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= -0.516 X(o=-0.52,f=-0.48) USER MOD Single : A 6 THR OG1 : rot 83:sc= 0.708 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 -11.744 -1.423 -1.037 1.00 0.00 C HETATM 2 O ACE A 0 -10.626 -1.764 -1.433 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.941 -2.359 -1.219 1.00 0.00 C HETATM 0 H1 ACE A 0 -13.363 -2.604 -0.244 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.699 -1.866 -1.828 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.616 -3.274 -1.714 1.00 0.00 H new ATOM 7 N TRP A 1 -11.983 -0.264 -0.401 1.00 0.00 N ATOM 8 CA TRP A 1 -10.891 0.696 -0.046 1.00 0.00 C ATOM 9 C TRP A 1 -9.936 0.255 1.106 1.00 0.00 C ATOM 10 O TRP A 1 -8.796 0.729 1.124 1.00 0.00 O ATOM 11 CB TRP A 1 -11.454 2.119 0.233 1.00 0.00 C ATOM 12 CG TRP A 1 -11.892 2.906 -1.011 1.00 0.00 C ATOM 13 CD1 TRP A 1 -13.212 3.284 -1.332 1.00 0.00 C ATOM 14 CD2 TRP A 1 -11.096 3.448 -2.010 1.00 0.00 C ATOM 15 NE1 TRP A 1 -13.263 4.047 -2.514 1.00 0.00 N ATOM 16 CE2 TRP A 1 -11.940 4.139 -2.916 1.00 0.00 C ATOM 17 CE3 TRP A 1 -9.691 3.418 -2.218 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -11.385 4.811 -4.032 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -9.169 4.080 -3.331 1.00 0.00 C ATOM 20 CH2 TRP A 1 -10.003 4.766 -4.223 1.00 0.00 C ATOM 0 H TRP A 1 -12.914 0.042 -0.118 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.263 0.708 -0.937 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.307 2.029 0.905 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -10.694 2.696 0.759 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -14.078 3.020 -0.743 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -14.086 4.442 -2.970 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -9.042 2.895 -1.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -12.019 5.348 -4.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -8.104 4.063 -3.507 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -9.569 5.269 -5.074 1.00 0.00 H new ATOM 31 N ILE A 2 -10.346 -0.630 2.041 1.00 0.00 N ATOM 32 CA ILE A 2 -9.441 -1.190 3.088 1.00 0.00 C ATOM 33 C ILE A 2 -8.486 -2.279 2.513 1.00 0.00 C ATOM 34 O ILE A 2 -7.286 -2.184 2.780 1.00 0.00 O ATOM 35 CB ILE A 2 -10.175 -1.628 4.416 1.00 0.00 C ATOM 36 CG1 ILE A 2 -11.180 -0.594 5.026 1.00 0.00 C ATOM 37 CG2 ILE A 2 -9.164 -2.000 5.536 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.608 -0.644 4.457 1.00 0.00 C ATOM 0 H ILE A 2 -11.303 -0.978 2.098 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.809 -0.360 3.405 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.758 -2.487 4.084 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.231 -0.755 6.103 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.781 0.409 4.872 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.708 -2.296 6.433 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.538 -2.828 5.201 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.536 -1.138 5.760 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.222 0.112 4.947 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.580 -0.449 3.385 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -13.036 -1.630 4.635 1.00 0.00 H new ATOM 50 N GLN A 3 -8.958 -3.251 1.706 1.00 0.00 N ATOM 51 CA GLN A 3 -8.053 -4.111 0.887 1.00 0.00 C ATOM 52 C GLN A 3 -7.073 -3.363 -0.063 1.00 0.00 C ATOM 53 O GLN A 3 -5.911 -3.763 -0.147 1.00 0.00 O ATOM 54 CB GLN A 3 -8.817 -5.240 0.151 1.00 0.00 C ATOM 55 CG GLN A 3 -9.872 -4.880 -0.924 1.00 0.00 C ATOM 56 CD GLN A 3 -10.451 -6.096 -1.677 1.00 0.00 C ATOM 57 OE1 GLN A 3 -9.834 -7.156 -1.804 1.00 0.00 O ATOM 58 NE2 GLN A 3 -11.648 -5.962 -2.223 1.00 0.00 N ATOM 0 H GLN A 3 -9.949 -3.466 1.598 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.401 -4.566 1.633 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -8.073 -5.880 -0.324 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.318 -5.842 0.909 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.690 -4.340 -0.447 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.420 -4.201 -1.647 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.161 -5.086 -2.119 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.059 -6.734 -2.748 1.00 0.00 H new HETATM 67 N DIV A 4 -7.536 -2.288 -0.742 1.00 0.00 N HETATM 68 CA DIV A 4 -6.723 -1.415 -1.635 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.226 -2.280 -2.842 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.217 -2.827 -3.891 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.667 -0.295 -2.165 1.00 0.00 C HETATM 72 C DIV A 4 -5.516 -0.719 -0.871 1.00 0.00 C HETATM 73 O DIV A 4 -4.350 -0.891 -1.243 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.946 -3.473 -3.401 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.733 -1.996 -4.372 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.673 -3.399 -4.642 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.492 -0.746 -2.716 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -8.061 0.276 -1.325 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -7.109 0.369 -2.825 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.489 -1.683 -3.380 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.698 -3.137 -2.424 1.00 0.00 H new ATOM 83 N ILE A 5 -5.786 0.031 0.224 1.00 0.00 N ATOM 84 CA ILE A 5 -4.736 0.621 1.119 1.00 0.00 C ATOM 85 C ILE A 5 -3.828 -0.442 1.841 1.00 0.00 C ATOM 86 O ILE A 5 -2.678 -0.125 2.141 1.00 0.00 O ATOM 87 CB ILE A 5 -5.396 1.679 2.087 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.144 2.852 1.370 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.442 2.288 3.148 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.324 3.759 0.435 1.00 0.00 C ATOM 0 H ILE A 5 -6.737 0.250 0.521 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.020 1.149 0.489 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.129 1.056 2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.961 2.423 0.790 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.594 3.481 2.138 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.990 3.002 3.763 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.046 1.493 3.780 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.618 2.797 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.973 4.525 0.010 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.523 4.235 1.000 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.895 3.160 -0.369 1.00 0.00 H new ATOM 102 N THR A 6 -4.313 -1.679 2.085 1.00 0.00 N ATOM 103 CA THR A 6 -3.484 -2.807 2.589 1.00 0.00 C ATOM 104 C THR A 6 -2.508 -3.392 1.530 1.00 0.00 C ATOM 105 O THR A 6 -1.343 -3.580 1.886 1.00 0.00 O ATOM 106 CB THR A 6 -4.393 -3.861 3.287 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.107 -3.234 4.350 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.654 -5.061 3.909 1.00 0.00 C ATOM 0 H THR A 6 -5.291 -1.929 1.939 1.00 0.00 H new ATOM 0 HA THR A 6 -2.804 -2.416 3.346 1.00 0.00 H new ATOM 0 HB THR A 6 -5.032 -4.244 2.491 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.904 -2.790 3.992 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.377 -5.735 4.369 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.105 -5.593 3.132 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.956 -4.705 4.667 1.00 0.00 H new HETATM 116 N AIB A 7 -2.913 -3.652 0.264 1.00 0.00 N HETATM 117 CA AIB A 7 -1.969 -3.981 -0.864 1.00 0.00 C HETATM 118 C AIB A 7 -0.848 -2.889 -1.119 1.00 0.00 C HETATM 119 O AIB A 7 0.311 -3.205 -1.407 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.838 -4.080 -2.145 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.349 -5.393 -0.637 1.00 0.00 C HETATM 0 H AIB A 7 -3.894 -3.643 -0.017 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.203 -4.318 -2.998 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.584 -4.864 -2.019 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.339 -3.128 -2.320 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.667 -5.627 -1.455 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.802 -5.403 0.306 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.144 -6.138 -0.603 1.00 0.00 H new ATOM 129 N LEU A 8 -1.221 -1.600 -1.000 1.00 0.00 N ATOM 130 CA LEU A 8 -0.290 -0.442 -1.089 1.00 0.00 C ATOM 131 C LEU A 8 0.541 -0.124 0.199 1.00 0.00 C ATOM 132 O LEU A 8 1.511 0.634 0.080 1.00 0.00 O ATOM 133 CB LEU A 8 -1.131 0.773 -1.576 1.00 0.00 C ATOM 134 CG LEU A 8 -1.566 0.723 -3.076 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.854 1.526 -3.342 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.436 1.196 -4.014 1.00 0.00 C ATOM 0 H LEU A 8 -2.189 -1.323 -0.837 1.00 0.00 H new ATOM 0 HA LEU A 8 0.499 -0.698 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.025 0.847 -0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.554 1.683 -1.412 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.779 -0.323 -3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.113 1.459 -4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.668 1.118 -2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.694 2.570 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.777 1.147 -5.048 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.166 2.223 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.435 0.552 -3.888 1.00 0.00 H new HETATM 148 N AIB A 9 0.214 -0.686 1.397 1.00 0.00 N HETATM 149 CA AIB A 9 1.020 -0.572 2.660 1.00 0.00 C HETATM 150 C AIB A 9 2.496 -1.146 2.485 1.00 0.00 C HETATM 151 O AIB A 9 3.429 -0.371 2.725 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.255 -1.326 3.786 1.00 0.00 C HETATM 153 CB2 AIB A 9 1.002 0.925 3.119 1.00 0.00 C HETATM 0 H AIB A 9 -0.632 -1.242 1.520 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.819 -1.259 4.716 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.727 -0.874 3.924 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.137 -2.373 3.507 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.582 1.031 4.036 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.438 1.550 2.339 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.026 1.237 3.302 1.00 0.00 H new HETATM 161 N HYP A 10 2.812 -2.399 2.004 1.00 0.00 N HETATM 162 CA HYP A 10 4.181 -2.776 1.548 1.00 0.00 C HETATM 163 C HYP A 10 4.753 -2.085 0.261 1.00 0.00 C HETATM 164 O HYP A 10 5.943 -2.267 -0.005 1.00 0.00 O HETATM 165 CB HYP A 10 4.076 -4.308 1.406 1.00 0.00 C HETATM 166 CG HYP A 10 2.612 -4.578 1.062 1.00 0.00 C HETATM 167 CD HYP A 10 1.856 -3.510 1.850 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.221 -5.889 1.450 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.533 -3.890 2.819 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.960 -3.189 1.319 1.00 0.00 H new HETATM 0 HG HYP A 10 2.413 -4.529 -0.009 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.279 -6.031 1.219 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.739 -4.677 0.624 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.363 -4.810 2.330 1.00 0.00 H new HETATM 0 HA HYP A 10 4.918 -2.420 2.268 1.00 0.00 H new ATOM 176 N GLN A 11 3.978 -1.253 -0.477 1.00 0.00 N ATOM 177 CA GLN A 11 4.518 -0.344 -1.521 1.00 0.00 C ATOM 178 C GLN A 11 4.808 1.119 -1.054 1.00 0.00 C ATOM 179 O GLN A 11 5.066 1.958 -1.918 1.00 0.00 O ATOM 180 CB GLN A 11 3.585 -0.341 -2.767 1.00 0.00 C ATOM 181 CG GLN A 11 3.251 -1.721 -3.369 1.00 0.00 C ATOM 182 CD GLN A 11 2.569 -1.627 -4.748 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.121 -1.096 -5.710 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.361 -2.156 -4.889 1.00 0.00 N ATOM 0 H GLN A 11 2.966 -1.192 -0.367 1.00 0.00 H new ATOM 0 HA GLN A 11 5.496 -0.754 -1.774 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.651 0.149 -2.494 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.050 0.268 -3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.168 -2.302 -3.462 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.599 -2.262 -2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.901 -2.597 -4.092 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.892 -2.122 -5.794 1.00 0.00 H new HETATM 193 N AIB A 12 4.831 1.423 0.268 1.00 0.00 N HETATM 194 CA AIB A 12 5.650 2.502 0.907 1.00 0.00 C HETATM 195 C AIB A 12 7.155 1.977 1.079 1.00 0.00 C HETATM 196 O AIB A 12 8.059 2.547 0.442 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.922 2.851 2.245 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.583 3.852 0.133 1.00 0.00 C HETATM 0 H AIB A 12 4.265 0.912 0.946 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.471 3.637 2.764 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.911 3.197 2.030 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.875 1.963 2.876 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.196 4.595 0.644 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.956 3.709 -0.881 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.550 4.198 0.094 1.00 0.00 H new HETATM 206 N HYP A 13 7.519 0.882 1.835 1.00 0.00 N HETATM 207 CA HYP A 13 8.911 0.378 1.943 1.00 0.00 C HETATM 208 C HYP A 13 9.576 -0.230 0.669 1.00 0.00 C HETATM 209 O HYP A 13 10.781 -0.014 0.512 1.00 0.00 O HETATM 210 CB HYP A 13 8.875 -0.637 3.105 1.00 0.00 C HETATM 211 CG HYP A 13 7.413 -0.988 3.373 1.00 0.00 C HETATM 212 CD HYP A 13 6.589 0.042 2.601 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.128 -0.916 4.766 1.00 0.00 O HETATM 0 HD23 HYP A 13 6.001 0.652 3.287 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.886 -0.455 1.933 1.00 0.00 H new HETATM 0 HG HYP A 13 7.181 -2.005 3.056 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.187 -1.142 4.919 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.442 -1.532 2.848 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.336 -0.213 3.997 1.00 0.00 H new HETATM 0 HA HYP A 13 9.561 1.237 2.108 1.00 0.00 H new HETATM 221 N AIB A 14 8.863 -1.001 -0.200 1.00 0.00 N HETATM 222 CA AIB A 14 9.436 -1.608 -1.448 1.00 0.00 C HETATM 223 C AIB A 14 10.052 -0.540 -2.453 1.00 0.00 C HETATM 224 O AIB A 14 11.183 -0.760 -2.904 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.316 -2.419 -2.151 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.503 -2.665 -1.028 1.00 0.00 C HETATM 0 H AIB A 14 7.877 -1.222 -0.060 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.710 -2.870 -3.062 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.960 -3.203 -1.483 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.489 -1.755 -2.403 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.934 -3.121 -1.919 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.290 -2.178 -0.452 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.031 -3.436 -0.419 1.00 0.00 H new ATOM 234 N PRO A 15 9.446 0.641 -2.804 1.00 0.00 N ATOM 235 CA PRO A 15 10.197 1.785 -3.373 1.00 0.00 C ATOM 236 C PRO A 15 11.176 2.534 -2.427 1.00 0.00 C ATOM 237 O PRO A 15 12.175 3.067 -2.927 1.00 0.00 O ATOM 238 CB PRO A 15 9.098 2.689 -3.959 1.00 0.00 C ATOM 239 CG PRO A 15 7.842 2.385 -3.147 1.00 0.00 C ATOM 240 CD PRO A 15 8.044 0.996 -2.525 1.00 0.00 C ATOM 0 HA PRO A 15 10.912 1.425 -4.113 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.372 3.741 -3.879 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.941 2.480 -5.017 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.690 3.137 -2.373 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.957 2.399 -3.783 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.850 1.014 -1.453 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.360 0.267 -2.961 1.00 0.00 H new HETATM 248 N PHL A 16 10.887 2.619 -1.114 1.00 0.00 N HETATM 249 CA PHL A 16 11.605 3.549 -0.201 1.00 0.00 C HETATM 250 C PHL A 16 12.166 2.794 1.018 1.00 0.00 C HETATM 251 O PHL A 16 12.939 3.656 1.840 1.00 0.00 O HETATM 252 CB PHL A 16 10.654 4.710 0.203 1.00 0.00 C HETATM 253 CG PHL A 16 10.122 5.598 -0.943 1.00 0.00 C HETATM 254 CD1 PHL A 16 11.004 6.221 -1.836 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.741 5.730 -1.146 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.515 6.945 -2.920 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.254 6.461 -2.226 1.00 0.00 C HETATM 258 CZ PHL A 16 9.141 7.067 -3.111 1.00 0.00 C HETATM 0 HZ PHL A 16 8.759 7.639 -3.956 1.00 0.00 H new HETATM 0 HO PHL A 16 13.283 3.154 2.608 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.179 6.559 -2.378 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.207 7.416 -3.618 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.044 5.257 -0.454 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.080 6.138 -1.681 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.345 2.372 1.598 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.781 1.959 0.682 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.800 4.283 0.728 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.179 5.349 0.914 1.00 0.00 H new HETATM 0 HA PHL A 16 12.463 3.982 -0.716 1.00 0.00 H new TER 271 PHL A 16