USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 130 hydrogens (27 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 3 CGUHE22 : A 3 CGUOE22 : A 3 CGU CD2 :(short bond) USER MOD NoAdj-H: A 3 CGUHE12 : A 3 CGUOE12 : A 3 CGU CD1 :(short bond) USER MOD NoAdj-H: A 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGUHE22 : A 4 CGUOE22 : A 4 CGU CD2 :(short bond) USER MOD NoAdj-H: A 4 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGUHE22 : A 7 CGUOE22 : A 7 CGU CD2 :(short bond) USER MOD NoAdj-H: A 7 CGUHE12 : A 7 CGUOE12 : A 7 CGU CD1 :(short bond) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 10 CGUHE22 : A 10 CGUOE22 : A 10 CGU CD2 :(short bond) USER MOD NoAdj-H: A 10 CGUHE12 : A 10 CGUOE12 : A 10 CGU CD1 :(short bond) USER MOD NoAdj-H: A 10 CGU HN2 : A 10 CGU N : A 9 GLN C :(H bumps) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 GLN C :(H bumps) USER MOD NoAdj-H: A 14 CGUHE22 : A 14 CGUOE22 : A 14 CGU CD2 :(short bond) USER MOD NoAdj-H: A 14 CGUHE12 : A 14 CGUOE12 : A 14 CGU CD1 :(short bond) USER MOD NoAdj-H: A 14 CGU HN2 : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 CGU H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.03 K(o=-0.03,f=-1.8!) USER MOD Single : A 8 ASN :FLIP amide:sc= -3.05! C(o=-8.1!,f=-3.1!) USER MOD Single : A 9 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.6!) USER MOD Single : A 15 LYS NZ :NH3+ -131:sc= -1.39 (180deg=-3.36!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.334 3.997 -11.599 1.00 0.00 N ATOM 2 CA GLY A 1 9.283 3.245 -10.313 1.00 0.00 C ATOM 3 C GLY A 1 9.514 4.210 -9.149 1.00 0.00 C ATOM 4 O GLY A 1 10.425 4.040 -8.362 1.00 0.00 O ATOM 0 H1 GLY A 1 9.177 3.341 -12.391 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.595 4.728 -11.603 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.266 4.447 -11.701 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.316 2.753 -10.205 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.042 2.462 -10.307 1.00 0.00 H new ATOM 10 N GLU A 2 8.698 5.220 -9.032 1.00 0.00 N ATOM 11 CA GLU A 2 8.872 6.194 -7.917 1.00 0.00 C ATOM 12 C GLU A 2 8.723 5.469 -6.579 1.00 0.00 C ATOM 13 O GLU A 2 9.335 5.831 -5.594 1.00 0.00 O ATOM 14 CB GLU A 2 7.810 7.290 -8.027 1.00 0.00 C ATOM 15 CG GLU A 2 8.197 8.469 -7.131 1.00 0.00 C ATOM 16 CD GLU A 2 9.350 9.241 -7.775 1.00 0.00 C ATOM 17 OE1 GLU A 2 9.122 9.863 -8.799 1.00 0.00 O ATOM 18 OE2 GLU A 2 10.442 9.197 -7.233 1.00 0.00 O ATOM 0 H GLU A 2 7.918 5.414 -9.660 1.00 0.00 H new ATOM 0 HA GLU A 2 9.863 6.643 -7.977 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.719 7.621 -9.062 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.837 6.899 -7.731 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.340 9.127 -6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.492 8.109 -6.145 1.00 0.00 H new HETATM 25 N CGU A 3 7.913 4.446 -6.534 1.00 0.00 N HETATM 26 CA CGU A 3 7.726 3.697 -5.260 1.00 0.00 C HETATM 27 C CGU A 3 8.932 2.787 -5.021 1.00 0.00 C HETATM 28 O CGU A 3 9.253 2.447 -3.900 1.00 0.00 O HETATM 29 CB CGU A 3 6.455 2.849 -5.348 1.00 0.00 C HETATM 30 CG CGU A 3 6.145 2.245 -3.977 1.00 0.00 C HETATM 31 CD1 CGU A 3 5.726 3.352 -3.009 1.00 0.00 C HETATM 32 CD2 CGU A 3 4.996 1.243 -4.104 1.00 0.00 C HETATM 33 OE11 CGU A 3 5.250 4.374 -3.479 1.00 0.00 O HETATM 34 OE12 CGU A 3 5.886 3.161 -1.814 1.00 0.00 O HETATM 35 OE21 CGU A 3 4.693 0.591 -3.119 1.00 0.00 O HETATM 36 OE22 CGU A 3 4.440 1.144 -5.186 1.00 0.00 O HETATM 0 HG CGU A 3 7.036 1.742 -3.602 1.00 0.00 H new HETATM 0 HB3 CGU A 3 5.619 3.463 -5.684 1.00 0.00 H new HETATM 0 HB2 CGU A 3 6.585 2.056 -6.085 1.00 0.00 H new HETATM 0 HA CGU A 3 7.635 4.402 -4.434 1.00 0.00 H new HETATM 42 N CGU A 4 9.602 2.388 -6.067 1.00 0.00 N HETATM 43 CA CGU A 4 10.786 1.500 -5.898 1.00 0.00 C HETATM 44 C CGU A 4 11.942 2.298 -5.293 1.00 0.00 C HETATM 45 O CGU A 4 12.695 1.799 -4.480 1.00 0.00 O HETATM 46 CB CGU A 4 11.206 0.944 -7.260 1.00 0.00 C HETATM 47 CG CGU A 4 12.164 -0.231 -7.060 1.00 0.00 C HETATM 48 CD1 CGU A 4 11.387 -1.450 -6.558 1.00 0.00 C HETATM 49 CD2 CGU A 4 12.827 -0.586 -8.392 1.00 0.00 C HETATM 50 OE11 CGU A 4 10.170 -1.372 -6.508 1.00 0.00 O HETATM 51 OE12 CGU A 4 12.020 -2.441 -6.235 1.00 0.00 O HETATM 52 OE21 CGU A 4 12.670 0.176 -9.331 1.00 0.00 O HETATM 53 OE22 CGU A 4 13.481 -1.614 -8.451 1.00 0.00 O HETATM 0 HG CGU A 4 12.923 0.051 -6.330 1.00 0.00 H new HETATM 0 HB3 CGU A 4 10.328 0.620 -7.818 1.00 0.00 H new HETATM 0 HB2 CGU A 4 11.688 1.724 -7.849 1.00 0.00 H new HETATM 0 HA CGU A 4 10.529 0.675 -5.233 1.00 0.00 H new ATOM 59 N LEU A 5 12.089 3.535 -5.682 1.00 0.00 N ATOM 60 CA LEU A 5 13.197 4.363 -5.128 1.00 0.00 C ATOM 61 C LEU A 5 12.980 4.560 -3.626 1.00 0.00 C ATOM 62 O LEU A 5 13.918 4.654 -2.861 1.00 0.00 O ATOM 63 CB LEU A 5 13.217 5.727 -5.828 1.00 0.00 C ATOM 64 CG LEU A 5 14.594 6.383 -5.649 1.00 0.00 C ATOM 65 CD1 LEU A 5 15.540 5.914 -6.759 1.00 0.00 C ATOM 66 CD2 LEU A 5 14.447 7.905 -5.721 1.00 0.00 C ATOM 0 H LEU A 5 11.490 4.008 -6.359 1.00 0.00 H new ATOM 0 HA LEU A 5 14.149 3.858 -5.295 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.997 5.605 -6.889 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.441 6.370 -5.413 1.00 0.00 H new ATOM 0 HG LEU A 5 15.003 6.098 -4.680 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.516 6.382 -6.628 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.648 4.830 -6.711 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.130 6.195 -7.729 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.424 8.371 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 5 14.034 8.185 -6.690 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.778 8.244 -4.930 1.00 0.00 H new ATOM 78 N GLN A 6 11.749 4.620 -3.198 1.00 0.00 N ATOM 79 CA GLN A 6 11.475 4.807 -1.746 1.00 0.00 C ATOM 80 C GLN A 6 11.734 3.493 -1.008 1.00 0.00 C ATOM 81 O GLN A 6 12.231 3.481 0.101 1.00 0.00 O ATOM 82 CB GLN A 6 10.015 5.224 -1.551 1.00 0.00 C ATOM 83 CG GLN A 6 9.707 5.320 -0.055 1.00 0.00 C ATOM 84 CD GLN A 6 8.388 6.068 0.148 1.00 0.00 C ATOM 85 OE1 GLN A 6 7.786 6.533 -0.801 1.00 0.00 O ATOM 86 NE2 GLN A 6 7.910 6.206 1.355 1.00 0.00 N ATOM 0 H GLN A 6 10.922 4.548 -3.791 1.00 0.00 H new ATOM 0 HA GLN A 6 12.129 5.583 -1.349 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.833 6.184 -2.033 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.352 4.499 -2.024 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.642 4.322 0.378 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.515 5.839 0.461 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.415 5.816 2.151 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.032 6.704 1.502 1.00 0.00 H new HETATM 95 N CGU A 7 11.403 2.386 -1.614 1.00 0.00 N HETATM 96 CA CGU A 7 11.634 1.076 -0.945 1.00 0.00 C HETATM 97 C CGU A 7 13.137 0.802 -0.875 1.00 0.00 C HETATM 98 O CGU A 7 13.619 0.180 0.051 1.00 0.00 O HETATM 99 CB CGU A 7 10.951 -0.037 -1.742 1.00 0.00 C HETATM 100 CG CGU A 7 9.442 0.009 -1.497 1.00 0.00 C HETATM 101 CD1 CGU A 7 9.131 -0.541 -0.103 1.00 0.00 C HETATM 102 CD2 CGU A 7 8.724 -0.854 -2.537 1.00 0.00 C HETATM 103 OE11 CGU A 7 10.068 -0.875 0.603 1.00 0.00 O HETATM 104 OE12 CGU A 7 7.962 -0.620 0.234 1.00 0.00 O HETATM 105 OE21 CGU A 7 8.005 -1.755 -2.136 1.00 0.00 O HETATM 106 OE22 CGU A 7 8.907 -0.599 -3.716 1.00 0.00 O HETATM 0 HG CGU A 7 9.102 1.042 -1.574 1.00 0.00 H new HETATM 0 HB3 CGU A 7 11.161 0.082 -2.805 1.00 0.00 H new HETATM 0 HB2 CGU A 7 11.349 -1.007 -1.445 1.00 0.00 H new HETATM 0 HA CGU A 7 11.219 1.105 0.062 1.00 0.00 H new ATOM 112 N ASN A 8 13.882 1.259 -1.847 1.00 0.00 N ATOM 113 CA ASN A 8 15.354 1.024 -1.834 1.00 0.00 C ATOM 114 C ASN A 8 15.901 1.295 -0.433 1.00 0.00 C ATOM 115 O ASN A 8 16.535 0.456 0.174 1.00 0.00 O ATOM 116 CB ASN A 8 16.043 1.969 -2.829 1.00 0.00 C ATOM 117 CG ASN A 8 17.470 2.269 -2.350 1.00 0.00 C ATOM 118 OD1 ASN A 8 17.647 3.025 -1.296 1.00 0.00 O flip ATOM 119 ND2 ASN A 8 18.430 1.812 -2.939 1.00 0.00 N flip ATOM 0 H ASN A 8 13.534 1.785 -2.649 1.00 0.00 H new ATOM 0 HA ASN A 8 15.551 -0.010 -2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 8 16.069 1.515 -3.819 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.476 2.896 -2.918 1.00 0.00 H new ATOM 0 HD21 ASN A 8 18.292 1.223 -3.760 1.00 0.00 H new ATOM 0 HD22 ASN A 8 19.374 2.017 -2.612 1.00 0.00 H new ATOM 126 N GLN A 9 15.680 2.476 0.070 1.00 0.00 N ATOM 127 CA GLN A 9 16.208 2.820 1.415 1.00 0.00 C ATOM 128 C GLN A 9 15.925 1.682 2.396 1.00 0.00 C ATOM 129 O GLN A 9 16.825 1.123 2.981 1.00 0.00 O ATOM 130 CB GLN A 9 15.548 4.108 1.915 1.00 0.00 C ATOM 131 CG GLN A 9 16.459 4.768 2.956 1.00 0.00 C ATOM 132 CD GLN A 9 15.614 5.445 4.038 1.00 0.00 C ATOM 133 OE1 GLN A 9 14.433 5.664 3.855 1.00 0.00 O ATOM 134 NE2 GLN A 9 16.173 5.789 5.166 1.00 0.00 N ATOM 0 H GLN A 9 15.156 3.218 -0.394 1.00 0.00 H new ATOM 0 HA GLN A 9 17.285 2.969 1.346 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.374 4.789 1.082 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.575 3.886 2.354 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.111 4.020 3.407 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.103 5.503 2.474 1.00 0.00 H new ATOM 0 HE21 GLN A 9 17.164 5.606 5.321 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.618 6.241 5.893 1.00 0.00 H new HETATM 143 N CGU A 10 14.688 1.332 2.585 1.00 0.00 N HETATM 144 CA CGU A 10 14.378 0.229 3.533 1.00 0.00 C HETATM 145 C CGU A 10 14.828 -1.100 2.923 1.00 0.00 C HETATM 146 O CGU A 10 14.827 -2.120 3.574 1.00 0.00 O HETATM 147 CB CGU A 10 12.867 0.191 3.811 1.00 0.00 C HETATM 148 CG CGU A 10 12.586 0.726 5.220 1.00 0.00 C HETATM 149 CD1 CGU A 10 11.075 0.789 5.451 1.00 0.00 C HETATM 150 CD2 CGU A 10 13.200 -0.209 6.263 1.00 0.00 C HETATM 151 OE11 CGU A 10 10.346 0.270 4.622 1.00 0.00 O HETATM 152 OE12 CGU A 10 10.672 1.351 6.457 1.00 0.00 O HETATM 153 OE21 CGU A 10 14.306 0.064 6.698 1.00 0.00 O HETATM 154 OE22 CGU A 10 12.553 -1.182 6.612 1.00 0.00 O HETATM 0 HG CGU A 10 13.022 1.721 5.313 1.00 0.00 H new HETATM 0 HB3 CGU A 10 12.336 0.791 3.072 1.00 0.00 H new HETATM 0 HB2 CGU A 10 12.496 -0.830 3.719 1.00 0.00 H new HETATM 0 HA CGU A 10 14.906 0.396 4.472 1.00 0.00 H new ATOM 160 N LEU A 11 15.197 -1.102 1.673 1.00 0.00 N ATOM 161 CA LEU A 11 15.624 -2.377 1.033 1.00 0.00 C ATOM 162 C LEU A 11 17.041 -2.757 1.477 1.00 0.00 C ATOM 163 O LEU A 11 17.272 -3.854 1.946 1.00 0.00 O ATOM 164 CB LEU A 11 15.599 -2.221 -0.489 1.00 0.00 C ATOM 165 CG LEU A 11 15.649 -3.602 -1.153 1.00 0.00 C ATOM 166 CD1 LEU A 11 14.306 -4.325 -0.977 1.00 0.00 C ATOM 167 CD2 LEU A 11 15.948 -3.433 -2.645 1.00 0.00 C ATOM 0 H LEU A 11 15.222 -0.280 1.069 1.00 0.00 H new ATOM 0 HA LEU A 11 14.935 -3.165 1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.696 -1.693 -0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.447 -1.619 -0.816 1.00 0.00 H new ATOM 0 HG LEU A 11 16.433 -4.197 -0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.355 -5.304 -1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.095 -4.448 0.085 1.00 0.00 H new ATOM 0 HD13 LEU A 11 13.513 -3.737 -1.438 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.985 -4.412 -3.122 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.164 -2.833 -3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.908 -2.933 -2.769 1.00 0.00 H new ATOM 179 N ILE A 12 17.998 -1.880 1.317 1.00 0.00 N ATOM 180 CA ILE A 12 19.391 -2.232 1.718 1.00 0.00 C ATOM 181 C ILE A 12 19.610 -1.905 3.202 1.00 0.00 C ATOM 182 O ILE A 12 20.524 -2.403 3.828 1.00 0.00 O ATOM 183 CB ILE A 12 20.386 -1.476 0.815 1.00 0.00 C ATOM 184 CG1 ILE A 12 21.566 -0.958 1.637 1.00 0.00 C ATOM 185 CG2 ILE A 12 19.682 -0.298 0.130 1.00 0.00 C ATOM 186 CD1 ILE A 12 22.566 -0.271 0.710 1.00 0.00 C ATOM 0 H ILE A 12 17.877 -0.944 0.930 1.00 0.00 H new ATOM 0 HA ILE A 12 19.557 -3.302 1.590 1.00 0.00 H new ATOM 0 HB ILE A 12 20.758 -2.166 0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 12 21.216 -0.258 2.395 1.00 0.00 H new ATOM 0 HG13 ILE A 12 22.047 -1.783 2.163 1.00 0.00 H new ATOM 0 HG21 ILE A 12 20.392 0.230 -0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.858 -0.671 -0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 12 19.295 0.384 0.887 1.00 0.00 H new ATOM 0 HD11 ILE A 12 23.409 0.099 1.294 1.00 0.00 H new ATOM 0 HD12 ILE A 12 22.924 -0.985 -0.032 1.00 0.00 H new ATOM 0 HD13 ILE A 12 22.080 0.564 0.205 1.00 0.00 H new ATOM 198 N ARG A 13 18.774 -1.081 3.773 1.00 0.00 N ATOM 199 CA ARG A 13 18.928 -0.733 5.217 1.00 0.00 C ATOM 200 C ARG A 13 18.330 -1.865 6.025 1.00 0.00 C ATOM 201 O ARG A 13 18.794 -2.215 7.092 1.00 0.00 O ATOM 202 CB ARG A 13 18.164 0.563 5.528 1.00 0.00 C ATOM 203 CG ARG A 13 18.838 1.771 4.855 1.00 0.00 C ATOM 204 CD ARG A 13 19.552 1.326 3.587 1.00 0.00 C ATOM 205 NE ARG A 13 19.880 2.514 2.754 1.00 0.00 N ATOM 206 CZ ARG A 13 20.872 3.294 3.091 1.00 0.00 C ATOM 207 NH1 ARG A 13 20.810 3.986 4.195 1.00 0.00 N ATOM 208 NH2 ARG A 13 21.924 3.379 2.324 1.00 0.00 N ATOM 0 H ARG A 13 17.989 -0.632 3.302 1.00 0.00 H new ATOM 0 HA ARG A 13 19.980 -0.588 5.461 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.134 0.475 5.181 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.125 0.717 6.606 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.091 2.528 4.616 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.549 2.230 5.541 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.464 0.785 3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.920 0.638 3.025 1.00 0.00 H new ATOM 0 HE ARG A 13 19.330 2.719 1.920 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.987 3.918 4.794 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.584 4.595 4.459 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.972 2.836 1.462 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.699 3.988 2.587 1.00 0.00 H new HETATM 222 N CGU A 14 17.294 -2.442 5.504 1.00 0.00 N HETATM 223 CA CGU A 14 16.630 -3.576 6.215 1.00 0.00 C HETATM 224 C CGU A 14 17.681 -4.638 6.552 1.00 0.00 C HETATM 225 O CGU A 14 17.785 -5.090 7.675 1.00 0.00 O HETATM 226 CB CGU A 14 15.548 -4.196 5.321 1.00 0.00 C HETATM 227 CG CGU A 14 14.185 -3.571 5.644 1.00 0.00 C HETATM 228 CD1 CGU A 14 13.191 -3.896 4.525 1.00 0.00 C HETATM 229 CD2 CGU A 14 13.648 -4.150 6.955 1.00 0.00 C HETATM 230 OE11 CGU A 14 12.001 -3.876 4.794 1.00 0.00 O HETATM 231 OE12 CGU A 14 13.637 -4.159 3.421 1.00 0.00 O HETATM 232 OE21 CGU A 14 13.586 -3.411 7.923 1.00 0.00 O HETATM 233 OE22 CGU A 14 13.304 -5.320 6.965 1.00 0.00 O HETATM 0 HG CGU A 14 14.305 -2.492 5.735 1.00 0.00 H new HETATM 0 HB3 CGU A 14 15.793 -4.033 4.272 1.00 0.00 H new HETATM 0 HB2 CGU A 14 15.510 -5.274 5.476 1.00 0.00 H new HETATM 0 HA CGU A 14 16.166 -3.207 7.130 1.00 0.00 H new ATOM 239 N LYS A 15 18.457 -5.043 5.584 1.00 0.00 N ATOM 240 CA LYS A 15 19.495 -6.078 5.844 1.00 0.00 C ATOM 241 C LYS A 15 20.598 -5.489 6.728 1.00 0.00 C ATOM 242 O LYS A 15 20.981 -6.067 7.726 1.00 0.00 O ATOM 243 CB LYS A 15 20.095 -6.533 4.511 1.00 0.00 C ATOM 244 CG LYS A 15 19.190 -7.592 3.875 1.00 0.00 C ATOM 245 CD LYS A 15 19.608 -7.819 2.420 1.00 0.00 C ATOM 246 CE LYS A 15 21.070 -8.275 2.366 1.00 0.00 C ATOM 247 NZ LYS A 15 21.962 -7.081 2.350 1.00 0.00 N ATOM 0 H LYS A 15 18.416 -4.701 4.624 1.00 0.00 H new ATOM 0 HA LYS A 15 19.044 -6.929 6.353 1.00 0.00 H new ATOM 0 HB2 LYS A 15 20.202 -5.681 3.839 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.093 -6.941 4.670 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.258 -8.526 4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 15 18.150 -7.270 3.919 1.00 0.00 H new ATOM 0 HD2 LYS A 15 18.966 -8.570 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.483 -6.900 1.848 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.299 -8.902 3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.240 -8.882 1.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.660 -7.179 1.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.393 -6.225 2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.456 -7.005 3.262 1.00 0.00 H new ATOM 261 N SER A 16 21.114 -4.344 6.370 1.00 0.00 N ATOM 262 CA SER A 16 22.192 -3.724 7.191 1.00 0.00 C ATOM 263 C SER A 16 21.632 -3.328 8.560 1.00 0.00 C ATOM 264 O SER A 16 22.071 -3.814 9.584 1.00 0.00 O ATOM 265 CB SER A 16 22.723 -2.480 6.478 1.00 0.00 C ATOM 266 OG SER A 16 23.418 -1.665 7.412 1.00 0.00 O ATOM 0 H SER A 16 20.836 -3.812 5.545 1.00 0.00 H new ATOM 0 HA SER A 16 23.002 -4.441 7.326 1.00 0.00 H new ATOM 0 HB2 SER A 16 23.388 -2.769 5.664 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.899 -1.922 6.033 1.00 0.00 H new ATOM 0 HG SER A 16 23.761 -0.867 6.958 1.00 0.00 H new ATOM 272 N ASN A 17 20.669 -2.447 8.586 1.00 0.00 N ATOM 273 CA ASN A 17 20.083 -2.019 9.888 1.00 0.00 C ATOM 274 C ASN A 17 18.889 -2.911 10.229 1.00 0.00 C ATOM 275 O ASN A 17 18.299 -3.522 9.360 1.00 0.00 O ATOM 276 CB ASN A 17 19.619 -0.564 9.785 1.00 0.00 C ATOM 277 CG ASN A 17 20.719 0.278 9.135 1.00 0.00 C ATOM 278 OD1 ASN A 17 20.684 0.495 7.849 1.00 0.00 O flip ATOM 279 ND2 ASN A 17 21.620 0.742 9.806 1.00 0.00 N flip ATOM 0 H ASN A 17 20.263 -2.005 7.761 1.00 0.00 H new ATOM 0 HA ASN A 17 20.837 -2.106 10.671 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.704 -0.504 9.196 1.00 0.00 H new ATOM 0 HB3 ASN A 17 19.386 -0.175 10.776 1.00 0.00 H new ATOM 0 HD21 ASN A 17 21.647 0.572 10.811 1.00 0.00 H new ATOM 0 HD22 ASN A 17 22.349 1.301 9.364 1.00 0.00 H new HETATM 286 N NH2 A 18 18.501 -3.012 11.471 1.00 0.00 N TER 289 NH2 A 18