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=-0.16) USER MOD Single : A 6 THR OG1 : rot 85:sc= 0.995 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 -11.674 -1.589 -1.004 1.00 0.00 C HETATM 2 O ACE A 0 -10.602 -1.700 -1.602 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.670 -2.746 -0.995 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.851 -3.063 0.032 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.608 -2.422 -1.445 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.263 -3.581 -1.566 1.00 0.00 H new ATOM 7 N TRP A 1 -12.027 -0.497 -0.304 1.00 0.00 N ATOM 8 CA TRP A 1 -11.086 0.635 -0.040 1.00 0.00 C ATOM 9 C TRP A 1 -9.981 0.259 0.995 1.00 0.00 C ATOM 10 O TRP A 1 -8.805 0.508 0.726 1.00 0.00 O ATOM 11 CB TRP A 1 -11.877 1.921 0.345 1.00 0.00 C ATOM 12 CG TRP A 1 -11.167 3.294 0.243 1.00 0.00 C ATOM 13 CD1 TRP A 1 -9.819 3.626 0.542 1.00 0.00 C ATOM 14 CD2 TRP A 1 -11.761 4.508 -0.078 1.00 0.00 C ATOM 15 NE1 TRP A 1 -9.554 4.997 0.386 1.00 0.00 N ATOM 16 CE2 TRP A 1 -10.778 5.527 0.019 1.00 0.00 C ATOM 17 CE3 TRP A 1 -13.099 4.839 -0.418 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -11.127 6.881 -0.206 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -13.418 6.180 -0.645 1.00 0.00 C ATOM 20 CH2 TRP A 1 -12.448 7.183 -0.538 1.00 0.00 C ATOM 0 H TRP A 1 -12.956 -0.363 0.095 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.547 0.852 -0.962 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.766 1.962 -0.284 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -12.219 1.802 1.373 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -9.079 2.904 0.855 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -8.668 5.486 0.513 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -13.854 4.071 -0.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -10.387 7.663 -0.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -14.431 6.447 -0.908 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -12.727 8.211 -0.716 1.00 0.00 H new ATOM 31 N ILE A 2 -10.326 -0.367 2.143 1.00 0.00 N ATOM 32 CA ILE A 2 -9.308 -0.950 3.069 1.00 0.00 C ATOM 33 C ILE A 2 -8.439 -2.113 2.483 1.00 0.00 C ATOM 34 O ILE A 2 -7.254 -2.181 2.811 1.00 0.00 O ATOM 35 CB ILE A 2 -9.922 -1.224 4.489 1.00 0.00 C ATOM 36 CG1 ILE A 2 -8.869 -1.390 5.626 1.00 0.00 C ATOM 37 CG2 ILE A 2 -10.919 -2.410 4.537 1.00 0.00 C ATOM 38 CD1 ILE A 2 -8.062 -0.124 5.954 1.00 0.00 C ATOM 0 H ILE A 2 -11.290 -0.485 2.455 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.550 -0.177 3.201 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.479 -0.306 4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.381 -1.720 6.530 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.175 -2.182 5.345 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.294 -2.529 5.553 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -11.753 -2.212 3.863 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.412 -3.324 4.228 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.357 -0.340 6.756 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.516 0.199 5.068 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.741 0.668 6.271 1.00 0.00 H new ATOM 50 N GLN A 3 -8.974 -2.967 1.583 1.00 0.00 N ATOM 51 CA GLN A 3 -8.148 -3.898 0.760 1.00 0.00 C ATOM 52 C GLN A 3 -7.138 -3.197 -0.197 1.00 0.00 C ATOM 53 O GLN A 3 -5.995 -3.652 -0.269 1.00 0.00 O ATOM 54 CB GLN A 3 -9.079 -4.878 -0.005 1.00 0.00 C ATOM 55 CG GLN A 3 -8.397 -6.202 -0.434 1.00 0.00 C ATOM 56 CD GLN A 3 -9.315 -7.215 -1.146 1.00 0.00 C ATOM 57 OE1 GLN A 3 -10.372 -6.894 -1.691 1.00 0.00 O ATOM 58 NE2 GLN A 3 -8.910 -8.476 -1.167 1.00 0.00 N ATOM 0 H GLN A 3 -9.976 -3.036 1.403 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.517 -4.452 1.455 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.937 -5.112 0.625 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.464 -4.377 -0.893 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.564 -5.965 -1.095 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.976 -6.678 0.451 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -8.034 -8.738 -0.715 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -9.474 -9.185 -1.636 1.00 0.00 H new HETATM 67 N DIV A 4 -7.540 -2.117 -0.913 1.00 0.00 N HETATM 68 CA DIV A 4 -6.674 -1.294 -1.807 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.202 -2.191 -3.001 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.210 -2.713 -4.047 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.570 -0.145 -2.368 1.00 0.00 C HETATM 72 C DIV A 4 -5.458 -0.633 -1.029 1.00 0.00 C HETATM 73 O DIV A 4 -4.298 -0.795 -1.419 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.964 -3.325 -3.552 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.694 -1.869 -4.539 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.685 -3.314 -4.790 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.404 -0.573 -2.924 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.953 0.454 -1.542 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.979 0.487 -3.030 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.442 -1.628 -3.543 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.708 -3.062 -2.571 1.00 0.00 H new ATOM 83 N ILE A 5 -5.710 0.078 0.099 1.00 0.00 N ATOM 84 CA ILE A 5 -4.642 0.608 1.006 1.00 0.00 C ATOM 85 C ILE A 5 -3.802 -0.510 1.735 1.00 0.00 C ATOM 86 O ILE A 5 -2.645 -0.245 2.068 1.00 0.00 O ATOM 87 CB ILE A 5 -5.237 1.709 1.968 1.00 0.00 C ATOM 88 CG1 ILE A 5 -5.974 2.890 1.257 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.226 2.306 2.984 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.152 3.774 0.300 1.00 0.00 C ATOM 0 H ILE A 5 -6.655 0.303 0.411 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.895 1.098 0.381 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.976 1.121 2.512 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.810 2.474 0.695 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.398 3.534 2.028 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.727 3.053 3.600 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.838 1.511 3.621 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.402 2.774 2.445 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.793 4.550 -0.119 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.331 4.237 0.847 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.750 3.161 -0.507 1.00 0.00 H new ATOM 102 N THR A 6 -4.335 -1.736 1.942 1.00 0.00 N ATOM 103 CA THR A 6 -3.548 -2.925 2.384 1.00 0.00 C ATOM 104 C THR A 6 -2.561 -3.467 1.305 1.00 0.00 C ATOM 105 O THR A 6 -1.394 -3.647 1.648 1.00 0.00 O ATOM 106 CB THR A 6 -4.495 -3.998 3.001 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.148 -3.450 4.143 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.837 -5.312 3.464 1.00 0.00 C ATOM 0 H THR A 6 -5.326 -1.936 1.808 1.00 0.00 H new ATOM 0 HA THR A 6 -2.874 -2.604 3.178 1.00 0.00 H new ATOM 0 HB THR A 6 -5.165 -4.254 2.180 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.940 -2.949 3.858 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.598 -5.976 3.874 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.353 -5.795 2.615 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.093 -5.096 4.231 1.00 0.00 H new HETATM 116 N AIB A 7 -2.972 -3.698 0.037 1.00 0.00 N HETATM 117 CA AIB A 7 -2.027 -3.996 -1.105 1.00 0.00 C HETATM 118 C AIB A 7 -0.882 -2.918 -1.314 1.00 0.00 C HETATM 119 O AIB A 7 0.278 -3.247 -1.586 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.889 -4.027 -2.395 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.438 -5.430 -0.938 1.00 0.00 C HETATM 0 H AIB A 7 -3.954 -3.687 -0.239 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.252 -4.239 -3.253 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.649 -4.803 -2.306 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.373 -3.060 -2.533 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.757 -5.642 -1.762 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.896 -5.493 0.006 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.249 -6.159 -0.940 1.00 0.00 H new ATOM 129 N LEU A 8 -1.234 -1.626 -1.171 1.00 0.00 N ATOM 130 CA LEU A 8 -0.288 -0.481 -1.237 1.00 0.00 C ATOM 131 C LEU A 8 0.533 -0.191 0.066 1.00 0.00 C ATOM 132 O LEU A 8 1.518 0.546 -0.035 1.00 0.00 O ATOM 133 CB LEU A 8 -1.099 0.751 -1.736 1.00 0.00 C ATOM 134 CG LEU A 8 -1.488 0.733 -3.248 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.729 1.594 -3.553 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.310 1.160 -4.147 1.00 0.00 C ATOM 0 H LEU A 8 -2.198 -1.337 -1.003 1.00 0.00 H new ATOM 0 HA LEU A 8 0.508 -0.740 -1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.012 0.827 -1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.517 1.651 -1.539 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.742 -0.302 -3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.953 1.544 -4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.580 1.219 -2.985 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.532 2.628 -3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.621 1.134 -5.191 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.001 2.172 -3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.526 0.476 -4.001 1.00 0.00 H new HETATM 148 N AIB A 9 0.177 -0.753 1.255 1.00 0.00 N HETATM 149 CA AIB A 9 0.962 -0.653 2.533 1.00 0.00 C HETATM 150 C AIB A 9 2.442 -1.217 2.382 1.00 0.00 C HETATM 151 O AIB A 9 3.368 -0.446 2.655 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.183 -1.424 3.640 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.930 0.836 3.013 1.00 0.00 C HETATM 0 H AIB A 9 -0.678 -1.299 1.361 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.733 -1.366 4.579 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.803 -0.978 3.769 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.073 -2.468 3.347 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.495 0.931 3.941 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.375 1.474 2.250 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.102 1.141 3.184 1.00 0.00 H new HETATM 161 N HYP A 10 2.767 -2.464 1.896 1.00 0.00 N HETATM 162 CA HYP A 10 4.145 -2.841 1.465 1.00 0.00 C HETATM 163 C HYP A 10 4.755 -2.128 0.210 1.00 0.00 C HETATM 164 O HYP A 10 5.956 -2.301 -0.021 1.00 0.00 O HETATM 165 CB HYP A 10 4.043 -4.369 1.284 1.00 0.00 C HETATM 166 CG HYP A 10 2.581 -4.639 0.936 1.00 0.00 C HETATM 167 CD HYP A 10 1.817 -3.577 1.729 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.185 -5.948 1.325 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.491 -3.965 2.694 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.922 -3.255 1.196 1.00 0.00 H new HETATM 0 HG HYP A 10 2.392 -4.587 -0.136 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.244 -6.089 1.090 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.706 -4.716 0.492 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.333 -4.893 2.195 1.00 0.00 H new HETATM 0 HA HYP A 10 4.860 -2.504 2.215 1.00 0.00 H new ATOM 176 N GLN A 11 3.997 -1.293 -0.535 1.00 0.00 N ATOM 177 CA GLN A 11 4.559 -0.370 -1.558 1.00 0.00 C ATOM 178 C GLN A 11 4.813 1.096 -1.076 1.00 0.00 C ATOM 179 O GLN A 11 5.066 1.947 -1.930 1.00 0.00 O ATOM 180 CB GLN A 11 3.663 -0.376 -2.829 1.00 0.00 C ATOM 181 CG GLN A 11 3.376 -1.760 -3.444 1.00 0.00 C ATOM 182 CD GLN A 11 2.697 -1.679 -4.825 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.238 -1.119 -5.775 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.508 -2.234 -4.972 1.00 0.00 N ATOM 0 H GLN A 11 2.982 -1.236 -0.448 1.00 0.00 H new ATOM 0 HA GLN A 11 5.551 -0.763 -1.782 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.711 0.094 -2.581 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.138 0.246 -3.588 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.312 -2.310 -3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.739 -2.327 -2.765 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.061 -2.698 -4.182 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.037 -2.198 -5.876 1.00 0.00 H new HETATM 193 N AIB A 12 4.814 1.378 0.250 1.00 0.00 N HETATM 194 CA AIB A 12 5.611 2.456 0.920 1.00 0.00 C HETATM 195 C AIB A 12 7.108 1.922 1.136 1.00 0.00 C HETATM 196 O AIB A 12 8.034 2.493 0.536 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.842 2.792 2.240 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.575 3.810 0.152 1.00 0.00 C HETATM 0 H AIB A 12 4.245 0.849 0.911 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.372 3.576 2.781 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.836 3.135 1.998 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.781 1.899 2.863 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.171 4.548 0.688 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.984 3.672 -0.849 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.545 4.159 0.078 1.00 0.00 H new HETATM 206 N HYP A 13 7.446 0.825 1.898 1.00 0.00 N HETATM 207 CA HYP A 13 8.836 0.326 2.056 1.00 0.00 C HETATM 208 C HYP A 13 9.554 -0.268 0.808 1.00 0.00 C HETATM 209 O HYP A 13 10.763 -0.044 0.697 1.00 0.00 O HETATM 210 CB HYP A 13 8.755 -0.702 3.203 1.00 0.00 C HETATM 211 CG HYP A 13 7.282 -1.064 3.400 1.00 0.00 C HETATM 212 CD HYP A 13 6.486 -0.015 2.626 1.00 0.00 C HETATM 213 OD1 HYP A 13 6.939 -1.045 4.781 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.887 0.590 3.307 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.794 -0.494 1.933 1.00 0.00 H new HETATM 0 HG HYP A 13 7.066 -2.070 3.040 1.00 0.00 H new HETATM 0 HD1 HYP A 13 5.993 -1.277 4.886 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.338 -1.591 2.962 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.172 -0.286 4.120 1.00 0.00 H new HETATM 0 HA HYP A 13 9.474 1.187 2.254 1.00 0.00 H new HETATM 221 N AIB A 14 8.875 -1.030 -0.095 1.00 0.00 N HETATM 222 CA AIB A 14 9.501 -1.619 -1.326 1.00 0.00 C HETATM 223 C AIB A 14 10.148 -0.525 -2.282 1.00 0.00 C HETATM 224 O AIB A 14 11.317 -0.703 -2.651 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.421 -2.433 -2.085 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.553 -2.681 -0.874 1.00 0.00 C HETATM 0 H AIB A 14 7.885 -1.255 0.004 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.858 -2.869 -2.983 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.046 -3.229 -1.441 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.599 -1.774 -2.365 1.00 0.00 H new HETATM 0 HB21 AIB A 14 11.023 -3.124 -1.752 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.314 -2.201 -0.259 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.058 -3.460 -0.295 1.00 0.00 H new ATOM 234 N PRO A 15 9.526 0.639 -2.667 1.00 0.00 N ATOM 235 CA PRO A 15 10.270 1.801 -3.217 1.00 0.00 C ATOM 236 C PRO A 15 11.188 2.596 -2.247 1.00 0.00 C ATOM 237 O PRO A 15 12.150 3.203 -2.729 1.00 0.00 O ATOM 238 CB PRO A 15 9.170 2.669 -3.852 1.00 0.00 C ATOM 239 CG PRO A 15 7.896 2.339 -3.078 1.00 0.00 C ATOM 240 CD PRO A 15 8.102 0.950 -2.458 1.00 0.00 C ATOM 0 HA PRO A 15 11.025 1.447 -3.919 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.413 3.729 -3.776 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.055 2.444 -4.912 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.710 3.084 -2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.030 2.343 -3.740 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.851 0.952 -1.397 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.463 0.207 -2.936 1.00 0.00 H new HETATM 248 N PHL A 16 10.885 2.633 -0.934 1.00 0.00 N HETATM 249 CA PHL A 16 11.566 3.561 0.007 1.00 0.00 C HETATM 250 C PHL A 16 12.080 2.787 1.238 1.00 0.00 C HETATM 251 O PHL A 16 12.951 3.597 2.018 1.00 0.00 O HETATM 252 CB PHL A 16 10.596 4.706 0.394 1.00 0.00 C HETATM 253 CG PHL A 16 10.089 5.603 -0.758 1.00 0.00 C HETATM 254 CD1 PHL A 16 8.721 5.661 -1.045 1.00 0.00 C HETATM 255 CD2 PHL A 16 10.985 6.316 -1.565 1.00 0.00 C HETATM 256 CE1 PHL A 16 8.257 6.415 -2.118 1.00 0.00 C HETATM 257 CE2 PHL A 16 10.520 7.068 -2.640 1.00 0.00 C HETATM 258 CZ PHL A 16 9.155 7.121 -2.913 1.00 0.00 C HETATM 0 HZ PHL A 16 8.790 7.716 -3.750 1.00 0.00 H new HETATM 0 HO PHL A 16 13.264 3.087 2.794 1.00 0.00 H new HETATM 0 HE2 PHL A 16 11.223 7.615 -3.268 1.00 0.00 H new HETATM 0 HE1 PHL A 16 7.190 6.453 -2.336 1.00 0.00 H new HETATM 0 HD2 PHL A 16 12.053 6.282 -1.350 1.00 0.00 H new HETATM 0 HD1 PHL A 16 8.014 5.112 -0.424 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.236 2.462 1.847 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.605 1.888 0.915 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.730 4.266 0.889 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.094 5.341 1.126 1.00 0.00 H new HETATM 0 HA PHL A 16 12.435 4.009 -0.474 1.00 0.00 H new HETATM 0 H PHL A 16 10.816 1.640 -0.711 1.00 0.00 H new TER 271 PHL A 16