USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, 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 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+ -125:sc= 0.144 (180deg=-1.49!) USER MOD Single : A 6 GLN : amide:sc= -0.263 K(o=-0.26,f=-0.88) USER MOD Single : A 8 ASN : amide:sc= -2.86! C(o=-2.9!,f=-5.8!) 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 25:sc= 1.11 USER MOD Single : A 17 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.541 10.924 -1.095 1.00 0.00 N ATOM 2 CA GLY A 1 1.649 11.196 0.360 1.00 0.00 C ATOM 3 C GLY A 1 0.695 10.328 1.114 1.00 0.00 C ATOM 4 O GLY A 1 0.060 9.471 0.537 1.00 0.00 O ATOM 0 H1 GLY A 1 2.478 10.679 -1.473 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.886 10.131 -1.252 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.182 11.771 -1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.668 11.010 0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.434 12.246 0.559 1.00 0.00 H new ATOM 10 N GLU A 2 0.604 10.567 2.397 1.00 0.00 N ATOM 11 CA GLU A 2 -0.315 9.762 3.265 1.00 0.00 C ATOM 12 C GLU A 2 -1.788 10.179 3.157 1.00 0.00 C ATOM 13 O GLU A 2 -2.665 9.355 3.338 1.00 0.00 O ATOM 14 CB GLU A 2 0.154 9.893 4.736 1.00 0.00 C ATOM 15 CG GLU A 2 1.695 9.713 4.855 1.00 0.00 C ATOM 16 CD GLU A 2 2.165 8.470 4.068 1.00 0.00 C ATOM 17 OE1 GLU A 2 1.888 7.384 4.549 1.00 0.00 O ATOM 18 OE2 GLU A 2 2.771 8.677 3.028 1.00 0.00 O ATOM 0 H GLU A 2 1.130 11.291 2.887 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.264 8.730 2.919 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.132 10.870 5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.350 9.146 5.349 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.200 10.601 4.475 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.974 9.612 5.904 1.00 0.00 H new HETATM 25 N CGU A 3 -2.023 11.436 2.866 1.00 0.00 N HETATM 26 CA CGU A 3 -3.428 11.943 2.741 1.00 0.00 C HETATM 27 C CGU A 3 -4.209 11.183 1.658 1.00 0.00 C HETATM 28 O CGU A 3 -5.407 11.002 1.762 1.00 0.00 O HETATM 29 CB CGU A 3 -3.354 13.487 2.437 1.00 0.00 C HETATM 30 CG CGU A 3 -3.595 13.880 0.927 1.00 0.00 C HETATM 31 CD1 CGU A 3 -2.786 15.156 0.630 1.00 0.00 C HETATM 32 CD2 CGU A 3 -5.107 13.887 0.619 1.00 0.00 C HETATM 33 OE11 CGU A 3 -1.795 15.030 -0.071 1.00 0.00 O HETATM 34 OE12 CGU A 3 -3.207 16.190 1.122 1.00 0.00 O HETATM 35 OE21 CGU A 3 -5.485 13.129 -0.261 1.00 0.00 O HETATM 36 OE22 CGU A 3 -5.801 14.649 1.273 1.00 0.00 O HETATM 0 HG CGU A 3 -3.215 13.145 0.217 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -4.093 13.999 3.053 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -2.374 13.856 2.741 1.00 0.00 H new HETATM 0 HA CGU A 3 -3.971 11.775 3.671 1.00 0.00 H new HETATM 42 N CGU A 4 -3.482 10.767 0.652 1.00 0.00 N HETATM 43 CA CGU A 4 -4.063 10.013 -0.499 1.00 0.00 C HETATM 44 C CGU A 4 -3.724 8.514 -0.458 1.00 0.00 C HETATM 45 O CGU A 4 -4.323 7.750 -1.186 1.00 0.00 O HETATM 46 CB CGU A 4 -3.526 10.630 -1.801 1.00 0.00 C HETATM 47 CG CGU A 4 -1.960 10.651 -1.761 1.00 0.00 C HETATM 48 CD1 CGU A 4 -1.429 9.897 -2.992 1.00 0.00 C HETATM 49 CD2 CGU A 4 -1.507 12.092 -1.440 1.00 0.00 C HETATM 50 OE11 CGU A 4 -0.922 10.568 -3.875 1.00 0.00 O HETATM 51 OE12 CGU A 4 -1.560 8.682 -2.975 1.00 0.00 O HETATM 52 OE21 CGU A 4 -1.034 12.274 -0.330 1.00 0.00 O HETATM 53 OE22 CGU A 4 -1.655 12.932 -2.312 1.00 0.00 O HETATM 0 HG CGU A 4 -1.489 10.090 -0.954 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -3.871 10.053 -2.659 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -3.911 11.642 -1.922 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.149 10.091 -0.443 1.00 0.00 H new ATOM 59 N LEU A 5 -2.782 8.135 0.375 1.00 0.00 N ATOM 60 CA LEU A 5 -2.390 6.688 0.477 1.00 0.00 C ATOM 61 C LEU A 5 -3.202 5.943 1.544 1.00 0.00 C ATOM 62 O LEU A 5 -3.254 4.728 1.528 1.00 0.00 O ATOM 63 CB LEU A 5 -0.889 6.580 0.826 1.00 0.00 C ATOM 64 CG LEU A 5 -0.015 6.665 -0.458 1.00 0.00 C ATOM 65 CD1 LEU A 5 1.472 6.740 -0.045 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.231 5.415 -1.351 1.00 0.00 C ATOM 0 H LEU A 5 -2.266 8.765 0.990 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.595 6.227 -0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.612 7.380 1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.697 5.638 1.340 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.301 7.552 -1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.095 6.800 -0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.634 7.625 0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.737 5.848 0.523 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.389 5.494 -2.244 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.045 4.519 -0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.280 5.353 -1.642 1.00 0.00 H new ATOM 78 N GLN A 6 -3.807 6.686 2.437 1.00 0.00 N ATOM 79 CA GLN A 6 -4.629 6.066 3.528 1.00 0.00 C ATOM 80 C GLN A 6 -5.703 5.138 2.936 1.00 0.00 C ATOM 81 O GLN A 6 -5.964 4.072 3.458 1.00 0.00 O ATOM 82 CB GLN A 6 -5.287 7.198 4.357 1.00 0.00 C ATOM 83 CG GLN A 6 -6.039 8.198 3.444 1.00 0.00 C ATOM 84 CD GLN A 6 -6.369 9.467 4.234 1.00 0.00 C ATOM 85 OE1 GLN A 6 -5.494 10.195 4.659 1.00 0.00 O ATOM 86 NE2 GLN A 6 -7.618 9.769 4.453 1.00 0.00 N ATOM 0 H GLN A 6 -3.768 7.705 2.459 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.988 5.464 4.172 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.982 6.767 5.078 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.523 7.726 4.927 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.426 8.446 2.577 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.955 7.744 3.067 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.359 9.163 4.100 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.855 10.611 4.978 1.00 0.00 H new HETATM 95 N CGU A 7 -6.285 5.590 1.855 1.00 0.00 N HETATM 96 CA CGU A 7 -7.347 4.803 1.154 1.00 0.00 C HETATM 97 C CGU A 7 -6.703 3.587 0.473 1.00 0.00 C HETATM 98 O CGU A 7 -7.292 2.527 0.405 1.00 0.00 O HETATM 99 CB CGU A 7 -8.033 5.700 0.101 1.00 0.00 C HETATM 100 CG CGU A 7 -6.952 6.404 -0.812 1.00 0.00 C HETATM 101 CD1 CGU A 7 -7.165 7.923 -0.650 1.00 0.00 C HETATM 102 CD2 CGU A 7 -6.867 5.747 -2.217 1.00 0.00 C HETATM 103 OE11 CGU A 7 -6.762 8.406 0.396 1.00 0.00 O HETATM 104 OE12 CGU A 7 -7.711 8.515 -1.566 1.00 0.00 O HETATM 105 OE21 CGU A 7 -6.443 6.463 -3.109 1.00 0.00 O HETATM 106 OE22 CGU A 7 -7.210 4.582 -2.345 1.00 0.00 O HETATM 0 HG CGU A 7 -5.916 6.247 -0.513 1.00 0.00 H new HETATM 0 HB3 CGU A 7 -8.704 5.101 -0.515 1.00 0.00 H new HETATM 0 HB2 CGU A 7 -8.644 6.453 0.598 1.00 0.00 H new HETATM 0 HA CGU A 7 -8.094 4.460 1.870 1.00 0.00 H new ATOM 112 N ASN A 8 -5.500 3.790 -0.012 1.00 0.00 N ATOM 113 CA ASN A 8 -4.751 2.695 -0.699 1.00 0.00 C ATOM 114 C ASN A 8 -4.278 1.658 0.332 1.00 0.00 C ATOM 115 O ASN A 8 -3.906 0.555 -0.020 1.00 0.00 O ATOM 116 CB ASN A 8 -3.534 3.293 -1.433 1.00 0.00 C ATOM 117 CG ASN A 8 -4.005 4.282 -2.505 1.00 0.00 C ATOM 118 OD1 ASN A 8 -3.777 5.471 -2.419 1.00 0.00 O ATOM 119 ND2 ASN A 8 -4.666 3.838 -3.537 1.00 0.00 N ATOM 0 H ASN A 8 -5.002 4.679 0.041 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.406 2.204 -1.419 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.881 3.799 -0.721 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.948 2.497 -1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.983 4.487 -4.257 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.866 2.842 -3.624 1.00 0.00 H new ATOM 126 N GLN A 9 -4.308 2.052 1.582 1.00 0.00 N ATOM 127 CA GLN A 9 -3.876 1.148 2.690 1.00 0.00 C ATOM 128 C GLN A 9 -4.862 -0.012 2.901 1.00 0.00 C ATOM 129 O GLN A 9 -4.545 -0.963 3.590 1.00 0.00 O ATOM 130 CB GLN A 9 -3.757 1.984 3.981 1.00 0.00 C ATOM 131 CG GLN A 9 -2.663 1.393 4.892 1.00 0.00 C ATOM 132 CD GLN A 9 -2.701 2.101 6.252 1.00 0.00 C ATOM 133 OE1 GLN A 9 -2.949 1.495 7.275 1.00 0.00 O ATOM 134 NE2 GLN A 9 -2.462 3.383 6.307 1.00 0.00 N ATOM 0 H GLN A 9 -4.618 2.976 1.884 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.915 0.706 2.428 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.517 3.018 3.734 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.712 1.996 4.506 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.821 0.322 5.022 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.683 1.518 4.431 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.253 3.900 5.453 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.484 3.868 7.204 1.00 0.00 H new HETATM 143 N CGU A 10 -6.024 0.100 2.307 1.00 0.00 N HETATM 144 CA CGU A 10 -7.054 -0.972 2.447 1.00 0.00 C HETATM 145 C CGU A 10 -6.970 -1.939 1.278 1.00 0.00 C HETATM 146 O CGU A 10 -7.295 -3.094 1.444 1.00 0.00 O HETATM 147 CB CGU A 10 -8.469 -0.332 2.496 1.00 0.00 C HETATM 148 CG CGU A 10 -9.353 -1.001 3.592 1.00 0.00 C HETATM 149 CD1 CGU A 10 -10.677 -0.215 3.656 1.00 0.00 C HETATM 150 CD2 CGU A 10 -9.395 -2.532 3.371 1.00 0.00 C HETATM 151 OE11 CGU A 10 -11.532 -0.514 2.838 1.00 0.00 O HETATM 152 OE12 CGU A 10 -10.763 0.644 4.521 1.00 0.00 O HETATM 153 OE21 CGU A 10 -9.965 -2.938 2.370 1.00 0.00 O HETATM 154 OE22 CGU A 10 -8.850 -3.214 4.222 1.00 0.00 O HETATM 0 HG CGU A 10 -8.952 -0.938 4.603 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -8.381 0.736 2.698 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -8.951 -0.434 1.524 1.00 0.00 H new HETATM 0 HA CGU A 10 -6.870 -1.520 3.371 1.00 0.00 H new ATOM 160 N LEU A 11 -6.553 -1.471 0.131 1.00 0.00 N ATOM 161 CA LEU A 11 -6.455 -2.403 -1.033 1.00 0.00 C ATOM 162 C LEU A 11 -5.061 -3.037 -1.037 1.00 0.00 C ATOM 163 O LEU A 11 -4.847 -4.026 -1.706 1.00 0.00 O ATOM 164 CB LEU A 11 -6.707 -1.624 -2.357 1.00 0.00 C ATOM 165 CG LEU A 11 -5.771 -0.392 -2.537 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.399 -0.823 -3.125 1.00 0.00 C ATOM 167 CD2 LEU A 11 -6.455 0.607 -3.501 1.00 0.00 C ATOM 0 H LEU A 11 -6.281 -0.505 -0.050 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.208 -3.186 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.570 -2.301 -3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.744 -1.290 -2.382 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.596 0.071 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.762 0.054 -3.242 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.920 -1.532 -2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.551 -1.293 -4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.813 1.477 -3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.625 0.125 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.409 0.923 -3.080 1.00 0.00 H new ATOM 179 N ILE A 12 -4.144 -2.464 -0.292 1.00 0.00 N ATOM 180 CA ILE A 12 -2.770 -3.046 -0.261 1.00 0.00 C ATOM 181 C ILE A 12 -2.756 -4.279 0.653 1.00 0.00 C ATOM 182 O ILE A 12 -1.988 -5.192 0.415 1.00 0.00 O ATOM 183 CB ILE A 12 -1.768 -1.960 0.248 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.320 -2.390 -0.121 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.881 -1.753 1.776 1.00 0.00 C ATOM 186 CD1 ILE A 12 0.642 -1.198 0.032 1.00 0.00 C ATOM 0 H ILE A 12 -4.286 -1.635 0.284 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.470 -3.359 -1.261 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.013 -1.013 -0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.001 -3.210 0.523 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.292 -2.760 -1.146 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.169 -0.991 2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.892 -1.432 2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.661 -2.690 2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.653 -1.511 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.329 -0.391 -0.630 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.626 -0.847 1.064 1.00 0.00 H new ATOM 198 N ARG A 13 -3.600 -4.277 1.663 1.00 0.00 N ATOM 199 CA ARG A 13 -3.636 -5.453 2.593 1.00 0.00 C ATOM 200 C ARG A 13 -4.206 -6.689 1.880 1.00 0.00 C ATOM 201 O ARG A 13 -3.732 -7.788 2.096 1.00 0.00 O ATOM 202 CB ARG A 13 -4.506 -5.104 3.834 1.00 0.00 C ATOM 203 CG ARG A 13 -5.936 -4.713 3.417 1.00 0.00 C ATOM 204 CD ARG A 13 -6.929 -5.851 3.699 1.00 0.00 C ATOM 205 NE ARG A 13 -8.180 -5.566 2.928 1.00 0.00 N ATOM 206 CZ ARG A 13 -9.250 -6.309 3.051 1.00 0.00 C ATOM 207 NH1 ARG A 13 -9.255 -7.341 3.855 1.00 0.00 N ATOM 208 NH2 ARG A 13 -10.303 -5.991 2.352 1.00 0.00 N ATOM 0 H ARG A 13 -4.254 -3.525 1.880 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.620 -5.682 2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.542 -5.959 4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.047 -4.283 4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.243 -3.817 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.953 -4.467 2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.506 -6.810 3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.144 -5.916 4.766 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.199 -4.771 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.420 -7.573 4.393 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.094 -7.914 3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.278 -5.182 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.152 -6.551 2.426 1.00 0.00 H new HETATM 222 N CGU A 14 -5.203 -6.477 1.052 1.00 0.00 N HETATM 223 CA CGU A 14 -5.815 -7.627 0.316 1.00 0.00 C HETATM 224 C CGU A 14 -4.943 -7.989 -0.887 1.00 0.00 C HETATM 225 O CGU A 14 -4.925 -9.130 -1.308 1.00 0.00 O HETATM 226 CB CGU A 14 -7.266 -7.256 -0.152 1.00 0.00 C HETATM 227 CG CGU A 14 -7.390 -5.962 -1.027 1.00 0.00 C HETATM 228 CD1 CGU A 14 -8.813 -5.420 -0.779 1.00 0.00 C HETATM 229 CD2 CGU A 14 -6.984 -6.183 -2.511 1.00 0.00 C HETATM 230 OE11 CGU A 14 -9.673 -5.791 -1.560 1.00 0.00 O HETATM 231 OE12 CGU A 14 -8.973 -4.670 0.165 1.00 0.00 O HETATM 232 OE21 CGU A 14 -6.823 -7.314 -2.942 1.00 0.00 O HETATM 233 OE22 CGU A 14 -6.862 -5.155 -3.155 1.00 0.00 O HETATM 0 HG CGU A 14 -6.669 -5.198 -0.735 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -7.670 -8.095 -0.718 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -7.893 -7.136 0.732 1.00 0.00 H new HETATM 0 HA CGU A 14 -5.876 -8.489 0.981 1.00 0.00 H new ATOM 239 N LYS A 15 -4.245 -7.006 -1.404 1.00 0.00 N ATOM 240 CA LYS A 15 -3.354 -7.241 -2.582 1.00 0.00 C ATOM 241 C LYS A 15 -1.913 -7.484 -2.101 1.00 0.00 C ATOM 242 O LYS A 15 -0.966 -7.262 -2.834 1.00 0.00 O ATOM 243 CB LYS A 15 -3.420 -6.003 -3.511 1.00 0.00 C ATOM 244 CG LYS A 15 -3.191 -6.421 -4.989 1.00 0.00 C ATOM 245 CD LYS A 15 -4.542 -6.796 -5.669 1.00 0.00 C ATOM 246 CE LYS A 15 -4.662 -8.325 -5.835 1.00 0.00 C ATOM 247 NZ LYS A 15 -6.098 -8.704 -5.955 1.00 0.00 N ATOM 0 H LYS A 15 -4.255 -6.047 -1.058 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.683 -8.121 -3.134 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.390 -5.516 -3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.666 -5.275 -3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.718 -5.604 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.509 -7.270 -5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.373 -6.424 -5.069 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.611 -6.313 -6.644 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.115 -8.649 -6.720 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.212 -8.830 -4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.177 -9.735 -6.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.608 -8.409 -5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.513 -8.233 -6.784 1.00 0.00 H new ATOM 261 N SER A 16 -1.791 -7.935 -0.876 1.00 0.00 N ATOM 262 CA SER A 16 -0.445 -8.213 -0.287 1.00 0.00 C ATOM 263 C SER A 16 0.189 -9.398 -1.035 1.00 0.00 C ATOM 264 O SER A 16 -0.106 -10.544 -0.757 1.00 0.00 O ATOM 265 CB SER A 16 -0.618 -8.547 1.207 1.00 0.00 C ATOM 266 OG SER A 16 -0.875 -7.288 1.812 1.00 0.00 O ATOM 0 H SER A 16 -2.576 -8.124 -0.253 1.00 0.00 H new ATOM 0 HA SER A 16 0.206 -7.344 -0.384 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.441 -9.243 1.368 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.278 -9.012 1.618 1.00 0.00 H new ATOM 0 HG SER A 16 -1.254 -6.676 1.146 1.00 0.00 H new ATOM 272 N ASN A 17 1.043 -9.066 -1.971 1.00 0.00 N ATOM 273 CA ASN A 17 1.747 -10.102 -2.794 1.00 0.00 C ATOM 274 C ASN A 17 3.216 -9.707 -2.994 1.00 0.00 C ATOM 275 O ASN A 17 3.564 -8.546 -3.066 1.00 0.00 O ATOM 276 CB ASN A 17 1.042 -10.218 -4.161 1.00 0.00 C ATOM 277 CG ASN A 17 -0.445 -10.546 -3.953 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.316 -9.743 -4.222 1.00 0.00 O ATOM 279 ND2 ASN A 17 -0.773 -11.714 -3.477 1.00 0.00 N ATOM 0 H ASN A 17 1.287 -8.104 -2.205 1.00 0.00 H new ATOM 0 HA ASN A 17 1.713 -11.063 -2.280 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.144 -9.284 -4.714 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.515 -10.996 -4.760 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.755 -11.948 -3.333 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.048 -12.394 -3.249 1.00 0.00 H new HETATM 286 N NH2 A 18 4.114 -10.650 -3.091 1.00 0.00 N TER 289 NH2 A 18