USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 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+ 179:sc= 0 (180deg=-0.00112) USER MOD Single : A 6 GLN : amide:sc= -1.6! K(o=-1.6!,f=-0.0057) USER MOD Single : A 8 ASN : amide:sc= -4.35! C(o=-4.4!,f=-2.6!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 88:sc= 1.22 USER MOD Single : A 17 ASN : amide:sc= -5.33! K(o=-5.3!,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.743 2.842 -11.708 1.00 0.00 N ATOM 2 CA GLY A 1 9.756 2.299 -10.321 1.00 0.00 C ATOM 3 C GLY A 1 9.866 3.455 -9.323 1.00 0.00 C ATOM 4 O GLY A 1 10.663 3.421 -8.406 1.00 0.00 O ATOM 0 H1 GLY A 1 9.685 2.057 -12.388 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.920 3.466 -11.829 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.615 3.383 -11.877 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.847 1.728 -10.134 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.594 1.614 -10.195 1.00 0.00 H new ATOM 10 N GLU A 2 9.073 4.476 -9.494 1.00 0.00 N ATOM 11 CA GLU A 2 9.134 5.632 -8.555 1.00 0.00 C ATOM 12 C GLU A 2 8.940 5.136 -7.120 1.00 0.00 C ATOM 13 O GLU A 2 9.370 5.764 -6.175 1.00 0.00 O ATOM 14 CB GLU A 2 8.028 6.634 -8.902 1.00 0.00 C ATOM 15 CG GLU A 2 6.687 5.902 -9.039 1.00 0.00 C ATOM 16 CD GLU A 2 6.574 5.293 -10.437 1.00 0.00 C ATOM 17 OE1 GLU A 2 6.668 6.040 -11.397 1.00 0.00 O ATOM 18 OE2 GLU A 2 6.393 4.089 -10.525 1.00 0.00 O ATOM 0 H GLU A 2 8.386 4.560 -10.243 1.00 0.00 H new ATOM 0 HA GLU A 2 10.105 6.119 -8.644 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.959 7.396 -8.126 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.269 7.148 -9.833 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.610 5.120 -8.284 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.864 6.595 -8.866 1.00 0.00 H new HETATM 25 N CGU A 3 8.294 4.014 -6.951 1.00 0.00 N HETATM 26 CA CGU A 3 8.072 3.481 -5.577 1.00 0.00 C HETATM 27 C CGU A 3 9.258 2.603 -5.171 1.00 0.00 C HETATM 28 O CGU A 3 9.485 2.350 -4.004 1.00 0.00 O HETATM 29 CB CGU A 3 6.786 2.648 -5.557 1.00 0.00 C HETATM 30 CG CGU A 3 6.527 2.116 -4.136 1.00 0.00 C HETATM 31 CD1 CGU A 3 5.027 2.160 -3.830 1.00 0.00 C HETATM 32 CD2 CGU A 3 7.002 0.662 -4.026 1.00 0.00 C HETATM 33 OE11 CGU A 3 4.682 2.424 -2.691 1.00 0.00 O HETATM 34 OE12 CGU A 3 4.250 1.929 -4.742 1.00 0.00 O HETATM 35 OE21 CGU A 3 6.194 -0.178 -3.663 1.00 0.00 O HETATM 36 OE22 CGU A 3 8.163 0.415 -4.309 1.00 0.00 O HETATM 0 HG CGU A 3 7.072 2.740 -3.428 1.00 0.00 H new HETATM 0 HB3 CGU A 3 5.943 3.256 -5.886 1.00 0.00 H new HETATM 0 HB2 CGU A 3 6.871 1.816 -6.256 1.00 0.00 H new HETATM 0 HA CGU A 3 7.980 4.310 -4.875 1.00 0.00 H new HETATM 42 N CGU A 4 10.016 2.135 -6.124 1.00 0.00 N HETATM 43 CA CGU A 4 11.186 1.275 -5.789 1.00 0.00 C HETATM 44 C CGU A 4 12.223 2.098 -5.021 1.00 0.00 C HETATM 45 O CGU A 4 12.745 1.668 -4.011 1.00 0.00 O HETATM 46 CB CGU A 4 11.812 0.740 -7.080 1.00 0.00 C HETATM 47 CG CGU A 4 12.814 -0.365 -6.741 1.00 0.00 C HETATM 48 CD1 CGU A 4 12.064 -1.610 -6.265 1.00 0.00 C HETATM 49 CD2 CGU A 4 13.622 -0.724 -7.988 1.00 0.00 C HETATM 50 OE11 CGU A 4 11.596 -2.355 -7.110 1.00 0.00 O HETATM 51 OE12 CGU A 4 11.971 -1.799 -5.063 1.00 0.00 O HETATM 52 OE21 CGU A 4 13.240 -1.663 -8.669 1.00 0.00 O HETATM 53 OE22 CGU A 4 14.611 -0.056 -8.244 1.00 0.00 O HETATM 0 HG CGU A 4 13.482 -0.012 -5.955 1.00 0.00 H new HETATM 0 HB3 CGU A 4 11.036 0.352 -7.740 1.00 0.00 H new HETATM 0 HB2 CGU A 4 12.312 1.547 -7.616 1.00 0.00 H new HETATM 0 HA CGU A 4 10.857 0.439 -5.171 1.00 0.00 H new ATOM 59 N LEU A 5 12.525 3.277 -5.491 1.00 0.00 N ATOM 60 CA LEU A 5 13.529 4.125 -4.786 1.00 0.00 C ATOM 61 C LEU A 5 12.996 4.500 -3.402 1.00 0.00 C ATOM 62 O LEU A 5 13.748 4.821 -2.503 1.00 0.00 O ATOM 63 CB LEU A 5 13.787 5.398 -5.602 1.00 0.00 C ATOM 64 CG LEU A 5 12.481 6.195 -5.760 1.00 0.00 C ATOM 65 CD1 LEU A 5 12.453 7.356 -4.761 1.00 0.00 C ATOM 66 CD2 LEU A 5 12.391 6.758 -7.183 1.00 0.00 C ATOM 0 H LEU A 5 12.121 3.690 -6.332 1.00 0.00 H new ATOM 0 HA LEU A 5 14.462 3.572 -4.677 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.539 6.011 -5.106 1.00 0.00 H new ATOM 0 HB3 LEU A 5 14.184 5.137 -6.583 1.00 0.00 H new ATOM 0 HG LEU A 5 11.637 5.532 -5.570 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.525 7.915 -4.879 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.513 6.964 -3.746 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.301 8.016 -4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.465 7.322 -7.293 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.241 7.415 -7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.403 5.937 -7.900 1.00 0.00 H new ATOM 78 N GLN A 6 11.705 4.465 -3.220 1.00 0.00 N ATOM 79 CA GLN A 6 11.134 4.819 -1.891 1.00 0.00 C ATOM 80 C GLN A 6 11.444 3.701 -0.894 1.00 0.00 C ATOM 81 O GLN A 6 12.093 3.916 0.111 1.00 0.00 O ATOM 82 CB GLN A 6 9.619 4.993 -2.012 1.00 0.00 C ATOM 83 CG GLN A 6 9.314 6.230 -2.859 1.00 0.00 C ATOM 84 CD GLN A 6 7.805 6.482 -2.875 1.00 0.00 C ATOM 85 OE1 GLN A 6 7.318 7.272 -3.658 1.00 0.00 O ATOM 86 NE2 GLN A 6 7.040 5.838 -2.036 1.00 0.00 N ATOM 0 H GLN A 6 11.022 4.207 -3.933 1.00 0.00 H new ATOM 0 HA GLN A 6 11.575 5.752 -1.542 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.176 4.108 -2.469 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.174 5.098 -1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.834 7.098 -2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.680 6.086 -3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.450 5.174 -1.378 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.033 5.998 -2.038 1.00 0.00 H new HETATM 95 N CGU A 7 10.991 2.507 -1.164 1.00 0.00 N HETATM 96 CA CGU A 7 11.269 1.380 -0.229 1.00 0.00 C HETATM 97 C CGU A 7 12.780 1.169 -0.135 1.00 0.00 C HETATM 98 O CGU A 7 13.295 0.744 0.880 1.00 0.00 O HETATM 99 CB CGU A 7 10.612 0.101 -0.749 1.00 0.00 C HETATM 100 CG CGU A 7 9.093 0.210 -0.607 1.00 0.00 C HETATM 101 CD1 CGU A 7 8.699 0.019 0.859 1.00 0.00 C HETATM 102 CD2 CGU A 7 8.418 -0.879 -1.443 1.00 0.00 C HETATM 103 OE11 CGU A 7 8.074 0.914 1.405 1.00 0.00 O HETATM 104 OE12 CGU A 7 9.027 -1.019 1.409 1.00 0.00 O HETATM 105 OE21 CGU A 7 8.938 -1.193 -2.500 1.00 0.00 O HETATM 106 OE22 CGU A 7 7.393 -1.379 -1.011 1.00 0.00 O HETATM 0 HG CGU A 7 8.774 1.193 -0.952 1.00 0.00 H new HETATM 0 HB3 CGU A 7 10.879 -0.058 -1.794 1.00 0.00 H new HETATM 0 HB2 CGU A 7 10.979 -0.761 -0.191 1.00 0.00 H new HETATM 0 HA CGU A 7 10.865 1.617 0.755 1.00 0.00 H new ATOM 112 N ASN A 8 13.493 1.462 -1.190 1.00 0.00 N ATOM 113 CA ASN A 8 14.972 1.278 -1.166 1.00 0.00 C ATOM 114 C ASN A 8 15.532 1.818 0.151 1.00 0.00 C ATOM 115 O ASN A 8 16.268 1.145 0.842 1.00 0.00 O ATOM 116 CB ASN A 8 15.603 2.035 -2.345 1.00 0.00 C ATOM 117 CG ASN A 8 17.048 2.421 -2.007 1.00 0.00 C ATOM 118 OD1 ASN A 8 17.588 3.354 -2.569 1.00 0.00 O ATOM 119 ND2 ASN A 8 17.697 1.738 -1.105 1.00 0.00 N ATOM 0 H ASN A 8 13.115 1.821 -2.067 1.00 0.00 H new ATOM 0 HA ASN A 8 15.208 0.217 -1.251 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.584 1.413 -3.240 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.021 2.930 -2.567 1.00 0.00 H new ATOM 0 HD21 ASN A 8 18.658 1.987 -0.871 1.00 0.00 H new ATOM 0 HD22 ASN A 8 17.243 0.955 -0.634 1.00 0.00 H new ATOM 126 N GLN A 9 15.204 3.032 0.496 1.00 0.00 N ATOM 127 CA GLN A 9 15.738 3.611 1.760 1.00 0.00 C ATOM 128 C GLN A 9 15.609 2.598 2.899 1.00 0.00 C ATOM 129 O GLN A 9 16.538 2.375 3.645 1.00 0.00 O ATOM 130 CB GLN A 9 14.959 4.875 2.123 1.00 0.00 C ATOM 131 CG GLN A 9 15.681 5.601 3.265 1.00 0.00 C ATOM 132 CD GLN A 9 14.656 6.287 4.175 1.00 0.00 C ATOM 133 OE1 GLN A 9 14.555 5.969 5.343 1.00 0.00 O ATOM 134 NE2 GLN A 9 13.889 7.221 3.684 1.00 0.00 N ATOM 0 H GLN A 9 14.591 3.646 -0.041 1.00 0.00 H new ATOM 0 HA GLN A 9 16.789 3.858 1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.878 5.529 1.254 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.944 4.617 2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 9 16.275 4.891 3.841 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.372 6.340 2.859 1.00 0.00 H new ATOM 0 HE21 GLN A 9 13.974 7.488 2.703 1.00 0.00 H new ATOM 0 HE22 GLN A 9 13.204 7.685 4.281 1.00 0.00 H new HETATM 143 N CGU A 10 14.466 1.992 3.050 1.00 0.00 N HETATM 144 CA CGU A 10 14.293 1.007 4.155 1.00 0.00 C HETATM 145 C CGU A 10 14.700 -0.388 3.674 1.00 0.00 C HETATM 146 O CGU A 10 14.902 -1.289 4.462 1.00 0.00 O HETATM 147 CB CGU A 10 12.824 0.995 4.600 1.00 0.00 C HETATM 148 CG CGU A 10 12.741 0.684 6.098 1.00 0.00 C HETATM 149 CD1 CGU A 10 13.114 1.929 6.905 1.00 0.00 C HETATM 150 CD2 CGU A 10 11.312 0.274 6.461 1.00 0.00 C HETATM 151 OE11 CGU A 10 13.539 2.899 6.298 1.00 0.00 O HETATM 152 OE12 CGU A 10 12.968 1.891 8.115 1.00 0.00 O HETATM 153 OE21 CGU A 10 10.823 0.740 7.477 1.00 0.00 O HETATM 154 OE22 CGU A 10 10.730 -0.497 5.716 1.00 0.00 O HETATM 0 HG CGU A 10 13.430 -0.128 6.329 1.00 0.00 H new HETATM 0 HB3 CGU A 10 12.363 1.961 4.393 1.00 0.00 H new HETATM 0 HB2 CGU A 10 12.268 0.249 4.032 1.00 0.00 H new HETATM 0 HA CGU A 10 14.925 1.291 4.997 1.00 0.00 H new ATOM 160 N LEU A 11 14.815 -0.580 2.387 1.00 0.00 N ATOM 161 CA LEU A 11 15.201 -1.925 1.869 1.00 0.00 C ATOM 162 C LEU A 11 16.728 -2.072 1.873 1.00 0.00 C ATOM 163 O LEU A 11 17.253 -3.152 2.058 1.00 0.00 O ATOM 164 CB LEU A 11 14.668 -2.094 0.437 1.00 0.00 C ATOM 165 CG LEU A 11 14.262 -3.554 0.182 1.00 0.00 C ATOM 166 CD1 LEU A 11 15.445 -4.481 0.480 1.00 0.00 C ATOM 167 CD2 LEU A 11 13.068 -3.935 1.072 1.00 0.00 C ATOM 0 H LEU A 11 14.659 0.133 1.674 1.00 0.00 H new ATOM 0 HA LEU A 11 14.770 -2.693 2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.810 -1.440 0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 11 15.432 -1.792 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 11 13.973 -3.662 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.152 -5.515 0.298 1.00 0.00 H new ATOM 0 HD12 LEU A 11 16.283 -4.222 -0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.743 -4.367 1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.789 -4.972 0.883 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.344 -3.819 2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.223 -3.285 0.845 1.00 0.00 H new ATOM 179 N ILE A 12 17.451 -1.004 1.660 1.00 0.00 N ATOM 180 CA ILE A 12 18.934 -1.104 1.641 1.00 0.00 C ATOM 181 C ILE A 12 19.459 -1.365 3.052 1.00 0.00 C ATOM 182 O ILE A 12 20.138 -2.341 3.303 1.00 0.00 O ATOM 183 CB ILE A 12 19.507 0.208 1.115 1.00 0.00 C ATOM 184 CG1 ILE A 12 21.029 0.158 1.169 1.00 0.00 C ATOM 185 CG2 ILE A 12 19.009 1.380 1.970 1.00 0.00 C ATOM 186 CD1 ILE A 12 21.582 1.325 0.360 1.00 0.00 C ATOM 0 H ILE A 12 17.076 -0.069 1.499 1.00 0.00 H new ATOM 0 HA ILE A 12 19.237 -1.929 0.996 1.00 0.00 H new ATOM 0 HB ILE A 12 19.179 0.350 0.085 1.00 0.00 H new ATOM 0 HG12 ILE A 12 21.373 0.217 2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 12 21.391 -0.788 0.765 1.00 0.00 H new ATOM 0 HG21 ILE A 12 19.424 2.312 1.586 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.921 1.423 1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 12 19.328 1.239 3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 12 22.671 1.304 0.389 1.00 0.00 H new ATOM 0 HD12 ILE A 12 21.244 1.244 -0.673 1.00 0.00 H new ATOM 0 HD13 ILE A 12 21.226 2.263 0.785 1.00 0.00 H new ATOM 198 N ARG A 13 19.155 -0.497 3.973 1.00 0.00 N ATOM 199 CA ARG A 13 19.639 -0.689 5.367 1.00 0.00 C ATOM 200 C ARG A 13 19.118 -2.024 5.911 1.00 0.00 C ATOM 201 O ARG A 13 19.878 -2.853 6.371 1.00 0.00 O ATOM 202 CB ARG A 13 19.137 0.468 6.240 1.00 0.00 C ATOM 203 CG ARG A 13 18.007 1.204 5.514 1.00 0.00 C ATOM 204 CD ARG A 13 17.271 2.107 6.503 1.00 0.00 C ATOM 205 NE ARG A 13 18.263 2.814 7.365 1.00 0.00 N ATOM 206 CZ ARG A 13 18.114 2.827 8.663 1.00 0.00 C ATOM 207 NH1 ARG A 13 18.227 1.720 9.344 1.00 0.00 N ATOM 208 NH2 ARG A 13 17.852 3.948 9.279 1.00 0.00 N ATOM 0 H ARG A 13 18.591 0.339 3.821 1.00 0.00 H new ATOM 0 HA ARG A 13 20.729 -0.703 5.381 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.781 0.087 7.197 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.954 1.156 6.455 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.412 1.798 4.695 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.314 0.486 5.075 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.659 2.831 5.965 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.595 1.514 7.119 1.00 0.00 H new ATOM 0 HE ARG A 13 19.060 3.288 6.940 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.432 0.844 8.863 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.111 1.730 10.357 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.764 4.814 8.747 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.736 3.958 10.292 1.00 0.00 H new HETATM 222 N CGU A 14 17.832 -2.241 5.860 1.00 0.00 N HETATM 223 CA CGU A 14 17.279 -3.527 6.375 1.00 0.00 C HETATM 224 C CGU A 14 18.086 -4.693 5.801 1.00 0.00 C HETATM 225 O CGU A 14 18.467 -5.606 6.506 1.00 0.00 O HETATM 226 CB CGU A 14 15.816 -3.667 5.949 1.00 0.00 C HETATM 227 CG CGU A 14 14.947 -2.708 6.767 1.00 0.00 C HETATM 228 CD1 CGU A 14 13.522 -2.708 6.209 1.00 0.00 C HETATM 229 CD2 CGU A 14 14.902 -3.168 8.225 1.00 0.00 C HETATM 230 OE11 CGU A 14 13.345 -3.160 5.089 1.00 0.00 O HETATM 231 OE12 CGU A 14 12.633 -2.257 6.912 1.00 0.00 O HETATM 232 OE21 CGU A 14 15.299 -2.396 9.082 1.00 0.00 O HETATM 233 OE22 CGU A 14 14.470 -4.285 8.460 1.00 0.00 O HETATM 0 HN2 CGU A 14 17.412 -1.356 6.143 1.00 0.00 H new HETATM 0 HG CGU A 14 15.372 -1.706 6.708 1.00 0.00 H new HETATM 0 HB3 CGU A 14 15.714 -3.449 4.886 1.00 0.00 H new HETATM 0 HB2 CGU A 14 15.481 -4.693 6.097 1.00 0.00 H new HETATM 0 HA CGU A 14 17.342 -3.536 7.463 1.00 0.00 H new ATOM 239 N LYS A 15 18.352 -4.669 4.522 1.00 0.00 N ATOM 240 CA LYS A 15 19.135 -5.774 3.902 1.00 0.00 C ATOM 241 C LYS A 15 20.582 -5.710 4.393 1.00 0.00 C ATOM 242 O LYS A 15 21.101 -6.656 4.953 1.00 0.00 O ATOM 243 CB LYS A 15 19.103 -5.627 2.377 1.00 0.00 C ATOM 244 CG LYS A 15 19.891 -6.774 1.722 1.00 0.00 C ATOM 245 CD LYS A 15 21.272 -6.276 1.283 1.00 0.00 C ATOM 246 CE LYS A 15 22.033 -7.413 0.599 1.00 0.00 C ATOM 247 NZ LYS A 15 23.261 -6.873 -0.048 1.00 0.00 N ATOM 0 H LYS A 15 18.060 -3.931 3.881 1.00 0.00 H new ATOM 0 HA LYS A 15 18.699 -6.733 4.183 1.00 0.00 H new ATOM 0 HB2 LYS A 15 18.072 -5.635 2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 15 19.532 -4.668 2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.000 -7.600 2.425 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.343 -7.158 0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 15 21.166 -5.433 0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.832 -5.918 2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.300 -8.177 1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.398 -7.893 -0.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 23.778 -7.647 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.995 -6.160 -0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.869 -6.435 0.673 1.00 0.00 H new ATOM 261 N SER A 16 21.240 -4.601 4.187 1.00 0.00 N ATOM 262 CA SER A 16 22.654 -4.478 4.643 1.00 0.00 C ATOM 263 C SER A 16 22.757 -4.902 6.109 1.00 0.00 C ATOM 264 O SER A 16 23.745 -5.469 6.532 1.00 0.00 O ATOM 265 CB SER A 16 23.109 -3.025 4.499 1.00 0.00 C ATOM 266 OG SER A 16 22.823 -2.572 3.182 1.00 0.00 O ATOM 0 H SER A 16 20.860 -3.776 3.723 1.00 0.00 H new ATOM 0 HA SER A 16 23.290 -5.121 4.035 1.00 0.00 H new ATOM 0 HB2 SER A 16 22.599 -2.398 5.230 1.00 0.00 H new ATOM 0 HB3 SER A 16 24.177 -2.945 4.700 1.00 0.00 H new ATOM 0 HG SER A 16 21.915 -2.204 3.153 1.00 0.00 H new ATOM 272 N ASN A 17 21.745 -4.635 6.887 1.00 0.00 N ATOM 273 CA ASN A 17 21.787 -5.025 8.325 1.00 0.00 C ATOM 274 C ASN A 17 20.403 -4.829 8.948 1.00 0.00 C ATOM 275 O ASN A 17 19.670 -3.936 8.571 1.00 0.00 O ATOM 276 CB ASN A 17 22.806 -4.151 9.059 1.00 0.00 C ATOM 277 CG ASN A 17 22.396 -2.683 8.948 1.00 0.00 C ATOM 278 OD1 ASN A 17 22.379 -1.967 9.931 1.00 0.00 O ATOM 279 ND2 ASN A 17 22.061 -2.198 7.783 1.00 0.00 N ATOM 0 H ASN A 17 20.891 -4.164 6.590 1.00 0.00 H new ATOM 0 HA ASN A 17 22.077 -6.072 8.410 1.00 0.00 H new ATOM 0 HB2 ASN A 17 22.864 -4.445 10.107 1.00 0.00 H new ATOM 0 HB3 ASN A 17 23.798 -4.295 8.632 1.00 0.00 H new ATOM 0 HD21 ASN A 17 21.785 -1.220 7.698 1.00 0.00 H new ATOM 0 HD22 ASN A 17 22.075 -2.797 6.958 1.00 0.00 H new HETATM 286 N NH2 A 18 20.011 -5.635 9.896 1.00 0.00 N TER 289 NH2 A 18