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 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= -0.0161 X(o=-0.016,f=-0.02) USER MOD Single : A 20 SER OG : rot 180:sc= -0.051 USER MOD Single : A 23 SER OG : rot -22:sc= 0.353 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 4.355 -1.025 -2.249 1.00 30.34 N ATOM 17 CA CYS A 2 5.672 -1.650 -2.213 1.00 51.42 C ATOM 18 C CYS A 2 6.699 -0.795 -2.950 1.00 2.33 C ATOM 19 O CYS A 2 6.409 -0.227 -4.003 1.00 21.30 O ATOM 20 CB CYS A 2 5.614 -3.046 -2.835 1.00 62.15 C ATOM 21 SG CYS A 2 4.228 -4.068 -2.242 1.00 13.11 S ATOM 0 HA CYS A 2 5.978 -1.737 -1.170 1.00 51.42 H new ATOM 0 HB2 CYS A 2 5.541 -2.947 -3.918 1.00 62.15 H new ATOM 0 HB3 CYS A 2 6.549 -3.565 -2.625 1.00 62.15 H new ATOM 26 N ARG A 3 7.900 -0.708 -2.388 1.00 4.12 N ATOM 27 CA ARG A 3 8.971 0.078 -2.990 1.00 14.10 C ATOM 28 C ARG A 3 10.278 -0.708 -3.008 1.00 63.13 C ATOM 29 O ARG A 3 10.369 -1.796 -2.438 1.00 53.41 O ATOM 30 CB ARG A 3 9.162 1.389 -2.225 1.00 51.01 C ATOM 31 CG ARG A 3 7.861 2.119 -1.932 1.00 61.33 C ATOM 32 CD ARG A 3 7.925 3.571 -2.378 1.00 13.32 C ATOM 33 NE ARG A 3 6.701 4.298 -2.051 1.00 53.02 N ATOM 34 CZ ARG A 3 6.348 5.441 -2.629 1.00 63.12 C ATOM 35 NH1 ARG A 3 7.123 5.984 -3.558 1.00 54.23 N ATOM 36 NH2 ARG A 3 5.219 6.043 -2.278 1.00 72.44 N ATOM 0 H ARG A 3 8.156 -1.172 -1.517 1.00 4.12 H new ATOM 0 HA ARG A 3 8.689 0.303 -4.018 1.00 14.10 H new ATOM 0 HB2 ARG A 3 9.671 1.180 -1.284 1.00 51.01 H new ATOM 0 HB3 ARG A 3 9.815 2.045 -2.802 1.00 51.01 H new ATOM 0 HG2 ARG A 3 7.038 1.617 -2.441 1.00 61.33 H new ATOM 0 HG3 ARG A 3 7.650 2.074 -0.864 1.00 61.33 H new ATOM 0 HD2 ARG A 3 8.775 4.059 -1.902 1.00 13.32 H new ATOM 0 HD3 ARG A 3 8.095 3.613 -3.454 1.00 13.32 H new ATOM 0 HE ARG A 3 6.083 3.907 -1.340 1.00 53.02 H new ATOM 0 HH11 ARG A 3 7.992 5.524 -3.830 1.00 54.23 H new ATOM 0 HH12 ARG A 3 6.850 6.862 -4.001 1.00 54.23 H new ATOM 0 HH21 ARG A 3 4.621 5.628 -1.563 1.00 72.44 H new ATOM 0 HH22 ARG A 3 4.949 6.920 -2.723 1.00 72.44 H new ATOM 50 N TYR A 4 11.288 -0.151 -3.667 1.00 41.21 N ATOM 51 CA TYR A 4 12.590 -0.801 -3.762 1.00 52.35 C ATOM 52 C TYR A 4 13.474 -0.425 -2.577 1.00 63.34 C ATOM 53 O TYR A 4 13.039 0.270 -1.658 1.00 44.13 O ATOM 54 CB TYR A 4 13.281 -0.415 -5.071 1.00 61.14 C ATOM 55 CG TYR A 4 12.991 1.001 -5.515 1.00 73.33 C ATOM 56 CD1 TYR A 4 13.714 2.072 -5.005 1.00 63.32 C ATOM 57 CD2 TYR A 4 11.992 1.268 -6.444 1.00 23.21 C ATOM 58 CE1 TYR A 4 13.452 3.367 -5.407 1.00 41.13 C ATOM 59 CE2 TYR A 4 11.724 2.560 -6.853 1.00 22.22 C ATOM 60 CZ TYR A 4 12.457 3.606 -6.332 1.00 35.05 C ATOM 61 OH TYR A 4 12.192 4.895 -6.735 1.00 74.53 O ATOM 0 H TYR A 4 11.230 0.749 -4.143 1.00 41.21 H new ATOM 0 HA TYR A 4 12.432 -1.879 -3.746 1.00 52.35 H new ATOM 0 HB2 TYR A 4 14.358 -0.536 -4.953 1.00 61.14 H new ATOM 0 HB3 TYR A 4 12.967 -1.104 -5.855 1.00 61.14 H new ATOM 0 HD1 TYR A 4 14.495 1.889 -4.281 1.00 63.32 H new ATOM 0 HD2 TYR A 4 11.416 0.451 -6.853 1.00 23.21 H new ATOM 0 HE1 TYR A 4 14.023 4.188 -4.999 1.00 41.13 H new ATOM 0 HE2 TYR A 4 10.945 2.750 -7.577 1.00 22.22 H new ATOM 0 HH TYR A 4 11.464 4.890 -7.391 1.00 74.53 H new ATOM 71 N LEU A 5 14.718 -0.890 -2.606 1.00 5.22 N ATOM 72 CA LEU A 5 15.667 -0.603 -1.535 1.00 32.30 C ATOM 73 C LEU A 5 15.744 0.896 -1.263 1.00 22.52 C ATOM 74 O LEU A 5 15.661 1.334 -0.115 1.00 74.13 O ATOM 75 CB LEU A 5 17.053 -1.140 -1.897 1.00 52.34 C ATOM 76 CG LEU A 5 18.062 -1.220 -0.751 1.00 70.55 C ATOM 77 CD1 LEU A 5 19.155 -2.228 -1.073 1.00 32.13 C ATOM 78 CD2 LEU A 5 18.663 0.150 -0.472 1.00 74.52 C ATOM 0 H LEU A 5 15.093 -1.467 -3.359 1.00 5.22 H new ATOM 0 HA LEU A 5 15.317 -1.100 -0.630 1.00 32.30 H new ATOM 0 HB2 LEU A 5 16.935 -2.137 -2.321 1.00 52.34 H new ATOM 0 HB3 LEU A 5 17.472 -0.508 -2.680 1.00 52.34 H new ATOM 0 HG LEU A 5 17.539 -1.554 0.145 1.00 70.55 H new ATOM 0 HD11 LEU A 5 19.864 -2.272 -0.247 1.00 32.13 H new ATOM 0 HD12 LEU A 5 18.710 -3.212 -1.222 1.00 32.13 H new ATOM 0 HD13 LEU A 5 19.675 -1.923 -1.981 1.00 32.13 H new ATOM 0 HD21 LEU A 5 19.379 0.073 0.347 1.00 74.52 H new ATOM 0 HD22 LEU A 5 19.171 0.513 -1.365 1.00 74.52 H new ATOM 0 HD23 LEU A 5 17.870 0.846 -0.197 1.00 74.52 H new ATOM 90 N PHE A 6 15.903 1.677 -2.326 1.00 15.33 N ATOM 91 CA PHE A 6 15.990 3.128 -2.202 1.00 32.32 C ATOM 92 C PHE A 6 14.607 3.741 -2.003 1.00 73.22 C ATOM 93 O PHE A 6 14.474 4.945 -1.790 1.00 2.11 O ATOM 94 CB PHE A 6 16.653 3.728 -3.443 1.00 73.14 C ATOM 95 CG PHE A 6 17.938 3.050 -3.824 1.00 31.04 C ATOM 96 CD1 PHE A 6 19.026 3.068 -2.966 1.00 43.44 C ATOM 97 CD2 PHE A 6 18.058 2.395 -5.039 1.00 32.24 C ATOM 98 CE1 PHE A 6 20.210 2.445 -3.313 1.00 44.31 C ATOM 99 CE2 PHE A 6 19.239 1.770 -5.390 1.00 61.45 C ATOM 100 CZ PHE A 6 20.317 1.796 -4.527 1.00 61.13 C ATOM 0 H PHE A 6 15.974 1.330 -3.283 1.00 15.33 H new ATOM 0 HA PHE A 6 16.598 3.357 -1.327 1.00 32.32 H new ATOM 0 HB2 PHE A 6 15.958 3.669 -4.281 1.00 73.14 H new ATOM 0 HB3 PHE A 6 16.848 4.785 -3.265 1.00 73.14 H new ATOM 0 HD1 PHE A 6 18.948 3.575 -2.015 1.00 43.44 H new ATOM 0 HD2 PHE A 6 17.219 2.373 -5.719 1.00 32.24 H new ATOM 0 HE1 PHE A 6 21.051 2.466 -2.635 1.00 44.31 H new ATOM 0 HE2 PHE A 6 19.319 1.261 -6.339 1.00 61.45 H new ATOM 0 HZ PHE A 6 21.242 1.310 -4.801 1.00 61.13 H new ATOM 110 N GLY A 7 13.578 2.902 -2.076 1.00 32.42 N ATOM 111 CA GLY A 7 12.218 3.378 -1.903 1.00 1.42 C ATOM 112 C GLY A 7 12.011 4.070 -0.570 1.00 23.11 C ATOM 113 O GLY A 7 11.815 5.283 -0.516 1.00 5.22 O ATOM 0 H GLY A 7 13.662 1.901 -2.252 1.00 32.42 H new ATOM 0 HA2 GLY A 7 11.973 4.069 -2.710 1.00 1.42 H new ATOM 0 HA3 GLY A 7 11.529 2.537 -1.983 1.00 1.42 H new ATOM 117 N GLY A 8 12.053 3.295 0.510 1.00 2.20 N ATOM 118 CA GLY A 8 11.865 3.858 1.834 1.00 24.04 C ATOM 119 C GLY A 8 10.529 3.479 2.441 1.00 11.31 C ATOM 120 O GLY A 8 9.489 3.594 1.792 1.00 51.13 O ATOM 0 H GLY A 8 12.214 2.288 0.491 1.00 2.20 H new ATOM 0 HA2 GLY A 8 12.668 3.517 2.488 1.00 24.04 H new ATOM 0 HA3 GLY A 8 11.940 4.944 1.778 1.00 24.04 H new ATOM 124 N CYS A 9 10.555 3.025 3.689 1.00 20.34 N ATOM 125 CA CYS A 9 9.337 2.625 4.384 1.00 41.30 C ATOM 126 C CYS A 9 9.528 2.688 5.897 1.00 62.33 C ATOM 127 O CYS A 9 10.602 3.042 6.383 1.00 10.10 O ATOM 128 CB CYS A 9 8.929 1.211 3.968 1.00 34.45 C ATOM 129 SG CYS A 9 10.311 0.027 3.903 1.00 64.52 S ATOM 0 H CYS A 9 11.407 2.925 4.241 1.00 20.34 H new ATOM 0 HA CYS A 9 8.545 3.321 4.107 1.00 41.30 H new ATOM 0 HB2 CYS A 9 8.180 0.840 4.667 1.00 34.45 H new ATOM 0 HB3 CYS A 9 8.456 1.255 2.987 1.00 34.45 H new ATOM 134 N SER A 10 8.479 2.341 6.635 1.00 73.41 N ATOM 135 CA SER A 10 8.529 2.360 8.092 1.00 2.42 C ATOM 136 C SER A 10 8.487 0.943 8.656 1.00 1.54 C ATOM 137 O SER A 10 8.942 0.694 9.773 1.00 41.33 O ATOM 138 CB SER A 10 7.365 3.180 8.653 1.00 60.52 C ATOM 139 OG SER A 10 7.516 3.394 10.045 1.00 4.03 O ATOM 0 H SER A 10 7.584 2.043 6.248 1.00 73.41 H new ATOM 0 HA SER A 10 9.469 2.824 8.393 1.00 2.42 H new ATOM 0 HB2 SER A 10 7.311 4.139 8.138 1.00 60.52 H new ATOM 0 HB3 SER A 10 6.425 2.662 8.461 1.00 60.52 H new ATOM 0 HG SER A 10 6.760 3.921 10.379 1.00 4.03 H new ATOM 145 N SER A 11 7.937 0.019 7.876 1.00 64.40 N ATOM 146 CA SER A 11 7.832 -1.373 8.298 1.00 34.20 C ATOM 147 C SER A 11 8.303 -2.313 7.193 1.00 74.43 C ATOM 148 O SER A 11 8.399 -1.924 6.028 1.00 12.13 O ATOM 149 CB SER A 11 6.388 -1.703 8.683 1.00 22.11 C ATOM 150 OG SER A 11 5.864 -0.734 9.574 1.00 53.10 O ATOM 0 H SER A 11 7.557 0.209 6.949 1.00 64.40 H new ATOM 0 HA SER A 11 8.474 -1.513 9.168 1.00 34.20 H new ATOM 0 HB2 SER A 11 5.770 -1.748 7.786 1.00 22.11 H new ATOM 0 HB3 SER A 11 6.348 -2.688 9.148 1.00 22.11 H new ATOM 0 HG SER A 11 4.940 -0.966 9.804 1.00 53.10 H new ATOM 156 N THR A 12 8.596 -3.555 7.566 1.00 73.43 N ATOM 157 CA THR A 12 9.058 -4.552 6.608 1.00 30.01 C ATOM 158 C THR A 12 7.930 -4.986 5.678 1.00 5.43 C ATOM 159 O THR A 12 8.175 -5.434 4.558 1.00 15.22 O ATOM 160 CB THR A 12 9.627 -5.794 7.320 1.00 11.22 C ATOM 161 OG1 THR A 12 8.624 -6.382 8.156 1.00 10.43 O ATOM 162 CG2 THR A 12 10.842 -5.427 8.159 1.00 63.45 C ATOM 0 H THR A 12 8.521 -3.894 8.525 1.00 73.43 H new ATOM 0 HA THR A 12 9.849 -4.084 6.022 1.00 30.01 H new ATOM 0 HB THR A 12 9.933 -6.513 6.560 1.00 11.22 H new ATOM 0 HG1 THR A 12 8.993 -7.172 8.604 1.00 10.43 H new ATOM 0 HG21 THR A 12 11.227 -6.320 8.652 1.00 63.45 H new ATOM 0 HG22 THR A 12 11.615 -5.006 7.516 1.00 63.45 H new ATOM 0 HG23 THR A 12 10.556 -4.692 8.911 1.00 63.45 H new ATOM 170 N SER A 13 6.695 -4.848 6.150 1.00 62.54 N ATOM 171 CA SER A 13 5.529 -5.229 5.361 1.00 64.23 C ATOM 172 C SER A 13 5.478 -4.444 4.054 1.00 61.14 C ATOM 173 O SER A 13 4.842 -4.866 3.088 1.00 55.12 O ATOM 174 CB SER A 13 4.247 -4.994 6.161 1.00 52.02 C ATOM 175 OG SER A 13 3.125 -5.557 5.503 1.00 11.21 O ATOM 0 H SER A 13 6.476 -4.476 7.074 1.00 62.54 H new ATOM 0 HA SER A 13 5.611 -6.290 5.124 1.00 64.23 H new ATOM 0 HB2 SER A 13 4.348 -5.433 7.154 1.00 52.02 H new ATOM 0 HB3 SER A 13 4.092 -3.924 6.300 1.00 52.02 H new ATOM 0 HG SER A 13 2.318 -5.395 6.035 1.00 11.21 H new ATOM 181 N ASP A 14 6.153 -3.300 4.031 1.00 14.13 N ATOM 182 CA ASP A 14 6.186 -2.455 2.843 1.00 12.23 C ATOM 183 C ASP A 14 7.044 -3.086 1.751 1.00 32.02 C ATOM 184 O ASP A 14 6.698 -3.039 0.570 1.00 31.23 O ATOM 185 CB ASP A 14 6.724 -1.067 3.194 1.00 41.34 C ATOM 186 CG ASP A 14 5.640 -0.137 3.703 1.00 63.01 C ATOM 187 OD1 ASP A 14 5.289 -0.234 4.897 1.00 72.20 O ATOM 188 OD2 ASP A 14 5.143 0.687 2.907 1.00 51.20 O ATOM 0 H ASP A 14 6.685 -2.936 4.822 1.00 14.13 H new ATOM 0 HA ASP A 14 5.167 -2.357 2.468 1.00 12.23 H new ATOM 0 HB2 ASP A 14 7.502 -1.163 3.952 1.00 41.34 H new ATOM 0 HB3 ASP A 14 7.191 -0.628 2.312 1.00 41.34 H new ATOM 193 N CYS A 15 8.165 -3.675 2.153 1.00 31.32 N ATOM 194 CA CYS A 15 9.074 -4.315 1.210 1.00 50.32 C ATOM 195 C CYS A 15 8.435 -5.556 0.595 1.00 74.25 C ATOM 196 O CYS A 15 8.137 -6.526 1.293 1.00 52.21 O ATOM 197 CB CYS A 15 10.382 -4.694 1.907 1.00 41.31 C ATOM 198 SG CYS A 15 11.286 -3.278 2.612 1.00 41.11 S ATOM 0 H CYS A 15 8.466 -3.722 3.126 1.00 31.32 H new ATOM 0 HA CYS A 15 9.288 -3.604 0.412 1.00 50.32 H new ATOM 0 HB2 CYS A 15 10.164 -5.405 2.704 1.00 41.31 H new ATOM 0 HB3 CYS A 15 11.028 -5.204 1.192 1.00 41.31 H new ATOM 203 N CYS A 16 8.226 -5.519 -0.717 1.00 64.23 N ATOM 204 CA CYS A 16 7.623 -6.640 -1.428 1.00 54.42 C ATOM 205 C CYS A 16 8.566 -7.174 -2.502 1.00 32.50 C ATOM 206 O CYS A 16 8.310 -8.216 -3.106 1.00 71.14 O ATOM 207 CB CYS A 16 6.298 -6.213 -2.064 1.00 31.11 C ATOM 208 SG CYS A 16 5.174 -5.342 -0.926 1.00 14.41 S ATOM 0 H CYS A 16 8.466 -4.724 -1.310 1.00 64.23 H new ATOM 0 HA CYS A 16 7.434 -7.436 -0.708 1.00 54.42 H new ATOM 0 HB2 CYS A 16 6.508 -5.566 -2.916 1.00 31.11 H new ATOM 0 HB3 CYS A 16 5.792 -7.097 -2.452 1.00 31.11 H new ATOM 213 N LYS A 17 9.658 -6.454 -2.734 1.00 60.30 N ATOM 214 CA LYS A 17 10.642 -6.855 -3.733 1.00 35.30 C ATOM 215 C LYS A 17 11.772 -7.655 -3.093 1.00 50.12 C ATOM 216 O LYS A 17 12.936 -7.515 -3.471 1.00 32.03 O ATOM 217 CB LYS A 17 11.211 -5.624 -4.441 1.00 51.10 C ATOM 218 CG LYS A 17 10.305 -5.075 -5.529 1.00 53.23 C ATOM 219 CD LYS A 17 10.318 -5.959 -6.765 1.00 21.11 C ATOM 220 CE LYS A 17 9.725 -5.244 -7.969 1.00 11.41 C ATOM 221 NZ LYS A 17 9.525 -6.167 -9.120 1.00 31.11 N ATOM 0 H LYS A 17 9.884 -5.589 -2.243 1.00 60.30 H new ATOM 0 HA LYS A 17 10.142 -7.489 -4.466 1.00 35.30 H new ATOM 0 HB2 LYS A 17 11.393 -4.843 -3.703 1.00 51.10 H new ATOM 0 HB3 LYS A 17 12.176 -5.880 -4.878 1.00 51.10 H new ATOM 0 HG2 LYS A 17 9.287 -4.994 -5.149 1.00 53.23 H new ATOM 0 HG3 LYS A 17 10.626 -4.068 -5.797 1.00 53.23 H new ATOM 0 HD2 LYS A 17 11.342 -6.260 -6.987 1.00 21.11 H new ATOM 0 HD3 LYS A 17 9.754 -6.870 -6.568 1.00 21.11 H new ATOM 0 HE2 LYS A 17 8.770 -4.797 -7.692 1.00 11.41 H new ATOM 0 HE3 LYS A 17 10.384 -4.429 -8.268 1.00 11.41 H new ATOM 0 HZ1 LYS A 17 9.119 -5.641 -9.920 1.00 31.11 H new ATOM 0 HZ2 LYS A 17 10.440 -6.574 -9.401 1.00 31.11 H new ATOM 0 HZ3 LYS A 17 8.876 -6.931 -8.843 1.00 31.11 H new ATOM 235 N HIS A 18 11.422 -8.494 -2.124 1.00 20.52 N ATOM 236 CA HIS A 18 12.408 -9.318 -1.433 1.00 72.41 C ATOM 237 C HIS A 18 13.408 -8.449 -0.676 1.00 73.44 C ATOM 238 O HIS A 18 14.610 -8.719 -0.682 1.00 74.02 O ATOM 239 CB HIS A 18 13.144 -10.213 -2.430 1.00 63.24 C ATOM 240 CG HIS A 18 12.232 -10.950 -3.362 1.00 14.03 C ATOM 241 ND1 HIS A 18 12.434 -11.007 -4.725 1.00 35.34 N ATOM 242 CD2 HIS A 18 11.108 -11.664 -3.119 1.00 73.20 C ATOM 243 CE1 HIS A 18 11.472 -11.723 -5.280 1.00 64.41 C ATOM 244 NE2 HIS A 18 10.655 -12.134 -4.327 1.00 70.13 N ATOM 0 H HIS A 18 10.464 -8.622 -1.799 1.00 20.52 H new ATOM 0 HA HIS A 18 11.881 -9.945 -0.714 1.00 72.41 H new ATOM 0 HB2 HIS A 18 13.831 -9.602 -3.015 1.00 63.24 H new ATOM 0 HB3 HIS A 18 13.748 -10.935 -1.880 1.00 63.24 H new ATOM 0 HD2 HIS A 18 10.652 -11.833 -2.154 1.00 73.20 H new ATOM 0 HE1 HIS A 18 11.371 -11.936 -6.334 1.00 64.41 H new ATOM 0 HE2 HIS A 18 9.823 -12.707 -4.466 1.00 70.13 H new ATOM 252 N LEU A 19 12.904 -7.406 -0.027 1.00 2.24 N ATOM 253 CA LEU A 19 13.753 -6.496 0.735 1.00 64.23 C ATOM 254 C LEU A 19 13.314 -6.435 2.194 1.00 5.42 C ATOM 255 O LEU A 19 12.210 -6.854 2.539 1.00 55.33 O ATOM 256 CB LEU A 19 13.715 -5.096 0.119 1.00 24.33 C ATOM 257 CG LEU A 19 14.114 -5.000 -1.354 1.00 1.42 C ATOM 258 CD1 LEU A 19 13.219 -4.011 -2.085 1.00 60.32 C ATOM 259 CD2 LEU A 19 15.576 -4.597 -1.485 1.00 54.24 C ATOM 0 H LEU A 19 11.912 -7.169 -0.013 1.00 2.24 H new ATOM 0 HA LEU A 19 14.775 -6.875 0.698 1.00 64.23 H new ATOM 0 HB2 LEU A 19 12.705 -4.700 0.228 1.00 24.33 H new ATOM 0 HB3 LEU A 19 14.375 -4.449 0.696 1.00 24.33 H new ATOM 0 HG LEU A 19 13.986 -5.981 -1.811 1.00 1.42 H new ATOM 0 HD11 LEU A 19 13.517 -3.955 -3.132 1.00 60.32 H new ATOM 0 HD12 LEU A 19 12.182 -4.342 -2.020 1.00 60.32 H new ATOM 0 HD13 LEU A 19 13.315 -3.026 -1.628 1.00 60.32 H new ATOM 0 HD21 LEU A 19 15.843 -4.534 -2.540 1.00 54.24 H new ATOM 0 HD22 LEU A 19 15.730 -3.627 -1.013 1.00 54.24 H new ATOM 0 HD23 LEU A 19 16.204 -5.342 -0.996 1.00 54.24 H new ATOM 271 N SER A 20 14.187 -5.907 3.047 1.00 33.34 N ATOM 272 CA SER A 20 13.890 -5.792 4.470 1.00 12.04 C ATOM 273 C SER A 20 13.967 -4.338 4.925 1.00 1.33 C ATOM 274 O SER A 20 15.019 -3.703 4.840 1.00 71.13 O ATOM 275 CB SER A 20 14.862 -6.646 5.287 1.00 41.24 C ATOM 276 OG SER A 20 14.440 -7.998 5.331 1.00 13.34 O ATOM 0 H SER A 20 15.105 -5.553 2.777 1.00 33.34 H new ATOM 0 HA SER A 20 12.875 -6.153 4.634 1.00 12.04 H new ATOM 0 HB2 SER A 20 15.859 -6.587 4.850 1.00 41.24 H new ATOM 0 HB3 SER A 20 14.934 -6.251 6.300 1.00 41.24 H new ATOM 0 HG SER A 20 15.079 -8.523 5.857 1.00 13.34 H new ATOM 282 N CYS A 21 12.845 -3.815 5.409 1.00 21.53 N ATOM 283 CA CYS A 21 12.783 -2.436 5.878 1.00 71.41 C ATOM 284 C CYS A 21 13.468 -2.291 7.233 1.00 25.04 C ATOM 285 O CYS A 21 12.921 -2.686 8.263 1.00 51.20 O ATOM 286 CB CYS A 21 11.328 -1.975 5.978 1.00 53.11 C ATOM 287 SG CYS A 21 11.093 -0.189 5.703 1.00 24.32 S ATOM 0 H CYS A 21 11.966 -4.326 5.487 1.00 21.53 H new ATOM 0 HA CYS A 21 13.307 -1.809 5.157 1.00 71.41 H new ATOM 0 HB2 CYS A 21 10.733 -2.525 5.249 1.00 53.11 H new ATOM 0 HB3 CYS A 21 10.943 -2.234 6.964 1.00 53.11 H new ATOM 292 N ARG A 22 14.669 -1.722 7.225 1.00 43.21 N ATOM 293 CA ARG A 22 15.430 -1.525 8.453 1.00 43.12 C ATOM 294 C ARG A 22 14.818 -0.413 9.299 1.00 0.15 C ATOM 295 O ARG A 22 14.494 0.661 8.792 1.00 60.32 O ATOM 296 CB ARG A 22 16.887 -1.189 8.127 1.00 31.51 C ATOM 297 CG ARG A 22 17.580 -2.243 7.279 1.00 74.41 C ATOM 298 CD ARG A 22 18.377 -3.213 8.137 1.00 62.12 C ATOM 299 NE ARG A 22 19.745 -2.751 8.358 1.00 13.32 N ATOM 300 CZ ARG A 22 20.668 -3.465 8.992 1.00 44.23 C ATOM 301 NH1 ARG A 22 20.373 -4.668 9.463 1.00 33.14 N ATOM 302 NH2 ARG A 22 21.891 -2.976 9.154 1.00 42.32 N ATOM 0 H ARG A 22 15.136 -1.389 6.382 1.00 43.21 H new ATOM 0 HA ARG A 22 15.397 -2.453 9.024 1.00 43.12 H new ATOM 0 HB2 ARG A 22 16.922 -0.233 7.604 1.00 31.51 H new ATOM 0 HB3 ARG A 22 17.439 -1.063 9.058 1.00 31.51 H new ATOM 0 HG2 ARG A 22 16.837 -2.793 6.701 1.00 74.41 H new ATOM 0 HG3 ARG A 22 18.244 -1.757 6.564 1.00 74.41 H new ATOM 0 HD2 ARG A 22 17.878 -3.342 9.098 1.00 62.12 H new ATOM 0 HD3 ARG A 22 18.398 -4.191 7.655 1.00 62.12 H new ATOM 0 HE ARG A 22 20.006 -1.830 8.006 1.00 13.32 H new ATOM 0 HH11 ARG A 22 19.435 -5.048 9.339 1.00 33.14 H new ATOM 0 HH12 ARG A 22 21.084 -5.214 9.949 1.00 33.14 H new ATOM 0 HH21 ARG A 22 22.123 -2.051 8.791 1.00 42.32 H new ATOM 0 HH22 ARG A 22 22.599 -3.525 9.641 1.00 42.32 H new ATOM 316 N SER A 23 14.662 -0.678 10.593 1.00 62.14 N ATOM 317 CA SER A 23 14.085 0.298 11.509 1.00 11.20 C ATOM 318 C SER A 23 15.099 1.385 11.855 1.00 73.43 C ATOM 319 O SER A 23 14.774 2.359 12.534 1.00 70.31 O ATOM 320 CB SER A 23 13.605 -0.392 12.787 1.00 74.30 C ATOM 321 OG SER A 23 12.996 0.535 13.670 1.00 61.44 O ATOM 0 H SER A 23 14.927 -1.561 11.030 1.00 62.14 H new ATOM 0 HA SER A 23 13.233 0.764 11.014 1.00 11.20 H new ATOM 0 HB2 SER A 23 12.894 -1.179 12.534 1.00 74.30 H new ATOM 0 HB3 SER A 23 14.448 -0.872 13.284 1.00 74.30 H new ATOM 0 HG SER A 23 13.304 1.441 13.457 1.00 61.44 H new ATOM 327 N ASP A 24 16.328 1.210 11.382 1.00 31.53 N ATOM 328 CA ASP A 24 17.391 2.175 11.640 1.00 75.54 C ATOM 329 C ASP A 24 17.291 3.360 10.684 1.00 22.23 C ATOM 330 O ASP A 24 17.150 4.505 11.113 1.00 24.03 O ATOM 331 CB ASP A 24 18.760 1.506 11.502 1.00 15.45 C ATOM 332 CG ASP A 24 19.839 2.233 12.281 1.00 51.04 C ATOM 333 OD1 ASP A 24 19.504 2.886 13.291 1.00 52.24 O ATOM 334 OD2 ASP A 24 21.019 2.149 11.879 1.00 13.30 O ATOM 0 H ASP A 24 16.613 0.409 10.818 1.00 31.53 H new ATOM 0 HA ASP A 24 17.276 2.543 12.660 1.00 75.54 H new ATOM 0 HB2 ASP A 24 18.695 0.476 11.852 1.00 15.45 H new ATOM 0 HB3 ASP A 24 19.039 1.468 10.449 1.00 15.45 H new ATOM 339 N TRP A 25 17.367 3.077 9.389 1.00 34.40 N ATOM 340 CA TRP A 25 17.286 4.120 8.373 1.00 63.11 C ATOM 341 C TRP A 25 15.869 4.236 7.823 1.00 11.31 C ATOM 342 O TRP A 25 15.547 5.182 7.104 1.00 13.42 O ATOM 343 CB TRP A 25 18.266 3.828 7.235 1.00 53.42 C ATOM 344 CG TRP A 25 19.600 4.486 7.417 1.00 64.51 C ATOM 345 CD1 TRP A 25 20.483 4.279 8.439 1.00 51.34 C ATOM 346 CD2 TRP A 25 20.202 5.456 6.554 1.00 45.41 C ATOM 347 NE1 TRP A 25 21.597 5.064 8.263 1.00 63.33 N ATOM 348 CE2 TRP A 25 21.450 5.794 7.113 1.00 3.35 C ATOM 349 CE3 TRP A 25 19.810 6.072 5.362 1.00 21.41 C ATOM 350 CZ2 TRP A 25 22.305 6.720 6.521 1.00 10.34 C ATOM 351 CZ3 TRP A 25 20.659 6.991 4.776 1.00 64.41 C ATOM 352 CH2 TRP A 25 21.895 7.307 5.355 1.00 4.41 C ATOM 0 H TRP A 25 17.485 2.134 9.018 1.00 34.40 H new ATOM 0 HA TRP A 25 17.553 5.068 8.839 1.00 63.11 H new ATOM 0 HB2 TRP A 25 18.408 2.750 7.155 1.00 53.42 H new ATOM 0 HB3 TRP A 25 17.829 4.162 6.294 1.00 53.42 H new ATOM 0 HD1 TRP A 25 20.328 3.599 9.263 1.00 51.34 H new ATOM 0 HE1 TRP A 25 22.403 5.098 8.887 1.00 63.33 H new ATOM 0 HE3 TRP A 25 18.860 5.834 4.907 1.00 21.41 H new ATOM 0 HZ2 TRP A 25 23.258 6.966 6.966 1.00 10.34 H new ATOM 0 HZ3 TRP A 25 20.365 7.474 3.856 1.00 64.41 H new ATOM 0 HH2 TRP A 25 22.537 8.028 4.871 1.00 4.41 H new ATOM 363 N LYS A 26 15.025 3.269 8.165 1.00 32.13 N ATOM 364 CA LYS A 26 13.641 3.263 7.707 1.00 14.24 C ATOM 365 C LYS A 26 13.570 3.132 6.189 1.00 22.34 C ATOM 366 O LYS A 26 12.890 3.910 5.520 1.00 4.11 O ATOM 367 CB LYS A 26 12.929 4.543 8.153 1.00 62.04 C ATOM 368 CG LYS A 26 13.170 4.897 9.610 1.00 74.00 C ATOM 369 CD LYS A 26 12.203 5.967 10.091 1.00 65.42 C ATOM 370 CE LYS A 26 11.972 5.875 11.591 1.00 32.22 C ATOM 371 NZ LYS A 26 10.813 4.999 11.921 1.00 42.20 N ATOM 0 H LYS A 26 15.276 2.478 8.759 1.00 32.13 H new ATOM 0 HA LYS A 26 13.141 2.402 8.152 1.00 14.24 H new ATOM 0 HB2 LYS A 26 13.262 5.371 7.527 1.00 62.04 H new ATOM 0 HB3 LYS A 26 11.858 4.429 7.988 1.00 62.04 H new ATOM 0 HG2 LYS A 26 13.061 4.004 10.225 1.00 74.00 H new ATOM 0 HG3 LYS A 26 14.194 5.248 9.736 1.00 74.00 H new ATOM 0 HD2 LYS A 26 12.596 6.953 9.842 1.00 65.42 H new ATOM 0 HD3 LYS A 26 11.252 5.862 9.568 1.00 65.42 H new ATOM 0 HE2 LYS A 26 12.869 5.487 12.074 1.00 32.22 H new ATOM 0 HE3 LYS A 26 11.799 6.873 11.994 1.00 32.22 H new ATOM 0 HZ1 LYS A 26 10.688 4.962 12.953 1.00 42.20 H new ATOM 0 HZ2 LYS A 26 9.952 5.382 11.482 1.00 42.20 H new ATOM 0 HZ3 LYS A 26 10.989 4.040 11.559 1.00 42.20 H new ATOM 385 N TYR A 27 14.275 2.142 5.653 1.00 41.13 N ATOM 386 CA TYR A 27 14.293 1.910 4.213 1.00 21.44 C ATOM 387 C TYR A 27 14.552 0.439 3.902 1.00 21.43 C ATOM 388 O TYR A 27 15.243 -0.254 4.650 1.00 61.21 O ATOM 389 CB TYR A 27 15.362 2.779 3.548 1.00 33.14 C ATOM 390 CG TYR A 27 16.758 2.209 3.656 1.00 43.54 C ATOM 391 CD1 TYR A 27 17.301 1.878 4.891 1.00 63.11 C ATOM 392 CD2 TYR A 27 17.535 2.004 2.522 1.00 1.12 C ATOM 393 CE1 TYR A 27 18.577 1.358 4.994 1.00 42.00 C ATOM 394 CE2 TYR A 27 18.811 1.483 2.616 1.00 42.44 C ATOM 395 CZ TYR A 27 19.328 1.162 3.854 1.00 52.25 C ATOM 396 OH TYR A 27 20.599 0.645 3.951 1.00 61.41 O ATOM 0 H TYR A 27 14.841 1.488 6.193 1.00 41.13 H new ATOM 0 HA TYR A 27 13.315 2.181 3.815 1.00 21.44 H new ATOM 0 HB2 TYR A 27 15.111 2.907 2.495 1.00 33.14 H new ATOM 0 HB3 TYR A 27 15.347 3.770 4.002 1.00 33.14 H new ATOM 0 HD1 TYR A 27 16.716 2.030 5.786 1.00 63.11 H new ATOM 0 HD2 TYR A 27 17.135 2.256 1.551 1.00 1.12 H new ATOM 0 HE1 TYR A 27 18.984 1.106 5.962 1.00 42.00 H new ATOM 0 HE2 TYR A 27 19.401 1.328 1.725 1.00 42.44 H new ATOM 0 HH TYR A 27 20.991 0.569 3.056 1.00 61.41 H new ATOM 406 N CYS A 28 13.993 -0.032 2.793 1.00 51.04 N ATOM 407 CA CYS A 28 14.162 -1.420 2.380 1.00 52.02 C ATOM 408 C CYS A 28 15.641 -1.771 2.246 1.00 73.52 C ATOM 409 O CYS A 28 16.484 -0.894 2.066 1.00 50.44 O ATOM 410 CB CYS A 28 13.445 -1.670 1.052 1.00 55.23 C ATOM 411 SG CYS A 28 11.651 -1.942 1.215 1.00 32.53 S ATOM 0 H CYS A 28 13.418 0.528 2.163 1.00 51.04 H new ATOM 0 HA CYS A 28 13.723 -2.057 3.148 1.00 52.02 H new ATOM 0 HB2 CYS A 28 13.614 -0.818 0.394 1.00 55.23 H new ATOM 0 HB3 CYS A 28 13.891 -2.539 0.569 1.00 55.23 H new ATOM 416 N ALA A 29 15.947 -3.062 2.335 1.00 11.40 N ATOM 417 CA ALA A 29 17.323 -3.530 2.221 1.00 14.25 C ATOM 418 C ALA A 29 17.393 -4.847 1.457 1.00 72.14 C ATOM 419 O ALA A 29 16.522 -5.706 1.599 1.00 2.44 O ATOM 420 CB ALA A 29 17.943 -3.685 3.602 1.00 32.31 C ATOM 0 H ALA A 29 15.261 -3.801 2.486 1.00 11.40 H new ATOM 0 HA ALA A 29 17.889 -2.785 1.662 1.00 14.25 H new ATOM 0 HB1 ALA A 29 18.970 -4.035 3.502 1.00 32.31 H new ATOM 0 HB2 ALA A 29 17.935 -2.723 4.114 1.00 32.31 H new ATOM 0 HB3 ALA A 29 17.368 -4.408 4.180 1.00 32.31 H new ATOM 426 N TRP A 30 18.433 -5.000 0.645 1.00 52.51 N ATOM 427 CA TRP A 30 18.615 -6.213 -0.143 1.00 45.04 C ATOM 428 C TRP A 30 19.115 -7.359 0.729 1.00 34.23 C ATOM 429 O TRP A 30 19.549 -7.146 1.861 1.00 3.22 O ATOM 430 CB TRP A 30 19.600 -5.960 -1.286 1.00 52.14 C ATOM 431 CG TRP A 30 18.929 -5.629 -2.585 1.00 44.43 C ATOM 432 CD1 TRP A 30 19.209 -4.574 -3.406 1.00 42.24 C ATOM 433 CD2 TRP A 30 17.866 -6.355 -3.211 1.00 21.43 C ATOM 434 NE1 TRP A 30 18.384 -4.601 -4.505 1.00 32.14 N ATOM 435 CE2 TRP A 30 17.551 -5.685 -4.409 1.00 3.43 C ATOM 436 CE3 TRP A 30 17.151 -7.508 -2.876 1.00 72.35 C ATOM 437 CZ2 TRP A 30 16.552 -6.130 -5.270 1.00 40.51 C ATOM 438 CZ3 TRP A 30 16.159 -7.948 -3.732 1.00 61.42 C ATOM 439 CH2 TRP A 30 15.868 -7.261 -4.918 1.00 15.11 C ATOM 0 H TRP A 30 19.163 -4.299 0.515 1.00 52.51 H new ATOM 0 HA TRP A 30 17.648 -6.493 -0.560 1.00 45.04 H new ATOM 0 HB2 TRP A 30 20.264 -5.141 -1.009 1.00 52.14 H new ATOM 0 HB3 TRP A 30 20.223 -6.844 -1.422 1.00 52.14 H new ATOM 0 HD1 TRP A 30 19.967 -3.828 -3.219 1.00 42.24 H new ATOM 0 HE1 TRP A 30 18.391 -3.924 -5.268 1.00 32.14 H new ATOM 0 HE3 TRP A 30 17.370 -8.045 -1.965 1.00 72.35 H new ATOM 0 HZ2 TRP A 30 16.325 -5.601 -6.184 1.00 40.51 H new ATOM 0 HZ3 TRP A 30 15.598 -8.837 -3.482 1.00 61.42 H new ATOM 0 HH2 TRP A 30 15.088 -7.632 -5.567 1.00 15.11 H new ATOM 450 N ASP A 31 19.050 -8.574 0.197 1.00 73.34 N ATOM 451 CA ASP A 31 19.497 -9.754 0.927 1.00 33.53 C ATOM 452 C ASP A 31 18.813 -9.842 2.288 1.00 23.04 C ATOM 453 O ASP A 31 19.375 -10.378 3.243 1.00 11.40 O ATOM 454 CB ASP A 31 21.015 -9.725 1.106 1.00 4.13 C ATOM 455 CG ASP A 31 21.590 -11.096 1.405 1.00 11.31 C ATOM 456 OD1 ASP A 31 21.907 -11.829 0.445 1.00 51.22 O ATOM 457 OD2 ASP A 31 21.723 -11.435 2.599 1.00 24.13 O ATOM 0 H ASP A 31 18.692 -8.768 -0.738 1.00 73.34 H new ATOM 0 HA ASP A 31 19.225 -10.635 0.346 1.00 33.53 H new ATOM 0 HB2 ASP A 31 21.477 -9.330 0.201 1.00 4.13 H new ATOM 0 HB3 ASP A 31 21.269 -9.043 1.917 1.00 4.13 H new ATOM 462 N GLY A 32 17.597 -9.311 2.370 1.00 42.42 N ATOM 463 CA GLY A 32 16.858 -9.338 3.618 1.00 13.12 C ATOM 464 C GLY A 32 17.631 -8.716 4.764 1.00 23.30 C ATOM 465 O GLY A 32 18.587 -7.970 4.546 1.00 31.54 O ATOM 0 H GLY A 32 17.111 -8.862 1.594 1.00 42.42 H new ATOM 0 HA2 GLY A 32 15.915 -8.807 3.490 1.00 13.12 H new ATOM 0 HA3 GLY A 32 16.611 -10.370 3.868 1.00 13.12 H new