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= 0.728 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 -91:sc= 0.243 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.682 -1.803 -1.052 1.00 0.00 C HETATM 2 O ACE A 0 -10.580 -1.874 -1.598 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.607 -3.014 -1.049 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.817 -3.309 -0.021 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.540 -2.760 -1.552 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.126 -3.840 -1.572 1.00 0.00 H new ATOM 7 N TRP A 1 -12.122 -0.713 -0.401 1.00 0.00 N ATOM 8 CA TRP A 1 -11.238 0.454 -0.099 1.00 0.00 C ATOM 9 C TRP A 1 -10.170 0.186 1.006 1.00 0.00 C ATOM 10 O TRP A 1 -9.017 0.585 0.820 1.00 0.00 O ATOM 11 CB TRP A 1 -12.057 1.745 0.213 1.00 0.00 C ATOM 12 CG TRP A 1 -12.325 2.712 -0.956 1.00 0.00 C ATOM 13 CD1 TRP A 1 -11.425 3.063 -1.993 1.00 0.00 C ATOM 14 CD2 TRP A 1 -13.376 3.609 -1.074 1.00 0.00 C ATOM 15 NE1 TRP A 1 -11.899 4.137 -2.766 1.00 0.00 N ATOM 16 CE2 TRP A 1 -13.098 4.476 -2.164 1.00 0.00 C ATOM 17 CE3 TRP A 1 -14.518 3.827 -0.262 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -13.946 5.580 -2.427 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -15.350 4.908 -0.554 1.00 0.00 C ATOM 20 CH2 TRP A 1 -15.064 5.776 -1.618 1.00 0.00 C ATOM 0 H TRP A 1 -13.080 -0.604 -0.069 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.676 0.617 -1.019 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -13.019 1.442 0.628 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.533 2.297 0.993 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -10.484 2.563 -2.169 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -11.461 4.567 -3.581 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.739 3.169 0.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -13.730 6.258 -3.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -16.229 5.079 0.049 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -15.721 6.610 -1.814 1.00 0.00 H new ATOM 31 N ILE A 2 -10.517 -0.490 2.122 1.00 0.00 N ATOM 32 CA ILE A 2 -9.507 -0.973 3.118 1.00 0.00 C ATOM 33 C ILE A 2 -8.528 -2.075 2.587 1.00 0.00 C ATOM 34 O ILE A 2 -7.339 -2.012 2.901 1.00 0.00 O ATOM 35 CB ILE A 2 -10.133 -1.308 4.523 1.00 0.00 C ATOM 36 CG1 ILE A 2 -11.187 -2.463 4.554 1.00 0.00 C ATOM 37 CG2 ILE A 2 -10.709 -0.044 5.208 1.00 0.00 C ATOM 38 CD1 ILE A 2 -10.622 -3.852 4.887 1.00 0.00 C ATOM 0 H ILE A 2 -11.481 -0.718 2.365 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.859 -0.112 3.279 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.282 -1.689 5.088 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.954 -2.214 5.288 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.679 -2.511 3.582 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.132 -0.315 6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.913 0.686 5.352 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -11.488 0.388 4.579 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -11.430 -4.584 4.884 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.878 -4.130 4.141 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.157 -3.829 5.873 1.00 0.00 H new ATOM 50 N GLN A 3 -8.996 -3.018 1.742 1.00 0.00 N ATOM 51 CA GLN A 3 -8.128 -3.889 0.902 1.00 0.00 C ATOM 52 C GLN A 3 -7.127 -3.137 -0.024 1.00 0.00 C ATOM 53 O GLN A 3 -5.962 -3.533 -0.051 1.00 0.00 O ATOM 54 CB GLN A 3 -9.018 -4.878 0.088 1.00 0.00 C ATOM 55 CG GLN A 3 -9.118 -6.317 0.647 1.00 0.00 C ATOM 56 CD GLN A 3 -7.955 -7.231 0.211 1.00 0.00 C ATOM 57 OE1 GLN A 3 -7.822 -7.574 -0.964 1.00 0.00 O ATOM 58 NE2 GLN A 3 -7.100 -7.658 1.126 1.00 0.00 N ATOM 0 H GLN A 3 -9.992 -3.202 1.618 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.487 -4.433 1.595 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -10.024 -4.463 0.025 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.631 -4.931 -0.930 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.146 -6.274 1.736 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -10.059 -6.760 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -7.210 -7.374 2.099 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.330 -8.271 0.858 1.00 0.00 H new HETATM 67 N DIV A 4 -7.556 -2.083 -0.765 1.00 0.00 N HETATM 68 CA DIV A 4 -6.697 -1.251 -1.660 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.188 -2.153 -2.834 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.171 -2.700 -3.889 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.603 -0.121 -2.245 1.00 0.00 C HETATM 72 C DIV A 4 -5.504 -0.548 -0.883 1.00 0.00 C HETATM 73 O DIV A 4 -4.339 -0.646 -1.284 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.924 -3.318 -3.399 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.659 -1.868 -4.398 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.626 -3.301 -4.617 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.424 -0.567 -2.806 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -8.005 0.481 -1.430 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -7.013 0.513 -2.907 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.427 -1.585 -3.369 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.688 -3.012 -2.386 1.00 0.00 H new ATOM 83 N ILE A 5 -5.795 0.131 0.253 1.00 0.00 N ATOM 84 CA ILE A 5 -4.761 0.714 1.168 1.00 0.00 C ATOM 85 C ILE A 5 -3.838 -0.378 1.839 1.00 0.00 C ATOM 86 O ILE A 5 -2.667 -0.087 2.087 1.00 0.00 O ATOM 87 CB ILE A 5 -5.452 1.692 2.193 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.249 2.866 1.531 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.479 2.323 3.228 1.00 0.00 C ATOM 90 CD1 ILE A 5 -7.446 3.350 2.367 1.00 0.00 C ATOM 0 H ILE A 5 -6.751 0.295 0.568 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.064 1.303 0.573 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.146 1.023 2.702 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.572 3.704 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.607 2.544 0.553 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.035 2.982 3.895 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.005 1.533 3.811 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.714 2.897 2.705 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.949 4.164 1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.145 2.526 2.513 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.094 3.703 3.336 1.00 0.00 H new ATOM 102 N THR A 6 -4.338 -1.610 2.095 1.00 0.00 N ATOM 103 CA THR A 6 -3.524 -2.768 2.566 1.00 0.00 C ATOM 104 C THR A 6 -2.542 -3.345 1.501 1.00 0.00 C ATOM 105 O THR A 6 -1.381 -3.533 1.860 1.00 0.00 O ATOM 106 CB THR A 6 -4.450 -3.823 3.244 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.140 -3.214 4.332 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.741 -5.065 3.818 1.00 0.00 C ATOM 0 H THR A 6 -5.326 -1.835 1.981 1.00 0.00 H new ATOM 0 HA THR A 6 -2.835 -2.403 3.328 1.00 0.00 H new ATOM 0 HB THR A 6 -5.103 -4.165 2.441 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.926 -2.736 3.994 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.479 -5.731 4.265 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.218 -5.588 3.017 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.024 -4.756 4.578 1.00 0.00 H new HETATM 116 N AIB A 7 -2.944 -3.587 0.229 1.00 0.00 N HETATM 117 CA AIB A 7 -1.988 -3.870 -0.907 1.00 0.00 C HETATM 118 C AIB A 7 -0.866 -2.768 -1.109 1.00 0.00 C HETATM 119 O AIB A 7 0.300 -3.074 -1.372 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.841 -3.918 -2.201 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.359 -5.285 -0.733 1.00 0.00 C HETATM 0 H AIB A 7 -3.925 -3.595 -0.052 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.195 -4.120 -3.055 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.588 -4.707 -2.115 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.341 -2.960 -2.343 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.671 -5.481 -1.556 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.817 -5.328 0.211 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.148 -6.037 -0.733 1.00 0.00 H new ATOM 129 N LEU A 8 -1.246 -1.481 -0.968 1.00 0.00 N ATOM 130 CA LEU A 8 -0.312 -0.326 -1.019 1.00 0.00 C ATOM 131 C LEU A 8 0.562 -0.080 0.259 1.00 0.00 C ATOM 132 O LEU A 8 1.548 0.652 0.140 1.00 0.00 O ATOM 133 CB LEU A 8 -1.145 0.923 -1.427 1.00 0.00 C ATOM 134 CG LEU A 8 -1.599 0.970 -2.919 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.792 1.920 -3.136 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.441 1.360 -3.860 1.00 0.00 C ATOM 0 H LEU A 8 -2.216 -1.207 -0.814 1.00 0.00 H new ATOM 0 HA LEU A 8 0.453 -0.556 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.031 0.969 -0.794 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.556 1.816 -1.216 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.921 -0.042 -3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.071 1.919 -4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.638 1.585 -2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.512 2.930 -2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.800 1.381 -4.889 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.066 2.346 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.362 0.629 -3.771 1.00 0.00 H new HETATM 148 N AIB A 9 0.249 -0.672 1.446 1.00 0.00 N HETATM 149 CA AIB A 9 1.078 -0.604 2.696 1.00 0.00 C HETATM 150 C AIB A 9 2.541 -1.198 2.486 1.00 0.00 C HETATM 151 O AIB A 9 3.490 -0.451 2.735 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.306 -1.372 3.809 1.00 0.00 C HETATM 153 CB2 AIB A 9 1.100 0.878 3.197 1.00 0.00 C HETATM 0 H AIB A 9 -0.602 -1.221 1.569 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.880 -1.344 4.735 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.665 -0.902 3.969 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.162 -2.408 3.503 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.698 0.946 4.105 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.535 1.516 2.427 1.00 0.00 H new HETATM 0 HB23 AIB A 9 0.082 1.206 3.408 1.00 0.00 H new HETATM 161 N HYP A 10 2.824 -2.444 1.969 1.00 0.00 N HETATM 162 CA HYP A 10 4.178 -2.836 1.473 1.00 0.00 C HETATM 163 C HYP A 10 4.743 -2.112 0.203 1.00 0.00 C HETATM 164 O HYP A 10 5.930 -2.311 -0.087 1.00 0.00 O HETATM 165 CB HYP A 10 4.045 -4.358 1.277 1.00 0.00 C HETATM 166 CG HYP A 10 2.562 -4.607 1.007 1.00 0.00 C HETATM 167 CD HYP A 10 1.857 -3.546 1.851 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.167 -5.914 1.405 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.585 -3.938 2.831 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.935 -3.212 1.375 1.00 0.00 H new HETATM 0 HG HYP A 10 2.319 -4.542 -0.053 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.213 -6.038 1.219 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.659 -4.701 0.444 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.379 -4.898 2.163 1.00 0.00 H new HETATM 0 HA HYP A 10 4.931 -2.521 2.195 1.00 0.00 H new ATOM 176 N GLN A 11 3.977 -1.240 -0.491 1.00 0.00 N ATOM 177 CA GLN A 11 4.522 -0.304 -1.516 1.00 0.00 C ATOM 178 C GLN A 11 4.823 1.144 -1.012 1.00 0.00 C ATOM 179 O GLN A 11 5.069 2.009 -1.855 1.00 0.00 O ATOM 180 CB GLN A 11 3.585 -0.259 -2.753 1.00 0.00 C ATOM 181 CG GLN A 11 3.249 -1.621 -3.390 1.00 0.00 C ATOM 182 CD GLN A 11 2.503 -1.491 -4.733 1.00 0.00 C ATOM 183 OE1 GLN A 11 2.991 -0.893 -5.689 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.308 -2.043 -4.840 1.00 0.00 N ATOM 0 H GLN A 11 2.968 -1.161 -0.362 1.00 0.00 H new ATOM 0 HA GLN A 11 5.495 -0.715 -1.783 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.653 0.224 -2.461 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.047 0.372 -3.512 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.171 -2.180 -3.546 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.639 -2.200 -2.696 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.903 -2.540 -4.047 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.790 -1.973 -5.716 1.00 0.00 H new HETATM 193 N AIB A 12 4.870 1.402 0.316 1.00 0.00 N HETATM 194 CA AIB A 12 5.718 2.445 0.978 1.00 0.00 C HETATM 195 C AIB A 12 7.211 1.873 1.118 1.00 0.00 C HETATM 196 O AIB A 12 8.121 2.434 0.488 1.00 0.00 O HETATM 197 CB1 AIB A 12 5.009 2.765 2.334 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.681 3.818 0.244 1.00 0.00 C HETATM 0 H AIB A 12 4.305 0.879 0.985 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.578 3.523 2.872 1.00 0.00 H new HETATM 0 HB12 AIB A 12 4.003 3.136 2.140 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.951 1.859 2.937 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.315 4.530 0.772 1.00 0.00 H new HETATM 0 HB22 AIB A 12 6.045 3.695 -0.776 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.657 4.191 0.221 1.00 0.00 H new HETATM 206 N HYP A 13 7.553 0.752 1.843 1.00 0.00 N HETATM 207 CA HYP A 13 8.934 0.217 1.928 1.00 0.00 C HETATM 208 C HYP A 13 9.588 -0.354 0.634 1.00 0.00 C HETATM 209 O HYP A 13 10.794 -0.153 0.482 1.00 0.00 O HETATM 210 CB HYP A 13 8.879 -0.838 3.053 1.00 0.00 C HETATM 211 CG HYP A 13 7.408 -1.168 3.309 1.00 0.00 C HETATM 212 CD HYP A 13 6.608 -0.081 2.593 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.127 -1.174 4.705 1.00 0.00 O HETATM 0 HD23 HYP A 13 6.055 0.523 3.313 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.875 -0.527 1.921 1.00 0.00 H new HETATM 0 HG HYP A 13 7.149 -2.160 2.939 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.181 -1.385 4.847 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.427 -1.735 2.764 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.349 -0.456 3.959 1.00 0.00 H new HETATM 0 HA HYP A 13 9.601 1.057 2.121 1.00 0.00 H new HETATM 221 N AIB A 14 8.860 -1.075 -0.263 1.00 0.00 N HETATM 222 CA AIB A 14 9.430 -1.647 -1.528 1.00 0.00 C HETATM 223 C AIB A 14 10.048 -0.549 -2.499 1.00 0.00 C HETATM 224 O AIB A 14 11.195 -0.740 -2.925 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.311 -2.439 -2.249 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.493 -2.724 -1.142 1.00 0.00 C HETATM 0 H AIB A 14 7.868 -1.278 -0.136 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.704 -2.864 -3.173 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.958 -3.241 -1.601 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.483 -1.769 -2.481 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.921 -3.154 -2.048 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.283 -2.260 -0.552 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.018 -3.511 -0.557 1.00 0.00 H new ATOM 234 N PRO A 15 9.429 0.630 -2.841 1.00 0.00 N ATOM 235 CA PRO A 15 10.172 1.790 -3.401 1.00 0.00 C ATOM 236 C PRO A 15 11.152 2.538 -2.454 1.00 0.00 C ATOM 237 O PRO A 15 12.111 3.128 -2.964 1.00 0.00 O ATOM 238 CB PRO A 15 9.062 2.687 -3.978 1.00 0.00 C ATOM 239 CG PRO A 15 7.814 2.364 -3.161 1.00 0.00 C ATOM 240 CD PRO A 15 8.026 0.968 -2.557 1.00 0.00 C ATOM 0 HA PRO A 15 10.890 1.445 -4.144 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.325 3.741 -3.893 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.902 2.483 -5.037 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.663 3.106 -2.376 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.925 2.381 -3.791 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.831 0.970 -1.485 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.348 0.240 -3.003 1.00 0.00 H new HETATM 248 N PHL A 16 10.911 2.552 -1.131 1.00 0.00 N HETATM 249 CA PHL A 16 11.667 3.426 -0.193 1.00 0.00 C HETATM 250 C PHL A 16 12.215 2.631 1.011 1.00 0.00 C HETATM 251 O PHL A 16 13.159 1.651 0.598 1.00 0.00 O HETATM 252 CB PHL A 16 10.752 4.588 0.276 1.00 0.00 C HETATM 253 CG PHL A 16 10.224 5.529 -0.829 1.00 0.00 C HETATM 254 CD1 PHL A 16 11.111 6.253 -1.638 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.851 5.611 -1.078 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.629 7.045 -2.674 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.369 6.407 -2.113 1.00 0.00 C HETATM 258 CZ PHL A 16 9.256 7.128 -2.906 1.00 0.00 C HETATM 0 HZ PHL A 16 8.877 7.759 -3.710 1.00 0.00 H new HETATM 0 HO PHL A 16 12.697 0.804 0.426 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.297 6.465 -2.302 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.323 7.601 -3.304 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.153 5.048 -0.458 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.184 6.195 -1.454 1.00 0.00 H new HETATM 0 HC2 PHL A 16 12.684 3.315 1.718 1.00 0.00 H new HETATM 0 HC1 PHL A 16 11.391 2.147 1.535 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.897 4.161 0.800 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.303 5.187 1.001 1.00 0.00 H new HETATM 0 HA PHL A 16 12.529 3.836 -0.718 1.00 0.00 H new HETATM 0 H PHL A 16 10.811 1.557 -0.932 1.00 0.00 H new TER 271 PHL A 16