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= 0.725 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 -11.601 -1.907 -1.287 1.00 0.00 C HETATM 2 O ACE A 0 -10.458 -1.860 -1.745 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.495 -3.105 -1.597 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.778 -3.598 -0.667 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.392 -2.765 -2.115 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.954 -3.808 -2.231 1.00 0.00 H new ATOM 7 N TRP A 1 -12.126 -0.965 -0.482 1.00 0.00 N ATOM 8 CA TRP A 1 -11.358 0.232 -0.028 1.00 0.00 C ATOM 9 C TRP A 1 -10.239 -0.095 1.006 1.00 0.00 C ATOM 10 O TRP A 1 -9.080 0.238 0.752 1.00 0.00 O ATOM 11 CB TRP A 1 -12.300 1.355 0.499 1.00 0.00 C ATOM 12 CG TRP A 1 -12.987 2.215 -0.572 1.00 0.00 C ATOM 13 CD1 TRP A 1 -14.376 2.307 -0.802 1.00 0.00 C ATOM 14 CD2 TRP A 1 -12.411 3.169 -1.396 1.00 0.00 C ATOM 15 NE1 TRP A 1 -14.684 3.296 -1.756 1.00 0.00 N ATOM 16 CE2 TRP A 1 -13.451 3.826 -2.102 1.00 0.00 C ATOM 17 CE3 TRP A 1 -11.061 3.575 -1.566 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -13.148 4.905 -2.970 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -10.786 4.626 -2.441 1.00 0.00 C ATOM 20 CH2 TRP A 1 -11.814 5.284 -3.129 1.00 0.00 C ATOM 0 H TRP A 1 -13.081 -1.001 -0.126 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.847 0.602 -0.917 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -13.071 0.895 1.117 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.721 2.012 1.148 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -15.114 1.693 -0.306 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -15.603 3.561 -2.111 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -10.264 3.081 -1.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -13.934 5.424 -3.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -9.763 4.938 -2.591 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -11.570 6.099 -3.794 1.00 0.00 H new ATOM 31 N ILE A 2 -10.554 -0.751 2.144 1.00 0.00 N ATOM 32 CA ILE A 2 -9.531 -1.152 3.161 1.00 0.00 C ATOM 33 C ILE A 2 -8.513 -2.218 2.618 1.00 0.00 C ATOM 34 O ILE A 2 -7.327 -2.099 2.931 1.00 0.00 O ATOM 35 CB ILE A 2 -10.144 -1.514 4.573 1.00 0.00 C ATOM 36 CG1 ILE A 2 -11.232 -0.540 5.143 1.00 0.00 C ATOM 37 CG2 ILE A 2 -9.046 -1.640 5.664 1.00 0.00 C ATOM 38 CD1 ILE A 2 -12.669 -0.789 4.657 1.00 0.00 C ATOM 0 H ILE A 2 -11.507 -1.019 2.391 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.939 -0.256 3.346 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.638 -2.462 4.360 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.219 -0.607 6.231 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.952 0.481 4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.509 -1.889 6.619 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.344 -2.426 5.385 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.513 -0.693 5.755 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.339 -0.060 5.113 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.709 -0.690 3.572 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.980 -1.794 4.941 1.00 0.00 H new ATOM 50 N GLN A 3 -8.933 -3.179 1.765 1.00 0.00 N ATOM 51 CA GLN A 3 -8.001 -4.013 0.956 1.00 0.00 C ATOM 52 C GLN A 3 -7.034 -3.215 0.025 1.00 0.00 C ATOM 53 O GLN A 3 -5.857 -3.568 -0.008 1.00 0.00 O ATOM 54 CB GLN A 3 -8.818 -5.074 0.165 1.00 0.00 C ATOM 55 CG GLN A 3 -7.964 -6.256 -0.356 1.00 0.00 C ATOM 56 CD GLN A 3 -8.776 -7.356 -1.058 1.00 0.00 C ATOM 57 OE1 GLN A 3 -9.391 -7.137 -2.101 1.00 0.00 O ATOM 58 NE2 GLN A 3 -8.783 -8.566 -0.518 1.00 0.00 N ATOM 0 H GLN A 3 -9.917 -3.401 1.615 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.331 -4.502 1.663 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.608 -5.463 0.807 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.305 -4.588 -0.681 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.217 -5.872 -1.050 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.424 -6.697 0.482 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -8.271 -8.742 0.347 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -9.300 -9.322 -0.967 1.00 0.00 H new HETATM 67 N DIV A 4 -7.503 -2.174 -0.708 1.00 0.00 N HETATM 68 CA DIV A 4 -6.671 -1.303 -1.596 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.127 -2.187 -2.769 1.00 0.00 C HETATM 70 CG1 DIV A 4 -7.098 -2.801 -3.801 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.590 -0.198 -2.199 1.00 0.00 C HETATM 72 C DIV A 4 -5.502 -0.572 -0.809 1.00 0.00 C HETATM 73 O DIV A 4 -4.333 -0.668 -1.198 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.805 -3.455 -3.291 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.641 -2.004 -4.308 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.533 -3.378 -4.533 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.389 -0.664 -2.776 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -8.022 0.395 -1.393 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -7.002 0.449 -2.850 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.409 -1.581 -3.323 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.571 -3.010 -2.321 1.00 0.00 H new ATOM 83 N ILE A 5 -5.800 0.119 0.318 1.00 0.00 N ATOM 84 CA ILE A 5 -4.760 0.676 1.249 1.00 0.00 C ATOM 85 C ILE A 5 -3.851 -0.421 1.924 1.00 0.00 C ATOM 86 O ILE A 5 -2.690 -0.118 2.209 1.00 0.00 O ATOM 87 CB ILE A 5 -5.432 1.686 2.255 1.00 0.00 C ATOM 88 CG1 ILE A 5 -6.040 2.950 1.551 1.00 0.00 C ATOM 89 CG2 ILE A 5 -4.528 2.187 3.415 1.00 0.00 C ATOM 90 CD1 ILE A 5 -7.533 3.161 1.831 1.00 0.00 C ATOM 0 H ILE A 5 -6.757 0.311 0.615 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.041 1.241 0.656 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.220 1.068 2.687 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.491 3.834 1.876 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.892 2.861 0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.092 2.876 4.044 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.198 1.337 4.012 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.659 2.700 3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.878 4.054 1.310 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.095 2.296 1.480 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.688 3.284 2.903 1.00 0.00 H new ATOM 102 N THR A 6 -4.335 -1.662 2.149 1.00 0.00 N ATOM 103 CA THR A 6 -3.504 -2.805 2.622 1.00 0.00 C ATOM 104 C THR A 6 -2.492 -3.342 1.561 1.00 0.00 C ATOM 105 O THR A 6 -1.334 -3.515 1.933 1.00 0.00 O ATOM 106 CB THR A 6 -4.410 -3.897 3.266 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.133 -3.327 4.354 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.678 -5.127 3.836 1.00 0.00 C ATOM 0 H THR A 6 -5.315 -1.906 2.009 1.00 0.00 H new ATOM 0 HA THR A 6 -2.845 -2.432 3.406 1.00 0.00 H new ATOM 0 HB THR A 6 -5.037 -4.242 2.444 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.926 -2.863 4.013 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.406 -5.820 4.258 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.125 -5.623 3.039 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.985 -4.809 4.615 1.00 0.00 H new HETATM 116 N AIB A 7 -2.876 -3.576 0.282 1.00 0.00 N HETATM 117 CA AIB A 7 -1.910 -3.843 -0.848 1.00 0.00 C HETATM 118 C AIB A 7 -0.813 -2.717 -1.048 1.00 0.00 C HETATM 119 O AIB A 7 0.363 -3.000 -1.304 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.759 -3.905 -2.145 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.258 -5.247 -0.673 1.00 0.00 C HETATM 0 H AIB A 7 -3.854 -3.588 -0.009 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.107 -4.097 -2.998 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.493 -4.707 -2.062 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.274 -2.955 -2.288 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.563 -5.430 -1.493 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.720 -5.283 0.274 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.035 -6.012 -0.678 1.00 0.00 H new ATOM 129 N LEU A 8 -1.219 -1.441 -0.917 1.00 0.00 N ATOM 130 CA LEU A 8 -0.312 -0.264 -0.956 1.00 0.00 C ATOM 131 C LEU A 8 0.561 -0.018 0.320 1.00 0.00 C ATOM 132 O LEU A 8 1.543 0.720 0.206 1.00 0.00 O ATOM 133 CB LEU A 8 -1.176 0.971 -1.341 1.00 0.00 C ATOM 134 CG LEU A 8 -1.646 1.030 -2.829 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.867 1.949 -3.021 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.508 1.471 -3.773 1.00 0.00 C ATOM 0 H LEU A 8 -2.197 -1.188 -0.779 1.00 0.00 H new ATOM 0 HA LEU A 8 0.454 -0.465 -1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.057 0.989 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.605 1.873 -1.123 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.942 0.014 -3.089 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.155 1.956 -4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.698 1.580 -2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.613 2.962 -2.707 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.876 1.499 -4.799 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.160 2.463 -3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.318 0.763 -3.703 1.00 0.00 H new HETATM 148 N AIB A 9 0.254 -0.622 1.504 1.00 0.00 N HETATM 149 CA AIB A 9 1.091 -0.562 2.750 1.00 0.00 C HETATM 150 C AIB A 9 2.553 -1.152 2.522 1.00 0.00 C HETATM 151 O AIB A 9 3.505 -0.405 2.766 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.328 -1.338 3.865 1.00 0.00 C HETATM 153 CB2 AIB A 9 1.108 0.917 3.259 1.00 0.00 C HETATM 0 H AIB A 9 -0.595 -1.174 1.626 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.909 -1.315 4.787 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.642 -0.870 4.035 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.182 -2.372 3.554 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.711 0.983 4.164 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.535 1.561 2.491 1.00 0.00 H new HETATM 0 HB23 AIB A 9 0.090 1.238 3.477 1.00 0.00 H new HETATM 161 N HYP A 10 2.832 -2.396 1.997 1.00 0.00 N HETATM 162 CA HYP A 10 4.179 -2.788 1.486 1.00 0.00 C HETATM 163 C HYP A 10 4.728 -2.066 0.208 1.00 0.00 C HETATM 164 O HYP A 10 5.909 -2.269 -0.098 1.00 0.00 O HETATM 165 CB HYP A 10 4.044 -4.311 1.288 1.00 0.00 C HETATM 166 CG HYP A 10 2.558 -4.558 1.030 1.00 0.00 C HETATM 167 CD HYP A 10 1.860 -3.490 1.869 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.156 -5.859 1.439 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.578 -3.881 2.847 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.945 -3.148 1.386 1.00 0.00 H new HETATM 0 HG HYP A 10 2.313 -4.501 -0.031 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.200 -5.978 1.259 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.650 -4.653 0.449 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.385 -4.853 2.170 1.00 0.00 H new HETATM 0 HA HYP A 10 4.939 -2.473 2.201 1.00 0.00 H new ATOM 176 N GLN A 11 3.956 -1.191 -0.477 1.00 0.00 N ATOM 177 CA GLN A 11 4.496 -0.254 -1.502 1.00 0.00 C ATOM 178 C GLN A 11 4.820 1.186 -0.993 1.00 0.00 C ATOM 179 O GLN A 11 5.068 2.053 -1.832 1.00 0.00 O ATOM 180 CB GLN A 11 3.541 -0.187 -2.724 1.00 0.00 C ATOM 181 CG GLN A 11 3.186 -1.538 -3.375 1.00 0.00 C ATOM 182 CD GLN A 11 2.437 -1.380 -4.714 1.00 0.00 C ATOM 183 OE1 GLN A 11 2.942 -0.797 -5.670 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.225 -1.898 -4.822 1.00 0.00 N ATOM 0 H GLN A 11 2.948 -1.111 -0.340 1.00 0.00 H new ATOM 0 HA GLN A 11 5.460 -0.676 -1.786 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.616 0.298 -2.412 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.996 0.451 -3.482 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.101 -2.107 -3.541 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.571 -2.117 -2.686 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.805 -2.382 -4.029 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.710 -1.813 -5.699 1.00 0.00 H new HETATM 193 N AIB A 12 4.887 1.436 0.338 1.00 0.00 N HETATM 194 CA AIB A 12 5.752 2.466 0.996 1.00 0.00 C HETATM 195 C AIB A 12 7.242 1.883 1.111 1.00 0.00 C HETATM 196 O AIB A 12 8.145 2.442 0.472 1.00 0.00 O HETATM 197 CB1 AIB A 12 5.064 2.782 2.364 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.712 3.843 0.270 1.00 0.00 C HETATM 0 H AIB A 12 4.326 0.914 1.011 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.647 3.531 2.900 1.00 0.00 H new HETATM 0 HB12 AIB A 12 4.058 3.163 2.186 1.00 0.00 H new HETATM 0 HB13 AIB A 12 5.007 1.872 2.961 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.358 4.549 0.792 1.00 0.00 H new HETATM 0 HB22 AIB A 12 6.060 3.724 -0.756 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.690 4.222 0.265 1.00 0.00 H new HETATM 206 N HYP A 13 7.585 0.755 1.823 1.00 0.00 N HETATM 207 CA HYP A 13 8.966 0.215 1.893 1.00 0.00 C HETATM 208 C HYP A 13 9.603 -0.364 0.592 1.00 0.00 C HETATM 209 O HYP A 13 10.811 -0.173 0.426 1.00 0.00 O HETATM 210 CB HYP A 13 8.917 -0.842 3.017 1.00 0.00 C HETATM 211 CG HYP A 13 7.449 -1.170 3.283 1.00 0.00 C HETATM 212 CD HYP A 13 6.645 -0.074 2.585 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.181 -1.184 4.680 1.00 0.00 O HETATM 0 HD23 HYP A 13 6.108 0.531 3.316 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.898 -0.511 1.923 1.00 0.00 H new HETATM 0 HG HYP A 13 7.185 -2.158 2.907 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.236 -1.394 4.830 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.462 -1.739 2.722 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.394 -0.462 3.921 1.00 0.00 H new HETATM 0 HA HYP A 13 9.637 1.054 2.078 1.00 0.00 H new HETATM 221 N AIB A 14 8.856 -1.081 -0.292 1.00 0.00 N HETATM 222 CA AIB A 14 9.397 -1.652 -1.569 1.00 0.00 C HETATM 223 C AIB A 14 10.023 -0.553 -2.532 1.00 0.00 C HETATM 224 O AIB A 14 11.163 -0.755 -2.974 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.252 -2.414 -2.284 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.443 -2.752 -1.206 1.00 0.00 C HETATM 0 H AIB A 14 7.867 -1.282 -0.146 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.624 -2.838 -3.217 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.890 -3.215 -1.640 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.435 -1.725 -2.499 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.851 -3.182 -2.121 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.250 -2.308 -0.623 1.00 0.00 H new HETATM 0 HB23 AIB A 14 9.960 -3.535 -0.621 1.00 0.00 H new ATOM 234 N PRO A 15 9.416 0.640 -2.851 1.00 0.00 N ATOM 235 CA PRO A 15 10.164 1.793 -3.413 1.00 0.00 C ATOM 236 C PRO A 15 11.147 2.544 -2.472 1.00 0.00 C ATOM 237 O PRO A 15 12.094 3.144 -2.986 1.00 0.00 O ATOM 238 CB PRO A 15 9.055 2.698 -3.978 1.00 0.00 C ATOM 239 CG PRO A 15 7.804 2.376 -3.166 1.00 0.00 C ATOM 240 CD PRO A 15 8.013 0.980 -2.566 1.00 0.00 C ATOM 0 HA PRO A 15 10.878 1.438 -4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.323 3.750 -3.884 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.894 2.504 -5.038 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.652 3.116 -2.380 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.917 2.396 -3.799 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.818 0.980 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.334 0.254 -3.013 1.00 0.00 H new HETATM 248 N PHL A 16 10.916 2.546 -1.144 1.00 0.00 N HETATM 249 CA PHL A 16 11.671 3.428 -0.214 1.00 0.00 C HETATM 250 C PHL A 16 12.251 2.605 0.954 1.00 0.00 C HETATM 251 O PHL A 16 13.166 3.388 1.712 1.00 0.00 O HETATM 252 CB PHL A 16 10.752 4.582 0.267 1.00 0.00 C HETATM 253 CG PHL A 16 10.237 5.540 -0.833 1.00 0.00 C HETATM 254 CD1 PHL A 16 11.136 6.288 -1.599 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.870 5.614 -1.113 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.674 7.099 -2.635 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.407 6.430 -2.145 1.00 0.00 C HETATM 258 CZ PHL A 16 9.309 7.174 -2.900 1.00 0.00 C HETATM 0 HZ PHL A 16 8.946 7.817 -3.701 1.00 0.00 H new HETATM 0 HO PHL A 16 13.523 2.851 2.450 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.340 6.485 -2.360 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.380 7.673 -3.236 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.163 5.032 -0.523 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.204 6.237 -1.385 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.443 2.256 1.597 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.755 1.720 0.567 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.891 4.147 0.775 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.296 5.169 1.007 1.00 0.00 H new HETATM 0 HA PHL A 16 12.519 3.877 -0.732 1.00 0.00 H new HETATM 0 H PHL A 16 10.845 1.546 -0.954 1.00 0.00 H new TER 271 PHL A 16