USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=5 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+ -124:sc= 0.122 (180deg=0.112) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.111 F(o=-2.2!,f=-0.11) USER MOD Single : A 8 ASN :FLIP amide:sc= -5.75! C(o=-9.5!,f=-5.8!) USER MOD Single : A 9 GLN : amide:sc= -2.59! C(o=-2.6!,f=-3.3!) USER MOD Single : A 15 LYS NZ :NH3+ 179:sc= -2.46 (180deg=-2.54) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.635 K(o=-0.63,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.779 2.792 -10.621 1.00 0.00 N ATOM 2 CA GLY A 1 8.947 3.992 -10.323 1.00 0.00 C ATOM 3 C GLY A 1 9.455 4.658 -9.043 1.00 0.00 C ATOM 4 O GLY A 1 10.485 4.297 -8.511 1.00 0.00 O ATOM 0 H1 GLY A 1 10.178 2.875 -11.578 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.552 2.725 -9.929 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.189 1.938 -10.565 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.993 4.695 -11.155 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.902 3.704 -10.206 1.00 0.00 H new ATOM 10 N GLU A 2 8.740 5.628 -8.543 1.00 0.00 N ATOM 11 CA GLU A 2 9.183 6.314 -7.298 1.00 0.00 C ATOM 12 C GLU A 2 8.965 5.387 -6.101 1.00 0.00 C ATOM 13 O GLU A 2 9.416 5.654 -5.006 1.00 0.00 O ATOM 14 CB GLU A 2 8.371 7.597 -7.104 1.00 0.00 C ATOM 15 CG GLU A 2 8.450 8.447 -8.375 1.00 0.00 C ATOM 16 CD GLU A 2 7.815 9.814 -8.115 1.00 0.00 C ATOM 17 OE1 GLU A 2 7.914 10.288 -6.995 1.00 0.00 O ATOM 18 OE2 GLU A 2 7.240 10.362 -9.040 1.00 0.00 O ATOM 0 H GLU A 2 7.868 5.975 -8.943 1.00 0.00 H new ATOM 0 HA GLU A 2 10.241 6.563 -7.378 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.332 7.353 -6.881 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.756 8.159 -6.253 1.00 0.00 H new ATOM 0 HG2 GLU A 2 9.489 8.569 -8.680 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.935 7.945 -9.194 1.00 0.00 H new HETATM 25 N CGU A 3 8.278 4.296 -6.302 1.00 0.00 N HETATM 26 CA CGU A 3 8.031 3.350 -5.178 1.00 0.00 C HETATM 27 C CGU A 3 9.259 2.458 -4.984 1.00 0.00 C HETATM 28 O CGU A 3 9.610 2.102 -3.876 1.00 0.00 O HETATM 29 CB CGU A 3 6.812 2.481 -5.501 1.00 0.00 C HETATM 30 CG CGU A 3 6.300 1.818 -4.221 1.00 0.00 C HETATM 31 CD1 CGU A 3 5.635 2.868 -3.329 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.265 0.749 -4.576 1.00 0.00 C HETATM 33 OE11 CGU A 3 4.629 3.418 -3.745 1.00 0.00 O HETATM 34 OE12 CGU A 3 6.142 3.102 -2.244 1.00 0.00 O HETATM 35 OE21 CGU A 3 4.580 0.923 -5.572 1.00 0.00 O HETATM 36 OE22 CGU A 3 5.174 -0.225 -3.847 1.00 0.00 O HETATM 0 HG CGU A 3 7.140 1.363 -3.696 1.00 0.00 H new HETATM 0 HB3 CGU A 3 6.026 3.091 -5.946 1.00 0.00 H new HETATM 0 HB2 CGU A 3 7.079 1.720 -6.235 1.00 0.00 H new HETATM 0 HA CGU A 3 7.843 3.912 -4.263 1.00 0.00 H new HETATM 42 N CGU A 4 9.917 2.096 -6.051 1.00 0.00 N HETATM 43 CA CGU A 4 11.120 1.231 -5.927 1.00 0.00 C HETATM 44 C CGU A 4 12.249 2.024 -5.263 1.00 0.00 C HETATM 45 O CGU A 4 12.971 1.514 -4.430 1.00 0.00 O HETATM 46 CB CGU A 4 11.561 0.775 -7.321 1.00 0.00 C HETATM 47 CG CGU A 4 10.751 -0.454 -7.742 1.00 0.00 C HETATM 48 CD1 CGU A 4 9.266 -0.094 -7.806 1.00 0.00 C HETATM 49 CD2 CGU A 4 11.205 -0.918 -9.128 1.00 0.00 C HETATM 50 OE11 CGU A 4 8.452 -0.985 -7.625 1.00 0.00 O HETATM 51 OE12 CGU A 4 8.967 1.066 -8.036 1.00 0.00 O HETATM 52 OE21 CGU A 4 12.383 -0.792 -9.416 1.00 0.00 O HETATM 53 OE22 CGU A 4 10.366 -1.392 -9.876 1.00 0.00 O HETATM 0 HG CGU A 4 10.908 -1.250 -7.014 1.00 0.00 H new HETATM 0 HB3 CGU A 4 11.417 1.581 -8.040 1.00 0.00 H new HETATM 0 HB2 CGU A 4 12.625 0.537 -7.317 1.00 0.00 H new HETATM 0 HA CGU A 4 10.885 0.358 -5.318 1.00 0.00 H new ATOM 59 N LEU A 5 12.405 3.268 -5.624 1.00 0.00 N ATOM 60 CA LEU A 5 13.487 4.089 -5.011 1.00 0.00 C ATOM 61 C LEU A 5 13.145 4.354 -3.542 1.00 0.00 C ATOM 62 O LEU A 5 14.013 4.421 -2.695 1.00 0.00 O ATOM 63 CB LEU A 5 13.606 5.423 -5.770 1.00 0.00 C ATOM 64 CG LEU A 5 15.081 5.819 -5.937 1.00 0.00 C ATOM 65 CD1 LEU A 5 15.774 5.844 -4.570 1.00 0.00 C ATOM 66 CD2 LEU A 5 15.794 4.818 -6.862 1.00 0.00 C ATOM 0 H LEU A 5 11.831 3.751 -6.316 1.00 0.00 H new ATOM 0 HA LEU A 5 14.436 3.557 -5.071 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.134 5.334 -6.749 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.073 6.205 -5.229 1.00 0.00 H new ATOM 0 HG LEU A 5 15.131 6.813 -6.382 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.819 6.126 -4.697 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.279 6.569 -3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.717 4.855 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.839 5.107 -6.974 1.00 0.00 H new ATOM 0 HD22 LEU A 5 15.738 3.819 -6.429 1.00 0.00 H new ATOM 0 HD23 LEU A 5 15.311 4.817 -7.839 1.00 0.00 H new ATOM 78 N GLN A 6 11.885 4.499 -3.234 1.00 0.00 N ATOM 79 CA GLN A 6 11.490 4.754 -1.820 1.00 0.00 C ATOM 80 C GLN A 6 11.587 3.449 -1.029 1.00 0.00 C ATOM 81 O GLN A 6 11.713 3.451 0.179 1.00 0.00 O ATOM 82 CB GLN A 6 10.051 5.286 -1.775 1.00 0.00 C ATOM 83 CG GLN A 6 9.899 6.278 -0.618 1.00 0.00 C ATOM 84 CD GLN A 6 10.514 7.622 -1.011 1.00 0.00 C ATOM 85 OE1 GLN A 6 11.135 7.731 -2.155 1.00 0.00 O flip ATOM 86 NE2 GLN A 6 10.429 8.582 -0.272 1.00 0.00 N flip ATOM 0 H GLN A 6 11.113 4.452 -3.899 1.00 0.00 H new ATOM 0 HA GLN A 6 12.156 5.496 -1.380 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.804 5.773 -2.718 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.352 4.459 -1.651 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.845 6.407 -0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.389 5.889 0.275 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.944 8.497 0.621 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.843 9.474 -0.545 1.00 0.00 H new HETATM 95 N CGU A 7 11.542 2.332 -1.702 1.00 0.00 N HETATM 96 CA CGU A 7 11.648 1.030 -0.987 1.00 0.00 C HETATM 97 C CGU A 7 13.124 0.727 -0.740 1.00 0.00 C HETATM 98 O CGU A 7 13.489 0.122 0.248 1.00 0.00 O HETATM 99 CB CGU A 7 11.039 -0.083 -1.843 1.00 0.00 C HETATM 100 CG CGU A 7 9.513 -0.024 -1.753 1.00 0.00 C HETATM 101 CD1 CGU A 7 9.056 -0.584 -0.404 1.00 0.00 C HETATM 102 CD2 CGU A 7 8.900 -0.875 -2.869 1.00 0.00 C HETATM 103 OE11 CGU A 7 8.431 0.154 0.339 1.00 0.00 O HETATM 104 OE12 CGU A 7 9.338 -1.740 -0.138 1.00 0.00 O HETATM 105 OE21 CGU A 7 8.712 -0.348 -3.952 1.00 0.00 O HETATM 106 OE22 CGU A 7 8.631 -2.038 -2.620 1.00 0.00 O HETATM 0 HG CGU A 7 9.191 1.012 -1.854 1.00 0.00 H new HETATM 0 HB3 CGU A 7 11.357 0.027 -2.880 1.00 0.00 H new HETATM 0 HB2 CGU A 7 11.396 -1.055 -1.502 1.00 0.00 H new HETATM 0 HA CGU A 7 11.111 1.085 -0.040 1.00 0.00 H new ATOM 112 N ASN A 8 13.977 1.153 -1.634 1.00 0.00 N ATOM 113 CA ASN A 8 15.434 0.901 -1.463 1.00 0.00 C ATOM 114 C ASN A 8 15.837 1.191 -0.018 1.00 0.00 C ATOM 115 O ASN A 8 16.380 0.350 0.668 1.00 0.00 O ATOM 116 CB ASN A 8 16.226 1.817 -2.406 1.00 0.00 C ATOM 117 CG ASN A 8 17.651 2.010 -1.870 1.00 0.00 C ATOM 118 OD1 ASN A 8 17.836 2.716 -0.785 1.00 0.00 O flip ATOM 119 ND2 ASN A 8 18.601 1.516 -2.443 1.00 0.00 N flip ATOM 0 H ASN A 8 13.724 1.667 -2.478 1.00 0.00 H new ATOM 0 HA ASN A 8 15.651 -0.141 -1.699 1.00 0.00 H new ATOM 0 HB2 ASN A 8 16.259 1.383 -3.405 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.727 2.782 -2.494 1.00 0.00 H new ATOM 0 HD21 ASN A 8 18.456 0.965 -3.289 1.00 0.00 H new ATOM 0 HD22 ASN A 8 19.544 1.652 -2.078 1.00 0.00 H new ATOM 126 N GLN A 9 15.587 2.384 0.444 1.00 0.00 N ATOM 127 CA GLN A 9 15.973 2.737 1.836 1.00 0.00 C ATOM 128 C GLN A 9 15.571 1.615 2.791 1.00 0.00 C ATOM 129 O GLN A 9 16.308 1.255 3.681 1.00 0.00 O ATOM 130 CB GLN A 9 15.273 4.032 2.246 1.00 0.00 C ATOM 131 CG GLN A 9 13.756 3.820 2.196 1.00 0.00 C ATOM 132 CD GLN A 9 13.068 5.098 1.706 1.00 0.00 C ATOM 133 OE1 GLN A 9 13.514 5.717 0.761 1.00 0.00 O ATOM 134 NE2 GLN A 9 11.992 5.520 2.312 1.00 0.00 N ATOM 0 H GLN A 9 15.132 3.129 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 9 17.053 2.874 1.883 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.579 4.323 3.251 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.561 4.843 1.578 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.518 2.990 1.531 1.00 0.00 H new ATOM 0 HG3 GLN A 9 13.384 3.553 3.185 1.00 0.00 H new ATOM 0 HE21 GLN A 9 11.617 5.001 3.106 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.526 6.369 1.992 1.00 0.00 H new HETATM 143 N CGU A 10 14.411 1.055 2.622 1.00 0.00 N HETATM 144 CA CGU A 10 13.992 -0.046 3.528 1.00 0.00 C HETATM 145 C CGU A 10 14.437 -1.382 2.932 1.00 0.00 C HETATM 146 O CGU A 10 14.450 -2.395 3.597 1.00 0.00 O HETATM 147 CB CGU A 10 12.468 -0.033 3.682 1.00 0.00 C HETATM 148 CG CGU A 10 12.071 -0.860 4.907 1.00 0.00 C HETATM 149 CD1 CGU A 10 12.477 -0.118 6.182 1.00 0.00 C HETATM 150 CD2 CGU A 10 10.555 -1.066 4.919 1.00 0.00 C HETATM 151 OE11 CGU A 10 11.777 0.811 6.551 1.00 0.00 O HETATM 152 OE12 CGU A 10 13.478 -0.493 6.770 1.00 0.00 O HETATM 153 OE21 CGU A 10 9.844 -0.077 4.991 1.00 0.00 O HETATM 154 OE22 CGU A 10 10.132 -2.208 4.855 1.00 0.00 O HETATM 0 HG CGU A 10 12.576 -1.825 4.863 1.00 0.00 H new HETATM 0 HB3 CGU A 10 12.112 0.991 3.791 1.00 0.00 H new HETATM 0 HB2 CGU A 10 11.998 -0.441 2.787 1.00 0.00 H new HETATM 0 HA CGU A 10 14.452 0.089 4.507 1.00 0.00 H new ATOM 160 N LEU A 11 14.780 -1.395 1.671 1.00 0.00 N ATOM 161 CA LEU A 11 15.198 -2.673 1.026 1.00 0.00 C ATOM 162 C LEU A 11 16.697 -2.943 1.230 1.00 0.00 C ATOM 163 O LEU A 11 17.086 -4.049 1.550 1.00 0.00 O ATOM 164 CB LEU A 11 14.891 -2.612 -0.479 1.00 0.00 C ATOM 165 CG LEU A 11 14.519 -4.005 -1.011 1.00 0.00 C ATOM 166 CD1 LEU A 11 15.611 -5.012 -0.640 1.00 0.00 C ATOM 167 CD2 LEU A 11 13.175 -4.458 -0.417 1.00 0.00 C ATOM 0 H LEU A 11 14.789 -0.577 1.061 1.00 0.00 H new ATOM 0 HA LEU A 11 14.640 -3.485 1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.072 -1.916 -0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 11 15.758 -2.231 -1.018 1.00 0.00 H new ATOM 0 HG LEU A 11 14.429 -3.954 -2.096 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.341 -5.997 -1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 11 16.558 -4.700 -1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.712 -5.056 0.444 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.922 -5.446 -0.801 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.253 -4.500 0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.396 -3.749 -0.698 1.00 0.00 H new ATOM 179 N ILE A 12 17.553 -1.973 1.013 1.00 0.00 N ATOM 180 CA ILE A 12 19.013 -2.250 1.165 1.00 0.00 C ATOM 181 C ILE A 12 19.459 -2.069 2.624 1.00 0.00 C ATOM 182 O ILE A 12 20.350 -2.754 3.086 1.00 0.00 O ATOM 183 CB ILE A 12 19.797 -1.326 0.222 1.00 0.00 C ATOM 184 CG1 ILE A 12 21.188 -1.039 0.790 1.00 0.00 C ATOM 185 CG2 ILE A 12 19.033 -0.016 0.029 1.00 0.00 C ATOM 186 CD1 ILE A 12 21.979 -0.226 -0.229 1.00 0.00 C ATOM 0 H ILE A 12 17.309 -1.020 0.743 1.00 0.00 H new ATOM 0 HA ILE A 12 19.215 -3.287 0.897 1.00 0.00 H new ATOM 0 HB ILE A 12 19.910 -1.823 -0.742 1.00 0.00 H new ATOM 0 HG12 ILE A 12 21.106 -0.490 1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 12 21.705 -1.973 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 12 19.593 0.637 -0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.054 -0.226 -0.403 1.00 0.00 H new ATOM 0 HG23 ILE A 12 18.906 0.477 0.993 1.00 0.00 H new ATOM 0 HD11 ILE A 12 22.973 -0.016 0.166 1.00 0.00 H new ATOM 0 HD12 ILE A 12 22.069 -0.793 -1.156 1.00 0.00 H new ATOM 0 HD13 ILE A 12 21.461 0.712 -0.427 1.00 0.00 H new ATOM 198 N ARG A 13 18.857 -1.177 3.362 1.00 0.00 N ATOM 199 CA ARG A 13 19.278 -1.008 4.787 1.00 0.00 C ATOM 200 C ARG A 13 18.747 -2.197 5.573 1.00 0.00 C ATOM 201 O ARG A 13 19.356 -2.663 6.515 1.00 0.00 O ATOM 202 CB ARG A 13 18.693 0.277 5.381 1.00 0.00 C ATOM 203 CG ARG A 13 19.365 1.499 4.753 1.00 0.00 C ATOM 204 CD ARG A 13 19.209 1.435 3.241 1.00 0.00 C ATOM 205 NE ARG A 13 19.258 2.815 2.678 1.00 0.00 N ATOM 206 CZ ARG A 13 20.352 3.258 2.118 1.00 0.00 C ATOM 207 NH1 ARG A 13 21.070 2.463 1.371 1.00 0.00 N ATOM 208 NH2 ARG A 13 20.728 4.492 2.307 1.00 0.00 N ATOM 0 H ARG A 13 18.103 -0.565 3.049 1.00 0.00 H new ATOM 0 HA ARG A 13 20.365 -0.948 4.839 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.618 0.312 5.204 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.839 0.287 6.461 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.915 2.414 5.138 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.421 1.526 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.002 0.826 2.808 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.264 0.958 2.982 1.00 0.00 H new ATOM 0 HE ARG A 13 18.435 3.415 2.730 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.776 1.497 1.225 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.924 2.808 0.933 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.168 5.112 2.892 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.582 4.838 1.870 1.00 0.00 H new HETATM 222 N CGU A 14 17.608 -2.689 5.179 1.00 0.00 N HETATM 223 CA CGU A 14 17.013 -3.859 5.893 1.00 0.00 C HETATM 224 C CGU A 14 18.100 -4.913 6.129 1.00 0.00 C HETATM 225 O CGU A 14 18.369 -5.301 7.248 1.00 0.00 O HETATM 226 CB CGU A 14 15.884 -4.464 5.044 1.00 0.00 C HETATM 227 CG CGU A 14 14.525 -4.098 5.650 1.00 0.00 C HETATM 228 CD1 CGU A 14 13.406 -4.506 4.688 1.00 0.00 C HETATM 229 CD2 CGU A 14 14.333 -4.847 6.970 1.00 0.00 C HETATM 230 OE11 CGU A 14 13.712 -4.796 3.544 1.00 0.00 O HETATM 231 OE12 CGU A 14 12.262 -4.523 5.114 1.00 0.00 O HETATM 232 OE21 CGU A 14 14.454 -4.217 8.008 1.00 0.00 O HETATM 233 OE22 CGU A 14 14.070 -6.037 6.920 1.00 0.00 O HETATM 0 HN2 CGU A 14 17.025 -1.888 4.939 1.00 0.00 H new HETATM 0 HG CGU A 14 14.492 -3.022 5.824 1.00 0.00 H new HETATM 0 HB3 CGU A 14 15.948 -4.094 4.021 1.00 0.00 H new HETATM 0 HB2 CGU A 14 15.992 -5.548 4.998 1.00 0.00 H new HETATM 0 HA CGU A 14 16.606 -3.533 6.850 1.00 0.00 H new ATOM 239 N LYS A 15 18.727 -5.377 5.083 1.00 0.00 N ATOM 240 CA LYS A 15 19.795 -6.403 5.247 1.00 0.00 C ATOM 241 C LYS A 15 20.784 -5.937 6.320 1.00 0.00 C ATOM 242 O LYS A 15 21.202 -6.702 7.167 1.00 0.00 O ATOM 243 CB LYS A 15 20.529 -6.592 3.909 1.00 0.00 C ATOM 244 CG LYS A 15 20.263 -7.998 3.356 1.00 0.00 C ATOM 245 CD LYS A 15 21.052 -9.037 4.167 1.00 0.00 C ATOM 246 CE LYS A 15 22.394 -9.322 3.485 1.00 0.00 C ATOM 247 NZ LYS A 15 22.972 -8.053 2.962 1.00 0.00 N ATOM 0 H LYS A 15 18.546 -5.090 4.121 1.00 0.00 H new ATOM 0 HA LYS A 15 19.352 -7.351 5.552 1.00 0.00 H new ATOM 0 HB2 LYS A 15 20.194 -5.842 3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.600 -6.444 4.049 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.197 -8.221 3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.553 -8.046 2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 15 21.220 -8.670 5.179 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.475 -9.958 4.253 1.00 0.00 H new ATOM 0 HE2 LYS A 15 23.083 -9.781 4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.255 -10.032 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 23.890 -8.248 2.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.326 -7.641 2.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.104 -7.383 3.746 1.00 0.00 H new ATOM 261 N SER A 16 21.163 -4.689 6.290 1.00 0.00 N ATOM 262 CA SER A 16 22.127 -4.177 7.306 1.00 0.00 C ATOM 263 C SER A 16 21.444 -4.122 8.674 1.00 0.00 C ATOM 264 O SER A 16 22.072 -4.305 9.699 1.00 0.00 O ATOM 265 CB SER A 16 22.589 -2.774 6.910 1.00 0.00 C ATOM 266 OG SER A 16 23.184 -2.824 5.620 1.00 0.00 O ATOM 0 H SER A 16 20.847 -4.001 5.606 1.00 0.00 H new ATOM 0 HA SER A 16 22.989 -4.842 7.356 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.743 -2.087 6.907 1.00 0.00 H new ATOM 0 HB3 SER A 16 23.305 -2.395 7.639 1.00 0.00 H new ATOM 0 HG SER A 16 23.480 -1.926 5.361 1.00 0.00 H new ATOM 272 N ASN A 17 20.163 -3.871 8.702 1.00 0.00 N ATOM 273 CA ASN A 17 19.445 -3.805 10.006 1.00 0.00 C ATOM 274 C ASN A 17 19.130 -5.223 10.488 1.00 0.00 C ATOM 275 O ASN A 17 18.643 -6.043 9.735 1.00 0.00 O ATOM 276 CB ASN A 17 18.141 -3.024 9.832 1.00 0.00 C ATOM 277 CG ASN A 17 18.446 -1.645 9.243 1.00 0.00 C ATOM 278 OD1 ASN A 17 19.584 -1.333 8.956 1.00 0.00 O ATOM 279 ND2 ASN A 17 17.469 -0.800 9.052 1.00 0.00 N ATOM 0 H ASN A 17 19.583 -3.709 7.878 1.00 0.00 H new ATOM 0 HA ASN A 17 20.074 -3.303 10.741 1.00 0.00 H new ATOM 0 HB2 ASN A 17 17.463 -3.569 9.176 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.638 -2.917 10.793 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.662 0.122 8.662 1.00 0.00 H new ATOM 0 HD22 ASN A 17 16.513 -1.062 9.293 1.00 0.00 H new HETATM 286 N NH2 A 18 19.389 -5.549 11.724 1.00 0.00 N TER 289 NH2 A 18