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 K(o=0,f=-0.67) USER MOD Single : A 6 THR OG1 : rot 81:sc= 0.878 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 -11.554 -1.625 -1.000 1.00 0.00 C HETATM 2 O ACE A 0 -10.535 -1.408 -1.663 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.322 -2.932 -1.171 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.350 -3.465 -0.220 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.340 -2.716 -1.496 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.826 -3.551 -1.919 1.00 0.00 H new ATOM 7 N TRP A 1 -12.046 -0.774 -0.087 1.00 0.00 N ATOM 8 CA TRP A 1 -11.362 0.505 0.274 1.00 0.00 C ATOM 9 C TRP A 1 -10.142 0.267 1.215 1.00 0.00 C ATOM 10 O TRP A 1 -9.028 0.673 0.870 1.00 0.00 O ATOM 11 CB TRP A 1 -12.334 1.555 0.887 1.00 0.00 C ATOM 12 CG TRP A 1 -13.514 2.011 0.014 1.00 0.00 C ATOM 13 CD1 TRP A 1 -14.842 1.544 0.136 1.00 0.00 C ATOM 14 CD2 TRP A 1 -13.554 2.987 -0.970 1.00 0.00 C ATOM 15 NE1 TRP A 1 -15.711 2.198 -0.755 1.00 0.00 N ATOM 16 CE2 TRP A 1 -14.895 3.093 -1.427 1.00 0.00 C ATOM 17 CE3 TRP A 1 -12.547 3.832 -1.506 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -15.235 4.049 -2.413 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -12.907 4.761 -2.484 1.00 0.00 C ATOM 20 CH2 TRP A 1 -14.232 4.869 -2.928 1.00 0.00 C ATOM 0 H TRP A 1 -12.915 -0.937 0.422 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.991 0.919 -0.663 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.737 1.143 1.812 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.753 2.437 1.157 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -15.152 0.777 0.830 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -16.712 2.048 -0.878 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -11.525 3.758 -1.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -16.253 4.142 -2.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -12.152 5.407 -2.906 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -14.480 5.601 -3.683 1.00 0.00 H new ATOM 31 N ILE A 2 -10.333 -0.424 2.365 1.00 0.00 N ATOM 32 CA ILE A 2 -9.193 -0.950 3.175 1.00 0.00 C ATOM 33 C ILE A 2 -8.383 -2.117 2.525 1.00 0.00 C ATOM 34 O ILE A 2 -7.199 -2.242 2.840 1.00 0.00 O ATOM 35 CB ILE A 2 -9.558 -1.272 4.666 1.00 0.00 C ATOM 36 CG1 ILE A 2 -10.660 -2.363 4.843 1.00 0.00 C ATOM 37 CG2 ILE A 2 -9.874 0.009 5.475 1.00 0.00 C ATOM 38 CD1 ILE A 2 -10.681 -3.058 6.213 1.00 0.00 C ATOM 0 H ILE A 2 -11.253 -0.632 2.754 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.515 -0.097 3.186 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.655 -1.717 5.085 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.634 -1.904 4.672 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.525 -3.121 4.071 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.121 -0.261 6.502 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.004 0.665 5.472 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.720 0.526 5.022 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -11.482 -3.797 6.234 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.725 -3.553 6.384 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.851 -2.317 6.994 1.00 0.00 H new ATOM 50 N GLN A 3 -8.958 -2.928 1.610 1.00 0.00 N ATOM 51 CA GLN A 3 -8.168 -3.856 0.757 1.00 0.00 C ATOM 52 C GLN A 3 -7.129 -3.141 -0.154 1.00 0.00 C ATOM 53 O GLN A 3 -5.972 -3.565 -0.157 1.00 0.00 O ATOM 54 CB GLN A 3 -9.131 -4.748 -0.072 1.00 0.00 C ATOM 55 CG GLN A 3 -8.521 -6.022 -0.705 1.00 0.00 C ATOM 56 CD GLN A 3 -8.312 -7.187 0.283 1.00 0.00 C ATOM 57 OE1 GLN A 3 -7.506 -7.107 1.211 1.00 0.00 O ATOM 58 NE2 GLN A 3 -9.017 -8.295 0.107 1.00 0.00 N ATOM 0 H GLN A 3 -9.963 -2.962 1.440 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.575 -4.480 1.426 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.957 -5.049 0.573 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.556 -4.140 -0.871 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.171 -6.359 -1.512 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.561 -5.766 -1.154 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.684 -8.358 -0.662 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.893 -9.084 0.741 1.00 0.00 H new HETATM 67 N DIV A 4 -7.521 -2.065 -0.889 1.00 0.00 N HETATM 68 CA DIV A 4 -6.615 -1.203 -1.696 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.020 -2.067 -2.859 1.00 0.00 C HETATM 70 CG1 DIV A 4 -6.927 -2.602 -3.981 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.495 -0.066 -2.285 1.00 0.00 C HETATM 72 C DIV A 4 -5.491 -0.517 -0.818 1.00 0.00 C HETATM 73 O DIV A 4 -4.307 -0.552 -1.177 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.696 -3.244 -3.552 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.398 -1.766 -4.498 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.329 -3.176 -4.689 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.278 -0.498 -2.908 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.949 0.501 -1.472 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.876 0.598 -2.888 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.239 -1.473 -3.333 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.532 -2.928 -2.402 1.00 0.00 H new ATOM 83 N ILE A 5 -5.838 0.075 0.353 1.00 0.00 N ATOM 84 CA ILE A 5 -4.825 0.586 1.329 1.00 0.00 C ATOM 85 C ILE A 5 -3.880 -0.505 1.947 1.00 0.00 C ATOM 86 O ILE A 5 -2.757 -0.171 2.324 1.00 0.00 O ATOM 87 CB ILE A 5 -5.488 1.576 2.365 1.00 0.00 C ATOM 88 CG1 ILE A 5 -4.702 2.919 2.471 1.00 0.00 C ATOM 89 CG2 ILE A 5 -5.751 1.005 3.784 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.073 3.942 1.385 1.00 0.00 C ATOM 0 H ILE A 5 -6.804 0.213 0.649 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.111 1.177 0.755 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.476 1.751 1.938 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.885 3.360 3.451 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.634 2.710 2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.208 1.774 4.407 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.422 0.149 3.713 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.808 0.690 4.230 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.486 4.850 1.524 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.863 3.521 0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.134 4.182 1.458 1.00 0.00 H new ATOM 102 N THR A 6 -4.337 -1.772 2.049 1.00 0.00 N ATOM 103 CA THR A 6 -3.526 -2.922 2.523 1.00 0.00 C ATOM 104 C THR A 6 -2.531 -3.454 1.462 1.00 0.00 C ATOM 105 O THR A 6 -1.364 -3.598 1.816 1.00 0.00 O ATOM 106 CB THR A 6 -4.433 -4.014 3.167 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.111 -3.466 4.294 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.703 -5.269 3.679 1.00 0.00 C ATOM 0 H THR A 6 -5.292 -2.031 1.802 1.00 0.00 H new ATOM 0 HA THR A 6 -2.873 -2.560 3.317 1.00 0.00 H new ATOM 0 HB THR A 6 -5.094 -4.322 2.357 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.895 -2.962 3.991 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.427 -5.962 4.107 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.184 -5.752 2.851 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.980 -4.983 4.443 1.00 0.00 H new HETATM 116 N AIB A 7 -2.936 -3.731 0.198 1.00 0.00 N HETATM 117 CA AIB A 7 -1.975 -4.055 -0.921 1.00 0.00 C HETATM 118 C AIB A 7 -0.873 -2.949 -1.177 1.00 0.00 C HETATM 119 O AIB A 7 0.293 -3.260 -1.454 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.820 -4.183 -2.214 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.341 -5.455 -0.665 1.00 0.00 C HETATM 0 H AIB A 7 -3.916 -3.740 -0.086 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.166 -4.418 -3.054 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.554 -4.980 -2.092 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.335 -3.242 -2.407 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.646 -5.693 -1.471 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.805 -5.444 0.284 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.127 -6.209 -0.629 1.00 0.00 H new ATOM 129 N LEU A 8 -1.248 -1.658 -1.074 1.00 0.00 N ATOM 130 CA LEU A 8 -0.306 -0.511 -1.196 1.00 0.00 C ATOM 131 C LEU A 8 0.479 -0.119 0.096 1.00 0.00 C ATOM 132 O LEU A 8 1.438 0.650 -0.032 1.00 0.00 O ATOM 133 CB LEU A 8 -1.106 0.676 -1.802 1.00 0.00 C ATOM 134 CG LEU A 8 -1.392 0.554 -3.329 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.674 1.296 -3.751 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.179 1.002 -4.176 1.00 0.00 C ATOM 0 H LEU A 8 -2.213 -1.374 -0.904 1.00 0.00 H new ATOM 0 HA LEU A 8 0.508 -0.820 -1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.055 0.764 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.554 1.599 -1.622 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.561 -0.505 -3.526 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.826 1.179 -4.824 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.528 0.880 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.577 2.355 -3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.418 0.902 -5.235 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.056 2.043 -3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.682 0.377 -3.938 1.00 0.00 H new HETATM 148 N AIB A 9 0.135 -0.643 1.304 1.00 0.00 N HETATM 149 CA AIB A 9 0.926 -0.478 2.568 1.00 0.00 C HETATM 150 C AIB A 9 2.406 -1.038 2.416 1.00 0.00 C HETATM 151 O AIB A 9 3.329 -0.250 2.632 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.174 -1.226 3.705 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.880 1.025 2.991 1.00 0.00 C HETATM 0 H AIB A 9 -0.709 -1.200 1.435 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.729 -1.122 4.638 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.822 -0.799 3.825 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.087 -2.282 3.450 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.451 1.162 3.909 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.311 1.639 2.200 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.155 1.324 3.159 1.00 0.00 H new HETATM 161 N HYP A 10 2.729 -2.312 1.995 1.00 0.00 N HETATM 162 CA HYP A 10 4.104 -2.721 1.592 1.00 0.00 C HETATM 163 C HYP A 10 4.724 -2.065 0.310 1.00 0.00 C HETATM 164 O HYP A 10 5.923 -2.264 0.092 1.00 0.00 O HETATM 165 CB HYP A 10 3.988 -4.253 1.447 1.00 0.00 C HETATM 166 CG HYP A 10 2.536 -4.488 1.045 1.00 0.00 C HETATM 167 CD HYP A 10 1.779 -3.419 1.827 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.072 -5.783 1.410 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.446 -3.800 2.792 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.889 -3.094 1.288 1.00 0.00 H new HETATM 0 HG HYP A 10 2.400 -4.430 -0.035 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.137 -5.886 1.134 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.676 -4.634 0.692 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.228 -4.760 2.382 1.00 0.00 H new HETATM 0 HA HYP A 10 4.811 -2.369 2.344 1.00 0.00 H new ATOM 176 N GLN A 11 3.973 -1.263 -0.479 1.00 0.00 N ATOM 177 CA GLN A 11 4.546 -0.398 -1.549 1.00 0.00 C ATOM 178 C GLN A 11 4.822 1.087 -1.150 1.00 0.00 C ATOM 179 O GLN A 11 5.116 1.884 -2.042 1.00 0.00 O ATOM 180 CB GLN A 11 3.650 -0.462 -2.820 1.00 0.00 C ATOM 181 CG GLN A 11 3.365 -1.876 -3.366 1.00 0.00 C ATOM 182 CD GLN A 11 2.658 -1.891 -4.734 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.164 -1.379 -5.737 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.482 -2.480 -4.821 1.00 0.00 N ATOM 0 H GLN A 11 2.959 -1.193 -0.397 1.00 0.00 H new ATOM 0 HA GLN A 11 5.534 -0.813 -1.747 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.698 0.020 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.126 0.123 -3.607 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.307 -2.418 -3.450 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.750 -2.415 -2.645 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.061 -2.904 -3.994 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.993 -2.512 -5.715 1.00 0.00 H new HETATM 193 N AIB A 12 4.804 1.443 0.156 1.00 0.00 N HETATM 194 CA AIB A 12 5.607 2.541 0.780 1.00 0.00 C HETATM 195 C AIB A 12 7.101 1.995 1.010 1.00 0.00 C HETATM 196 O AIB A 12 8.031 2.532 0.387 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.853 2.939 2.093 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.578 3.865 -0.035 1.00 0.00 C HETATM 0 H AIB A 12 4.213 0.962 0.834 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.395 3.741 2.595 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.847 3.280 1.846 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.791 2.074 2.753 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.180 4.618 0.473 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.984 3.688 -1.031 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.550 4.218 -0.119 1.00 0.00 H new HETATM 206 N HYP A 13 7.422 0.913 1.804 1.00 0.00 N HETATM 207 CA HYP A 13 8.805 0.409 1.990 1.00 0.00 C HETATM 208 C HYP A 13 9.520 -0.230 0.765 1.00 0.00 C HETATM 209 O HYP A 13 10.725 -0.008 0.633 1.00 0.00 O HETATM 210 CB HYP A 13 8.712 -0.567 3.178 1.00 0.00 C HETATM 211 CG HYP A 13 7.231 -0.882 3.408 1.00 0.00 C HETATM 212 CD HYP A 13 6.452 0.153 2.601 1.00 0.00 C HETATM 213 OD1 HYP A 13 6.908 -0.803 4.791 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.897 0.817 3.264 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.723 -0.335 1.954 1.00 0.00 H new HETATM 0 HG HYP A 13 6.983 -1.895 3.092 1.00 0.00 H new HETATM 0 HD1 HYP A 13 5.958 -1.006 4.917 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.269 -1.480 2.967 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.152 -0.125 4.072 1.00 0.00 H new HETATM 0 HA HYP A 13 9.454 1.267 2.162 1.00 0.00 H new HETATM 221 N AIB A 14 8.841 -1.031 -0.102 1.00 0.00 N HETATM 222 CA AIB A 14 9.456 -1.678 -1.309 1.00 0.00 C HETATM 223 C AIB A 14 10.117 -0.644 -2.315 1.00 0.00 C HETATM 224 O AIB A 14 11.282 -0.860 -2.676 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.358 -2.515 -2.020 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.493 -2.727 -0.802 1.00 0.00 C HETATM 0 H AIB A 14 7.851 -1.250 0.011 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.781 -2.996 -2.902 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.981 -3.276 -1.337 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.540 -1.861 -2.321 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.961 -3.218 -1.655 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.257 -2.226 -0.208 1.00 0.00 H new HETATM 0 HB23 AIB A 14 9.987 -3.472 -0.188 1.00 0.00 H new ATOM 234 N PRO A 15 9.516 0.512 -2.746 1.00 0.00 N ATOM 235 CA PRO A 15 10.287 1.640 -3.327 1.00 0.00 C ATOM 236 C PRO A 15 11.225 2.438 -2.377 1.00 0.00 C ATOM 237 O PRO A 15 12.245 2.948 -2.851 1.00 0.00 O ATOM 238 CB PRO A 15 9.202 2.505 -3.995 1.00 0.00 C ATOM 239 CG PRO A 15 7.911 2.213 -3.231 1.00 0.00 C ATOM 240 CD PRO A 15 8.097 0.854 -2.548 1.00 0.00 C ATOM 0 HA PRO A 15 11.040 1.258 -4.016 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.457 3.563 -3.942 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.097 2.255 -5.051 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.713 2.992 -2.494 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.058 2.191 -3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.850 0.909 -1.488 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.445 0.100 -2.989 1.00 0.00 H new HETATM 248 N PHL A 16 10.878 2.576 -1.082 1.00 0.00 N HETATM 249 CA PHL A 16 11.544 3.554 -0.177 1.00 0.00 C HETATM 250 C PHL A 16 12.013 2.839 1.113 1.00 0.00 C HETATM 251 O PHL A 16 12.813 3.705 1.912 1.00 0.00 O HETATM 252 CB PHL A 16 10.573 4.730 0.112 1.00 0.00 C HETATM 253 CG PHL A 16 10.079 5.556 -1.099 1.00 0.00 C HETATM 254 CD1 PHL A 16 8.706 5.665 -1.362 1.00 0.00 C HETATM 255 CD2 PHL A 16 10.987 6.146 -1.987 1.00 0.00 C HETATM 256 CE1 PHL A 16 8.255 6.336 -2.496 1.00 0.00 C HETATM 257 CE2 PHL A 16 10.536 6.812 -3.123 1.00 0.00 C HETATM 258 CZ PHL A 16 9.168 6.907 -3.375 1.00 0.00 C HETATM 0 HZ PHL A 16 8.814 7.430 -4.263 1.00 0.00 H new HETATM 0 HO PHL A 16 13.097 3.233 2.723 1.00 0.00 H new HETATM 0 HE2 PHL A 16 11.251 7.258 -3.814 1.00 0.00 H new HETATM 0 HE1 PHL A 16 7.186 6.413 -2.694 1.00 0.00 H new HETATM 0 HD2 PHL A 16 12.057 6.083 -1.787 1.00 0.00 H new HETATM 0 HD1 PHL A 16 7.986 5.221 -0.674 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.147 2.507 1.685 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.584 1.948 0.853 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.699 4.328 0.625 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.065 5.411 0.807 1.00 0.00 H new HETATM 0 HA PHL A 16 12.432 3.970 -0.653 1.00 0.00 H new HETATM 0 H PHL A 16 10.792 1.599 -0.802 1.00 0.00 H new TER 271 PHL A 16