USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 244 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+ 147:sc= 0.154 (180deg=0.00602) USER MOD Single : A 1 SER OG : rot 180:sc= 0.116 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 149:sc= 0.147 (180deg=-0.0519) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00417 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.868 X(o=-0.87,f=-0.39) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.111 0.384 -0.436 1.00 74.33 N ATOM 2 CA SER A 1 2.307 0.122 -1.227 1.00 21.34 C ATOM 3 C SER A 1 2.207 -1.229 -1.931 1.00 71.34 C ATOM 4 O SER A 1 2.538 -2.266 -1.357 1.00 70.12 O ATOM 5 CB SER A 1 3.551 0.153 -0.336 1.00 22.10 C ATOM 6 OG SER A 1 3.481 1.217 0.599 1.00 13.30 O ATOM 0 H1 SER A 1 1.367 0.932 0.410 1.00 74.33 H new ATOM 0 H2 SER A 1 0.430 0.925 -1.006 1.00 74.33 H new ATOM 0 H3 SER A 1 0.682 -0.518 -0.147 1.00 74.33 H new ATOM 0 HA SER A 1 2.390 0.902 -1.983 1.00 21.34 H new ATOM 0 HB2 SER A 1 3.647 -0.795 0.193 1.00 22.10 H new ATOM 0 HB3 SER A 1 4.442 0.265 -0.954 1.00 22.10 H new ATOM 0 HG SER A 1 4.286 1.215 1.158 1.00 13.30 H new ATOM 12 N GLU A 2 1.749 -1.205 -3.179 1.00 3.21 N ATOM 13 CA GLU A 2 1.604 -2.427 -3.962 1.00 22.02 C ATOM 14 C GLU A 2 2.806 -2.630 -4.880 1.00 22.14 C ATOM 15 O GLU A 2 2.724 -3.345 -5.879 1.00 43.34 O ATOM 16 CB GLU A 2 0.318 -2.379 -4.790 1.00 41.25 C ATOM 17 CG GLU A 2 -0.160 -3.746 -5.250 1.00 33.42 C ATOM 18 CD GLU A 2 -1.640 -3.765 -5.580 1.00 20.34 C ATOM 19 OE1 GLU A 2 -2.441 -3.297 -4.744 1.00 20.24 O ATOM 20 OE2 GLU A 2 -1.998 -4.247 -6.676 1.00 22.03 O1- ATOM 0 H GLU A 2 1.472 -0.354 -3.669 1.00 3.21 H new ATOM 0 HA GLU A 2 1.551 -3.268 -3.270 1.00 22.02 H new ATOM 0 HB2 GLU A 2 -0.468 -1.909 -4.199 1.00 41.25 H new ATOM 0 HB3 GLU A 2 0.481 -1.747 -5.663 1.00 41.25 H new ATOM 0 HG2 GLU A 2 0.409 -4.049 -6.129 1.00 33.42 H new ATOM 0 HG3 GLU A 2 0.044 -4.480 -4.470 1.00 33.42 H new ATOM 27 N CYS A 3 3.921 -1.996 -4.534 1.00 72.21 N ATOM 28 CA CYS A 3 5.141 -2.105 -5.325 1.00 23.32 C ATOM 29 C CYS A 3 6.314 -2.554 -4.458 1.00 52.45 C ATOM 30 O CYS A 3 6.225 -2.558 -3.230 1.00 31.55 O ATOM 31 CB CYS A 3 5.466 -0.764 -5.987 1.00 3.33 C ATOM 32 SG CYS A 3 5.227 0.679 -4.901 1.00 44.42 S ATOM 0 H CYS A 3 4.005 -1.401 -3.710 1.00 72.21 H new ATOM 0 HA CYS A 3 4.976 -2.855 -6.099 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.501 -0.781 -6.328 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.840 -0.647 -6.872 1.00 3.33 H new ATOM 37 N ARG A 4 7.410 -2.931 -5.107 1.00 40.53 N ATOM 38 CA ARG A 4 8.601 -3.383 -4.396 1.00 34.14 C ATOM 39 C ARG A 4 9.454 -2.196 -3.955 1.00 32.42 C ATOM 40 O ARG A 4 9.752 -1.304 -4.749 1.00 71.00 O ATOM 41 CB ARG A 4 9.426 -4.317 -5.283 1.00 55.34 C ATOM 42 CG ARG A 4 8.591 -5.345 -6.028 1.00 2.03 C ATOM 43 CD ARG A 4 9.437 -6.147 -7.006 1.00 4.40 C ATOM 44 NE ARG A 4 9.768 -7.470 -6.485 1.00 40.22 N ATOM 45 CZ ARG A 4 8.883 -8.453 -6.360 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.620 -8.262 -6.717 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.260 -9.631 -5.877 1.00 72.40 N ATOM 0 H ARG A 4 7.499 -2.933 -6.123 1.00 40.53 H new ATOM 0 HA ARG A 4 8.280 -3.927 -3.508 1.00 34.14 H new ATOM 0 HB2 ARG A 4 9.982 -3.720 -6.006 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.160 -4.836 -4.666 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.121 -6.020 -5.313 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.788 -4.842 -6.567 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.900 -6.252 -7.948 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.356 -5.602 -7.222 1.00 4.40 H new ATOM 0 HE ARG A 4 10.731 -7.649 -6.201 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.326 -7.359 -7.089 1.00 63.31 H new ATOM 0 HH12 ARG A 4 6.943 -9.018 -6.620 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.230 -9.782 -5.601 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.579 -10.385 -5.782 1.00 72.40 H new ATOM 61 N TYR A 5 9.843 -2.194 -2.686 1.00 12.35 N ATOM 62 CA TYR A 5 10.659 -1.117 -2.138 1.00 0.42 C ATOM 63 C TYR A 5 12.001 -1.029 -2.859 1.00 21.55 C ATOM 64 O TYR A 5 12.350 -1.903 -3.654 1.00 40.25 O ATOM 65 CB TYR A 5 10.886 -1.330 -0.641 1.00 44.45 C ATOM 66 CG TYR A 5 9.966 -0.509 0.234 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.046 -1.121 1.077 1.00 2.41 C ATOM 68 CD2 TYR A 5 10.017 0.880 0.219 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.204 -0.373 1.877 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.180 1.634 1.016 1.00 50.21 C ATOM 71 CZ TYR A 5 8.274 1.004 1.843 1.00 45.44 C ATOM 72 OH TYR A 5 7.437 1.751 2.640 1.00 23.13 O ATOM 0 H TYR A 5 9.607 -2.926 -2.017 1.00 12.35 H new ATOM 0 HA TYR A 5 10.124 -0.179 -2.287 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.749 -2.386 -0.408 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.920 -1.082 -0.400 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.988 -2.199 1.107 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.724 1.378 -0.428 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.494 -0.864 2.526 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.234 2.712 0.992 1.00 50.21 H new ATOM 0 HH TYR A 5 7.615 2.704 2.498 1.00 23.13 H new ATOM 82 N LEU A 6 12.748 0.031 -2.575 1.00 32.24 N ATOM 83 CA LEU A 6 14.054 0.235 -3.196 1.00 72.41 C ATOM 84 C LEU A 6 14.854 -1.063 -3.220 1.00 64.43 C ATOM 85 O LEU A 6 14.893 -1.799 -2.233 1.00 61.20 O ATOM 86 CB LEU A 6 14.835 1.314 -2.445 1.00 2.51 C ATOM 87 CG LEU A 6 15.927 2.029 -3.241 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.359 3.250 -3.948 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.078 2.427 -2.329 1.00 52.12 C ATOM 0 H LEU A 6 12.473 0.763 -1.920 1.00 32.24 H new ATOM 0 HA LEU A 6 13.893 0.561 -4.224 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.128 2.061 -2.084 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.293 0.858 -1.567 1.00 2.51 H new ATOM 0 HG LEU A 6 16.309 1.342 -3.996 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.151 3.746 -4.509 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.569 2.940 -4.632 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.950 3.940 -3.210 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.846 2.935 -2.913 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.711 3.097 -1.551 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.503 1.535 -1.869 1.00 52.12 H new ATOM 101 N PHE A 7 15.491 -1.339 -4.353 1.00 41.05 N ATOM 102 CA PHE A 7 16.292 -2.548 -4.505 1.00 52.12 C ATOM 103 C PHE A 7 15.437 -3.795 -4.305 1.00 40.21 C ATOM 104 O PHE A 7 15.843 -4.738 -3.627 1.00 5.32 O ATOM 105 CB PHE A 7 17.452 -2.546 -3.508 1.00 60.43 C ATOM 106 CG PHE A 7 18.483 -1.490 -3.788 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.596 -0.378 -2.968 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.338 -1.608 -4.871 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.542 0.595 -3.225 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.287 -0.637 -5.133 1.00 13.15 C ATOM 111 CZ PHE A 7 20.390 0.466 -4.307 1.00 61.30 C ATOM 0 H PHE A 7 15.468 -0.742 -5.180 1.00 41.05 H new ATOM 0 HA PHE A 7 16.693 -2.563 -5.518 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.056 -2.398 -2.503 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.933 -3.524 -3.521 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.937 -0.271 -2.119 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.263 -2.469 -5.519 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.618 1.457 -2.579 1.00 3.14 H new ATOM 0 HE2 PHE A 7 20.947 -0.741 -5.982 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.132 1.225 -4.507 1.00 61.30 H new ATOM 121 N GLY A 8 14.249 -3.793 -4.901 1.00 5.35 N ATOM 122 CA GLY A 8 13.353 -4.928 -4.777 1.00 71.54 C ATOM 123 C GLY A 8 13.649 -6.014 -5.792 1.00 51.24 C ATOM 124 O GLY A 8 12.979 -7.045 -5.822 1.00 35.43 O ATOM 0 H GLY A 8 13.891 -3.025 -5.468 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.434 -5.342 -3.772 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.324 -4.590 -4.901 1.00 71.54 H new ATOM 128 N GLY A 9 14.654 -5.781 -6.630 1.00 52.05 N ATOM 129 CA GLY A 9 15.018 -6.755 -7.643 1.00 44.25 C ATOM 130 C GLY A 9 13.972 -6.876 -8.733 1.00 50.22 C ATOM 131 O GLY A 9 13.533 -7.978 -9.063 1.00 4.32 O ATOM 0 H GLY A 9 15.223 -4.935 -6.626 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.972 -6.472 -8.089 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.162 -7.728 -7.172 1.00 44.25 H new ATOM 135 N CYS A 10 13.571 -5.740 -9.294 1.00 42.55 N ATOM 136 CA CYS A 10 12.568 -5.722 -10.352 1.00 13.14 C ATOM 137 C CYS A 10 13.211 -5.958 -11.715 1.00 3.32 C ATOM 138 O CYS A 10 14.428 -6.112 -11.822 1.00 4.52 O ATOM 139 CB CYS A 10 11.820 -4.388 -10.352 1.00 72.22 C ATOM 140 SG CYS A 10 12.822 -2.974 -10.915 1.00 32.34 S ATOM 0 H CYS A 10 13.925 -4.820 -9.033 1.00 42.55 H new ATOM 0 HA CYS A 10 11.859 -6.528 -10.160 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.942 -4.476 -10.992 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.460 -4.186 -9.343 1.00 72.22 H new ATOM 145 N LYS A 11 12.386 -5.982 -12.756 1.00 62.05 N ATOM 146 CA LYS A 11 12.872 -6.197 -14.114 1.00 32.33 C ATOM 147 C LYS A 11 12.329 -5.132 -15.061 1.00 12.44 C ATOM 148 O LYS A 11 13.026 -4.683 -15.973 1.00 12.21 O ATOM 149 CB LYS A 11 12.469 -7.587 -14.608 1.00 32.25 C ATOM 150 CG LYS A 11 12.972 -8.716 -13.725 1.00 34.31 C ATOM 151 CD LYS A 11 14.393 -9.116 -14.084 1.00 51.32 C ATOM 152 CE LYS A 11 15.042 -9.926 -12.972 1.00 2.34 C ATOM 153 NZ LYS A 11 15.744 -9.056 -11.988 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.376 -5.855 -12.685 1.00 62.05 H new ATOM 0 HA LYS A 11 13.960 -6.125 -14.099 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.382 -7.641 -14.668 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.852 -7.729 -15.619 1.00 32.25 H new ATOM 0 HG2 LYS A 11 12.933 -8.407 -12.681 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.314 -9.579 -13.826 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.386 -9.700 -15.004 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.986 -8.222 -14.278 1.00 51.32 H new ATOM 0 HE2 LYS A 11 14.281 -10.513 -12.459 1.00 2.34 H new ATOM 0 HE3 LYS A 11 15.752 -10.632 -13.404 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 15.711 -9.499 -11.048 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 16.735 -8.933 -12.278 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 15.277 -8.128 -11.950 1.00 12.24 H new ATOM 167 N THR A 12 11.082 -4.729 -14.840 1.00 33.34 N ATOM 168 CA THR A 12 10.446 -3.717 -15.673 1.00 74.44 C ATOM 169 C THR A 12 9.718 -2.682 -14.821 1.00 61.32 C ATOM 170 O THR A 12 9.467 -2.903 -13.637 1.00 33.41 O ATOM 171 CB THR A 12 9.446 -4.348 -16.660 1.00 12.12 C ATOM 172 OG1 THR A 12 8.428 -5.053 -15.942 1.00 74.21 O ATOM 173 CG2 THR A 12 10.154 -5.301 -17.612 1.00 74.35 C ATOM 0 H THR A 12 10.492 -5.089 -14.090 1.00 33.34 H new ATOM 0 HA THR A 12 11.240 -3.227 -16.236 1.00 74.44 H new ATOM 0 HB THR A 12 8.991 -3.548 -17.243 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.795 -5.450 -16.577 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.428 -5.735 -18.300 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.909 -4.756 -18.178 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.633 -6.096 -17.041 1.00 74.35 H new ATOM 181 N THR A 13 9.380 -1.551 -15.434 1.00 12.45 N ATOM 182 CA THR A 13 8.680 -0.482 -14.732 1.00 60.12 C ATOM 183 C THR A 13 7.350 -0.972 -14.170 1.00 14.34 C ATOM 184 O THR A 13 6.917 -0.533 -13.105 1.00 4.41 O ATOM 185 CB THR A 13 8.422 0.721 -15.658 1.00 4.15 C ATOM 186 OG1 THR A 13 9.575 0.973 -16.468 1.00 13.34 O ATOM 187 CG2 THR A 13 8.084 1.964 -14.847 1.00 74.33 C ATOM 0 H THR A 13 9.580 -1.352 -16.414 1.00 12.45 H new ATOM 0 HA THR A 13 9.324 -0.168 -13.910 1.00 60.12 H new ATOM 0 HB THR A 13 7.574 0.482 -16.300 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.402 1.738 -17.055 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.906 2.801 -15.522 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.189 1.779 -14.254 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.915 2.203 -14.184 1.00 74.33 H new ATOM 195 N ALA A 14 6.708 -1.885 -14.891 1.00 74.14 N ATOM 196 CA ALA A 14 5.429 -2.435 -14.463 1.00 31.12 C ATOM 197 C ALA A 14 5.568 -3.182 -13.139 1.00 2.23 C ATOM 198 O ALA A 14 4.604 -3.316 -12.386 1.00 20.44 O ATOM 199 CB ALA A 14 4.865 -3.356 -15.533 1.00 54.25 C ATOM 0 H ALA A 14 7.053 -2.259 -15.775 1.00 74.14 H new ATOM 0 HA ALA A 14 4.738 -1.606 -14.312 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.909 -3.759 -15.199 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.719 -2.795 -16.456 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.562 -4.175 -15.712 1.00 54.25 H new ATOM 205 N ASP A 15 6.774 -3.667 -12.864 1.00 51.31 N ATOM 206 CA ASP A 15 7.040 -4.400 -11.632 1.00 42.14 C ATOM 207 C ASP A 15 6.914 -3.486 -10.418 1.00 72.54 C ATOM 208 O ASP A 15 6.581 -3.935 -9.320 1.00 75.32 O ATOM 209 CB ASP A 15 8.436 -5.022 -11.675 1.00 54.21 C ATOM 210 CG ASP A 15 8.593 -6.017 -12.807 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.703 -6.567 -12.964 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.605 -6.246 -13.537 1.00 3.21 O1- ATOM 0 H ASP A 15 7.583 -3.566 -13.478 1.00 51.31 H new ATOM 0 HA ASP A 15 6.299 -5.195 -11.544 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.179 -4.232 -11.784 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.638 -5.520 -10.727 1.00 54.21 H new ATOM 217 N CYS A 16 7.181 -2.200 -10.621 1.00 35.42 N ATOM 218 CA CYS A 16 7.098 -1.221 -9.543 1.00 2.32 C ATOM 219 C CYS A 16 5.944 -0.251 -9.776 1.00 74.44 C ATOM 220 O CYS A 16 5.305 -0.270 -10.828 1.00 24.54 O ATOM 221 CB CYS A 16 8.414 -0.449 -9.426 1.00 62.30 C ATOM 222 SG CYS A 16 9.901 -1.474 -9.660 1.00 35.11 S ATOM 0 H CYS A 16 7.457 -1.811 -11.523 1.00 35.42 H new ATOM 0 HA CYS A 16 6.915 -1.757 -8.612 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.419 0.353 -10.164 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.461 0.021 -8.444 1.00 62.30 H new ATOM 227 N CYS A 17 5.684 0.598 -8.788 1.00 13.54 N ATOM 228 CA CYS A 17 4.608 1.577 -8.883 1.00 70.01 C ATOM 229 C CYS A 17 5.126 2.904 -9.430 1.00 72.34 C ATOM 230 O CYS A 17 6.331 3.090 -9.599 1.00 23.21 O ATOM 231 CB CYS A 17 3.964 1.794 -7.512 1.00 42.31 C ATOM 232 SG CYS A 17 5.133 2.315 -6.216 1.00 12.11 S ATOM 0 H CYS A 17 6.204 0.628 -7.911 1.00 13.54 H new ATOM 0 HA CYS A 17 3.858 1.189 -9.572 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.182 2.547 -7.605 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.480 0.869 -7.199 1.00 42.31 H new ATOM 237 N LYS A 18 4.207 3.823 -9.706 1.00 24.14 N ATOM 238 CA LYS A 18 4.569 5.134 -10.231 1.00 34.03 C ATOM 239 C LYS A 18 5.647 5.787 -9.372 1.00 73.31 C ATOM 240 O LYS A 18 6.603 6.365 -9.890 1.00 12.41 O ATOM 241 CB LYS A 18 3.336 6.038 -10.297 1.00 30.01 C ATOM 242 CG LYS A 18 2.617 6.183 -8.967 1.00 32.43 C ATOM 243 CD LYS A 18 1.164 6.582 -9.160 1.00 21.22 C ATOM 244 CE LYS A 18 0.565 7.143 -7.879 1.00 4.12 C ATOM 245 NZ LYS A 18 -0.922 7.207 -7.943 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.205 3.684 -9.575 1.00 24.14 H new ATOM 0 HA LYS A 18 4.966 4.997 -11.237 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.638 7.025 -10.647 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.641 5.637 -11.035 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.667 5.241 -8.421 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.123 6.932 -8.358 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.092 7.326 -9.953 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.587 5.715 -9.483 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.866 6.522 -7.035 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.964 8.141 -7.698 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.291 7.595 -7.051 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.209 7.820 -8.732 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.305 6.251 -8.090 1.00 52.51 H new ATOM 259 N HIS A 19 5.488 5.689 -8.056 1.00 24.55 N ATOM 260 CA HIS A 19 6.449 6.268 -7.124 1.00 30.43 C ATOM 261 C HIS A 19 7.864 5.792 -7.438 1.00 24.03 C ATOM 262 O HIS A 19 8.836 6.516 -7.222 1.00 24.22 O ATOM 263 CB HIS A 19 6.083 5.901 -5.686 1.00 23.21 C ATOM 264 CG HIS A 19 4.694 6.309 -5.299 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.039 5.799 -4.198 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.837 7.185 -5.874 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.837 6.342 -4.113 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.690 7.188 -5.117 1.00 51.34 N ATOM 0 H HIS A 19 4.703 5.214 -7.611 1.00 24.55 H new ATOM 0 HA HIS A 19 6.416 7.352 -7.234 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.186 4.824 -5.557 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.794 6.372 -5.007 1.00 23.21 H new ATOM 0 HD2 HIS A 19 4.020 7.772 -6.762 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.100 6.130 -3.352 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.860 7.752 -5.301 1.00 51.34 H new ATOM 276 N LEU A 20 7.973 4.569 -7.947 1.00 31.24 N ATOM 277 CA LEU A 20 9.270 3.995 -8.289 1.00 22.12 C ATOM 278 C LEU A 20 9.473 3.975 -9.801 1.00 64.53 C ATOM 279 O LEU A 20 8.541 4.213 -10.567 1.00 3.21 O ATOM 280 CB LEU A 20 9.387 2.577 -7.729 1.00 62.02 C ATOM 281 CG LEU A 20 9.034 2.409 -6.250 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.436 1.035 -5.997 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.264 2.626 -5.380 1.00 14.21 C ATOM 0 H LEU A 20 7.179 3.956 -8.132 1.00 31.24 H new ATOM 0 HA LEU A 20 10.045 4.619 -7.844 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.740 1.922 -8.313 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.410 2.231 -7.880 1.00 62.02 H new ATOM 0 HG LEU A 20 8.290 3.161 -5.986 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.191 0.934 -4.940 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.530 0.917 -6.592 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.157 0.267 -6.278 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.994 2.503 -4.331 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.031 1.898 -5.646 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.649 3.633 -5.539 1.00 14.21 H new ATOM 295 N GLY A 21 10.700 3.685 -10.224 1.00 44.12 N ATOM 296 CA GLY A 21 11.005 3.637 -11.642 1.00 63.11 C ATOM 297 C GLY A 21 12.013 2.557 -11.982 1.00 44.30 C ATOM 298 O GLY A 21 13.215 2.814 -12.034 1.00 41.21 O ATOM 0 H GLY A 21 11.488 3.482 -9.609 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.087 3.462 -12.202 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.393 4.605 -11.960 1.00 63.11 H new ATOM 302 N CYS A 22 11.523 1.344 -12.213 1.00 14.24 N ATOM 303 CA CYS A 22 12.389 0.220 -12.548 1.00 43.20 C ATOM 304 C CYS A 22 13.342 0.586 -13.681 1.00 1.04 C ATOM 305 O CYS A 22 12.912 0.880 -14.798 1.00 35.31 O ATOM 306 CB CYS A 22 11.550 -0.996 -12.945 1.00 21.13 C ATOM 307 SG CYS A 22 12.437 -2.583 -12.824 1.00 22.12 S ATOM 0 H CYS A 22 10.530 1.114 -12.174 1.00 14.24 H new ATOM 0 HA CYS A 22 12.980 -0.027 -11.666 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.666 -1.037 -12.309 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.201 -0.864 -13.969 1.00 21.13 H new ATOM 312 N ARG A 23 14.638 0.567 -13.386 1.00 62.52 N ATOM 313 CA ARG A 23 15.652 0.899 -14.380 1.00 60.32 C ATOM 314 C ARG A 23 16.082 -0.345 -15.155 1.00 33.44 C ATOM 315 O ARG A 23 16.162 -1.439 -14.597 1.00 1.02 O ATOM 316 CB ARG A 23 16.867 1.538 -13.706 1.00 32.15 C ATOM 317 CG ARG A 23 16.708 3.026 -13.446 1.00 4.34 C ATOM 318 CD ARG A 23 18.051 3.698 -13.210 1.00 32.31 C ATOM 319 NE ARG A 23 18.892 3.673 -14.404 1.00 33.20 N ATOM 320 CZ ARG A 23 19.908 4.506 -14.606 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.205 5.425 -13.697 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.627 4.421 -15.717 1.00 61.52 N ATOM 0 H ARG A 23 15.010 0.325 -12.468 1.00 62.52 H new ATOM 0 HA ARG A 23 15.218 1.611 -15.082 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.055 1.031 -12.760 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.745 1.379 -14.333 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.211 3.494 -14.296 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.067 3.178 -12.578 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.890 4.731 -12.901 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.568 3.197 -12.392 1.00 32.31 H new ATOM 0 HE ARG A 23 18.688 2.978 -15.122 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.654 5.493 -12.842 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.985 6.064 -13.853 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.401 3.716 -16.418 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.406 5.061 -15.870 1.00 61.52 H new ATOM 336 N THR A 24 16.356 -0.168 -16.443 1.00 72.10 N ATOM 337 CA THR A 24 16.775 -1.274 -17.294 1.00 2.31 C ATOM 338 C THR A 24 18.269 -1.542 -17.151 1.00 22.43 C ATOM 339 O THR A 24 18.754 -2.616 -17.512 1.00 74.32 O ATOM 340 CB THR A 24 16.454 -0.996 -18.775 1.00 23.21 C ATOM 341 OG1 THR A 24 17.315 0.032 -19.278 1.00 73.23 O ATOM 342 CG2 THR A 24 15.003 -0.577 -18.945 1.00 15.22 C ATOM 0 H THR A 24 16.295 0.732 -16.920 1.00 72.10 H new ATOM 0 HA THR A 24 16.218 -2.153 -16.968 1.00 2.31 H new ATOM 0 HB THR A 24 16.618 -1.915 -19.338 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.106 0.202 -20.220 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.800 -0.386 -19.999 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.350 -1.374 -18.588 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.816 0.330 -18.370 1.00 15.22 H new ATOM 350 N ASP A 25 18.993 -0.563 -16.622 1.00 33.45 N ATOM 351 CA ASP A 25 20.433 -0.695 -16.430 1.00 42.45 C ATOM 352 C ASP A 25 20.749 -1.195 -15.024 1.00 55.24 C ATOM 353 O ASP A 25 21.652 -2.011 -14.832 1.00 14.42 O ATOM 354 CB ASP A 25 21.127 0.647 -16.675 1.00 32.54 C ATOM 355 CG ASP A 25 20.641 1.327 -17.940 1.00 51.25 C ATOM 356 OD1 ASP A 25 19.771 2.217 -17.839 1.00 44.14 O ATOM 357 OD2 ASP A 25 21.129 0.967 -19.032 1.00 51.32 O1- ATOM 0 H ASP A 25 18.607 0.331 -16.318 1.00 33.45 H new ATOM 0 HA ASP A 25 20.806 -1.425 -17.149 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.953 1.304 -15.823 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.204 0.489 -16.741 1.00 32.54 H new ATOM 362 N LEU A 26 20.003 -0.700 -14.043 1.00 23.44 N ATOM 363 CA LEU A 26 20.204 -1.096 -12.654 1.00 4.31 C ATOM 364 C LEU A 26 19.299 -2.268 -12.285 1.00 43.31 C ATOM 365 O LEU A 26 19.660 -3.107 -11.459 1.00 43.41 O ATOM 366 CB LEU A 26 19.933 0.086 -11.721 1.00 25.33 C ATOM 367 CG LEU A 26 21.058 1.113 -11.593 1.00 71.04 C ATOM 368 CD1 LEU A 26 20.935 2.177 -12.673 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.046 1.748 -10.211 1.00 12.42 C ATOM 0 H LEU A 26 19.253 -0.023 -14.184 1.00 23.44 H new ATOM 0 HA LEU A 26 21.241 -1.411 -12.539 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.037 0.600 -12.070 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.710 -0.305 -10.728 1.00 25.33 H new ATOM 0 HG LEU A 26 22.010 0.599 -11.726 1.00 71.04 H new ATOM 0 HD11 LEU A 26 21.744 2.899 -12.566 1.00 21.23 H new ATOM 0 HD12 LEU A 26 20.995 1.707 -13.655 1.00 21.23 H new ATOM 0 HD13 LEU A 26 19.977 2.688 -12.573 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.854 2.476 -10.138 1.00 12.42 H new ATOM 0 HD22 LEU A 26 20.091 2.248 -10.048 1.00 12.42 H new ATOM 0 HD23 LEU A 26 21.185 0.976 -9.454 1.00 12.42 H new ATOM 381 N TYR A 27 18.125 -2.318 -12.902 1.00 73.34 N ATOM 382 CA TYR A 27 17.168 -3.387 -12.640 1.00 72.31 C ATOM 383 C TYR A 27 16.704 -3.357 -11.186 1.00 54.13 C ATOM 384 O TYR A 27 16.820 -4.347 -10.465 1.00 15.25 O ATOM 385 CB TYR A 27 17.791 -4.747 -12.959 1.00 1.11 C ATOM 386 CG TYR A 27 17.459 -5.255 -14.344 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.402 -4.388 -15.428 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.202 -6.602 -14.567 1.00 12.34 C ATOM 389 CE1 TYR A 27 17.098 -4.848 -16.694 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.899 -7.071 -15.831 1.00 42.54 C ATOM 391 CZ TYR A 27 16.848 -6.190 -16.891 1.00 63.21 C ATOM 392 OH TYR A 27 16.545 -6.652 -18.151 1.00 60.14 O ATOM 0 H TYR A 27 17.812 -1.631 -13.588 1.00 73.34 H new ATOM 0 HA TYR A 27 16.302 -3.231 -13.283 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.874 -4.674 -12.858 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.450 -5.475 -12.223 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.599 -3.337 -15.278 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.240 -7.294 -13.739 1.00 12.34 H new ATOM 0 HE1 TYR A 27 17.056 -4.160 -17.526 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.703 -8.121 -15.988 1.00 42.54 H new ATOM 0 HH TYR A 27 16.398 -7.620 -18.118 1.00 60.14 H new ATOM 402 N TYR A 28 16.176 -2.213 -10.766 1.00 44.13 N ATOM 403 CA TYR A 28 15.694 -2.051 -9.398 1.00 64.20 C ATOM 404 C TYR A 28 14.733 -0.871 -9.296 1.00 63.44 C ATOM 405 O TYR A 28 14.861 0.115 -10.022 1.00 14.52 O ATOM 406 CB TYR A 28 16.870 -1.849 -8.442 1.00 20.12 C ATOM 407 CG TYR A 28 17.279 -0.403 -8.280 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.640 0.365 -9.381 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.301 0.198 -7.028 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.015 1.687 -9.238 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.673 1.519 -6.875 1.00 35.23 C ATOM 412 CZ TYR A 28 18.029 2.260 -7.983 1.00 55.23 C ATOM 413 OH TYR A 28 18.400 3.577 -7.836 1.00 44.20 O ATOM 0 H TYR A 28 16.071 -1.385 -11.352 1.00 44.13 H new ATOM 0 HA TYR A 28 15.158 -2.958 -9.118 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.607 -2.255 -7.465 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.724 -2.421 -8.805 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.627 -0.079 -10.365 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.022 -0.378 -6.158 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.296 2.269 -10.104 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.685 1.970 -5.894 1.00 35.23 H new ATOM 0 HH TYR A 28 18.355 3.826 -6.889 1.00 44.20 H new ATOM 423 N CYS A 29 13.769 -0.978 -8.388 1.00 4.53 N ATOM 424 CA CYS A 29 12.785 0.078 -8.187 1.00 34.50 C ATOM 425 C CYS A 29 13.433 1.318 -7.578 1.00 63.11 C ATOM 426 O CYS A 29 13.925 1.283 -6.450 1.00 31.01 O ATOM 427 CB CYS A 29 11.653 -0.416 -7.283 1.00 62.03 C ATOM 428 SG CYS A 29 10.768 -1.872 -7.927 1.00 2.52 S ATOM 0 H CYS A 29 13.648 -1.787 -7.779 1.00 4.53 H new ATOM 0 HA CYS A 29 12.373 0.346 -9.160 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.065 -0.658 -6.303 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.939 0.395 -7.137 1.00 62.03 H new ATOM 433 N ALA A 30 13.430 2.412 -8.332 1.00 72.35 N ATOM 434 CA ALA A 30 14.015 3.663 -7.866 1.00 12.11 C ATOM 435 C ALA A 30 12.946 4.590 -7.296 1.00 32.10 C ATOM 436 O ALA A 30 12.221 5.249 -8.042 1.00 51.21 O ATOM 437 CB ALA A 30 14.763 4.350 -8.999 1.00 11.34 C ATOM 0 H ALA A 30 13.029 2.457 -9.269 1.00 72.35 H new ATOM 0 HA ALA A 30 14.720 3.431 -7.068 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.195 5.283 -8.637 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.559 3.697 -9.358 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.072 4.563 -9.815 1.00 11.34 H new ATOM 443 N TRP A 31 12.855 4.635 -5.973 1.00 42.21 N ATOM 444 CA TRP A 31 11.873 5.482 -5.303 1.00 13.52 C ATOM 445 C TRP A 31 12.170 6.958 -5.548 1.00 54.02 C ATOM 446 O TRP A 31 13.153 7.496 -5.039 1.00 54.21 O ATOM 447 CB TRP A 31 11.861 5.194 -3.801 1.00 3.31 C ATOM 448 CG TRP A 31 10.822 5.976 -3.055 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.855 7.309 -2.759 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.599 5.473 -2.508 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.726 7.664 -2.062 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.939 6.555 -1.896 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.995 4.212 -2.478 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.708 6.414 -1.261 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.774 4.073 -1.848 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.140 5.169 -1.247 1.00 42.20 C ATOM 0 H TRP A 31 13.448 4.096 -5.342 1.00 42.21 H new ATOM 0 HA TRP A 31 10.891 5.255 -5.717 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.687 4.130 -3.644 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.843 5.421 -3.387 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.652 7.985 -3.033 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.509 8.601 -1.723 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.475 3.362 -2.939 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.219 7.257 -0.796 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.300 3.103 -1.818 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.185 5.028 -0.763 1.00 42.20 H new ATOM 467 N ASP A 32 11.315 7.607 -6.331 1.00 74.03 N ATOM 468 CA ASP A 32 11.485 9.021 -6.642 1.00 75.23 C ATOM 469 C ASP A 32 10.134 9.697 -6.855 1.00 71.44 C ATOM 470 O ASP A 32 9.813 10.686 -6.196 1.00 22.11 O ATOM 471 CB ASP A 32 12.356 9.189 -7.888 1.00 3.31 C ATOM 472 CG ASP A 32 12.857 10.611 -8.056 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.552 11.455 -7.187 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.553 10.879 -9.057 1.00 24.24 O1- ATOM 0 H ASP A 32 10.497 7.176 -6.762 1.00 74.03 H new ATOM 0 HA ASP A 32 11.979 9.498 -5.795 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.208 8.512 -7.827 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.783 8.902 -8.770 1.00 3.31 H new ATOM 479 N GLY A 33 9.347 9.158 -7.780 1.00 33.45 N ATOM 480 CA GLY A 33 8.041 9.722 -8.065 1.00 61.24 C ATOM 481 C GLY A 33 8.065 10.674 -9.245 1.00 25.24 C ATOM 482 O GLY A 33 7.039 10.909 -9.883 1.00 71.11 O ATOM 0 H GLY A 33 9.591 8.340 -8.338 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.337 8.915 -8.267 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.676 10.250 -7.184 1.00 61.24 H new ATOM 486 N THR A 34 9.240 11.224 -9.536 1.00 63.52 N ATOM 487 CA THR A 34 9.393 12.157 -10.644 1.00 13.13 C ATOM 488 C THR A 34 10.502 11.710 -11.590 1.00 62.52 C ATOM 489 O THR A 34 11.418 10.990 -11.191 1.00 61.05 O ATOM 490 CB THR A 34 9.703 13.579 -10.144 1.00 40.20 C ATOM 491 OG1 THR A 34 11.046 13.643 -9.653 1.00 44.04 O ATOM 492 CG2 THR A 34 8.735 13.988 -9.042 1.00 75.33 C ATOM 0 H THR A 34 10.099 11.039 -9.019 1.00 63.52 H new ATOM 0 HA THR A 34 8.444 12.168 -11.180 1.00 13.13 H new ATOM 0 HB THR A 34 9.589 14.268 -10.981 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.236 14.551 -9.338 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.973 14.997 -8.704 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.715 13.966 -9.427 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.822 13.295 -8.205 1.00 75.33 H new ATOM 500 N PHE A 35 10.414 12.141 -12.844 1.00 24.34 N ATOM 501 CA PHE A 35 11.411 11.785 -13.847 1.00 43.45 C ATOM 502 C PHE A 35 11.533 12.878 -14.904 1.00 21.20 C ATOM 503 O PHE A 35 10.532 13.419 -15.370 1.00 3.31 O ATOM 504 CB PHE A 35 11.046 10.456 -14.510 1.00 21.53 C ATOM 505 CG PHE A 35 11.571 9.255 -13.779 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.928 9.114 -13.535 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.709 8.265 -13.334 1.00 4.44 C ATOM 508 CE1 PHE A 35 13.415 8.010 -12.861 1.00 11.21 C ATOM 509 CE2 PHE A 35 11.190 7.159 -12.660 1.00 53.12 C ATOM 510 CZ PHE A 35 12.545 7.031 -12.423 1.00 30.32 C ATOM 0 H PHE A 35 9.662 12.737 -13.190 1.00 24.34 H new ATOM 0 HA PHE A 35 12.373 11.680 -13.346 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.961 10.381 -14.582 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.434 10.449 -15.529 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.613 9.876 -13.876 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.649 8.359 -13.516 1.00 4.44 H new ATOM 0 HE1 PHE A 35 14.475 7.913 -12.677 1.00 11.21 H new ATOM 0 HE2 PHE A 35 10.507 6.395 -12.319 1.00 53.12 H new ATOM 0 HZ PHE A 35 12.923 6.167 -11.896 1.00 30.32 H new TER 520 PHE A 35