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 77:sc= 0.738 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 -11.679 -1.578 -1.144 1.00 0.00 C HETATM 2 O ACE A 0 -10.540 -1.601 -1.617 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.639 -2.740 -1.402 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.933 -3.187 -0.452 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.525 -2.372 -1.919 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.145 -3.490 -2.019 1.00 0.00 H new ATOM 7 N TRP A 1 -12.142 -0.583 -0.369 1.00 0.00 N ATOM 8 CA TRP A 1 -11.318 0.603 0.025 1.00 0.00 C ATOM 9 C TRP A 1 -10.159 0.273 1.012 1.00 0.00 C ATOM 10 O TRP A 1 -9.003 0.603 0.727 1.00 0.00 O ATOM 11 CB TRP A 1 -12.237 1.735 0.580 1.00 0.00 C ATOM 12 CG TRP A 1 -12.801 2.711 -0.464 1.00 0.00 C ATOM 13 CD1 TRP A 1 -13.694 2.397 -1.512 1.00 0.00 C ATOM 14 CD2 TRP A 1 -12.613 4.083 -0.538 1.00 0.00 C ATOM 15 NE1 TRP A 1 -14.062 3.540 -2.246 1.00 0.00 N ATOM 16 CE2 TRP A 1 -13.391 4.576 -1.615 1.00 0.00 C ATOM 17 CE3 TRP A 1 -11.861 4.977 0.272 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -13.439 5.968 -1.880 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -11.920 6.342 -0.013 1.00 0.00 C ATOM 20 CH2 TRP A 1 -12.698 6.830 -1.068 1.00 0.00 C ATOM 0 H TRP A 1 -13.090 -0.565 0.007 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.824 0.951 -0.882 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -13.072 1.273 1.107 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.673 2.307 1.317 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -14.051 1.400 -1.725 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -14.680 3.594 -3.056 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -11.258 4.609 1.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -14.036 6.354 -2.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -11.354 7.035 0.593 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -12.726 7.893 -1.258 1.00 0.00 H new ATOM 31 N ILE A 2 -10.457 -0.387 2.152 1.00 0.00 N ATOM 32 CA ILE A 2 -9.415 -0.848 3.119 1.00 0.00 C ATOM 33 C ILE A 2 -8.462 -1.939 2.523 1.00 0.00 C ATOM 34 O ILE A 2 -7.256 -1.867 2.771 1.00 0.00 O ATOM 35 CB ILE A 2 -10.051 -1.250 4.507 1.00 0.00 C ATOM 36 CG1 ILE A 2 -10.965 -0.164 5.167 1.00 0.00 C ATOM 37 CG2 ILE A 2 -8.982 -1.666 5.555 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.056 -0.728 6.094 1.00 0.00 C ATOM 0 H ILE A 2 -11.410 -0.617 2.433 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.764 0.003 3.316 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.682 -2.097 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.339 0.522 5.738 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.441 0.420 4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.474 -1.932 6.491 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.422 -2.524 5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.299 -0.834 5.728 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.642 0.093 6.508 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.710 -1.390 5.526 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -11.590 -1.287 6.906 1.00 0.00 H new ATOM 50 N GLN A 3 -8.976 -2.894 1.722 1.00 0.00 N ATOM 51 CA GLN A 3 -8.144 -3.850 0.942 1.00 0.00 C ATOM 52 C GLN A 3 -7.159 -3.215 -0.082 1.00 0.00 C ATOM 53 O GLN A 3 -6.031 -3.699 -0.189 1.00 0.00 O ATOM 54 CB GLN A 3 -9.078 -4.896 0.271 1.00 0.00 C ATOM 55 CG GLN A 3 -8.591 -6.360 0.417 1.00 0.00 C ATOM 56 CD GLN A 3 -9.683 -7.417 0.164 1.00 0.00 C ATOM 57 OE1 GLN A 3 -9.922 -7.838 -0.966 1.00 0.00 O ATOM 58 NE2 GLN A 3 -10.362 -7.872 1.210 1.00 0.00 N ATOM 0 H GLN A 3 -9.979 -3.029 1.593 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.476 -4.328 1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -10.074 -4.810 0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.171 -4.659 -0.789 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.769 -6.529 -0.279 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -8.192 -6.500 1.422 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -10.157 -7.517 2.144 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -11.088 -8.576 1.079 1.00 0.00 H new HETATM 67 N DIV A 4 -7.572 -2.150 -0.811 1.00 0.00 N HETATM 68 CA DIV A 4 -6.707 -1.321 -1.702 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.203 -2.213 -2.882 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.179 -2.756 -3.945 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.581 -0.170 -2.293 1.00 0.00 C HETATM 72 C DIV A 4 -5.510 -0.634 -0.921 1.00 0.00 C HETATM 73 O DIV A 4 -4.349 -0.754 -1.324 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.932 -3.379 -3.463 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.667 -1.923 -4.451 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.629 -3.351 -4.674 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.407 -0.596 -2.863 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.977 0.440 -1.481 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.970 0.451 -2.949 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.442 -1.640 -3.412 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.703 -3.074 -2.439 1.00 0.00 H new ATOM 83 N ILE A 5 -5.776 0.058 0.215 1.00 0.00 N ATOM 84 CA ILE A 5 -4.703 0.612 1.110 1.00 0.00 C ATOM 85 C ILE A 5 -3.836 -0.500 1.819 1.00 0.00 C ATOM 86 O ILE A 5 -2.693 -0.213 2.184 1.00 0.00 O ATOM 87 CB ILE A 5 -5.321 1.672 2.098 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.059 2.860 1.392 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.311 2.298 3.101 1.00 0.00 C ATOM 90 CD1 ILE A 5 -7.316 3.325 2.144 1.00 0.00 C ATOM 0 H ILE A 5 -6.723 0.251 0.542 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.978 1.133 0.484 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.039 1.058 2.642 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.371 3.700 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.338 2.557 0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.828 3.015 3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.876 1.512 3.718 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.520 2.807 2.551 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.780 4.150 1.603 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.022 2.498 2.219 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.039 3.658 3.144 1.00 0.00 H new ATOM 102 N THR A 6 -4.338 -1.745 1.983 1.00 0.00 N ATOM 103 CA THR A 6 -3.545 -2.916 2.453 1.00 0.00 C ATOM 104 C THR A 6 -2.549 -3.454 1.382 1.00 0.00 C ATOM 105 O THR A 6 -1.381 -3.619 1.728 1.00 0.00 O ATOM 106 CB THR A 6 -4.491 -3.995 3.063 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.234 -3.427 4.137 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.798 -5.252 3.624 1.00 0.00 C ATOM 0 H THR A 6 -5.314 -1.973 1.792 1.00 0.00 H new ATOM 0 HA THR A 6 -2.888 -2.585 3.257 1.00 0.00 H new ATOM 0 HB THR A 6 -5.109 -4.313 2.223 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.955 -2.869 3.777 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.549 -5.934 4.022 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.243 -5.748 2.827 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.111 -4.964 4.420 1.00 0.00 H new HETATM 116 N AIB A 7 -2.956 -3.693 0.111 1.00 0.00 N HETATM 117 CA AIB A 7 -2.005 -3.937 -1.038 1.00 0.00 C HETATM 118 C AIB A 7 -0.886 -2.830 -1.217 1.00 0.00 C HETATM 119 O AIB A 7 0.284 -3.128 -1.482 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.859 -3.950 -2.334 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.380 -5.356 -0.904 1.00 0.00 C HETATM 0 H AIB A 7 -3.939 -3.725 -0.160 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.212 -4.124 -3.194 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.602 -4.745 -2.272 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.363 -2.990 -2.447 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.694 -5.531 -1.733 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.836 -5.427 0.038 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.171 -6.105 -0.923 1.00 0.00 H new ATOM 129 N LEU A 8 -1.267 -1.547 -1.062 1.00 0.00 N ATOM 130 CA LEU A 8 -0.342 -0.385 -1.112 1.00 0.00 C ATOM 131 C LEU A 8 0.519 -0.128 0.171 1.00 0.00 C ATOM 132 O LEU A 8 1.502 0.610 0.058 1.00 0.00 O ATOM 133 CB LEU A 8 -1.181 0.854 -1.534 1.00 0.00 C ATOM 134 CG LEU A 8 -1.605 0.903 -3.034 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.838 1.800 -3.268 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.442 1.360 -3.936 1.00 0.00 C ATOM 0 H LEU A 8 -2.237 -1.279 -0.896 1.00 0.00 H new ATOM 0 HA LEU A 8 0.431 -0.611 -1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.081 0.887 -0.920 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.607 1.753 -1.308 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.879 -0.117 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.092 1.800 -4.328 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.681 1.417 -2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.613 2.818 -2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.774 1.382 -4.974 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.119 2.357 -3.637 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.391 0.664 -3.836 1.00 0.00 H new HETATM 148 N AIB A 9 0.198 -0.713 1.357 1.00 0.00 N HETATM 149 CA AIB A 9 1.018 -0.628 2.614 1.00 0.00 C HETATM 150 C AIB A 9 2.492 -1.199 2.420 1.00 0.00 C HETATM 151 O AIB A 9 3.427 -0.437 2.680 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.251 -1.407 3.722 1.00 0.00 C HETATM 153 CB2 AIB A 9 1.013 0.860 3.100 1.00 0.00 C HETATM 0 H AIB A 9 -0.650 -1.267 1.476 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.817 -1.368 4.653 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.729 -0.954 3.874 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.127 -2.446 3.417 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.603 0.947 4.013 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.444 1.497 2.327 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.012 1.174 3.299 1.00 0.00 H new HETATM 161 N HYP A 10 2.799 -2.441 1.911 1.00 0.00 N HETATM 162 CA HYP A 10 4.160 -2.820 1.433 1.00 0.00 C HETATM 163 C HYP A 10 4.733 -2.088 0.170 1.00 0.00 C HETATM 164 O HYP A 10 5.920 -2.280 -0.115 1.00 0.00 O HETATM 165 CB HYP A 10 4.054 -4.345 1.237 1.00 0.00 C HETATM 166 CG HYP A 10 2.576 -4.621 0.967 1.00 0.00 C HETATM 167 CD HYP A 10 1.848 -3.556 1.789 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.182 -5.922 1.386 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.566 -3.941 2.769 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.930 -3.238 1.295 1.00 0.00 H new HETATM 0 HG HYP A 10 2.349 -4.581 -0.098 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.230 -6.053 1.195 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.674 -4.677 0.404 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.397 -4.879 2.123 1.00 0.00 H new HETATM 0 HA HYP A 10 4.899 -2.498 2.167 1.00 0.00 H new ATOM 176 N GLN A 11 3.967 -1.216 -0.521 1.00 0.00 N ATOM 177 CA GLN A 11 4.518 -0.271 -1.539 1.00 0.00 C ATOM 178 C GLN A 11 4.806 1.177 -1.026 1.00 0.00 C ATOM 179 O GLN A 11 5.043 2.049 -1.863 1.00 0.00 O ATOM 180 CB GLN A 11 3.588 -0.226 -2.783 1.00 0.00 C ATOM 181 CG GLN A 11 3.258 -1.584 -3.430 1.00 0.00 C ATOM 182 CD GLN A 11 2.533 -1.455 -4.782 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.024 -0.839 -5.723 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.353 -2.032 -4.915 1.00 0.00 N ATOM 0 H GLN A 11 2.957 -1.141 -0.397 1.00 0.00 H new ATOM 0 HA GLN A 11 5.496 -0.675 -1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.652 0.254 -2.495 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.053 0.409 -3.537 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.182 -2.144 -3.573 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.637 -2.163 -2.746 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.945 -2.544 -4.133 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.850 -1.966 -5.800 1.00 0.00 H new HETATM 193 N AIB A 12 4.854 1.423 0.305 1.00 0.00 N HETATM 194 CA AIB A 12 5.690 2.469 0.978 1.00 0.00 C HETATM 195 C AIB A 12 7.179 1.895 1.129 1.00 0.00 C HETATM 196 O AIB A 12 8.098 2.457 0.511 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.968 2.782 2.330 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.658 3.843 0.244 1.00 0.00 C HETATM 0 H AIB A 12 4.297 0.886 0.969 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.529 3.542 2.874 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.961 3.148 2.129 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.910 1.874 2.930 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.283 4.557 0.781 1.00 0.00 H new HETATM 0 HB22 AIB A 12 6.036 3.722 -0.771 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.633 4.213 0.208 1.00 0.00 H new HETATM 206 N HYP A 13 7.512 0.770 1.852 1.00 0.00 N HETATM 207 CA HYP A 13 8.896 0.239 1.958 1.00 0.00 C HETATM 208 C HYP A 13 9.568 -0.336 0.674 1.00 0.00 C HETATM 209 O HYP A 13 10.777 -0.134 0.533 1.00 0.00 O HETATM 210 CB HYP A 13 8.823 -0.816 3.082 1.00 0.00 C HETATM 211 CG HYP A 13 7.348 -1.147 3.315 1.00 0.00 C HETATM 212 CD HYP A 13 6.555 -0.058 2.597 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.052 -1.158 4.707 1.00 0.00 O HETATM 0 HD23 HYP A 13 6.001 0.548 3.314 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.823 -0.500 1.921 1.00 0.00 H new HETATM 0 HG HYP A 13 7.094 -2.136 2.934 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.104 -1.370 4.838 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.376 -1.712 2.802 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.278 -0.433 3.996 1.00 0.00 H new HETATM 0 HA HYP A 13 9.559 1.080 2.160 1.00 0.00 H new HETATM 221 N AIB A 14 8.851 -1.065 -0.225 1.00 0.00 N HETATM 222 CA AIB A 14 9.426 -1.634 -1.488 1.00 0.00 C HETATM 223 C AIB A 14 10.055 -0.532 -2.447 1.00 0.00 C HETATM 224 O AIB A 14 11.203 -0.727 -2.869 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.308 -2.416 -2.226 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.479 -2.719 -1.097 1.00 0.00 C HETATM 0 H AIB A 14 7.861 -1.277 -0.100 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.707 -2.838 -3.148 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.944 -3.220 -1.587 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.486 -1.740 -2.462 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.912 -3.148 -2.001 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.267 -2.262 -0.499 1.00 0.00 H new HETATM 0 HB23 AIB A 14 9.994 -3.505 -0.518 1.00 0.00 H new ATOM 234 N PRO A 15 9.444 0.654 -2.780 1.00 0.00 N ATOM 235 CA PRO A 15 10.192 1.815 -3.327 1.00 0.00 C ATOM 236 C PRO A 15 11.162 2.565 -2.371 1.00 0.00 C ATOM 237 O PRO A 15 12.125 3.156 -2.870 1.00 0.00 O ATOM 238 CB PRO A 15 9.088 2.723 -3.894 1.00 0.00 C ATOM 239 CG PRO A 15 7.837 2.395 -3.084 1.00 0.00 C ATOM 240 CD PRO A 15 8.035 0.985 -2.512 1.00 0.00 C ATOM 0 HA PRO A 15 10.912 1.464 -4.067 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.355 3.775 -3.795 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.930 2.533 -4.956 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.694 3.120 -2.283 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.948 2.435 -3.713 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.821 0.960 -1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.365 0.269 -2.988 1.00 0.00 H new HETATM 248 N PHL A 16 10.903 2.579 -1.049 1.00 0.00 N HETATM 249 CA PHL A 16 11.642 3.458 -0.105 1.00 0.00 C HETATM 250 C PHL A 16 12.180 2.625 1.079 1.00 0.00 C HETATM 251 O PHL A 16 13.052 3.388 1.904 1.00 0.00 O HETATM 252 CB PHL A 16 10.711 4.612 0.355 1.00 0.00 C HETATM 253 CG PHL A 16 10.176 5.553 -0.751 1.00 0.00 C HETATM 254 CD1 PHL A 16 11.055 6.248 -1.591 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.797 5.669 -0.961 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.561 7.040 -2.624 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.305 6.464 -1.992 1.00 0.00 C HETATM 258 CZ PHL A 16 9.188 7.151 -2.821 1.00 0.00 C HETATM 0 HZ PHL A 16 8.803 7.777 -3.626 1.00 0.00 H new HETATM 0 HO PHL A 16 13.373 2.831 2.644 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.230 6.549 -2.150 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.250 7.573 -3.279 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.104 5.133 -0.313 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.131 6.169 -1.435 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.345 2.257 1.675 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.710 1.752 0.699 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.857 4.175 0.873 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.251 5.216 1.084 1.00 0.00 H new HETATM 0 HA PHL A 16 12.505 3.905 -0.599 1.00 0.00 H new HETATM 0 H PHL A 16 10.817 1.581 -0.856 1.00 0.00 H new TER 271 PHL A 16