944 -2.528 1.00 74.21 H new ATOM 0 HB3 HIS A 18 13.756 -11.199 -1.316 1.00 74.21 H new ATOM 0 HD2 HIS A 18 10.895 -12.382 -1.634 1.00 43.12 H new ATOM 0 HE1 HIS A 18 11.390 -12.192 -5.842 1.00 52.05 H new ATOM 0 HE2 HIS A 18 10.032 -13.215 -3.949 1.00 14.05 H new ATOM 252 N LEU A 19 12.909 -7.496 0.195 1.00 35.24 N ATOM 253 CA LEU A 19 13.741 -6.536 0.912 1.00 50.03 C ATOM 254 C LEU A 19 13.367 -6.487 2.390 1.00 60.23 C ATOM 255 O LEU A 19 12.303 -6.962 2.787 1.00 23.22 O ATOM 256 CB LEU A 19 13.598 -5.145 0.292 1.00 42.14 C ATOM 257 CG LEU A 19 14.105 -4.995 -1.143 1.00 55.44 C ATOM 258 CD1 LEU A 19 13.216 -4.039 -1.925 1.00 65.34 C ATOM 259 CD2 LEU A 19 15.548 -4.512 -1.152 1.00 13.01 C ATOM 0 H LEU A 19 11.926 -7.232 0.124 1.00 35.24 H new ATOM 0 HA LEU A 19 14.779 -6.859 0.830 1.00 50.03 H new ATOM 0 HB2 LEU A 19 12.545 -4.865 0.315 1.00 42.14 H new ATOM 0 HB3 LEU A 19 14.131 -4.432 0.921 1.00 42.14 H new ATOM 0 HG LEU A 19 14.067 -5.972 -1.625 1.00 55.44 H new ATOM 0 HD11 LEU A 19 13.591 -3.944 -2.944 1.00 65.34 H new ATOM 0 HD12 LEU A 19 12.197 -4.426 -1.948 1.00 65.34 H new ATOM 0 HD13 LEU A 19 13.222 -3.061 -1.444 1.00 65.34 H new ATOM 0 HD21 LEU A 19 15.892 -4.411 -2.182 1.00 13.01 H new ATOM 0 HD22 LEU A 19 15.611 -3.545 -0.652 1.00 13.01 H new ATOM 0 HD23 LEU A 19 16.176 -5.233 -0.629 1.00 13.01 H new ATOM 271 N SER A 20 14.248 -5.908 3.199 1.00 41.21 N ATOM 272 CA SER A 20 14.011 -5.798 4.634 1.00 44.14 C ATOM 273 C SER A 20 14.035 -4.339 5.078 1.00 42.40 C ATOM 274 O SER A 20 15.076 -3.682 5.038 1.00 23.12 O ATOM 275 CB SER A 20 15.062 -6.596 5.408 1.00 43.11 C ATOM 276 OG SER A 20 14.694 -7.961 5.509 1.00 40.50 O ATOM 0 H SER A 20 15.132 -5.508 2.886 1.00 41.21 H new ATOM 0 HA SER A 20 13.024 -6.208 4.847 1.00 44.14 H new ATOM 0 HB2 SER A 20 16.027 -6.512 4.908 1.00 43.11 H new ATOM 0 HB3 SER A 20 15.182 -6.174 6.406 1.00 43.11 H new ATOM 0 HG SER A 20 15.294 -8.416 6.136 1.00 40.50 H new ATOM 282 N CYS A 21 12.880 -3.837 5.501 1.00 10.34 N ATOM 283 CA CYS A 21 12.766 -2.455 5.953 1.00 35.43 C ATOM 284 C CYS A 21 13.327 -2.296 7.363 1.00 33.24 C ATOM 285 O CYS A 21 12.717 -2.735 8.338 1.00 34.15 O ATOM 286 CB CYS A 21 11.304 -2.006 5.920 1.00 14.45 C ATOM 287 SG CYS A 21 11.079 -0.234 5.558 1.00 35.53 S ATOM 0 H CYS A 21 12.009 -4.367 5.540 1.00 10.34 H new ATOM 0 HA CYS A 21 13.347 -1.828 5.277 1.00 35.43 H new ATOM 0 HB2 CYS A 21 10.772 -2.590 5.169 1.00 14.45 H new ATOM 0 HB3 CYS A 21 10.844 -2.231 6.882 1.00 14.45 H new ATOM 292 N ARG A 22 14.492 -1.665 7.463 1.00 61.33 N ATOM 293 CA ARG A 22 15.136 -1.449 8.753 1.00 42.35 C ATOM 294 C ARG A 22 14.564 -0.215 9.446 1.00 63.45 C ATOM 295 O ARG A 22 14.342 0.817 8.813 1.00 1.22 O ATOM 296 CB ARG A 22 16.647 -1.291 8.572 1.00 1.20 C ATOM 297 CG ARG A 22 17.341 -2.561 8.107 1.00 51.42 C ATOM 298 CD ARG A 22 18.847 -2.473 8.294 1.00 45.24 C ATOM 299 NE ARG A 22 19.219 -2.372 9.702 1.00 23.23 N ATOM 300 CZ ARG A 22 19.258 -3.412 10.528 1.00 15.23 C ATOM 301 NH1 ARG A 22 18.949 -4.624 10.089 1.00 54.24 N ATOM 302 NH2 ARG A 22 19.606 -3.240 11.797 1.00 32.22 N ATOM 0 H ARG A 22 15.009 -1.294 6.666 1.00 61.33 H new ATOM 0 HA ARG A 22 14.941 -2.320 9.379 1.00 42.35 H new ATOM 0 HB2 ARG A 22 16.837 -0.498 7.849 1.00 1.20 H new ATOM 0 HB3 ARG A 22 17.086 -0.972 9.517 1.00 1.20 H new ATOM 0 HG2 ARG A 22 16.953 -3.414 8.664 1.00 51.42 H new ATOM 0 HG3 ARG A 22 17.113 -2.737 7.056 1.00 51.42 H new ATOM 0 HD2 ARG A 22 19.318 -3.353 7.857 1.00 45.24 H new ATOM 0 HD3 ARG A 22 19.229 -1.606 7.755 1.00 45.24 H new ATOM 0 HE ARG A 22 19.462 -1.453 10.072 1.00 23.23 H new ATOM 0 HH11 ARG A 22 18.680 -4.760 9.115 1.00 54.24 H new ATOM 0 HH12 ARG A 22 18.980 -5.420 10.726 1.00 54.24 H new ATOM 0 HH21 ARG A 22 19.844 -2.309 12.139 1.00 32.22 H new ATOM 0 HH22 ARG A 22 19.636 -4.039 12.430 1.00 32.22 H new ATOM 316 N SER A 23 14.328 -0.331 10.748 1.00 30.24 N ATOM 317 CA SER A 23 13.778 0.773 11.527 1.00 71.54 C ATOM 318 C SER A 23 14.847 1.824 11.809 1.00 32.21 C ATOM 319 O SER A 23 14.558 2.886 12.361 1.00 62.20 O ATOM 320 CB SER A 23 13.195 0.255 12.843 1.00 55.41 C ATOM 321 OG SER A 23 14.136 0.366 13.896 1.00 12.44 O ATOM 0 H SER A 23 14.509 -1.178 11.287 1.00 30.24 H new ATOM 0 HA SER A 23 12.983 1.237 10.944 1.00 71.54 H new ATOM 0 HB2 SER A 23 12.296 0.819 13.093 1.00 55.41 H new ATOM 0 HB3 SER A 23 12.896 -0.787 12.727 1.00 55.41 H new ATOM 0 HG SER A 23 13.739 0.030 14.726 1.00 12.44 H new ATOM 327 N ASP A 24 16.082 1.520 11.427 1.00 61.32 N ATOM 328 CA ASP A 24 17.196 2.438 11.637 1.00 35.43 C ATOM 329 C ASP A 24 17.154 3.583 10.630 1.00 33.32 C ATOM 330 O ASP A 24 17.078 4.752 11.008 1.00 60.21 O ATOM 331 CB ASP A 24 18.527 1.693 11.526 1.00 33.41 C ATOM 332 CG ASP A 24 18.841 0.881 12.767 1.00 21.32 C ATOM 333 OD1 ASP A 24 19.060 1.490 13.835 1.00 25.14 O ATOM 334 OD2 ASP A 24 18.867 -0.364 12.671 1.00 41.13 O ATOM 0 H ASP A 24 16.338 0.645 10.970 1.00 61.32 H new ATOM 0 HA ASP A 24 17.106 2.856 12.639 1.00 35.43 H new ATOM 0 HB2 ASP A 24 18.499 1.032 10.660 1.00 33.41 H new ATOM 0 HB3 ASP A 24 19.329 2.411 11.353 1.00 33.41 H new ATOM 339 N TRP A 25 17.204 3.238 9.349 1.00 44.34 N ATOM 340 CA TRP A 25 17.173 4.238 8.287 1.00 44.00 C ATOM 341 C TRP A 25 15.781 4.338 7.674 1.00 11.32 C ATOM 342 O TRP A 25 15.481 5.280 6.940 1.00 71.12 O ATOM 343 CB TRP A 25 18.197 3.894 7.204 1.00 61.40 C ATOM 344 CG TRP A 25 19.548 4.493 7.451 1.00 1.43 C ATOM 345 CD1 TRP A 25 20.370 4.251 8.515 1.00 63.05 C ATOM 346 CD2 TRP A 25 20.232 5.437 6.620 1.00 62.25 C ATOM 347 NE1 TRP A 25 21.524 4.987 8.394 1.00 64.13 N ATOM 348 CE2 TRP A 25 21.465 5.722 7.239 1.00 34.14 C ATOM 349 CE3 TRP A 25 19.925 6.067 5.411 1.00 72.24 C ATOM 350 CZ2 TRP A 25 22.386 6.610 6.690 1.00 32.04 C ATOM 351 CZ3 TRP A 25 20.840 6.948 4.867 1.00 11.13 C ATOM 352 CH2 TRP A 25 22.059 7.213 5.506 1.00 33.42 C ATOM 0 H TRP A 25 17.266 2.275 9.020 1.00 44.34 H new ATOM 0 HA TRP A 25 17.427 5.204 8.724 1.00 44.00 H new ATOM 0 HB2 TRP A 25 18.295 2.810 7.138 1.00 61.40 H new ATOM 0 HB3 TRP A 25 17.825 4.240 6.240 1.00 61.40 H new ATOM 0 HD1 TRP A 25 20.146 3.580 9.331 1.00 63.05 H new ATOM 0 HE1 TRP A 25 22.299 4.986 9.057 1.00 64.13 H new ATOM 0 HE3 TRP A 25 18.989 5.869 4.910 1.00 72.24 H new ATOM 0 HZ2 TRP A 25 23.326 6.816 7.181 1.00 32.04 H new ATOM 0 HZ3 TRP A 25 20.612 7.441 3.933 1.00 11.13 H new ATOM 0 HH2 TRP A 25 22.754 7.906 5.055 1.00 33.42 H new ATOM 363 N LYS A 26 14.933 3.362 7.980 1.00 12.43 N ATOM 364 CA LYS A 26 13.570 3.341 7.461 1.00 5.11 C ATOM 365 C LYS A 26 13.569 3.200 5.942 1.00 2.23 C ATOM 366 O LYS A 26 12.932 3.983 5.237 1.00 35.41 O ATOM 367 CB LYS A 26 12.828 4.617 7.866 1.00 23.32 C ATOM 368 CG LYS A 26 13.018 4.993 9.325 1.00 10.43 C ATOM 369 CD LYS A 26 12.220 6.234 9.689 1.00 33.03 C ATOM 370 CE LYS A 26 12.431 6.626 11.143 1.00 3.25 C ATOM 371 NZ LYS A 26 11.784 7.928 11.467 1.00 71.32 N ATOM 0 H LYS A 26 15.166 2.575 8.585 1.00 12.43 H new ATOM 0 HA LYS A 26 13.058 2.479 7.889 1.00 5.11 H new ATOM 0 HB2 LYS A 26 13.170 5.441 7.240 1.00 23.32 H new ATOM 0 HB3 LYS A 26 11.764 4.487 7.668 1.00 23.32 H new ATOM 0 HG2 LYS A 26 12.709 4.162 9.959 1.00 10.43 H new ATOM 0 HG3 LYS A 26 14.076 5.169 9.522 1.00 10.43 H new ATOM 0 HD2 LYS A 26 12.515 7.060 9.042 1.00 33.03 H new ATOM 0 HD3 LYS A 26 11.160 6.052 9.510 1.00 33.03 H new ATOM 0 HE2 LYS A 26 12.026 5.848 11.791 1.00 3.25 H new ATOM 0 HE3 LYS A 26 13.499 6.690 11.350 1.00 3.25 H new ATOM 0 HZ1 LYS A 26 11.951 8.159 12.467 1.00 71.32 H new ATOM 0 HZ2 LYS A 26 12.188 8.675 10.867 1.00 71.32 H new ATOM 0 HZ3 LYS A 26 10.761 7.860 11.294 1.00 71.32 H new ATOM 385 N TYR A 27 14.285 2.198 5.445 1.00 5.02 N ATOM 386 CA TYR A 27 14.367 1.956 4.010 1.00 65.52 C ATOM 387 C TYR A 27 14.627 0.480 3.720 1.00 11.25 C ATOM 388 O TYR A 27 15.393 -0.178 4.425 1.00 14.14 O ATOM 389 CB TYR A 27 15.474 2.811 3.389 1.00 34.42 C ATOM 390 CG TYR A 27 16.859 2.233 3.571 1.00 2.30 C ATOM 391 CD1 TYR A 27 17.344 1.924 4.836 1.00 42.23 C ATOM 392 CD2 TYR A 27 17.683 1.996 2.477 1.00 0.05 C ATOM 393 CE1 TYR A 27 18.610 1.397 5.006 1.00 13.33 C ATOM 394 CE2 TYR A 27 18.949 1.468 2.638 1.00 5.05 C ATOM 395 CZ TYR A 27 19.408 1.171 3.905 1.00 64.12 C ATOM 396 OH TYR A 27 20.669 0.645 4.070 1.00 22.14 O ATOM 0 H TYR A 27 14.817 1.540 6.015 1.00 5.02 H new ATOM 0 HA TYR A 27 13.411 2.233 3.566 1.00 65.52 H new ATOM 0 HB2 TYR A 27 15.276 2.929 2.324 1.00 34.42 H new ATOM 0 HB3 TYR A 27 15.444 3.807 3.831 1.00 34.42 H new ATOM 0 HD1 TYR A 27 16.721 2.099 5.701 1.00 42.23 H new ATOM 0 HD2 TYR A 27 17.327 2.229 1.484 1.00 0.05 H new ATOM 0 HE1 TYR A 27 18.972 1.163 5.996 1.00 13.33 H new ATOM 0 HE2 TYR A 27 19.576 1.289 1.777 1.00 5.05 H new ATOM 0 HH TYR A 27 21.099 0.547 3.195 1.00 22.14 H new ATOM 406 N CYS A 28 13.983 -0.033 2.677 1.00 25.44 N ATOM 407 CA CYS A 28 14.143 -1.430 2.292 1.00 33.42 C ATOM 408 C CYS A 28 15.618 -1.784 2.124 1.00 12.45 C ATOM 409 O CYS A 28 16.431 -0.938 1.752 1.00 34.01 O ATOM 410 CB CYS A 28 13.389 -1.712 0.991 1.00 14.51 C ATOM 411 SG CYS A 28 11.638 -2.156 1.228 1.00 71.24 S ATOM 0 H CYS A 28 13.346 0.498 2.083 1.00 25.44 H new ATOM 0 HA CYS A 28 13.727 -2.049 3.087 1.00 33.42 H new ATOM 0 HB2 CYS A 28 13.446 -0.831 0.352 1.00 14.51 H new ATOM 0 HB3 CYS A 28 13.890 -2.522 0.462 1.00 14.51 H new ATOM 416 N ALA A 29 15.955 -3.039 2.402 1.00 41.21 N ATOM 417 CA ALA A 29 17.331 -3.505 2.280 1.00 52.12 C ATOM 418 C ALA A 29 17.397 -4.831 1.530 1.00 35.21 C ATOM 419 O ALA A 29 16.544 -5.700 1.712 1.00 73.25 O ATOM 420 CB ALA A 29 17.966 -3.642 3.656 1.00 73.03 C ATOM 0 H ALA A 29 15.294 -3.751 2.713 1.00 41.21 H new ATOM 0 HA ALA A 29 17.890 -2.765 1.707 1.00 52.12 H new ATOM 0 HB1 ALA A 29 18.993 -3.991 3.550 1.00 73.03 H new ATOM 0 HB2 ALA A 29 17.961 -2.674 4.157 1.00 73.03 H new ATOM 0 HB3 ALA A 29 17.399 -4.360 4.249 1.00 73.03 H new ATOM 426 N TRP A 30 18.413 -4.979 0.688 1.00 33.30 N ATOM 427 CA TRP A 30 18.588 -6.200 -0.090 1.00 25.50 C ATOM 428 C TRP A 30 19.130 -7.328 0.782 1.00 45.13 C ATOM 429 O TRP A 30 19.595 -7.094 1.897 1.00 3.34 O ATOM 430 CB TRP A 30 19.534 -5.949 -1.266 1.00 13.11 C ATOM 431 CG TRP A 30 18.819 -5.647 -2.548 1.00 61.13 C ATOM 432 CD1 TRP A 30 19.060 -4.602 -3.394 1.00 74.22 C ATOM 433 CD2 TRP A 30 17.747 -6.397 -3.129 1.00 35.13 C ATOM 434 NE1 TRP A 30 18.201 -4.658 -4.466 1.00 11.44 N ATOM 435 CE2 TRP A 30 17.386 -5.750 -4.327 1.00 1.22 C ATOM 436 CE3 TRP A 30 17.057 -7.553 -2.754 1.00 60.52 C ATOM 437 CZ2 TRP A 30 16.366 -6.221 -5.149 1.00 65.14 C ATOM 438 CZ3 TRP A 30 16.045 -8.020 -3.572 1.00 1.33 C ATOM 439 CH2 TRP A 30 15.708 -7.355 -4.758 1.00 60.23 C ATOM 0 H TRP A 30 19.128 -4.269 0.526 1.00 33.30 H new ATOM 0 HA TRP A 30 17.613 -6.499 -0.474 1.00 25.50 H new ATOM 0 HB2 TRP A 30 20.194 -5.117 -1.021 1.00 13.11 H new ATOM 0 HB3 TRP A 30 20.166 -6.826 -1.408 1.00 13.11 H new ATOM 0 HD1 TRP A 30 19.814 -3.844 -3.243 1.00 74.22 H new ATOM 0 HE1 TRP A 30 18.175 -3.994 -5.240 1.00 11.44 H new ATOM 0 HE3 TRP A 30 17.310 -8.072 -1.841 1.00 60.52 H new ATOM 0 HZ2 TRP A 30 16.103 -5.709 -6.063 1.00 65.14 H new ATOM 0 HZ3 TRP A 30 15.505 -8.913 -3.292 1.00 1.33 H new ATOM 0 HH2 TRP A 30 14.913 -7.745 -5.376 1.00 60.23 H new ATOM 450 N ASP A 31 19.068 -8.551 0.266 1.00 10.42 N ATOM 451 CA ASP A 31 19.554 -9.715 0.998 1.00 42.31 C ATOM 452 C ASP A 31 18.903 -9.802 2.375 1.00 44.31 C ATOM 453 O ASP A 31 19.500 -10.310 3.323 1.00 14.25 O ATOM 454 CB ASP A 31 21.076 -9.654 1.142 1.00 34.11 C ATOM 455 CG ASP A 31 21.767 -9.308 -0.162 1.00 4.03 C ATOM 456 OD1 ASP A 31 21.892 -8.103 -0.466 1.00 3.11 O ATOM 457 OD2 ASP A 31 22.185 -10.242 -0.878 1.00 13.04 O ATOM 0 H ASP A 31 18.686 -8.762 -0.656 1.00 10.42 H new ATOM 0 HA ASP A 31 19.286 -10.607 0.433 1.00 42.31 H new ATOM 0 HB2 ASP A 31 21.337 -8.912 1.896 1.00 34.11 H new ATOM 0 HB3 ASP A 31 21.443 -10.616 1.500 1.00 34.11 H new ATOM 462 N GLY A 32 17.676 -9.301 2.477 1.00 52.04 N ATOM 463 CA GLY A 32 16.965 -9.331 3.741 1.00 11.14 C ATOM 464 C GLY A 32 17.775 -8.736 4.876 1.00 22.31 C ATOM 465 O GLY A 32 18.352 -7.657 4.739 1.00 15.41 O ATOM 0 H GLY A 32 17.162 -8.875 1.706 1.00 52.04 H new ATOM 0 HA2 GLY A 32 16.028 -8.782 3.641 1.00 11.14 H new ATOM 0 HA3 GLY A 32 16.706 -10.361 3.985 1.00 11.14 H new