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=-0.26) USER MOD Single : A 6 THR OG1 : rot 86:sc= 1.01 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 -11.475 -1.576 -1.112 1.00 0.00 C HETATM 2 O ACE A 0 -10.448 -1.351 -1.751 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.265 -2.860 -1.343 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.314 -3.429 -0.415 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.275 -2.612 -1.671 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.772 -3.458 -2.109 1.00 0.00 H new ATOM 7 N TRP A 1 -11.964 -0.757 -0.172 1.00 0.00 N ATOM 8 CA TRP A 1 -11.260 0.478 0.296 1.00 0.00 C ATOM 9 C TRP A 1 -10.049 0.169 1.211 1.00 0.00 C ATOM 10 O TRP A 1 -8.916 0.511 0.854 1.00 0.00 O ATOM 11 CB TRP A 1 -12.199 1.568 0.917 1.00 0.00 C ATOM 12 CG TRP A 1 -13.549 1.143 1.526 1.00 0.00 C ATOM 13 CD1 TRP A 1 -13.744 0.385 2.702 1.00 0.00 C ATOM 14 CD2 TRP A 1 -14.810 1.307 0.976 1.00 0.00 C ATOM 15 NE1 TRP A 1 -15.098 0.048 2.885 1.00 0.00 N ATOM 16 CE2 TRP A 1 -15.740 0.630 1.803 1.00 0.00 C ATOM 17 CE3 TRP A 1 -15.246 1.969 -0.205 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -17.111 0.594 1.448 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -16.605 1.932 -0.523 1.00 0.00 C ATOM 20 CH2 TRP A 1 -17.522 1.253 0.286 1.00 0.00 C ATOM 0 H TRP A 1 -12.857 -0.918 0.295 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.870 0.924 -0.619 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -11.635 2.081 1.696 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -12.407 2.302 0.139 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -12.951 0.099 3.378 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -15.512 -0.499 3.640 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.543 2.488 -0.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -17.825 0.067 2.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -16.955 2.437 -1.411 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -18.565 1.238 0.008 1.00 0.00 H new ATOM 31 N ILE A 2 -10.275 -0.491 2.361 1.00 0.00 N ATOM 32 CA ILE A 2 -9.170 -1.019 3.213 1.00 0.00 C ATOM 33 C ILE A 2 -8.349 -2.198 2.597 1.00 0.00 C ATOM 34 O ILE A 2 -7.150 -2.256 2.873 1.00 0.00 O ATOM 35 CB ILE A 2 -9.603 -1.198 4.711 1.00 0.00 C ATOM 36 CG1 ILE A 2 -8.382 -1.390 5.661 1.00 0.00 C ATOM 37 CG2 ILE A 2 -10.660 -2.305 4.953 1.00 0.00 C ATOM 38 CD1 ILE A 2 -8.592 -0.919 7.109 1.00 0.00 C ATOM 0 H ILE A 2 -11.208 -0.676 2.730 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.417 -0.231 3.229 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.094 -0.256 4.957 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.118 -2.447 5.676 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.530 -0.854 5.243 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.897 -2.356 6.016 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -11.564 -2.074 4.390 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.263 -3.265 4.624 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.684 -1.097 7.685 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.822 0.146 7.115 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.419 -1.472 7.555 1.00 0.00 H new ATOM 50 N GLN A 3 -8.911 -3.071 1.731 1.00 0.00 N ATOM 51 CA GLN A 3 -8.093 -3.976 0.868 1.00 0.00 C ATOM 52 C GLN A 3 -7.113 -3.247 -0.103 1.00 0.00 C ATOM 53 O GLN A 3 -5.958 -3.671 -0.168 1.00 0.00 O ATOM 54 CB GLN A 3 -8.984 -4.989 0.100 1.00 0.00 C ATOM 55 CG GLN A 3 -9.474 -6.177 0.970 1.00 0.00 C ATOM 56 CD GLN A 3 -10.384 -7.192 0.255 1.00 0.00 C ATOM 57 OE1 GLN A 3 -10.751 -7.060 -0.914 1.00 0.00 O ATOM 58 NE2 GLN A 3 -10.775 -8.244 0.957 1.00 0.00 N ATOM 0 H GLN A 3 -9.918 -3.174 1.606 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.455 -4.519 1.565 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.850 -4.464 -0.303 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.424 -5.380 -0.750 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -8.602 -6.706 1.356 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -10.011 -5.777 1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -10.471 -8.353 1.925 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -11.380 -8.946 0.530 1.00 0.00 H new HETATM 67 N DIV A 4 -7.538 -2.175 -0.825 1.00 0.00 N HETATM 68 CA DIV A 4 -6.672 -1.343 -1.718 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.184 -2.235 -2.909 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.193 -2.776 -3.942 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.544 -0.178 -2.281 1.00 0.00 C HETATM 72 C DIV A 4 -5.463 -0.674 -0.947 1.00 0.00 C HETATM 73 O DIV A 4 -4.303 -0.816 -1.346 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.932 -3.399 -3.437 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.695 -1.942 -4.432 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.666 -3.371 -4.688 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.381 -0.590 -2.844 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.923 0.424 -1.456 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.937 0.446 -2.937 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.438 -1.660 -3.458 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.671 -3.095 -2.479 1.00 0.00 H new ATOM 83 N ILE A 5 -5.727 0.038 0.175 1.00 0.00 N ATOM 84 CA ILE A 5 -4.662 0.627 1.050 1.00 0.00 C ATOM 85 C ILE A 5 -3.785 -0.463 1.777 1.00 0.00 C ATOM 86 O ILE A 5 -2.629 -0.167 2.090 1.00 0.00 O ATOM 87 CB ILE A 5 -5.255 1.737 2.004 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.081 2.845 1.266 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.154 2.444 2.845 1.00 0.00 C ATOM 90 CD1 ILE A 5 -7.017 3.682 2.155 1.00 0.00 C ATOM 0 H ILE A 5 -6.674 0.224 0.505 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.950 1.140 0.403 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.930 1.180 2.653 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.385 3.519 0.767 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.678 2.370 0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.613 3.198 3.484 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.640 1.708 3.463 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.437 2.922 2.177 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.539 4.417 1.543 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.745 3.027 2.635 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.432 4.195 2.918 1.00 0.00 H new ATOM 102 N THR A 6 -4.283 -1.702 2.000 1.00 0.00 N ATOM 103 CA THR A 6 -3.465 -2.856 2.471 1.00 0.00 C ATOM 104 C THR A 6 -2.508 -3.448 1.392 1.00 0.00 C ATOM 105 O THR A 6 -1.342 -3.645 1.726 1.00 0.00 O ATOM 106 CB THR A 6 -4.376 -3.904 3.181 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.007 -3.295 4.305 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.670 -5.166 3.713 1.00 0.00 C ATOM 0 H THR A 6 -5.266 -1.935 1.859 1.00 0.00 H new ATOM 0 HA THR A 6 -2.764 -2.481 3.217 1.00 0.00 H new ATOM 0 HB THR A 6 -5.066 -4.226 2.401 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.828 -2.844 4.015 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.402 -5.821 4.186 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.193 -5.692 2.886 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.914 -4.879 4.444 1.00 0.00 H new HETATM 116 N AIB A 7 -2.937 -3.709 0.134 1.00 0.00 N HETATM 117 CA AIB A 7 -2.010 -4.055 -1.010 1.00 0.00 C HETATM 118 C AIB A 7 -0.863 -2.993 -1.260 1.00 0.00 C HETATM 119 O AIB A 7 0.300 -3.335 -1.511 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.892 -4.112 -2.285 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.428 -5.485 -0.807 1.00 0.00 C HETATM 0 H AIB A 7 -3.922 -3.690 -0.132 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.271 -4.359 -3.146 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.661 -4.874 -2.161 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.364 -3.143 -2.444 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.761 -5.727 -1.635 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.872 -5.522 0.130 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.243 -6.208 -0.774 1.00 0.00 H new ATOM 129 N LEU A 8 -1.218 -1.696 -1.176 1.00 0.00 N ATOM 130 CA LEU A 8 -0.272 -0.554 -1.287 1.00 0.00 C ATOM 131 C LEU A 8 0.532 -0.190 0.008 1.00 0.00 C ATOM 132 O LEU A 8 1.499 0.566 -0.113 1.00 0.00 O ATOM 133 CB LEU A 8 -1.086 0.642 -1.858 1.00 0.00 C ATOM 134 CG LEU A 8 -1.445 0.537 -3.377 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.709 1.338 -3.748 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.259 0.958 -4.270 1.00 0.00 C ATOM 0 H LEU A 8 -2.183 -1.401 -1.027 1.00 0.00 H new ATOM 0 HA LEU A 8 0.538 -0.846 -1.956 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.010 0.737 -1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.517 1.558 -1.698 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.663 -0.515 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.910 1.228 -4.814 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.559 0.962 -3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.554 2.391 -3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.545 0.872 -5.318 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.013 1.991 -4.051 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.594 0.309 -4.072 1.00 0.00 H new HETATM 148 N AIB A 9 0.181 -0.718 1.217 1.00 0.00 N HETATM 149 CA AIB A 9 0.953 -0.544 2.496 1.00 0.00 C HETATM 150 C AIB A 9 2.437 -1.107 2.388 1.00 0.00 C HETATM 151 O AIB A 9 3.355 -0.319 2.626 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.173 -1.266 3.635 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.909 0.969 2.891 1.00 0.00 C HETATM 0 H AIB A 9 -0.658 -1.286 1.338 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.714 -1.154 4.574 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.819 -0.825 3.733 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.077 -2.325 3.396 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.463 1.119 3.817 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.359 1.565 2.098 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.127 1.278 3.034 1.00 0.00 H new HETATM 161 N HYP A 10 2.772 -2.379 1.983 1.00 0.00 N HETATM 162 CA HYP A 10 4.153 -2.771 1.577 1.00 0.00 C HETATM 163 C HYP A 10 4.758 -2.118 0.287 1.00 0.00 C HETATM 164 O HYP A 10 5.960 -2.293 0.062 1.00 0.00 O HETATM 165 CB HYP A 10 4.050 -4.307 1.469 1.00 0.00 C HETATM 166 CG HYP A 10 2.595 -4.578 1.085 1.00 0.00 C HETATM 167 CD HYP A 10 1.825 -3.497 1.842 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.171 -5.880 1.472 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.493 -3.858 2.816 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.933 -3.192 1.295 1.00 0.00 H new HETATM 0 HG HYP A 10 2.437 -4.546 0.007 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.236 -6.011 1.210 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.736 -4.697 0.717 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.305 -4.787 2.413 1.00 0.00 H new HETATM 0 HA HYP A 10 4.869 -2.398 2.310 1.00 0.00 H new ATOM 176 N GLN A 11 3.998 -1.322 -0.505 1.00 0.00 N ATOM 177 CA GLN A 11 4.558 -0.448 -1.569 1.00 0.00 C ATOM 178 C GLN A 11 4.796 1.041 -1.163 1.00 0.00 C ATOM 179 O GLN A 11 5.032 1.857 -2.056 1.00 0.00 O ATOM 180 CB GLN A 11 3.672 -0.525 -2.843 1.00 0.00 C ATOM 181 CG GLN A 11 3.393 -1.940 -3.389 1.00 0.00 C ATOM 182 CD GLN A 11 2.709 -1.938 -4.764 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.226 -1.405 -5.752 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.534 -2.529 -4.880 1.00 0.00 N ATOM 0 H GLN A 11 2.983 -1.267 -0.426 1.00 0.00 H new ATOM 0 HA GLN A 11 5.554 -0.844 -1.764 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.717 -0.046 -2.627 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.150 0.058 -3.630 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.334 -2.486 -3.460 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.765 -2.478 -2.679 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.103 -2.970 -4.068 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.058 -2.544 -5.782 1.00 0.00 H new HETATM 193 N AIB A 12 4.793 1.392 0.148 1.00 0.00 N HETATM 194 CA AIB A 12 5.580 2.508 0.763 1.00 0.00 C HETATM 195 C AIB A 12 7.080 1.999 1.013 1.00 0.00 C HETATM 196 O AIB A 12 8.004 2.541 0.386 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.798 2.908 2.059 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.540 3.820 -0.075 1.00 0.00 C HETATM 0 H AIB A 12 4.226 0.894 0.834 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.319 3.723 2.562 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.792 3.231 1.792 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.738 2.049 2.727 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.129 4.589 0.425 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.954 3.632 -1.066 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.508 4.159 -0.172 1.00 0.00 H new HETATM 206 N HYP A 13 7.417 0.945 1.833 1.00 0.00 N HETATM 207 CA HYP A 13 8.808 0.462 2.025 1.00 0.00 C HETATM 208 C HYP A 13 9.538 -0.190 0.809 1.00 0.00 C HETATM 209 O HYP A 13 10.744 0.038 0.692 1.00 0.00 O HETATM 210 CB HYP A 13 8.724 -0.503 3.226 1.00 0.00 C HETATM 211 CG HYP A 13 7.252 -0.855 3.440 1.00 0.00 C HETATM 212 CD HYP A 13 6.458 0.144 2.601 1.00 0.00 C HETATM 213 OD1 HYP A 13 6.905 -0.750 4.815 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.852 0.784 3.242 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.773 -0.378 1.932 1.00 0.00 H new HETATM 0 HG HYP A 13 7.039 -1.882 3.143 1.00 0.00 H new HETATM 0 HD1 HYP A 13 5.959 -0.977 4.932 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.308 -1.403 3.034 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.139 -0.038 4.120 1.00 0.00 H new HETATM 0 HA HYP A 13 9.444 1.333 2.183 1.00 0.00 H new HETATM 221 N AIB A 14 8.870 -1.006 -0.054 1.00 0.00 N HETATM 222 CA AIB A 14 9.505 -1.655 -1.246 1.00 0.00 C HETATM 223 C AIB A 14 10.136 -0.611 -2.269 1.00 0.00 C HETATM 224 O AIB A 14 11.303 -0.801 -2.636 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.434 -2.524 -1.954 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.574 -2.675 -0.738 1.00 0.00 C HETATM 0 H AIB A 14 7.882 -1.234 0.053 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.875 -3.007 -2.826 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.069 -3.285 -1.264 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.604 -1.892 -2.270 1.00 0.00 H new HETATM 0 HB21 AIB A 14 11.049 -3.159 -1.591 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.329 -2.150 -0.152 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.091 -3.428 -0.116 1.00 0.00 H new ATOM 234 N PRO A 15 9.502 0.525 -2.720 1.00 0.00 N ATOM 235 CA PRO A 15 10.236 1.661 -3.334 1.00 0.00 C ATOM 236 C PRO A 15 11.154 2.510 -2.410 1.00 0.00 C ATOM 237 O PRO A 15 12.118 3.086 -2.922 1.00 0.00 O ATOM 238 CB PRO A 15 9.126 2.488 -4.007 1.00 0.00 C ATOM 239 CG PRO A 15 7.858 2.188 -3.213 1.00 0.00 C ATOM 240 CD PRO A 15 8.077 0.838 -2.519 1.00 0.00 C ATOM 0 HA PRO A 15 10.989 1.277 -4.022 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.361 3.552 -3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.009 2.209 -5.054 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.666 2.972 -2.481 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.990 2.148 -3.871 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.833 0.897 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.440 0.066 -2.950 1.00 0.00 H new HETATM 248 N PHL A 16 10.852 2.615 -1.100 1.00 0.00 N HETATM 249 CA PHL A 16 11.543 3.575 -0.199 1.00 0.00 C HETATM 250 C PHL A 16 12.051 2.857 1.066 1.00 0.00 C HETATM 251 O PHL A 16 12.900 3.700 1.829 1.00 0.00 O HETATM 252 CB PHL A 16 10.576 4.741 0.144 1.00 0.00 C HETATM 253 CG PHL A 16 10.056 5.585 -1.046 1.00 0.00 C HETATM 254 CD1 PHL A 16 10.946 6.248 -1.899 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.686 5.632 -1.314 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.467 6.943 -3.008 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.207 6.328 -2.421 1.00 0.00 C HETATM 258 CZ PHL A 16 9.099 6.984 -3.266 1.00 0.00 C HETATM 0 HZ PHL A 16 8.725 7.531 -4.132 1.00 0.00 H new HETATM 0 HO PHL A 16 13.207 3.220 2.627 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.137 6.359 -2.626 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.163 7.454 -3.673 1.00 0.00 H new HETATM 0 HD2 PHL A 16 7.987 5.120 -0.652 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.016 6.221 -1.695 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.203 2.544 1.675 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.591 1.954 0.782 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.715 4.326 0.669 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.082 5.410 0.840 1.00 0.00 H new HETATM 0 HA PHL A 16 12.416 3.991 -0.701 1.00 0.00 H new HETATM 0 H PHL A 16 10.773 1.633 -0.835 1.00 0.00 H new TER 271 PHL A 16