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 Set 1.1: A 16 SER OG : rot -79:sc= 0.894 USER MOD Set 1.2: A 17 ASN : amide:sc= -0.29 X(o=0.6,f=0.17) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.109 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -2.13! C(o=-7.3!,f=-2.1!) USER MOD Single : A 9 GLN : amide:sc= -0.0207 X(o=-0.021,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -154:sc= -0.0604 (180deg=-0.478) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.046 0.825 -10.501 1.00 0.00 N ATOM 2 CA GLY A 1 9.193 2.042 -10.605 1.00 0.00 C ATOM 3 C GLY A 1 9.657 3.080 -9.581 1.00 0.00 C ATOM 4 O GLY A 1 10.673 2.917 -8.935 1.00 0.00 O ATOM 0 H1 GLY A 1 10.510 0.647 -11.415 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.770 0.970 -9.768 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.455 0.008 -10.247 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.253 2.456 -11.611 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.149 1.783 -10.429 1.00 0.00 H new ATOM 10 N GLU A 2 8.921 4.147 -9.427 1.00 0.00 N ATOM 11 CA GLU A 2 9.322 5.193 -8.445 1.00 0.00 C ATOM 12 C GLU A 2 9.105 4.670 -7.023 1.00 0.00 C ATOM 13 O GLU A 2 9.551 5.262 -6.060 1.00 0.00 O ATOM 14 CB GLU A 2 8.474 6.449 -8.662 1.00 0.00 C ATOM 15 CG GLU A 2 8.665 6.953 -10.093 1.00 0.00 C ATOM 16 CD GLU A 2 7.578 7.978 -10.424 1.00 0.00 C ATOM 17 OE1 GLU A 2 6.421 7.690 -10.167 1.00 0.00 O ATOM 18 OE2 GLU A 2 7.922 9.034 -10.930 1.00 0.00 O ATOM 0 H GLU A 2 8.060 4.339 -9.939 1.00 0.00 H new ATOM 0 HA GLU A 2 10.375 5.437 -8.585 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.422 6.226 -8.481 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.763 7.223 -7.951 1.00 0.00 H new ATOM 0 HG2 GLU A 2 9.651 7.405 -10.202 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.618 6.119 -10.793 1.00 0.00 H new HETATM 25 N CGU A 3 8.424 3.565 -6.883 1.00 0.00 N HETATM 26 CA CGU A 3 8.181 3.007 -5.523 1.00 0.00 C HETATM 27 C CGU A 3 9.474 2.389 -4.987 1.00 0.00 C HETATM 28 O CGU A 3 9.674 2.281 -3.793 1.00 0.00 O HETATM 29 CB CGU A 3 7.094 1.932 -5.598 1.00 0.00 C HETATM 30 CG CGU A 3 6.634 1.571 -4.184 1.00 0.00 C HETATM 31 CD1 CGU A 3 5.770 2.701 -3.620 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.798 0.290 -4.227 1.00 0.00 C HETATM 33 OE11 CGU A 3 4.581 2.703 -3.891 1.00 0.00 O HETATM 34 OE12 CGU A 3 6.313 3.545 -2.925 1.00 0.00 O HETATM 35 OE21 CGU A 3 6.154 -0.601 -4.981 1.00 0.00 O HETATM 36 OE22 CGU A 3 4.818 0.221 -3.504 1.00 0.00 O HETATM 0 HG CGU A 3 7.510 1.423 -3.553 1.00 0.00 H new HETATM 0 HB3 CGU A 3 6.250 2.294 -6.185 1.00 0.00 H new HETATM 0 HB2 CGU A 3 7.478 1.046 -6.104 1.00 0.00 H new HETATM 0 HA CGU A 3 7.856 3.805 -4.856 1.00 0.00 H new HETATM 42 N CGU A 4 10.354 1.981 -5.860 1.00 0.00 N HETATM 43 CA CGU A 4 11.633 1.370 -5.400 1.00 0.00 C HETATM 44 C CGU A 4 12.503 2.449 -4.746 1.00 0.00 C HETATM 45 O CGU A 4 13.040 2.260 -3.672 1.00 0.00 O HETATM 46 CB CGU A 4 12.369 0.764 -6.606 1.00 0.00 C HETATM 47 CG CGU A 4 12.741 -0.695 -6.317 1.00 0.00 C HETATM 48 CD1 CGU A 4 13.558 -0.775 -5.024 1.00 0.00 C HETATM 49 CD2 CGU A 4 11.468 -1.532 -6.159 1.00 0.00 C HETATM 50 OE11 CGU A 4 12.988 -1.129 -4.005 1.00 0.00 O HETATM 51 OE12 CGU A 4 14.741 -0.481 -5.076 1.00 0.00 O HETATM 52 OE21 CGU A 4 10.982 -2.027 -7.163 1.00 0.00 O HETATM 53 OE22 CGU A 4 11.001 -1.665 -5.040 1.00 0.00 O HETATM 0 HG CGU A 4 13.332 -1.081 -7.147 1.00 0.00 H new HETATM 0 HB3 CGU A 4 11.737 0.818 -7.492 1.00 0.00 H new HETATM 0 HB2 CGU A 4 13.268 1.341 -6.821 1.00 0.00 H new HETATM 0 HA CGU A 4 11.428 0.584 -4.673 1.00 0.00 H new ATOM 59 N LEU A 5 12.645 3.579 -5.384 1.00 0.00 N ATOM 60 CA LEU A 5 13.478 4.667 -4.796 1.00 0.00 C ATOM 61 C LEU A 5 13.039 4.920 -3.353 1.00 0.00 C ATOM 62 O LEU A 5 13.843 5.217 -2.492 1.00 0.00 O ATOM 63 CB LEU A 5 13.298 5.949 -5.617 1.00 0.00 C ATOM 64 CG LEU A 5 14.336 6.995 -5.183 1.00 0.00 C ATOM 65 CD1 LEU A 5 15.645 6.779 -5.949 1.00 0.00 C ATOM 66 CD2 LEU A 5 13.803 8.399 -5.485 1.00 0.00 C ATOM 0 H LEU A 5 12.221 3.796 -6.286 1.00 0.00 H new ATOM 0 HA LEU A 5 14.527 4.371 -4.811 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.411 5.730 -6.679 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.291 6.343 -5.478 1.00 0.00 H new ATOM 0 HG LEU A 5 14.521 6.892 -4.114 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.377 7.524 -5.636 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.030 5.781 -5.738 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.461 6.878 -7.019 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.539 9.142 -5.177 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.616 8.495 -6.555 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.874 8.561 -4.938 1.00 0.00 H new ATOM 78 N GLN A 6 11.768 4.807 -3.081 1.00 0.00 N ATOM 79 CA GLN A 6 11.280 5.043 -1.693 1.00 0.00 C ATOM 80 C GLN A 6 11.593 3.822 -0.826 1.00 0.00 C ATOM 81 O GLN A 6 12.226 3.929 0.205 1.00 0.00 O ATOM 82 CB GLN A 6 9.768 5.279 -1.718 1.00 0.00 C ATOM 83 CG GLN A 6 9.466 6.572 -2.477 1.00 0.00 C ATOM 84 CD GLN A 6 7.960 6.838 -2.456 1.00 0.00 C ATOM 85 OE1 GLN A 6 7.191 6.106 -1.698 1.00 0.00 O flip ATOM 86 NE2 GLN A 6 7.478 7.722 -3.136 1.00 0.00 N flip ATOM 0 H GLN A 6 11.047 4.562 -3.759 1.00 0.00 H new ATOM 0 HA GLN A 6 11.778 5.919 -1.277 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.266 4.438 -2.196 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.382 5.343 -0.701 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.999 7.406 -2.021 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.817 6.493 -3.506 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.079 8.295 -3.729 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.472 7.892 -3.114 1.00 0.00 H new HETATM 95 N CGU A 7 11.155 2.662 -1.233 1.00 0.00 N HETATM 96 CA CGU A 7 11.431 1.441 -0.427 1.00 0.00 C HETATM 97 C CGU A 7 12.941 1.242 -0.305 1.00 0.00 C HETATM 98 O CGU A 7 13.414 0.560 0.580 1.00 0.00 O HETATM 99 CB CGU A 7 10.816 0.219 -1.109 1.00 0.00 C HETATM 100 CG CGU A 7 9.293 0.272 -0.980 1.00 0.00 C HETATM 101 CD1 CGU A 7 8.885 -0.103 0.446 1.00 0.00 C HETATM 102 CD2 CGU A 7 8.662 -0.727 -1.951 1.00 0.00 C HETATM 103 OE11 CGU A 7 8.069 0.606 1.013 1.00 0.00 O HETATM 104 OE12 CGU A 7 9.394 -1.092 0.946 1.00 0.00 O HETATM 105 OE21 CGU A 7 8.989 -0.669 -3.125 1.00 0.00 O HETATM 106 OE22 CGU A 7 7.863 -1.533 -1.505 1.00 0.00 O HETATM 0 HG CGU A 7 8.951 1.281 -1.210 1.00 0.00 H new HETATM 0 HB3 CGU A 7 11.101 0.195 -2.161 1.00 0.00 H new HETATM 0 HB2 CGU A 7 11.198 -0.695 -0.654 1.00 0.00 H new HETATM 0 HA CGU A 7 10.994 1.561 0.564 1.00 0.00 H new ATOM 112 N ASN A 8 13.703 1.825 -1.189 1.00 0.00 N ATOM 113 CA ASN A 8 15.181 1.656 -1.117 1.00 0.00 C ATOM 114 C ASN A 8 15.677 2.042 0.276 1.00 0.00 C ATOM 115 O ASN A 8 16.295 1.257 0.962 1.00 0.00 O ATOM 116 CB ASN A 8 15.861 2.555 -2.154 1.00 0.00 C ATOM 117 CG ASN A 8 17.368 2.606 -1.872 1.00 0.00 C ATOM 118 OD1 ASN A 8 17.790 3.088 -0.732 1.00 0.00 O flip ATOM 119 ND2 ASN A 8 18.166 2.203 -2.695 1.00 0.00 N flip ATOM 0 H ASN A 8 13.368 2.409 -1.955 1.00 0.00 H new ATOM 0 HA ASN A 8 15.426 0.614 -1.321 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.680 2.172 -3.158 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.438 3.559 -2.115 1.00 0.00 H new ATOM 0 HD21 ASN A 8 17.836 1.827 -3.584 1.00 0.00 H new ATOM 0 HD22 ASN A 8 19.166 2.241 -2.497 1.00 0.00 H new ATOM 126 N GLN A 9 15.432 3.255 0.685 1.00 0.00 N ATOM 127 CA GLN A 9 15.916 3.704 2.021 1.00 0.00 C ATOM 128 C GLN A 9 15.630 2.638 3.080 1.00 0.00 C ATOM 129 O GLN A 9 16.454 2.362 3.927 1.00 0.00 O ATOM 130 CB GLN A 9 15.211 5.004 2.411 1.00 0.00 C ATOM 131 CG GLN A 9 15.902 5.606 3.638 1.00 0.00 C ATOM 132 CD GLN A 9 14.936 6.547 4.362 1.00 0.00 C ATOM 133 OE1 GLN A 9 15.145 7.743 4.396 1.00 0.00 O ATOM 134 NE2 GLN A 9 13.878 6.053 4.947 1.00 0.00 N ATOM 0 H GLN A 9 14.917 3.956 0.152 1.00 0.00 H new ATOM 0 HA GLN A 9 16.992 3.868 1.965 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.239 5.710 1.581 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.161 4.810 2.629 1.00 0.00 H new ATOM 0 HG2 GLN A 9 16.226 4.812 4.311 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.796 6.150 3.334 1.00 0.00 H new ATOM 0 HE21 GLN A 9 13.702 5.049 4.919 1.00 0.00 H new ATOM 0 HE22 GLN A 9 13.228 6.671 5.432 1.00 0.00 H new HETATM 143 N CGU A 10 14.471 2.045 3.058 1.00 0.00 N HETATM 144 CA CGU A 10 14.153 1.009 4.083 1.00 0.00 C HETATM 145 C CGU A 10 14.592 -0.372 3.586 1.00 0.00 C HETATM 146 O CGU A 10 14.856 -1.266 4.364 1.00 0.00 O HETATM 147 CB CGU A 10 12.641 1.009 4.349 1.00 0.00 C HETATM 148 CG CGU A 10 12.373 0.687 5.822 1.00 0.00 C HETATM 149 CD1 CGU A 10 12.644 1.926 6.678 1.00 0.00 C HETATM 150 CD2 CGU A 10 10.909 0.277 6.000 1.00 0.00 C HETATM 151 OE11 CGU A 10 13.532 1.864 7.512 1.00 0.00 O HETATM 152 OE12 CGU A 10 11.959 2.917 6.484 1.00 0.00 O HETATM 153 OE21 CGU A 10 10.652 -0.913 6.072 1.00 0.00 O HETATM 154 OE22 CGU A 10 10.071 1.161 6.061 1.00 0.00 O HETATM 0 HG CGU A 10 13.028 -0.128 6.132 1.00 0.00 H new HETATM 0 HB3 CGU A 10 12.218 1.982 4.097 1.00 0.00 H new HETATM 0 HB2 CGU A 10 12.150 0.274 3.711 1.00 0.00 H new HETATM 0 HA CGU A 10 14.687 1.237 5.006 1.00 0.00 H new ATOM 160 N LEU A 11 14.658 -0.559 2.296 1.00 0.00 N ATOM 161 CA LEU A 11 15.063 -1.887 1.752 1.00 0.00 C ATOM 162 C LEU A 11 16.592 -1.993 1.675 1.00 0.00 C ATOM 163 O LEU A 11 17.142 -3.076 1.655 1.00 0.00 O ATOM 164 CB LEU A 11 14.469 -2.061 0.350 1.00 0.00 C ATOM 165 CG LEU A 11 14.719 -3.487 -0.153 1.00 0.00 C ATOM 166 CD1 LEU A 11 13.958 -4.494 0.720 1.00 0.00 C ATOM 167 CD2 LEU A 11 14.238 -3.601 -1.603 1.00 0.00 C ATOM 0 H LEU A 11 14.449 0.151 1.594 1.00 0.00 H new ATOM 0 HA LEU A 11 14.691 -2.668 2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.398 -1.857 0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.917 -1.341 -0.335 1.00 0.00 H new ATOM 0 HG LEU A 11 15.785 -3.706 -0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.142 -5.504 0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.301 -4.413 1.752 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.890 -4.281 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 11 14.414 -4.614 -1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.172 -3.378 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.786 -2.893 -2.225 1.00 0.00 H new ATOM 179 N ILE A 12 17.285 -0.888 1.619 1.00 0.00 N ATOM 180 CA ILE A 12 18.767 -0.946 1.526 1.00 0.00 C ATOM 181 C ILE A 12 19.370 -1.312 2.882 1.00 0.00 C ATOM 182 O ILE A 12 20.174 -2.216 2.991 1.00 0.00 O ATOM 183 CB ILE A 12 19.282 0.424 1.098 1.00 0.00 C ATOM 184 CG1 ILE A 12 20.802 0.390 1.006 1.00 0.00 C ATOM 185 CG2 ILE A 12 18.865 1.482 2.127 1.00 0.00 C ATOM 186 CD1 ILE A 12 21.276 1.683 0.355 1.00 0.00 C ATOM 0 H ILE A 12 16.887 0.051 1.634 1.00 0.00 H new ATOM 0 HA ILE A 12 19.055 -1.705 0.799 1.00 0.00 H new ATOM 0 HB ILE A 12 18.858 0.676 0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 12 21.239 0.283 1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 12 21.127 -0.470 0.421 1.00 0.00 H new ATOM 0 HG21 ILE A 12 19.236 2.458 1.816 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.778 1.512 2.197 1.00 0.00 H new ATOM 0 HG23 ILE A 12 19.285 1.228 3.100 1.00 0.00 H new ATOM 0 HD11 ILE A 12 22.363 1.676 0.281 1.00 0.00 H new ATOM 0 HD12 ILE A 12 20.845 1.767 -0.643 1.00 0.00 H new ATOM 0 HD13 ILE A 12 20.959 2.532 0.960 1.00 0.00 H new ATOM 198 N ARG A 13 19.000 -0.608 3.912 1.00 0.00 N ATOM 199 CA ARG A 13 19.563 -0.905 5.258 1.00 0.00 C ATOM 200 C ARG A 13 18.985 -2.224 5.783 1.00 0.00 C ATOM 201 O ARG A 13 19.712 -3.102 6.202 1.00 0.00 O ATOM 202 CB ARG A 13 19.216 0.244 6.216 1.00 0.00 C ATOM 203 CG ARG A 13 18.047 1.054 5.646 1.00 0.00 C ATOM 204 CD ARG A 13 17.419 1.894 6.758 1.00 0.00 C ATOM 205 NE ARG A 13 18.497 2.540 7.563 1.00 0.00 N ATOM 206 CZ ARG A 13 18.528 3.839 7.699 1.00 0.00 C ATOM 207 NH1 ARG A 13 17.474 4.474 8.134 1.00 0.00 N ATOM 208 NH2 ARG A 13 19.612 4.501 7.401 1.00 0.00 N ATOM 0 H ARG A 13 18.331 0.162 3.881 1.00 0.00 H new ATOM 0 HA ARG A 13 20.647 -1.001 5.189 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.952 -0.153 7.196 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.084 0.888 6.356 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.397 1.700 4.841 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.302 0.384 5.216 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.766 2.654 6.329 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.800 1.265 7.398 1.00 0.00 H new ATOM 0 HE ARG A 13 19.212 1.965 8.009 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.627 3.956 8.368 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.497 5.488 8.240 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.436 4.004 7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.636 5.515 7.507 1.00 0.00 H new HETATM 222 N CGU A 14 17.687 -2.372 5.767 1.00 0.00 N HETATM 223 CA CGU A 14 17.078 -3.639 6.269 1.00 0.00 C HETATM 224 C CGU A 14 17.836 -4.837 5.691 1.00 0.00 C HETATM 225 O CGU A 14 18.008 -5.847 6.343 1.00 0.00 O HETATM 226 CB CGU A 14 15.611 -3.715 5.837 1.00 0.00 C HETATM 227 CG CGU A 14 14.777 -2.739 6.668 1.00 0.00 C HETATM 228 CD1 CGU A 14 13.355 -2.677 6.108 1.00 0.00 C HETATM 229 CD2 CGU A 14 14.711 -3.222 8.119 1.00 0.00 C HETATM 230 OE11 CGU A 14 12.448 -2.401 6.877 1.00 0.00 O HETATM 231 OE12 CGU A 14 13.196 -2.907 4.920 1.00 0.00 O HETATM 232 OE21 CGU A 14 14.950 -2.415 9.002 1.00 0.00 O HETATM 233 OE22 CGU A 14 14.421 -4.389 8.321 1.00 0.00 O HETATM 0 HN2 CGU A 14 17.303 -1.472 6.055 1.00 0.00 H new HETATM 0 HG CGU A 14 15.239 -1.753 6.626 1.00 0.00 H new HETATM 0 HB3 CGU A 14 15.521 -3.475 4.778 1.00 0.00 H new HETATM 0 HB2 CGU A 14 15.236 -4.730 5.966 1.00 0.00 H new HETATM 0 HA CGU A 14 17.138 -3.657 7.357 1.00 0.00 H new ATOM 239 N LYS A 15 18.288 -4.732 4.471 1.00 0.00 N ATOM 240 CA LYS A 15 19.032 -5.866 3.853 1.00 0.00 C ATOM 241 C LYS A 15 20.191 -6.270 4.767 1.00 0.00 C ATOM 242 O LYS A 15 20.560 -7.425 4.846 1.00 0.00 O ATOM 243 CB LYS A 15 19.578 -5.433 2.487 1.00 0.00 C ATOM 244 CG LYS A 15 19.824 -6.665 1.607 1.00 0.00 C ATOM 245 CD LYS A 15 18.484 -7.272 1.158 1.00 0.00 C ATOM 246 CE LYS A 15 18.656 -7.952 -0.203 1.00 0.00 C ATOM 247 NZ LYS A 15 18.845 -6.915 -1.256 1.00 0.00 N ATOM 0 H LYS A 15 18.174 -3.911 3.876 1.00 0.00 H new ATOM 0 HA LYS A 15 18.362 -6.716 3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 15 18.871 -4.763 1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 15 20.507 -4.877 2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.416 -6.386 0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.401 -7.407 2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 15 18.136 -7.995 1.895 1.00 0.00 H new ATOM 0 HD3 LYS A 15 17.724 -6.493 1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.515 -8.623 -0.180 1.00 0.00 H new ATOM 0 HE3 LYS A 15 17.781 -8.561 -0.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.529 -7.290 -2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 18.287 -6.071 -1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 19.851 -6.659 -1.315 1.00 0.00 H new ATOM 261 N SER A 16 20.768 -5.326 5.460 1.00 0.00 N ATOM 262 CA SER A 16 21.902 -5.655 6.369 1.00 0.00 C ATOM 263 C SER A 16 21.357 -6.264 7.663 1.00 0.00 C ATOM 264 O SER A 16 21.651 -7.393 8.001 1.00 0.00 O ATOM 265 CB SER A 16 22.678 -4.379 6.694 1.00 0.00 C ATOM 266 OG SER A 16 21.834 -3.484 7.407 1.00 0.00 O ATOM 0 H SER A 16 20.503 -4.341 5.436 1.00 0.00 H new ATOM 0 HA SER A 16 22.565 -6.370 5.882 1.00 0.00 H new ATOM 0 HB2 SER A 16 23.560 -4.617 7.289 1.00 0.00 H new ATOM 0 HB3 SER A 16 23.031 -3.910 5.775 1.00 0.00 H new ATOM 0 HG SER A 16 21.234 -3.030 6.779 1.00 0.00 H new ATOM 272 N ASN A 17 20.565 -5.523 8.390 1.00 0.00 N ATOM 273 CA ASN A 17 20.001 -6.057 9.663 1.00 0.00 C ATOM 274 C ASN A 17 18.670 -6.756 9.378 1.00 0.00 C ATOM 275 O ASN A 17 17.731 -6.645 10.142 1.00 0.00 O ATOM 276 CB ASN A 17 19.770 -4.901 10.639 1.00 0.00 C ATOM 277 CG ASN A 17 19.033 -3.768 9.924 1.00 0.00 C ATOM 278 OD1 ASN A 17 19.650 -2.858 9.407 1.00 0.00 O ATOM 279 ND2 ASN A 17 17.729 -3.785 9.871 1.00 0.00 N ATOM 0 H ASN A 17 20.284 -4.570 8.157 1.00 0.00 H new ATOM 0 HA ASN A 17 20.699 -6.771 10.100 1.00 0.00 H new ATOM 0 HB2 ASN A 17 19.188 -5.244 11.494 1.00 0.00 H new ATOM 0 HB3 ASN A 17 20.724 -4.542 11.026 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.228 -3.034 9.396 1.00 0.00 H new ATOM 0 HD22 ASN A 17 17.211 -4.549 10.305 1.00 0.00 H new HETATM 286 N NH2 A 18 18.546 -7.478 8.298 1.00 0.00 N TER 289 NH2 A 18