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 82:sc= 0.572 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 -11.586 -1.112 -1.134 1.00 0.00 C HETATM 2 O ACE A 0 -10.445 -1.407 -1.497 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.766 -2.001 -1.526 1.00 0.00 C HETATM 0 H1 ACE A 0 -13.254 -2.376 -0.626 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.480 -1.421 -2.111 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.407 -2.841 -2.120 1.00 0.00 H new ATOM 7 N TRP A 1 -11.872 -0.038 -0.380 1.00 0.00 N ATOM 8 CA TRP A 1 -10.827 0.916 0.100 1.00 0.00 C ATOM 9 C TRP A 1 -9.856 0.391 1.204 1.00 0.00 C ATOM 10 O TRP A 1 -8.698 0.819 1.210 1.00 0.00 O ATOM 11 CB TRP A 1 -11.483 2.263 0.531 1.00 0.00 C ATOM 12 CG TRP A 1 -11.461 3.347 -0.556 1.00 0.00 C ATOM 13 CD1 TRP A 1 -12.547 3.761 -1.355 1.00 0.00 C ATOM 14 CD2 TRP A 1 -10.393 4.143 -0.939 1.00 0.00 C ATOM 15 NE1 TRP A 1 -12.183 4.805 -2.228 1.00 0.00 N ATOM 16 CE2 TRP A 1 -10.845 5.029 -1.951 1.00 0.00 C ATOM 17 CE3 TRP A 1 -9.048 4.197 -0.487 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -9.956 5.982 -2.507 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -8.192 5.139 -1.055 1.00 0.00 C ATOM 20 CH2 TRP A 1 -8.639 6.019 -2.051 1.00 0.00 C ATOM 0 H TRP A 1 -12.818 0.202 -0.083 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.178 1.060 -0.763 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.517 2.075 0.821 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -10.968 2.639 1.415 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -13.536 3.331 -1.304 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -12.771 5.286 -2.909 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -8.696 3.523 0.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -10.293 6.668 -3.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -7.166 5.192 -0.722 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -7.951 6.738 -2.472 1.00 0.00 H new ATOM 31 N ILE A 2 -10.293 -0.497 2.123 1.00 0.00 N ATOM 32 CA ILE A 2 -9.409 -1.076 3.179 1.00 0.00 C ATOM 33 C ILE A 2 -8.469 -2.187 2.612 1.00 0.00 C ATOM 34 O ILE A 2 -7.267 -2.116 2.873 1.00 0.00 O ATOM 35 CB ILE A 2 -10.161 -1.485 4.505 1.00 0.00 C ATOM 36 CG1 ILE A 2 -11.176 -0.436 5.068 1.00 0.00 C ATOM 37 CG2 ILE A 2 -9.157 -1.806 5.646 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.597 -0.498 4.480 1.00 0.00 C ATOM 0 H ILE A 2 -11.255 -0.835 2.161 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.758 -0.263 3.500 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.734 -2.360 4.197 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.244 -0.567 6.148 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.774 0.562 4.893 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.706 -2.084 6.546 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.514 -2.632 5.343 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.546 -0.927 5.851 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.215 0.272 4.941 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.553 -0.332 3.404 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -13.030 -1.478 4.678 1.00 0.00 H new ATOM 50 N GLN A 3 -8.972 -3.151 1.809 1.00 0.00 N ATOM 51 CA GLN A 3 -8.112 -4.030 0.963 1.00 0.00 C ATOM 52 C GLN A 3 -7.094 -3.311 0.030 1.00 0.00 C ATOM 53 O GLN A 3 -5.954 -3.770 -0.057 1.00 0.00 O ATOM 54 CB GLN A 3 -8.960 -5.080 0.199 1.00 0.00 C ATOM 55 CG GLN A 3 -10.041 -4.591 -0.800 1.00 0.00 C ATOM 56 CD GLN A 3 -10.800 -5.736 -1.497 1.00 0.00 C ATOM 57 OE1 GLN A 3 -11.331 -6.643 -0.855 1.00 0.00 O ATOM 58 NE2 GLN A 3 -10.888 -5.713 -2.818 1.00 0.00 N ATOM 0 H GLN A 3 -9.970 -3.346 1.724 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.471 -4.541 1.681 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -8.272 -5.723 -0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.457 -5.705 0.941 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.756 -3.962 -0.269 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.568 -3.966 -1.557 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -10.447 -4.960 -3.345 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -11.397 -6.448 -3.308 1.00 0.00 H new HETATM 67 N DIV A 4 -7.494 -2.203 -0.637 1.00 0.00 N HETATM 68 CA DIV A 4 -6.624 -1.356 -1.506 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.155 -2.223 -2.721 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.164 -2.729 -3.777 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.485 -0.169 -2.036 1.00 0.00 C HETATM 72 C DIV A 4 -5.403 -0.737 -0.704 1.00 0.00 C HETATM 73 O DIV A 4 -4.243 -0.955 -1.064 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.913 -3.357 -3.294 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.654 -1.878 -4.249 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.638 -3.310 -4.534 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.326 -0.558 -2.610 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.858 0.414 -1.194 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.873 0.467 -2.675 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.400 -1.644 -3.253 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.654 -3.101 -2.312 1.00 0.00 H new ATOM 83 N ILE A 5 -5.652 -0.002 0.408 1.00 0.00 N ATOM 84 CA ILE A 5 -4.585 0.506 1.336 1.00 0.00 C ATOM 85 C ILE A 5 -3.757 -0.618 2.061 1.00 0.00 C ATOM 86 O ILE A 5 -2.620 -0.344 2.448 1.00 0.00 O ATOM 87 CB ILE A 5 -5.206 1.600 2.289 1.00 0.00 C ATOM 88 CG1 ILE A 5 -5.752 2.865 1.547 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.315 2.069 3.471 1.00 0.00 C ATOM 90 CD1 ILE A 5 -4.734 3.727 0.774 1.00 0.00 C ATOM 0 H ILE A 5 -6.595 0.261 0.696 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.812 0.987 0.737 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.038 1.039 2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.519 2.539 0.845 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.243 3.502 2.283 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.849 2.820 4.053 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.078 1.217 4.108 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.392 2.500 3.082 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.248 4.568 0.309 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.976 4.100 1.463 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.257 3.123 0.002 1.00 0.00 H new ATOM 102 N THR A 6 -4.275 -1.858 2.202 1.00 0.00 N ATOM 103 CA THR A 6 -3.491 -3.042 2.652 1.00 0.00 C ATOM 104 C THR A 6 -2.499 -3.578 1.577 1.00 0.00 C ATOM 105 O THR A 6 -1.325 -3.731 1.915 1.00 0.00 O ATOM 106 CB THR A 6 -4.455 -4.104 3.259 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.160 -3.530 4.356 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.793 -5.393 3.778 1.00 0.00 C ATOM 0 H THR A 6 -5.253 -2.072 2.007 1.00 0.00 H new ATOM 0 HA THR A 6 -2.816 -2.735 3.451 1.00 0.00 H new ATOM 0 HB THR A 6 -5.098 -4.391 2.427 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.918 -3.007 4.020 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.558 -6.059 4.178 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.271 -5.889 2.960 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.081 -5.145 4.565 1.00 0.00 H new HETATM 116 N AIB A 7 -2.920 -3.834 0.314 1.00 0.00 N HETATM 117 CA AIB A 7 -1.984 -4.151 -0.827 1.00 0.00 C HETATM 118 C AIB A 7 -0.865 -3.054 -1.088 1.00 0.00 C HETATM 119 O AIB A 7 0.292 -3.364 -1.389 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.872 -4.237 -2.097 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.361 -5.564 -0.621 1.00 0.00 C HETATM 0 H AIB A 7 -3.904 -3.830 0.045 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.249 -4.465 -2.962 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.616 -5.023 -1.968 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.375 -3.283 -2.254 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.686 -5.788 -1.447 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.806 -5.584 0.317 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.155 -6.310 -0.588 1.00 0.00 H new ATOM 129 N LEU A 8 -1.243 -1.767 -0.957 1.00 0.00 N ATOM 130 CA LEU A 8 -0.323 -0.605 -1.069 1.00 0.00 C ATOM 131 C LEU A 8 0.507 -0.263 0.216 1.00 0.00 C ATOM 132 O LEU A 8 1.470 0.499 0.086 1.00 0.00 O ATOM 133 CB LEU A 8 -1.170 0.598 -1.580 1.00 0.00 C ATOM 134 CG LEU A 8 -1.592 0.527 -3.082 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.875 1.327 -3.383 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.451 0.984 -4.015 1.00 0.00 C ATOM 0 H LEU A 8 -2.208 -1.496 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 8 0.466 -0.865 -1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.070 0.672 -0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.601 1.514 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.808 -0.523 -3.279 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.118 1.240 -4.442 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.698 0.932 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.717 2.376 -3.132 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.781 0.921 -5.052 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.181 2.014 -3.782 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.417 0.340 -3.871 1.00 0.00 H new HETATM 148 N AIB A 9 0.190 -0.812 1.424 1.00 0.00 N HETATM 149 CA AIB A 9 1.013 -0.681 2.675 1.00 0.00 C HETATM 150 C AIB A 9 2.495 -1.224 2.483 1.00 0.00 C HETATM 151 O AIB A 9 3.417 -0.438 2.716 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.285 -1.453 3.815 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.968 0.813 3.135 1.00 0.00 C HETATM 0 H AIB A 9 -0.655 -1.366 1.564 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.863 -1.373 4.735 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.705 -1.024 3.970 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.187 -2.503 3.538 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.559 0.932 4.043 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.377 1.448 2.349 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.064 1.102 3.334 1.00 0.00 H new HETATM 161 N HYP A 10 2.825 -2.475 2.006 1.00 0.00 N HETATM 162 CA HYP A 10 4.198 -2.836 1.542 1.00 0.00 C HETATM 163 C HYP A 10 4.750 -2.138 0.252 1.00 0.00 C HETATM 164 O HYP A 10 5.949 -2.289 -0.013 1.00 0.00 O HETATM 165 CB HYP A 10 4.117 -4.369 1.401 1.00 0.00 C HETATM 166 CG HYP A 10 2.652 -4.670 1.090 1.00 0.00 C HETATM 167 CD HYP A 10 1.886 -3.604 1.877 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.289 -5.979 1.512 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.582 -3.978 2.855 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.978 -3.304 1.354 1.00 0.00 H new HETATM 0 HG HYP A 10 2.438 -4.642 0.022 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.346 -6.141 1.301 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.769 -4.725 0.604 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.434 -4.865 2.318 1.00 0.00 H new HETATM 0 HA HYP A 10 4.934 -2.471 2.259 1.00 0.00 H new ATOM 176 N GLN A 11 3.952 -1.337 -0.490 1.00 0.00 N ATOM 177 CA GLN A 11 4.464 -0.421 -1.546 1.00 0.00 C ATOM 178 C GLN A 11 4.718 1.054 -1.096 1.00 0.00 C ATOM 179 O GLN A 11 4.947 1.890 -1.973 1.00 0.00 O ATOM 180 CB GLN A 11 3.525 -0.456 -2.785 1.00 0.00 C ATOM 181 CG GLN A 11 3.229 -1.851 -3.372 1.00 0.00 C ATOM 182 CD GLN A 11 2.527 -1.791 -4.741 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.054 -1.255 -5.715 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.333 -2.344 -4.862 1.00 0.00 N ATOM 0 H GLN A 11 2.939 -1.304 -0.378 1.00 0.00 H new ATOM 0 HA GLN A 11 5.452 -0.806 -1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.578 0.009 -2.511 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.967 0.159 -3.568 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.164 -2.402 -3.473 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.604 -2.408 -2.674 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.893 -2.789 -4.057 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.851 -2.326 -5.761 1.00 0.00 H new HETATM 193 N AIB A 12 4.743 1.367 0.222 1.00 0.00 N HETATM 194 CA AIB A 12 5.535 2.473 0.849 1.00 0.00 C HETATM 195 C AIB A 12 7.050 1.979 1.033 1.00 0.00 C HETATM 196 O AIB A 12 7.941 2.559 0.392 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.795 2.823 2.180 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.449 3.810 0.055 1.00 0.00 C HETATM 0 H AIB A 12 4.197 0.844 0.907 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.324 3.628 2.690 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.777 3.142 1.957 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.767 1.943 2.823 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.043 4.572 0.560 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.833 3.659 -0.954 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.410 4.136 0.003 1.00 0.00 H new HETATM 206 N HYP A 13 7.436 0.908 1.809 1.00 0.00 N HETATM 207 CA HYP A 13 8.841 0.448 1.936 1.00 0.00 C HETATM 208 C HYP A 13 9.535 -0.162 0.680 1.00 0.00 C HETATM 209 O HYP A 13 10.735 0.079 0.529 1.00 0.00 O HETATM 210 CB HYP A 13 8.819 -0.552 3.108 1.00 0.00 C HETATM 211 CG HYP A 13 7.363 -0.946 3.359 1.00 0.00 C HETATM 212 CD HYP A 13 6.519 0.055 2.574 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.059 -0.889 4.748 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.911 0.656 3.250 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.832 -0.465 1.906 1.00 0.00 H new HETATM 0 HG HYP A 13 7.164 -1.969 3.040 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.123 -1.143 4.889 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.417 -1.432 2.871 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.253 -0.103 4.002 1.00 0.00 H new HETATM 0 HA HYP A 13 9.463 1.329 2.093 1.00 0.00 H new HETATM 221 N AIB A 14 8.844 -0.954 -0.186 1.00 0.00 N HETATM 222 CA AIB A 14 9.445 -1.557 -1.421 1.00 0.00 C HETATM 223 C AIB A 14 10.047 -0.474 -2.416 1.00 0.00 C HETATM 224 O AIB A 14 11.212 -0.635 -2.807 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.356 -2.402 -2.130 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.528 -2.590 -0.979 1.00 0.00 C HETATM 0 H AIB A 14 7.862 -1.194 -0.054 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.773 -2.850 -3.032 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.012 -3.189 -1.459 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.516 -1.762 -2.398 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.980 -3.043 -1.861 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.297 -2.084 -0.396 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.064 -3.366 -0.370 1.00 0.00 H new ATOM 234 N PRO A 15 9.390 0.664 -2.816 1.00 0.00 N ATOM 235 CA PRO A 15 10.095 1.827 -3.414 1.00 0.00 C ATOM 236 C PRO A 15 11.009 2.674 -2.484 1.00 0.00 C ATOM 237 O PRO A 15 11.940 3.299 -3.003 1.00 0.00 O ATOM 238 CB PRO A 15 8.959 2.645 -4.052 1.00 0.00 C ATOM 239 CG PRO A 15 7.702 2.301 -3.256 1.00 0.00 C ATOM 240 CD PRO A 15 7.965 0.951 -2.577 1.00 0.00 C ATOM 0 HA PRO A 15 10.847 1.474 -4.119 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.172 3.713 -4.005 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.837 2.390 -5.105 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.490 3.072 -2.515 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.833 2.242 -3.911 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.747 0.999 -1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.331 0.170 -2.997 1.00 0.00 H new HETATM 248 N PHL A 16 10.743 2.728 -1.165 1.00 0.00 N HETATM 249 CA PHL A 16 11.434 3.680 -0.257 1.00 0.00 C HETATM 250 C PHL A 16 12.009 2.933 0.965 1.00 0.00 C HETATM 251 O PHL A 16 12.889 3.774 1.701 1.00 0.00 O HETATM 252 CB PHL A 16 10.456 4.814 0.148 1.00 0.00 C HETATM 253 CG PHL A 16 9.936 5.700 -1.007 1.00 0.00 C HETATM 254 CD1 PHL A 16 10.826 6.477 -1.761 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.586 5.673 -1.362 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.369 7.213 -2.849 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.126 6.415 -2.449 1.00 0.00 C HETATM 258 CZ PHL A 16 9.018 7.186 -3.189 1.00 0.00 C HETATM 0 HZ PHL A 16 8.659 7.770 -4.036 1.00 0.00 H new HETATM 0 HO PHL A 16 13.242 3.283 2.472 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.070 6.391 -2.719 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.067 7.810 -3.435 1.00 0.00 H new HETATM 0 HD2 PHL A 16 7.887 5.068 -0.785 1.00 0.00 H new HETATM 0 HD1 PHL A 16 11.882 6.505 -1.493 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.195 2.598 1.608 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.542 2.041 0.635 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.599 4.366 0.651 1.00 0.00 H new HETATM 0 HB2 PHL A 16 10.954 5.455 0.876 1.00 0.00 H new HETATM 0 HA PHL A 16 12.277 4.139 -0.773 1.00 0.00 H new HETATM 0 H PHL A 16 10.705 1.736 -0.931 1.00 0.00 H new TER 271 PHL A 16