USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=11 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 Set 1.1: A 18 LYS NZ :NH3+ -109:sc= 0.156 (180deg=0) USER MOD Set 1.2: A 19 HIS : no HE2:sc= -0.81 X(o=-0.65,f=-0.48) USER MOD Single : A 1 SER N :NH3+ 155:sc= 0.0768 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0648 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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 0.969 0.186 -0.428 1.00 74.33 N ATOM 2 CA SER A 1 2.043 0.061 -1.407 1.00 21.34 C ATOM 3 C SER A 1 1.994 -1.298 -2.098 1.00 71.34 C ATOM 4 O SER A 1 2.244 -2.331 -1.477 1.00 70.12 O ATOM 5 CB SER A 1 3.402 0.254 -0.733 1.00 22.10 C ATOM 6 OG SER A 1 3.394 1.390 0.116 1.00 13.30 O ATOM 0 H1 SER A 1 1.242 0.877 0.300 1.00 74.33 H new ATOM 0 H2 SER A 1 0.102 0.508 -0.903 1.00 74.33 H new ATOM 0 H3 SER A 1 0.797 -0.738 0.018 1.00 74.33 H new ATOM 0 HA SER A 1 1.906 0.837 -2.160 1.00 21.34 H new ATOM 0 HB2 SER A 1 3.654 -0.635 -0.154 1.00 22.10 H new ATOM 0 HB3 SER A 1 4.175 0.369 -1.493 1.00 22.10 H new ATOM 0 HG SER A 1 4.274 1.491 0.536 1.00 13.30 H new ATOM 12 N GLU A 2 1.669 -1.289 -3.387 1.00 3.21 N ATOM 13 CA GLU A 2 1.585 -2.521 -4.162 1.00 22.02 C ATOM 14 C GLU A 2 2.821 -2.696 -5.040 1.00 22.14 C ATOM 15 O GLU A 2 2.793 -3.421 -6.034 1.00 43.34 O ATOM 16 CB GLU A 2 0.326 -2.519 -5.031 1.00 41.25 C ATOM 17 CG GLU A 2 -0.950 -2.246 -4.252 1.00 33.42 C ATOM 18 CD GLU A 2 -1.984 -3.343 -4.424 1.00 20.34 C ATOM 19 OE1 GLU A 2 -3.112 -3.030 -4.858 1.00 20.24 O ATOM 20 OE2 GLU A 2 -1.664 -4.513 -4.125 1.00 22.03 O1- ATOM 0 H GLU A 2 1.460 -0.443 -3.916 1.00 3.21 H new ATOM 0 HA GLU A 2 1.534 -3.356 -3.464 1.00 22.02 H new ATOM 0 HB2 GLU A 2 0.434 -1.765 -5.811 1.00 41.25 H new ATOM 0 HB3 GLU A 2 0.238 -3.484 -5.530 1.00 41.25 H new ATOM 0 HG2 GLU A 2 -0.710 -2.141 -3.194 1.00 33.42 H new ATOM 0 HG3 GLU A 2 -1.375 -1.297 -4.579 1.00 33.42 H new ATOM 27 N CYS A 3 3.906 -2.027 -4.664 1.00 72.21 N ATOM 28 CA CYS A 3 5.152 -2.106 -5.415 1.00 23.32 C ATOM 29 C CYS A 3 6.309 -2.521 -4.510 1.00 52.45 C ATOM 30 O CYS A 3 6.197 -2.477 -3.284 1.00 31.55 O ATOM 31 CB CYS A 3 5.463 -0.760 -6.072 1.00 3.33 C ATOM 32 SG CYS A 3 5.162 0.679 -4.997 1.00 44.42 S ATOM 0 H CYS A 3 3.947 -1.424 -3.843 1.00 72.21 H new ATOM 0 HA CYS A 3 5.031 -2.862 -6.190 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.507 -0.754 -6.386 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.858 -0.659 -6.973 1.00 3.33 H new ATOM 37 N ARG A 4 7.417 -2.923 -5.121 1.00 40.53 N ATOM 38 CA ARG A 4 8.594 -3.347 -4.371 1.00 34.14 C ATOM 39 C ARG A 4 9.402 -2.142 -3.900 1.00 32.42 C ATOM 40 O ARG A 4 9.589 -1.178 -4.645 1.00 71.00 O ATOM 41 CB ARG A 4 9.470 -4.260 -5.228 1.00 55.34 C ATOM 42 CG ARG A 4 8.685 -5.298 -6.014 1.00 2.03 C ATOM 43 CD ARG A 4 9.582 -6.070 -6.968 1.00 4.40 C ATOM 44 NE ARG A 4 10.239 -7.196 -6.312 1.00 40.22 N ATOM 45 CZ ARG A 4 10.733 -8.242 -6.964 1.00 0.30 C ATOM 46 NH1 ARG A 4 10.643 -8.306 -8.286 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 11.317 -9.229 -6.296 1.00 72.40 N ATOM 0 H ARG A 4 7.526 -2.964 -6.134 1.00 40.53 H new ATOM 0 HA ARG A 4 8.255 -3.900 -3.495 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.045 -3.649 -5.924 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.187 -4.770 -4.584 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.204 -5.991 -5.324 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.891 -4.806 -6.577 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.990 -6.435 -7.807 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.337 -5.399 -7.379 1.00 4.40 H new ATOM 0 HE ARG A 4 10.323 -7.179 -5.296 1.00 40.22 H new ATOM 0 HH11 ARG A 4 10.194 -7.551 -8.804 1.00 63.31 H new ATOM 0 HH12 ARG A 4 11.023 -9.110 -8.785 1.00 63.31 H new ATOM 0 HH21 ARG A 4 11.387 -9.185 -5.279 1.00 72.40 H new ATOM 0 HH22 ARG A 4 11.696 -10.031 -6.799 1.00 72.40 H new ATOM 61 N TYR A 5 9.878 -2.202 -2.661 1.00 12.35 N ATOM 62 CA TYR A 5 10.664 -1.114 -2.092 1.00 0.42 C ATOM 63 C TYR A 5 12.011 -0.988 -2.796 1.00 21.55 C ATOM 64 O TYR A 5 12.387 -1.841 -3.601 1.00 40.25 O ATOM 65 CB TYR A 5 10.878 -1.342 -0.594 1.00 44.45 C ATOM 66 CG TYR A 5 9.933 -0.549 0.281 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.011 -1.189 1.099 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.964 0.840 0.289 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.145 -0.469 1.899 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.102 1.568 1.087 1.00 50.21 C ATOM 71 CZ TYR A 5 8.195 0.909 1.889 1.00 45.44 C ATOM 72 OH TYR A 5 7.335 1.631 2.685 1.00 23.13 O ATOM 0 H TYR A 5 9.733 -2.992 -2.032 1.00 12.35 H new ATOM 0 HA TYR A 5 10.111 -0.186 -2.237 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.758 -2.403 -0.376 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.904 -1.078 -0.338 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.970 -2.268 1.110 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.673 1.359 -0.339 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.433 -0.982 2.528 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.139 2.647 1.082 1.00 50.21 H new ATOM 0 HH TYR A 5 7.501 2.589 2.561 1.00 23.13 H new ATOM 82 N LEU A 6 12.734 0.083 -2.487 1.00 32.24 N ATOM 83 CA LEU A 6 14.041 0.323 -3.089 1.00 72.41 C ATOM 84 C LEU A 6 14.859 -0.963 -3.146 1.00 64.43 C ATOM 85 O LEU A 6 14.950 -1.699 -2.162 1.00 61.20 O ATOM 86 CB LEU A 6 14.802 1.389 -2.297 1.00 2.51 C ATOM 87 CG LEU A 6 15.893 2.139 -3.060 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.313 3.359 -3.759 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.018 2.547 -2.118 1.00 52.12 C ATOM 0 H LEU A 6 12.437 0.799 -1.823 1.00 32.24 H new ATOM 0 HA LEU A 6 13.884 0.678 -4.108 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.083 2.117 -1.922 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.256 0.913 -1.428 1.00 2.51 H new ATOM 0 HG LEU A 6 16.304 1.472 -3.818 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.105 3.881 -4.297 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.543 3.043 -4.463 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.875 4.029 -3.019 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.786 3.080 -2.678 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.622 3.197 -1.338 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.452 1.657 -1.663 1.00 52.12 H new ATOM 101 N PHE A 7 15.455 -1.229 -4.303 1.00 41.05 N ATOM 102 CA PHE A 7 16.267 -2.426 -4.490 1.00 52.12 C ATOM 103 C PHE A 7 15.439 -3.686 -4.255 1.00 40.21 C ATOM 104 O PHE A 7 15.831 -4.567 -3.490 1.00 5.32 O ATOM 105 CB PHE A 7 17.466 -2.407 -3.539 1.00 60.43 C ATOM 106 CG PHE A 7 18.598 -1.543 -4.021 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.707 -0.227 -3.605 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.550 -2.049 -4.890 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.747 0.570 -4.045 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.593 -1.257 -5.334 1.00 13.15 C ATOM 111 CZ PHE A 7 20.691 0.055 -4.912 1.00 61.30 C ATOM 0 H PHE A 7 15.391 -0.631 -5.127 1.00 41.05 H new ATOM 0 HA PHE A 7 16.627 -2.434 -5.519 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.139 -2.052 -2.561 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.829 -3.426 -3.404 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.971 0.182 -2.929 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.477 -3.073 -5.225 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.821 1.594 -3.711 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.330 -1.664 -6.010 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.503 0.676 -5.259 1.00 61.30 H new ATOM 121 N GLY A 8 14.289 -3.764 -4.919 1.00 5.35 N ATOM 122 CA GLY A 8 13.423 -4.919 -4.768 1.00 71.54 C ATOM 123 C GLY A 8 13.730 -6.009 -5.776 1.00 51.24 C ATOM 124 O GLY A 8 13.098 -7.064 -5.772 1.00 35.43 O ATOM 0 H GLY A 8 13.942 -3.049 -5.558 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.530 -5.320 -3.760 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.384 -4.608 -4.879 1.00 71.54 H new ATOM 128 N GLY A 9 14.704 -5.752 -6.645 1.00 52.05 N ATOM 129 CA GLY A 9 15.075 -6.728 -7.652 1.00 44.25 C ATOM 130 C GLY A 9 14.035 -6.858 -8.746 1.00 50.22 C ATOM 131 O GLY A 9 13.604 -7.963 -9.077 1.00 4.32 O ATOM 0 H GLY A 9 15.242 -4.886 -6.669 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.030 -6.443 -8.095 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.221 -7.698 -7.177 1.00 44.25 H new ATOM 135 N CYS A 10 13.627 -5.725 -9.309 1.00 42.55 N ATOM 136 CA CYS A 10 12.627 -5.714 -10.370 1.00 13.14 C ATOM 137 C CYS A 10 13.279 -5.940 -11.732 1.00 3.32 C ATOM 138 O CYS A 10 14.499 -6.072 -11.836 1.00 4.52 O ATOM 139 CB CYS A 10 11.867 -4.387 -10.371 1.00 72.22 C ATOM 140 SG CYS A 10 12.851 -2.966 -10.945 1.00 32.34 S ATOM 0 H CYS A 10 13.974 -4.802 -9.048 1.00 42.55 H new ATOM 0 HA CYS A 10 11.925 -6.526 -10.182 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.987 -4.486 -11.006 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.511 -4.184 -9.361 1.00 72.22 H new ATOM 145 N LYS A 11 12.457 -5.983 -12.775 1.00 62.05 N ATOM 146 CA LYS A 11 12.950 -6.191 -14.132 1.00 32.33 C ATOM 147 C LYS A 11 12.386 -5.141 -15.083 1.00 12.44 C ATOM 148 O LYS A 11 13.074 -4.679 -15.994 1.00 12.21 O ATOM 149 CB LYS A 11 12.579 -7.593 -14.622 1.00 32.25 C ATOM 150 CG LYS A 11 13.034 -8.703 -13.692 1.00 34.31 C ATOM 151 CD LYS A 11 14.543 -8.880 -13.729 1.00 51.32 C ATOM 152 CE LYS A 11 14.986 -10.068 -12.890 1.00 2.34 C ATOM 153 NZ LYS A 11 14.766 -11.360 -13.598 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.445 -5.876 -12.707 1.00 62.05 H new ATOM 0 HA LYS A 11 14.036 -6.094 -14.117 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.497 -7.652 -14.742 1.00 32.25 H new ATOM 0 HB3 LYS A 11 13.018 -7.753 -15.607 1.00 32.25 H new ATOM 0 HG2 LYS A 11 12.718 -8.477 -12.673 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.550 -9.638 -13.976 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.869 -9.020 -14.760 1.00 51.32 H new ATOM 0 HD3 LYS A 11 15.026 -7.974 -13.362 1.00 51.32 H new ATOM 0 HE2 LYS A 11 16.043 -9.964 -12.643 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.438 -10.072 -11.948 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 15.081 -12.145 -12.993 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 13.754 -11.471 -13.811 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 15.309 -11.367 -14.485 1.00 12.24 H new ATOM 167 N THR A 12 11.129 -4.767 -14.866 1.00 33.34 N ATOM 168 CA THR A 12 10.472 -3.772 -15.703 1.00 74.44 C ATOM 169 C THR A 12 9.732 -2.743 -14.856 1.00 61.32 C ATOM 170 O THR A 12 9.474 -2.966 -13.673 1.00 33.41 O ATOM 171 CB THR A 12 9.477 -4.427 -16.680 1.00 12.12 C ATOM 172 OG1 THR A 12 8.726 -5.442 -16.005 1.00 74.21 O ATOM 173 CG2 THR A 12 10.207 -5.034 -17.869 1.00 74.35 C ATOM 0 H THR A 12 10.545 -5.139 -14.117 1.00 33.34 H new ATOM 0 HA THR A 12 11.255 -3.273 -16.274 1.00 74.44 H new ATOM 0 HB THR A 12 8.799 -3.656 -17.046 1.00 12.12 H new ATOM 0 HG1 THR A 12 8.094 -5.853 -16.632 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.484 -5.491 -18.545 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.755 -4.253 -18.397 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.906 -5.793 -17.518 1.00 74.35 H new ATOM 181 N THR A 13 9.391 -1.613 -15.470 1.00 12.45 N ATOM 182 CA THR A 13 8.680 -0.549 -14.772 1.00 60.12 C ATOM 183 C THR A 13 7.357 -1.051 -14.206 1.00 14.34 C ATOM 184 O THR A 13 6.913 -0.601 -13.149 1.00 4.41 O ATOM 185 CB THR A 13 8.407 0.648 -15.703 1.00 4.15 C ATOM 186 OG1 THR A 13 9.578 0.950 -16.469 1.00 13.34 O ATOM 187 CG2 THR A 13 7.989 1.871 -14.902 1.00 74.33 C ATOM 0 H THR A 13 9.596 -1.412 -16.449 1.00 12.45 H new ATOM 0 HA THR A 13 9.322 -0.224 -13.953 1.00 60.12 H new ATOM 0 HB THR A 13 7.593 0.379 -16.376 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.396 1.711 -17.059 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.802 2.703 -15.580 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.081 1.647 -14.343 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.785 2.141 -14.208 1.00 74.33 H new ATOM 195 N ALA A 14 6.731 -1.985 -14.914 1.00 74.14 N ATOM 196 CA ALA A 14 5.460 -2.550 -14.481 1.00 31.12 C ATOM 197 C ALA A 14 5.607 -3.270 -13.145 1.00 2.23 C ATOM 198 O ALA A 14 4.643 -3.399 -12.389 1.00 20.44 O ATOM 199 CB ALA A 14 4.916 -3.499 -15.538 1.00 54.25 C ATOM 0 H ALA A 14 7.084 -2.367 -15.791 1.00 74.14 H new ATOM 0 HA ALA A 14 4.753 -1.731 -14.347 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.966 -3.913 -15.201 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.764 -2.956 -16.471 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.628 -4.308 -15.701 1.00 54.25 H new ATOM 205 N ASP A 15 6.817 -3.739 -12.860 1.00 51.31 N ATOM 206 CA ASP A 15 7.089 -4.446 -11.614 1.00 42.14 C ATOM 207 C ASP A 15 6.955 -3.511 -10.417 1.00 72.54 C ATOM 208 O ASP A 15 6.627 -3.943 -9.312 1.00 75.32 O ATOM 209 CB ASP A 15 8.491 -5.055 -11.646 1.00 54.21 C ATOM 210 CG ASP A 15 8.646 -6.098 -12.736 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.732 -6.707 -12.824 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.680 -6.304 -13.501 1.00 3.21 O1- ATOM 0 H ASP A 15 7.625 -3.642 -13.475 1.00 51.31 H new ATOM 0 HA ASP A 15 6.355 -5.245 -11.511 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.224 -4.263 -11.798 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.709 -5.509 -10.679 1.00 54.21 H new ATOM 217 N CYS A 16 7.211 -2.226 -10.645 1.00 35.42 N ATOM 218 CA CYS A 16 7.121 -1.229 -9.586 1.00 2.32 C ATOM 219 C CYS A 16 5.965 -0.265 -9.843 1.00 74.44 C ATOM 220 O CYS A 16 5.333 -0.305 -10.899 1.00 24.54 O ATOM 221 CB CYS A 16 8.434 -0.450 -9.475 1.00 62.30 C ATOM 222 SG CYS A 16 9.925 -1.474 -9.694 1.00 35.11 S ATOM 0 H CYS A 16 7.482 -1.852 -11.554 1.00 35.42 H new ATOM 0 HA CYS A 16 6.935 -1.750 -8.647 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.438 0.343 -10.222 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.477 0.032 -8.498 1.00 62.30 H new ATOM 227 N CYS A 17 5.697 0.600 -8.871 1.00 13.54 N ATOM 228 CA CYS A 17 4.618 1.574 -8.991 1.00 70.01 C ATOM 229 C CYS A 17 5.142 2.902 -9.530 1.00 72.34 C ATOM 230 O CYS A 17 6.350 3.093 -9.677 1.00 23.21 O ATOM 231 CB CYS A 17 3.947 1.791 -7.634 1.00 42.31 C ATOM 232 SG CYS A 17 5.088 2.315 -6.315 1.00 12.11 S ATOM 0 H CYS A 17 6.212 0.647 -7.992 1.00 13.54 H new ATOM 0 HA CYS A 17 3.883 1.181 -9.694 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.165 2.543 -7.743 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.458 0.865 -7.330 1.00 42.31 H new ATOM 237 N LYS A 18 4.226 3.818 -9.823 1.00 24.14 N ATOM 238 CA LYS A 18 4.593 5.129 -10.344 1.00 34.03 C ATOM 239 C LYS A 18 5.656 5.784 -9.469 1.00 73.31 C ATOM 240 O LYS A 18 6.616 6.370 -9.972 1.00 12.41 O ATOM 241 CB LYS A 18 3.360 6.030 -10.430 1.00 30.01 C ATOM 242 CG LYS A 18 2.604 6.154 -9.118 1.00 32.43 C ATOM 243 CD LYS A 18 1.196 6.683 -9.333 1.00 21.22 C ATOM 244 CE LYS A 18 0.558 7.118 -8.023 1.00 4.12 C ATOM 245 NZ LYS A 18 0.931 8.514 -7.661 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.222 3.676 -9.708 1.00 24.14 H new ATOM 0 HA LYS A 18 5.005 4.993 -11.344 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.668 7.023 -10.757 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.686 5.638 -11.192 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.557 5.180 -8.631 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.145 6.821 -8.447 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.225 7.527 -10.023 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.583 5.911 -9.799 1.00 21.22 H new ATOM 0 HE2 LYS A 18 -0.526 7.041 -8.104 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.867 6.441 -7.226 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 1.579 8.500 -6.847 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 1.401 8.969 -8.470 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 0.074 9.049 -7.413 1.00 52.51 H new ATOM 259 N HIS A 19 5.478 5.682 -8.155 1.00 24.55 N ATOM 260 CA HIS A 19 6.423 6.264 -7.208 1.00 30.43 C ATOM 261 C HIS A 19 7.845 5.796 -7.503 1.00 24.03 C ATOM 262 O HIS A 19 8.810 6.526 -7.274 1.00 24.22 O ATOM 263 CB HIS A 19 6.037 5.893 -5.776 1.00 23.21 C ATOM 264 CG HIS A 19 4.641 6.291 -5.409 1.00 60.12 C ATOM 265 ND1 HIS A 19 3.963 5.753 -4.335 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.796 7.181 -5.979 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.760 6.295 -4.262 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.634 7.165 -5.248 1.00 51.34 N ATOM 0 H HIS A 19 4.689 5.202 -7.722 1.00 24.55 H new ATOM 0 HA HIS A 19 6.387 7.348 -7.316 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.145 4.816 -5.647 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.735 6.368 -5.086 1.00 23.21 H new ATOM 0 HD1 HIS A 19 4.332 5.048 -3.697 1.00 2.41 H new ATOM 0 HD2 HIS A 19 3.998 7.790 -6.847 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.008 6.066 -3.522 1.00 25.42 H new ATOM 276 N LEU A 20 7.966 4.574 -8.011 1.00 31.24 N ATOM 277 CA LEU A 20 9.271 4.008 -8.336 1.00 22.12 C ATOM 278 C LEU A 20 9.491 3.979 -9.845 1.00 64.53 C ATOM 279 O LEU A 20 8.564 4.206 -10.623 1.00 3.21 O ATOM 280 CB LEU A 20 9.393 2.595 -7.765 1.00 62.02 C ATOM 281 CG LEU A 20 9.023 2.433 -6.290 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.402 1.068 -6.041 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.247 2.634 -5.408 1.00 14.21 C ATOM 0 H LEU A 20 7.178 3.957 -8.206 1.00 31.24 H new ATOM 0 HA LEU A 20 10.036 4.642 -7.887 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.759 1.931 -8.353 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.421 2.257 -7.900 1.00 62.02 H new ATOM 0 HG LEU A 20 8.287 3.195 -6.035 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.146 0.972 -4.986 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.500 0.963 -6.645 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.114 0.289 -6.314 1.00 54.11 H new ATOM 0 HD21 LEU A 20 9.965 2.515 -4.362 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.006 1.895 -5.665 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.648 3.636 -5.564 1.00 14.21 H new ATOM 295 N GLY A 21 10.724 3.696 -10.254 1.00 44.12 N ATOM 296 CA GLY A 21 11.043 3.640 -11.668 1.00 63.11 C ATOM 297 C GLY A 21 12.046 2.551 -11.994 1.00 44.30 C ATOM 298 O GLY A 21 13.252 2.798 -12.029 1.00 41.21 O ATOM 0 H GLY A 21 11.508 3.504 -9.630 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.129 3.470 -12.237 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.441 4.604 -11.986 1.00 63.11 H new ATOM 302 N CYS A 22 11.549 1.343 -12.232 1.00 14.24 N ATOM 303 CA CYS A 22 12.409 0.210 -12.554 1.00 43.20 C ATOM 304 C CYS A 22 13.389 0.571 -13.667 1.00 1.04 C ATOM 305 O CYS A 22 12.985 0.875 -14.790 1.00 35.31 O ATOM 306 CB CYS A 22 11.566 -0.995 -12.975 1.00 21.13 C ATOM 307 SG CYS A 22 12.437 -2.590 -12.854 1.00 22.12 S ATOM 0 H CYS A 22 10.553 1.122 -12.208 1.00 14.24 H new ATOM 0 HA CYS A 22 12.978 -0.047 -11.660 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.671 -1.034 -12.354 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.234 -0.851 -14.003 1.00 21.13 H new ATOM 312 N ARG A 23 14.679 0.535 -13.346 1.00 62.52 N ATOM 313 CA ARG A 23 15.717 0.860 -14.317 1.00 60.32 C ATOM 314 C ARG A 23 16.051 -0.353 -15.180 1.00 33.44 C ATOM 315 O ARG A 23 16.022 -1.491 -14.711 1.00 1.02 O ATOM 316 CB ARG A 23 16.976 1.355 -13.604 1.00 32.15 C ATOM 317 CG ARG A 23 16.955 2.843 -13.297 1.00 4.34 C ATOM 318 CD ARG A 23 18.324 3.340 -12.855 1.00 32.31 C ATOM 319 NE ARG A 23 19.105 3.856 -13.976 1.00 33.20 N ATOM 320 CZ ARG A 23 20.131 4.688 -13.835 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.498 5.095 -12.628 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.793 5.114 -14.904 1.00 61.52 N ATOM 0 H ARG A 23 15.030 0.284 -12.422 1.00 62.52 H new ATOM 0 HA ARG A 23 15.340 1.652 -14.964 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.097 0.802 -12.673 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.845 1.132 -14.223 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.635 3.394 -14.181 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.224 3.044 -12.514 1.00 4.34 H new ATOM 0 HD2 ARG A 23 18.202 4.123 -12.107 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.869 2.526 -12.377 1.00 32.31 H new ATOM 0 HE ARG A 23 18.849 3.562 -14.918 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.992 4.769 -11.804 1.00 55.32 H new ATOM 0 HH12 ARG A 23 21.286 5.734 -12.523 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.514 4.803 -15.834 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.581 5.753 -14.795 1.00 61.52 H new ATOM 336 N THR A 24 16.371 -0.103 -16.447 1.00 72.10 N ATOM 337 CA THR A 24 16.710 -1.173 -17.375 1.00 2.31 C ATOM 338 C THR A 24 18.172 -1.583 -17.234 1.00 22.43 C ATOM 339 O THR A 24 18.549 -2.703 -17.578 1.00 74.32 O ATOM 340 CB THR A 24 16.445 -0.757 -18.834 1.00 23.21 C ATOM 341 OG1 THR A 24 17.284 0.349 -19.188 1.00 73.23 O ATOM 342 CG2 THR A 24 14.985 -0.377 -19.032 1.00 15.22 C ATOM 0 H THR A 24 16.402 0.832 -16.853 1.00 72.10 H new ATOM 0 HA THR A 24 16.072 -2.021 -17.124 1.00 2.31 H new ATOM 0 HB THR A 24 16.673 -1.606 -19.478 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.111 0.607 -20.118 1.00 73.23 H new ATOM 0 HG21 THR A 24 14.822 -0.087 -20.070 1.00 15.22 H new ATOM 0 HG22 THR A 24 14.351 -1.230 -18.790 1.00 15.22 H new ATOM 0 HG23 THR A 24 14.735 0.458 -18.378 1.00 15.22 H new ATOM 350 N ASP A 25 18.989 -0.669 -16.723 1.00 33.45 N ATOM 351 CA ASP A 25 20.411 -0.935 -16.534 1.00 42.45 C ATOM 352 C ASP A 25 20.690 -1.411 -15.111 1.00 55.24 C ATOM 353 O ASP A 25 21.533 -2.281 -14.890 1.00 14.42 O ATOM 354 CB ASP A 25 21.232 0.320 -16.835 1.00 32.54 C ATOM 355 CG ASP A 25 22.657 -0.003 -17.236 1.00 51.25 C ATOM 356 OD1 ASP A 25 22.842 -0.810 -18.170 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.589 0.551 -16.615 1.00 51.32 O1- ATOM 0 H ASP A 25 18.692 0.262 -16.432 1.00 33.45 H new ATOM 0 HA ASP A 25 20.703 -1.725 -17.227 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.751 0.882 -17.636 1.00 32.54 H new ATOM 0 HB3 ASP A 25 21.242 0.964 -15.955 1.00 32.54 H new ATOM 362 N LEU A 26 19.977 -0.834 -14.150 1.00 23.44 N ATOM 363 CA LEU A 26 20.147 -1.199 -12.747 1.00 4.31 C ATOM 364 C LEU A 26 19.216 -2.344 -12.365 1.00 43.31 C ATOM 365 O LEU A 26 19.569 -3.201 -11.555 1.00 43.41 O ATOM 366 CB LEU A 26 19.881 0.012 -11.850 1.00 25.33 C ATOM 367 CG LEU A 26 21.008 1.041 -11.760 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.293 0.386 -11.275 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.226 1.712 -13.108 1.00 12.42 C ATOM 0 H LEU A 26 19.276 -0.112 -14.316 1.00 23.44 H new ATOM 0 HA LEU A 26 21.176 -1.530 -12.605 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.984 0.516 -12.210 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.663 -0.347 -10.844 1.00 25.33 H new ATOM 0 HG LEU A 26 20.719 1.805 -11.038 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.084 1.134 -11.217 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.131 -0.047 -10.288 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.587 -0.399 -11.972 1.00 21.23 H new ATOM 0 HD21 LEU A 26 22.032 2.441 -13.025 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.492 0.959 -13.850 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.310 2.217 -13.416 1.00 12.42 H new ATOM 381 N TYR A 27 18.025 -2.355 -12.955 1.00 73.34 N ATOM 382 CA TYR A 27 17.043 -3.395 -12.677 1.00 72.31 C ATOM 383 C TYR A 27 16.614 -3.361 -11.213 1.00 54.13 C ATOM 384 O TYR A 27 16.712 -4.360 -10.502 1.00 15.25 O ATOM 385 CB TYR A 27 17.616 -4.772 -13.020 1.00 1.11 C ATOM 386 CG TYR A 27 17.229 -5.262 -14.396 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.158 -4.386 -15.473 1.00 55.44 C ATOM 388 CD2 TYR A 27 16.935 -6.601 -14.621 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.805 -4.830 -16.733 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.583 -7.054 -15.878 1.00 42.54 C ATOM 391 CZ TYR A 27 16.519 -6.164 -16.930 1.00 63.21 C ATOM 392 OH TYR A 27 16.167 -6.611 -18.183 1.00 60.14 O ATOM 0 H TYR A 27 17.717 -1.654 -13.629 1.00 73.34 H new ATOM 0 HA TYR A 27 16.167 -3.208 -13.299 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.703 -4.732 -12.950 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.275 -5.493 -12.277 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.383 -3.340 -15.322 1.00 55.44 H new ATOM 0 HD2 TYR A 27 16.982 -7.300 -13.799 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.753 -4.136 -17.559 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.359 -8.099 -16.036 1.00 42.54 H new ATOM 0 HH TYR A 27 15.999 -7.576 -18.151 1.00 60.14 H new ATOM 402 N TYR A 28 16.136 -2.202 -10.772 1.00 44.13 N ATOM 403 CA TYR A 28 15.692 -2.035 -9.393 1.00 64.20 C ATOM 404 C TYR A 28 14.733 -0.855 -9.268 1.00 63.44 C ATOM 405 O TYR A 28 14.875 0.151 -9.964 1.00 14.52 O ATOM 406 CB TYR A 28 16.894 -1.829 -8.470 1.00 20.12 C ATOM 407 CG TYR A 28 17.304 -0.381 -8.323 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.684 0.368 -9.429 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.314 0.236 -7.079 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.061 1.691 -9.301 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.687 1.560 -6.941 1.00 35.23 C ATOM 412 CZ TYR A 28 18.060 2.283 -8.055 1.00 55.23 C ATOM 413 OH TYR A 28 18.435 3.600 -7.922 1.00 44.20 O ATOM 0 H TYR A 28 16.046 -1.366 -11.349 1.00 44.13 H new ATOM 0 HA TYR A 28 15.165 -2.941 -9.096 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.659 -2.233 -7.485 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.739 -2.400 -8.855 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.685 -0.092 -10.406 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.025 -0.328 -6.204 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.355 2.259 -10.172 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.686 2.026 -5.967 1.00 35.23 H new ATOM 0 HH TYR A 28 18.378 3.863 -6.980 1.00 44.20 H new ATOM 423 N CYS A 29 13.758 -0.985 -8.376 1.00 4.53 N ATOM 424 CA CYS A 29 12.773 0.069 -8.158 1.00 34.50 C ATOM 425 C CYS A 29 13.421 1.292 -7.517 1.00 63.11 C ATOM 426 O CYS A 29 13.907 1.230 -6.388 1.00 31.01 O ATOM 427 CB CYS A 29 11.635 -0.443 -7.273 1.00 62.03 C ATOM 428 SG CYS A 29 10.759 -1.890 -7.950 1.00 2.52 S ATOM 0 H CYS A 29 13.628 -1.811 -7.791 1.00 4.53 H new ATOM 0 HA CYS A 29 12.367 0.360 -9.127 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.039 -0.701 -6.294 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.918 0.363 -7.119 1.00 62.03 H new ATOM 433 N ALA A 30 13.423 2.404 -8.244 1.00 72.35 N ATOM 434 CA ALA A 30 14.007 3.643 -7.746 1.00 12.11 C ATOM 435 C ALA A 30 12.932 4.578 -7.204 1.00 32.10 C ATOM 436 O ALA A 30 12.234 5.245 -7.968 1.00 51.21 O ATOM 437 CB ALA A 30 14.803 4.331 -8.846 1.00 11.34 C ATOM 0 H ALA A 30 13.026 2.472 -9.181 1.00 72.35 H new ATOM 0 HA ALA A 30 14.681 3.394 -6.926 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.234 5.255 -8.460 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.602 3.671 -9.183 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.144 4.560 -9.683 1.00 11.34 H new ATOM 443 N TRP A 31 12.805 4.622 -5.882 1.00 42.21 N ATOM 444 CA TRP A 31 11.813 5.476 -5.238 1.00 13.52 C ATOM 445 C TRP A 31 12.125 6.949 -5.480 1.00 54.02 C ATOM 446 O TRP A 31 13.095 7.484 -4.942 1.00 54.21 O ATOM 447 CB TRP A 31 11.764 5.192 -3.737 1.00 3.31 C ATOM 448 CG TRP A 31 10.707 5.975 -3.019 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.733 7.308 -2.723 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.469 5.472 -2.504 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.586 7.665 -2.056 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.794 6.556 -1.909 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.864 4.213 -2.488 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.547 6.417 -1.306 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.627 4.075 -1.889 1.00 75.01 C ATOM 456 CH2 TRP A 31 6.978 5.172 -1.306 1.00 42.20 C ATOM 0 H TRP A 31 13.376 4.077 -5.236 1.00 42.21 H new ATOM 0 HA TRP A 31 10.839 5.254 -5.674 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.587 4.128 -3.581 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.736 5.420 -3.299 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.537 7.983 -2.976 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.361 8.603 -1.724 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.355 3.362 -2.936 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.047 7.261 -0.855 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.152 3.105 -1.870 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.010 5.032 -0.848 1.00 42.20 H new ATOM 467 N ASP A 32 11.297 7.599 -6.290 1.00 74.03 N ATOM 468 CA ASP A 32 11.484 9.012 -6.600 1.00 75.23 C ATOM 469 C ASP A 32 10.140 9.712 -6.774 1.00 71.44 C ATOM 470 O ASP A 32 9.853 10.701 -6.100 1.00 22.11 O ATOM 471 CB ASP A 32 12.324 9.170 -7.869 1.00 3.31 C ATOM 472 CG ASP A 32 12.827 10.588 -8.057 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.504 11.449 -7.212 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.546 10.836 -9.048 1.00 24.24 O1- ATOM 0 H ASP A 32 10.490 7.171 -6.744 1.00 74.03 H new ATOM 0 HA ASP A 32 12.010 9.476 -5.765 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.174 8.489 -7.826 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.728 8.881 -8.734 1.00 3.31 H new ATOM 479 N GLY A 33 9.321 9.194 -7.683 1.00 33.45 N ATOM 480 CA GLY A 33 8.017 9.783 -7.930 1.00 61.24 C ATOM 481 C GLY A 33 8.041 10.786 -9.066 1.00 25.24 C ATOM 482 O GLY A 33 7.011 11.060 -9.685 1.00 71.11 O ATOM 0 H GLY A 33 9.537 8.376 -8.254 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.303 8.993 -8.162 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.666 10.274 -7.023 1.00 61.24 H new ATOM 486 N THR A 34 9.219 11.337 -9.343 1.00 63.52 N ATOM 487 CA THR A 34 9.371 12.317 -10.412 1.00 13.13 C ATOM 488 C THR A 34 10.409 11.862 -11.432 1.00 62.52 C ATOM 489 O THR A 34 11.483 11.382 -11.068 1.00 61.05 O ATOM 490 CB THR A 34 9.783 13.694 -9.856 1.00 40.20 C ATOM 491 OG1 THR A 34 10.927 13.555 -9.005 1.00 44.04 O ATOM 492 CG2 THR A 34 8.640 14.327 -9.078 1.00 75.33 C ATOM 0 H THR A 34 10.081 11.121 -8.842 1.00 63.52 H new ATOM 0 HA THR A 34 8.401 12.406 -10.901 1.00 13.13 H new ATOM 0 HB THR A 34 10.032 14.342 -10.696 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.184 14.434 -8.656 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.954 15.298 -8.695 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.780 14.457 -9.735 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.365 13.680 -8.245 1.00 75.33 H new ATOM 500 N PHE A 35 10.081 12.016 -12.710 1.00 24.34 N ATOM 501 CA PHE A 35 10.985 11.621 -13.784 1.00 43.45 C ATOM 502 C PHE A 35 11.249 12.787 -14.731 1.00 21.20 C ATOM 503 O PHE A 35 11.231 12.626 -15.950 1.00 3.31 O ATOM 504 CB PHE A 35 10.401 10.440 -14.562 1.00 21.53 C ATOM 505 CG PHE A 35 10.259 9.191 -13.739 1.00 60.01 C ATOM 506 CD1 PHE A 35 11.147 8.138 -13.897 1.00 14.44 C ATOM 507 CD2 PHE A 35 9.240 9.071 -12.808 1.00 4.44 C ATOM 508 CE1 PHE A 35 11.018 6.987 -13.142 1.00 11.21 C ATOM 509 CE2 PHE A 35 9.108 7.922 -12.050 1.00 53.12 C ATOM 510 CZ PHE A 35 9.998 6.880 -12.216 1.00 30.32 C ATOM 0 H PHE A 35 9.196 12.411 -13.028 1.00 24.34 H new ATOM 0 HA PHE A 35 11.932 11.320 -13.335 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.423 10.721 -14.953 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.039 10.229 -15.420 1.00 21.53 H new ATOM 0 HD1 PHE A 35 11.948 8.218 -14.617 1.00 14.44 H new ATOM 0 HD2 PHE A 35 8.541 9.883 -12.673 1.00 4.44 H new ATOM 0 HE1 PHE A 35 11.714 6.172 -13.276 1.00 11.21 H new ATOM 0 HE2 PHE A 35 8.309 7.840 -11.328 1.00 53.12 H new ATOM 0 HZ PHE A 35 9.897 5.983 -11.623 1.00 30.32 H new TER 520 PHE A 35