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= 0.702 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 -11.426 -1.852 -1.323 1.00 0.00 C HETATM 2 O ACE A 0 -10.334 -1.759 -1.881 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.280 -3.106 -1.510 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.451 -3.577 -0.542 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.237 -2.832 -1.955 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.762 -3.805 -2.167 1.00 0.00 H new ATOM 7 N TRP A 1 -11.941 -0.920 -0.512 1.00 0.00 N ATOM 8 CA TRP A 1 -11.223 0.336 -0.117 1.00 0.00 C ATOM 9 C TRP A 1 -10.130 0.133 0.966 1.00 0.00 C ATOM 10 O TRP A 1 -8.984 0.542 0.769 1.00 0.00 O ATOM 11 CB TRP A 1 -12.180 1.510 0.271 1.00 0.00 C ATOM 12 CG TRP A 1 -13.555 1.201 0.892 1.00 0.00 C ATOM 13 CD1 TRP A 1 -13.814 0.774 2.210 1.00 0.00 C ATOM 14 CD2 TRP A 1 -14.778 1.177 0.248 1.00 0.00 C ATOM 15 NE1 TRP A 1 -15.169 0.455 2.399 1.00 0.00 N ATOM 16 CE2 TRP A 1 -15.748 0.713 1.169 1.00 0.00 C ATOM 17 CE3 TRP A 1 -15.148 1.483 -1.090 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -17.093 0.539 0.758 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -16.479 1.318 -1.468 1.00 0.00 C ATOM 20 CH2 TRP A 1 -17.438 0.850 -0.558 1.00 0.00 C ATOM 0 H TRP A 1 -12.871 -1.000 -0.100 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.705 0.627 -1.031 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -11.643 2.150 0.971 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -12.354 2.099 -0.629 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -13.062 0.701 2.981 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -15.621 0.112 3.247 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.413 1.836 -1.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -17.837 0.173 1.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -16.777 1.554 -2.479 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -18.461 0.728 -0.881 1.00 0.00 H new ATOM 31 N ILE A 2 -10.478 -0.509 2.092 1.00 0.00 N ATOM 32 CA ILE A 2 -9.484 -0.955 3.119 1.00 0.00 C ATOM 33 C ILE A 2 -8.489 -2.039 2.573 1.00 0.00 C ATOM 34 O ILE A 2 -7.294 -1.926 2.850 1.00 0.00 O ATOM 35 CB ILE A 2 -10.188 -1.352 4.473 1.00 0.00 C ATOM 36 CG1 ILE A 2 -11.116 -0.253 5.094 1.00 0.00 C ATOM 37 CG2 ILE A 2 -9.203 -1.806 5.581 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.419 -0.819 5.686 1.00 0.00 C ATOM 0 H ILE A 2 -11.443 -0.739 2.328 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.851 -0.099 3.352 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.808 -2.189 4.153 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.569 0.275 5.875 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.363 0.481 4.326 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.761 -2.063 6.481 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.647 -2.678 5.238 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.508 -0.997 5.804 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.015 -0.005 6.099 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.986 -1.322 4.903 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.180 -1.531 6.476 1.00 0.00 H new ATOM 50 N GLN A 3 -8.952 -3.020 1.773 1.00 0.00 N ATOM 51 CA GLN A 3 -8.064 -3.915 0.979 1.00 0.00 C ATOM 52 C GLN A 3 -7.081 -3.208 -0.006 1.00 0.00 C ATOM 53 O GLN A 3 -5.927 -3.632 -0.072 1.00 0.00 O ATOM 54 CB GLN A 3 -8.914 -4.979 0.238 1.00 0.00 C ATOM 55 CG GLN A 3 -9.543 -6.049 1.170 1.00 0.00 C ATOM 56 CD GLN A 3 -10.452 -7.054 0.444 1.00 0.00 C ATOM 57 OE1 GLN A 3 -11.517 -6.700 -0.061 1.00 0.00 O ATOM 58 NE2 GLN A 3 -10.079 -8.324 0.396 1.00 0.00 N ATOM 0 H GLN A 3 -9.945 -3.220 1.654 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.408 -4.383 1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.711 -4.475 -0.309 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.287 -5.479 -0.501 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -8.744 -6.594 1.672 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -10.121 -5.546 1.945 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.195 -8.612 0.816 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -10.675 -9.014 -0.061 1.00 0.00 H new HETATM 67 N DIV A 4 -7.506 -2.144 -0.734 1.00 0.00 N HETATM 68 CA DIV A 4 -6.634 -1.293 -1.601 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.117 -2.177 -2.787 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.081 -2.692 -3.878 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.484 -0.131 -2.201 1.00 0.00 C HETATM 72 C DIV A 4 -5.449 -0.619 -0.786 1.00 0.00 C HETATM 73 O DIV A 4 -4.275 -0.762 -1.148 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.852 -3.312 -3.420 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.548 -1.845 -4.380 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.525 -3.284 -4.605 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.298 -0.545 -2.796 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.896 0.473 -1.393 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.853 0.492 -2.834 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.338 -1.607 -3.293 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.637 -3.051 -2.347 1.00 0.00 H new ATOM 83 N ILE A 5 -5.744 0.084 0.340 1.00 0.00 N ATOM 84 CA ILE A 5 -4.707 0.629 1.277 1.00 0.00 C ATOM 85 C ILE A 5 -3.812 -0.472 1.962 1.00 0.00 C ATOM 86 O ILE A 5 -2.661 -0.173 2.292 1.00 0.00 O ATOM 87 CB ILE A 5 -5.376 1.633 2.300 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.151 2.823 1.651 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.425 2.205 3.387 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.335 3.795 0.777 1.00 0.00 C ATOM 0 H ILE A 5 -6.700 0.292 0.628 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.990 1.190 0.677 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.095 0.972 2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.954 2.411 1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.620 3.398 2.450 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.980 2.882 4.037 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.016 1.387 3.980 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.611 2.749 2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.992 4.573 0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.548 4.251 1.377 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.888 3.249 -0.054 1.00 0.00 H new ATOM 102 N THR A 6 -4.302 -1.716 2.149 1.00 0.00 N ATOM 103 CA THR A 6 -3.495 -2.869 2.634 1.00 0.00 C ATOM 104 C THR A 6 -2.488 -3.418 1.581 1.00 0.00 C ATOM 105 O THR A 6 -1.328 -3.589 1.950 1.00 0.00 O ATOM 106 CB THR A 6 -4.433 -3.950 3.250 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.217 -3.368 4.289 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.722 -5.163 3.878 1.00 0.00 C ATOM 0 H THR A 6 -5.277 -1.956 1.968 1.00 0.00 H new ATOM 0 HA THR A 6 -2.842 -2.512 3.431 1.00 0.00 H new ATOM 0 HB THR A 6 -5.019 -4.309 2.404 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.952 -2.853 3.895 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.465 -5.854 4.277 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.127 -5.669 3.118 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.071 -4.826 4.684 1.00 0.00 H new HETATM 116 N AIB A 7 -2.882 -3.663 0.307 1.00 0.00 N HETATM 117 CA AIB A 7 -1.920 -3.934 -0.825 1.00 0.00 C HETATM 118 C AIB A 7 -0.819 -2.812 -1.035 1.00 0.00 C HETATM 119 O AIB A 7 0.352 -3.097 -1.311 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.780 -3.999 -2.114 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.275 -5.341 -0.646 1.00 0.00 C HETATM 0 H AIB A 7 -3.861 -3.682 0.022 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.136 -4.194 -2.972 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.514 -4.800 -2.022 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.296 -3.049 -2.256 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.582 -5.531 -1.466 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.736 -5.376 0.301 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.055 -6.102 -0.647 1.00 0.00 H new ATOM 129 N LEU A 8 -1.221 -1.536 -0.890 1.00 0.00 N ATOM 130 CA LEU A 8 -0.317 -0.357 -0.938 1.00 0.00 C ATOM 131 C LEU A 8 0.562 -0.110 0.335 1.00 0.00 C ATOM 132 O LEU A 8 1.541 0.631 0.213 1.00 0.00 O ATOM 133 CB LEU A 8 -1.188 0.876 -1.315 1.00 0.00 C ATOM 134 CG LEU A 8 -1.683 0.934 -2.793 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.885 1.884 -2.975 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.549 1.332 -3.761 1.00 0.00 C ATOM 0 H LEU A 8 -2.197 -1.284 -0.733 1.00 0.00 H new ATOM 0 HA LEU A 8 0.444 -0.554 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.059 0.896 -0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.613 1.779 -1.109 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.013 -0.076 -3.037 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.190 1.888 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.715 1.543 -2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.600 2.893 -2.676 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.934 1.361 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.167 2.316 -3.489 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.256 0.600 -3.698 1.00 0.00 H new HETATM 148 N AIB A 9 0.261 -0.711 1.522 1.00 0.00 N HETATM 149 CA AIB A 9 1.106 -0.649 2.764 1.00 0.00 C HETATM 150 C AIB A 9 2.573 -1.223 2.519 1.00 0.00 C HETATM 151 O AIB A 9 3.517 -0.463 2.752 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.362 -1.439 3.881 1.00 0.00 C HETATM 153 CB2 AIB A 9 1.111 0.829 3.277 1.00 0.00 C HETATM 0 H AIB A 9 -0.588 -1.262 1.650 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.950 -1.413 4.798 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.612 -0.984 4.062 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.226 -2.474 3.566 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.719 0.899 4.179 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.527 1.480 2.508 1.00 0.00 H new HETATM 0 HB23 AIB A 9 0.091 1.139 3.502 1.00 0.00 H new HETATM 161 N HYP A 10 2.861 -2.462 1.990 1.00 0.00 N HETATM 162 CA HYP A 10 4.209 -2.841 1.472 1.00 0.00 C HETATM 163 C HYP A 10 4.755 -2.103 0.201 1.00 0.00 C HETATM 164 O HYP A 10 5.939 -2.289 -0.106 1.00 0.00 O HETATM 165 CB HYP A 10 4.087 -4.364 1.260 1.00 0.00 C HETATM 166 CG HYP A 10 2.601 -4.626 1.021 1.00 0.00 C HETATM 167 CD HYP A 10 1.902 -3.571 1.880 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.219 -5.933 1.427 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.647 -3.969 2.862 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.971 -3.242 1.418 1.00 0.00 H new HETATM 0 HG HYP A 10 2.341 -4.564 -0.036 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.262 -6.061 1.260 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.685 -4.691 0.409 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.447 -4.911 2.131 1.00 0.00 H new HETATM 0 HA HYP A 10 4.966 -2.527 2.190 1.00 0.00 H new ATOM 176 N GLN A 11 3.974 -1.233 -0.478 1.00 0.00 N ATOM 177 CA GLN A 11 4.499 -0.289 -1.504 1.00 0.00 C ATOM 178 C GLN A 11 4.801 1.156 -0.996 1.00 0.00 C ATOM 179 O GLN A 11 5.033 2.026 -1.836 1.00 0.00 O ATOM 180 CB GLN A 11 3.538 -0.243 -2.725 1.00 0.00 C ATOM 181 CG GLN A 11 3.203 -1.602 -3.370 1.00 0.00 C ATOM 182 CD GLN A 11 2.441 -1.464 -4.702 1.00 0.00 C ATOM 183 OE1 GLN A 11 2.928 -0.873 -5.668 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.245 -2.014 -4.801 1.00 0.00 N ATOM 0 H GLN A 11 2.967 -1.161 -0.335 1.00 0.00 H new ATOM 0 HA GLN A 11 5.471 -0.691 -1.790 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.606 0.228 -2.412 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.980 0.400 -3.487 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.127 -2.154 -3.542 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.605 -2.190 -2.675 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.841 -2.503 -4.002 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.725 -1.950 -5.676 1.00 0.00 H new HETATM 193 N AIB A 12 4.865 1.407 0.335 1.00 0.00 N HETATM 194 CA AIB A 12 5.718 2.447 0.995 1.00 0.00 C HETATM 195 C AIB A 12 7.215 1.883 1.107 1.00 0.00 C HETATM 196 O AIB A 12 8.110 2.454 0.468 1.00 0.00 O HETATM 197 CB1 AIB A 12 5.031 2.751 2.364 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.660 3.826 0.272 1.00 0.00 C HETATM 0 H AIB A 12 4.309 0.878 1.007 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.606 3.506 2.900 1.00 0.00 H new HETATM 0 HB12 AIB A 12 4.020 3.120 2.190 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.987 1.839 2.959 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.297 4.538 0.796 1.00 0.00 H new HETATM 0 HB22 AIB A 12 6.008 3.713 -0.755 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.633 4.192 0.269 1.00 0.00 H new HETATM 206 N HYP A 13 7.575 0.757 1.815 1.00 0.00 N HETATM 207 CA HYP A 13 8.962 0.230 1.877 1.00 0.00 C HETATM 208 C HYP A 13 9.602 -0.329 0.571 1.00 0.00 C HETATM 209 O HYP A 13 10.805 -0.115 0.405 1.00 0.00 O HETATM 210 CB HYP A 13 8.928 -0.835 2.993 1.00 0.00 C HETATM 211 CG HYP A 13 7.463 -1.175 3.268 1.00 0.00 C HETATM 212 CD HYP A 13 6.647 -0.086 2.576 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.203 -1.193 4.666 1.00 0.00 O HETATM 0 HD23 HYP A 13 6.105 0.510 3.311 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.903 -0.529 1.914 1.00 0.00 H new HETATM 0 HG HYP A 13 7.205 -2.165 2.893 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.260 -1.411 4.821 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.476 -1.726 2.688 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.409 -0.458 3.896 1.00 0.00 H new HETATM 0 HA HYP A 13 9.625 1.074 2.067 1.00 0.00 H new HETATM 221 N AIB A 14 8.864 -1.052 -0.317 1.00 0.00 N HETATM 222 CA AIB A 14 9.413 -1.610 -1.597 1.00 0.00 C HETATM 223 C AIB A 14 10.024 -0.496 -2.555 1.00 0.00 C HETATM 224 O AIB A 14 11.166 -0.680 -2.998 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.280 -2.387 -2.317 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.474 -2.699 -1.238 1.00 0.00 C HETATM 0 H AIB A 14 7.877 -1.266 -0.172 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.659 -2.801 -3.251 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.930 -3.197 -1.677 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.453 -1.710 -2.530 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.888 -3.120 -2.154 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.275 -2.248 -0.652 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.001 -3.490 -0.657 1.00 0.00 H new ATOM 234 N PRO A 15 9.401 0.690 -2.866 1.00 0.00 N ATOM 235 CA PRO A 15 10.132 1.857 -3.421 1.00 0.00 C ATOM 236 C PRO A 15 11.111 2.609 -2.480 1.00 0.00 C ATOM 237 O PRO A 15 12.056 3.216 -2.993 1.00 0.00 O ATOM 238 CB PRO A 15 9.013 2.759 -3.972 1.00 0.00 C ATOM 239 CG PRO A 15 7.770 2.415 -3.154 1.00 0.00 C ATOM 240 CD PRO A 15 7.994 1.010 -2.577 1.00 0.00 C ATOM 0 HA PRO A 15 10.843 1.513 -4.172 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.272 3.813 -3.868 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.847 2.575 -5.033 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.619 3.141 -2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.877 2.439 -3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.798 0.990 -1.505 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.323 0.284 -3.037 1.00 0.00 H new HETATM 248 N PHL A 16 10.881 2.609 -1.152 1.00 0.00 N HETATM 249 CA PHL A 16 11.620 3.504 -0.224 1.00 0.00 C HETATM 250 C PHL A 16 12.202 2.695 0.953 1.00 0.00 C HETATM 251 O PHL A 16 13.102 3.494 1.711 1.00 0.00 O HETATM 252 CB PHL A 16 10.684 4.646 0.247 1.00 0.00 C HETATM 253 CG PHL A 16 10.139 5.586 -0.854 1.00 0.00 C HETATM 254 CD1 PHL A 16 11.011 6.320 -1.664 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.762 5.662 -1.086 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.514 7.119 -2.691 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.265 6.464 -2.112 1.00 0.00 C HETATM 258 CZ PHL A 16 9.139 7.195 -2.909 1.00 0.00 C HETATM 0 HZ PHL A 16 8.749 7.828 -3.705 1.00 0.00 H new HETATM 0 HO PHL A 16 13.461 2.966 2.455 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.191 6.518 -2.290 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.199 7.684 -3.323 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.074 5.092 -0.462 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.086 6.267 -1.491 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.394 2.341 1.593 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.719 1.813 0.575 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.836 4.200 0.767 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.223 5.251 0.977 1.00 0.00 H new HETATM 0 HA PHL A 16 12.465 3.959 -0.741 1.00 0.00 H new HETATM 0 H PHL A 16 10.820 1.610 -0.956 1.00 0.00 H new TER 271 PHL A 16