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 79:sc= 0.476 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 -91:sc= 0.526 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.583 -1.587 -1.196 1.00 0.00 C HETATM 2 O ACE A 0 -10.504 -1.726 -1.778 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.607 -2.720 -1.183 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.807 -3.018 -0.154 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.532 -2.380 -1.649 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.214 -3.572 -1.737 1.00 0.00 H new ATOM 7 N TRP A 1 -11.939 -0.484 -0.522 1.00 0.00 N ATOM 8 CA TRP A 1 -11.032 0.684 -0.330 1.00 0.00 C ATOM 9 C TRP A 1 -9.994 0.527 0.832 1.00 0.00 C ATOM 10 O TRP A 1 -8.871 1.025 0.710 1.00 0.00 O ATOM 11 CB TRP A 1 -11.897 1.967 -0.183 1.00 0.00 C ATOM 12 CG TRP A 1 -11.235 3.247 -0.707 1.00 0.00 C ATOM 13 CD1 TRP A 1 -11.132 3.601 -2.070 1.00 0.00 C ATOM 14 CD2 TRP A 1 -10.717 4.321 -0.006 1.00 0.00 C ATOM 15 NE1 TRP A 1 -10.562 4.874 -2.242 1.00 0.00 N ATOM 16 CE2 TRP A 1 -10.318 5.305 -0.947 1.00 0.00 C ATOM 17 CE3 TRP A 1 -10.590 4.565 1.386 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -9.800 6.546 -0.503 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -10.069 5.794 1.799 1.00 0.00 C ATOM 20 CH2 TRP A 1 -9.682 6.768 0.871 1.00 0.00 C ATOM 0 H TRP A 1 -12.856 -0.365 -0.092 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.403 0.757 -1.217 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.838 1.817 -0.712 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -12.142 2.105 0.870 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -11.453 2.968 -2.884 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -10.372 5.366 -3.115 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -10.889 3.820 2.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -9.503 7.305 -1.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -9.963 5.996 2.855 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -9.285 7.708 1.224 1.00 0.00 H new ATOM 31 N ILE A 2 -10.340 -0.188 1.924 1.00 0.00 N ATOM 32 CA ILE A 2 -9.339 -0.786 2.860 1.00 0.00 C ATOM 33 C ILE A 2 -8.499 -1.973 2.273 1.00 0.00 C ATOM 34 O ILE A 2 -7.336 -2.113 2.658 1.00 0.00 O ATOM 35 CB ILE A 2 -9.997 -1.112 4.252 1.00 0.00 C ATOM 36 CG1 ILE A 2 -8.934 -1.467 5.339 1.00 0.00 C ATOM 37 CG2 ILE A 2 -11.113 -2.191 4.167 1.00 0.00 C ATOM 38 CD1 ILE A 2 -9.419 -1.544 6.796 1.00 0.00 C ATOM 0 H ILE A 2 -11.308 -0.371 2.188 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.585 -0.015 3.018 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.488 -0.191 4.565 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.492 -2.429 5.078 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.137 -0.726 5.287 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.524 -2.368 5.161 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -11.905 -1.844 3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.693 -3.118 3.777 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.581 -1.798 7.445 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.829 -0.579 7.094 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.191 -2.309 6.883 1.00 0.00 H new ATOM 50 N GLN A 3 -9.032 -2.807 1.357 1.00 0.00 N ATOM 51 CA GLN A 3 -8.208 -3.784 0.585 1.00 0.00 C ATOM 52 C GLN A 3 -7.123 -3.128 -0.320 1.00 0.00 C ATOM 53 O GLN A 3 -5.988 -3.610 -0.317 1.00 0.00 O ATOM 54 CB GLN A 3 -9.116 -4.757 -0.220 1.00 0.00 C ATOM 55 CG GLN A 3 -8.735 -6.247 -0.047 1.00 0.00 C ATOM 56 CD GLN A 3 -9.754 -7.226 -0.657 1.00 0.00 C ATOM 57 OE1 GLN A 3 -10.899 -7.312 -0.215 1.00 0.00 O ATOM 58 NE2 GLN A 3 -9.363 -8.005 -1.653 1.00 0.00 N ATOM 0 H GLN A 3 -10.026 -2.830 1.128 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.649 -4.357 1.325 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -10.151 -4.617 0.092 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.064 -4.498 -1.277 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.761 -6.419 -0.506 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -8.629 -6.464 1.016 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -8.413 -7.930 -2.016 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -10.012 -8.680 -2.057 1.00 0.00 H new HETATM 67 N DIV A 4 -7.462 -2.023 -1.036 1.00 0.00 N HETATM 68 CA DIV A 4 -6.506 -1.135 -1.753 1.00 0.00 C HETATM 69 CB1 DIV A 4 -5.919 -1.936 -2.962 1.00 0.00 C HETATM 70 CG1 DIV A 4 -6.789 -2.279 -4.192 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.320 0.081 -2.288 1.00 0.00 C HETATM 72 C DIV A 4 -5.382 -0.572 -0.787 1.00 0.00 C HETATM 73 O DIV A 4 -4.192 -0.724 -1.071 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.640 -2.884 -3.879 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.149 -1.358 -4.651 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.193 -2.837 -4.915 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.098 -0.272 -2.965 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.779 0.608 -1.452 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.654 0.758 -2.822 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.058 -1.376 -3.327 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.541 -2.879 -2.566 1.00 0.00 H new ATOM 83 N ILE A 5 -5.750 0.037 0.373 1.00 0.00 N ATOM 84 CA ILE A 5 -4.763 0.497 1.403 1.00 0.00 C ATOM 85 C ILE A 5 -3.867 -0.628 2.046 1.00 0.00 C ATOM 86 O ILE A 5 -2.757 -0.325 2.492 1.00 0.00 O ATOM 87 CB ILE A 5 -5.435 1.505 2.423 1.00 0.00 C ATOM 88 CG1 ILE A 5 -4.547 2.771 2.626 1.00 0.00 C ATOM 89 CG2 ILE A 5 -5.848 0.901 3.790 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.195 3.966 3.349 1.00 0.00 C ATOM 0 H ILE A 5 -6.721 0.223 0.623 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.004 1.065 0.864 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.376 1.782 1.947 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.659 2.477 3.185 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.209 3.109 1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.297 1.677 4.410 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.570 0.100 3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.967 0.500 4.292 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.474 4.780 3.426 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.065 4.304 2.786 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.506 3.662 4.348 1.00 0.00 H new ATOM 102 N THR A 6 -4.333 -1.895 2.071 1.00 0.00 N ATOM 103 CA THR A 6 -3.551 -3.075 2.524 1.00 0.00 C ATOM 104 C THR A 6 -2.539 -3.590 1.460 1.00 0.00 C ATOM 105 O THR A 6 -1.372 -3.750 1.817 1.00 0.00 O ATOM 106 CB THR A 6 -4.516 -4.160 3.090 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.256 -3.608 4.176 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.844 -5.442 3.616 1.00 0.00 C ATOM 0 H THR A 6 -5.278 -2.135 1.773 1.00 0.00 H new ATOM 0 HA THR A 6 -2.902 -2.769 3.344 1.00 0.00 H new ATOM 0 HB THR A 6 -5.133 -4.449 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.988 -3.058 3.827 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.607 -6.127 3.986 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.288 -5.919 2.809 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.161 -5.188 4.427 1.00 0.00 H new HETATM 116 N AIB A 7 -2.938 -3.823 0.186 1.00 0.00 N HETATM 117 CA AIB A 7 -1.980 -4.120 -0.943 1.00 0.00 C HETATM 118 C AIB A 7 -0.862 -3.016 -1.170 1.00 0.00 C HETATM 119 O AIB A 7 0.298 -3.317 -1.471 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.840 -4.198 -2.231 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.357 -5.534 -0.742 1.00 0.00 C HETATM 0 H AIB A 7 -3.917 -3.814 -0.101 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.197 -4.412 -3.085 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.581 -4.991 -2.127 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.347 -3.246 -2.388 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.666 -5.746 -1.558 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.820 -5.563 0.206 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.149 -6.283 -0.733 1.00 0.00 H new ATOM 129 N LEU A 8 -1.240 -1.728 -1.020 1.00 0.00 N ATOM 130 CA LEU A 8 -0.313 -0.566 -1.090 1.00 0.00 C ATOM 131 C LEU A 8 0.488 -0.245 0.218 1.00 0.00 C ATOM 132 O LEU A 8 1.447 0.525 0.117 1.00 0.00 O ATOM 133 CB LEU A 8 -1.131 0.654 -1.607 1.00 0.00 C ATOM 134 CG LEU A 8 -1.497 0.613 -3.124 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.767 1.419 -3.454 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.324 1.094 -4.003 1.00 0.00 C ATOM 0 H LEU A 8 -2.208 -1.458 -0.845 1.00 0.00 H new ATOM 0 HA LEU A 8 0.488 -0.827 -1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.052 0.725 -1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.561 1.562 -1.411 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.703 -0.433 -3.352 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.972 1.354 -4.523 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.611 1.012 -2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.618 2.462 -3.176 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.615 1.052 -5.053 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.068 2.120 -3.738 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.541 0.451 -3.840 1.00 0.00 H new HETATM 148 N AIB A 9 0.155 -0.822 1.409 1.00 0.00 N HETATM 149 CA AIB A 9 0.979 -0.736 2.664 1.00 0.00 C HETATM 150 C AIB A 9 2.461 -1.277 2.452 1.00 0.00 C HETATM 151 O AIB A 9 3.384 -0.496 2.702 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.248 -1.540 3.778 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.944 0.744 3.170 1.00 0.00 C HETATM 0 H AIB A 9 -0.699 -1.366 1.532 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.827 -1.493 4.700 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.740 -1.111 3.947 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.144 -2.580 3.468 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.536 0.831 4.081 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.358 1.400 2.404 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.086 1.033 3.378 1.00 0.00 H new HETATM 161 N HYP A 10 2.790 -2.513 1.940 1.00 0.00 N HETATM 162 CA HYP A 10 4.161 -2.868 1.472 1.00 0.00 C HETATM 163 C HYP A 10 4.731 -2.134 0.210 1.00 0.00 C HETATM 164 O HYP A 10 5.930 -2.283 -0.049 1.00 0.00 O HETATM 165 CB HYP A 10 4.077 -4.394 1.272 1.00 0.00 C HETATM 166 CG HYP A 10 2.612 -4.674 0.947 1.00 0.00 C HETATM 167 CD HYP A 10 1.849 -3.634 1.771 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.239 -5.995 1.323 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.544 -4.041 2.735 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.942 -3.313 1.259 1.00 0.00 H new HETATM 0 HG HYP A 10 2.403 -4.605 -0.121 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.295 -6.143 1.104 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.730 -4.722 0.463 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.390 -4.927 2.170 1.00 0.00 H new HETATM 0 HA HYP A 10 4.887 -2.530 2.211 1.00 0.00 H new ATOM 176 N GLN A 11 3.943 -1.312 -0.519 1.00 0.00 N ATOM 177 CA GLN A 11 4.471 -0.373 -1.547 1.00 0.00 C ATOM 178 C GLN A 11 4.728 1.090 -1.057 1.00 0.00 C ATOM 179 O GLN A 11 4.955 1.948 -1.911 1.00 0.00 O ATOM 180 CB GLN A 11 3.547 -0.377 -2.798 1.00 0.00 C ATOM 181 CG GLN A 11 3.256 -1.759 -3.419 1.00 0.00 C ATOM 182 CD GLN A 11 2.565 -1.674 -4.793 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.110 -1.124 -5.750 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.367 -2.208 -4.928 1.00 0.00 N ATOM 0 H GLN A 11 2.929 -1.277 -0.416 1.00 0.00 H new ATOM 0 HA GLN A 11 5.461 -0.754 -1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.598 0.084 -2.525 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.000 0.255 -3.562 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.192 -2.307 -3.524 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.626 -2.331 -2.738 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.919 -2.663 -4.133 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.888 -2.166 -5.828 1.00 0.00 H new HETATM 193 N AIB A 12 4.757 1.362 0.270 1.00 0.00 N HETATM 194 CA AIB A 12 5.550 2.450 0.928 1.00 0.00 C HETATM 195 C AIB A 12 7.061 1.943 1.110 1.00 0.00 C HETATM 196 O AIB A 12 7.965 2.537 0.498 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.803 2.769 2.264 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.473 3.806 0.167 1.00 0.00 C HETATM 0 H AIB A 12 4.215 0.818 0.941 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.332 3.559 2.797 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.787 3.097 2.044 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.768 1.873 2.884 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.068 4.553 0.693 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.862 3.679 -0.843 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.436 4.137 0.118 1.00 0.00 H new HETATM 206 N HYP A 13 7.433 0.845 1.854 1.00 0.00 N HETATM 207 CA HYP A 13 8.833 0.368 1.979 1.00 0.00 C HETATM 208 C HYP A 13 9.530 -0.219 0.715 1.00 0.00 C HETATM 209 O HYP A 13 10.732 0.010 0.578 1.00 0.00 O HETATM 210 CB HYP A 13 8.797 -0.659 3.128 1.00 0.00 C HETATM 211 CG HYP A 13 7.338 -1.059 3.343 1.00 0.00 C HETATM 212 CD HYP A 13 6.506 -0.019 2.595 1.00 0.00 C HETATM 213 OD1 HYP A 13 7.017 -1.061 4.729 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.911 0.569 3.294 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.809 -0.506 1.913 1.00 0.00 H new HETATM 0 HG HYP A 13 7.141 -2.066 2.975 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.079 -1.318 4.847 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.401 -1.532 2.881 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.215 -0.230 4.039 1.00 0.00 H new HETATM 0 HA HYP A 13 9.461 1.240 2.160 1.00 0.00 H new HETATM 221 N AIB A 14 8.837 -0.982 -0.174 1.00 0.00 N HETATM 222 CA AIB A 14 9.440 -1.558 -1.422 1.00 0.00 C HETATM 223 C AIB A 14 10.050 -0.454 -2.391 1.00 0.00 C HETATM 224 O AIB A 14 11.209 -0.618 -2.795 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.350 -2.383 -2.152 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.517 -2.606 -1.002 1.00 0.00 C HETATM 0 H AIB A 14 7.852 -1.217 -0.053 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.767 -2.811 -3.063 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.003 -3.185 -1.500 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.512 -1.734 -2.407 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.970 -3.039 -1.894 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.287 -2.117 -0.405 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.047 -3.395 -0.414 1.00 0.00 H new ATOM 234 N PRO A 15 9.407 0.706 -2.751 1.00 0.00 N ATOM 235 CA PRO A 15 10.126 1.881 -3.308 1.00 0.00 C ATOM 236 C PRO A 15 11.060 2.677 -2.354 1.00 0.00 C ATOM 237 O PRO A 15 12.010 3.293 -2.850 1.00 0.00 O ATOM 238 CB PRO A 15 8.999 2.736 -3.918 1.00 0.00 C ATOM 239 CG PRO A 15 7.746 2.387 -3.120 1.00 0.00 C ATOM 240 CD PRO A 15 7.987 1.003 -2.502 1.00 0.00 C ATOM 0 HA PRO A 15 10.872 1.545 -4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.228 3.799 -3.843 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.865 2.512 -4.976 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.562 3.130 -2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.867 2.375 -3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.768 1.006 -1.434 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.343 0.251 -2.958 1.00 0.00 H new HETATM 248 N PHL A 16 10.788 2.702 -1.036 1.00 0.00 N HETATM 249 CA PHL A 16 11.492 3.617 -0.096 1.00 0.00 C HETATM 250 C PHL A 16 12.011 2.850 1.139 1.00 0.00 C HETATM 251 O PHL A 16 12.949 1.846 0.766 1.00 0.00 O HETATM 252 CB PHL A 16 10.532 4.761 0.322 1.00 0.00 C HETATM 253 CG PHL A 16 9.990 5.658 -0.814 1.00 0.00 C HETATM 254 CD1 PHL A 16 10.862 6.398 -1.624 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.619 5.687 -1.086 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.367 7.150 -2.684 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.125 6.442 -2.144 1.00 0.00 C HETATM 258 CZ PHL A 16 8.999 7.179 -2.940 1.00 0.00 C HETATM 0 HZ PHL A 16 8.612 7.779 -3.764 1.00 0.00 H new HETATM 0 HO PHL A 16 12.479 1.000 0.612 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.055 6.457 -2.350 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.051 7.717 -3.315 1.00 0.00 H new HETATM 0 HD2 PHL A 16 7.932 5.113 -0.464 1.00 0.00 H new HETATM 0 HD1 PHL A 16 11.933 6.384 -1.422 1.00 0.00 H new HETATM 0 HC2 PHL A 16 12.479 3.548 1.834 1.00 0.00 H new HETATM 0 HC1 PHL A 16 11.173 2.391 1.664 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.682 4.320 0.843 1.00 0.00 H new HETATM 0 HB2 PHL A 16 11.051 5.396 1.040 1.00 0.00 H new HETATM 0 HA PHL A 16 12.359 4.046 -0.599 1.00 0.00 H new HETATM 0 H PHL A 16 10.704 1.710 -0.815 1.00 0.00 H new TER 271 PHL A 16