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) USER MOD Single : A 6 THR OG1 : rot 83:sc= 0.755 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 -11.467 -1.582 -1.074 1.00 0.00 C HETATM 2 O ACE A 0 -10.353 -1.608 -1.598 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.440 -2.736 -1.303 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.693 -3.193 -0.347 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.347 -2.359 -1.777 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.976 -3.481 -1.950 1.00 0.00 H new ATOM 7 N TRP A 1 -11.890 -0.595 -0.265 1.00 0.00 N ATOM 8 CA TRP A 1 -11.037 0.586 0.096 1.00 0.00 C ATOM 9 C TRP A 1 -9.945 0.248 1.153 1.00 0.00 C ATOM 10 O TRP A 1 -8.785 0.625 0.973 1.00 0.00 O ATOM 11 CB TRP A 1 -11.818 1.852 0.576 1.00 0.00 C ATOM 12 CG TRP A 1 -13.212 2.129 -0.004 1.00 0.00 C ATOM 13 CD1 TRP A 1 -13.569 2.183 -1.370 1.00 0.00 C ATOM 14 CD2 TRP A 1 -14.393 2.292 0.697 1.00 0.00 C ATOM 15 NE1 TRP A 1 -14.953 2.357 -1.538 1.00 0.00 N ATOM 16 CE2 TRP A 1 -15.446 2.423 -0.244 1.00 0.00 C ATOM 17 CE3 TRP A 1 -14.663 2.330 2.091 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -16.779 2.585 0.205 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -15.984 2.501 2.507 1.00 0.00 C ATOM 20 CH2 TRP A 1 -17.026 2.623 1.580 1.00 0.00 C ATOM 0 H TRP A 1 -12.817 -0.578 0.160 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.569 0.834 -0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -11.919 1.785 1.659 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.195 2.722 0.367 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -12.865 2.101 -2.185 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -15.475 2.420 -2.412 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -13.865 2.229 2.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -17.590 2.678 -0.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -16.207 2.540 3.563 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -18.039 2.749 1.934 1.00 0.00 H new ATOM 31 N ILE A 2 -10.317 -0.462 2.244 1.00 0.00 N ATOM 32 CA ILE A 2 -9.356 -0.980 3.256 1.00 0.00 C ATOM 33 C ILE A 2 -8.429 -2.100 2.677 1.00 0.00 C ATOM 34 O ILE A 2 -7.230 -2.050 2.952 1.00 0.00 O ATOM 35 CB ILE A 2 -10.046 -1.382 4.619 1.00 0.00 C ATOM 36 CG1 ILE A 2 -11.080 -0.366 5.215 1.00 0.00 C ATOM 37 CG2 ILE A 2 -8.989 -1.669 5.721 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.521 -0.482 4.690 1.00 0.00 C ATOM 0 H ILE A 2 -11.289 -0.693 2.450 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.700 -0.147 3.506 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.612 -2.270 4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.098 -0.490 6.298 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.722 0.644 5.016 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.494 -1.943 6.647 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.345 -2.489 5.403 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.385 -0.777 5.887 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.146 0.270 5.172 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.529 -0.323 3.612 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.911 -1.475 4.913 1.00 0.00 H new ATOM 50 N GLN A 3 -8.938 -3.053 1.862 1.00 0.00 N ATOM 51 CA GLN A 3 -8.082 -3.962 1.048 1.00 0.00 C ATOM 52 C GLN A 3 -7.056 -3.254 0.112 1.00 0.00 C ATOM 53 O GLN A 3 -5.913 -3.708 0.059 1.00 0.00 O ATOM 54 CB GLN A 3 -8.965 -4.944 0.229 1.00 0.00 C ATOM 55 CG GLN A 3 -8.247 -6.266 -0.159 1.00 0.00 C ATOM 56 CD GLN A 3 -8.597 -6.822 -1.552 1.00 0.00 C ATOM 57 OE1 GLN A 3 -9.742 -6.801 -2.003 1.00 0.00 O ATOM 58 NE2 GLN A 3 -7.611 -7.356 -2.259 1.00 0.00 N ATOM 0 H GLN A 3 -9.938 -3.216 1.747 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.476 -4.503 1.775 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.857 -5.183 0.808 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.300 -4.444 -0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.170 -6.103 -0.111 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -8.488 -7.023 0.587 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.663 -7.372 -1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.800 -7.751 -3.180 1.00 0.00 H new HETATM 67 N DIV A 4 -7.449 -2.177 -0.614 1.00 0.00 N HETATM 68 CA DIV A 4 -6.577 -1.387 -1.533 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.094 -2.320 -2.691 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.105 -2.938 -3.678 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.442 -0.244 -2.147 1.00 0.00 C HETATM 72 C DIV A 4 -5.368 -0.715 -0.764 1.00 0.00 C HETATM 73 O DIV A 4 -4.205 -0.926 -1.116 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.816 -3.557 -3.131 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.640 -2.142 -4.197 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.574 -3.552 -4.405 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.278 -0.676 -2.698 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.824 0.392 -1.349 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.830 0.352 -2.824 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.375 -1.752 -3.282 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.549 -3.145 -2.232 1.00 0.00 H new ATOM 83 N ILE A 5 -5.640 0.047 0.321 1.00 0.00 N ATOM 84 CA ILE A 5 -4.596 0.568 1.259 1.00 0.00 C ATOM 85 C ILE A 5 -3.777 -0.553 2.002 1.00 0.00 C ATOM 86 O ILE A 5 -2.641 -0.277 2.388 1.00 0.00 O ATOM 87 CB ILE A 5 -5.239 1.656 2.205 1.00 0.00 C ATOM 88 CG1 ILE A 5 -5.869 2.877 1.458 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.308 2.181 3.332 1.00 0.00 C ATOM 90 CD1 ILE A 5 -4.913 3.763 0.638 1.00 0.00 C ATOM 0 H ILE A 5 -6.588 0.323 0.578 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.821 1.059 0.670 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.042 1.085 2.672 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.642 2.502 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.365 3.507 2.196 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.840 2.923 3.927 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.007 1.351 3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.423 2.637 2.889 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.476 4.572 0.172 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.152 4.183 1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.433 3.162 -0.135 1.00 0.00 H new ATOM 102 N THR A 6 -4.299 -1.788 2.168 1.00 0.00 N ATOM 103 CA THR A 6 -3.522 -2.966 2.646 1.00 0.00 C ATOM 104 C THR A 6 -2.524 -3.533 1.590 1.00 0.00 C ATOM 105 O THR A 6 -1.359 -3.693 1.947 1.00 0.00 O ATOM 106 CB THR A 6 -4.481 -4.016 3.282 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.162 -3.433 4.390 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.812 -5.300 3.804 1.00 0.00 C ATOM 0 H THR A 6 -5.277 -2.003 1.974 1.00 0.00 H new ATOM 0 HA THR A 6 -2.853 -2.634 3.440 1.00 0.00 H new ATOM 0 HB THR A 6 -5.142 -4.303 2.464 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.932 -2.919 4.067 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.570 -5.960 4.225 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.306 -5.807 2.982 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.085 -5.044 4.575 1.00 0.00 H new HETATM 116 N AIB A 7 -2.930 -3.822 0.332 1.00 0.00 N HETATM 117 CA AIB A 7 -1.982 -4.157 -0.795 1.00 0.00 C HETATM 118 C AIB A 7 -0.874 -3.059 -1.072 1.00 0.00 C HETATM 119 O AIB A 7 0.288 -3.363 -1.357 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.851 -4.292 -2.074 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.349 -5.559 -0.550 1.00 0.00 C HETATM 0 H AIB A 7 -3.912 -3.834 0.055 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.213 -4.535 -2.924 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.585 -5.085 -1.933 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.366 -3.351 -2.265 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.666 -5.797 -1.365 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.801 -5.551 0.392 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.137 -6.311 -0.505 1.00 0.00 H new ATOM 129 N LEU A 8 -1.261 -1.772 -0.983 1.00 0.00 N ATOM 130 CA LEU A 8 -0.343 -0.609 -1.109 1.00 0.00 C ATOM 131 C LEU A 8 0.465 -0.230 0.179 1.00 0.00 C ATOM 132 O LEU A 8 1.415 0.546 0.042 1.00 0.00 O ATOM 133 CB LEU A 8 -1.178 0.580 -1.667 1.00 0.00 C ATOM 134 CG LEU A 8 -1.553 0.477 -3.179 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.842 1.251 -3.517 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.393 0.930 -4.090 1.00 0.00 C ATOM 0 H LEU A 8 -2.231 -1.501 -0.820 1.00 0.00 H new ATOM 0 HA LEU A 8 0.456 -0.889 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.097 0.662 -1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.618 1.502 -1.510 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.744 -0.578 -3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.060 1.148 -4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.671 0.848 -2.936 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.708 2.305 -3.274 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.695 0.843 -5.134 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.142 1.968 -3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.478 0.300 -3.910 1.00 0.00 H new HETATM 148 N AIB A 9 0.146 -0.764 1.391 1.00 0.00 N HETATM 149 CA AIB A 9 0.959 -0.603 2.642 1.00 0.00 C HETATM 150 C AIB A 9 2.440 -1.157 2.476 1.00 0.00 C HETATM 151 O AIB A 9 3.366 -0.371 2.706 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.227 -1.348 3.795 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.920 0.902 3.069 1.00 0.00 C HETATM 0 H AIB A 9 -0.693 -1.326 1.534 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.800 -1.245 4.716 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.765 -0.918 3.934 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.132 -2.404 3.543 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.506 1.038 3.978 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.338 1.517 2.272 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.112 1.201 3.255 1.00 0.00 H new HETATM 161 N HYP A 10 2.766 -2.419 2.027 1.00 0.00 N HETATM 162 CA HYP A 10 4.139 -2.798 1.589 1.00 0.00 C HETATM 163 C HYP A 10 4.704 -2.126 0.290 1.00 0.00 C HETATM 164 O HYP A 10 5.902 -2.291 0.042 1.00 0.00 O HETATM 165 CB HYP A 10 4.050 -4.333 1.474 1.00 0.00 C HETATM 166 CG HYP A 10 2.593 -4.613 1.117 1.00 0.00 C HETATM 167 CD HYP A 10 1.827 -3.545 1.897 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.191 -5.921 1.511 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.518 -3.916 2.874 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.922 -3.245 1.369 1.00 0.00 H new HETATM 0 HG HYP A 10 2.413 -4.575 0.043 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.252 -6.062 1.267 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.725 -4.712 0.707 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.328 -4.817 2.410 1.00 0.00 H new HETATM 0 HA HYP A 10 4.870 -2.429 2.309 1.00 0.00 H new ATOM 176 N GLN A 11 3.916 -1.332 -0.477 1.00 0.00 N ATOM 177 CA GLN A 11 4.442 -0.446 -1.547 1.00 0.00 C ATOM 178 C GLN A 11 4.706 1.039 -1.129 1.00 0.00 C ATOM 179 O GLN A 11 4.948 1.854 -2.019 1.00 0.00 O ATOM 180 CB GLN A 11 3.512 -0.493 -2.793 1.00 0.00 C ATOM 181 CG GLN A 11 3.213 -1.894 -3.362 1.00 0.00 C ATOM 182 CD GLN A 11 2.509 -1.866 -4.735 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.029 -1.344 -5.718 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.325 -2.435 -4.845 1.00 0.00 N ATOM 0 H GLN A 11 2.902 -1.287 -0.372 1.00 0.00 H new ATOM 0 HA GLN A 11 5.427 -0.851 -1.781 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.566 -0.019 -2.533 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.964 0.109 -3.582 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.148 -2.447 -3.454 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.589 -2.439 -2.654 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.890 -2.869 -4.031 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.844 -2.441 -5.744 1.00 0.00 H new HETATM 193 N AIB A 12 4.732 1.374 0.182 1.00 0.00 N HETATM 194 CA AIB A 12 5.517 2.492 0.794 1.00 0.00 C HETATM 195 C AIB A 12 7.029 1.993 0.994 1.00 0.00 C HETATM 196 O AIB A 12 7.930 2.555 0.346 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.773 2.868 2.117 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.437 3.817 -0.018 1.00 0.00 C HETATM 0 H AIB A 12 4.189 0.859 0.876 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.301 3.683 2.612 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.755 3.183 1.885 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.743 2.001 2.777 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.028 4.585 0.481 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.828 3.653 -1.022 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.399 4.142 -0.082 1.00 0.00 H new HETATM 206 N HYP A 13 7.405 0.933 1.792 1.00 0.00 N HETATM 207 CA HYP A 13 8.810 0.469 1.937 1.00 0.00 C HETATM 208 C HYP A 13 9.503 -0.169 0.696 1.00 0.00 C HETATM 209 O HYP A 13 10.701 0.062 0.533 1.00 0.00 O HETATM 210 CB HYP A 13 8.777 -0.499 3.133 1.00 0.00 C HETATM 211 CG HYP A 13 7.315 -0.883 3.385 1.00 0.00 C HETATM 212 CD HYP A 13 6.477 0.103 2.574 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.010 -0.792 4.773 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.870 0.724 3.233 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.790 -0.429 1.915 1.00 0.00 H new HETATM 0 HG HYP A 13 7.110 -1.911 3.086 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.073 -1.038 4.919 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.374 -1.386 2.923 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.206 -0.028 4.017 1.00 0.00 H new HETATM 0 HA HYP A 13 9.440 1.347 2.078 1.00 0.00 H new HETATM 221 N AIB A 14 8.808 -0.978 -0.149 1.00 0.00 N HETATM 222 CA AIB A 14 9.404 -1.612 -1.372 1.00 0.00 C HETATM 223 C AIB A 14 10.009 -0.560 -2.400 1.00 0.00 C HETATM 224 O AIB A 14 11.169 -0.746 -2.796 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.307 -2.468 -2.054 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.483 -2.637 -0.905 1.00 0.00 C HETATM 0 H AIB A 14 7.825 -1.212 -0.009 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.717 -2.940 -2.947 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.963 -3.237 -1.362 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.469 -1.830 -2.333 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.933 -3.114 -1.776 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.255 -2.119 -0.335 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.016 -3.396 -0.277 1.00 0.00 H new ATOM 234 N PRO A 15 9.363 0.574 -2.823 1.00 0.00 N ATOM 235 CA PRO A 15 10.078 1.717 -3.444 1.00 0.00 C ATOM 236 C PRO A 15 11.012 2.568 -2.532 1.00 0.00 C ATOM 237 O PRO A 15 11.961 3.158 -3.060 1.00 0.00 O ATOM 238 CB PRO A 15 8.949 2.529 -4.100 1.00 0.00 C ATOM 239 CG PRO A 15 7.679 2.194 -3.319 1.00 0.00 C ATOM 240 CD PRO A 15 7.944 0.876 -2.585 1.00 0.00 C ATOM 0 HA PRO A 15 10.827 1.348 -4.145 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.162 3.597 -4.058 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.840 2.266 -5.152 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.439 2.988 -2.612 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.826 2.097 -3.991 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.736 0.971 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.304 0.080 -2.965 1.00 0.00 H new HETATM 248 N PHL A 16 10.746 2.653 -1.213 1.00 0.00 N HETATM 249 CA PHL A 16 11.463 3.597 -0.313 1.00 0.00 C HETATM 250 C PHL A 16 12.049 2.847 0.902 1.00 0.00 C HETATM 251 O PHL A 16 12.837 3.715 1.709 1.00 0.00 O HETATM 252 CB PHL A 16 10.504 4.743 0.104 1.00 0.00 C HETATM 253 CG PHL A 16 9.996 5.637 -1.047 1.00 0.00 C HETATM 254 CD1 PHL A 16 10.898 6.418 -1.780 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.651 5.604 -1.432 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.462 7.152 -2.877 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.213 6.344 -2.526 1.00 0.00 C HETATM 258 CZ PHL A 16 9.118 7.118 -3.251 1.00 0.00 C HETATM 0 HZ PHL A 16 8.776 7.696 -4.109 1.00 0.00 H new HETATM 0 HO PHL A 16 13.195 3.216 2.473 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.163 6.319 -2.816 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.170 7.755 -3.445 1.00 0.00 H new HETATM 0 HD2 PHL A 16 7.942 4.995 -0.871 1.00 0.00 H new HETATM 0 HD1 PHL A 16 11.948 6.451 -1.489 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.240 2.426 1.498 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.659 2.012 0.558 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.642 4.306 0.609 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.014 5.373 0.832 1.00 0.00 H new HETATM 0 HA PHL A 16 12.306 4.043 -0.841 1.00 0.00 H new HETATM 0 H PHL A 16 10.699 1.661 -0.979 1.00 0.00 H new TER 271 PHL A 16