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+ -128:sc= 1.17 (180deg=-0.0596) USER MOD Single : A 6 GLN : amide:sc= 0.00316 X(o=0.0032,f=0) USER MOD Single : A 8 ASN : amide:sc= -2.36! C(o=-2.4!,f=-4.8!) USER MOD Single : A 9 GLN :FLIP amide:sc= -2.89! C(o=-3.8!,f=-2.9!) USER MOD Single : A 15 LYS NZ :NH3+ 160:sc= -0.607 (180deg=-1.23) USER MOD Single : A 16 SER OG : rot -47:sc= 0.327 USER MOD Single : A 17 ASN : amide:sc= -0.0121 K(o=-0.012,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.275 12.329 0.035 1.00 0.00 N ATOM 2 CA GLY A 1 0.653 12.293 1.464 1.00 0.00 C ATOM 3 C GLY A 1 0.303 10.961 2.030 1.00 0.00 C ATOM 4 O GLY A 1 -0.620 10.332 1.552 1.00 0.00 O ATOM 0 H1 GLY A 1 1.090 12.639 -0.532 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.018 11.379 -0.271 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.513 12.995 -0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.721 12.479 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.134 13.081 2.010 1.00 0.00 H new ATOM 10 N GLU A 2 1.034 10.545 3.035 1.00 0.00 N ATOM 11 CA GLU A 2 0.764 9.217 3.681 1.00 0.00 C ATOM 12 C GLU A 2 -0.638 9.200 4.300 1.00 0.00 C ATOM 13 O GLU A 2 -1.213 8.150 4.497 1.00 0.00 O ATOM 14 CB GLU A 2 1.819 8.962 4.775 1.00 0.00 C ATOM 15 CG GLU A 2 3.138 8.487 4.128 1.00 0.00 C ATOM 16 CD GLU A 2 3.065 6.973 3.840 1.00 0.00 C ATOM 17 OE1 GLU A 2 2.592 6.641 2.763 1.00 0.00 O ATOM 18 OE2 GLU A 2 3.486 6.233 4.715 1.00 0.00 O ATOM 0 H GLU A 2 1.810 11.069 3.439 1.00 0.00 H new ATOM 0 HA GLU A 2 0.820 8.434 2.925 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.991 9.874 5.347 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.455 8.210 5.476 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.317 9.034 3.202 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.976 8.700 4.791 1.00 0.00 H new HETATM 25 N CGU A 3 -1.121 10.384 4.573 1.00 0.00 N HETATM 26 CA CGU A 3 -2.462 10.612 5.178 1.00 0.00 C HETATM 27 C CGU A 3 -3.531 10.290 4.124 1.00 0.00 C HETATM 28 O CGU A 3 -4.564 9.726 4.426 1.00 0.00 O HETATM 29 CB CGU A 3 -2.588 12.095 5.614 1.00 0.00 C HETATM 30 CG CGU A 3 -1.275 12.686 6.245 1.00 0.00 C HETATM 31 CD1 CGU A 3 -1.710 13.802 7.214 1.00 0.00 C HETATM 32 CD2 CGU A 3 -0.273 13.051 5.121 1.00 0.00 C HETATM 33 OE11 CGU A 3 -1.838 14.918 6.736 1.00 0.00 O HETATM 34 OE12 CGU A 3 -1.893 13.479 8.377 1.00 0.00 O HETATM 35 OE21 CGU A 3 0.828 12.527 5.179 1.00 0.00 O HETATM 36 OE22 CGU A 3 -0.659 13.835 4.269 1.00 0.00 O HETATM 0 HG CGU A 3 -0.705 11.979 6.848 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -2.866 12.696 4.748 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -3.399 12.184 6.337 1.00 0.00 H new HETATM 0 HA CGU A 3 -2.595 9.974 6.051 1.00 0.00 H new HETATM 42 N CGU A 4 -3.221 10.675 2.913 1.00 0.00 N HETATM 43 CA CGU A 4 -4.140 10.445 1.755 1.00 0.00 C HETATM 44 C CGU A 4 -4.029 8.986 1.305 1.00 0.00 C HETATM 45 O CGU A 4 -5.010 8.360 0.956 1.00 0.00 O HETATM 46 CB CGU A 4 -3.741 11.381 0.588 1.00 0.00 C HETATM 47 CG CGU A 4 -3.523 12.851 1.078 1.00 0.00 C HETATM 48 CD1 CGU A 4 -3.081 13.690 -0.137 1.00 0.00 C HETATM 49 CD2 CGU A 4 -4.762 13.298 1.882 1.00 0.00 C HETATM 50 OE11 CGU A 4 -1.939 14.120 -0.119 1.00 0.00 O HETATM 51 OE12 CGU A 4 -3.910 13.856 -1.018 1.00 0.00 O HETATM 52 OE21 CGU A 4 -5.786 13.484 1.244 1.00 0.00 O HETATM 53 OE22 CGU A 4 -4.615 13.429 3.087 1.00 0.00 O HETATM 0 HG CGU A 4 -2.713 12.981 1.795 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -2.827 11.013 0.122 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -4.518 11.363 -0.176 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.167 10.657 2.053 1.00 0.00 H new ATOM 59 N LEU A 5 -2.813 8.501 1.343 1.00 0.00 N ATOM 60 CA LEU A 5 -2.501 7.098 0.940 1.00 0.00 C ATOM 61 C LEU A 5 -3.213 6.068 1.834 1.00 0.00 C ATOM 62 O LEU A 5 -3.239 4.893 1.525 1.00 0.00 O ATOM 63 CB LEU A 5 -0.964 6.929 1.005 1.00 0.00 C ATOM 64 CG LEU A 5 -0.306 7.653 -0.213 1.00 0.00 C ATOM 65 CD1 LEU A 5 1.201 7.862 0.047 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.469 6.804 -1.494 1.00 0.00 C ATOM 0 H LEU A 5 -2.000 9.038 1.646 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.865 6.915 -0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.581 7.344 1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.704 5.871 0.996 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.800 8.616 -0.344 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.651 8.367 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.335 8.471 0.941 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.683 6.895 0.192 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.006 7.321 -2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.013 5.836 -1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.529 6.655 -1.699 1.00 0.00 H new ATOM 78 N GLN A 6 -3.773 6.543 2.920 1.00 0.00 N ATOM 79 CA GLN A 6 -4.498 5.629 3.858 1.00 0.00 C ATOM 80 C GLN A 6 -5.775 5.092 3.190 1.00 0.00 C ATOM 81 O GLN A 6 -6.376 4.164 3.693 1.00 0.00 O ATOM 82 CB GLN A 6 -4.880 6.396 5.139 1.00 0.00 C ATOM 83 CG GLN A 6 -3.606 6.901 5.832 1.00 0.00 C ATOM 84 CD GLN A 6 -3.917 7.315 7.274 1.00 0.00 C ATOM 85 OE1 GLN A 6 -3.619 6.611 8.218 1.00 0.00 O ATOM 86 NE2 GLN A 6 -4.518 8.456 7.481 1.00 0.00 N ATOM 0 H GLN A 6 -3.759 7.524 3.198 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.845 4.794 4.111 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.530 7.236 4.893 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.440 5.746 5.812 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.846 6.120 5.826 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.196 7.749 5.283 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.770 9.050 6.691 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.735 8.753 8.432 1.00 0.00 H new HETATM 95 N CGU A 7 -6.145 5.694 2.082 1.00 0.00 N HETATM 96 CA CGU A 7 -7.370 5.270 1.331 1.00 0.00 C HETATM 97 C CGU A 7 -7.077 4.057 0.434 1.00 0.00 C HETATM 98 O CGU A 7 -7.956 3.259 0.165 1.00 0.00 O HETATM 99 CB CGU A 7 -7.868 6.497 0.493 1.00 0.00 C HETATM 100 CG CGU A 7 -7.169 6.644 -0.921 1.00 0.00 C HETATM 101 CD1 CGU A 7 -7.012 8.142 -1.260 1.00 0.00 C HETATM 102 CD2 CGU A 7 -7.919 5.769 -1.948 1.00 0.00 C HETATM 103 OE11 CGU A 7 -5.903 8.503 -1.623 1.00 0.00 O HETATM 104 OE12 CGU A 7 -8.004 8.845 -1.145 1.00 0.00 O HETATM 105 OE21 CGU A 7 -9.078 6.073 -2.179 1.00 0.00 O HETATM 106 OE22 CGU A 7 -7.297 4.847 -2.451 1.00 0.00 O HETATM 0 HG CGU A 7 -6.149 6.260 -0.931 1.00 0.00 H new HETATM 0 HB3 CGU A 7 -8.945 6.410 0.346 1.00 0.00 H new HETATM 0 HB2 CGU A 7 -7.697 7.408 1.067 1.00 0.00 H new HETATM 0 HA CGU A 7 -8.149 4.958 2.027 1.00 0.00 H new ATOM 112 N ASN A 8 -5.845 3.970 0.000 1.00 0.00 N ATOM 113 CA ASN A 8 -5.394 2.847 -0.882 1.00 0.00 C ATOM 114 C ASN A 8 -4.757 1.734 -0.037 1.00 0.00 C ATOM 115 O ASN A 8 -4.515 0.650 -0.528 1.00 0.00 O ATOM 116 CB ASN A 8 -4.380 3.420 -1.913 1.00 0.00 C ATOM 117 CG ASN A 8 -2.983 3.606 -1.304 1.00 0.00 C ATOM 118 OD1 ASN A 8 -2.554 4.710 -1.046 1.00 0.00 O ATOM 119 ND2 ASN A 8 -2.239 2.560 -1.058 1.00 0.00 N ATOM 0 H ASN A 8 -5.115 4.646 0.225 1.00 0.00 H new ATOM 0 HA ASN A 8 -6.242 2.411 -1.410 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.316 2.749 -2.769 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.744 4.378 -2.285 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.310 2.679 -0.654 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.587 1.625 -1.270 1.00 0.00 H new ATOM 126 N GLN A 9 -4.513 2.052 1.210 1.00 0.00 N ATOM 127 CA GLN A 9 -3.893 1.095 2.174 1.00 0.00 C ATOM 128 C GLN A 9 -4.634 -0.245 2.173 1.00 0.00 C ATOM 129 O GLN A 9 -4.029 -1.293 2.294 1.00 0.00 O ATOM 130 CB GLN A 9 -3.937 1.742 3.576 1.00 0.00 C ATOM 131 CG GLN A 9 -3.351 0.800 4.662 1.00 0.00 C ATOM 132 CD GLN A 9 -4.398 -0.224 5.135 1.00 0.00 C ATOM 133 OE1 GLN A 9 -3.988 -1.424 5.443 1.00 0.00 O flip ATOM 134 NE2 GLN A 9 -5.579 0.050 5.230 1.00 0.00 N flip ATOM 0 H GLN A 9 -4.726 2.966 1.610 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.863 0.890 1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.376 2.676 3.563 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.967 1.992 3.829 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.482 0.277 4.263 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.006 1.390 5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.906 0.986 4.991 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.242 -0.656 5.549 1.00 0.00 H new HETATM 143 N CGU A 10 -5.929 -0.147 2.029 1.00 0.00 N HETATM 144 CA CGU A 10 -6.796 -1.364 2.013 1.00 0.00 C HETATM 145 C CGU A 10 -6.443 -2.296 0.858 1.00 0.00 C HETATM 146 O CGU A 10 -6.409 -3.498 1.030 1.00 0.00 O HETATM 147 CB CGU A 10 -8.260 -0.929 1.899 1.00 0.00 C HETATM 148 CG CGU A 10 -8.623 -0.050 3.136 1.00 0.00 C HETATM 149 CD1 CGU A 10 -8.775 1.398 2.630 1.00 0.00 C HETATM 150 CD2 CGU A 10 -9.754 -0.757 3.914 1.00 0.00 C HETATM 151 OE11 CGU A 10 -7.782 2.098 2.725 1.00 0.00 O HETATM 152 OE12 CGU A 10 -9.859 1.727 2.175 1.00 0.00 O HETATM 153 OE21 CGU A 10 -9.415 -1.386 4.905 1.00 0.00 O HETATM 154 OE22 CGU A 10 -10.887 -0.633 3.478 1.00 0.00 O HETATM 0 HG CGU A 10 -7.868 0.053 3.915 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -8.416 -0.367 0.978 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -8.910 -1.802 1.853 1.00 0.00 H new HETATM 0 HA CGU A 10 -6.633 -1.914 2.940 1.00 0.00 H new ATOM 160 N LEU A 11 -6.189 -1.716 -0.285 1.00 0.00 N ATOM 161 CA LEU A 11 -5.832 -2.540 -1.480 1.00 0.00 C ATOM 162 C LEU A 11 -4.487 -3.259 -1.258 1.00 0.00 C ATOM 163 O LEU A 11 -4.250 -4.308 -1.828 1.00 0.00 O ATOM 164 CB LEU A 11 -5.807 -1.580 -2.724 1.00 0.00 C ATOM 165 CG LEU A 11 -4.393 -1.035 -3.103 1.00 0.00 C ATOM 166 CD1 LEU A 11 -3.683 -1.997 -4.090 1.00 0.00 C ATOM 167 CD2 LEU A 11 -4.549 0.335 -3.796 1.00 0.00 C ATOM 0 H LEU A 11 -6.213 -0.709 -0.444 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.567 -3.327 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.219 -2.110 -3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.466 -0.734 -2.526 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.801 -0.947 -2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.700 -1.600 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.570 -2.977 -3.626 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.279 -2.092 -4.998 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.566 0.722 -4.063 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.151 0.220 -4.697 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.041 1.032 -3.117 1.00 0.00 H new ATOM 179 N ILE A 12 -3.653 -2.676 -0.431 1.00 0.00 N ATOM 180 CA ILE A 12 -2.315 -3.281 -0.137 1.00 0.00 C ATOM 181 C ILE A 12 -2.484 -4.502 0.777 1.00 0.00 C ATOM 182 O ILE A 12 -1.937 -5.554 0.508 1.00 0.00 O ATOM 183 CB ILE A 12 -1.401 -2.218 0.555 1.00 0.00 C ATOM 184 CG1 ILE A 12 -1.392 -0.866 -0.230 1.00 0.00 C ATOM 185 CG2 ILE A 12 0.044 -2.765 0.674 1.00 0.00 C ATOM 186 CD1 ILE A 12 -1.005 -1.060 -1.714 1.00 0.00 C ATOM 0 H ILE A 12 -3.843 -1.800 0.057 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.851 -3.600 -1.070 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.806 -2.026 1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.378 -0.405 -0.170 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.690 -0.178 0.241 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.676 -2.020 1.157 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.040 -3.678 1.269 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.434 -2.982 -0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.012 -0.095 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.008 -1.496 -1.776 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.722 -1.726 -2.193 1.00 0.00 H new ATOM 198 N ARG A 13 -3.241 -4.318 1.830 1.00 0.00 N ATOM 199 CA ARG A 13 -3.480 -5.438 2.797 1.00 0.00 C ATOM 200 C ARG A 13 -4.436 -6.486 2.201 1.00 0.00 C ATOM 201 O ARG A 13 -4.476 -7.614 2.654 1.00 0.00 O ATOM 202 CB ARG A 13 -4.077 -4.858 4.105 1.00 0.00 C ATOM 203 CG ARG A 13 -5.365 -4.067 3.803 1.00 0.00 C ATOM 204 CD ARG A 13 -6.153 -3.758 5.092 1.00 0.00 C ATOM 205 NE ARG A 13 -7.502 -4.396 4.983 1.00 0.00 N ATOM 206 CZ ARG A 13 -8.436 -4.165 5.870 1.00 0.00 C ATOM 207 NH1 ARG A 13 -8.211 -3.365 6.881 1.00 0.00 N ATOM 208 NH2 ARG A 13 -9.588 -4.755 5.711 1.00 0.00 N ATOM 0 H ARG A 13 -3.705 -3.440 2.063 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.531 -5.931 3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.294 -5.667 4.803 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.348 -4.207 4.588 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.111 -3.135 3.298 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.993 -4.639 3.120 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.621 -4.141 5.963 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.252 -2.681 5.227 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.697 -5.023 4.202 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.301 -2.915 6.983 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.945 -3.191 7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.738 -5.374 4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.339 -4.598 6.383 1.00 0.00 H new HETATM 222 N CGU A 14 -5.174 -6.075 1.197 1.00 0.00 N HETATM 223 CA CGU A 14 -6.149 -6.986 0.519 1.00 0.00 C HETATM 224 C CGU A 14 -5.411 -8.155 -0.146 1.00 0.00 C HETATM 225 O CGU A 14 -5.956 -9.233 -0.281 1.00 0.00 O HETATM 226 CB CGU A 14 -6.932 -6.182 -0.545 1.00 0.00 C HETATM 227 CG CGU A 14 -8.327 -5.753 0.006 1.00 0.00 C HETATM 228 CD1 CGU A 14 -9.223 -7.008 0.053 1.00 0.00 C HETATM 229 CD2 CGU A 14 -8.815 -4.525 -0.794 1.00 0.00 C HETATM 230 OE11 CGU A 14 -9.660 -7.403 -1.016 1.00 0.00 O HETATM 231 OE12 CGU A 14 -9.421 -7.502 1.151 1.00 0.00 O HETATM 232 OE21 CGU A 14 -9.022 -3.503 -0.159 1.00 0.00 O HETATM 233 OE22 CGU A 14 -8.956 -4.675 -1.998 1.00 0.00 O HETATM 0 HG CGU A 14 -8.324 -5.394 1.035 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -6.362 -5.299 -0.833 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -7.060 -6.786 -1.443 1.00 0.00 H new HETATM 0 HA CGU A 14 -6.841 -7.391 1.258 1.00 0.00 H new ATOM 239 N LYS A 15 -4.188 -7.896 -0.540 1.00 0.00 N ATOM 240 CA LYS A 15 -3.357 -8.946 -1.199 1.00 0.00 C ATOM 241 C LYS A 15 -2.896 -9.958 -0.137 1.00 0.00 C ATOM 242 O LYS A 15 -3.492 -11.009 0.003 1.00 0.00 O ATOM 243 CB LYS A 15 -2.143 -8.257 -1.880 1.00 0.00 C ATOM 244 CG LYS A 15 -2.490 -7.876 -3.341 1.00 0.00 C ATOM 245 CD LYS A 15 -2.298 -9.098 -4.281 1.00 0.00 C ATOM 246 CE LYS A 15 -0.871 -9.109 -4.869 1.00 0.00 C ATOM 247 NZ LYS A 15 0.124 -9.460 -3.815 1.00 0.00 N ATOM 0 H LYS A 15 -3.728 -6.992 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.930 -9.480 -1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.862 -7.364 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.282 -8.925 -1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.520 -7.525 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.855 -7.053 -3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.477 -10.021 -3.729 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.030 -9.062 -5.088 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.813 -9.828 -5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.636 -8.131 -5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.002 -9.793 -4.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.327 -8.620 -3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.262 -10.212 -3.210 1.00 0.00 H new ATOM 261 N SER A 16 -1.852 -9.603 0.577 1.00 0.00 N ATOM 262 CA SER A 16 -1.280 -10.479 1.653 1.00 0.00 C ATOM 263 C SER A 16 -0.997 -11.919 1.165 1.00 0.00 C ATOM 264 O SER A 16 -0.892 -12.832 1.962 1.00 0.00 O ATOM 265 CB SER A 16 -2.279 -10.491 2.840 1.00 0.00 C ATOM 266 OG SER A 16 -1.500 -10.909 3.953 1.00 0.00 O ATOM 0 H SER A 16 -1.359 -8.718 0.455 1.00 0.00 H new ATOM 0 HA SER A 16 -0.316 -10.072 1.959 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.711 -9.504 3.006 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.107 -11.175 2.655 1.00 0.00 H new ATOM 0 HG SER A 16 -0.972 -11.697 3.706 1.00 0.00 H new ATOM 272 N ASN A 17 -0.881 -12.061 -0.135 1.00 0.00 N ATOM 273 CA ASN A 17 -0.608 -13.384 -0.788 1.00 0.00 C ATOM 274 C ASN A 17 -1.664 -14.438 -0.403 1.00 0.00 C ATOM 275 O ASN A 17 -2.691 -14.569 -1.037 1.00 0.00 O ATOM 276 CB ASN A 17 0.815 -13.865 -0.378 1.00 0.00 C ATOM 277 CG ASN A 17 1.846 -12.804 -0.783 1.00 0.00 C ATOM 278 OD1 ASN A 17 1.996 -11.786 -0.136 1.00 0.00 O ATOM 279 ND2 ASN A 17 2.575 -13.004 -1.847 1.00 0.00 N ATOM 0 H ASN A 17 -0.967 -11.287 -0.793 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.661 -13.257 -1.869 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.857 -14.037 0.697 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.044 -14.814 -0.862 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.265 -12.308 -2.131 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.455 -13.856 -2.395 1.00 0.00 H new HETATM 286 N NH2 A 18 -1.466 -15.215 0.630 1.00 0.00 N TER 289 NH2 A 18