USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0661 X(o=-0.066,f=-0.36) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.23 K(o=-1.2,f=-3.5!) 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 1.846 0.086 0.963 1.00 34.51 N ATOM 2 CA GLY A 1 2.396 0.118 -0.379 1.00 54.35 C ATOM 3 C GLY A 1 2.549 -1.266 -0.977 1.00 62.21 C ATOM 4 O GLY A 1 1.761 -1.672 -1.831 1.00 1.13 O ATOM 0 H1 GLY A 1 1.761 1.057 1.327 1.00 34.51 H new ATOM 0 H2 GLY A 1 0.906 -0.359 0.943 1.00 34.51 H new ATOM 0 H3 GLY A 1 2.475 -0.462 1.583 1.00 34.51 H new ATOM 0 HA2 GLY A 1 1.749 0.717 -1.019 1.00 54.35 H new ATOM 0 HA3 GLY A 1 3.368 0.611 -0.358 1.00 54.35 H new ATOM 8 N ALA A 2 3.568 -1.993 -0.529 1.00 52.31 N ATOM 9 CA ALA A 2 3.822 -3.340 -1.025 1.00 51.40 C ATOM 10 C ALA A 2 3.276 -4.390 -0.064 1.00 63.51 C ATOM 11 O ALA A 2 3.805 -5.498 0.024 1.00 32.33 O ATOM 12 CB ALA A 2 5.313 -3.548 -1.247 1.00 13.21 C ATOM 0 H ALA A 2 4.231 -1.671 0.176 1.00 52.31 H new ATOM 0 HA ALA A 2 3.305 -3.454 -1.978 1.00 51.40 H new ATOM 0 HB1 ALA A 2 5.488 -4.558 -1.617 1.00 13.21 H new ATOM 0 HB2 ALA A 2 5.676 -2.825 -1.978 1.00 13.21 H new ATOM 0 HB3 ALA A 2 5.844 -3.410 -0.305 1.00 13.21 H new ATOM 18 N ALA A 3 2.216 -4.035 0.654 1.00 3.05 N ATOM 19 CA ALA A 3 1.599 -4.948 1.608 1.00 73.20 C ATOM 20 C ALA A 3 0.855 -6.070 0.891 1.00 21.01 C ATOM 21 O ALA A 3 0.669 -7.156 1.441 1.00 24.42 O ATOM 22 CB ALA A 3 0.654 -4.190 2.529 1.00 72.23 C ATOM 0 H ALA A 3 1.766 -3.121 0.593 1.00 3.05 H new ATOM 0 HA ALA A 3 2.391 -5.397 2.208 1.00 73.20 H new ATOM 0 HB1 ALA A 3 0.200 -4.884 3.236 1.00 72.23 H new ATOM 0 HB2 ALA A 3 1.211 -3.428 3.075 1.00 72.23 H new ATOM 0 HB3 ALA A 3 -0.127 -3.714 1.937 1.00 72.23 H new ATOM 28 N LEU A 4 0.431 -5.801 -0.339 1.00 12.35 N ATOM 29 CA LEU A 4 -0.294 -6.788 -1.131 1.00 41.12 C ATOM 30 C LEU A 4 0.669 -7.648 -1.943 1.00 44.33 C ATOM 31 O LEU A 4 0.296 -8.706 -2.447 1.00 62.54 O ATOM 32 CB LEU A 4 -1.286 -6.092 -2.065 1.00 60.41 C ATOM 33 CG LEU A 4 -0.699 -5.036 -3.001 1.00 43.24 C ATOM 34 CD1 LEU A 4 -0.755 -5.511 -4.445 1.00 20.11 C ATOM 35 CD2 LEU A 4 -1.437 -3.714 -2.844 1.00 23.31 C ATOM 0 H LEU A 4 0.577 -4.908 -0.809 1.00 12.35 H new ATOM 0 HA LEU A 4 -0.842 -7.436 -0.447 1.00 41.12 H new ATOM 0 HB2 LEU A 4 -1.778 -6.852 -2.671 1.00 60.41 H new ATOM 0 HB3 LEU A 4 -2.058 -5.621 -1.456 1.00 60.41 H new ATOM 0 HG LEU A 4 0.346 -4.881 -2.731 1.00 43.24 H new ATOM 0 HD11 LEU A 4 -0.333 -4.746 -5.096 1.00 20.11 H new ATOM 0 HD12 LEU A 4 -0.181 -6.432 -4.548 1.00 20.11 H new ATOM 0 HD13 LEU A 4 -1.791 -5.696 -4.727 1.00 20.11 H new ATOM 0 HD21 LEU A 4 -1.005 -2.974 -3.518 1.00 23.31 H new ATOM 0 HD22 LEU A 4 -2.491 -3.854 -3.086 1.00 23.31 H new ATOM 0 HD23 LEU A 4 -1.344 -3.365 -1.815 1.00 23.31 H new ATOM 47 N GLN A 5 1.910 -7.185 -2.063 1.00 73.52 N ATOM 48 CA GLN A 5 2.927 -7.914 -2.813 1.00 14.33 C ATOM 49 C GLN A 5 3.387 -9.150 -2.047 1.00 12.44 C ATOM 50 O GLN A 5 3.988 -10.059 -2.620 1.00 11.42 O ATOM 51 CB GLN A 5 4.123 -7.006 -3.105 1.00 55.22 C ATOM 52 CG GLN A 5 4.637 -7.118 -4.531 1.00 51.23 C ATOM 53 CD GLN A 5 5.910 -7.934 -4.630 1.00 23.30 C ATOM 54 OE1 GLN A 5 6.849 -7.738 -3.858 1.00 11.25 O ATOM 55 NE2 GLN A 5 5.949 -8.858 -5.584 1.00 5.45 N ATOM 0 H GLN A 5 2.235 -6.310 -1.651 1.00 73.52 H new ATOM 0 HA GLN A 5 2.486 -8.237 -3.756 1.00 14.33 H new ATOM 0 HB2 GLN A 5 3.840 -5.972 -2.910 1.00 55.22 H new ATOM 0 HB3 GLN A 5 4.931 -7.251 -2.416 1.00 55.22 H new ATOM 0 HG2 GLN A 5 3.868 -7.574 -5.155 1.00 51.23 H new ATOM 0 HG3 GLN A 5 4.819 -6.119 -4.927 1.00 51.23 H new ATOM 0 HE21 GLN A 5 5.148 -8.987 -6.202 1.00 5.45 H new ATOM 0 HE22 GLN A 5 6.780 -9.438 -5.698 1.00 5.45 H new ATOM 64 N ILE A 6 3.101 -9.176 -0.749 1.00 50.23 N ATOM 65 CA ILE A 6 3.485 -10.301 0.094 1.00 1.44 C ATOM 66 C ILE A 6 2.521 -11.470 -0.075 1.00 54.50 C ATOM 67 O ILE A 6 2.909 -12.578 -0.443 1.00 75.43 O ATOM 68 CB ILE A 6 3.532 -9.899 1.581 1.00 73.44 C ATOM 69 CG1 ILE A 6 4.913 -9.348 1.939 1.00 10.34 C ATOM 70 CG2 ILE A 6 3.186 -11.090 2.462 1.00 71.52 C ATOM 71 CD1 ILE A 6 5.189 -7.981 1.352 1.00 61.41 C ATOM 0 H ILE A 6 2.605 -8.431 -0.259 1.00 50.23 H new ATOM 0 HA ILE A 6 4.482 -10.607 -0.223 1.00 1.44 H new ATOM 0 HB ILE A 6 2.793 -9.116 1.755 1.00 73.44 H new ATOM 0 HG12 ILE A 6 5.004 -9.294 3.024 1.00 10.34 H new ATOM 0 HG13 ILE A 6 5.675 -10.045 1.590 1.00 10.34 H new ATOM 0 HG21 ILE A 6 3.223 -10.791 3.509 1.00 71.52 H new ATOM 0 HG22 ILE A 6 2.183 -11.442 2.221 1.00 71.52 H new ATOM 0 HG23 ILE A 6 3.903 -11.892 2.288 1.00 71.52 H new ATOM 0 HD11 ILE A 6 6.186 -7.653 1.647 1.00 61.41 H new ATOM 0 HD12 ILE A 6 5.131 -8.033 0.265 1.00 61.41 H new ATOM 0 HD13 ILE A 6 4.449 -7.271 1.721 1.00 61.41 H new ATOM 83 N PRO A 7 1.232 -11.217 0.198 1.00 72.41 N ATOM 84 CA PRO A 7 0.184 -12.236 0.080 1.00 11.25 C ATOM 85 C PRO A 7 -0.096 -12.615 -1.370 1.00 21.23 C ATOM 86 O PRO A 7 -0.716 -13.643 -1.645 1.00 11.45 O ATOM 87 CB PRO A 7 -1.040 -11.558 0.702 1.00 72.53 C ATOM 88 CG PRO A 7 -0.791 -10.099 0.535 1.00 21.23 C ATOM 89 CD PRO A 7 0.698 -9.919 0.642 1.00 42.33 C ATOM 0 HA PRO A 7 0.466 -13.169 0.567 1.00 11.25 H new ATOM 0 HB2 PRO A 7 -1.959 -11.863 0.201 1.00 72.53 H new ATOM 0 HB3 PRO A 7 -1.148 -11.823 1.754 1.00 72.53 H new ATOM 0 HG2 PRO A 7 -1.158 -9.748 -0.429 1.00 21.23 H new ATOM 0 HG3 PRO A 7 -1.310 -9.524 1.302 1.00 21.23 H new ATOM 0 HD2 PRO A 7 1.050 -9.103 0.011 1.00 42.33 H new ATOM 0 HD3 PRO A 7 1.002 -9.687 1.663 1.00 42.33 H new ATOM 97 N PHE A 8 0.366 -11.780 -2.295 1.00 13.15 N ATOM 98 CA PHE A 8 0.164 -12.028 -3.717 1.00 44.14 C ATOM 99 C PHE A 8 1.021 -13.198 -4.192 1.00 42.11 C ATOM 100 O PHE A 8 0.621 -13.955 -5.076 1.00 25.54 O ATOM 101 CB PHE A 8 0.499 -10.774 -4.528 1.00 5.03 C ATOM 102 CG PHE A 8 0.487 -10.999 -6.013 1.00 14.33 C ATOM 103 CD1 PHE A 8 -0.550 -11.695 -6.612 1.00 74.13 C ATOM 104 CD2 PHE A 8 1.511 -10.513 -6.809 1.00 62.21 C ATOM 105 CE1 PHE A 8 -0.564 -11.904 -7.978 1.00 51.15 C ATOM 106 CE2 PHE A 8 1.503 -10.718 -8.176 1.00 34.50 C ATOM 107 CZ PHE A 8 0.463 -11.414 -8.761 1.00 50.14 C ATOM 0 H PHE A 8 0.883 -10.926 -2.085 1.00 13.15 H new ATOM 0 HA PHE A 8 -0.885 -12.282 -3.870 1.00 44.14 H new ATOM 0 HB2 PHE A 8 -0.217 -9.990 -4.282 1.00 5.03 H new ATOM 0 HB3 PHE A 8 1.483 -10.412 -4.232 1.00 5.03 H new ATOM 0 HD1 PHE A 8 -1.357 -12.079 -6.005 1.00 74.13 H new ATOM 0 HD2 PHE A 8 2.326 -9.967 -6.356 1.00 62.21 H new ATOM 0 HE1 PHE A 8 -1.377 -12.450 -8.433 1.00 51.15 H new ATOM 0 HE2 PHE A 8 2.308 -10.335 -8.785 1.00 34.50 H new ATOM 0 HZ PHE A 8 0.453 -11.575 -9.829 1.00 50.14 H new ATOM 117 N ALA A 9 2.202 -13.338 -3.599 1.00 1.33 N ATOM 118 CA ALA A 9 3.115 -14.415 -3.959 1.00 23.20 C ATOM 119 C ALA A 9 2.688 -15.733 -3.322 1.00 21.03 C ATOM 120 O ALA A 9 3.030 -16.809 -3.810 1.00 64.25 O ATOM 121 CB ALA A 9 4.537 -14.063 -3.545 1.00 55.04 C ATOM 0 H ALA A 9 2.549 -12.718 -2.867 1.00 1.33 H new ATOM 0 HA ALA A 9 3.083 -14.538 -5.042 1.00 23.20 H new ATOM 0 HB1 ALA A 9 5.208 -14.877 -3.820 1.00 55.04 H new ATOM 0 HB2 ALA A 9 4.848 -13.149 -4.052 1.00 55.04 H new ATOM 0 HB3 ALA A 9 4.575 -13.911 -2.466 1.00 55.04 H new ATOM 127 N MET A 10 1.939 -15.641 -2.228 1.00 0.52 N ATOM 128 CA MET A 10 1.465 -16.827 -1.524 1.00 50.31 C ATOM 129 C MET A 10 0.091 -17.248 -2.034 1.00 74.21 C ATOM 130 O MET A 10 -0.240 -18.434 -2.046 1.00 5.34 O ATOM 131 CB MET A 10 1.404 -16.562 -0.018 1.00 62.45 C ATOM 132 CG MET A 10 1.178 -17.817 0.810 1.00 50.40 C ATOM 133 SD MET A 10 -0.416 -17.815 1.652 1.00 12.54 S ATOM 134 CE MET A 10 -0.127 -16.584 2.922 1.00 62.34 C ATOM 0 H MET A 10 1.647 -14.758 -1.810 1.00 0.52 H new ATOM 0 HA MET A 10 2.168 -17.638 -1.715 1.00 50.31 H new ATOM 0 HB2 MET A 10 2.335 -16.091 0.298 1.00 62.45 H new ATOM 0 HB3 MET A 10 0.602 -15.852 0.186 1.00 62.45 H new ATOM 0 HG2 MET A 10 1.241 -18.691 0.162 1.00 50.40 H new ATOM 0 HG3 MET A 10 1.975 -17.909 1.548 1.00 50.40 H new ATOM 0 HE1 MET A 10 -1.025 -16.469 3.528 1.00 62.34 H new ATOM 0 HE2 MET A 10 0.700 -16.903 3.556 1.00 62.34 H new ATOM 0 HE3 MET A 10 0.120 -15.631 2.455 1.00 62.34 H new ATOM 144 N GLN A 11 -0.705 -16.270 -2.454 1.00 74.32 N ATOM 145 CA GLN A 11 -2.044 -16.542 -2.964 1.00 53.51 C ATOM 146 C GLN A 11 -1.984 -17.110 -4.378 1.00 44.52 C ATOM 147 O GLN A 11 -2.864 -17.863 -4.793 1.00 50.51 O ATOM 148 CB GLN A 11 -2.887 -15.265 -2.950 1.00 45.34 C ATOM 149 CG GLN A 11 -2.518 -14.281 -4.050 1.00 35.24 C ATOM 150 CD GLN A 11 -3.424 -14.394 -5.260 1.00 42.44 C ATOM 151 OE1 GLN A 11 -3.908 -15.477 -5.589 1.00 52.23 O ATOM 152 NE2 GLN A 11 -3.657 -13.272 -5.931 1.00 54.24 N ATOM 0 H GLN A 11 -0.446 -15.283 -2.451 1.00 74.32 H new ATOM 0 HA GLN A 11 -2.509 -17.283 -2.314 1.00 53.51 H new ATOM 0 HB2 GLN A 11 -3.939 -15.533 -3.051 1.00 45.34 H new ATOM 0 HB3 GLN A 11 -2.774 -14.775 -1.983 1.00 45.34 H new ATOM 0 HG2 GLN A 11 -2.568 -13.266 -3.656 1.00 35.24 H new ATOM 0 HG3 GLN A 11 -1.486 -14.453 -4.356 1.00 35.24 H new ATOM 0 HE21 GLN A 11 -3.235 -12.396 -5.622 1.00 54.24 H new ATOM 0 HE22 GLN A 11 -4.258 -13.286 -6.755 1.00 54.24 H new ATOM 161 N MET A 12 -0.939 -16.743 -5.113 1.00 62.14 N ATOM 162 CA MET A 12 -0.763 -17.217 -6.481 1.00 74.42 C ATOM 163 C MET A 12 0.059 -18.502 -6.510 1.00 1.30 C ATOM 164 O MET A 12 -0.110 -19.338 -7.396 1.00 72.44 O ATOM 165 CB MET A 12 -0.084 -16.144 -7.333 1.00 3.52 C ATOM 166 CG MET A 12 -0.662 -16.022 -8.733 1.00 71.44 C ATOM 167 SD MET A 12 0.336 -14.974 -9.809 1.00 31.23 S ATOM 168 CE MET A 12 -0.465 -15.249 -11.387 1.00 42.22 C ATOM 0 H MET A 12 -0.202 -16.119 -4.784 1.00 62.14 H new ATOM 0 HA MET A 12 -1.749 -17.428 -6.895 1.00 74.42 H new ATOM 0 HB2 MET A 12 -0.171 -15.182 -6.828 1.00 3.52 H new ATOM 0 HB3 MET A 12 0.980 -16.370 -7.407 1.00 3.52 H new ATOM 0 HG2 MET A 12 -0.745 -17.015 -9.175 1.00 71.44 H new ATOM 0 HG3 MET A 12 -1.671 -15.615 -8.671 1.00 71.44 H new ATOM 0 HE1 MET A 12 0.040 -14.666 -12.158 1.00 42.22 H new ATOM 0 HE2 MET A 12 -0.415 -16.308 -11.641 1.00 42.22 H new ATOM 0 HE3 MET A 12 -1.508 -14.940 -11.324 1.00 42.22 H new ATOM 178 N ALA A 13 0.950 -18.651 -5.535 1.00 51.40 N ATOM 179 CA ALA A 13 1.797 -19.834 -5.448 1.00 40.44 C ATOM 180 C ALA A 13 0.962 -21.109 -5.465 1.00 33.31 C ATOM 181 O ALA A 13 1.337 -22.101 -6.091 1.00 5.14 O ATOM 182 CB ALA A 13 2.654 -19.778 -4.193 1.00 24.03 C ATOM 0 H ALA A 13 1.104 -17.967 -4.794 1.00 51.40 H new ATOM 0 HA ALA A 13 2.451 -19.848 -6.320 1.00 40.44 H new ATOM 0 HB1 ALA A 13 3.281 -20.668 -4.141 1.00 24.03 H new ATOM 0 HB2 ALA A 13 3.285 -18.890 -4.223 1.00 24.03 H new ATOM 0 HB3 ALA A 13 2.010 -19.736 -3.314 1.00 24.03 H new ATOM 188 N TYR A 14 -0.172 -21.077 -4.773 1.00 62.52 N ATOM 189 CA TYR A 14 -1.059 -22.233 -4.706 1.00 2.31 C ATOM 190 C TYR A 14 -2.117 -22.172 -5.803 1.00 41.13 C ATOM 191 O TYR A 14 -2.591 -23.202 -6.281 1.00 74.44 O ATOM 192 CB TYR A 14 -1.733 -22.305 -3.335 1.00 15.10 C ATOM 193 CG TYR A 14 -3.106 -21.672 -3.302 1.00 12.24 C ATOM 194 CD1 TYR A 14 -3.257 -20.291 -3.349 1.00 31.35 C ATOM 195 CD2 TYR A 14 -4.252 -22.454 -3.222 1.00 41.40 C ATOM 196 CE1 TYR A 14 -4.509 -19.708 -3.318 1.00 32.24 C ATOM 197 CE2 TYR A 14 -5.508 -21.879 -3.192 1.00 61.31 C ATOM 198 CZ TYR A 14 -5.631 -20.506 -3.240 1.00 33.32 C ATOM 199 OH TYR A 14 -6.881 -19.930 -3.209 1.00 23.32 O ATOM 0 H TYR A 14 -0.498 -20.264 -4.251 1.00 62.52 H new ATOM 0 HA TYR A 14 -0.458 -23.130 -4.856 1.00 2.31 H new ATOM 0 HB2 TYR A 14 -1.816 -23.349 -3.035 1.00 15.10 H new ATOM 0 HB3 TYR A 14 -1.097 -21.812 -2.600 1.00 15.10 H new ATOM 0 HD1 TYR A 14 -2.380 -19.663 -3.411 1.00 31.35 H new ATOM 0 HD2 TYR A 14 -4.159 -23.529 -3.183 1.00 41.40 H new ATOM 0 HE1 TYR A 14 -4.609 -18.633 -3.355 1.00 32.24 H new ATOM 0 HE2 TYR A 14 -6.389 -22.501 -3.131 1.00 61.31 H new ATOM 0 HH TYR A 14 -7.563 -20.631 -3.154 1.00 23.32 H new ATOM 209 N ARG A 15 -2.481 -20.956 -6.198 1.00 72.30 N ATOM 210 CA ARG A 15 -3.483 -20.759 -7.238 1.00 73.25 C ATOM 211 C ARG A 15 -3.087 -21.486 -8.520 1.00 23.50 C ATOM 212 O ARG A 15 -3.934 -21.795 -9.359 1.00 24.14 O ATOM 213 CB ARG A 15 -3.668 -19.267 -7.522 1.00 61.44 C ATOM 214 CG ARG A 15 -4.757 -18.971 -8.541 1.00 23.42 C ATOM 215 CD ARG A 15 -4.217 -18.171 -9.716 1.00 75.43 C ATOM 216 NE ARG A 15 -4.776 -18.623 -10.988 1.00 20.01 N ATOM 217 CZ ARG A 15 -4.795 -17.879 -12.088 1.00 45.20 C ATOM 218 NH1 ARG A 15 -4.288 -16.654 -12.072 1.00 42.33 N ATOM 219 NH2 ARG A 15 -5.320 -18.360 -13.207 1.00 73.13 N ATOM 0 H ARG A 15 -2.097 -20.093 -5.813 1.00 72.30 H new ATOM 0 HA ARG A 15 -4.426 -21.174 -6.882 1.00 73.25 H new ATOM 0 HB2 ARG A 15 -3.906 -18.755 -6.590 1.00 61.44 H new ATOM 0 HB3 ARG A 15 -2.725 -18.854 -7.880 1.00 61.44 H new ATOM 0 HG2 ARG A 15 -5.183 -19.907 -8.902 1.00 23.42 H new ATOM 0 HG3 ARG A 15 -5.564 -18.417 -8.062 1.00 23.42 H new ATOM 0 HD2 ARG A 15 -4.448 -17.115 -9.573 1.00 75.43 H new ATOM 0 HD3 ARG A 15 -3.131 -18.258 -9.746 1.00 75.43 H new ATOM 0 HE ARG A 15 -5.173 -19.561 -11.034 1.00 20.01 H new ATOM 0 HH11 ARG A 15 -3.882 -16.281 -11.214 1.00 42.33 H new ATOM 0 HH12 ARG A 15 -4.304 -16.084 -12.918 1.00 42.33 H new ATOM 0 HH21 ARG A 15 -5.710 -19.302 -13.223 1.00 73.13 H new ATOM 0 HH22 ARG A 15 -5.334 -17.787 -14.051 1.00 73.13 H new ATOM 233 N PHE A 16 -1.794 -21.757 -8.665 1.00 3.22 N ATOM 234 CA PHE A 16 -1.284 -22.446 -9.844 1.00 72.34 C ATOM 235 C PHE A 16 -2.074 -23.725 -10.110 1.00 43.35 C ATOM 236 O PHE A 16 -1.519 -24.823 -10.093 1.00 12.13 O ATOM 237 CB PHE A 16 0.199 -22.777 -9.667 1.00 61.11 C ATOM 238 CG PHE A 16 1.069 -21.563 -9.504 1.00 34.32 C ATOM 239 CD1 PHE A 16 0.656 -20.330 -9.982 1.00 62.03 C ATOM 240 CD2 PHE A 16 2.298 -21.655 -8.871 1.00 70.35 C ATOM 241 CE1 PHE A 16 1.455 -19.212 -9.834 1.00 52.20 C ATOM 242 CE2 PHE A 16 3.101 -20.540 -8.720 1.00 32.41 C ATOM 243 CZ PHE A 16 2.678 -19.317 -9.201 1.00 10.20 C ATOM 0 H PHE A 16 -1.080 -21.510 -7.980 1.00 3.22 H new ATOM 0 HA PHE A 16 -1.401 -21.782 -10.701 1.00 72.34 H new ATOM 0 HB2 PHE A 16 0.318 -23.419 -8.794 1.00 61.11 H new ATOM 0 HB3 PHE A 16 0.542 -23.346 -10.531 1.00 61.11 H new ATOM 0 HD1 PHE A 16 -0.301 -20.241 -10.476 1.00 62.03 H new ATOM 0 HD2 PHE A 16 2.633 -22.609 -8.491 1.00 70.35 H new ATOM 0 HE1 PHE A 16 1.123 -18.257 -10.213 1.00 52.20 H new ATOM 0 HE2 PHE A 16 4.058 -20.625 -8.226 1.00 32.41 H new ATOM 0 HZ PHE A 16 3.302 -18.444 -9.082 1.00 10.20 H new TER 253 PHE A 16