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=-0.00234 K(o=-0.0023,f=-1.3) USER MOD Single : A 6 THR OG1 : rot 89:sc= 1.1 USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.919 K(o=0.92,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 -9.670 2.932 4.024 1.00 0.00 C HETATM 2 O ACE A 0 -9.028 2.517 3.060 1.00 0.00 O HETATM 3 CH3 ACE A 0 -11.071 2.479 4.250 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.141 1.982 5.218 1.00 0.00 H new HETATM 0 H2 ACE A 0 -11.739 3.340 4.235 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.360 1.782 3.463 1.00 0.00 H new ATOM 7 N TRP A 1 -9.205 3.788 4.923 1.00 0.00 N ATOM 8 CA TRP A 1 -7.821 4.230 4.891 1.00 0.00 C ATOM 9 C TRP A 1 -6.928 3.001 5.076 1.00 0.00 C ATOM 10 O TRP A 1 -5.959 2.818 4.341 1.00 0.00 O ATOM 11 CB TRP A 1 -7.568 5.316 5.937 1.00 0.00 C ATOM 12 CG TRP A 1 -7.902 6.731 5.460 1.00 0.00 C ATOM 13 CD1 TRP A 1 -8.943 7.497 5.812 1.00 0.00 C ATOM 14 CD2 TRP A 1 -7.142 7.522 4.522 1.00 0.00 C ATOM 15 NE1 TRP A 1 -8.911 8.720 5.173 1.00 0.00 N ATOM 16 CE2 TRP A 1 -7.781 8.736 4.363 1.00 0.00 C ATOM 17 CE3 TRP A 1 -5.955 7.224 3.831 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -7.308 9.747 3.517 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -5.496 8.244 2.990 1.00 0.00 C ATOM 20 CH2 TRP A 1 -6.126 9.470 2.818 1.00 0.00 C ATOM 0 H TRP A 1 -9.763 4.187 5.678 1.00 0.00 H new ATOM 0 HA TRP A 1 -7.585 4.690 3.932 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -8.159 5.094 6.826 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -6.520 5.282 6.235 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -9.711 7.195 6.509 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -9.591 9.473 5.276 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -5.438 6.282 3.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -7.826 10.688 3.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -4.587 8.065 2.435 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -5.706 10.206 2.148 1.00 0.00 H new ATOM 31 N ILE A 2 -7.287 2.191 6.061 1.00 0.00 N ATOM 32 CA ILE A 2 -6.479 1.036 6.411 1.00 0.00 C ATOM 33 C ILE A 2 -6.452 0.061 5.232 1.00 0.00 C ATOM 34 O ILE A 2 -5.475 -0.659 5.040 1.00 0.00 O ATOM 35 CB ILE A 2 -6.976 0.410 7.716 1.00 0.00 C ATOM 36 CG1 ILE A 2 -5.955 -0.586 8.270 1.00 0.00 C ATOM 37 CG2 ILE A 2 -8.355 -0.226 7.528 1.00 0.00 C ATOM 38 CD1 ILE A 2 -4.650 0.118 8.645 1.00 0.00 C ATOM 0 H ILE A 2 -8.127 2.312 6.628 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.448 1.336 6.600 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.086 1.203 8.456 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.368 -1.086 9.146 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.755 -1.358 7.527 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.685 -0.664 8.470 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.067 0.536 7.213 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.296 -1.004 6.767 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.942 -0.613 9.036 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.227 0.596 7.761 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.849 0.873 9.405 1.00 0.00 H new ATOM 50 N GLN A 3 -7.539 0.071 4.474 1.00 0.00 N ATOM 51 CA GLN A 3 -7.647 -0.794 3.311 1.00 0.00 C ATOM 52 C GLN A 3 -6.747 -0.282 2.184 1.00 0.00 C ATOM 53 O GLN A 3 -5.928 -1.030 1.653 1.00 0.00 O ATOM 54 CB GLN A 3 -9.100 -0.905 2.844 1.00 0.00 C ATOM 55 CG GLN A 3 -9.876 -1.906 3.703 1.00 0.00 C ATOM 56 CD GLN A 3 -11.369 -1.876 3.365 1.00 0.00 C ATOM 57 OE1 GLN A 3 -12.010 -0.840 3.364 1.00 0.00 O ATOM 58 NE2 GLN A 3 -11.882 -3.069 3.079 1.00 0.00 N ATOM 0 H GLN A 3 -8.352 0.664 4.642 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.312 -1.793 3.592 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.579 0.073 2.897 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.128 -1.218 1.800 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.483 -2.910 3.543 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.733 -1.673 4.758 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -11.288 -3.898 3.099 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.870 -3.155 2.840 1.00 0.00 H new HETATM 67 N DIV A 4 -6.930 0.987 1.853 1.00 0.00 N HETATM 68 CA DIV A 4 -6.023 1.662 0.941 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.282 1.187 -0.490 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.714 1.453 -0.957 1.00 0.00 C HETATM 71 CB2 DIV A 4 -6.275 3.165 1.049 1.00 0.00 C HETATM 72 C DIV A 4 -4.550 1.404 1.264 1.00 0.00 C HETATM 73 O DIV A 4 -3.758 1.100 0.374 1.00 0.00 O HETATM 0 HG13 DIV A 4 -8.413 0.931 -0.303 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.915 2.524 -0.922 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -7.836 1.094 -1.979 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -7.309 3.381 0.779 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -6.091 3.492 2.072 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -5.605 3.696 0.373 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.587 1.687 -1.164 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -6.077 0.118 -0.555 1.00 0.00 H new ATOM 83 N ILE A 5 -4.227 1.537 2.543 1.00 0.00 N ATOM 84 CA ILE A 5 -2.861 1.331 2.995 1.00 0.00 C ATOM 85 C ILE A 5 -2.459 -0.124 2.743 1.00 0.00 C ATOM 86 O ILE A 5 -1.515 -0.391 2.001 1.00 0.00 O ATOM 87 CB ILE A 5 -2.708 1.769 4.453 1.00 0.00 C ATOM 88 CG1 ILE A 5 -2.687 3.294 4.568 1.00 0.00 C ATOM 89 CG2 ILE A 5 -1.472 1.129 5.089 1.00 0.00 C ATOM 90 CD1 ILE A 5 -3.151 3.745 5.955 1.00 0.00 C ATOM 0 H ILE A 5 -4.887 1.785 3.280 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.172 1.955 2.425 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.577 1.417 5.009 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.679 3.663 4.380 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.333 3.729 3.805 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.385 1.456 6.125 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.567 0.044 5.058 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.582 1.431 4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.127 4.833 6.011 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.168 3.395 6.130 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.489 3.328 6.714 1.00 0.00 H new ATOM 102 N THR A 6 -3.196 -1.026 3.375 1.00 0.00 N ATOM 103 CA THR A 6 -2.811 -2.426 3.393 1.00 0.00 C ATOM 104 C THR A 6 -2.600 -2.940 1.968 1.00 0.00 C ATOM 105 O THR A 6 -1.646 -3.670 1.701 1.00 0.00 O ATOM 106 CB THR A 6 -3.881 -3.201 4.166 1.00 0.00 C ATOM 107 OG1 THR A 6 -3.753 -2.727 5.504 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.565 -4.694 4.266 1.00 0.00 C ATOM 0 H THR A 6 -4.058 -0.814 3.878 1.00 0.00 H new ATOM 0 HA THR A 6 -1.857 -2.567 3.900 1.00 0.00 H new ATOM 0 HB THR A 6 -4.848 -3.068 3.681 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.320 -1.938 5.627 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.355 -5.197 4.824 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.500 -5.120 3.265 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.614 -4.831 4.781 1.00 0.00 H new HETATM 116 N AIB A 7 -3.505 -2.539 1.088 1.00 0.00 N HETATM 117 CA AIB A 7 -3.457 -2.985 -0.294 1.00 0.00 C HETATM 118 C AIB A 7 -2.217 -2.486 -1.039 1.00 0.00 C HETATM 119 O AIB A 7 -1.646 -3.208 -1.855 1.00 0.00 O HETATM 120 CB1 AIB A 7 -4.707 -2.490 -1.022 1.00 0.00 C HETATM 121 CB2 AIB A 7 -3.474 -4.513 -0.325 1.00 0.00 C HETATM 0 H AIB A 7 -4.277 -1.909 1.306 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -4.678 -2.821 -2.060 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -5.595 -2.895 -0.537 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -4.740 -1.401 -0.989 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -3.438 -4.856 -1.359 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -2.609 -4.898 0.215 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -4.387 -4.876 0.147 1.00 0.00 H new ATOM 129 N LEU A 8 -1.837 -1.255 -0.732 1.00 0.00 N ATOM 130 CA LEU A 8 -0.762 -0.600 -1.458 1.00 0.00 C ATOM 131 C LEU A 8 0.578 -0.967 -0.816 1.00 0.00 C ATOM 132 O LEU A 8 1.625 -0.864 -1.453 1.00 0.00 O ATOM 133 CB LEU A 8 -1.011 0.907 -1.541 1.00 0.00 C ATOM 134 CG LEU A 8 -2.237 1.341 -2.348 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.574 2.810 -2.086 1.00 0.00 C ATOM 136 CD2 LEU A 8 -2.043 1.055 -3.837 1.00 0.00 C ATOM 0 H LEU A 8 -2.254 -0.693 0.010 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.730 -0.951 -2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.112 1.295 -0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.129 1.377 -1.976 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.091 0.750 -2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.449 3.093 -2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.786 2.951 -1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.728 3.434 -2.373 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.929 1.373 -4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.173 1.602 -4.202 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.888 -0.014 -3.985 1.00 0.00 H new HETATM 148 N AIB A 9 0.500 -1.389 0.437 1.00 0.00 N HETATM 149 CA AIB A 9 1.688 -1.487 1.268 1.00 0.00 C HETATM 150 C AIB A 9 2.841 -2.220 0.581 1.00 0.00 C HETATM 151 O AIB A 9 3.949 -1.693 0.487 1.00 0.00 O HETATM 152 CB1 AIB A 9 1.333 -2.222 2.561 1.00 0.00 C HETATM 153 CB2 AIB A 9 2.148 -0.079 1.646 1.00 0.00 C HETATM 0 H AIB A 9 -0.367 -1.667 0.897 1.00 0.00 H new HETATM 0 HB11 AIB A 9 2.219 -2.300 3.190 1.00 0.00 H new HETATM 0 HB12 AIB A 9 0.558 -1.670 3.092 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.968 -3.221 2.323 1.00 0.00 H new HETATM 0 HB21 AIB A 9 3.039 -0.143 2.270 1.00 0.00 H new HETATM 0 HB22 AIB A 9 2.378 0.484 0.741 1.00 0.00 H new HETATM 0 HB23 AIB A 9 1.355 0.427 2.197 1.00 0.00 H new HETATM 161 N HYP A 10 2.533 -3.456 0.104 1.00 0.00 N HETATM 162 CA HYP A 10 3.569 -4.350 -0.383 1.00 0.00 C HETATM 163 C HYP A 10 4.071 -3.908 -1.759 1.00 0.00 C HETATM 164 O HYP A 10 5.134 -4.340 -2.204 1.00 0.00 O HETATM 165 CB HYP A 10 2.925 -5.727 -0.401 1.00 0.00 C HETATM 166 CG HYP A 10 1.423 -5.485 -0.368 1.00 0.00 C HETATM 167 CD HYP A 10 1.194 -4.033 0.018 1.00 0.00 C HETATM 168 OD1 HYP A 10 0.901 -6.297 0.766 1.00 0.00 O HETATM 0 HD23 HYP A 10 0.667 -3.955 0.969 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.587 -3.517 -0.726 1.00 0.00 H new HETATM 0 HG HYP A 10 0.956 -5.726 -1.323 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -0.069 -6.177 0.835 1.00 0.00 H new HETATM 0 HB3 HYP A 10 3.212 -6.281 -1.295 1.00 0.00 H new HETATM 0 HB2 HYP A 10 3.244 -6.319 0.457 1.00 0.00 H new HETATM 0 HA HYP A 10 4.457 -4.348 0.249 1.00 0.00 H new ATOM 176 N GLN A 11 3.284 -3.052 -2.394 1.00 0.00 N ATOM 177 CA GLN A 11 3.558 -2.660 -3.767 1.00 0.00 C ATOM 178 C GLN A 11 4.496 -1.451 -3.796 1.00 0.00 C ATOM 179 O GLN A 11 5.283 -1.295 -4.729 1.00 0.00 O ATOM 180 CB GLN A 11 2.260 -2.365 -4.522 1.00 0.00 C ATOM 181 CG GLN A 11 1.343 -3.590 -4.533 1.00 0.00 C ATOM 182 CD GLN A 11 0.077 -3.319 -5.349 1.00 0.00 C ATOM 183 OE1 GLN A 11 0.093 -3.256 -6.568 1.00 0.00 O ATOM 184 NE2 GLN A 11 -1.018 -3.160 -4.611 1.00 0.00 N ATOM 0 H GLN A 11 2.457 -2.619 -1.984 1.00 0.00 H new ATOM 0 HA GLN A 11 4.052 -3.491 -4.271 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.746 -1.525 -4.055 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.489 -2.069 -5.546 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.875 -4.443 -4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.072 -3.855 -3.511 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.962 -3.225 -3.595 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.914 -2.973 -5.061 1.00 0.00 H new HETATM 193 N AIB A 12 4.382 -0.628 -2.765 1.00 0.00 N HETATM 194 CA AIB A 12 4.965 0.702 -2.801 1.00 0.00 C HETATM 195 C AIB A 12 6.447 0.696 -3.181 1.00 0.00 C HETATM 196 O AIB A 12 6.867 1.432 -4.073 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.808 1.352 -1.426 1.00 0.00 C HETATM 198 CB2 AIB A 12 4.196 1.555 -3.810 1.00 0.00 C HETATM 0 H AIB A 12 3.894 -0.856 -1.899 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.243 2.351 -1.444 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.750 1.422 -1.175 1.00 0.00 H new HETATM 0 HB13 AIB A 12 5.319 0.747 -0.677 1.00 0.00 H new HETATM 0 HB21 AIB A 12 4.627 2.556 -3.844 1.00 0.00 H new HETATM 0 HB22 AIB A 12 4.262 1.098 -4.797 1.00 0.00 H new HETATM 0 HB23 AIB A 12 3.150 1.620 -3.509 1.00 0.00 H new HETATM 206 N HYP A 13 7.219 -0.167 -2.467 1.00 0.00 N HETATM 207 CA HYP A 13 8.669 -0.114 -2.545 1.00 0.00 C HETATM 208 C HYP A 13 9.169 -0.705 -3.865 1.00 0.00 C HETATM 209 O HYP A 13 10.166 -0.245 -4.417 1.00 0.00 O HETATM 210 CB HYP A 13 9.157 -0.883 -1.328 1.00 0.00 C HETATM 211 CG HYP A 13 7.980 -1.729 -0.870 1.00 0.00 C HETATM 212 CD HYP A 13 6.733 -1.212 -1.571 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.792 -1.424 0.576 1.00 0.00 O HETATM 0 HD23 HYP A 13 6.012 -0.817 -0.856 1.00 0.00 H new HETATM 0 HD22 HYP A 13 6.231 -2.006 -2.124 1.00 0.00 H new HETATM 0 HG HYP A 13 8.145 -2.788 -1.070 1.00 0.00 H new HETATM 0 HD1 HYP A 13 7.039 -1.945 0.925 1.00 0.00 H new HETATM 0 HB3 HYP A 13 10.013 -1.509 -1.579 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.479 -0.203 -0.540 1.00 0.00 H new HETATM 0 HA HYP A 13 9.054 0.906 -2.536 1.00 0.00 H new HETATM 221 N AIB A 14 8.452 -1.717 -4.333 1.00 0.00 N HETATM 222 CA AIB A 14 9.053 -2.728 -5.187 1.00 0.00 C HETATM 223 C AIB A 14 9.749 -2.137 -6.413 1.00 0.00 C HETATM 224 O AIB A 14 10.915 -2.430 -6.672 1.00 0.00 O HETATM 225 CB1 AIB A 14 7.965 -3.698 -5.651 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.072 -3.526 -4.372 1.00 0.00 C HETATM 0 H AIB A 14 7.461 -1.858 -4.137 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.407 -4.460 -6.293 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.508 -4.174 -4.784 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.204 -3.152 -6.208 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.528 -4.287 -5.005 1.00 0.00 H new HETATM 0 HB22 AIB A 14 10.845 -2.854 -3.998 1.00 0.00 H new HETATM 0 HB23 AIB A 14 9.570 -4.006 -3.532 1.00 0.00 H new ATOM 234 N PRO A 15 8.985 -1.293 -7.157 1.00 0.00 N ATOM 235 CA PRO A 15 9.395 -0.890 -8.492 1.00 0.00 C ATOM 236 C PRO A 15 10.529 0.136 -8.429 1.00 0.00 C ATOM 237 O PRO A 15 11.227 0.356 -9.418 1.00 0.00 O ATOM 238 CB PRO A 15 8.135 -0.345 -9.143 1.00 0.00 C ATOM 239 CG PRO A 15 7.179 -0.032 -8.004 1.00 0.00 C ATOM 240 CD PRO A 15 7.713 -0.702 -6.749 1.00 0.00 C ATOM 0 HA PRO A 15 9.802 -1.716 -9.075 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.353 0.549 -9.727 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.702 -1.075 -9.827 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.100 1.045 -7.857 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.178 -0.397 -8.235 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.852 0.019 -5.944 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.023 -1.462 -6.381 1.00 0.00 H new HETATM 248 N PHL A 16 10.676 0.737 -7.258 1.00 0.00 N HETATM 249 CA PHL A 16 11.727 1.719 -7.048 1.00 0.00 C HETATM 250 C PHL A 16 12.933 1.090 -6.346 1.00 0.00 C HETATM 251 O PHL A 16 13.991 2.026 -6.163 1.00 0.00 O HETATM 252 CB PHL A 16 11.144 2.813 -6.151 1.00 0.00 C HETATM 253 CG PHL A 16 9.815 3.384 -6.650 1.00 0.00 C HETATM 254 CD1 PHL A 16 9.780 4.137 -7.782 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.668 3.137 -5.962 1.00 0.00 C HETATM 256 CE1 PHL A 16 8.547 4.667 -8.245 1.00 0.00 C HETATM 257 CE2 PHL A 16 7.435 3.667 -6.425 1.00 0.00 C HETATM 258 CZ PHL A 16 7.400 4.421 -7.556 1.00 0.00 C HETATM 0 HZ PHL A 16 6.453 4.828 -7.911 1.00 0.00 H new HETATM 0 HO PHL A 16 14.741 1.587 -5.710 1.00 0.00 H new HETATM 0 HE2 PHL A 16 6.516 3.469 -5.873 1.00 0.00 H new HETATM 0 HE1 PHL A 16 8.519 5.271 -9.152 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.695 2.532 -5.055 1.00 0.00 H new HETATM 0 HD1 PHL A 16 10.699 4.334 -8.334 1.00 0.00 H new HETATM 0 HC2 PHL A 16 12.625 0.697 -5.377 1.00 0.00 H new HETATM 0 HC1 PHL A 16 13.294 0.245 -6.932 1.00 0.00 H new HETATM 0 HB3 PHL A 16 11.001 2.409 -5.149 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.868 3.624 -6.067 1.00 0.00 H new HETATM 0 HA PHL A 16 12.063 2.114 -8.006 1.00 0.00 H new TER 271 PHL A 16