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 78:sc= 0.777 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 -11.637 -1.672 -0.937 1.00 0.00 C HETATM 2 O ACE A 0 -10.536 -1.734 -1.490 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.634 -2.819 -1.083 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.865 -3.227 -0.099 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.549 -2.449 -1.547 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.201 -3.600 -1.707 1.00 0.00 H new ATOM 7 N TRP A 1 -12.032 -0.640 -0.175 1.00 0.00 N ATOM 8 CA TRP A 1 -11.167 0.552 0.095 1.00 0.00 C ATOM 9 C TRP A 1 -10.014 0.273 1.108 1.00 0.00 C ATOM 10 O TRP A 1 -8.876 0.680 0.864 1.00 0.00 O ATOM 11 CB TRP A 1 -11.963 1.805 0.567 1.00 0.00 C ATOM 12 CG TRP A 1 -13.262 2.188 -0.159 1.00 0.00 C ATOM 13 CD1 TRP A 1 -13.548 2.079 -1.540 1.00 0.00 C ATOM 14 CD2 TRP A 1 -14.418 2.682 0.418 1.00 0.00 C ATOM 15 NE1 TRP A 1 -14.866 2.469 -1.831 1.00 0.00 N ATOM 16 CE2 TRP A 1 -15.387 2.843 -0.603 1.00 0.00 C ATOM 17 CE3 TRP A 1 -14.727 3.015 1.764 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -16.677 3.335 -0.285 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -16.002 3.504 2.050 1.00 0.00 C ATOM 20 CH2 TRP A 1 -16.961 3.661 1.045 1.00 0.00 C ATOM 0 H TRP A 1 -12.947 -0.594 0.273 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.726 0.767 -0.878 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.206 1.661 1.620 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.291 2.661 0.509 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -12.840 1.738 -2.280 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -15.332 2.475 -2.738 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -13.993 2.893 2.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -17.426 3.456 -1.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -16.253 3.766 3.067 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -17.939 4.041 1.300 1.00 0.00 H new ATOM 31 N ILE A 2 -10.310 -0.414 2.236 1.00 0.00 N ATOM 32 CA ILE A 2 -9.281 -0.864 3.217 1.00 0.00 C ATOM 33 C ILE A 2 -8.373 -2.004 2.645 1.00 0.00 C ATOM 34 O ILE A 2 -7.160 -1.930 2.847 1.00 0.00 O ATOM 35 CB ILE A 2 -9.889 -1.188 4.639 1.00 0.00 C ATOM 36 CG1 ILE A 2 -10.849 -0.106 5.243 1.00 0.00 C ATOM 37 CG2 ILE A 2 -8.778 -1.464 5.689 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.328 -0.215 4.831 1.00 0.00 C ATOM 0 H ILE A 2 -11.262 -0.673 2.495 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.616 -0.016 3.383 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.491 -2.074 4.440 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.790 -0.161 6.330 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.483 0.879 4.954 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.236 -1.683 6.654 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.179 -2.317 5.370 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.139 -0.586 5.781 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.898 0.583 5.307 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.412 -0.124 3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.723 -1.181 5.146 1.00 0.00 H new ATOM 50 N GLN A 3 -8.916 -2.999 1.907 1.00 0.00 N ATOM 51 CA GLN A 3 -8.110 -3.936 1.070 1.00 0.00 C ATOM 52 C GLN A 3 -7.128 -3.274 0.058 1.00 0.00 C ATOM 53 O GLN A 3 -5.988 -3.733 -0.022 1.00 0.00 O ATOM 54 CB GLN A 3 -9.062 -4.923 0.332 1.00 0.00 C ATOM 55 CG GLN A 3 -9.582 -6.108 1.187 1.00 0.00 C ATOM 56 CD GLN A 3 -8.860 -7.440 0.896 1.00 0.00 C ATOM 57 OE1 GLN A 3 -7.719 -7.655 1.306 1.00 0.00 O ATOM 58 NE2 GLN A 3 -9.496 -8.350 0.171 1.00 0.00 N ATOM 0 H GLN A 3 -9.919 -3.180 1.870 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.460 -4.459 1.772 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.919 -4.363 -0.043 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.540 -5.325 -0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.464 -5.863 2.243 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -10.649 -6.235 1.006 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -10.441 -8.165 -0.165 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -9.040 -9.235 -0.051 1.00 0.00 H new HETATM 67 N DIV A 4 -7.544 -2.218 -0.688 1.00 0.00 N HETATM 68 CA DIV A 4 -6.682 -1.426 -1.613 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.222 -2.356 -2.785 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.250 -2.905 -3.796 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.565 -0.278 -2.192 1.00 0.00 C HETATM 72 C DIV A 4 -5.460 -0.749 -0.863 1.00 0.00 C HETATM 73 O DIV A 4 -4.305 -0.911 -1.267 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.995 -3.501 -3.270 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.742 -2.074 -4.302 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.740 -3.528 -4.531 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.412 -0.706 -2.728 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.930 0.347 -1.377 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.971 0.328 -2.876 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.471 -1.809 -3.354 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.720 -3.214 -2.337 1.00 0.00 H new ATOM 83 N ILE A 5 -5.710 -0.029 0.255 1.00 0.00 N ATOM 84 CA ILE A 5 -4.642 0.526 1.149 1.00 0.00 C ATOM 85 C ILE A 5 -3.753 -0.586 1.829 1.00 0.00 C ATOM 86 O ILE A 5 -2.593 -0.306 2.130 1.00 0.00 O ATOM 87 CB ILE A 5 -5.259 1.558 2.172 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.086 2.715 1.514 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.181 2.206 3.085 1.00 0.00 C ATOM 90 CD1 ILE A 5 -7.104 3.405 2.439 1.00 0.00 C ATOM 0 H ILE A 5 -6.655 0.189 0.571 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.940 1.074 0.521 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.941 0.944 2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.392 3.468 1.139 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.618 2.314 0.651 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.658 2.907 3.770 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.674 1.429 3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.454 2.737 2.470 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.623 4.189 1.888 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.828 2.672 2.795 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.583 3.843 3.290 1.00 0.00 H new ATOM 102 N THR A 6 -4.264 -1.818 2.044 1.00 0.00 N ATOM 103 CA THR A 6 -3.474 -2.983 2.533 1.00 0.00 C ATOM 104 C THR A 6 -2.503 -3.570 1.468 1.00 0.00 C ATOM 105 O THR A 6 -1.335 -3.760 1.808 1.00 0.00 O ATOM 106 CB THR A 6 -4.430 -4.025 3.185 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.136 -3.412 4.260 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.753 -5.281 3.764 1.00 0.00 C ATOM 0 H THR A 6 -5.246 -2.040 1.883 1.00 0.00 H new ATOM 0 HA THR A 6 -2.793 -2.637 3.310 1.00 0.00 H new ATOM 0 HB THR A 6 -5.072 -4.351 2.367 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.867 -2.866 3.902 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.510 -5.938 4.192 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.223 -5.807 2.970 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.046 -4.988 4.540 1.00 0.00 H new HETATM 116 N AIB A 7 -2.934 -3.829 0.210 1.00 0.00 N HETATM 117 CA AIB A 7 -2.007 -4.122 -0.943 1.00 0.00 C HETATM 118 C AIB A 7 -0.880 -3.033 -1.174 1.00 0.00 C HETATM 119 O AIB A 7 0.281 -3.347 -1.460 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.890 -4.169 -2.219 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.398 -5.543 -0.774 1.00 0.00 C HETATM 0 H AIB A 7 -3.921 -3.844 -0.047 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.265 -4.379 -3.087 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.640 -4.953 -2.114 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.386 -3.208 -2.354 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.728 -5.753 -1.608 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.840 -5.591 0.161 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.199 -6.282 -0.756 1.00 0.00 H new ATOM 129 N LEU A 8 -1.245 -1.742 -1.039 1.00 0.00 N ATOM 130 CA LEU A 8 -0.307 -0.591 -1.128 1.00 0.00 C ATOM 131 C LEU A 8 0.537 -0.283 0.156 1.00 0.00 C ATOM 132 O LEU A 8 1.502 0.476 0.033 1.00 0.00 O ATOM 133 CB LEU A 8 -1.136 0.638 -1.602 1.00 0.00 C ATOM 134 CG LEU A 8 -1.579 0.616 -3.098 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.837 1.472 -3.347 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.437 1.040 -4.045 1.00 0.00 C ATOM 0 H LEU A 8 -2.209 -1.460 -0.863 1.00 0.00 H new ATOM 0 HA LEU A 8 0.471 -0.856 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.027 0.715 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.548 1.539 -1.429 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.834 -0.419 -3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.106 1.425 -4.402 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.662 1.091 -2.745 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.634 2.506 -3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.789 1.010 -5.076 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.118 2.053 -3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.404 0.357 -3.929 1.00 0.00 H new HETATM 148 N AIB A 9 0.223 -0.852 1.352 1.00 0.00 N HETATM 149 CA AIB A 9 1.027 -0.716 2.609 1.00 0.00 C HETATM 150 C AIB A 9 2.510 -1.264 2.443 1.00 0.00 C HETATM 151 O AIB A 9 3.429 -0.480 2.708 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.275 -1.487 3.732 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.984 0.779 3.070 1.00 0.00 C HETATM 0 H AIB A 9 -0.609 -1.429 1.477 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.834 -1.409 4.664 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.717 -1.057 3.867 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.181 -2.536 3.453 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.565 0.895 3.985 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.406 1.413 2.290 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.049 1.073 3.257 1.00 0.00 H new HETATM 161 N HYP A 10 2.845 -2.512 1.965 1.00 0.00 N HETATM 162 CA HYP A 10 4.223 -2.868 1.523 1.00 0.00 C HETATM 163 C HYP A 10 4.786 -2.158 0.247 1.00 0.00 C HETATM 164 O HYP A 10 5.984 -2.310 -0.010 1.00 0.00 O HETATM 165 CB HYP A 10 4.156 -4.401 1.372 1.00 0.00 C HETATM 166 CG HYP A 10 2.696 -4.711 1.052 1.00 0.00 C HETATM 167 CD HYP A 10 1.919 -3.649 1.830 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.334 -6.017 1.486 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.611 -4.023 2.806 1.00 0.00 H new HETATM 0 HD22 HYP A 10 1.013 -3.357 1.300 1.00 0.00 H new HETATM 0 HG HYP A 10 2.493 -4.690 -0.019 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.393 -6.185 1.269 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.815 -4.747 0.576 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.473 -4.901 2.288 1.00 0.00 H new HETATM 0 HA HYP A 10 4.946 -2.510 2.256 1.00 0.00 H new ATOM 176 N GLN A 11 3.995 -1.340 -0.491 1.00 0.00 N ATOM 177 CA GLN A 11 4.514 -0.420 -1.535 1.00 0.00 C ATOM 178 C GLN A 11 4.773 1.051 -1.071 1.00 0.00 C ATOM 179 O GLN A 11 5.032 1.889 -1.935 1.00 0.00 O ATOM 180 CB GLN A 11 3.569 -0.427 -2.775 1.00 0.00 C ATOM 181 CG GLN A 11 3.271 -1.809 -3.388 1.00 0.00 C ATOM 182 CD GLN A 11 2.552 -1.738 -4.750 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.048 -1.155 -5.712 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.386 -2.342 -4.872 1.00 0.00 N ATOM 0 H GLN A 11 2.982 -1.299 -0.380 1.00 0.00 H new ATOM 0 HA GLN A 11 5.498 -0.814 -1.789 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.623 0.033 -2.489 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.010 0.204 -3.547 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.208 -2.353 -3.509 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.658 -2.381 -2.692 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.976 -2.825 -4.073 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.894 -2.326 -5.766 1.00 0.00 H new HETATM 193 N AIB A 12 4.785 1.356 0.250 1.00 0.00 N HETATM 194 CA AIB A 12 5.568 2.454 0.897 1.00 0.00 C HETATM 195 C AIB A 12 7.082 1.953 1.066 1.00 0.00 C HETATM 196 O AIB A 12 7.975 2.540 0.429 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.836 2.784 2.239 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.475 3.805 0.129 1.00 0.00 C HETATM 0 H AIB A 12 4.231 0.828 0.925 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.367 3.583 2.756 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.816 3.104 2.028 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.814 1.895 2.870 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.064 4.560 0.649 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.861 3.676 -0.882 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.434 4.126 0.082 1.00 0.00 H new HETATM 206 N HYP A 13 7.470 0.868 1.822 1.00 0.00 N HETATM 207 CA HYP A 13 8.878 0.408 1.941 1.00 0.00 C HETATM 208 C HYP A 13 9.569 -0.178 0.675 1.00 0.00 C HETATM 209 O HYP A 13 10.765 0.066 0.513 1.00 0.00 O HETATM 210 CB HYP A 13 8.861 -0.603 3.104 1.00 0.00 C HETATM 211 CG HYP A 13 7.404 -1.000 3.361 1.00 0.00 C HETATM 212 CD HYP A 13 6.553 0.009 2.587 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.114 -0.951 4.753 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.950 0.606 3.271 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.862 -0.505 1.919 1.00 0.00 H new HETATM 0 HG HYP A 13 7.199 -2.020 3.035 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.179 -1.205 4.902 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.457 -1.481 2.855 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.300 -0.162 3.999 1.00 0.00 H new HETATM 0 HA HYP A 13 9.503 1.285 2.109 1.00 0.00 H new HETATM 221 N AIB A 14 8.875 -0.959 -0.198 1.00 0.00 N HETATM 222 CA AIB A 14 9.472 -1.547 -1.443 1.00 0.00 C HETATM 223 C AIB A 14 10.077 -0.460 -2.434 1.00 0.00 C HETATM 224 O AIB A 14 11.240 -0.625 -2.830 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.380 -2.388 -2.151 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.556 -2.581 -1.010 1.00 0.00 C HETATM 0 H AIB A 14 7.893 -1.201 -0.065 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.791 -2.826 -3.060 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.044 -3.183 -1.485 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.536 -1.747 -2.406 1.00 0.00 H new HETATM 0 HB21 AIB A 14 11.009 -3.026 -1.896 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.325 -2.078 -0.423 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.093 -3.363 -0.407 1.00 0.00 H new ATOM 234 N PRO A 15 9.425 0.684 -2.822 1.00 0.00 N ATOM 235 CA PRO A 15 10.136 1.853 -3.398 1.00 0.00 C ATOM 236 C PRO A 15 11.059 2.681 -2.455 1.00 0.00 C ATOM 237 O PRO A 15 12.010 3.293 -2.955 1.00 0.00 O ATOM 238 CB PRO A 15 9.001 2.681 -4.029 1.00 0.00 C ATOM 239 CG PRO A 15 7.730 2.308 -3.269 1.00 0.00 C ATOM 240 CD PRO A 15 8.006 0.973 -2.570 1.00 0.00 C ATOM 0 HA PRO A 15 10.892 1.512 -4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.205 3.748 -3.946 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.900 2.457 -5.091 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.474 3.079 -2.542 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.884 2.219 -3.951 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.803 1.040 -1.501 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.368 0.183 -2.967 1.00 0.00 H new HETATM 248 N PHL A 16 10.776 2.732 -1.138 1.00 0.00 N HETATM 249 CA PHL A 16 11.462 3.671 -0.207 1.00 0.00 C HETATM 250 C PHL A 16 12.041 2.889 0.996 1.00 0.00 C HETATM 251 O PHL A 16 12.738 3.747 1.890 1.00 0.00 O HETATM 252 CB PHL A 16 10.478 4.797 0.204 1.00 0.00 C HETATM 253 CG PHL A 16 9.979 5.705 -0.945 1.00 0.00 C HETATM 254 CD1 PHL A 16 8.636 5.688 -1.335 1.00 0.00 C HETATM 255 CD2 PHL A 16 10.891 6.490 -1.665 1.00 0.00 C HETATM 256 CE1 PHL A 16 8.206 6.448 -2.420 1.00 0.00 C HETATM 257 CE2 PHL A 16 10.461 7.244 -2.754 1.00 0.00 C HETATM 258 CZ PHL A 16 9.118 7.228 -3.128 1.00 0.00 C HETATM 0 HZ PHL A 16 8.781 7.826 -3.975 1.00 0.00 H new HETATM 0 HO PHL A 16 13.090 3.222 2.639 1.00 0.00 H new HETATM 0 HE2 PHL A 16 11.175 7.847 -3.315 1.00 0.00 H new HETATM 0 HE1 PHL A 16 7.157 6.433 -2.715 1.00 0.00 H new HETATM 0 HD2 PHL A 16 11.940 6.510 -1.371 1.00 0.00 H new HETATM 0 HD1 PHL A 16 7.921 5.076 -0.786 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.233 2.387 1.528 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.716 2.112 0.636 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.612 4.340 0.684 1.00 0.00 H new HETATM 0 HB2 PHL A 16 10.964 5.423 0.952 1.00 0.00 H new HETATM 0 HA PHL A 16 12.308 4.152 -0.697 1.00 0.00 H new HETATM 0 H PHL A 16 10.746 1.735 -0.926 1.00 0.00 H new TER 271 PHL A 16