USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 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 GLY N :NH3+ 179:sc= 0 (180deg=-0.000749) USER MOD Single : A 5 GLN : amide:sc= 0.00166 X(o=0.0017,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.2 K(o=-1.2,f=-5.6!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.160 -0.440 -3.487 1.00 43.53 N ATOM 2 CA GLY A 1 1.476 -1.700 -3.266 1.00 11.12 C ATOM 3 C GLY A 1 2.404 -2.781 -2.748 1.00 2.40 C ATOM 4 O GLY A 1 2.388 -3.909 -3.238 1.00 32.32 O ATOM 0 H1 GLY A 1 1.486 0.261 -3.857 1.00 43.53 H new ATOM 0 H2 GLY A 1 2.557 -0.098 -2.589 1.00 43.53 H new ATOM 0 H3 GLY A 1 2.928 -0.578 -4.175 1.00 43.53 H new ATOM 0 HA2 GLY A 1 0.665 -1.549 -2.553 1.00 11.12 H new ATOM 0 HA3 GLY A 1 1.022 -2.032 -4.200 1.00 11.12 H new ATOM 8 N ALA A 2 3.217 -2.434 -1.755 1.00 64.25 N ATOM 9 CA ALA A 2 4.157 -3.383 -1.171 1.00 33.31 C ATOM 10 C ALA A 2 3.442 -4.367 -0.251 1.00 31.11 C ATOM 11 O ALA A 2 3.868 -5.512 -0.100 1.00 14.21 O ATOM 12 CB ALA A 2 5.249 -2.645 -0.411 1.00 72.11 C ATOM 0 H ALA A 2 3.243 -1.503 -1.339 1.00 64.25 H new ATOM 0 HA ALA A 2 4.614 -3.950 -1.982 1.00 33.31 H new ATOM 0 HB1 ALA A 2 5.944 -3.366 0.020 1.00 72.11 H new ATOM 0 HB2 ALA A 2 5.786 -1.987 -1.094 1.00 72.11 H new ATOM 0 HB3 ALA A 2 4.801 -2.052 0.386 1.00 72.11 H new ATOM 18 N ALA A 3 2.354 -3.913 0.362 1.00 32.14 N ATOM 19 CA ALA A 3 1.579 -4.754 1.267 1.00 65.13 C ATOM 20 C ALA A 3 0.863 -5.865 0.506 1.00 44.44 C ATOM 21 O ALA A 3 0.575 -6.926 1.061 1.00 40.33 O ATOM 22 CB ALA A 3 0.577 -3.912 2.042 1.00 23.14 C ATOM 0 H ALA A 3 1.989 -2.967 0.249 1.00 32.14 H new ATOM 0 HA ALA A 3 2.269 -5.218 1.972 1.00 65.13 H new ATOM 0 HB1 ALA A 3 0.006 -4.553 2.713 1.00 23.14 H new ATOM 0 HB2 ALA A 3 1.108 -3.158 2.624 1.00 23.14 H new ATOM 0 HB3 ALA A 3 -0.102 -3.420 1.345 1.00 23.14 H new ATOM 28 N LEU A 4 0.578 -5.614 -0.767 1.00 62.14 N ATOM 29 CA LEU A 4 -0.105 -6.593 -1.605 1.00 74.23 C ATOM 30 C LEU A 4 0.896 -7.516 -2.293 1.00 2.52 C ATOM 31 O LEU A 4 0.530 -8.572 -2.806 1.00 34.30 O ATOM 32 CB LEU A 4 -0.966 -5.885 -2.653 1.00 11.21 C ATOM 33 CG LEU A 4 -2.397 -5.549 -2.230 1.00 62.15 C ATOM 34 CD1 LEU A 4 -2.915 -4.349 -3.007 1.00 51.23 C ATOM 35 CD2 LEU A 4 -3.308 -6.751 -2.432 1.00 13.02 C ATOM 0 H LEU A 4 0.809 -4.741 -1.241 1.00 62.14 H new ATOM 0 HA LEU A 4 -0.747 -7.197 -0.964 1.00 74.23 H new ATOM 0 HB2 LEU A 4 -0.466 -4.960 -2.940 1.00 11.21 H new ATOM 0 HB3 LEU A 4 -1.009 -6.513 -3.543 1.00 11.21 H new ATOM 0 HG LEU A 4 -2.393 -5.295 -1.170 1.00 62.15 H new ATOM 0 HD11 LEU A 4 -3.934 -4.125 -2.693 1.00 51.23 H new ATOM 0 HD12 LEU A 4 -2.277 -3.487 -2.813 1.00 51.23 H new ATOM 0 HD13 LEU A 4 -2.905 -4.574 -4.073 1.00 51.23 H new ATOM 0 HD21 LEU A 4 -4.322 -6.494 -2.126 1.00 13.02 H new ATOM 0 HD22 LEU A 4 -3.307 -7.035 -3.484 1.00 13.02 H new ATOM 0 HD23 LEU A 4 -2.948 -7.586 -1.831 1.00 13.02 H new ATOM 47 N GLN A 5 2.162 -7.109 -2.297 1.00 15.33 N ATOM 48 CA GLN A 5 3.216 -7.900 -2.920 1.00 11.02 C ATOM 49 C GLN A 5 3.542 -9.131 -2.080 1.00 15.41 C ATOM 50 O GLN A 5 4.157 -10.080 -2.566 1.00 32.33 O ATOM 51 CB GLN A 5 4.474 -7.051 -3.111 1.00 70.24 C ATOM 52 CG GLN A 5 5.544 -7.730 -3.951 1.00 71.12 C ATOM 53 CD GLN A 5 6.827 -7.968 -3.180 1.00 62.21 C ATOM 54 OE1 GLN A 5 7.561 -7.030 -2.868 1.00 52.42 O ATOM 55 NE2 GLN A 5 7.105 -9.228 -2.868 1.00 25.52 N ATOM 0 H GLN A 5 2.482 -6.237 -1.876 1.00 15.33 H new ATOM 0 HA GLN A 5 2.858 -8.232 -3.895 1.00 11.02 H new ATOM 0 HB2 GLN A 5 4.198 -6.108 -3.583 1.00 70.24 H new ATOM 0 HB3 GLN A 5 4.891 -6.809 -2.133 1.00 70.24 H new ATOM 0 HG2 GLN A 5 5.163 -8.683 -4.317 1.00 71.12 H new ATOM 0 HG3 GLN A 5 5.759 -7.115 -4.825 1.00 71.12 H new ATOM 0 HE21 GLN A 5 6.468 -9.975 -3.147 1.00 25.52 H new ATOM 0 HE22 GLN A 5 7.955 -9.449 -2.350 1.00 25.52 H new ATOM 64 N ILE A 6 3.125 -9.107 -0.818 1.00 45.33 N ATOM 65 CA ILE A 6 3.373 -10.221 0.088 1.00 14.03 C ATOM 66 C ILE A 6 2.380 -11.354 -0.150 1.00 10.24 C ATOM 67 O ILE A 6 2.754 -12.488 -0.448 1.00 63.10 O ATOM 68 CB ILE A 6 3.286 -9.778 1.561 1.00 60.40 C ATOM 69 CG1 ILE A 6 4.647 -9.273 2.045 1.00 33.32 C ATOM 70 CG2 ILE A 6 2.801 -10.928 2.432 1.00 41.22 C ATOM 71 CD1 ILE A 6 4.701 -7.774 2.236 1.00 4.35 C ATOM 0 H ILE A 6 2.614 -8.329 -0.401 1.00 45.33 H new ATOM 0 HA ILE A 6 4.383 -10.577 -0.117 1.00 14.03 H new ATOM 0 HB ILE A 6 2.568 -8.962 1.638 1.00 60.40 H new ATOM 0 HG12 ILE A 6 4.892 -9.761 2.989 1.00 33.32 H new ATOM 0 HG13 ILE A 6 5.412 -9.567 1.326 1.00 33.32 H new ATOM 0 HG21 ILE A 6 2.745 -10.600 3.470 1.00 41.22 H new ATOM 0 HG22 ILE A 6 1.813 -11.246 2.098 1.00 41.22 H new ATOM 0 HG23 ILE A 6 3.497 -11.763 2.353 1.00 41.22 H new ATOM 0 HD11 ILE A 6 5.695 -7.487 2.580 1.00 4.35 H new ATOM 0 HD12 ILE A 6 4.487 -7.279 1.289 1.00 4.35 H new ATOM 0 HD13 ILE A 6 3.960 -7.475 2.977 1.00 4.35 H new ATOM 83 N PRO A 7 1.082 -11.041 -0.017 1.00 24.24 N ATOM 84 CA PRO A 7 0.008 -12.019 -0.215 1.00 42.21 C ATOM 85 C PRO A 7 -0.139 -12.429 -1.676 1.00 74.03 C ATOM 86 O PRO A 7 -0.779 -13.434 -1.988 1.00 13.32 O ATOM 87 CB PRO A 7 -1.242 -11.274 0.260 1.00 3.20 C ATOM 88 CG PRO A 7 -0.913 -9.831 0.083 1.00 31.53 C ATOM 89 CD PRO A 7 0.564 -9.709 0.337 1.00 31.12 C ATOM 0 HA PRO A 7 0.197 -12.948 0.323 1.00 42.21 H new ATOM 0 HB2 PRO A 7 -2.117 -11.555 -0.326 1.00 3.20 H new ATOM 0 HB3 PRO A 7 -1.468 -11.504 1.301 1.00 3.20 H new ATOM 0 HG2 PRO A 7 -1.165 -9.494 -0.922 1.00 31.53 H new ATOM 0 HG3 PRO A 7 -1.481 -9.213 0.778 1.00 31.53 H new ATOM 0 HD2 PRO A 7 1.014 -8.927 -0.275 1.00 31.12 H new ATOM 0 HD3 PRO A 7 0.774 -9.460 1.377 1.00 31.12 H new ATOM 97 N PHE A 8 0.457 -11.646 -2.569 1.00 53.22 N ATOM 98 CA PHE A 8 0.391 -11.928 -3.998 1.00 52.24 C ATOM 99 C PHE A 8 1.237 -13.147 -4.352 1.00 24.23 C ATOM 100 O PHE A 8 0.897 -13.913 -5.253 1.00 15.40 O ATOM 101 CB PHE A 8 0.864 -10.714 -4.802 1.00 32.45 C ATOM 102 CG PHE A 8 0.999 -10.985 -6.273 1.00 11.12 C ATOM 103 CD1 PHE A 8 0.002 -11.657 -6.961 1.00 52.14 C ATOM 104 CD2 PHE A 8 2.123 -10.567 -6.967 1.00 54.12 C ATOM 105 CE1 PHE A 8 0.124 -11.908 -8.315 1.00 1.20 C ATOM 106 CE2 PHE A 8 2.250 -10.815 -8.321 1.00 42.51 C ATOM 107 CZ PHE A 8 1.249 -11.485 -8.996 1.00 21.01 C ATOM 0 H PHE A 8 0.991 -10.811 -2.328 1.00 53.22 H new ATOM 0 HA PHE A 8 -0.647 -12.142 -4.253 1.00 52.24 H new ATOM 0 HB2 PHE A 8 0.161 -9.894 -4.655 1.00 32.45 H new ATOM 0 HB3 PHE A 8 1.826 -10.382 -4.412 1.00 32.45 H new ATOM 0 HD1 PHE A 8 -0.880 -11.988 -6.434 1.00 52.14 H new ATOM 0 HD2 PHE A 8 2.909 -10.042 -6.444 1.00 54.12 H new ATOM 0 HE1 PHE A 8 -0.660 -12.434 -8.840 1.00 1.20 H new ATOM 0 HE2 PHE A 8 3.132 -10.485 -8.850 1.00 42.51 H new ATOM 0 HZ PHE A 8 1.345 -11.678 -10.054 1.00 21.01 H new ATOM 117 N ALA A 9 2.343 -13.320 -3.635 1.00 61.10 N ATOM 118 CA ALA A 9 3.238 -14.446 -3.871 1.00 61.10 C ATOM 119 C ALA A 9 2.694 -15.722 -3.238 1.00 73.21 C ATOM 120 O ALA A 9 3.032 -16.828 -3.659 1.00 52.01 O ATOM 121 CB ALA A 9 4.627 -14.138 -3.332 1.00 22.33 C ATOM 0 H ALA A 9 2.640 -12.695 -2.886 1.00 61.10 H new ATOM 0 HA ALA A 9 3.305 -14.606 -4.947 1.00 61.10 H new ATOM 0 HB1 ALA A 9 5.285 -14.988 -3.515 1.00 22.33 H new ATOM 0 HB2 ALA A 9 5.025 -13.256 -3.834 1.00 22.33 H new ATOM 0 HB3 ALA A 9 4.568 -13.949 -2.260 1.00 22.33 H new ATOM 127 N MET A 10 1.850 -15.561 -2.224 1.00 54.24 N ATOM 128 CA MET A 10 1.258 -16.701 -1.534 1.00 22.11 C ATOM 129 C MET A 10 -0.079 -17.083 -2.161 1.00 41.32 C ATOM 130 O MET A 10 -0.465 -18.251 -2.156 1.00 70.25 O ATOM 131 CB MET A 10 1.066 -16.383 -0.050 1.00 2.50 C ATOM 132 CG MET A 10 1.917 -17.242 0.871 1.00 33.01 C ATOM 133 SD MET A 10 0.966 -18.540 1.684 1.00 73.50 S ATOM 134 CE MET A 10 1.947 -19.983 1.279 1.00 71.05 C ATOM 0 H MET A 10 1.561 -14.652 -1.862 1.00 54.24 H new ATOM 0 HA MET A 10 1.939 -17.546 -1.632 1.00 22.11 H new ATOM 0 HB2 MET A 10 1.305 -15.334 0.122 1.00 2.50 H new ATOM 0 HB3 MET A 10 0.016 -16.517 0.209 1.00 2.50 H new ATOM 0 HG2 MET A 10 2.725 -17.695 0.296 1.00 33.01 H new ATOM 0 HG3 MET A 10 2.380 -16.608 1.627 1.00 33.01 H new ATOM 0 HE1 MET A 10 1.486 -20.870 1.713 1.00 71.05 H new ATOM 0 HE2 MET A 10 2.000 -20.095 0.196 1.00 71.05 H new ATOM 0 HE3 MET A 10 2.953 -19.863 1.681 1.00 71.05 H new ATOM 144 N GLN A 11 -0.780 -16.090 -2.699 1.00 41.02 N ATOM 145 CA GLN A 11 -2.074 -16.323 -3.329 1.00 71.20 C ATOM 146 C GLN A 11 -1.903 -16.945 -4.711 1.00 42.32 C ATOM 147 O GLN A 11 -2.778 -17.665 -5.191 1.00 24.21 O ATOM 148 CB GLN A 11 -2.855 -15.012 -3.439 1.00 61.44 C ATOM 149 CG GLN A 11 -2.337 -14.086 -4.528 1.00 11.34 C ATOM 150 CD GLN A 11 -3.122 -14.206 -5.819 1.00 21.30 C ATOM 151 OE1 GLN A 11 -3.628 -15.278 -6.153 1.00 53.35 O ATOM 152 NE2 GLN A 11 -3.227 -13.105 -6.553 1.00 53.21 N ATOM 0 H GLN A 11 -0.474 -15.117 -2.711 1.00 41.02 H new ATOM 0 HA GLN A 11 -2.634 -17.019 -2.705 1.00 71.20 H new ATOM 0 HB2 GLN A 11 -3.903 -15.238 -3.634 1.00 61.44 H new ATOM 0 HB3 GLN A 11 -2.814 -14.493 -2.482 1.00 61.44 H new ATOM 0 HG2 GLN A 11 -2.381 -13.056 -4.175 1.00 11.34 H new ATOM 0 HG3 GLN A 11 -1.288 -14.311 -4.723 1.00 11.34 H new ATOM 0 HE21 GLN A 11 -2.792 -12.238 -6.237 1.00 53.21 H new ATOM 0 HE22 GLN A 11 -3.743 -13.126 -7.433 1.00 53.21 H new ATOM 161 N MET A 12 -0.770 -16.660 -5.346 1.00 75.42 N ATOM 162 CA MET A 12 -0.485 -17.193 -6.673 1.00 43.34 C ATOM 163 C MET A 12 0.285 -18.506 -6.578 1.00 73.52 C ATOM 164 O MET A 12 0.273 -19.312 -7.508 1.00 73.23 O ATOM 165 CB MET A 12 0.316 -16.178 -7.492 1.00 14.30 C ATOM 166 CG MET A 12 -0.143 -16.066 -8.937 1.00 1.51 C ATOM 167 SD MET A 12 1.162 -15.484 -10.037 1.00 3.04 S ATOM 168 CE MET A 12 0.428 -15.812 -11.637 1.00 11.11 C ATOM 0 H MET A 12 -0.036 -16.064 -4.963 1.00 75.42 H new ATOM 0 HA MET A 12 -1.435 -17.384 -7.172 1.00 43.34 H new ATOM 0 HB2 MET A 12 0.239 -15.199 -7.018 1.00 14.30 H new ATOM 0 HB3 MET A 12 1.369 -16.459 -7.474 1.00 14.30 H new ATOM 0 HG2 MET A 12 -0.494 -17.040 -9.279 1.00 1.51 H new ATOM 0 HG3 MET A 12 -0.991 -15.384 -8.993 1.00 1.51 H new ATOM 0 HE1 MET A 12 1.117 -15.505 -12.423 1.00 11.11 H new ATOM 0 HE2 MET A 12 0.222 -16.878 -11.731 1.00 11.11 H new ATOM 0 HE3 MET A 12 -0.503 -15.253 -11.732 1.00 11.11 H new ATOM 178 N ALA A 13 0.953 -18.715 -5.449 1.00 31.24 N ATOM 179 CA ALA A 13 1.726 -19.932 -5.232 1.00 41.30 C ATOM 180 C ALA A 13 0.823 -21.161 -5.217 1.00 43.42 C ATOM 181 O ALA A 13 1.200 -22.225 -5.708 1.00 33.44 O ATOM 182 CB ALA A 13 2.510 -19.834 -3.932 1.00 31.54 C ATOM 0 H ALA A 13 0.975 -18.057 -4.670 1.00 31.24 H new ATOM 0 HA ALA A 13 2.428 -20.040 -6.059 1.00 41.30 H new ATOM 0 HB1 ALA A 13 3.083 -20.749 -3.783 1.00 31.54 H new ATOM 0 HB2 ALA A 13 3.191 -18.984 -3.981 1.00 31.54 H new ATOM 0 HB3 ALA A 13 1.819 -19.698 -3.100 1.00 31.54 H new ATOM 188 N TYR A 14 -0.368 -21.006 -4.651 1.00 75.43 N ATOM 189 CA TYR A 14 -1.324 -22.105 -4.570 1.00 2.12 C ATOM 190 C TYR A 14 -2.262 -22.101 -5.773 1.00 33.04 C ATOM 191 O TYR A 14 -2.761 -23.147 -6.188 1.00 61.13 O ATOM 192 CB TYR A 14 -2.134 -22.009 -3.276 1.00 53.21 C ATOM 193 CG TYR A 14 -3.460 -21.300 -3.443 1.00 64.31 C ATOM 194 CD1 TYR A 14 -3.515 -19.925 -3.637 1.00 21.45 C ATOM 195 CD2 TYR A 14 -4.656 -22.005 -3.407 1.00 32.35 C ATOM 196 CE1 TYR A 14 -4.723 -19.274 -3.789 1.00 14.41 C ATOM 197 CE2 TYR A 14 -5.869 -21.362 -3.559 1.00 71.14 C ATOM 198 CZ TYR A 14 -5.898 -19.996 -3.750 1.00 64.31 C ATOM 199 OH TYR A 14 -7.104 -19.352 -3.901 1.00 41.34 O ATOM 0 H TYR A 14 -0.695 -20.131 -4.242 1.00 75.43 H new ATOM 0 HA TYR A 14 -0.765 -23.041 -4.572 1.00 2.12 H new ATOM 0 HB2 TYR A 14 -2.314 -23.014 -2.895 1.00 53.21 H new ATOM 0 HB3 TYR A 14 -1.543 -21.484 -2.525 1.00 53.21 H new ATOM 0 HD1 TYR A 14 -2.597 -19.356 -3.669 1.00 21.45 H new ATOM 0 HD2 TYR A 14 -4.637 -23.074 -3.258 1.00 32.35 H new ATOM 0 HE1 TYR A 14 -4.748 -18.205 -3.938 1.00 14.41 H new ATOM 0 HE2 TYR A 14 -6.790 -21.926 -3.528 1.00 71.14 H new ATOM 0 HH TYR A 14 -7.833 -20.005 -3.850 1.00 41.34 H new ATOM 209 N ARG A 15 -2.498 -20.917 -6.327 1.00 44.54 N ATOM 210 CA ARG A 15 -3.376 -20.775 -7.482 1.00 52.31 C ATOM 211 C ARG A 15 -2.889 -21.634 -8.645 1.00 22.11 C ATOM 212 O ARG A 15 -3.654 -21.961 -9.552 1.00 71.32 O ATOM 213 CB ARG A 15 -3.453 -19.309 -7.914 1.00 72.22 C ATOM 214 CG ARG A 15 -4.871 -18.766 -7.975 1.00 14.35 C ATOM 215 CD ARG A 15 -5.022 -17.723 -9.071 1.00 72.23 C ATOM 216 NE ARG A 15 -5.295 -16.394 -8.530 1.00 24.53 N ATOM 217 CZ ARG A 15 -5.615 -15.346 -9.280 1.00 70.44 C ATOM 218 NH1 ARG A 15 -5.703 -15.472 -10.597 1.00 71.23 N ATOM 219 NH2 ARG A 15 -5.849 -14.170 -8.714 1.00 4.53 N ATOM 0 H ARG A 15 -2.093 -20.042 -5.995 1.00 44.54 H new ATOM 0 HA ARG A 15 -4.371 -21.115 -7.194 1.00 52.31 H new ATOM 0 HB2 ARG A 15 -2.871 -18.703 -7.220 1.00 72.22 H new ATOM 0 HB3 ARG A 15 -2.990 -19.203 -8.895 1.00 72.22 H new ATOM 0 HG2 ARG A 15 -5.568 -19.585 -8.152 1.00 14.35 H new ATOM 0 HG3 ARG A 15 -5.135 -18.326 -7.013 1.00 14.35 H new ATOM 0 HD2 ARG A 15 -4.111 -17.691 -9.668 1.00 72.23 H new ATOM 0 HD3 ARG A 15 -5.832 -18.015 -9.740 1.00 72.23 H new ATOM 0 HE ARG A 15 -5.237 -16.264 -7.520 1.00 24.53 H new ATOM 0 HH11 ARG A 15 -5.525 -16.375 -11.036 1.00 71.23 H new ATOM 0 HH12 ARG A 15 -5.949 -14.666 -11.171 1.00 71.23 H new ATOM 0 HH21 ARG A 15 -5.783 -14.069 -7.701 1.00 4.53 H new ATOM 0 HH22 ARG A 15 -6.095 -13.366 -9.292 1.00 4.53 H new ATOM 233 N PHE A 16 -1.611 -21.996 -8.611 1.00 44.14 N ATOM 234 CA PHE A 16 -1.020 -22.816 -9.663 1.00 13.11 C ATOM 235 C PHE A 16 -1.869 -24.056 -9.926 1.00 60.43 C ATOM 236 O PHE A 16 -1.896 -24.576 -11.041 1.00 23.50 O ATOM 237 CB PHE A 16 0.402 -23.229 -9.279 1.00 31.43 C ATOM 238 CG PHE A 16 1.351 -22.071 -9.157 1.00 35.33 C ATOM 239 CD1 PHE A 16 1.128 -20.899 -9.861 1.00 32.11 C ATOM 240 CD2 PHE A 16 2.465 -22.155 -8.338 1.00 64.22 C ATOM 241 CE1 PHE A 16 1.999 -19.831 -9.751 1.00 34.33 C ATOM 242 CE2 PHE A 16 3.339 -21.091 -8.224 1.00 4.33 C ATOM 243 CZ PHE A 16 3.106 -19.928 -8.932 1.00 4.23 C ATOM 0 H PHE A 16 -0.964 -21.735 -7.867 1.00 44.14 H new ATOM 0 HA PHE A 16 -0.983 -22.222 -10.576 1.00 13.11 H new ATOM 0 HB2 PHE A 16 0.372 -23.765 -8.331 1.00 31.43 H new ATOM 0 HB3 PHE A 16 0.784 -23.924 -10.026 1.00 31.43 H new ATOM 0 HD1 PHE A 16 0.264 -20.819 -10.503 1.00 32.11 H new ATOM 0 HD2 PHE A 16 2.652 -23.062 -7.783 1.00 64.22 H new ATOM 0 HE1 PHE A 16 1.814 -18.922 -10.305 1.00 34.33 H new ATOM 0 HE2 PHE A 16 4.204 -21.169 -7.582 1.00 4.33 H new ATOM 0 HZ PHE A 16 3.789 -19.096 -8.845 1.00 4.23 H new TER 253 PHE A 16