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= 0.557 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 -11.573 -1.351 -1.288 1.00 0.00 C HETATM 2 O ACE A 0 -10.414 -1.594 -1.635 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.720 -2.262 -1.727 1.00 0.00 C HETATM 0 H1 ACE A 0 -13.212 -2.678 -0.847 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.441 -1.686 -2.307 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.326 -3.073 -2.340 1.00 0.00 H new ATOM 7 N TRP A 1 -11.914 -0.312 -0.511 1.00 0.00 N ATOM 8 CA TRP A 1 -10.924 0.703 -0.034 1.00 0.00 C ATOM 9 C TRP A 1 -9.962 0.218 1.096 1.00 0.00 C ATOM 10 O TRP A 1 -8.805 0.644 1.091 1.00 0.00 O ATOM 11 CB TRP A 1 -11.621 2.028 0.386 1.00 0.00 C ATOM 12 CG TRP A 1 -12.301 2.809 -0.752 1.00 0.00 C ATOM 13 CD1 TRP A 1 -13.641 2.657 -1.170 1.00 0.00 C ATOM 14 CD2 TRP A 1 -11.771 3.804 -1.558 1.00 0.00 C ATOM 15 NE1 TRP A 1 -13.962 3.530 -2.225 1.00 0.00 N ATOM 16 CE2 TRP A 1 -12.791 4.238 -2.444 1.00 0.00 C ATOM 17 CE3 TRP A 1 -10.484 4.401 -1.599 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -12.533 5.278 -3.370 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -10.253 5.423 -2.522 1.00 0.00 C ATOM 20 CH2 TRP A 1 -11.262 5.854 -3.394 1.00 0.00 C ATOM 0 H TRP A 1 -12.867 -0.140 -0.191 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.289 0.879 -0.902 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.370 1.800 1.144 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -10.880 2.675 0.855 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -14.336 1.955 -0.733 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -14.852 3.621 -2.716 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -9.701 4.072 -0.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -13.305 5.619 -4.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -9.280 5.889 -2.565 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -11.052 6.646 -4.097 1.00 0.00 H new ATOM 31 N ILE A 2 -10.397 -0.648 2.043 1.00 0.00 N ATOM 32 CA ILE A 2 -9.496 -1.215 3.095 1.00 0.00 C ATOM 33 C ILE A 2 -8.527 -2.302 2.536 1.00 0.00 C ATOM 34 O ILE A 2 -7.333 -2.215 2.835 1.00 0.00 O ATOM 35 CB ILE A 2 -10.240 -1.638 4.421 1.00 0.00 C ATOM 36 CG1 ILE A 2 -11.240 -0.579 4.993 1.00 0.00 C ATOM 37 CG2 ILE A 2 -9.247 -2.010 5.555 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.700 -0.787 4.559 1.00 0.00 C ATOM 0 H ILE A 2 -11.362 -0.973 2.106 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.858 -0.388 3.407 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.820 -2.505 4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.190 -0.601 6.082 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.918 0.414 4.679 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.804 -2.294 6.448 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.625 -2.845 5.234 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.614 -1.152 5.780 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.325 -0.010 5.000 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.768 -0.734 3.472 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -13.044 -1.765 4.897 1.00 0.00 H new ATOM 50 N GLN A 3 -8.993 -3.264 1.707 1.00 0.00 N ATOM 51 CA GLN A 3 -8.085 -4.129 0.896 1.00 0.00 C ATOM 52 C GLN A 3 -7.052 -3.390 -0.006 1.00 0.00 C ATOM 53 O GLN A 3 -5.896 -3.812 -0.042 1.00 0.00 O ATOM 54 CB GLN A 3 -8.872 -5.210 0.110 1.00 0.00 C ATOM 55 CG GLN A 3 -9.915 -4.766 -0.949 1.00 0.00 C ATOM 56 CD GLN A 3 -10.532 -5.949 -1.715 1.00 0.00 C ATOM 57 OE1 GLN A 3 -9.901 -6.538 -2.594 1.00 0.00 O ATOM 58 NE2 GLN A 3 -11.763 -6.328 -1.404 1.00 0.00 N ATOM 0 H GLN A 3 -9.985 -3.465 1.578 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.462 -4.620 1.644 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -8.143 -5.845 -0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.389 -5.834 0.839 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.709 -4.205 -0.456 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.439 -4.089 -1.658 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.279 -5.836 -0.675 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.194 -7.112 -1.893 1.00 0.00 H new HETATM 67 N DIV A 4 -7.464 -2.299 -0.694 1.00 0.00 N HETATM 68 CA DIV A 4 -6.593 -1.437 -1.547 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.064 -2.306 -2.735 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.029 -2.840 -3.817 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.470 -0.281 -2.116 1.00 0.00 C HETATM 72 C DIV A 4 -5.413 -0.775 -0.720 1.00 0.00 C HETATM 73 O DIV A 4 -4.240 -0.953 -1.058 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.781 -3.476 -3.351 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.519 -2.002 -4.313 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.468 -3.419 -4.551 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.283 -0.699 -2.710 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.884 0.301 -1.292 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.857 0.365 -2.744 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.303 -1.718 -3.247 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.561 -3.170 -2.300 1.00 0.00 H new ATOM 83 N ILE A 5 -5.709 -0.049 0.387 1.00 0.00 N ATOM 84 CA ILE A 5 -4.678 0.499 1.330 1.00 0.00 C ATOM 85 C ILE A 5 -3.793 -0.601 2.028 1.00 0.00 C ATOM 86 O ILE A 5 -2.642 -0.306 2.360 1.00 0.00 O ATOM 87 CB ILE A 5 -5.348 1.525 2.323 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.087 2.725 1.644 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.412 2.090 3.425 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.247 3.683 0.781 1.00 0.00 C ATOM 0 H ILE A 5 -6.666 0.178 0.659 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.946 1.049 0.738 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.091 0.882 2.796 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.882 2.319 1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.566 3.312 2.428 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.968 2.785 4.054 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.034 1.271 4.036 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.576 2.612 2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.889 4.465 0.375 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.467 4.136 1.394 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.789 3.128 -0.038 1.00 0.00 H new ATOM 102 N THR A 6 -4.292 -1.843 2.219 1.00 0.00 N ATOM 103 CA THR A 6 -3.480 -2.998 2.696 1.00 0.00 C ATOM 104 C THR A 6 -2.471 -3.545 1.640 1.00 0.00 C ATOM 105 O THR A 6 -1.304 -3.690 1.998 1.00 0.00 O ATOM 106 CB THR A 6 -4.407 -4.075 3.333 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.166 -3.480 4.384 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.685 -5.286 3.954 1.00 0.00 C ATOM 0 H THR A 6 -5.270 -2.079 2.048 1.00 0.00 H new ATOM 0 HA THR A 6 -2.819 -2.640 3.485 1.00 0.00 H new ATOM 0 HB THR A 6 -5.011 -4.441 2.503 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.947 -3.024 4.006 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.421 -5.975 4.369 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.103 -5.796 3.186 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.019 -4.945 4.747 1.00 0.00 H new HETATM 116 N AIB A 7 -2.869 -3.817 0.372 1.00 0.00 N HETATM 117 CA AIB A 7 -1.906 -4.110 -0.756 1.00 0.00 C HETATM 118 C AIB A 7 -0.816 -2.986 -0.998 1.00 0.00 C HETATM 119 O AIB A 7 0.356 -3.268 -1.279 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.762 -4.222 -2.044 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.246 -5.505 -0.541 1.00 0.00 C HETATM 0 H AIB A 7 -3.849 -3.843 0.090 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.114 -4.434 -2.894 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.487 -5.028 -1.930 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.288 -3.283 -2.214 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.553 -5.710 -1.357 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.704 -5.509 0.405 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.019 -6.274 -0.519 1.00 0.00 H new ATOM 129 N LEU A 8 -1.224 -1.708 -0.877 1.00 0.00 N ATOM 130 CA LEU A 8 -0.328 -0.526 -0.963 1.00 0.00 C ATOM 131 C LEU A 8 0.528 -0.211 0.310 1.00 0.00 C ATOM 132 O LEU A 8 1.486 0.553 0.177 1.00 0.00 O ATOM 133 CB LEU A 8 -1.203 0.683 -1.407 1.00 0.00 C ATOM 134 CG LEU A 8 -1.685 0.656 -2.892 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.932 1.533 -3.124 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.562 1.079 -3.862 1.00 0.00 C ATOM 0 H LEU A 8 -2.199 -1.458 -0.714 1.00 0.00 H new ATOM 0 HA LEU A 8 0.446 -0.754 -1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.079 0.732 -0.760 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.635 1.599 -1.244 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.959 -0.379 -3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.225 1.479 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.750 1.175 -2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.703 2.567 -2.864 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.935 1.048 -4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.238 2.092 -3.624 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.282 0.396 -3.762 1.00 0.00 H new HETATM 148 N AIB A 9 0.234 -0.788 1.510 1.00 0.00 N HETATM 149 CA AIB A 9 1.074 -0.677 2.753 1.00 0.00 C HETATM 150 C AIB A 9 2.553 -1.222 2.531 1.00 0.00 C HETATM 151 O AIB A 9 3.477 -0.434 2.756 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.346 -1.456 3.887 1.00 0.00 C HETATM 153 CB2 AIB A 9 1.042 0.814 3.228 1.00 0.00 C HETATM 0 H AIB A 9 -0.604 -1.353 1.650 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.931 -1.395 4.804 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.638 -1.019 4.055 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.235 -2.501 3.597 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.645 0.922 4.130 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.445 1.455 2.444 1.00 0.00 H new HETATM 0 HB23 AIB A 9 0.014 1.106 3.442 1.00 0.00 H new HETATM 161 N HYP A 10 2.873 -2.465 2.032 1.00 0.00 N HETATM 162 CA HYP A 10 4.234 -2.818 1.532 1.00 0.00 C HETATM 163 C HYP A 10 4.761 -2.104 0.242 1.00 0.00 C HETATM 164 O HYP A 10 5.952 -2.267 -0.056 1.00 0.00 O HETATM 165 CB HYP A 10 4.152 -4.348 1.368 1.00 0.00 C HETATM 166 CG HYP A 10 2.677 -4.649 1.104 1.00 0.00 C HETATM 167 CD HYP A 10 1.938 -3.596 1.929 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.330 -5.962 1.525 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.674 -3.981 2.914 1.00 0.00 H new HETATM 0 HD22 HYP A 10 1.009 -3.296 1.445 1.00 0.00 H new HETATM 0 HG HYP A 10 2.427 -4.610 0.044 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.380 -6.123 1.344 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.776 -4.689 0.542 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.503 -4.859 2.265 1.00 0.00 H new HETATM 0 HA HYP A 10 4.982 -2.461 2.240 1.00 0.00 H new ATOM 176 N GLN A 11 3.961 -1.272 -0.464 1.00 0.00 N ATOM 177 CA GLN A 11 4.466 -0.342 -1.511 1.00 0.00 C ATOM 178 C GLN A 11 4.733 1.123 -1.037 1.00 0.00 C ATOM 179 O GLN A 11 4.935 1.980 -1.897 1.00 0.00 O ATOM 180 CB GLN A 11 3.513 -0.347 -2.739 1.00 0.00 C ATOM 181 CG GLN A 11 3.204 -1.727 -3.352 1.00 0.00 C ATOM 182 CD GLN A 11 2.472 -1.636 -4.701 1.00 0.00 C ATOM 183 OE1 GLN A 11 2.977 -1.075 -5.678 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.280 -2.195 -4.814 1.00 0.00 N ATOM 0 H GLN A 11 2.951 -1.223 -0.328 1.00 0.00 H new ATOM 0 HA GLN A 11 5.447 -0.731 -1.783 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.571 0.116 -2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.949 0.283 -3.514 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.136 -2.275 -3.487 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.596 -2.301 -2.653 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.857 -2.660 -4.011 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.783 -2.161 -5.704 1.00 0.00 H new HETATM 193 N AIB A 12 4.799 1.407 0.288 1.00 0.00 N HETATM 194 CA AIB A 12 5.613 2.497 0.916 1.00 0.00 C HETATM 195 C AIB A 12 7.126 1.986 1.057 1.00 0.00 C HETATM 196 O AIB A 12 8.013 2.568 0.413 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.901 2.822 2.270 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.518 3.848 0.150 1.00 0.00 C HETATM 0 H AIB A 12 4.273 0.870 0.978 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.444 3.614 2.786 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.880 3.150 2.075 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.882 1.929 2.895 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.129 4.596 0.655 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.877 3.714 -0.870 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.481 4.182 0.128 1.00 0.00 H new HETATM 206 N HYP A 13 7.510 0.888 1.797 1.00 0.00 N HETATM 207 CA HYP A 13 8.912 0.405 1.881 1.00 0.00 C HETATM 208 C HYP A 13 9.567 -0.188 0.595 1.00 0.00 C HETATM 209 O HYP A 13 10.765 0.045 0.419 1.00 0.00 O HETATM 210 CB HYP A 13 8.904 -0.622 3.034 1.00 0.00 C HETATM 211 CG HYP A 13 7.448 -1.004 3.305 1.00 0.00 C HETATM 212 CD HYP A 13 6.601 0.034 2.572 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.174 -0.987 4.701 1.00 0.00 O HETATM 0 HD23 HYP A 13 6.029 0.631 3.282 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.882 -0.455 1.914 1.00 0.00 H new HETATM 0 HG HYP A 13 7.228 -2.014 2.958 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.238 -1.232 4.854 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.487 -1.503 2.766 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.361 -0.197 3.928 1.00 0.00 H new HETATM 0 HA HYP A 13 9.551 1.273 2.043 1.00 0.00 H new HETATM 221 N AIB A 14 8.848 -0.961 -0.267 1.00 0.00 N HETATM 222 CA AIB A 14 9.408 -1.546 -1.530 1.00 0.00 C HETATM 223 C AIB A 14 9.984 -0.454 -2.532 1.00 0.00 C HETATM 224 O AIB A 14 11.120 -0.637 -2.990 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.295 -2.375 -2.220 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.499 -2.590 -1.135 1.00 0.00 C HETATM 0 H AIB A 14 7.868 -1.198 -0.111 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.683 -2.809 -3.141 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.968 -3.172 -1.552 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.450 -1.727 -2.452 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.923 -3.032 -2.037 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.287 -2.095 -0.567 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.049 -3.373 -0.525 1.00 0.00 H new ATOM 234 N PRO A 15 9.341 0.714 -2.871 1.00 0.00 N ATOM 235 CA PRO A 15 10.051 1.877 -3.459 1.00 0.00 C ATOM 236 C PRO A 15 11.033 2.657 -2.541 1.00 0.00 C ATOM 237 O PRO A 15 11.985 3.236 -3.069 1.00 0.00 O ATOM 238 CB PRO A 15 8.915 2.751 -4.015 1.00 0.00 C ATOM 239 CG PRO A 15 7.697 2.425 -3.157 1.00 0.00 C ATOM 240 CD PRO A 15 7.936 1.029 -2.565 1.00 0.00 C ATOM 0 HA PRO A 15 10.758 1.531 -4.213 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.167 3.810 -3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.727 2.529 -5.065 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.571 3.165 -2.366 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.786 2.441 -3.756 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.756 1.021 -1.490 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.263 0.294 -3.006 1.00 0.00 H new HETATM 248 N PHL A 16 10.790 2.707 -1.215 1.00 0.00 N HETATM 249 CA PHL A 16 11.530 3.627 -0.310 1.00 0.00 C HETATM 250 C PHL A 16 12.111 2.856 0.892 1.00 0.00 C HETATM 251 O PHL A 16 13.009 3.672 1.632 1.00 0.00 O HETATM 252 CB PHL A 16 10.583 4.774 0.138 1.00 0.00 C HETATM 253 CG PHL A 16 9.977 5.667 -0.973 1.00 0.00 C HETATM 254 CD1 PHL A 16 10.793 6.310 -1.911 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.587 5.792 -1.074 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.224 7.060 -2.940 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.021 6.544 -2.100 1.00 0.00 C HETATM 258 CZ PHL A 16 8.841 7.179 -3.030 1.00 0.00 C HETATM 0 HZ PHL A 16 8.398 7.771 -3.831 1.00 0.00 H new HETATM 0 HO PHL A 16 13.364 3.163 2.391 1.00 0.00 H new HETATM 0 HE2 PHL A 16 6.937 6.636 -2.175 1.00 0.00 H new HETATM 0 HE1 PHL A 16 10.863 7.553 -3.673 1.00 0.00 H new HETATM 0 HD2 PHL A 16 7.944 5.298 -0.346 1.00 0.00 H new HETATM 0 HD1 PHL A 16 11.877 6.224 -1.837 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.301 2.520 1.539 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.629 1.964 0.541 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.761 4.333 0.702 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.133 5.417 0.826 1.00 0.00 H new HETATM 0 HA PHL A 16 12.374 4.066 -0.841 1.00 0.00 H new HETATM 0 H PHL A 16 10.727 1.714 -0.992 1.00 0.00 H new TER 271 PHL A 16