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= 0.71 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 -11.667 -1.775 -0.997 1.00 0.00 C HETATM 2 O ACE A 0 -10.609 -1.758 -1.633 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.562 -3.015 -1.008 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.677 -3.390 0.009 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.541 -2.754 -1.411 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.108 -3.786 -1.630 1.00 0.00 H new ATOM 7 N TRP A 1 -12.104 -0.755 -0.244 1.00 0.00 N ATOM 8 CA TRP A 1 -11.324 0.508 -0.030 1.00 0.00 C ATOM 9 C TRP A 1 -10.132 0.325 0.958 1.00 0.00 C ATOM 10 O TRP A 1 -9.032 0.814 0.691 1.00 0.00 O ATOM 11 CB TRP A 1 -12.160 1.741 0.435 1.00 0.00 C ATOM 12 CG TRP A 1 -13.595 1.876 -0.082 1.00 0.00 C ATOM 13 CD1 TRP A 1 -14.009 2.249 -1.376 1.00 0.00 C ATOM 14 CD2 TRP A 1 -14.754 1.610 0.622 1.00 0.00 C ATOM 15 NE1 TRP A 1 -15.413 2.227 -1.496 1.00 0.00 N ATOM 16 CE2 TRP A 1 -15.853 1.827 -0.243 1.00 0.00 C ATOM 17 CE3 TRP A 1 -14.963 1.185 1.960 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -17.174 1.630 0.227 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -16.272 1.000 2.402 1.00 0.00 C ATOM 20 CH2 TRP A 1 -17.362 1.219 1.549 1.00 0.00 C ATOM 0 H TRP A 1 -13.002 -0.766 0.239 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.954 0.723 -1.032 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.198 1.726 1.524 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.616 2.641 0.147 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -13.335 2.518 -2.176 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -15.976 2.453 -2.316 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.127 1.009 2.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -18.020 1.794 -0.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -16.449 0.683 3.419 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -18.365 1.067 1.920 1.00 0.00 H new ATOM 31 N ILE A 2 -10.357 -0.375 2.092 1.00 0.00 N ATOM 32 CA ILE A 2 -9.265 -0.861 2.978 1.00 0.00 C ATOM 33 C ILE A 2 -8.419 -2.046 2.411 1.00 0.00 C ATOM 34 O ILE A 2 -7.250 -2.139 2.780 1.00 0.00 O ATOM 35 CB ILE A 2 -9.820 -1.080 4.431 1.00 0.00 C ATOM 36 CG1 ILE A 2 -8.694 -1.211 5.503 1.00 0.00 C ATOM 37 CG2 ILE A 2 -10.846 -2.238 4.564 1.00 0.00 C ATOM 38 CD1 ILE A 2 -8.974 -0.457 6.813 1.00 0.00 C ATOM 0 H ILE A 2 -11.291 -0.620 2.421 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.513 -0.074 3.024 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.371 -0.162 4.634 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.546 -2.267 5.730 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.760 -0.843 5.078 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.175 -2.316 5.600 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -11.706 -2.038 3.925 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.379 -3.175 4.260 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.141 -0.602 7.501 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.091 0.606 6.603 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.889 -0.840 7.265 1.00 0.00 H new ATOM 50 N GLN A 3 -8.944 -2.898 1.502 1.00 0.00 N ATOM 51 CA GLN A 3 -8.096 -3.837 0.713 1.00 0.00 C ATOM 52 C GLN A 3 -7.090 -3.137 -0.248 1.00 0.00 C ATOM 53 O GLN A 3 -5.933 -3.558 -0.285 1.00 0.00 O ATOM 54 CB GLN A 3 -8.979 -4.885 -0.017 1.00 0.00 C ATOM 55 CG GLN A 3 -8.192 -6.122 -0.536 1.00 0.00 C ATOM 56 CD GLN A 3 -8.975 -7.440 -0.461 1.00 0.00 C ATOM 57 OE1 GLN A 3 -8.961 -8.128 0.560 1.00 0.00 O ATOM 58 NE2 GLN A 3 -9.673 -7.826 -1.518 1.00 0.00 N ATOM 0 H GLN A 3 -9.941 -2.959 1.293 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.463 -4.358 1.432 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.761 -5.223 0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.476 -4.403 -0.859 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.899 -5.945 -1.571 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.274 -6.224 0.043 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.681 -7.252 -2.361 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -10.203 -8.697 -1.489 1.00 0.00 H new HETATM 67 N DIV A 4 -7.509 -2.070 -0.975 1.00 0.00 N HETATM 68 CA DIV A 4 -6.625 -1.155 -1.748 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.057 -1.955 -2.969 1.00 0.00 C HETATM 70 CG1 DIV A 4 -6.965 -2.334 -4.156 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.519 0.012 -2.269 1.00 0.00 C HETATM 72 C DIV A 4 -5.485 -0.520 -0.849 1.00 0.00 C HETATM 73 O DIV A 4 -4.296 -0.630 -1.174 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.785 -2.958 -3.802 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.368 -1.428 -4.610 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.385 -2.884 -4.897 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.307 -0.390 -2.905 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.966 0.533 -1.423 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.909 0.709 -2.843 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.227 -1.376 -3.373 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.638 -2.882 -2.578 1.00 0.00 H new ATOM 83 N ILE A 5 -5.834 0.110 0.304 1.00 0.00 N ATOM 84 CA ILE A 5 -4.834 0.653 1.278 1.00 0.00 C ATOM 85 C ILE A 5 -3.891 -0.411 1.954 1.00 0.00 C ATOM 86 O ILE A 5 -2.789 -0.050 2.369 1.00 0.00 O ATOM 87 CB ILE A 5 -5.533 1.675 2.267 1.00 0.00 C ATOM 88 CG1 ILE A 5 -4.723 3.001 2.379 1.00 0.00 C ATOM 89 CG2 ILE A 5 -5.862 1.120 3.675 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.453 4.191 3.028 1.00 0.00 C ATOM 0 H ILE A 5 -6.803 0.257 0.587 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.103 1.217 0.699 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.501 1.872 1.806 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.817 2.802 2.951 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.409 3.296 1.378 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.337 1.899 4.271 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.538 0.270 3.582 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.942 0.800 4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.790 5.056 3.051 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.344 4.432 2.448 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.742 3.929 4.046 1.00 0.00 H new ATOM 102 N THR A 6 -4.324 -1.689 2.053 1.00 0.00 N ATOM 103 CA THR A 6 -3.492 -2.818 2.547 1.00 0.00 C ATOM 104 C THR A 6 -2.520 -3.386 1.475 1.00 0.00 C ATOM 105 O THR A 6 -1.363 -3.599 1.832 1.00 0.00 O ATOM 106 CB THR A 6 -4.411 -3.884 3.217 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.101 -3.286 4.312 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.703 -5.137 3.771 1.00 0.00 C ATOM 0 H THR A 6 -5.268 -1.971 1.791 1.00 0.00 H new ATOM 0 HA THR A 6 -2.814 -2.443 3.313 1.00 0.00 H new ATOM 0 HB THR A 6 -5.064 -4.220 2.411 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.891 -2.810 3.980 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.441 -5.806 4.213 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.186 -5.651 2.961 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.981 -4.840 4.532 1.00 0.00 H new HETATM 116 N AIB A 7 -2.929 -3.624 0.203 1.00 0.00 N HETATM 117 CA AIB A 7 -1.986 -3.953 -0.927 1.00 0.00 C HETATM 118 C AIB A 7 -0.860 -2.865 -1.168 1.00 0.00 C HETATM 119 O AIB A 7 0.306 -3.184 -1.436 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.861 -4.027 -2.206 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.384 -5.373 -0.713 1.00 0.00 C HETATM 0 H AIB A 7 -3.909 -3.597 -0.079 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.232 -4.263 -3.064 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.617 -4.803 -2.085 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.350 -3.066 -2.368 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.703 -5.607 -1.532 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.839 -5.399 0.231 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.188 -6.109 -0.688 1.00 0.00 H new ATOM 129 N LEU A 8 -1.232 -1.576 -1.065 1.00 0.00 N ATOM 130 CA LEU A 8 -0.304 -0.418 -1.137 1.00 0.00 C ATOM 131 C LEU A 8 0.501 -0.099 0.168 1.00 0.00 C ATOM 132 O LEU A 8 1.465 0.667 0.064 1.00 0.00 O ATOM 133 CB LEU A 8 -1.131 0.791 -1.662 1.00 0.00 C ATOM 134 CG LEU A 8 -1.480 0.741 -3.184 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.745 1.547 -3.532 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.292 1.213 -4.051 1.00 0.00 C ATOM 0 H LEU A 8 -2.204 -1.298 -0.927 1.00 0.00 H new ATOM 0 HA LEU A 8 0.505 -0.671 -1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.059 0.851 -1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.575 1.707 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.688 -0.305 -3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.939 1.476 -4.602 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.596 1.145 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.597 2.592 -3.258 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.569 1.166 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.036 2.239 -3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.568 0.567 -3.872 1.00 0.00 H new HETATM 148 N AIB A 9 0.162 -0.668 1.362 1.00 0.00 N HETATM 149 CA AIB A 9 0.974 -0.568 2.625 1.00 0.00 C HETATM 150 C AIB A 9 2.450 -1.142 2.439 1.00 0.00 C HETATM 151 O AIB A 9 3.384 -0.369 2.668 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.214 -1.332 3.749 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.957 0.923 3.100 1.00 0.00 C HETATM 0 H AIB A 9 -0.690 -1.216 1.481 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.783 -1.274 4.677 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.767 -0.881 3.896 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.093 -2.376 3.462 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.540 1.020 4.016 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.389 1.557 2.326 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.071 1.233 3.290 1.00 0.00 H new HETATM 161 N HYP A 10 2.759 -2.399 1.964 1.00 0.00 N HETATM 162 CA HYP A 10 4.124 -2.792 1.504 1.00 0.00 C HETATM 163 C HYP A 10 4.716 -2.092 0.231 1.00 0.00 C HETATM 164 O HYP A 10 5.908 -2.279 -0.025 1.00 0.00 O HETATM 165 CB HYP A 10 3.999 -4.319 1.321 1.00 0.00 C HETATM 166 CG HYP A 10 2.531 -4.556 0.974 1.00 0.00 C HETATM 167 CD HYP A 10 1.795 -3.499 1.795 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.114 -5.869 1.327 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.481 -3.898 2.759 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.895 -3.159 1.282 1.00 0.00 H new HETATM 0 HG HYP A 10 2.334 -4.476 -0.095 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.170 -5.986 1.093 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.655 -4.676 0.527 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.280 -4.850 2.230 1.00 0.00 H new HETATM 0 HA HYP A 10 4.856 -2.460 2.241 1.00 0.00 H new ATOM 176 N GLN A 11 3.956 -1.252 -0.512 1.00 0.00 N ATOM 177 CA GLN A 11 4.516 -0.348 -1.552 1.00 0.00 C ATOM 178 C GLN A 11 4.807 1.112 -1.089 1.00 0.00 C ATOM 179 O GLN A 11 5.071 1.954 -1.951 1.00 0.00 O ATOM 180 CB GLN A 11 3.602 -0.347 -2.811 1.00 0.00 C ATOM 181 CG GLN A 11 3.279 -1.730 -3.412 1.00 0.00 C ATOM 182 CD GLN A 11 2.582 -1.647 -4.780 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.123 -1.112 -5.753 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.380 -2.183 -4.906 1.00 0.00 N ATOM 0 H GLN A 11 2.944 -1.180 -0.410 1.00 0.00 H new ATOM 0 HA GLN A 11 5.496 -0.763 -1.788 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.663 0.144 -2.554 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.078 0.260 -3.581 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.203 -2.299 -3.516 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.642 -2.280 -2.720 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.932 -2.625 -4.103 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.901 -2.154 -5.806 1.00 0.00 H new HETATM 193 N AIB A 12 4.830 1.411 0.236 1.00 0.00 N HETATM 194 CA AIB A 12 5.662 2.475 0.883 1.00 0.00 C HETATM 195 C AIB A 12 7.155 1.923 1.080 1.00 0.00 C HETATM 196 O AIB A 12 8.075 2.479 0.462 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.919 2.830 2.213 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.631 3.824 0.109 1.00 0.00 C HETATM 0 H AIB A 12 4.254 0.906 0.910 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.472 3.606 2.743 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.916 3.191 1.984 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.850 1.941 2.840 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.252 4.555 0.627 1.00 0.00 H new HETATM 0 HB22 AIB A 12 6.013 3.673 -0.901 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.606 4.191 0.058 1.00 0.00 H new HETATM 206 N HYP A 13 7.486 0.822 1.841 1.00 0.00 N HETATM 207 CA HYP A 13 8.869 0.298 1.973 1.00 0.00 C HETATM 208 C HYP A 13 9.548 -0.309 0.711 1.00 0.00 C HETATM 209 O HYP A 13 10.756 -0.101 0.575 1.00 0.00 O HETATM 210 CB HYP A 13 8.791 -0.729 3.123 1.00 0.00 C HETATM 211 CG HYP A 13 7.316 -1.060 3.351 1.00 0.00 C HETATM 212 CD HYP A 13 6.527 0.006 2.592 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.001 -1.029 4.737 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.958 0.626 3.285 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.809 -0.459 1.916 1.00 0.00 H new HETATM 0 HG HYP A 13 7.073 -2.062 2.999 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.053 -1.242 4.862 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.350 -1.630 2.870 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.236 -0.321 4.031 1.00 0.00 H new HETATM 0 HA HYP A 13 9.528 1.146 2.160 1.00 0.00 H new HETATM 221 N AIB A 14 8.845 -1.067 -0.175 1.00 0.00 N HETATM 222 CA AIB A 14 9.438 -1.675 -1.411 1.00 0.00 C HETATM 223 C AIB A 14 10.085 -0.601 -2.389 1.00 0.00 C HETATM 224 O AIB A 14 11.235 -0.810 -2.796 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.328 -2.476 -2.141 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.485 -2.747 -0.972 1.00 0.00 C HETATM 0 H AIB A 14 7.854 -1.276 -0.058 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.739 -2.927 -3.044 1.00 0.00 H new HETATM 0 HB12 AIB A 14 7.952 -3.259 -1.483 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.512 -1.805 -2.410 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.930 -3.204 -1.856 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.265 -2.272 -0.377 1.00 0.00 H new HETATM 0 HB23 AIB A 14 9.992 -3.515 -0.376 1.00 0.00 H new ATOM 234 N PRO A 15 9.483 0.580 -2.755 1.00 0.00 N ATOM 235 CA PRO A 15 10.243 1.722 -3.320 1.00 0.00 C ATOM 236 C PRO A 15 11.201 2.489 -2.367 1.00 0.00 C ATOM 237 O PRO A 15 12.188 3.040 -2.861 1.00 0.00 O ATOM 238 CB PRO A 15 9.151 2.616 -3.934 1.00 0.00 C ATOM 239 CG PRO A 15 7.886 2.317 -3.135 1.00 0.00 C ATOM 240 CD PRO A 15 8.069 0.922 -2.524 1.00 0.00 C ATOM 0 HA PRO A 15 10.974 1.354 -4.039 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.420 3.670 -3.863 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.010 2.393 -4.992 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.735 3.064 -2.356 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.006 2.345 -3.778 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.834 0.925 -1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.406 0.196 -2.995 1.00 0.00 H new HETATM 248 N PHL A 16 10.910 2.554 -1.053 1.00 0.00 N HETATM 249 CA PHL A 16 11.627 3.475 -0.133 1.00 0.00 C HETATM 250 C PHL A 16 12.135 2.719 1.113 1.00 0.00 C HETATM 251 O PHL A 16 13.155 3.465 1.762 1.00 0.00 O HETATM 252 CB PHL A 16 10.685 4.647 0.258 1.00 0.00 C HETATM 253 CG PHL A 16 10.147 5.534 -0.892 1.00 0.00 C HETATM 254 CD1 PHL A 16 11.019 6.191 -1.766 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.768 5.644 -1.090 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.516 6.946 -2.825 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.265 6.397 -2.149 1.00 0.00 C HETATM 258 CZ PHL A 16 9.140 7.052 -3.011 1.00 0.00 C HETATM 0 HZ PHL A 16 8.747 7.649 -3.834 1.00 0.00 H new HETATM 0 HO PHL A 16 13.467 2.975 2.551 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.188 6.473 -2.302 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.199 7.453 -3.507 1.00 0.00 H new HETATM 0 HD2 PHL A 16 8.081 5.137 -0.412 1.00 0.00 H new HETATM 0 HD1 PHL A 16 12.096 6.113 -1.619 1.00 0.00 H new HETATM 0 HC2 PHL A 16 11.309 2.544 1.802 1.00 0.00 H new HETATM 0 HC1 PHL A 16 12.520 1.742 0.822 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.831 4.231 0.792 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.217 5.289 0.960 1.00 0.00 H new HETATM 0 HA PHL A 16 12.501 3.884 -0.639 1.00 0.00 H new HETATM 0 H PHL A 16 10.813 1.567 -0.814 1.00 0.00 H new TER 271 PHL A 16