USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 hydrogens (66 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 NoAdj-H: A 4 DIV H2 : A 4 DIV N : A 3 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DIV H : A 4 DIV N : A 3 GLN C :(H bumps) USER MOD NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 AIB C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 AIB C :(H bumps) USER MOD NoAdj-H: A 16 PHL H2 : A 16 PHL N : A 15 PRO C :(H bumps) USER MOD NoAdj-H: A 16 PHL H : A 16 PHL N : A 15 PRO C :(H bumps) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 6 THR OG1 : rot 82:sc= 0.921 USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 PHL O : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.662 -1.913 -0.948 1.00 0.00 C HETATM 2 O ACE A 0 -10.629 -1.873 -1.619 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.528 -3.168 -0.935 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.600 -3.550 0.083 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.525 -2.926 -1.303 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.079 -3.927 -1.576 1.00 0.00 H new ATOM 7 N TRP A 1 -12.096 -0.906 -0.178 1.00 0.00 N ATOM 8 CA TRP A 1 -11.327 0.358 0.018 1.00 0.00 C ATOM 9 C TRP A 1 -10.183 0.239 1.080 1.00 0.00 C ATOM 10 O TRP A 1 -9.072 0.722 0.835 1.00 0.00 O ATOM 11 CB TRP A 1 -12.319 1.519 0.317 1.00 0.00 C ATOM 12 CG TRP A 1 -11.851 2.888 -0.194 1.00 0.00 C ATOM 13 CD1 TRP A 1 -12.136 3.413 -1.476 1.00 0.00 C ATOM 14 CD2 TRP A 1 -11.110 3.864 0.448 1.00 0.00 C ATOM 15 NE1 TRP A 1 -11.597 4.699 -1.647 1.00 0.00 N ATOM 16 CE2 TRP A 1 -10.963 4.960 -0.443 1.00 0.00 C ATOM 17 CE3 TRP A 1 -10.550 3.920 1.750 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -10.262 6.120 -0.033 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -9.860 5.072 2.130 1.00 0.00 C ATOM 20 CH2 TRP A 1 -9.720 6.157 1.252 1.00 0.00 C ATOM 0 H TRP A 1 -12.981 -0.931 0.328 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.798 0.580 -0.909 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -13.283 1.285 -0.134 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -12.477 1.579 1.394 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -12.700 2.888 -2.233 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -11.658 5.301 -2.468 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -10.655 3.089 2.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -10.149 6.960 -0.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -9.426 5.129 3.117 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -9.183 7.036 1.576 1.00 0.00 H new ATOM 31 N ILE A 2 -10.434 -0.445 2.222 1.00 0.00 N ATOM 32 CA ILE A 2 -9.356 -0.984 3.104 1.00 0.00 C ATOM 33 C ILE A 2 -8.426 -2.031 2.413 1.00 0.00 C ATOM 34 O ILE A 2 -7.214 -1.932 2.598 1.00 0.00 O ATOM 35 CB ILE A 2 -9.923 -1.461 4.496 1.00 0.00 C ATOM 36 CG1 ILE A 2 -8.826 -1.740 5.578 1.00 0.00 C ATOM 37 CG2 ILE A 2 -10.897 -2.668 4.413 1.00 0.00 C ATOM 38 CD1 ILE A 2 -8.434 -0.523 6.428 1.00 0.00 C ATOM 0 H ILE A 2 -11.376 -0.640 2.560 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.691 -0.146 3.310 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.498 -0.594 4.822 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.182 -2.529 6.241 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.934 -2.120 5.081 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.238 -2.930 5.415 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -11.755 -2.402 3.795 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.382 -3.521 3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.669 -0.813 7.148 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.043 0.262 5.781 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.311 -0.152 6.959 1.00 0.00 H new ATOM 50 N GLN A 3 -8.950 -2.975 1.603 1.00 0.00 N ATOM 51 CA GLN A 3 -8.122 -3.843 0.717 1.00 0.00 C ATOM 52 C GLN A 3 -7.157 -3.085 -0.242 1.00 0.00 C ATOM 53 O GLN A 3 -5.998 -3.489 -0.334 1.00 0.00 O ATOM 54 CB GLN A 3 -9.035 -4.805 -0.098 1.00 0.00 C ATOM 55 CG GLN A 3 -9.703 -5.958 0.685 1.00 0.00 C ATOM 56 CD GLN A 3 -8.795 -7.195 0.860 1.00 0.00 C ATOM 57 OE1 GLN A 3 -7.861 -7.200 1.660 1.00 0.00 O ATOM 58 NE2 GLN A 3 -9.046 -8.262 0.114 1.00 0.00 N ATOM 0 H GLN A 3 -9.951 -3.162 1.539 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.475 -4.402 1.393 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.820 -4.213 -0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.440 -5.239 -0.902 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.000 -5.594 1.669 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -10.614 -6.257 0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.822 -8.251 -0.547 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.463 -9.094 0.202 1.00 0.00 H new HETATM 67 N DIV A 4 -7.617 -2.006 -0.925 1.00 0.00 N HETATM 68 CA DIV A 4 -6.811 -1.141 -1.829 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.314 -1.985 -3.048 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.310 -2.525 -4.092 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.789 -0.037 -2.334 1.00 0.00 C HETATM 72 C DIV A 4 -5.612 -0.439 -1.069 1.00 0.00 C HETATM 73 O DIV A 4 -4.447 -0.601 -1.449 1.00 0.00 O HETATM 0 HG13 DIV A 4 -8.029 -3.182 -3.603 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.837 -1.692 -4.557 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.769 -3.083 -4.856 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.619 -0.502 -2.865 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -8.173 0.526 -1.483 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -7.260 0.638 -3.007 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.587 -1.375 -3.584 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.776 -2.843 -2.645 1.00 0.00 H new ATOM 83 N ILE A 5 -5.881 0.295 0.035 1.00 0.00 N ATOM 84 CA ILE A 5 -4.819 0.857 0.930 1.00 0.00 C ATOM 85 C ILE A 5 -3.909 -0.229 1.619 1.00 0.00 C ATOM 86 O ILE A 5 -2.754 0.082 1.923 1.00 0.00 O ATOM 87 CB ILE A 5 -5.456 1.912 1.914 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.202 3.098 1.215 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.469 2.492 2.963 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.357 4.018 0.313 1.00 0.00 C ATOM 0 H ILE A 5 -6.829 0.518 0.337 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.100 1.388 0.307 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.197 1.304 2.433 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.011 2.683 0.613 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.663 3.712 1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.991 3.208 3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.075 1.683 3.578 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.647 2.992 2.451 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.992 4.797 -0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.564 4.477 0.903 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.917 3.432 -0.494 1.00 0.00 H new ATOM 102 N THR A 6 -4.390 -1.473 1.826 1.00 0.00 N ATOM 103 CA THR A 6 -3.568 -2.610 2.322 1.00 0.00 C ATOM 104 C THR A 6 -2.613 -3.212 1.254 1.00 0.00 C ATOM 105 O THR A 6 -1.463 -3.462 1.613 1.00 0.00 O ATOM 106 CB THR A 6 -4.468 -3.660 3.033 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.140 -3.044 4.127 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.735 -4.885 3.608 1.00 0.00 C ATOM 0 H THR A 6 -5.364 -1.724 1.654 1.00 0.00 H new ATOM 0 HA THR A 6 -2.882 -2.213 3.070 1.00 0.00 H new ATOM 0 HB THR A 6 -5.136 -4.017 2.249 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.935 -2.574 3.800 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.456 -5.552 4.081 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.225 -5.414 2.803 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.004 -4.558 4.348 1.00 0.00 H new HETATM 116 N AIB A 7 -3.022 -3.435 -0.017 1.00 0.00 N HETATM 117 CA AIB A 7 -2.081 -3.745 -1.151 1.00 0.00 C HETATM 118 C AIB A 7 -0.930 -2.679 -1.345 1.00 0.00 C HETATM 119 O AIB A 7 0.235 -3.019 -1.589 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.940 -3.763 -2.443 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.510 -5.183 -0.977 1.00 0.00 C HETATM 0 H AIB A 7 -4.002 -3.409 -0.297 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.304 -3.984 -3.300 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.711 -4.528 -2.357 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.409 -2.789 -2.581 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.829 -5.406 -1.798 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.972 -5.249 -0.031 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.329 -5.902 -0.979 1.00 0.00 H new ATOM 129 N LEU A 8 -1.266 -1.380 -1.215 1.00 0.00 N ATOM 130 CA LEU A 8 -0.296 -0.259 -1.259 1.00 0.00 C ATOM 131 C LEU A 8 0.525 0.000 0.050 1.00 0.00 C ATOM 132 O LEU A 8 1.522 0.725 -0.035 1.00 0.00 O ATOM 133 CB LEU A 8 -1.075 0.997 -1.738 1.00 0.00 C ATOM 134 CG LEU A 8 -1.457 0.993 -3.251 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.729 1.819 -3.527 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.282 1.445 -4.144 1.00 0.00 C ATOM 0 H LEU A 8 -2.228 -1.073 -1.075 1.00 0.00 H new ATOM 0 HA LEU A 8 0.495 -0.532 -1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.987 1.089 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.472 1.881 -1.532 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.682 -0.040 -3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.958 1.789 -4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.564 1.401 -2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.566 2.852 -3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.591 1.427 -5.189 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.014 2.458 -3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.562 0.770 -4.004 1.00 0.00 H new HETATM 148 N AIB A 9 0.160 -0.572 1.231 1.00 0.00 N HETATM 149 CA AIB A 9 0.943 -0.487 2.508 1.00 0.00 C HETATM 150 C AIB A 9 2.405 -1.100 2.373 1.00 0.00 C HETATM 151 O AIB A 9 3.353 -0.362 2.655 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.128 -1.235 3.600 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.959 1.003 2.984 1.00 0.00 C HETATM 0 H AIB A 9 -0.698 -1.114 1.330 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.666 -1.195 4.547 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.846 -0.760 3.716 1.00 0.00 H new HETATM 0 HB13 AIB A 9 -0.009 -2.275 3.304 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.525 1.082 3.912 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.426 1.624 2.220 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.063 1.342 3.152 1.00 0.00 H new HETATM 161 N HYP A 10 2.696 -2.360 1.898 1.00 0.00 N HETATM 162 CA HYP A 10 4.065 -2.782 1.485 1.00 0.00 C HETATM 163 C HYP A 10 4.699 -2.089 0.231 1.00 0.00 C HETATM 164 O HYP A 10 5.896 -2.298 0.008 1.00 0.00 O HETATM 165 CB HYP A 10 3.925 -4.305 1.300 1.00 0.00 C HETATM 166 CG HYP A 10 2.464 -4.526 0.922 1.00 0.00 C HETATM 167 CD HYP A 10 1.722 -3.448 1.713 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.017 -5.824 1.299 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.376 -3.833 2.672 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.842 -3.100 1.173 1.00 0.00 H new HETATM 0 HG HYP A 10 2.298 -4.461 -0.153 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.077 -5.933 1.044 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.594 -4.671 0.521 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.181 -4.839 2.215 1.00 0.00 H new HETATM 0 HA HYP A 10 4.780 -2.471 2.246 1.00 0.00 H new ATOM 176 N GLN A 11 3.967 -1.241 -0.531 1.00 0.00 N ATOM 177 CA GLN A 11 4.564 -0.331 -1.546 1.00 0.00 C ATOM 178 C GLN A 11 4.893 1.115 -1.053 1.00 0.00 C ATOM 179 O GLN A 11 5.225 1.949 -1.894 1.00 0.00 O ATOM 180 CB GLN A 11 3.670 -0.270 -2.817 1.00 0.00 C ATOM 181 CG GLN A 11 3.325 -1.625 -3.463 1.00 0.00 C ATOM 182 CD GLN A 11 2.650 -1.495 -4.841 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.199 -0.930 -5.786 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.454 -2.030 -4.999 1.00 0.00 N ATOM 0 H GLN A 11 2.952 -1.166 -0.462 1.00 0.00 H new ATOM 0 HA GLN A 11 5.532 -0.777 -1.774 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.739 0.235 -2.559 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.172 0.348 -3.561 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.238 -2.211 -3.568 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.666 -2.179 -2.795 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.998 -2.499 -4.216 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.986 -1.975 -5.904 1.00 0.00 H new HETATM 193 N AIB A 12 4.876 1.396 0.271 1.00 0.00 N HETATM 194 CA AIB A 12 5.691 2.452 0.954 1.00 0.00 C HETATM 195 C AIB A 12 7.181 1.881 1.154 1.00 0.00 C HETATM 196 O AIB A 12 8.116 2.440 0.558 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.942 2.789 2.284 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.658 3.817 0.204 1.00 0.00 C HETATM 0 H AIB A 12 4.280 0.884 0.921 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.493 3.557 2.827 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.941 3.154 2.055 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.870 1.892 2.898 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.265 4.544 0.744 1.00 0.00 H new HETATM 0 HB22 AIB A 12 6.055 3.689 -0.803 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.630 4.175 0.145 1.00 0.00 H new HETATM 206 N HYP A 13 7.491 0.757 1.891 1.00 0.00 N HETATM 207 CA HYP A 13 8.869 0.223 2.036 1.00 0.00 C HETATM 208 C HYP A 13 9.556 -0.378 0.779 1.00 0.00 C HETATM 209 O HYP A 13 10.763 -0.164 0.643 1.00 0.00 O HETATM 210 CB HYP A 13 8.770 -0.811 3.176 1.00 0.00 C HETATM 211 CG HYP A 13 7.287 -1.122 3.396 1.00 0.00 C HETATM 212 CD HYP A 13 6.516 -0.050 2.632 1.00 0.00 C HETATM 213 OD1 HYP A 13 6.969 -1.084 4.782 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.946 0.575 3.320 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.800 -0.507 1.949 1.00 0.00 H new HETATM 0 HG HYP A 13 7.030 -2.121 3.043 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.017 -1.283 4.905 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.317 -1.718 2.918 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.218 -0.418 4.089 1.00 0.00 H new HETATM 0 HA HYP A 13 9.532 1.064 2.238 1.00 0.00 H new HETATM 221 N AIB A 14 8.855 -1.130 -0.112 1.00 0.00 N HETATM 222 CA AIB A 14 9.452 -1.727 -1.352 1.00 0.00 C HETATM 223 C AIB A 14 10.136 -0.660 -2.312 1.00 0.00 C HETATM 224 O AIB A 14 11.277 -0.898 -2.727 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.337 -2.502 -2.102 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.476 -2.814 -0.907 1.00 0.00 C HETATM 0 H AIB A 14 7.864 -1.342 0.003 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.749 -2.945 -3.009 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.945 -3.290 -1.458 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.532 -1.816 -2.367 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.929 -3.269 -1.788 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.252 -2.354 -0.296 1.00 0.00 H new HETATM 0 HB23 AIB A 14 9.963 -3.581 -0.326 1.00 0.00 H new ATOM 234 N PRO A 15 9.570 0.545 -2.643 1.00 0.00 N ATOM 235 CA PRO A 15 10.362 1.681 -3.180 1.00 0.00 C ATOM 236 C PRO A 15 11.315 2.420 -2.202 1.00 0.00 C ATOM 237 O PRO A 15 12.335 2.933 -2.669 1.00 0.00 O ATOM 238 CB PRO A 15 9.294 2.590 -3.808 1.00 0.00 C ATOM 239 CG PRO A 15 8.010 2.311 -3.029 1.00 0.00 C ATOM 240 CD PRO A 15 8.159 0.906 -2.431 1.00 0.00 C ATOM 0 HA PRO A 15 11.107 1.314 -3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.578 3.640 -3.732 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.166 2.370 -4.868 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.864 3.053 -2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.140 2.364 -3.684 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.906 0.900 -1.371 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.493 0.196 -2.922 1.00 0.00 H new HETATM 248 N PHL A 16 10.988 2.496 -0.897 1.00 0.00 N HETATM 249 CA PHL A 16 11.734 3.361 0.056 1.00 0.00 C HETATM 250 C PHL A 16 12.358 2.513 1.189 1.00 0.00 C HETATM 251 O PHL A 16 13.370 3.245 1.871 1.00 0.00 O HETATM 252 CB PHL A 16 10.792 4.462 0.608 1.00 0.00 C HETATM 253 CG PHL A 16 10.103 5.405 -0.406 1.00 0.00 C HETATM 254 CD1 PHL A 16 10.812 6.029 -1.442 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.726 5.630 -0.300 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.150 6.840 -2.364 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.064 6.437 -1.223 1.00 0.00 C HETATM 258 CZ PHL A 16 8.780 7.043 -2.249 1.00 0.00 C HETATM 0 HZ PHL A 16 8.264 7.681 -2.967 1.00 0.00 H new HETATM 0 HO PHL A 16 13.750 2.691 2.584 1.00 0.00 H new HETATM 0 HE2 PHL A 16 6.988 6.593 -1.141 1.00 0.00 H new HETATM 0 HE1 PHL A 16 10.706 7.314 -3.173 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.165 5.169 0.513 1.00 0.00 H new HETATM 0 HD1 PHL A 16 11.888 5.879 -1.528 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.583 2.213 1.894 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.782 1.599 0.774 1.00 0.00 H new HETATM 0 HB3 PHL A 16 10.012 3.972 1.191 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.368 5.078 1.299 1.00 0.00 H new HETATM 0 HA PHL A 16 12.556 3.850 -0.466 1.00 0.00 H new TER 271 PHL A 16