USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=3 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 Set 1.1: A 16 SER OG : rot -77:sc= 0.872 USER MOD Set 1.2: A 17 ASN :FLIP amide:sc= -2.31! C(o=-4!,f=-1.4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.0105 X(o=-0.01,f=-0.074) USER MOD Single : A 8 ASN :FLIP amide:sc= -2.21! C(o=-6.2!,f=-2.2!) 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.260 3.398 -11.958 1.00 0.00 N ATOM 2 CA GLY A 1 10.603 2.750 -10.789 1.00 0.00 C ATOM 3 C GLY A 1 10.745 3.653 -9.561 1.00 0.00 C ATOM 4 O GLY A 1 11.588 3.437 -8.715 1.00 0.00 O ATOM 0 H1 GLY A 1 11.164 2.786 -12.793 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.807 4.315 -12.147 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.268 3.547 -11.751 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.549 2.571 -11.003 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.058 1.779 -10.594 1.00 0.00 H new ATOM 10 N GLU A 2 9.925 4.663 -9.459 1.00 0.00 N ATOM 11 CA GLU A 2 10.013 5.579 -8.287 1.00 0.00 C ATOM 12 C GLU A 2 9.510 4.857 -7.036 1.00 0.00 C ATOM 13 O GLU A 2 9.882 5.184 -5.927 1.00 0.00 O ATOM 14 CB GLU A 2 9.154 6.818 -8.543 1.00 0.00 C ATOM 15 CG GLU A 2 7.683 6.410 -8.643 1.00 0.00 C ATOM 16 CD GLU A 2 6.863 7.583 -9.182 1.00 0.00 C ATOM 17 OE1 GLU A 2 6.954 7.848 -10.369 1.00 0.00 O ATOM 18 OE2 GLU A 2 6.158 8.199 -8.399 1.00 0.00 O ATOM 0 H GLU A 2 9.198 4.893 -10.136 1.00 0.00 H new ATOM 0 HA GLU A 2 11.050 5.881 -8.139 1.00 0.00 H new ATOM 0 HB2 GLU A 2 9.288 7.539 -7.737 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.470 7.308 -9.464 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.578 5.547 -9.300 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.310 6.112 -7.663 1.00 0.00 H new HETATM 25 N CGU A 3 8.664 3.879 -7.205 1.00 0.00 N HETATM 26 CA CGU A 3 8.138 3.138 -6.024 1.00 0.00 C HETATM 27 C CGU A 3 9.289 2.419 -5.318 1.00 0.00 C HETATM 28 O CGU A 3 9.443 2.504 -4.116 1.00 0.00 O HETATM 29 CB CGU A 3 7.101 2.112 -6.484 1.00 0.00 C HETATM 30 CG CGU A 3 6.325 1.592 -5.273 1.00 0.00 C HETATM 31 CD1 CGU A 3 5.352 2.668 -4.785 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.525 0.349 -5.671 1.00 0.00 C HETATM 33 OE11 CGU A 3 4.680 2.426 -3.796 1.00 0.00 O HETATM 34 OE12 CGU A 3 5.297 3.714 -5.409 1.00 0.00 O HETATM 35 OE21 CGU A 3 5.743 -0.689 -5.067 1.00 0.00 O HETATM 36 OE22 CGU A 3 4.710 0.456 -6.572 1.00 0.00 O HETATM 0 HG CGU A 3 7.029 1.342 -4.480 1.00 0.00 H new HETATM 0 HB3 CGU A 3 6.416 2.567 -7.200 1.00 0.00 H new HETATM 0 HB2 CGU A 3 7.594 1.285 -6.996 1.00 0.00 H new HETATM 0 HA CGU A 3 7.671 3.841 -5.334 1.00 0.00 H new HETATM 42 N CGU A 4 10.098 1.710 -6.056 1.00 0.00 N HETATM 43 CA CGU A 4 11.239 0.987 -5.426 1.00 0.00 C HETATM 44 C CGU A 4 12.197 2.002 -4.799 1.00 0.00 C HETATM 45 O CGU A 4 12.938 1.690 -3.889 1.00 0.00 O HETATM 46 CB CGU A 4 11.977 0.173 -6.494 1.00 0.00 C HETATM 47 CG CGU A 4 13.222 -0.481 -5.886 1.00 0.00 C HETATM 48 CD1 CGU A 4 12.821 -1.341 -4.684 1.00 0.00 C HETATM 49 CD2 CGU A 4 13.889 -1.379 -6.929 1.00 0.00 C HETATM 50 OE11 CGU A 4 12.625 -2.530 -4.871 1.00 0.00 O HETATM 51 OE12 CGU A 4 12.718 -0.795 -3.599 1.00 0.00 O HETATM 52 OE21 CGU A 4 14.580 -2.303 -6.532 1.00 0.00 O HETATM 53 OE22 CGU A 4 13.697 -1.128 -8.107 1.00 0.00 O HETATM 0 HG CGU A 4 13.913 0.300 -5.568 1.00 0.00 H new HETATM 0 HB3 CGU A 4 11.316 -0.592 -6.901 1.00 0.00 H new HETATM 0 HB2 CGU A 4 12.264 0.820 -7.323 1.00 0.00 H new HETATM 0 HA CGU A 4 10.866 0.315 -4.653 1.00 0.00 H new ATOM 59 N LEU A 5 12.190 3.215 -5.280 1.00 0.00 N ATOM 60 CA LEU A 5 13.102 4.248 -4.712 1.00 0.00 C ATOM 61 C LEU A 5 12.654 4.595 -3.289 1.00 0.00 C ATOM 62 O LEU A 5 13.429 5.070 -2.483 1.00 0.00 O ATOM 63 CB LEU A 5 13.060 5.505 -5.596 1.00 0.00 C ATOM 64 CG LEU A 5 14.466 6.110 -5.720 1.00 0.00 C ATOM 65 CD1 LEU A 5 15.252 5.373 -6.809 1.00 0.00 C ATOM 66 CD2 LEU A 5 14.354 7.590 -6.095 1.00 0.00 C ATOM 0 H LEU A 5 11.592 3.535 -6.042 1.00 0.00 H new ATOM 0 HA LEU A 5 14.122 3.864 -4.682 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.676 5.251 -6.584 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.377 6.238 -5.167 1.00 0.00 H new ATOM 0 HG LEU A 5 14.984 6.010 -4.766 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.249 5.805 -6.894 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.335 4.318 -6.547 1.00 0.00 H new ATOM 0 HD13 LEU A 5 14.732 5.470 -7.762 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.352 8.020 -6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.832 7.686 -7.047 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.798 8.120 -5.322 1.00 0.00 H new ATOM 78 N GLN A 6 11.408 4.364 -2.976 1.00 0.00 N ATOM 79 CA GLN A 6 10.912 4.683 -1.607 1.00 0.00 C ATOM 80 C GLN A 6 11.281 3.549 -0.648 1.00 0.00 C ATOM 81 O GLN A 6 11.981 3.749 0.326 1.00 0.00 O ATOM 82 CB GLN A 6 9.391 4.845 -1.640 1.00 0.00 C ATOM 83 CG GLN A 6 8.999 5.787 -2.780 1.00 0.00 C ATOM 84 CD GLN A 6 7.566 6.278 -2.569 1.00 0.00 C ATOM 85 OE1 GLN A 6 6.672 5.917 -3.309 1.00 0.00 O ATOM 86 NE2 GLN A 6 7.307 7.092 -1.583 1.00 0.00 N ATOM 0 H GLN A 6 10.713 3.968 -3.609 1.00 0.00 H new ATOM 0 HA GLN A 6 11.371 5.611 -1.265 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.915 3.874 -1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.037 5.242 -0.689 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.683 6.635 -2.816 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.080 5.271 -3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.057 7.395 -0.962 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.355 7.425 -1.433 1.00 0.00 H new HETATM 95 N CGU A 7 10.812 2.359 -0.910 1.00 0.00 N HETATM 96 CA CGU A 7 11.133 1.217 -0.008 1.00 0.00 C HETATM 97 C CGU A 7 12.647 1.005 0.040 1.00 0.00 C HETATM 98 O CGU A 7 13.194 0.613 1.051 1.00 0.00 O HETATM 99 CB CGU A 7 10.462 -0.055 -0.531 1.00 0.00 C HETATM 100 CG CGU A 7 8.953 0.032 -0.302 1.00 0.00 C HETATM 101 CD1 CGU A 7 8.290 -1.273 -0.748 1.00 0.00 C HETATM 102 CD2 CGU A 7 8.374 1.183 -1.128 1.00 0.00 C HETATM 103 OE11 CGU A 7 9.008 -2.160 -1.180 1.00 0.00 O HETATM 104 OE12 CGU A 7 7.078 -1.363 -0.650 1.00 0.00 O HETATM 105 OE21 CGU A 7 7.950 2.159 -0.531 1.00 0.00 O HETATM 106 OE22 CGU A 7 8.366 1.070 -2.342 1.00 0.00 O HETATM 0 HG CGU A 7 8.763 0.202 0.758 1.00 0.00 H new HETATM 0 HB3 CGU A 7 10.673 -0.179 -1.593 1.00 0.00 H new HETATM 0 HB2 CGU A 7 10.868 -0.929 -0.021 1.00 0.00 H new HETATM 0 HA CGU A 7 10.765 1.440 0.994 1.00 0.00 H new ATOM 112 N ASN A 8 13.329 1.253 -1.043 1.00 0.00 N ATOM 113 CA ASN A 8 14.806 1.055 -1.052 1.00 0.00 C ATOM 114 C ASN A 8 15.423 1.694 0.193 1.00 0.00 C ATOM 115 O ASN A 8 16.238 1.098 0.865 1.00 0.00 O ATOM 116 CB ASN A 8 15.413 1.707 -2.299 1.00 0.00 C ATOM 117 CG ASN A 8 16.940 1.697 -2.186 1.00 0.00 C ATOM 118 OD1 ASN A 8 17.516 2.328 -1.195 1.00 0.00 O flip ATOM 119 ND2 ASN A 8 17.618 1.112 -3.006 1.00 0.00 N flip ATOM 0 H ASN A 8 12.929 1.584 -1.921 1.00 0.00 H new ATOM 0 HA ASN A 8 15.016 -0.015 -1.059 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.100 1.168 -3.193 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.052 2.730 -2.400 1.00 0.00 H new ATOM 0 HD21 ASN A 8 17.171 0.619 -3.779 1.00 0.00 H new ATOM 0 HD22 ASN A 8 18.634 1.113 -2.921 1.00 0.00 H new ATOM 126 N GLN A 9 15.059 2.910 0.493 1.00 0.00 N ATOM 127 CA GLN A 9 15.649 3.593 1.679 1.00 0.00 C ATOM 128 C GLN A 9 15.657 2.659 2.886 1.00 0.00 C ATOM 129 O GLN A 9 16.665 2.492 3.537 1.00 0.00 O ATOM 130 CB GLN A 9 14.838 4.848 2.010 1.00 0.00 C ATOM 131 CG GLN A 9 15.536 5.621 3.131 1.00 0.00 C ATOM 132 CD GLN A 9 14.557 6.622 3.750 1.00 0.00 C ATOM 133 OE1 GLN A 9 14.256 6.549 4.925 1.00 0.00 O ATOM 134 NE2 GLN A 9 14.044 7.560 3.002 1.00 0.00 N ATOM 0 H GLN A 9 14.379 3.460 -0.031 1.00 0.00 H new ATOM 0 HA GLN A 9 16.676 3.872 1.443 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.742 5.477 1.125 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.829 4.572 2.316 1.00 0.00 H new ATOM 0 HG2 GLN A 9 15.896 4.930 3.893 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.407 6.145 2.738 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.297 7.621 2.016 1.00 0.00 H new ATOM 0 HE22 GLN A 9 13.390 8.232 3.404 1.00 0.00 H new HETATM 143 N CGU A 10 14.551 2.053 3.202 1.00 0.00 N HETATM 144 CA CGU A 10 14.531 1.137 4.374 1.00 0.00 C HETATM 145 C CGU A 10 14.915 -0.266 3.904 1.00 0.00 C HETATM 146 O CGU A 10 15.691 -0.955 4.531 1.00 0.00 O HETATM 147 CB CGU A 10 13.126 1.113 4.987 1.00 0.00 C HETATM 148 CG CGU A 10 13.092 0.144 6.175 1.00 0.00 C HETATM 149 CD1 CGU A 10 14.076 0.605 7.252 1.00 0.00 C HETATM 150 CD2 CGU A 10 11.688 0.114 6.779 1.00 0.00 C HETATM 151 OE11 CGU A 10 14.556 -0.243 7.986 1.00 0.00 O HETATM 152 OE12 CGU A 10 14.328 1.795 7.327 1.00 0.00 O HETATM 153 OE21 CGU A 10 10.791 -0.388 6.122 1.00 0.00 O HETATM 154 OE22 CGU A 10 11.534 0.589 7.892 1.00 0.00 O HETATM 0 HG CGU A 10 13.367 -0.850 5.822 1.00 0.00 H new HETATM 0 HB3 CGU A 10 12.846 2.114 5.315 1.00 0.00 H new HETATM 0 HB2 CGU A 10 12.397 0.808 4.236 1.00 0.00 H new HETATM 0 HA CGU A 10 15.238 1.482 5.128 1.00 0.00 H new ATOM 160 N LEU A 11 14.372 -0.691 2.802 1.00 0.00 N ATOM 161 CA LEU A 11 14.684 -2.051 2.285 1.00 0.00 C ATOM 162 C LEU A 11 16.181 -2.193 1.986 1.00 0.00 C ATOM 163 O LEU A 11 16.697 -3.291 1.926 1.00 0.00 O ATOM 164 CB LEU A 11 13.879 -2.299 1.005 1.00 0.00 C ATOM 165 CG LEU A 11 13.930 -3.785 0.629 1.00 0.00 C ATOM 166 CD1 LEU A 11 13.010 -4.596 1.549 1.00 0.00 C ATOM 167 CD2 LEU A 11 13.473 -3.952 -0.822 1.00 0.00 C ATOM 0 H LEU A 11 13.720 -0.152 2.232 1.00 0.00 H new ATOM 0 HA LEU A 11 14.415 -2.785 3.045 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.844 -1.988 1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.281 -1.696 0.191 1.00 0.00 H new ATOM 0 HG LEU A 11 14.952 -4.148 0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 11 13.055 -5.649 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 11 13.334 -4.479 2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.986 -4.238 1.447 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.507 -5.007 -1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.453 -3.583 -0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.133 -3.386 -1.479 1.00 0.00 H new ATOM 179 N ILE A 12 16.894 -1.116 1.786 1.00 0.00 N ATOM 180 CA ILE A 12 18.342 -1.257 1.482 1.00 0.00 C ATOM 181 C ILE A 12 19.140 -1.483 2.767 1.00 0.00 C ATOM 182 O ILE A 12 19.947 -2.388 2.857 1.00 0.00 O ATOM 183 CB ILE A 12 18.824 0.021 0.806 1.00 0.00 C ATOM 184 CG1 ILE A 12 20.275 -0.145 0.375 1.00 0.00 C ATOM 185 CG2 ILE A 12 18.722 1.192 1.787 1.00 0.00 C ATOM 186 CD1 ILE A 12 20.635 1.004 -0.558 1.00 0.00 C ATOM 0 H ILE A 12 16.540 -0.160 1.820 1.00 0.00 H new ATOM 0 HA ILE A 12 18.491 -2.115 0.826 1.00 0.00 H new ATOM 0 HB ILE A 12 18.203 0.220 -0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 12 20.931 -0.146 1.245 1.00 0.00 H new ATOM 0 HG13 ILE A 12 20.413 -1.101 -0.130 1.00 0.00 H new ATOM 0 HG21 ILE A 12 19.067 2.105 1.301 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.685 1.317 2.098 1.00 0.00 H new ATOM 0 HG23 ILE A 12 19.341 0.990 2.661 1.00 0.00 H new ATOM 0 HD11 ILE A 12 21.672 0.902 -0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 12 19.983 0.982 -1.431 1.00 0.00 H new ATOM 0 HD13 ILE A 12 20.508 1.951 -0.034 1.00 0.00 H new ATOM 198 N ARG A 13 18.938 -0.658 3.751 1.00 0.00 N ATOM 199 CA ARG A 13 19.699 -0.806 5.022 1.00 0.00 C ATOM 200 C ARG A 13 19.068 -1.888 5.906 1.00 0.00 C ATOM 201 O ARG A 13 19.762 -2.688 6.502 1.00 0.00 O ATOM 202 CB ARG A 13 19.699 0.537 5.762 1.00 0.00 C ATOM 203 CG ARG A 13 18.462 1.347 5.356 1.00 0.00 C ATOM 204 CD ARG A 13 18.112 2.339 6.466 1.00 0.00 C ATOM 205 NE ARG A 13 19.367 2.875 7.067 1.00 0.00 N ATOM 206 CZ ARG A 13 20.076 3.758 6.418 1.00 0.00 C ATOM 207 NH1 ARG A 13 19.683 4.175 5.246 1.00 0.00 N ATOM 208 NH2 ARG A 13 21.178 4.222 6.941 1.00 0.00 N ATOM 0 H ARG A 13 18.275 0.117 3.732 1.00 0.00 H new ATOM 0 HA ARG A 13 20.722 -1.105 4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.700 0.370 6.839 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.605 1.094 5.525 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.653 1.880 4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.621 0.678 5.173 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.512 3.155 6.063 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.511 1.848 7.231 1.00 0.00 H new ATOM 0 HE ARG A 13 19.671 2.552 7.985 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.822 3.811 4.837 1.00 0.00 H new ATOM 0 HH12 ARG A 13 20.237 4.865 4.738 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.485 3.895 7.857 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.732 4.912 6.434 1.00 0.00 H new HETATM 222 N CGU A 14 17.767 -1.918 6.014 1.00 0.00 N HETATM 223 CA CGU A 14 17.129 -2.949 6.880 1.00 0.00 C HETATM 224 C CGU A 14 17.434 -4.346 6.323 1.00 0.00 C HETATM 225 O CGU A 14 17.404 -5.327 7.038 1.00 0.00 O HETATM 226 CB CGU A 14 15.607 -2.694 6.952 1.00 0.00 C HETATM 227 CG CGU A 14 14.815 -3.867 6.352 1.00 0.00 C HETATM 228 CD1 CGU A 14 14.718 -4.989 7.386 1.00 0.00 C HETATM 229 CD2 CGU A 14 13.394 -3.422 5.998 1.00 0.00 C HETATM 230 OE11 CGU A 14 14.198 -4.730 8.461 1.00 0.00 O HETATM 231 OE12 CGU A 14 15.161 -6.083 7.089 1.00 0.00 O HETATM 232 OE21 CGU A 14 13.215 -2.880 4.921 1.00 0.00 O HETATM 233 OE22 CGU A 14 12.506 -3.643 6.804 1.00 0.00 O HETATM 0 HG CGU A 14 15.328 -4.211 5.454 1.00 0.00 H new HETATM 0 HB3 CGU A 14 15.310 -2.545 7.990 1.00 0.00 H new HETATM 0 HB2 CGU A 14 15.364 -1.776 6.416 1.00 0.00 H new HETATM 0 HA CGU A 14 17.532 -2.889 7.891 1.00 0.00 H new ATOM 239 N LYS A 15 17.727 -4.445 5.053 1.00 0.00 N ATOM 240 CA LYS A 15 18.029 -5.782 4.467 1.00 0.00 C ATOM 241 C LYS A 15 19.461 -6.186 4.824 1.00 0.00 C ATOM 242 O LYS A 15 19.776 -7.353 4.942 1.00 0.00 O ATOM 243 CB LYS A 15 17.878 -5.721 2.943 1.00 0.00 C ATOM 244 CG LYS A 15 18.262 -7.076 2.324 1.00 0.00 C ATOM 245 CD LYS A 15 19.666 -6.992 1.715 1.00 0.00 C ATOM 246 CE LYS A 15 20.058 -8.359 1.151 1.00 0.00 C ATOM 247 NZ LYS A 15 21.488 -8.330 0.729 1.00 0.00 N ATOM 0 H LYS A 15 17.770 -3.662 4.400 1.00 0.00 H new ATOM 0 HA LYS A 15 17.334 -6.519 4.870 1.00 0.00 H new ATOM 0 HB2 LYS A 15 16.850 -5.470 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 15 18.513 -4.933 2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 15 18.233 -7.855 3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 15 17.539 -7.353 1.557 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.688 -6.241 0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.385 -6.679 2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.905 -9.132 1.904 1.00 0.00 H new ATOM 0 HE3 LYS A 15 19.422 -8.610 0.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.756 -9.259 0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.619 -7.602 -0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.088 -8.108 1.549 1.00 0.00 H new ATOM 261 N SER A 16 20.333 -5.231 5.000 1.00 0.00 N ATOM 262 CA SER A 16 21.742 -5.564 5.351 1.00 0.00 C ATOM 263 C SER A 16 21.795 -6.111 6.778 1.00 0.00 C ATOM 264 O SER A 16 22.191 -7.237 7.009 1.00 0.00 O ATOM 265 CB SER A 16 22.606 -4.306 5.254 1.00 0.00 C ATOM 266 OG SER A 16 22.218 -3.393 6.272 1.00 0.00 O ATOM 0 H SER A 16 20.130 -4.235 4.916 1.00 0.00 H new ATOM 0 HA SER A 16 22.120 -6.316 4.658 1.00 0.00 H new ATOM 0 HB2 SER A 16 23.659 -4.564 5.363 1.00 0.00 H new ATOM 0 HB3 SER A 16 22.490 -3.846 4.273 1.00 0.00 H new ATOM 0 HG SER A 16 21.381 -2.953 6.015 1.00 0.00 H new ATOM 272 N ASN A 17 21.397 -5.324 7.741 1.00 0.00 N ATOM 273 CA ASN A 17 21.422 -5.799 9.153 1.00 0.00 C ATOM 274 C ASN A 17 20.161 -6.618 9.438 1.00 0.00 C ATOM 275 O ASN A 17 20.141 -7.818 9.248 1.00 0.00 O ATOM 276 CB ASN A 17 21.476 -4.593 10.095 1.00 0.00 C ATOM 277 CG ASN A 17 20.561 -3.488 9.563 1.00 0.00 C ATOM 278 OD1 ASN A 17 21.011 -2.669 8.653 1.00 0.00 O flip ATOM 279 ND2 ASN A 17 19.426 -3.370 9.980 1.00 0.00 N flip ATOM 0 H ASN A 17 21.055 -4.372 7.610 1.00 0.00 H new ATOM 0 HA ASN A 17 22.302 -6.423 9.313 1.00 0.00 H new ATOM 0 HB2 ASN A 17 21.164 -4.887 11.097 1.00 0.00 H new ATOM 0 HB3 ASN A 17 22.499 -4.226 10.174 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.075 -4.011 10.692 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.824 -2.630 9.618 1.00 0.00 H new HETATM 286 N NH2 A 18 19.097 -6.013 9.890 1.00 0.00 N TER 289 NH2 A 18