USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 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= -0.0478 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+ 155:sc= -0.143 (180deg=-0.582) USER MOD Single : A 18 HIS : no HD1:sc= -0.613 K(o=-0.61,f=-0.1) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -41:sc= 0.0172 USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= -0.0619 (180deg=-0.423) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 4.164 -1.213 -2.243 1.00 72.43 N ATOM 17 CA CYS A 2 5.508 -1.768 -2.142 1.00 61.53 C ATOM 18 C CYS A 2 6.519 -0.878 -2.858 1.00 65.14 C ATOM 19 O CYS A 2 6.222 -0.299 -3.903 1.00 52.12 O ATOM 20 CB CYS A 2 5.546 -3.179 -2.733 1.00 74.21 C ATOM 21 SG CYS A 2 4.208 -4.268 -2.145 1.00 4.50 S ATOM 0 HA CYS A 2 5.776 -1.816 -1.086 1.00 61.53 H new ATOM 0 HB2 CYS A 2 5.491 -3.108 -3.819 1.00 74.21 H new ATOM 0 HB3 CYS A 2 6.505 -3.637 -2.491 1.00 74.21 H new ATOM 26 N ARG A 3 7.716 -0.774 -2.289 1.00 32.41 N ATOM 27 CA ARG A 3 8.771 0.046 -2.872 1.00 31.42 C ATOM 28 C ARG A 3 10.084 -0.729 -2.945 1.00 54.01 C ATOM 29 O ARG A 3 10.189 -1.841 -2.428 1.00 64.42 O ATOM 30 CB ARG A 3 8.965 1.323 -2.052 1.00 61.24 C ATOM 31 CG ARG A 3 7.664 2.032 -1.713 1.00 45.31 C ATOM 32 CD ARG A 3 7.662 3.465 -2.223 1.00 1.01 C ATOM 33 NE ARG A 3 6.445 4.178 -1.845 1.00 40.41 N ATOM 34 CZ ARG A 3 6.010 5.269 -2.466 1.00 12.11 C ATOM 35 NH1 ARG A 3 6.689 5.769 -3.489 1.00 74.13 N ATOM 36 NH2 ARG A 3 4.893 5.862 -2.064 1.00 30.05 N ATOM 0 H ARG A 3 7.979 -1.248 -1.425 1.00 32.41 H new ATOM 0 HA ARG A 3 8.471 0.315 -3.885 1.00 31.42 H new ATOM 0 HB2 ARG A 3 9.486 1.075 -1.127 1.00 61.24 H new ATOM 0 HB3 ARG A 3 9.608 2.007 -2.606 1.00 61.24 H new ATOM 0 HG2 ARG A 3 6.827 1.488 -2.150 1.00 45.31 H new ATOM 0 HG3 ARG A 3 7.517 2.029 -0.633 1.00 45.31 H new ATOM 0 HD2 ARG A 3 8.529 3.992 -1.826 1.00 1.01 H new ATOM 0 HD3 ARG A 3 7.759 3.464 -3.309 1.00 1.01 H new ATOM 0 HE ARG A 3 5.899 3.819 -1.062 1.00 40.41 H new ATOM 0 HH11 ARG A 3 7.548 5.316 -3.801 1.00 74.13 H new ATOM 0 HH12 ARG A 3 6.353 6.607 -3.964 1.00 74.13 H new ATOM 0 HH21 ARG A 3 4.368 5.480 -1.278 1.00 30.05 H new ATOM 0 HH22 ARG A 3 4.560 6.700 -2.541 1.00 30.05 H new ATOM 50 N TYR A 4 11.080 -0.134 -3.591 1.00 3.23 N ATOM 51 CA TYR A 4 12.385 -0.769 -3.734 1.00 51.34 C ATOM 52 C TYR A 4 13.304 -0.393 -2.576 1.00 61.11 C ATOM 53 O TYR A 4 12.892 0.288 -1.636 1.00 33.40 O ATOM 54 CB TYR A 4 13.028 -0.365 -5.062 1.00 63.32 C ATOM 55 CG TYR A 4 12.703 1.049 -5.488 1.00 32.51 C ATOM 56 CD1 TYR A 4 13.422 2.128 -4.989 1.00 61.15 C ATOM 57 CD2 TYR A 4 11.676 1.305 -6.388 1.00 13.34 C ATOM 58 CE1 TYR A 4 13.128 3.422 -5.375 1.00 31.50 C ATOM 59 CE2 TYR A 4 11.375 2.595 -6.780 1.00 5.32 C ATOM 60 CZ TYR A 4 12.104 3.650 -6.271 1.00 1.04 C ATOM 61 OH TYR A 4 11.807 4.937 -6.658 1.00 22.32 O ATOM 0 H TYR A 4 11.009 0.787 -4.024 1.00 3.23 H new ATOM 0 HA TYR A 4 12.239 -1.849 -3.722 1.00 51.34 H new ATOM 0 HB2 TYR A 4 14.110 -0.471 -4.979 1.00 63.32 H new ATOM 0 HB3 TYR A 4 12.699 -1.054 -5.840 1.00 63.32 H new ATOM 0 HD1 TYR A 4 14.224 1.953 -4.288 1.00 61.15 H new ATOM 0 HD2 TYR A 4 11.103 0.481 -6.788 1.00 13.34 H new ATOM 0 HE1 TYR A 4 13.696 4.250 -4.978 1.00 31.50 H new ATOM 0 HE2 TYR A 4 10.574 2.777 -7.481 1.00 5.32 H new ATOM 0 HH TYR A 4 11.061 4.924 -7.293 1.00 22.32 H new ATOM 71 N LEU A 5 14.553 -0.841 -2.651 1.00 55.12 N ATOM 72 CA LEU A 5 15.533 -0.552 -1.610 1.00 71.32 C ATOM 73 C LEU A 5 15.592 0.943 -1.317 1.00 55.51 C ATOM 74 O LEU A 5 15.542 1.363 -0.161 1.00 33.45 O ATOM 75 CB LEU A 5 16.915 -1.056 -2.030 1.00 11.11 C ATOM 76 CG LEU A 5 17.915 -1.294 -0.898 1.00 32.12 C ATOM 77 CD1 LEU A 5 19.105 -2.098 -1.397 1.00 43.23 C ATOM 78 CD2 LEU A 5 18.374 0.030 -0.304 1.00 71.23 C ATOM 0 H LEU A 5 14.910 -1.406 -3.422 1.00 55.12 H new ATOM 0 HA LEU A 5 15.225 -1.069 -0.701 1.00 71.32 H new ATOM 0 HB2 LEU A 5 16.788 -1.990 -2.578 1.00 11.11 H new ATOM 0 HB3 LEU A 5 17.347 -0.335 -2.724 1.00 11.11 H new ATOM 0 HG LEU A 5 17.418 -1.867 -0.115 1.00 32.12 H new ATOM 0 HD11 LEU A 5 19.806 -2.257 -0.578 1.00 43.23 H new ATOM 0 HD12 LEU A 5 18.761 -3.062 -1.773 1.00 43.23 H new ATOM 0 HD13 LEU A 5 19.602 -1.552 -2.199 1.00 43.23 H new ATOM 0 HD21 LEU A 5 19.085 -0.159 0.500 1.00 71.23 H new ATOM 0 HD22 LEU A 5 18.853 0.630 -1.078 1.00 71.23 H new ATOM 0 HD23 LEU A 5 17.513 0.569 0.092 1.00 71.23 H new ATOM 90 N PHE A 6 15.696 1.744 -2.373 1.00 14.35 N ATOM 91 CA PHE A 6 15.760 3.194 -2.229 1.00 14.12 C ATOM 92 C PHE A 6 14.375 3.775 -1.955 1.00 44.13 C ATOM 93 O PHE A 6 14.235 4.963 -1.667 1.00 75.23 O ATOM 94 CB PHE A 6 16.351 3.827 -3.490 1.00 12.30 C ATOM 95 CG PHE A 6 17.800 3.496 -3.704 1.00 60.33 C ATOM 96 CD1 PHE A 6 18.792 4.209 -3.050 1.00 74.23 C ATOM 97 CD2 PHE A 6 18.171 2.471 -4.560 1.00 54.25 C ATOM 98 CE1 PHE A 6 20.126 3.906 -3.245 1.00 22.00 C ATOM 99 CE2 PHE A 6 19.503 2.164 -4.759 1.00 23.42 C ATOM 100 CZ PHE A 6 20.482 2.883 -4.101 1.00 63.43 C ATOM 0 H PHE A 6 15.738 1.414 -3.337 1.00 14.35 H new ATOM 0 HA PHE A 6 16.405 3.422 -1.380 1.00 14.12 H new ATOM 0 HB2 PHE A 6 15.779 3.495 -4.356 1.00 12.30 H new ATOM 0 HB3 PHE A 6 16.239 4.910 -3.430 1.00 12.30 H new ATOM 0 HD1 PHE A 6 18.519 5.011 -2.380 1.00 74.23 H new ATOM 0 HD2 PHE A 6 17.410 1.906 -5.077 1.00 54.25 H new ATOM 0 HE1 PHE A 6 20.889 4.469 -2.728 1.00 22.00 H new ATOM 0 HE2 PHE A 6 19.779 1.363 -5.428 1.00 23.42 H new ATOM 0 HZ PHE A 6 21.524 2.645 -4.256 1.00 63.43 H new ATOM 110 N GLY A 7 13.355 2.927 -2.048 1.00 42.55 N ATOM 111 CA GLY A 7 11.995 3.374 -1.809 1.00 43.33 C ATOM 112 C GLY A 7 11.850 4.109 -0.491 1.00 72.23 C ATOM 113 O GLY A 7 11.624 5.318 -0.468 1.00 73.21 O ATOM 0 H GLY A 7 13.446 1.939 -2.284 1.00 42.55 H new ATOM 0 HA2 GLY A 7 11.682 4.028 -2.623 1.00 43.33 H new ATOM 0 HA3 GLY A 7 11.326 2.513 -1.817 1.00 43.33 H new ATOM 117 N GLY A 8 11.978 3.376 0.611 1.00 61.44 N ATOM 118 CA GLY A 8 11.854 3.982 1.923 1.00 25.34 C ATOM 119 C GLY A 8 10.533 3.656 2.590 1.00 30.54 C ATOM 120 O GLY A 8 9.474 4.079 2.127 1.00 73.34 O ATOM 0 H GLY A 8 12.165 2.373 0.618 1.00 61.44 H new ATOM 0 HA2 GLY A 8 12.672 3.639 2.557 1.00 25.34 H new ATOM 0 HA3 GLY A 8 11.954 5.064 1.831 1.00 25.34 H new ATOM 124 N CYS A 9 10.593 2.899 3.681 1.00 5.44 N ATOM 125 CA CYS A 9 9.393 2.514 4.413 1.00 53.11 C ATOM 126 C CYS A 9 9.640 2.542 5.918 1.00 4.34 C ATOM 127 O CYS A 9 10.739 2.865 6.371 1.00 34.14 O ATOM 128 CB CYS A 9 8.936 1.118 3.986 1.00 23.41 C ATOM 129 SG CYS A 9 10.285 -0.101 3.866 1.00 30.24 S ATOM 0 H CYS A 9 11.461 2.540 4.078 1.00 5.44 H new ATOM 0 HA CYS A 9 8.609 3.234 4.179 1.00 53.11 H new ATOM 0 HB2 CYS A 9 8.196 0.756 4.699 1.00 23.41 H new ATOM 0 HB3 CYS A 9 8.439 1.190 3.019 1.00 23.41 H new ATOM 134 N SER A 10 8.612 2.202 6.688 1.00 34.12 N ATOM 135 CA SER A 10 8.716 2.191 8.143 1.00 51.43 C ATOM 136 C SER A 10 8.630 0.767 8.683 1.00 0.32 C ATOM 137 O SER A 10 9.096 0.481 9.786 1.00 32.00 O ATOM 138 CB SER A 10 7.611 3.051 8.760 1.00 23.15 C ATOM 139 OG SER A 10 6.338 2.682 8.260 1.00 31.23 O ATOM 0 H SER A 10 7.697 1.930 6.329 1.00 34.12 H new ATOM 0 HA SER A 10 9.686 2.606 8.417 1.00 51.43 H new ATOM 0 HB2 SER A 10 7.624 2.943 9.845 1.00 23.15 H new ATOM 0 HB3 SER A 10 7.800 4.102 8.542 1.00 23.15 H new ATOM 0 HG SER A 10 5.649 3.245 8.671 1.00 31.23 H new ATOM 145 N SER A 11 8.031 -0.122 7.898 1.00 53.13 N ATOM 146 CA SER A 11 7.879 -1.516 8.298 1.00 44.02 C ATOM 147 C SER A 11 8.330 -2.453 7.181 1.00 33.44 C ATOM 148 O SER A 11 8.436 -2.052 6.022 1.00 63.20 O ATOM 149 CB SER A 11 6.424 -1.807 8.668 1.00 72.43 C ATOM 150 OG SER A 11 6.278 -3.128 9.162 1.00 54.45 O ATOM 0 H SER A 11 7.643 0.098 6.981 1.00 53.13 H new ATOM 0 HA SER A 11 8.509 -1.689 9.171 1.00 44.02 H new ATOM 0 HB2 SER A 11 6.087 -1.094 9.421 1.00 72.43 H new ATOM 0 HB3 SER A 11 5.789 -1.670 7.793 1.00 72.43 H new ATOM 0 HG SER A 11 5.339 -3.289 9.393 1.00 54.45 H new ATOM 156 N THR A 12 8.593 -3.706 7.540 1.00 64.34 N ATOM 157 CA THR A 12 9.033 -4.702 6.570 1.00 4.23 C ATOM 158 C THR A 12 7.897 -5.099 5.635 1.00 11.51 C ATOM 159 O THR A 12 8.131 -5.537 4.509 1.00 23.21 O ATOM 160 CB THR A 12 9.574 -5.964 7.268 1.00 73.53 C ATOM 161 OG1 THR A 12 8.570 -6.517 8.127 1.00 4.54 O ATOM 162 CG2 THR A 12 10.822 -5.644 8.077 1.00 55.13 C ATOM 0 H THR A 12 8.509 -4.055 8.495 1.00 64.34 H new ATOM 0 HA THR A 12 9.834 -4.245 5.989 1.00 4.23 H new ATOM 0 HB THR A 12 9.836 -6.692 6.501 1.00 73.53 H new ATOM 0 HG1 THR A 12 8.921 -7.320 8.566 1.00 4.54 H new ATOM 0 HG21 THR A 12 11.185 -6.551 8.560 1.00 55.13 H new ATOM 0 HG22 THR A 12 11.594 -5.252 7.415 1.00 55.13 H new ATOM 0 HG23 THR A 12 10.582 -4.899 8.836 1.00 55.13 H new ATOM 170 N SER A 13 6.665 -4.941 6.108 1.00 11.04 N ATOM 171 CA SER A 13 5.491 -5.286 5.315 1.00 42.02 C ATOM 172 C SER A 13 5.470 -4.501 4.006 1.00 23.55 C ATOM 173 O SER A 13 4.839 -4.913 3.033 1.00 13.01 O ATOM 174 CB SER A 13 4.213 -5.009 6.109 1.00 61.41 C ATOM 175 OG SER A 13 3.874 -3.634 6.067 1.00 61.11 O ATOM 0 H SER A 13 6.454 -4.576 7.037 1.00 11.04 H new ATOM 0 HA SER A 13 5.541 -6.349 5.081 1.00 42.02 H new ATOM 0 HB2 SER A 13 3.393 -5.601 5.703 1.00 61.41 H new ATOM 0 HB3 SER A 13 4.349 -5.322 7.144 1.00 61.41 H new ATOM 0 HG SER A 13 3.053 -3.484 6.580 1.00 61.11 H new ATOM 181 N ASP A 14 6.165 -3.369 3.992 1.00 63.52 N ATOM 182 CA ASP A 14 6.228 -2.526 2.804 1.00 65.44 C ATOM 183 C ASP A 14 7.089 -3.174 1.723 1.00 2.31 C ATOM 184 O ASP A 14 6.774 -3.099 0.535 1.00 14.32 O ATOM 185 CB ASP A 14 6.787 -1.148 3.160 1.00 55.54 C ATOM 186 CG ASP A 14 5.714 -0.201 3.663 1.00 62.31 C ATOM 187 OD1 ASP A 14 5.029 0.420 2.823 1.00 5.45 O ATOM 188 OD2 ASP A 14 5.559 -0.083 4.896 1.00 22.12 O ATOM 0 H ASP A 14 6.692 -3.014 4.790 1.00 63.52 H new ATOM 0 HA ASP A 14 5.216 -2.410 2.416 1.00 65.44 H new ATOM 0 HB2 ASP A 14 7.558 -1.258 3.923 1.00 55.54 H new ATOM 0 HB3 ASP A 14 7.267 -0.716 2.282 1.00 55.54 H new ATOM 193 N CYS A 15 8.178 -3.808 2.143 1.00 65.40 N ATOM 194 CA CYS A 15 9.086 -4.468 1.212 1.00 4.22 C ATOM 195 C CYS A 15 8.432 -5.700 0.595 1.00 72.23 C ATOM 196 O CYS A 15 8.107 -6.660 1.294 1.00 73.31 O ATOM 197 CB CYS A 15 10.380 -4.867 1.925 1.00 32.03 C ATOM 198 SG CYS A 15 11.336 -3.459 2.574 1.00 3.10 S ATOM 0 H CYS A 15 8.454 -3.879 3.122 1.00 65.40 H new ATOM 0 HA CYS A 15 9.321 -3.765 0.413 1.00 4.22 H new ATOM 0 HB2 CYS A 15 10.136 -5.538 2.749 1.00 32.03 H new ATOM 0 HB3 CYS A 15 11.006 -5.429 1.232 1.00 32.03 H new ATOM 203 N CYS A 16 8.242 -5.666 -0.720 1.00 35.11 N ATOM 204 CA CYS A 16 7.626 -6.779 -1.433 1.00 40.42 C ATOM 205 C CYS A 16 8.579 -7.347 -2.481 1.00 11.11 C ATOM 206 O CYS A 16 8.322 -8.400 -3.065 1.00 15.13 O ATOM 207 CB CYS A 16 6.326 -6.327 -2.102 1.00 3.52 C ATOM 208 SG CYS A 16 5.129 -5.563 -0.960 1.00 45.23 S ATOM 0 H CYS A 16 8.506 -4.880 -1.314 1.00 35.11 H new ATOM 0 HA CYS A 16 7.401 -7.562 -0.709 1.00 40.42 H new ATOM 0 HB2 CYS A 16 6.565 -5.614 -2.891 1.00 3.52 H new ATOM 0 HB3 CYS A 16 5.858 -7.187 -2.580 1.00 3.52 H new ATOM 213 N LYS A 17 9.681 -6.643 -2.714 1.00 2.50 N ATOM 214 CA LYS A 17 10.675 -7.076 -3.689 1.00 54.34 C ATOM 215 C LYS A 17 11.785 -7.876 -3.016 1.00 43.43 C ATOM 216 O LYS A 17 12.957 -7.753 -3.374 1.00 41.44 O ATOM 217 CB LYS A 17 11.270 -5.866 -4.414 1.00 13.15 C ATOM 218 CG LYS A 17 11.481 -6.091 -5.901 1.00 4.23 C ATOM 219 CD LYS A 17 10.242 -5.728 -6.702 1.00 2.25 C ATOM 220 CE LYS A 17 10.216 -4.247 -7.048 1.00 2.04 C ATOM 221 NZ LYS A 17 11.334 -3.870 -7.957 1.00 30.14 N ATOM 0 H LYS A 17 9.909 -5.769 -2.240 1.00 2.50 H new ATOM 0 HA LYS A 17 10.178 -7.719 -4.416 1.00 54.34 H new ATOM 0 HB2 LYS A 17 10.611 -5.009 -4.275 1.00 13.15 H new ATOM 0 HB3 LYS A 17 12.225 -5.611 -3.955 1.00 13.15 H new ATOM 0 HG2 LYS A 17 12.325 -5.493 -6.244 1.00 4.23 H new ATOM 0 HG3 LYS A 17 11.737 -7.135 -6.079 1.00 4.23 H new ATOM 0 HD2 LYS A 17 10.214 -6.317 -7.619 1.00 2.25 H new ATOM 0 HD3 LYS A 17 9.350 -5.985 -6.131 1.00 2.25 H new ATOM 0 HE2 LYS A 17 9.265 -4.001 -7.521 1.00 2.04 H new ATOM 0 HE3 LYS A 17 10.278 -3.659 -6.132 1.00 2.04 H new ATOM 0 HZ1 LYS A 17 11.071 -3.021 -8.497 1.00 30.14 H new ATOM 0 HZ2 LYS A 17 12.187 -3.673 -7.395 1.00 30.14 H new ATOM 0 HZ3 LYS A 17 11.526 -4.653 -8.614 1.00 30.14 H new ATOM 235 N HIS A 18 11.410 -8.696 -2.040 1.00 75.24 N ATOM 236 CA HIS A 18 12.374 -9.518 -1.319 1.00 24.23 C ATOM 237 C HIS A 18 13.352 -8.647 -0.536 1.00 23.11 C ATOM 238 O HIS A 18 14.499 -9.034 -0.308 1.00 45.44 O ATOM 239 CB HIS A 18 13.139 -10.416 -2.291 1.00 64.42 C ATOM 240 CG HIS A 18 12.257 -11.128 -3.270 1.00 33.12 C ATOM 241 ND1 HIS A 18 11.828 -12.426 -3.091 1.00 33.34 N ATOM 242 CD2 HIS A 18 11.721 -10.715 -4.442 1.00 12.30 C ATOM 243 CE1 HIS A 18 11.067 -12.781 -4.111 1.00 64.20 C ATOM 244 NE2 HIS A 18 10.986 -11.760 -4.945 1.00 62.31 N ATOM 0 H HIS A 18 10.445 -8.809 -1.730 1.00 75.24 H new ATOM 0 HA HIS A 18 11.826 -10.143 -0.614 1.00 24.23 H new ATOM 0 HB2 HIS A 18 13.862 -9.812 -2.839 1.00 64.42 H new ATOM 0 HB3 HIS A 18 13.706 -11.153 -1.722 1.00 64.42 H new ATOM 0 HD2 HIS A 18 11.848 -9.744 -4.897 1.00 12.30 H new ATOM 0 HE1 HIS A 18 10.592 -13.742 -4.241 1.00 64.20 H new ATOM 0 HE2 HIS A 18 10.463 -11.750 -5.820 1.00 62.31 H new ATOM 252 N LEU A 19 12.892 -7.470 -0.127 1.00 33.11 N ATOM 253 CA LEU A 19 13.726 -6.543 0.630 1.00 31.22 C ATOM 254 C LEU A 19 13.329 -6.532 2.103 1.00 52.31 C ATOM 255 O LEU A 19 12.255 -7.008 2.470 1.00 30.33 O ATOM 256 CB LEU A 19 13.613 -5.133 0.049 1.00 52.13 C ATOM 257 CG LEU A 19 13.965 -4.987 -1.432 1.00 71.32 C ATOM 258 CD1 LEU A 19 13.042 -3.982 -2.104 1.00 23.02 C ATOM 259 CD2 LEU A 19 15.420 -4.571 -1.596 1.00 75.51 C ATOM 0 H LEU A 19 11.946 -7.135 -0.307 1.00 33.11 H new ATOM 0 HA LEU A 19 14.760 -6.878 0.554 1.00 31.22 H new ATOM 0 HB2 LEU A 19 12.591 -4.782 0.195 1.00 52.13 H new ATOM 0 HB3 LEU A 19 14.262 -4.472 0.623 1.00 52.13 H new ATOM 0 HG LEU A 19 13.828 -5.954 -1.915 1.00 71.32 H new ATOM 0 HD11 LEU A 19 13.308 -3.892 -3.157 1.00 23.02 H new ATOM 0 HD12 LEU A 19 12.010 -4.322 -2.018 1.00 23.02 H new ATOM 0 HD13 LEU A 19 13.146 -3.011 -1.619 1.00 23.02 H new ATOM 0 HD21 LEU A 19 15.653 -4.472 -2.656 1.00 75.51 H new ATOM 0 HD22 LEU A 19 15.584 -3.615 -1.098 1.00 75.51 H new ATOM 0 HD23 LEU A 19 16.067 -5.327 -1.152 1.00 75.51 H new ATOM 271 N SER A 20 14.202 -5.982 2.942 1.00 75.35 N ATOM 272 CA SER A 20 13.943 -5.910 4.375 1.00 52.22 C ATOM 273 C SER A 20 13.999 -4.466 4.864 1.00 15.05 C ATOM 274 O SER A 20 15.034 -3.806 4.771 1.00 54.45 O ATOM 275 CB SER A 20 14.958 -6.760 5.141 1.00 11.23 C ATOM 276 OG SER A 20 14.517 -8.102 5.256 1.00 53.42 O ATOM 0 H SER A 20 15.094 -5.580 2.654 1.00 75.35 H new ATOM 0 HA SER A 20 12.942 -6.299 4.559 1.00 52.22 H new ATOM 0 HB2 SER A 20 15.920 -6.733 4.629 1.00 11.23 H new ATOM 0 HB3 SER A 20 15.114 -6.339 6.134 1.00 11.23 H new ATOM 0 HG SER A 20 15.184 -8.625 5.748 1.00 53.42 H new ATOM 282 N CYS A 21 12.877 -3.982 5.388 1.00 41.34 N ATOM 283 CA CYS A 21 12.795 -2.616 5.892 1.00 25.44 C ATOM 284 C CYS A 21 13.421 -2.511 7.280 1.00 22.22 C ATOM 285 O CYS A 21 12.880 -3.030 8.257 1.00 4.31 O ATOM 286 CB CYS A 21 11.338 -2.155 5.942 1.00 74.11 C ATOM 287 SG CYS A 21 11.110 -0.374 5.635 1.00 45.14 S ATOM 0 H CYS A 21 12.012 -4.516 5.474 1.00 41.34 H new ATOM 0 HA CYS A 21 13.350 -1.970 5.212 1.00 25.44 H new ATOM 0 HB2 CYS A 21 10.765 -2.716 5.204 1.00 74.11 H new ATOM 0 HB3 CYS A 21 10.924 -2.400 6.920 1.00 74.11 H new ATOM 292 N ARG A 22 14.563 -1.837 7.359 1.00 45.55 N ATOM 293 CA ARG A 22 15.263 -1.664 8.626 1.00 45.13 C ATOM 294 C ARG A 22 14.714 -0.464 9.391 1.00 0.32 C ATOM 295 O ARG A 22 14.465 0.594 8.812 1.00 23.31 O ATOM 296 CB ARG A 22 16.763 -1.485 8.384 1.00 44.11 C ATOM 297 CG ARG A 22 17.462 -2.754 7.926 1.00 61.55 C ATOM 298 CD ARG A 22 18.958 -2.694 8.191 1.00 43.34 C ATOM 299 NE ARG A 22 19.271 -2.875 9.606 1.00 43.44 N ATOM 300 CZ ARG A 22 20.500 -2.791 10.103 1.00 62.31 C ATOM 301 NH1 ARG A 22 21.526 -2.531 9.304 1.00 11.22 N ATOM 302 NH2 ARG A 22 20.705 -2.968 11.402 1.00 71.20 N ATOM 0 H ARG A 22 15.024 -1.401 6.560 1.00 45.55 H new ATOM 0 HA ARG A 22 15.103 -2.560 9.226 1.00 45.13 H new ATOM 0 HB2 ARG A 22 16.911 -0.708 7.634 1.00 44.11 H new ATOM 0 HB3 ARG A 22 17.231 -1.134 9.304 1.00 44.11 H new ATOM 0 HG2 ARG A 22 17.034 -3.613 8.443 1.00 61.55 H new ATOM 0 HG3 ARG A 22 17.286 -2.903 6.861 1.00 61.55 H new ATOM 0 HD2 ARG A 22 19.461 -3.465 7.607 1.00 43.34 H new ATOM 0 HD3 ARG A 22 19.348 -1.734 7.854 1.00 43.34 H new ATOM 0 HE ARG A 22 18.504 -3.077 10.248 1.00 43.44 H new ATOM 0 HH11 ARG A 22 21.373 -2.395 8.305 1.00 11.22 H new ATOM 0 HH12 ARG A 22 22.469 -2.467 9.689 1.00 11.22 H new ATOM 0 HH21 ARG A 22 19.919 -3.169 12.020 1.00 71.20 H new ATOM 0 HH22 ARG A 22 21.649 -2.903 11.783 1.00 71.20 H new ATOM 316 N SER A 23 14.527 -0.636 10.696 1.00 54.32 N ATOM 317 CA SER A 23 14.002 0.432 11.540 1.00 25.51 C ATOM 318 C SER A 23 15.078 1.474 11.828 1.00 3.22 C ATOM 319 O SER A 23 14.809 2.507 12.441 1.00 12.32 O ATOM 320 CB SER A 23 13.469 -0.144 12.853 1.00 0.24 C ATOM 321 OG SER A 23 12.527 0.732 13.449 1.00 62.14 O ATOM 0 H SER A 23 14.731 -1.504 11.192 1.00 54.32 H new ATOM 0 HA SER A 23 13.185 0.917 11.006 1.00 25.51 H new ATOM 0 HB2 SER A 23 13.003 -1.112 12.667 1.00 0.24 H new ATOM 0 HB3 SER A 23 14.297 -0.316 13.541 1.00 0.24 H new ATOM 0 HG SER A 23 12.843 1.656 13.369 1.00 62.14 H new ATOM 327 N ASP A 24 16.298 1.195 11.382 1.00 50.44 N ATOM 328 CA ASP A 24 17.416 2.109 11.590 1.00 73.53 C ATOM 329 C ASP A 24 17.339 3.289 10.627 1.00 43.40 C ATOM 330 O ASP A 24 17.274 4.444 11.049 1.00 23.23 O ATOM 331 CB ASP A 24 18.744 1.372 11.409 1.00 41.21 C ATOM 332 CG ASP A 24 19.878 2.026 12.174 1.00 15.42 C ATOM 333 OD1 ASP A 24 19.775 2.126 13.415 1.00 42.44 O ATOM 334 OD2 ASP A 24 20.867 2.439 11.533 1.00 54.24 O ATOM 0 H ASP A 24 16.538 0.344 10.874 1.00 50.44 H new ATOM 0 HA ASP A 24 17.357 2.491 12.609 1.00 73.53 H new ATOM 0 HB2 ASP A 24 18.632 0.340 11.743 1.00 41.21 H new ATOM 0 HB3 ASP A 24 18.996 1.339 10.349 1.00 41.21 H new ATOM 339 N TRP A 25 17.349 2.992 9.333 1.00 54.03 N ATOM 340 CA TRP A 25 17.281 4.030 8.310 1.00 64.42 C ATOM 341 C TRP A 25 15.871 4.145 7.743 1.00 14.14 C ATOM 342 O TRP A 25 15.549 5.103 7.040 1.00 3.44 O ATOM 343 CB TRP A 25 18.273 3.730 7.185 1.00 42.15 C ATOM 344 CG TRP A 25 19.619 4.353 7.398 1.00 44.52 C ATOM 345 CD1 TRP A 25 20.481 4.110 8.429 1.00 65.34 C ATOM 346 CD2 TRP A 25 20.256 5.325 6.561 1.00 41.11 C ATOM 347 NE1 TRP A 25 21.616 4.871 8.283 1.00 52.41 N ATOM 348 CE2 TRP A 25 21.503 5.625 7.145 1.00 74.14 C ATOM 349 CE3 TRP A 25 19.896 5.969 5.374 1.00 12.44 C ATOM 350 CZ2 TRP A 25 22.387 6.541 6.581 1.00 12.25 C ATOM 351 CZ3 TRP A 25 20.774 6.879 4.817 1.00 63.20 C ATOM 352 CH2 TRP A 25 22.008 7.157 5.420 1.00 42.42 C ATOM 0 H TRP A 25 17.403 2.042 8.967 1.00 54.03 H new ATOM 0 HA TRP A 25 17.544 4.981 8.774 1.00 64.42 H new ATOM 0 HB2 TRP A 25 18.391 2.650 7.093 1.00 42.15 H new ATOM 0 HB3 TRP A 25 17.860 4.087 6.242 1.00 42.15 H new ATOM 0 HD1 TRP A 25 20.298 3.421 9.240 1.00 65.34 H new ATOM 0 HE1 TRP A 25 22.413 4.874 8.919 1.00 52.41 H new ATOM 0 HE3 TRP A 25 18.948 5.759 4.900 1.00 12.44 H new ATOM 0 HZ2 TRP A 25 23.338 6.758 7.044 1.00 12.25 H new ATOM 0 HZ3 TRP A 25 20.505 7.385 3.901 1.00 63.20 H new ATOM 0 HH2 TRP A 25 22.673 7.872 4.959 1.00 42.42 H new ATOM 363 N LYS A 26 15.031 3.163 8.053 1.00 10.15 N ATOM 364 CA LYS A 26 13.653 3.155 7.577 1.00 60.22 C ATOM 365 C LYS A 26 13.604 3.049 6.056 1.00 61.31 C ATOM 366 O LYS A 26 12.938 3.841 5.390 1.00 54.21 O ATOM 367 CB LYS A 26 12.926 4.421 8.034 1.00 51.51 C ATOM 368 CG LYS A 26 13.135 4.746 9.503 1.00 53.11 C ATOM 369 CD LYS A 26 12.198 5.848 9.969 1.00 4.30 C ATOM 370 CE LYS A 26 12.721 7.224 9.584 1.00 24.31 C ATOM 371 NZ LYS A 26 13.977 7.563 10.310 1.00 70.34 N ATOM 0 H LYS A 26 15.281 2.362 8.632 1.00 10.15 H new ATOM 0 HA LYS A 26 13.154 2.284 8.001 1.00 60.22 H new ATOM 0 HB2 LYS A 26 13.267 5.263 7.432 1.00 51.51 H new ATOM 0 HB3 LYS A 26 11.859 4.306 7.844 1.00 51.51 H new ATOM 0 HG2 LYS A 26 12.971 3.850 10.102 1.00 53.11 H new ATOM 0 HG3 LYS A 26 14.168 5.053 9.665 1.00 53.11 H new ATOM 0 HD2 LYS A 26 11.211 5.697 9.532 1.00 4.30 H new ATOM 0 HD3 LYS A 26 12.079 5.792 11.051 1.00 4.30 H new ATOM 0 HE2 LYS A 26 12.903 7.256 8.510 1.00 24.31 H new ATOM 0 HE3 LYS A 26 11.962 7.975 9.802 1.00 24.31 H new ATOM 0 HZ1 LYS A 26 14.102 8.595 10.325 1.00 70.34 H new ATOM 0 HZ2 LYS A 26 13.921 7.207 11.286 1.00 70.34 H new ATOM 0 HZ3 LYS A 26 14.786 7.123 9.827 1.00 70.34 H new ATOM 385 N TYR A 27 14.312 2.065 5.513 1.00 23.32 N ATOM 386 CA TYR A 27 14.350 1.856 4.071 1.00 60.24 C ATOM 387 C TYR A 27 14.608 0.389 3.739 1.00 14.11 C ATOM 388 O TYR A 27 15.372 -0.290 4.425 1.00 32.24 O ATOM 389 CB TYR A 27 15.432 2.731 3.436 1.00 54.34 C ATOM 390 CG TYR A 27 16.825 2.158 3.560 1.00 2.13 C ATOM 391 CD1 TYR A 27 17.346 1.809 4.800 1.00 11.12 C ATOM 392 CD2 TYR A 27 17.621 1.965 2.438 1.00 71.44 C ATOM 393 CE1 TYR A 27 18.619 1.286 4.919 1.00 71.24 C ATOM 394 CE2 TYR A 27 18.894 1.441 2.547 1.00 65.55 C ATOM 395 CZ TYR A 27 19.389 1.103 3.789 1.00 1.21 C ATOM 396 OH TYR A 27 20.657 0.581 3.903 1.00 61.12 O ATOM 0 H TYR A 27 14.868 1.399 6.050 1.00 23.32 H new ATOM 0 HA TYR A 27 13.379 2.137 3.664 1.00 60.24 H new ATOM 0 HB2 TYR A 27 15.199 2.873 2.381 1.00 54.34 H new ATOM 0 HB3 TYR A 27 15.411 3.716 3.902 1.00 54.34 H new ATOM 0 HD1 TYR A 27 16.745 1.949 5.686 1.00 11.12 H new ATOM 0 HD2 TYR A 27 17.238 2.229 1.464 1.00 71.44 H new ATOM 0 HE1 TYR A 27 19.009 1.022 5.891 1.00 71.24 H new ATOM 0 HE2 TYR A 27 19.499 1.297 1.664 1.00 65.55 H new ATOM 0 HH TYR A 27 21.065 0.515 3.014 1.00 61.12 H new ATOM 406 N CYS A 28 13.964 -0.093 2.681 1.00 24.31 N ATOM 407 CA CYS A 28 14.122 -1.479 2.256 1.00 40.21 C ATOM 408 C CYS A 28 15.596 -1.825 2.066 1.00 20.35 C ATOM 409 O CYS A 28 16.410 -0.963 1.737 1.00 54.21 O ATOM 410 CB CYS A 28 13.358 -1.725 0.954 1.00 54.44 C ATOM 411 SG CYS A 28 11.590 -2.096 1.188 1.00 73.21 S ATOM 0 H CYS A 28 13.328 0.456 2.102 1.00 24.31 H new ATOM 0 HA CYS A 28 13.714 -2.121 3.036 1.00 40.21 H new ATOM 0 HB2 CYS A 28 13.452 -0.845 0.318 1.00 54.44 H new ATOM 0 HB3 CYS A 28 13.825 -2.554 0.422 1.00 54.44 H new ATOM 416 N ALA A 29 15.932 -3.094 2.277 1.00 13.21 N ATOM 417 CA ALA A 29 17.306 -3.555 2.128 1.00 62.35 C ATOM 418 C ALA A 29 17.366 -4.851 1.326 1.00 21.32 C ATOM 419 O ALA A 29 16.511 -5.724 1.476 1.00 63.33 O ATOM 420 CB ALA A 29 17.950 -3.746 3.493 1.00 63.43 C ATOM 0 H ALA A 29 15.271 -3.820 2.552 1.00 13.21 H new ATOM 0 HA ALA A 29 17.861 -2.793 1.580 1.00 62.35 H new ATOM 0 HB1 ALA A 29 18.976 -4.091 3.366 1.00 63.43 H new ATOM 0 HB2 ALA A 29 17.949 -2.798 4.031 1.00 63.43 H new ATOM 0 HB3 ALA A 29 17.386 -4.486 4.061 1.00 63.43 H new ATOM 426 N TRP A 30 18.380 -4.969 0.476 1.00 35.11 N ATOM 427 CA TRP A 30 18.550 -6.159 -0.350 1.00 33.22 C ATOM 428 C TRP A 30 19.079 -7.325 0.478 1.00 20.00 C ATOM 429 O TRP A 30 19.541 -7.140 1.604 1.00 41.50 O ATOM 430 CB TRP A 30 19.502 -5.868 -1.510 1.00 43.34 C ATOM 431 CG TRP A 30 18.796 -5.507 -2.782 1.00 61.44 C ATOM 432 CD1 TRP A 30 19.049 -4.430 -3.583 1.00 74.31 C ATOM 433 CD2 TRP A 30 17.720 -6.224 -3.398 1.00 25.20 C ATOM 434 NE1 TRP A 30 18.195 -4.434 -4.660 1.00 34.44 N ATOM 435 CE2 TRP A 30 17.371 -5.525 -4.570 1.00 14.13 C ATOM 436 CE3 TRP A 30 17.020 -7.390 -3.075 1.00 3.52 C ATOM 437 CZ2 TRP A 30 16.351 -5.954 -5.416 1.00 3.43 C ATOM 438 CZ3 TRP A 30 16.009 -7.814 -3.915 1.00 54.53 C ATOM 439 CH2 TRP A 30 15.682 -7.098 -5.075 1.00 3.31 C ATOM 0 H TRP A 30 19.096 -4.256 0.341 1.00 35.11 H new ATOM 0 HA TRP A 30 17.575 -6.435 -0.751 1.00 33.22 H new ATOM 0 HB2 TRP A 30 20.168 -5.052 -1.228 1.00 43.34 H new ATOM 0 HB3 TRP A 30 20.127 -6.743 -1.686 1.00 43.34 H new ATOM 0 HD1 TRP A 30 19.808 -3.685 -3.397 1.00 74.31 H new ATOM 0 HE1 TRP A 30 18.178 -3.738 -5.405 1.00 34.44 H new ATOM 0 HE3 TRP A 30 17.265 -7.949 -2.184 1.00 3.52 H new ATOM 0 HZ2 TRP A 30 16.097 -5.403 -6.310 1.00 3.43 H new ATOM 0 HZ3 TRP A 30 15.461 -8.713 -3.674 1.00 54.53 H new ATOM 0 HH2 TRP A 30 14.887 -7.456 -5.712 1.00 3.31 H new ATOM 450 N ASP A 31 19.009 -8.526 -0.086 1.00 51.43 N ATOM 451 CA ASP A 31 19.483 -9.722 0.600 1.00 53.10 C ATOM 452 C ASP A 31 18.820 -9.863 1.967 1.00 52.23 C ATOM 453 O ASP A 31 19.402 -10.421 2.896 1.00 71.14 O ATOM 454 CB ASP A 31 21.003 -9.676 0.759 1.00 2.01 C ATOM 455 CG ASP A 31 21.704 -9.211 -0.502 1.00 54.24 C ATOM 456 OD1 ASP A 31 21.327 -9.679 -1.597 1.00 20.53 O ATOM 457 OD2 ASP A 31 22.629 -8.379 -0.395 1.00 50.33 O ATOM 0 H ASP A 31 18.628 -8.697 -1.017 1.00 51.43 H new ATOM 0 HA ASP A 31 19.215 -10.588 -0.005 1.00 53.10 H new ATOM 0 HB2 ASP A 31 21.259 -9.008 1.581 1.00 2.01 H new ATOM 0 HB3 ASP A 31 21.367 -10.667 1.029 1.00 2.01 H new ATOM 462 N GLY A 32 17.598 -9.351 2.082 1.00 71.31 N ATOM 463 CA GLY A 32 16.877 -9.429 3.339 1.00 75.23 C ATOM 464 C GLY A 32 17.628 -8.773 4.480 1.00 54.30 C ATOM 465 O GLY A 32 18.572 -8.015 4.258 1.00 43.54 O ATOM 0 H GLY A 32 17.095 -8.884 1.327 1.00 71.31 H new ATOM 0 HA2 GLY A 32 15.904 -8.951 3.226 1.00 75.23 H new ATOM 0 HA3 GLY A 32 16.692 -10.475 3.584 1.00 75.23 H new