USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, 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 H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -175:sc= -0.0509 (180deg=-0.15) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 8 ASN :FLIP amide:sc= -2.35! C(o=-5.1!,f=-2.3!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 164:sc=-0.00465 (180deg=-0.155) USER MOD Single : A 16 SER OG : rot 96:sc= 1.01 USER MOD Single : A 17 ASN : amide:sc= -1.04 K(o=-1,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.634 3.170 -11.032 1.00 0.00 N ATOM 2 CA GLY A 1 8.886 2.494 -10.590 1.00 0.00 C ATOM 3 C GLY A 1 9.504 3.274 -9.427 1.00 0.00 C ATOM 4 O GLY A 1 10.408 2.805 -8.763 1.00 0.00 O ATOM 0 H1 GLY A 1 7.169 2.596 -11.764 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.994 3.280 -10.220 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.864 4.107 -11.421 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.670 1.471 -10.282 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.592 2.435 -11.418 1.00 0.00 H new ATOM 10 N GLU A 2 9.025 4.460 -9.174 1.00 0.00 N ATOM 11 CA GLU A 2 9.586 5.269 -8.054 1.00 0.00 C ATOM 12 C GLU A 2 9.455 4.486 -6.745 1.00 0.00 C ATOM 13 O GLU A 2 10.126 4.768 -5.773 1.00 0.00 O ATOM 14 CB GLU A 2 8.814 6.586 -7.940 1.00 0.00 C ATOM 15 CG GLU A 2 9.608 7.571 -7.077 1.00 0.00 C ATOM 16 CD GLU A 2 10.807 8.095 -7.870 1.00 0.00 C ATOM 17 OE1 GLU A 2 10.906 7.770 -9.041 1.00 0.00 O ATOM 18 OE2 GLU A 2 11.606 8.813 -7.292 1.00 0.00 O ATOM 0 H GLU A 2 8.269 4.905 -9.694 1.00 0.00 H new ATOM 0 HA GLU A 2 10.638 5.480 -8.248 1.00 0.00 H new ATOM 0 HB2 GLU A 2 8.646 7.008 -8.931 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.833 6.408 -7.499 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.970 8.400 -6.773 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.948 7.080 -6.166 1.00 0.00 H new HETATM 25 N CGU A 3 8.596 3.504 -6.714 1.00 0.00 N HETATM 26 CA CGU A 3 8.424 2.705 -5.467 1.00 0.00 C HETATM 27 C CGU A 3 9.773 2.109 -5.056 1.00 0.00 C HETATM 28 O CGU A 3 10.051 1.927 -3.888 1.00 0.00 O HETATM 29 CB CGU A 3 7.415 1.578 -5.720 1.00 0.00 C HETATM 30 CG CGU A 3 6.744 1.182 -4.401 1.00 0.00 C HETATM 31 CD1 CGU A 3 5.684 2.222 -4.031 1.00 0.00 C HETATM 32 CD2 CGU A 3 6.061 -0.178 -4.556 1.00 0.00 C HETATM 33 OE11 CGU A 3 5.709 3.296 -4.609 1.00 0.00 O HETATM 34 OE12 CGU A 3 4.862 1.926 -3.180 1.00 0.00 O HETATM 35 OE21 CGU A 3 5.477 -0.641 -3.590 1.00 0.00 O HETATM 36 OE22 CGU A 3 6.135 -0.735 -5.639 1.00 0.00 O HETATM 0 HG CGU A 3 7.503 1.129 -3.621 1.00 0.00 H new HETATM 0 HB3 CGU A 3 6.663 1.904 -6.438 1.00 0.00 H new HETATM 0 HB2 CGU A 3 7.920 0.716 -6.156 1.00 0.00 H new HETATM 0 HA CGU A 3 8.055 3.347 -4.667 1.00 0.00 H new HETATM 42 N CGU A 4 10.614 1.807 -6.008 1.00 0.00 N HETATM 43 CA CGU A 4 11.943 1.226 -5.670 1.00 0.00 C HETATM 44 C CGU A 4 12.776 2.263 -4.914 1.00 0.00 C HETATM 45 O CGU A 4 13.360 1.975 -3.888 1.00 0.00 O HETATM 46 CB CGU A 4 12.668 0.827 -6.957 1.00 0.00 C HETATM 47 CG CGU A 4 13.938 0.048 -6.610 1.00 0.00 C HETATM 48 CD1 CGU A 4 13.562 -1.316 -6.027 1.00 0.00 C HETATM 49 CD2 CGU A 4 14.769 -0.173 -7.875 1.00 0.00 C HETATM 50 OE11 CGU A 4 14.346 -1.845 -5.255 1.00 0.00 O HETATM 51 OE12 CGU A 4 12.497 -1.808 -6.361 1.00 0.00 O HETATM 52 OE21 CGU A 4 14.243 -0.749 -8.813 1.00 0.00 O HETATM 53 OE22 CGU A 4 15.918 0.239 -7.885 1.00 0.00 O HETATM 0 HG CGU A 4 14.515 0.618 -5.882 1.00 0.00 H new HETATM 0 HB3 CGU A 4 12.014 0.217 -7.581 1.00 0.00 H new HETATM 0 HB2 CGU A 4 12.921 1.716 -7.534 1.00 0.00 H new HETATM 0 HA CGU A 4 11.806 0.345 -5.043 1.00 0.00 H new ATOM 59 N LEU A 5 12.835 3.469 -5.410 1.00 0.00 N ATOM 60 CA LEU A 5 13.628 4.520 -4.719 1.00 0.00 C ATOM 61 C LEU A 5 13.013 4.798 -3.344 1.00 0.00 C ATOM 62 O LEU A 5 13.689 5.219 -2.427 1.00 0.00 O ATOM 63 CB LEU A 5 13.609 5.799 -5.561 1.00 0.00 C ATOM 64 CG LEU A 5 14.630 5.693 -6.703 1.00 0.00 C ATOM 65 CD1 LEU A 5 16.059 5.747 -6.144 1.00 0.00 C ATOM 66 CD2 LEU A 5 14.422 4.372 -7.452 1.00 0.00 C ATOM 0 H LEU A 5 12.367 3.770 -6.265 1.00 0.00 H new ATOM 0 HA LEU A 5 14.657 4.183 -4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.611 5.961 -5.969 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.841 6.660 -4.934 1.00 0.00 H new ATOM 0 HG LEU A 5 14.486 6.530 -7.387 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.773 5.671 -6.964 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.209 6.690 -5.619 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.211 4.918 -5.452 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.146 4.296 -8.263 1.00 0.00 H new ATOM 0 HD22 LEU A 5 14.559 3.538 -6.764 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.413 4.342 -7.863 1.00 0.00 H new ATOM 78 N GLN A 6 11.738 4.564 -3.195 1.00 0.00 N ATOM 79 CA GLN A 6 11.086 4.814 -1.878 1.00 0.00 C ATOM 80 C GLN A 6 11.416 3.664 -0.923 1.00 0.00 C ATOM 81 O GLN A 6 12.043 3.857 0.100 1.00 0.00 O ATOM 82 CB GLN A 6 9.570 4.904 -2.064 1.00 0.00 C ATOM 83 CG GLN A 6 8.915 5.293 -0.738 1.00 0.00 C ATOM 84 CD GLN A 6 7.464 5.707 -0.988 1.00 0.00 C ATOM 85 OE1 GLN A 6 7.200 6.603 -1.766 1.00 0.00 O ATOM 86 NE2 GLN A 6 6.504 5.089 -0.356 1.00 0.00 N ATOM 0 H GLN A 6 11.121 4.211 -3.926 1.00 0.00 H new ATOM 0 HA GLN A 6 11.454 5.752 -1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.330 5.641 -2.830 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.178 3.947 -2.408 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.950 4.454 -0.043 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.464 6.113 -0.276 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.725 4.337 0.297 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.533 5.358 -0.515 1.00 0.00 H new HETATM 95 N CGU A 7 11.008 2.469 -1.250 1.00 0.00 N HETATM 96 CA CGU A 7 11.311 1.315 -0.360 1.00 0.00 C HETATM 97 C CGU A 7 12.827 1.149 -0.264 1.00 0.00 C HETATM 98 O CGU A 7 13.343 0.573 0.671 1.00 0.00 O HETATM 99 CB CGU A 7 10.698 0.039 -0.940 1.00 0.00 C HETATM 100 CG CGU A 7 9.179 0.196 -1.032 1.00 0.00 C HETATM 101 CD1 CGU A 7 8.590 0.326 0.373 1.00 0.00 C HETATM 102 CD2 CGU A 7 8.577 -1.039 -1.707 1.00 0.00 C HETATM 103 OE11 CGU A 7 8.314 -0.699 0.975 1.00 0.00 O HETATM 104 OE12 CGU A 7 8.424 1.448 0.823 1.00 0.00 O HETATM 105 OE21 CGU A 7 9.167 -2.099 -1.590 1.00 0.00 O HETATM 106 OE22 CGU A 7 7.536 -0.902 -2.327 1.00 0.00 O HETATM 0 HG CGU A 7 8.947 1.088 -1.614 1.00 0.00 H new HETATM 0 HB3 CGU A 7 11.114 -0.160 -1.928 1.00 0.00 H new HETATM 0 HB2 CGU A 7 10.948 -0.815 -0.311 1.00 0.00 H new HETATM 0 HA CGU A 7 10.891 1.496 0.629 1.00 0.00 H new ATOM 112 N ASN A 8 13.542 1.654 -1.232 1.00 0.00 N ATOM 113 CA ASN A 8 15.026 1.532 -1.207 1.00 0.00 C ATOM 114 C ASN A 8 15.555 2.013 0.146 1.00 0.00 C ATOM 115 O ASN A 8 16.270 1.309 0.826 1.00 0.00 O ATOM 116 CB ASN A 8 15.623 2.392 -2.332 1.00 0.00 C ATOM 117 CG ASN A 8 17.040 2.845 -1.954 1.00 0.00 C ATOM 118 OD1 ASN A 8 17.733 2.138 -1.103 1.00 0.00 O flip ATOM 119 ND2 ASN A 8 17.516 3.852 -2.439 1.00 0.00 N flip ATOM 0 H ASN A 8 13.161 2.146 -2.040 1.00 0.00 H new ATOM 0 HA ASN A 8 15.312 0.491 -1.354 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.651 1.822 -3.261 1.00 0.00 H new ATOM 0 HB3 ASN A 8 14.990 3.261 -2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 8 16.974 4.403 -3.104 1.00 0.00 H new ATOM 0 HD22 ASN A 8 18.458 4.146 -2.181 1.00 0.00 H new ATOM 126 N GLN A 9 15.228 3.214 0.526 1.00 0.00 N ATOM 127 CA GLN A 9 15.735 3.753 1.820 1.00 0.00 C ATOM 128 C GLN A 9 15.586 2.716 2.935 1.00 0.00 C ATOM 129 O GLN A 9 16.505 2.472 3.686 1.00 0.00 O ATOM 130 CB GLN A 9 14.950 5.009 2.198 1.00 0.00 C ATOM 131 CG GLN A 9 15.652 5.711 3.367 1.00 0.00 C ATOM 132 CD GLN A 9 14.621 6.464 4.213 1.00 0.00 C ATOM 133 OE1 GLN A 9 14.035 7.428 3.763 1.00 0.00 O ATOM 134 NE2 GLN A 9 14.375 6.059 5.430 1.00 0.00 N ATOM 0 H GLN A 9 14.630 3.849 -0.003 1.00 0.00 H new ATOM 0 HA GLN A 9 16.791 3.995 1.700 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.882 5.681 1.343 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.930 4.744 2.477 1.00 0.00 H new ATOM 0 HG2 GLN A 9 16.176 4.979 3.982 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.403 6.405 2.989 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.867 5.249 5.807 1.00 0.00 H new ATOM 0 HE22 GLN A 9 13.690 6.552 6.003 1.00 0.00 H new HETATM 143 N CGU A 10 14.436 2.121 3.072 1.00 0.00 N HETATM 144 CA CGU A 10 14.249 1.123 4.166 1.00 0.00 C HETATM 145 C CGU A 10 14.647 -0.274 3.678 1.00 0.00 C HETATM 146 O CGU A 10 14.897 -1.165 4.466 1.00 0.00 O HETATM 147 CB CGU A 10 12.777 1.121 4.602 1.00 0.00 C HETATM 148 CG CGU A 10 12.683 0.898 6.115 1.00 0.00 C HETATM 149 CD1 CGU A 10 13.021 2.198 6.850 1.00 0.00 C HETATM 150 CD2 CGU A 10 11.259 0.480 6.487 1.00 0.00 C HETATM 151 OE11 CGU A 10 12.717 2.285 8.027 1.00 0.00 O HETATM 152 OE12 CGU A 10 13.578 3.082 6.221 1.00 0.00 O HETATM 153 OE21 CGU A 10 10.692 1.102 7.371 1.00 0.00 O HETATM 154 OE22 CGU A 10 10.759 -0.453 5.882 1.00 0.00 O HETATM 0 HG CGU A 10 13.386 0.116 6.402 1.00 0.00 H new HETATM 0 HB3 CGU A 10 12.308 2.068 4.335 1.00 0.00 H new HETATM 0 HB2 CGU A 10 12.233 0.337 4.075 1.00 0.00 H new HETATM 0 HA CGU A 10 14.881 1.392 5.012 1.00 0.00 H new ATOM 160 N LEU A 11 14.694 -0.480 2.392 1.00 0.00 N ATOM 161 CA LEU A 11 15.062 -1.828 1.870 1.00 0.00 C ATOM 162 C LEU A 11 16.587 -1.975 1.784 1.00 0.00 C ATOM 163 O LEU A 11 17.110 -3.070 1.832 1.00 0.00 O ATOM 164 CB LEU A 11 14.451 -2.020 0.479 1.00 0.00 C ATOM 165 CG LEU A 11 14.625 -3.475 0.030 1.00 0.00 C ATOM 166 CD1 LEU A 11 13.794 -4.407 0.922 1.00 0.00 C ATOM 167 CD2 LEU A 11 14.162 -3.611 -1.424 1.00 0.00 C ATOM 0 H LEU A 11 14.494 0.223 1.681 1.00 0.00 H new ATOM 0 HA LEU A 11 14.676 -2.585 2.552 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.393 -1.760 0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.931 -1.350 -0.234 1.00 0.00 H new ATOM 0 HG LEU A 11 15.676 -3.753 0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 11 13.926 -5.438 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.124 -4.311 1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.741 -4.135 0.851 1.00 0.00 H new ATOM 0 HD21 LEU A 11 14.283 -4.644 -1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.112 -3.328 -1.500 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.761 -2.958 -2.059 1.00 0.00 H new ATOM 179 N ILE A 12 17.308 -0.893 1.650 1.00 0.00 N ATOM 180 CA ILE A 12 18.788 -1.002 1.553 1.00 0.00 C ATOM 181 C ILE A 12 19.378 -1.302 2.929 1.00 0.00 C ATOM 182 O ILE A 12 20.092 -2.269 3.115 1.00 0.00 O ATOM 183 CB ILE A 12 19.345 0.322 1.037 1.00 0.00 C ATOM 184 CG1 ILE A 12 20.866 0.259 1.001 1.00 0.00 C ATOM 185 CG2 ILE A 12 18.912 1.469 1.958 1.00 0.00 C ATOM 186 CD1 ILE A 12 21.383 1.508 0.300 1.00 0.00 C ATOM 0 H ILE A 12 16.936 0.056 1.604 1.00 0.00 H new ATOM 0 HA ILE A 12 19.053 -1.810 0.871 1.00 0.00 H new ATOM 0 HB ILE A 12 18.959 0.498 0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 12 21.267 0.199 2.013 1.00 0.00 H new ATOM 0 HG13 ILE A 12 21.196 -0.636 0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 12 19.314 2.410 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.824 1.524 1.983 1.00 0.00 H new ATOM 0 HG23 ILE A 12 19.290 1.290 2.965 1.00 0.00 H new ATOM 0 HD11 ILE A 12 22.472 1.481 0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 12 20.988 1.546 -0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 12 21.060 2.393 0.848 1.00 0.00 H new ATOM 198 N ARG A 13 19.091 -0.478 3.894 1.00 0.00 N ATOM 199 CA ARG A 13 19.637 -0.703 5.259 1.00 0.00 C ATOM 200 C ARG A 13 19.101 -2.028 5.813 1.00 0.00 C ATOM 201 O ARG A 13 19.853 -2.879 6.245 1.00 0.00 O ATOM 202 CB ARG A 13 19.213 0.458 6.167 1.00 0.00 C ATOM 203 CG ARG A 13 18.046 1.211 5.520 1.00 0.00 C ATOM 204 CD ARG A 13 17.379 2.111 6.560 1.00 0.00 C ATOM 205 NE ARG A 13 18.421 2.705 7.447 1.00 0.00 N ATOM 206 CZ ARG A 13 18.618 2.220 8.643 1.00 0.00 C ATOM 207 NH1 ARG A 13 17.647 2.217 9.515 1.00 0.00 N ATOM 208 NH2 ARG A 13 19.788 1.738 8.968 1.00 0.00 N ATOM 0 H ARG A 13 18.498 0.346 3.796 1.00 0.00 H new ATOM 0 HA ARG A 13 20.725 -0.751 5.220 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.918 0.080 7.146 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.053 1.134 6.327 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.405 1.809 4.683 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.321 0.503 5.118 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.815 2.901 6.064 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.668 1.535 7.152 1.00 0.00 H new ATOM 0 HE ARG A 13 18.981 3.492 7.118 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.733 2.594 9.262 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.802 1.838 10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.548 1.741 8.287 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.942 1.359 9.902 1.00 0.00 H new HETATM 222 N CGU A 14 17.808 -2.211 5.807 1.00 0.00 N HETATM 223 CA CGU A 14 17.237 -3.483 6.336 1.00 0.00 C HETATM 224 C CGU A 14 17.951 -4.673 5.689 1.00 0.00 C HETATM 225 O CGU A 14 18.453 -5.549 6.363 1.00 0.00 O HETATM 226 CB CGU A 14 15.743 -3.550 6.010 1.00 0.00 C HETATM 227 CG CGU A 14 14.985 -2.519 6.848 1.00 0.00 C HETATM 228 CD1 CGU A 14 13.524 -2.467 6.399 1.00 0.00 C HETATM 229 CD2 CGU A 14 15.030 -2.921 8.324 1.00 0.00 C HETATM 230 OE11 CGU A 14 13.253 -2.876 5.281 1.00 0.00 O HETATM 231 OE12 CGU A 14 12.699 -2.021 7.180 1.00 0.00 O HETATM 232 OE21 CGU A 14 14.187 -3.704 8.731 1.00 0.00 O HETATM 233 OE22 CGU A 14 15.906 -2.439 9.023 1.00 0.00 O HETATM 0 HN2 CGU A 14 17.446 -1.315 6.133 1.00 0.00 H new HETATM 0 HG CGU A 14 15.451 -1.542 6.715 1.00 0.00 H new HETATM 0 HB3 CGU A 14 15.584 -3.358 4.949 1.00 0.00 H new HETATM 0 HB2 CGU A 14 15.361 -4.550 6.214 1.00 0.00 H new HETATM 0 HA CGU A 14 17.375 -3.518 7.417 1.00 0.00 H new ATOM 239 N LYS A 15 17.996 -4.711 4.385 1.00 0.00 N ATOM 240 CA LYS A 15 18.673 -5.845 3.696 1.00 0.00 C ATOM 241 C LYS A 15 20.167 -5.832 4.029 1.00 0.00 C ATOM 242 O LYS A 15 20.744 -6.845 4.373 1.00 0.00 O ATOM 243 CB LYS A 15 18.484 -5.708 2.184 1.00 0.00 C ATOM 244 CG LYS A 15 18.749 -7.056 1.509 1.00 0.00 C ATOM 245 CD LYS A 15 18.858 -6.858 -0.006 1.00 0.00 C ATOM 246 CE LYS A 15 18.700 -8.207 -0.712 1.00 0.00 C ATOM 247 NZ LYS A 15 17.260 -8.590 -0.733 1.00 0.00 N ATOM 0 H LYS A 15 17.593 -4.006 3.768 1.00 0.00 H new ATOM 0 HA LYS A 15 18.237 -6.786 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 15 17.471 -5.372 1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 15 19.163 -4.953 1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.669 -7.494 1.896 1.00 0.00 H new ATOM 0 HG3 LYS A 15 17.943 -7.754 1.738 1.00 0.00 H new ATOM 0 HD2 LYS A 15 18.090 -6.165 -0.349 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.822 -6.415 -0.257 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.086 -8.145 -1.730 1.00 0.00 H new ATOM 0 HE3 LYS A 15 19.283 -8.970 -0.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 17.112 -9.347 -1.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 16.977 -8.927 0.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 16.685 -7.763 -0.992 1.00 0.00 H new ATOM 261 N SER A 16 20.798 -4.695 3.930 1.00 0.00 N ATOM 262 CA SER A 16 22.254 -4.622 4.239 1.00 0.00 C ATOM 263 C SER A 16 22.528 -5.309 5.579 1.00 0.00 C ATOM 264 O SER A 16 23.330 -6.216 5.670 1.00 0.00 O ATOM 265 CB SER A 16 22.685 -3.157 4.321 1.00 0.00 C ATOM 266 OG SER A 16 22.503 -2.543 3.052 1.00 0.00 O ATOM 0 H SER A 16 20.369 -3.813 3.649 1.00 0.00 H new ATOM 0 HA SER A 16 22.817 -5.124 3.452 1.00 0.00 H new ATOM 0 HB2 SER A 16 22.099 -2.635 5.078 1.00 0.00 H new ATOM 0 HB3 SER A 16 23.730 -3.090 4.624 1.00 0.00 H new ATOM 0 HG SER A 16 21.641 -2.077 3.035 1.00 0.00 H new ATOM 272 N ASN A 17 21.867 -4.882 6.621 1.00 0.00 N ATOM 273 CA ASN A 17 22.089 -5.510 7.953 1.00 0.00 C ATOM 274 C ASN A 17 21.997 -7.032 7.823 1.00 0.00 C ATOM 275 O ASN A 17 21.238 -7.545 7.025 1.00 0.00 O ATOM 276 CB ASN A 17 21.024 -5.018 8.934 1.00 0.00 C ATOM 277 CG ASN A 17 20.931 -3.493 8.863 1.00 0.00 C ATOM 278 OD1 ASN A 17 21.800 -2.844 8.315 1.00 0.00 O ATOM 279 ND2 ASN A 17 19.905 -2.888 9.398 1.00 0.00 N ATOM 0 H ASN A 17 21.183 -4.125 6.606 1.00 0.00 H new ATOM 0 HA ASN A 17 23.077 -5.236 8.322 1.00 0.00 H new ATOM 0 HB2 ASN A 17 20.059 -5.463 8.693 1.00 0.00 H new ATOM 0 HB3 ASN A 17 21.275 -5.331 9.947 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.833 -1.871 9.356 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.175 -3.432 9.858 1.00 0.00 H new HETATM 286 N NH2 A 18 22.747 -7.783 8.582 1.00 0.00 N TER 289 NH2 A 18