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 83:sc= 0.983 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 -89:sc= 0.668 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.713 -1.770 -0.689 1.00 0.00 C HETATM 2 O ACE A 0 -10.636 -1.812 -1.290 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.636 -2.988 -0.674 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.793 -3.313 0.355 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.594 -2.724 -1.122 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.180 -3.797 -1.244 1.00 0.00 H new ATOM 7 N TRP A 1 -12.130 -0.704 0.014 1.00 0.00 N ATOM 8 CA TRP A 1 -11.272 0.503 0.245 1.00 0.00 C ATOM 9 C TRP A 1 -10.092 0.253 1.232 1.00 0.00 C ATOM 10 O TRP A 1 -8.963 0.659 0.937 1.00 0.00 O ATOM 11 CB TRP A 1 -12.101 1.732 0.710 1.00 0.00 C ATOM 12 CG TRP A 1 -13.118 2.279 -0.299 1.00 0.00 C ATOM 13 CD1 TRP A 1 -12.820 2.912 -1.526 1.00 0.00 C ATOM 14 CD2 TRP A 1 -14.494 2.340 -0.176 1.00 0.00 C ATOM 15 NE1 TRP A 1 -13.984 3.368 -2.175 1.00 0.00 N ATOM 16 CE2 TRP A 1 -15.010 3.011 -1.313 1.00 0.00 C ATOM 17 CE3 TRP A 1 -15.363 1.907 0.859 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -16.398 3.273 -1.415 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -16.728 2.169 0.732 1.00 0.00 C ATOM 20 CH2 TRP A 1 -17.237 2.842 -0.382 1.00 0.00 C ATOM 0 H TRP A 1 -13.055 -0.640 0.439 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.835 0.722 -0.729 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.633 1.462 1.622 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.410 2.534 0.970 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -11.821 3.032 -1.919 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -14.056 3.849 -3.071 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.978 1.387 1.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -16.800 3.794 -2.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -17.404 1.845 1.510 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -18.298 3.033 -0.447 1.00 0.00 H new ATOM 31 N ILE A 2 -10.338 -0.441 2.367 1.00 0.00 N ATOM 32 CA ILE A 2 -9.249 -1.005 3.219 1.00 0.00 C ATOM 33 C ILE A 2 -8.346 -2.065 2.528 1.00 0.00 C ATOM 34 O ILE A 2 -7.138 -2.040 2.761 1.00 0.00 O ATOM 35 CB ILE A 2 -9.780 -1.441 4.636 1.00 0.00 C ATOM 36 CG1 ILE A 2 -8.674 -1.802 5.675 1.00 0.00 C ATOM 37 CG2 ILE A 2 -10.820 -2.593 4.601 1.00 0.00 C ATOM 38 CD1 ILE A 2 -7.699 -0.663 6.013 1.00 0.00 C ATOM 0 H ILE A 2 -11.277 -0.627 2.719 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.558 -0.178 3.383 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.273 -0.529 4.972 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.156 -2.132 6.595 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.102 -2.648 5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.133 -2.831 5.617 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -11.687 -2.283 4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.371 -3.475 4.144 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.969 -1.013 6.743 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.182 -0.345 5.107 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.253 0.179 6.429 1.00 0.00 H new ATOM 50 N GLN A 3 -8.889 -2.953 1.677 1.00 0.00 N ATOM 51 CA GLN A 3 -8.078 -3.901 0.866 1.00 0.00 C ATOM 52 C GLN A 3 -7.105 -3.238 -0.156 1.00 0.00 C ATOM 53 O GLN A 3 -5.969 -3.699 -0.276 1.00 0.00 O ATOM 54 CB GLN A 3 -9.035 -4.914 0.182 1.00 0.00 C ATOM 55 CG GLN A 3 -8.481 -6.359 0.064 1.00 0.00 C ATOM 56 CD GLN A 3 -9.551 -7.449 0.286 1.00 0.00 C ATOM 57 OE1 GLN A 3 -10.099 -7.585 1.380 1.00 0.00 O ATOM 58 NE2 GLN A 3 -9.867 -8.249 -0.719 1.00 0.00 N ATOM 0 H GLN A 3 -9.894 -3.040 1.527 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.406 -4.413 1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.970 -4.943 0.742 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.273 -4.549 -0.817 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -8.039 -6.491 -0.924 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.681 -6.493 0.792 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.412 -8.135 -1.625 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -10.566 -8.980 -0.588 1.00 0.00 H new HETATM 67 N DIV A 4 -7.553 -2.165 -0.852 1.00 0.00 N HETATM 68 CA DIV A 4 -6.749 -1.308 -1.763 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.270 -2.165 -2.978 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.278 -2.671 -4.030 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.720 -0.193 -2.268 1.00 0.00 C HETATM 72 C DIV A 4 -5.545 -0.597 -1.016 1.00 0.00 C HETATM 73 O DIV A 4 -4.382 -0.743 -1.410 1.00 0.00 O HETATM 0 HG13 DIV A 4 -8.021 -3.305 -3.546 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.775 -1.820 -4.496 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.751 -3.246 -4.792 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.558 -0.651 -2.794 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -8.093 0.377 -1.417 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -7.187 0.474 -2.946 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.520 -1.578 -3.508 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.762 -3.040 -2.573 1.00 0.00 H new ATOM 83 N ILE A 5 -5.813 0.148 0.085 1.00 0.00 N ATOM 84 CA ILE A 5 -4.758 0.761 0.956 1.00 0.00 C ATOM 85 C ILE A 5 -3.855 -0.304 1.691 1.00 0.00 C ATOM 86 O ILE A 5 -2.703 0.015 1.997 1.00 0.00 O ATOM 87 CB ILE A 5 -5.424 1.833 1.899 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.129 3.004 1.134 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.451 2.474 2.926 1.00 0.00 C ATOM 90 CD1 ILE A 5 -7.285 3.658 1.913 1.00 0.00 C ATOM 0 H ILE A 5 -6.763 0.345 0.401 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.038 1.285 0.328 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.168 1.237 2.428 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.388 3.767 0.897 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.512 2.626 0.186 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.991 3.200 3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.037 1.697 3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.641 2.975 2.396 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.720 4.459 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.048 2.910 2.127 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.906 4.069 2.849 1.00 0.00 H new ATOM 102 N THR A 6 -4.337 -1.547 1.935 1.00 0.00 N ATOM 103 CA THR A 6 -3.511 -2.687 2.421 1.00 0.00 C ATOM 104 C THR A 6 -2.553 -3.276 1.347 1.00 0.00 C ATOM 105 O THR A 6 -1.392 -3.483 1.691 1.00 0.00 O ATOM 106 CB THR A 6 -4.400 -3.747 3.136 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.057 -3.143 4.249 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.659 -4.979 3.688 1.00 0.00 C ATOM 0 H THR A 6 -5.318 -1.792 1.800 1.00 0.00 H new ATOM 0 HA THR A 6 -2.826 -2.292 3.171 1.00 0.00 H new ATOM 0 HB THR A 6 -5.078 -4.096 2.357 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.859 -2.673 3.940 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.374 -5.650 4.165 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.161 -5.500 2.871 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.917 -4.660 4.420 1.00 0.00 H new HETATM 116 N AIB A 7 -2.975 -3.528 0.087 1.00 0.00 N HETATM 117 CA AIB A 7 -2.043 -3.868 -1.053 1.00 0.00 C HETATM 118 C AIB A 7 -0.888 -2.811 -1.287 1.00 0.00 C HETATM 119 O AIB A 7 0.273 -3.154 -1.536 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.918 -3.918 -2.335 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.466 -5.301 -0.855 1.00 0.00 C HETATM 0 H AIB A 7 -3.958 -3.506 -0.184 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.292 -4.161 -3.194 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.688 -4.681 -2.220 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.389 -2.948 -2.492 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.795 -5.540 -1.680 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.916 -5.345 0.085 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.283 -6.022 -0.831 1.00 0.00 H new ATOM 129 N LEU A 8 -1.225 -1.510 -1.193 1.00 0.00 N ATOM 130 CA LEU A 8 -0.262 -0.379 -1.289 1.00 0.00 C ATOM 131 C LEU A 8 0.544 -0.052 0.015 1.00 0.00 C ATOM 132 O LEU A 8 1.536 0.675 -0.095 1.00 0.00 O ATOM 133 CB LEU A 8 -1.056 0.839 -1.842 1.00 0.00 C ATOM 134 CG LEU A 8 -1.415 0.764 -3.360 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.687 1.561 -3.710 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.234 1.205 -4.248 1.00 0.00 C ATOM 0 H LEU A 8 -2.187 -1.203 -1.046 1.00 0.00 H new ATOM 0 HA LEU A 8 0.542 -0.669 -1.965 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.979 0.940 -1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.472 1.743 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.625 -0.285 -3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.889 1.474 -4.778 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.532 1.164 -3.147 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.541 2.610 -3.453 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.523 1.139 -5.297 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.036 2.234 -4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.621 0.554 -4.066 1.00 0.00 H new HETATM 148 N AIB A 9 0.173 -0.579 1.215 1.00 0.00 N HETATM 149 CA AIB A 9 0.947 -0.447 2.494 1.00 0.00 C HETATM 150 C AIB A 9 2.415 -1.051 2.383 1.00 0.00 C HETATM 151 O AIB A 9 3.353 -0.293 2.644 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.137 -1.162 3.613 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.935 1.059 2.917 1.00 0.00 C HETATM 0 H AIB A 9 -0.686 -1.117 1.328 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.675 -1.084 4.558 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.841 -0.691 3.712 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.009 -2.213 3.354 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.492 1.180 3.846 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.398 1.660 2.135 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.094 1.387 3.066 1.00 0.00 H new HETATM 161 N HYP A 10 2.721 -2.322 1.948 1.00 0.00 N HETATM 162 CA HYP A 10 4.094 -2.750 1.549 1.00 0.00 C HETATM 163 C HYP A 10 4.730 -2.096 0.272 1.00 0.00 C HETATM 164 O HYP A 10 5.932 -2.293 0.067 1.00 0.00 O HETATM 165 CB HYP A 10 3.950 -4.280 1.407 1.00 0.00 C HETATM 166 CG HYP A 10 2.493 -4.506 1.015 1.00 0.00 C HETATM 167 CD HYP A 10 1.745 -3.410 1.775 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.029 -5.794 1.396 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.387 -3.774 2.738 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.872 -3.070 1.218 1.00 0.00 H new HETATM 0 HG HYP A 10 2.346 -4.462 -0.064 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.092 -5.897 1.128 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.628 -4.671 0.648 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.190 -4.787 2.341 1.00 0.00 H new HETATM 0 HA HYP A 10 4.809 -2.412 2.299 1.00 0.00 H new ATOM 176 N GLN A 11 3.992 -1.281 -0.515 1.00 0.00 N ATOM 177 CA GLN A 11 4.582 -0.404 -1.566 1.00 0.00 C ATOM 178 C GLN A 11 4.880 1.067 -1.134 1.00 0.00 C ATOM 179 O GLN A 11 5.206 1.867 -2.011 1.00 0.00 O ATOM 180 CB GLN A 11 3.688 -0.420 -2.837 1.00 0.00 C ATOM 181 CG GLN A 11 3.362 -1.812 -3.415 1.00 0.00 C ATOM 182 CD GLN A 11 2.687 -1.756 -4.797 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.235 -1.224 -5.765 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.490 -2.286 -4.932 1.00 0.00 N ATOM 0 H GLN A 11 2.977 -1.209 -0.445 1.00 0.00 H new ATOM 0 HA GLN A 11 5.562 -0.835 -1.772 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.750 0.084 -2.604 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.181 0.167 -3.612 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.283 -2.390 -3.492 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.709 -2.342 -2.721 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.034 -2.727 -4.133 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.018 -2.256 -5.836 1.00 0.00 H new HETATM 193 N AIB A 12 4.835 1.407 0.175 1.00 0.00 N HETATM 194 CA AIB A 12 5.649 2.486 0.825 1.00 0.00 C HETATM 195 C AIB A 12 7.132 1.930 1.076 1.00 0.00 C HETATM 196 O AIB A 12 8.072 2.460 0.459 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.874 2.882 2.123 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.656 3.814 0.014 1.00 0.00 C HETATM 0 H AIB A 12 4.218 0.932 0.834 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.418 3.669 2.646 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.880 3.243 1.858 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.783 2.011 2.772 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.261 4.555 0.535 1.00 0.00 H new HETATM 0 HB22 AIB A 12 6.076 3.634 -0.976 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.636 4.184 -0.086 1.00 0.00 H new HETATM 206 N HYP A 13 7.442 0.859 1.885 1.00 0.00 N HETATM 207 CA HYP A 13 8.823 0.346 2.076 1.00 0.00 C HETATM 208 C HYP A 13 9.547 -0.288 0.852 1.00 0.00 C HETATM 209 O HYP A 13 10.758 -0.086 0.745 1.00 0.00 O HETATM 210 CB HYP A 13 8.712 -0.648 3.249 1.00 0.00 C HETATM 211 CG HYP A 13 7.229 -0.972 3.448 1.00 0.00 C HETATM 212 CD HYP A 13 6.459 0.059 2.624 1.00 0.00 C HETATM 213 OD1 HYP A 13 6.881 -0.890 4.826 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.857 0.695 3.273 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.773 -0.435 1.936 1.00 0.00 H new HETATM 0 HG HYP A 13 6.992 -1.986 3.127 1.00 0.00 H new HETATM 0 HD1 HYP A 13 5.930 -1.098 4.936 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.276 -1.556 3.035 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.134 -0.217 4.157 1.00 0.00 H new HETATM 0 HA HYP A 13 9.473 1.201 2.262 1.00 0.00 H new HETATM 221 N AIB A 14 8.869 -1.061 -0.039 1.00 0.00 N HETATM 222 CA AIB A 14 9.507 -1.705 -1.235 1.00 0.00 C HETATM 223 C AIB A 14 10.204 -0.662 -2.212 1.00 0.00 C HETATM 224 O AIB A 14 11.387 -0.863 -2.519 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.423 -2.521 -1.988 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.524 -2.772 -0.722 1.00 0.00 C HETATM 0 H AIB A 14 7.872 -1.258 0.045 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.868 -2.997 -2.862 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.017 -3.285 -1.325 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.622 -1.854 -2.307 1.00 0.00 H new HETATM 0 HB21 AIB A 14 11.003 -3.257 -1.573 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.282 -2.286 -0.107 1.00 0.00 H new HETATM 0 HB23 AIB A 14 9.998 -3.519 -0.128 1.00 0.00 H new ATOM 234 N PRO A 15 9.608 0.485 -2.676 1.00 0.00 N ATOM 235 CA PRO A 15 10.386 1.616 -3.248 1.00 0.00 C ATOM 236 C PRO A 15 11.284 2.436 -2.277 1.00 0.00 C ATOM 237 O PRO A 15 12.285 2.989 -2.743 1.00 0.00 O ATOM 238 CB PRO A 15 9.314 2.466 -3.955 1.00 0.00 C ATOM 239 CG PRO A 15 8.001 2.171 -3.229 1.00 0.00 C ATOM 240 CD PRO A 15 8.184 0.828 -2.511 1.00 0.00 C ATOM 0 HA PRO A 15 11.161 1.232 -3.911 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.559 3.527 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.243 2.206 -5.011 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.767 2.962 -2.516 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.172 2.122 -3.935 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.919 0.907 -1.457 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.543 0.061 -2.944 1.00 0.00 H new HETATM 248 N PHL A 16 10.928 2.543 -0.982 1.00 0.00 N HETATM 249 CA PHL A 16 11.596 3.492 -0.051 1.00 0.00 C HETATM 250 C PHL A 16 12.081 2.791 1.234 1.00 0.00 C HETATM 251 O PHL A 16 12.966 1.714 0.940 1.00 0.00 O HETATM 252 CB PHL A 16 10.627 4.663 0.270 1.00 0.00 C HETATM 253 CG PHL A 16 10.204 5.538 -0.934 1.00 0.00 C HETATM 254 CD1 PHL A 16 11.164 6.249 -1.662 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.871 5.558 -1.357 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.796 6.959 -2.800 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.502 6.275 -2.495 1.00 0.00 C HETATM 258 CZ PHL A 16 9.467 6.980 -3.212 1.00 0.00 C HETATM 0 HZ PHL A 16 9.180 7.549 -4.097 1.00 0.00 H new HETATM 0 HO PHL A 16 12.449 0.891 0.813 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.462 6.284 -2.822 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.551 7.500 -3.371 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.116 5.010 -0.794 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.204 6.247 -1.336 1.00 0.00 H new HETATM 0 HC2 PHL A 16 12.586 3.513 1.875 1.00 0.00 H new HETATM 0 HC1 PHL A 16 11.222 2.416 1.791 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.728 4.250 0.728 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.098 5.306 1.014 1.00 0.00 H new HETATM 0 HA PHL A 16 12.487 3.890 -0.538 1.00 0.00 H new HETATM 0 H PHL A 16 10.839 1.559 -0.730 1.00 0.00 H new TER 271 PHL A 16