USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, 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 Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 6 THR OG1 : rot 85:sc= 0.932 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 -11.562 -1.607 -1.131 1.00 0.00 C HETATM 2 O ACE A 0 -10.464 -1.648 -1.688 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.498 -2.813 -1.201 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.703 -3.173 -0.193 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.433 -2.521 -1.679 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.026 -3.606 -1.781 1.00 0.00 H new ATOM 7 N TRP A 1 -11.998 -0.563 -0.403 1.00 0.00 N ATOM 8 CA TRP A 1 -11.118 0.586 -0.032 1.00 0.00 C ATOM 9 C TRP A 1 -10.031 0.222 1.029 1.00 0.00 C ATOM 10 O TRP A 1 -8.878 0.623 0.858 1.00 0.00 O ATOM 11 CB TRP A 1 -11.976 1.809 0.405 1.00 0.00 C ATOM 12 CG TRP A 1 -11.181 3.095 0.711 1.00 0.00 C ATOM 13 CD1 TRP A 1 -10.927 3.606 2.005 1.00 0.00 C ATOM 14 CD2 TRP A 1 -10.440 3.889 -0.150 1.00 0.00 C ATOM 15 NE1 TRP A 1 -10.038 4.694 1.972 1.00 0.00 N ATOM 16 CE2 TRP A 1 -9.741 4.848 0.629 1.00 0.00 C ATOM 17 CE3 TRP A 1 -10.261 3.841 -1.556 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -8.856 5.761 0.005 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -9.393 4.759 -2.149 1.00 0.00 C ATOM 20 CH2 TRP A 1 -8.700 5.704 -1.380 1.00 0.00 C ATOM 0 H TRP A 1 -12.953 -0.481 -0.055 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.559 0.858 -0.927 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.697 2.026 -0.383 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -12.546 1.534 1.292 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -11.363 3.208 2.909 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -9.691 5.244 2.758 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -10.785 3.110 -2.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -8.312 6.488 0.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -9.253 4.741 -3.220 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -8.034 6.400 -1.868 1.00 0.00 H new ATOM 31 N ILE A 2 -10.391 -0.506 2.106 1.00 0.00 N ATOM 32 CA ILE A 2 -9.395 -1.050 3.080 1.00 0.00 C ATOM 33 C ILE A 2 -8.463 -2.169 2.518 1.00 0.00 C ATOM 34 O ILE A 2 -7.281 -2.170 2.873 1.00 0.00 O ATOM 35 CB ILE A 2 -9.975 -1.379 4.501 1.00 0.00 C ATOM 36 CG1 ILE A 2 -10.827 -2.675 4.659 1.00 0.00 C ATOM 37 CG2 ILE A 2 -10.648 -0.163 5.183 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.129 -2.778 3.852 1.00 0.00 C ATOM 0 H ILE A 2 -11.359 -0.736 2.332 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.732 -0.200 3.240 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.062 -1.623 5.044 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.198 -3.524 4.390 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.077 -2.785 5.714 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.027 -0.458 6.161 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.917 0.637 5.304 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -11.474 0.190 4.565 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.613 -3.731 4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.796 -1.963 4.132 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -11.903 -2.713 2.788 1.00 0.00 H new ATOM 50 N GLN A 3 -8.937 -3.062 1.614 1.00 0.00 N ATOM 51 CA GLN A 3 -8.031 -3.914 0.791 1.00 0.00 C ATOM 52 C GLN A 3 -7.023 -3.127 -0.099 1.00 0.00 C ATOM 53 O GLN A 3 -5.855 -3.514 -0.125 1.00 0.00 O ATOM 54 CB GLN A 3 -8.812 -4.932 -0.088 1.00 0.00 C ATOM 55 CG GLN A 3 -9.314 -6.188 0.661 1.00 0.00 C ATOM 56 CD GLN A 3 -9.855 -7.322 -0.238 1.00 0.00 C ATOM 57 OE1 GLN A 3 -9.746 -7.317 -1.465 1.00 0.00 O ATOM 58 NE2 GLN A 3 -10.427 -8.349 0.370 1.00 0.00 N ATOM 0 H GLN A 3 -9.930 -3.213 1.435 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.442 -4.451 1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.669 -4.425 -0.532 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.169 -5.249 -0.909 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -8.495 -6.583 1.263 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -10.102 -5.888 1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -10.518 -8.354 1.386 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -10.777 -9.135 -0.177 1.00 0.00 H new HETATM 67 N DIV A 4 -7.449 -2.055 -0.816 1.00 0.00 N HETATM 68 CA DIV A 4 -6.576 -1.194 -1.670 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.070 -2.068 -2.870 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.058 -2.577 -3.942 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.457 -0.033 -2.227 1.00 0.00 C HETATM 72 C DIV A 4 -5.386 -0.541 -0.849 1.00 0.00 C HETATM 73 O DIV A 4 -4.216 -0.695 -1.208 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.817 -3.202 -3.470 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.538 -1.727 -4.427 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.518 -3.162 -4.686 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.275 -0.447 -2.817 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.865 0.545 -1.397 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.848 0.616 -2.856 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.304 -1.491 -3.387 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.578 -2.943 -2.445 1.00 0.00 H new ATOM 83 N ILE A 5 -5.676 0.146 0.284 1.00 0.00 N ATOM 84 CA ILE A 5 -4.642 0.675 1.229 1.00 0.00 C ATOM 85 C ILE A 5 -3.777 -0.445 1.927 1.00 0.00 C ATOM 86 O ILE A 5 -2.622 -0.168 2.252 1.00 0.00 O ATOM 87 CB ILE A 5 -5.302 1.716 2.218 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.057 2.907 1.536 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.343 2.297 3.291 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.232 3.828 0.619 1.00 0.00 C ATOM 0 H ILE A 5 -6.632 0.353 0.575 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.895 1.214 0.646 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.039 1.082 2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.879 2.495 0.951 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.500 3.520 2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.886 3.001 3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.951 1.487 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.517 2.812 2.800 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.876 4.609 0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.425 4.285 1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.810 3.244 -0.199 1.00 0.00 H new ATOM 102 N THR A 6 -4.295 -1.680 2.121 1.00 0.00 N ATOM 103 CA THR A 6 -3.503 -2.855 2.591 1.00 0.00 C ATOM 104 C THR A 6 -2.507 -3.422 1.533 1.00 0.00 C ATOM 105 O THR A 6 -1.348 -3.613 1.896 1.00 0.00 O ATOM 106 CB THR A 6 -4.455 -3.923 3.214 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.159 -3.346 4.310 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.791 -5.203 3.754 1.00 0.00 C ATOM 0 H THR A 6 -5.278 -1.897 1.957 1.00 0.00 H new ATOM 0 HA THR A 6 -2.836 -2.508 3.380 1.00 0.00 H new ATOM 0 HB THR A 6 -5.089 -4.222 2.379 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.954 -2.879 3.979 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.555 -5.866 4.160 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.265 -5.709 2.945 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.082 -4.942 4.540 1.00 0.00 H new HETATM 116 N AIB A 7 -2.903 -3.683 0.264 1.00 0.00 N HETATM 117 CA AIB A 7 -1.951 -4.032 -0.856 1.00 0.00 C HETATM 118 C AIB A 7 -0.829 -2.946 -1.115 1.00 0.00 C HETATM 119 O AIB A 7 0.336 -3.263 -1.384 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.819 -4.132 -2.140 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.344 -5.449 -0.624 1.00 0.00 C HETATM 0 H AIB A 7 -3.881 -3.662 -0.026 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.184 -4.383 -2.990 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.574 -4.907 -2.009 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.309 -3.176 -2.323 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.660 -5.689 -1.438 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.802 -5.462 0.322 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.145 -6.187 -0.594 1.00 0.00 H new ATOM 129 N LEU A 8 -1.206 -1.656 -1.016 1.00 0.00 N ATOM 130 CA LEU A 8 -0.281 -0.498 -1.100 1.00 0.00 C ATOM 131 C LEU A 8 0.544 -0.182 0.196 1.00 0.00 C ATOM 132 O LEU A 8 1.525 0.556 0.072 1.00 0.00 O ATOM 133 CB LEU A 8 -1.118 0.718 -1.599 1.00 0.00 C ATOM 134 CG LEU A 8 -1.546 0.674 -3.100 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.754 1.584 -3.404 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.376 1.024 -4.039 1.00 0.00 C ATOM 0 H LEU A 8 -2.177 -1.380 -0.873 1.00 0.00 H new ATOM 0 HA LEU A 8 0.512 -0.750 -1.804 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.016 0.794 -0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.540 1.627 -1.431 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.851 -0.355 -3.288 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.006 1.513 -4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.608 1.267 -2.805 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.503 2.616 -3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.715 0.982 -5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.018 2.029 -3.815 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.434 0.309 -3.893 1.00 0.00 H new HETATM 148 N AIB A 9 0.206 -0.726 1.399 1.00 0.00 N HETATM 149 CA AIB A 9 1.011 -0.604 2.661 1.00 0.00 C HETATM 150 C AIB A 9 2.491 -1.168 2.488 1.00 0.00 C HETATM 151 O AIB A 9 3.419 -0.391 2.728 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.255 -1.358 3.794 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.978 0.892 3.118 1.00 0.00 C HETATM 0 H AIB A 9 -0.646 -1.272 1.527 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.822 -1.283 4.722 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.730 -0.912 3.933 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.143 -2.407 3.521 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.557 1.005 4.034 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.407 1.520 2.338 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.053 1.194 3.301 1.00 0.00 H new HETATM 161 N HYP A 10 2.809 -2.426 2.021 1.00 0.00 N HETATM 162 CA HYP A 10 4.178 -2.809 1.566 1.00 0.00 C HETATM 163 C HYP A 10 4.758 -2.121 0.283 1.00 0.00 C HETATM 164 O HYP A 10 5.956 -2.288 0.035 1.00 0.00 O HETATM 165 CB HYP A 10 4.076 -4.340 1.416 1.00 0.00 C HETATM 166 CG HYP A 10 2.607 -4.620 1.110 1.00 0.00 C HETATM 167 CD HYP A 10 1.861 -3.545 1.900 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.222 -5.921 1.541 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.561 -3.914 2.881 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.952 -3.237 1.384 1.00 0.00 H new HETATM 0 HG HYP A 10 2.393 -4.592 0.041 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.276 -6.068 1.332 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.720 -4.700 0.614 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.391 -4.846 2.329 1.00 0.00 H new HETATM 0 HA HYP A 10 4.908 -2.455 2.294 1.00 0.00 H new ATOM 176 N GLN A 11 3.977 -1.314 -0.471 1.00 0.00 N ATOM 177 CA GLN A 11 4.507 -0.410 -1.525 1.00 0.00 C ATOM 178 C GLN A 11 4.769 1.068 -1.086 1.00 0.00 C ATOM 179 O GLN A 11 5.002 1.899 -1.966 1.00 0.00 O ATOM 180 CB GLN A 11 3.583 -0.448 -2.775 1.00 0.00 C ATOM 181 CG GLN A 11 3.288 -1.844 -3.356 1.00 0.00 C ATOM 182 CD GLN A 11 2.576 -1.796 -4.720 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.094 -1.252 -5.698 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.385 -2.350 -4.832 1.00 0.00 N ATOM 0 H GLN A 11 2.963 -1.269 -0.368 1.00 0.00 H new ATOM 0 HA GLN A 11 5.496 -0.804 -1.760 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.635 0.023 -2.516 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.038 0.160 -3.557 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.225 -2.392 -3.462 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.671 -2.401 -2.651 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.954 -2.801 -4.025 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.894 -2.328 -5.726 1.00 0.00 H new HETATM 193 N AIB A 12 4.804 1.378 0.231 1.00 0.00 N HETATM 194 CA AIB A 12 5.606 2.475 0.859 1.00 0.00 C HETATM 195 C AIB A 12 7.113 1.951 1.039 1.00 0.00 C HETATM 196 O AIB A 12 8.012 2.502 0.384 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.872 2.834 2.191 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.546 3.811 0.065 1.00 0.00 C HETATM 0 H AIB A 12 4.258 0.857 0.917 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.411 3.633 2.700 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.857 3.165 1.970 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.835 1.955 2.834 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.148 4.564 0.574 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.935 3.654 -0.941 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.513 4.153 0.005 1.00 0.00 H new HETATM 206 N HYP A 13 7.480 0.880 1.829 1.00 0.00 N HETATM 207 CA HYP A 13 8.881 0.398 1.958 1.00 0.00 C HETATM 208 C HYP A 13 9.569 -0.226 0.709 1.00 0.00 C HETATM 209 O HYP A 13 10.775 -0.018 0.560 1.00 0.00 O HETATM 210 CB HYP A 13 8.836 -0.595 3.134 1.00 0.00 C HETATM 211 CG HYP A 13 7.374 -0.973 3.374 1.00 0.00 C HETATM 212 CD HYP A 13 6.545 0.048 2.598 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.069 -0.932 4.763 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.956 0.662 3.280 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.842 -0.454 1.933 1.00 0.00 H new HETATM 0 HG HYP A 13 7.160 -1.988 3.040 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.129 -1.175 4.899 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.427 -1.482 2.907 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.266 -0.146 4.029 1.00 0.00 H new HETATM 0 HA HYP A 13 9.519 1.268 2.109 1.00 0.00 H new HETATM 221 N AIB A 14 8.866 -1.004 -0.160 1.00 0.00 N HETATM 222 CA AIB A 14 9.461 -1.622 -1.393 1.00 0.00 C HETATM 223 C AIB A 14 10.085 -0.549 -2.388 1.00 0.00 C HETATM 224 O AIB A 14 11.252 -0.723 -2.761 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.362 -2.453 -2.104 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.523 -2.674 -0.944 1.00 0.00 C HETATM 0 H AIB A 14 7.878 -1.223 -0.033 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.776 -2.910 -3.003 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.004 -3.233 -1.432 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.533 -1.801 -2.378 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.970 -3.138 -1.823 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.299 -2.181 -0.359 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.042 -3.440 -0.335 1.00 0.00 H new ATOM 234 N PRO A 15 9.443 0.591 -2.806 1.00 0.00 N ATOM 235 CA PRO A 15 10.163 1.744 -3.408 1.00 0.00 C ATOM 236 C PRO A 15 11.088 2.589 -2.485 1.00 0.00 C ATOM 237 O PRO A 15 12.023 3.207 -3.001 1.00 0.00 O ATOM 238 CB PRO A 15 9.039 2.574 -4.052 1.00 0.00 C ATOM 239 CG PRO A 15 7.767 2.233 -3.278 1.00 0.00 C ATOM 240 CD PRO A 15 8.020 0.894 -2.576 1.00 0.00 C ATOM 0 HA PRO A 15 10.912 1.373 -4.108 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.258 3.640 -3.992 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.930 2.330 -5.109 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.536 3.012 -2.552 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.913 2.161 -3.951 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.801 0.962 -1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.381 0.110 -2.984 1.00 0.00 H new HETATM 248 N PHL A 16 10.817 2.645 -1.166 1.00 0.00 N HETATM 249 CA PHL A 16 11.525 3.578 -0.250 1.00 0.00 C HETATM 250 C PHL A 16 12.096 2.789 0.949 1.00 0.00 C HETATM 251 O PHL A 16 12.893 3.621 1.780 1.00 0.00 O HETATM 252 CB PHL A 16 10.558 4.716 0.169 1.00 0.00 C HETATM 253 CG PHL A 16 10.059 5.628 -0.974 1.00 0.00 C HETATM 254 CD1 PHL A 16 10.966 6.416 -1.689 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.711 5.615 -1.360 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.538 7.178 -2.772 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.282 6.383 -2.440 1.00 0.00 C HETATM 258 CZ PHL A 16 9.195 7.166 -3.145 1.00 0.00 C HETATM 0 HZ PHL A 16 8.858 7.769 -3.988 1.00 0.00 H new HETATM 0 HO PHL A 16 13.240 3.096 2.532 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.232 6.372 -2.734 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.253 7.784 -3.328 1.00 0.00 H new HETATM 0 HD2 PHL A 16 7.996 5.001 -0.813 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.016 6.434 -1.396 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.278 2.366 1.532 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.694 1.953 0.586 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.692 4.270 0.657 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.058 5.337 0.912 1.00 0.00 H new HETATM 0 HA PHL A 16 12.372 4.048 -0.749 1.00 0.00 H new HETATM 0 H PHL A 16 10.772 1.650 -0.945 1.00 0.00 H new TER 271 PHL A 16