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=-0.28) USER MOD Single : A 6 THR OG1 : rot 83:sc= 0.824 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= 0.19 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.573 -1.527 -1.101 1.00 0.00 C HETATM 2 O ACE A 0 -10.493 -1.584 -1.691 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.524 -2.725 -1.115 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.699 -3.062 -0.093 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.471 -2.432 -1.568 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.080 -3.535 -1.694 1.00 0.00 H new ATOM 7 N TRP A 1 -11.978 -0.469 -0.380 1.00 0.00 N ATOM 8 CA TRP A 1 -11.099 0.700 -0.074 1.00 0.00 C ATOM 9 C TRP A 1 -10.006 0.393 1.002 1.00 0.00 C ATOM 10 O TRP A 1 -8.849 0.773 0.804 1.00 0.00 O ATOM 11 CB TRP A 1 -12.000 1.911 0.298 1.00 0.00 C ATOM 12 CG TRP A 1 -11.276 3.255 0.498 1.00 0.00 C ATOM 13 CD1 TRP A 1 -10.915 4.176 -0.509 1.00 0.00 C ATOM 14 CD2 TRP A 1 -10.855 3.826 1.688 1.00 0.00 C ATOM 15 NE1 TRP A 1 -10.268 5.309 0.023 1.00 0.00 N ATOM 16 CE2 TRP A 1 -10.244 5.070 1.389 1.00 0.00 C ATOM 17 CE3 TRP A 1 -10.949 3.378 3.030 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -9.716 5.872 2.432 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -10.420 4.182 4.040 1.00 0.00 C ATOM 20 CH2 TRP A 1 -9.810 5.409 3.745 1.00 0.00 C ATOM 0 H TRP A 1 -12.917 -0.388 0.011 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.521 0.946 -0.965 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.747 2.037 -0.486 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -12.537 1.670 1.215 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -11.111 4.030 -1.561 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -9.902 6.117 -0.480 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -11.420 2.435 3.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -9.250 6.822 2.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -10.482 3.853 5.067 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -9.405 6.007 4.548 1.00 0.00 H new ATOM 31 N ILE A 2 -10.355 -0.308 2.102 1.00 0.00 N ATOM 32 CA ILE A 2 -9.347 -0.933 3.014 1.00 0.00 C ATOM 33 C ILE A 2 -8.457 -2.041 2.371 1.00 0.00 C ATOM 34 O ILE A 2 -7.270 -2.097 2.695 1.00 0.00 O ATOM 35 CB ILE A 2 -9.939 -1.410 4.392 1.00 0.00 C ATOM 36 CG1 ILE A 2 -11.120 -2.428 4.282 1.00 0.00 C ATOM 37 CG2 ILE A 2 -10.309 -0.223 5.310 1.00 0.00 C ATOM 38 CD1 ILE A 2 -11.229 -3.425 5.447 1.00 0.00 C ATOM 0 H ILE A 2 -11.322 -0.460 2.388 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.676 -0.099 3.219 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.123 -1.964 4.856 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -12.054 -1.871 4.211 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.012 -2.988 3.353 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.713 -0.601 6.249 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.418 0.372 5.512 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -11.057 0.399 4.817 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.077 -4.089 5.280 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.314 -4.014 5.508 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -11.373 -2.880 6.380 1.00 0.00 H new ATOM 50 N GLN A 3 -8.990 -2.883 1.462 1.00 0.00 N ATOM 51 CA GLN A 3 -8.172 -3.828 0.652 1.00 0.00 C ATOM 52 C GLN A 3 -7.127 -3.149 -0.282 1.00 0.00 C ATOM 53 O GLN A 3 -5.998 -3.635 -0.355 1.00 0.00 O ATOM 54 CB GLN A 3 -9.113 -4.781 -0.139 1.00 0.00 C ATOM 55 CG GLN A 3 -8.596 -6.232 -0.304 1.00 0.00 C ATOM 56 CD GLN A 3 -8.572 -7.084 0.989 1.00 0.00 C ATOM 57 OE1 GLN A 3 -9.083 -6.712 2.047 1.00 0.00 O ATOM 58 NE2 GLN A 3 -7.980 -8.263 0.923 1.00 0.00 N ATOM 0 H GLN A 3 -9.990 -2.932 1.265 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.568 -4.400 1.357 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -10.079 -4.812 0.365 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.283 -4.358 -1.129 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.219 -6.739 -1.041 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.586 -6.195 -0.712 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -7.556 -8.573 0.048 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.946 -8.864 1.747 1.00 0.00 H new HETATM 67 N DIV A 4 -7.501 -2.041 -0.969 1.00 0.00 N HETATM 68 CA DIV A 4 -6.614 -1.201 -1.815 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.129 -2.067 -3.025 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.117 -2.522 -4.119 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.491 -0.025 -2.348 1.00 0.00 C HETATM 72 C DIV A 4 -5.413 -0.569 -0.996 1.00 0.00 C HETATM 73 O DIV A 4 -4.248 -0.724 -1.377 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.903 -3.130 -3.670 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.562 -1.648 -4.594 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.586 -3.111 -4.867 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.320 -0.425 -2.932 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.882 0.547 -1.507 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.884 0.625 -2.978 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.337 -1.507 -3.522 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.672 -2.967 -2.612 1.00 0.00 H new ATOM 83 N ILE A 5 -5.682 0.110 0.148 1.00 0.00 N ATOM 84 CA ILE A 5 -4.618 0.621 1.075 1.00 0.00 C ATOM 85 C ILE A 5 -3.793 -0.530 1.763 1.00 0.00 C ATOM 86 O ILE A 5 -2.627 -0.291 2.078 1.00 0.00 O ATOM 87 CB ILE A 5 -5.190 1.702 2.071 1.00 0.00 C ATOM 88 CG1 ILE A 5 -5.814 2.930 1.330 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.134 2.224 3.090 1.00 0.00 C ATOM 90 CD1 ILE A 5 -6.710 3.850 2.173 1.00 0.00 C ATOM 0 H ILE A 5 -6.630 0.322 0.459 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.879 1.142 0.467 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.970 1.173 2.619 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.002 3.528 0.916 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.399 2.560 0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.595 2.964 3.744 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.763 1.392 3.688 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.304 2.682 2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.083 4.664 1.551 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.551 3.278 2.566 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.132 4.262 3.001 1.00 0.00 H new ATOM 102 N THR A 6 -4.339 -1.752 1.955 1.00 0.00 N ATOM 103 CA THR A 6 -3.563 -2.950 2.383 1.00 0.00 C ATOM 104 C THR A 6 -2.561 -3.471 1.311 1.00 0.00 C ATOM 105 O THR A 6 -1.393 -3.633 1.663 1.00 0.00 O ATOM 106 CB THR A 6 -4.514 -4.030 2.980 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.210 -3.485 4.096 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.832 -5.320 3.477 1.00 0.00 C ATOM 0 H THR A 6 -5.332 -1.941 1.819 1.00 0.00 H new ATOM 0 HA THR A 6 -2.898 -2.645 3.191 1.00 0.00 H new ATOM 0 HB THR A 6 -5.163 -4.305 2.148 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.983 -2.972 3.781 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.586 -6.001 3.872 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.310 -5.798 2.648 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.118 -5.074 4.263 1.00 0.00 H new HETATM 116 N AIB A 7 -2.967 -3.701 0.040 1.00 0.00 N HETATM 117 CA AIB A 7 -2.014 -3.998 -1.094 1.00 0.00 C HETATM 118 C AIB A 7 -0.872 -2.915 -1.301 1.00 0.00 C HETATM 119 O AIB A 7 0.289 -3.239 -1.575 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.880 -4.041 -2.381 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.411 -5.424 -0.909 1.00 0.00 C HETATM 0 H AIB A 7 -3.947 -3.690 -0.242 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.244 -4.253 -3.241 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.634 -4.822 -2.286 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.371 -3.078 -2.522 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.724 -5.637 -1.728 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.873 -5.472 0.038 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.214 -6.161 -0.908 1.00 0.00 H new ATOM 129 N LEU A 8 -1.225 -1.624 -1.159 1.00 0.00 N ATOM 130 CA LEU A 8 -0.276 -0.479 -1.240 1.00 0.00 C ATOM 131 C LEU A 8 0.537 -0.164 0.063 1.00 0.00 C ATOM 132 O LEU A 8 1.511 0.588 -0.040 1.00 0.00 O ATOM 133 CB LEU A 8 -1.083 0.742 -1.767 1.00 0.00 C ATOM 134 CG LEU A 8 -1.441 0.694 -3.286 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.692 1.524 -3.632 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.249 1.131 -4.161 1.00 0.00 C ATOM 0 H LEU A 8 -2.187 -1.335 -0.982 1.00 0.00 H new ATOM 0 HA LEU A 8 0.525 -0.752 -1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.007 0.822 -1.194 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.509 1.648 -1.573 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.674 -0.348 -3.507 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.892 1.453 -4.701 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.548 1.141 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.523 2.567 -3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.533 1.086 -5.212 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.035 2.152 -3.906 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.595 0.465 -3.984 1.00 0.00 H new HETATM 148 N AIB A 9 0.188 -0.723 1.254 1.00 0.00 N HETATM 149 CA AIB A 9 0.968 -0.602 2.532 1.00 0.00 C HETATM 150 C AIB A 9 2.444 -1.178 2.392 1.00 0.00 C HETATM 151 O AIB A 9 3.373 -0.412 2.657 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.180 -1.356 3.643 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.944 0.894 2.987 1.00 0.00 C HETATM 0 H AIB A 9 -0.658 -1.282 1.362 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.723 -1.286 4.586 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.806 -0.907 3.758 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.071 -2.404 3.364 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.506 1.001 3.915 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.396 1.516 2.215 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.087 1.209 3.149 1.00 0.00 H new HETATM 161 N HYP A 10 2.762 -2.436 1.926 1.00 0.00 N HETATM 162 CA HYP A 10 4.136 -2.824 1.495 1.00 0.00 C HETATM 163 C HYP A 10 4.739 -2.126 0.228 1.00 0.00 C HETATM 164 O HYP A 10 5.939 -2.307 -0.009 1.00 0.00 O HETATM 165 CB HYP A 10 4.025 -4.352 1.330 1.00 0.00 C HETATM 166 CG HYP A 10 2.562 -4.616 0.981 1.00 0.00 C HETATM 167 CD HYP A 10 1.804 -3.543 1.766 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.158 -5.920 1.375 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.474 -3.922 2.733 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.912 -3.218 1.230 1.00 0.00 H new HETATM 0 HG HYP A 10 2.374 -4.570 -0.092 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.217 -6.056 1.139 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.688 -4.712 0.543 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.310 -4.868 2.247 1.00 0.00 H new HETATM 0 HA HYP A 10 4.858 -2.485 2.238 1.00 0.00 H new ATOM 176 N GLN A 11 3.982 -1.295 -0.524 1.00 0.00 N ATOM 177 CA GLN A 11 4.546 -0.384 -1.560 1.00 0.00 C ATOM 178 C GLN A 11 4.812 1.082 -1.093 1.00 0.00 C ATOM 179 O GLN A 11 5.084 1.919 -1.955 1.00 0.00 O ATOM 180 CB GLN A 11 3.648 -0.391 -2.828 1.00 0.00 C ATOM 181 CG GLN A 11 3.342 -1.778 -3.429 1.00 0.00 C ATOM 182 CD GLN A 11 2.673 -1.699 -4.815 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.220 -1.149 -5.768 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.484 -2.252 -4.969 1.00 0.00 N ATOM 0 H GLN A 11 2.968 -1.233 -0.435 1.00 0.00 H new ATOM 0 HA GLN A 11 5.533 -0.790 -1.784 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.703 0.094 -2.583 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.129 0.217 -3.594 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.269 -2.345 -3.511 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.692 -2.327 -2.748 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.028 -2.709 -4.179 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.021 -2.222 -5.878 1.00 0.00 H new HETATM 193 N AIB A 12 4.801 1.388 0.227 1.00 0.00 N HETATM 194 CA AIB A 12 5.604 2.469 0.885 1.00 0.00 C HETATM 195 C AIB A 12 7.099 1.932 1.113 1.00 0.00 C HETATM 196 O AIB A 12 8.029 2.488 0.506 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.829 2.829 2.194 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.581 3.812 0.096 1.00 0.00 C HETATM 0 H AIB A 12 4.218 0.879 0.891 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.362 3.616 2.727 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.828 3.176 1.940 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.756 1.946 2.829 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.180 4.554 0.623 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.993 3.655 -0.901 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.554 4.168 0.013 1.00 0.00 H new HETATM 206 N HYP A 13 7.426 0.846 1.896 1.00 0.00 N HETATM 207 CA HYP A 13 8.811 0.338 2.060 1.00 0.00 C HETATM 208 C HYP A 13 9.525 -0.269 0.815 1.00 0.00 C HETATM 209 O HYP A 13 10.732 -0.048 0.701 1.00 0.00 O HETATM 210 CB HYP A 13 8.722 -0.679 3.217 1.00 0.00 C HETATM 211 CG HYP A 13 7.246 -1.025 3.418 1.00 0.00 C HETATM 212 CD HYP A 13 6.461 0.018 2.624 1.00 0.00 C HETATM 213 OD1 HYP A 13 6.897 -0.978 4.797 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.858 0.633 3.292 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.774 -0.467 1.931 1.00 0.00 H new HETATM 0 HG HYP A 13 7.025 -2.036 3.077 1.00 0.00 H new HETATM 0 HD1 HYP A 13 5.948 -1.201 4.902 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.297 -1.575 2.984 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.144 -0.258 4.130 1.00 0.00 H new HETATM 0 HA HYP A 13 9.457 1.195 2.254 1.00 0.00 H new HETATM 221 N AIB A 14 8.845 -1.037 -0.080 1.00 0.00 N HETATM 222 CA AIB A 14 9.471 -1.647 -1.299 1.00 0.00 C HETATM 223 C AIB A 14 10.131 -0.576 -2.270 1.00 0.00 C HETATM 224 O AIB A 14 11.300 -0.770 -2.631 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.391 -2.467 -2.052 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.514 -2.707 -0.823 1.00 0.00 C HETATM 0 H AIB A 14 7.853 -1.253 0.017 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.831 -2.917 -2.942 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.009 -3.252 -1.399 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.573 -1.809 -2.345 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.986 -3.168 -1.691 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.274 -2.220 -0.212 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.011 -3.474 -0.234 1.00 0.00 H new ATOM 234 N PRO A 15 9.520 0.587 -2.677 1.00 0.00 N ATOM 235 CA PRO A 15 10.280 1.734 -3.238 1.00 0.00 C ATOM 236 C PRO A 15 11.213 2.518 -2.272 1.00 0.00 C ATOM 237 O PRO A 15 12.200 3.082 -2.750 1.00 0.00 O ATOM 238 CB PRO A 15 9.191 2.609 -3.885 1.00 0.00 C ATOM 239 CG PRO A 15 7.915 2.309 -3.102 1.00 0.00 C ATOM 240 CD PRO A 15 8.102 0.922 -2.469 1.00 0.00 C ATOM 0 HA PRO A 15 11.030 1.369 -3.939 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.449 3.666 -3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.070 2.369 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.745 3.065 -2.335 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.046 2.320 -3.759 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.853 0.937 -1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.451 0.185 -2.938 1.00 0.00 H new HETATM 248 N PHL A 16 10.896 2.589 -0.965 1.00 0.00 N HETATM 249 CA PHL A 16 11.585 3.523 -0.032 1.00 0.00 C HETATM 250 C PHL A 16 12.084 2.795 1.234 1.00 0.00 C HETATM 251 O PHL A 16 13.074 1.825 0.919 1.00 0.00 O HETATM 252 CB PHL A 16 10.622 4.686 0.331 1.00 0.00 C HETATM 253 CG PHL A 16 10.129 5.565 -0.842 1.00 0.00 C HETATM 254 CD1 PHL A 16 8.761 5.654 -1.119 1.00 0.00 C HETATM 255 CD2 PHL A 16 11.040 6.223 -1.679 1.00 0.00 C HETATM 256 CE1 PHL A 16 8.310 6.382 -2.216 1.00 0.00 C HETATM 257 CE2 PHL A 16 10.588 6.948 -2.778 1.00 0.00 C HETATM 258 CZ PHL A 16 9.223 7.032 -3.042 1.00 0.00 C HETATM 0 HZ PHL A 16 8.869 7.608 -3.897 1.00 0.00 H new HETATM 0 HO PHL A 16 12.644 0.959 0.760 1.00 0.00 H new HETATM 0 HE2 PHL A 16 11.302 7.450 -3.431 1.00 0.00 H new HETATM 0 HE1 PHL A 16 7.243 6.443 -2.428 1.00 0.00 H new HETATM 0 HD2 PHL A 16 12.108 6.167 -1.468 1.00 0.00 H new HETATM 0 HD1 PHL A 16 8.043 5.150 -0.472 1.00 0.00 H new HETATM 0 HC2 PHL A 16 12.495 3.522 1.935 1.00 0.00 H new HETATM 0 HC1 PHL A 16 11.244 2.311 1.732 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.750 4.264 0.831 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.123 5.331 1.054 1.00 0.00 H new HETATM 0 HA PHL A 16 12.466 3.929 -0.528 1.00 0.00 H new HETATM 0 H PHL A 16 10.806 1.602 -0.724 1.00 0.00 H new TER 271 PHL A 16