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+ -152:sc= 0.397 (180deg=-0.137) USER MOD Single : A 6 GLN : amide:sc= -0.0556 K(o=-0.056,f=-1.1!) USER MOD Single : A 8 ASN : amide:sc= -0.234 X(o=-0.23,f=-0.089) 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 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.415 12.373 -3.854 1.00 0.00 N ATOM 2 CA GLY A 1 -4.341 11.712 -3.080 1.00 0.00 C ATOM 3 C GLY A 1 -4.911 10.949 -1.930 1.00 0.00 C ATOM 4 O GLY A 1 -4.341 9.955 -1.530 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.114 12.481 -4.843 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.277 11.793 -3.816 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.610 13.310 -3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.781 11.038 -3.728 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.637 12.459 -2.714 1.00 0.00 H new ATOM 10 N GLU A 2 -6.023 11.421 -1.422 1.00 0.00 N ATOM 11 CA GLU A 2 -6.707 10.759 -0.263 1.00 0.00 C ATOM 12 C GLU A 2 -7.011 9.276 -0.526 1.00 0.00 C ATOM 13 O GLU A 2 -6.875 8.450 0.355 1.00 0.00 O ATOM 14 CB GLU A 2 -8.019 11.509 0.028 1.00 0.00 C ATOM 15 CG GLU A 2 -7.701 12.954 0.465 1.00 0.00 C ATOM 16 CD GLU A 2 -9.017 13.687 0.772 1.00 0.00 C ATOM 17 OE1 GLU A 2 -9.583 14.206 -0.178 1.00 0.00 O ATOM 18 OE2 GLU A 2 -9.382 13.686 1.937 1.00 0.00 O ATOM 0 H GLU A 2 -6.497 12.255 -1.768 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.033 10.800 0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.650 11.517 -0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.578 10.996 0.811 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.059 12.948 1.346 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.156 13.474 -0.323 1.00 0.00 H new HETATM 25 N CGU A 3 -7.408 8.994 -1.740 1.00 0.00 N HETATM 26 CA CGU A 3 -7.740 7.597 -2.134 1.00 0.00 C HETATM 27 C CGU A 3 -6.462 6.751 -2.268 1.00 0.00 C HETATM 28 O CGU A 3 -6.507 5.537 -2.217 1.00 0.00 O HETATM 29 CB CGU A 3 -8.536 7.606 -3.487 1.00 0.00 C HETATM 30 CG CGU A 3 -8.207 8.780 -4.481 1.00 0.00 C HETATM 31 CD1 CGU A 3 -6.716 8.687 -4.871 1.00 0.00 C HETATM 32 CD2 CGU A 3 -8.874 10.102 -4.012 1.00 0.00 C HETATM 33 OE11 CGU A 3 -5.933 9.430 -4.307 1.00 0.00 O HETATM 34 OE12 CGU A 3 -6.447 7.862 -5.725 1.00 0.00 O HETATM 35 OE21 CGU A 3 -8.150 11.054 -3.767 1.00 0.00 O HETATM 36 OE22 CGU A 3 -10.092 10.088 -3.925 1.00 0.00 O HETATM 0 HG CGU A 3 -8.678 8.716 -5.462 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -8.351 6.662 -3.999 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -9.601 7.640 -3.257 1.00 0.00 H new HETATM 0 HA CGU A 3 -8.360 7.150 -1.357 1.00 0.00 H new HETATM 42 N CGU A 4 -5.357 7.434 -2.439 1.00 0.00 N HETATM 43 CA CGU A 4 -4.031 6.759 -2.580 1.00 0.00 C HETATM 44 C CGU A 4 -3.217 6.929 -1.286 1.00 0.00 C HETATM 45 O CGU A 4 -2.095 6.469 -1.201 1.00 0.00 O HETATM 46 CB CGU A 4 -3.259 7.382 -3.764 1.00 0.00 C HETATM 47 CG CGU A 4 -3.530 6.559 -5.058 1.00 0.00 C HETATM 48 CD1 CGU A 4 -3.105 7.425 -6.263 1.00 0.00 C HETATM 49 CD2 CGU A 4 -2.950 5.135 -4.873 1.00 0.00 C HETATM 50 OE11 CGU A 4 -3.756 8.438 -6.471 1.00 0.00 O HETATM 51 OE12 CGU A 4 -2.152 7.029 -6.914 1.00 0.00 O HETATM 52 OE21 CGU A 4 -1.739 5.041 -4.746 1.00 0.00 O HETATM 53 OE22 CGU A 4 -3.755 4.219 -4.869 1.00 0.00 O HETATM 0 HG CGU A 4 -4.576 6.343 -5.274 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -3.569 8.417 -3.908 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -2.191 7.396 -3.547 1.00 0.00 H new HETATM 0 HA CGU A 4 -4.187 5.696 -2.766 1.00 0.00 H new ATOM 59 N LEU A 5 -3.814 7.584 -0.319 1.00 0.00 N ATOM 60 CA LEU A 5 -3.136 7.828 0.988 1.00 0.00 C ATOM 61 C LEU A 5 -3.459 6.767 2.046 1.00 0.00 C ATOM 62 O LEU A 5 -2.612 5.964 2.393 1.00 0.00 O ATOM 63 CB LEU A 5 -3.561 9.237 1.496 1.00 0.00 C ATOM 64 CG LEU A 5 -2.564 10.324 0.995 1.00 0.00 C ATOM 65 CD1 LEU A 5 -3.219 11.719 1.107 1.00 0.00 C ATOM 66 CD2 LEU A 5 -1.293 10.311 1.872 1.00 0.00 C ATOM 0 H LEU A 5 -4.758 7.965 -0.384 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.060 7.771 0.826 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.566 9.468 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.595 9.242 2.585 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.304 10.112 -0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.520 12.478 0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.122 11.747 0.497 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.478 11.917 2.147 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.599 11.073 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.563 10.519 2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.819 9.331 1.811 1.00 0.00 H new ATOM 78 N GLN A 6 -4.678 6.797 2.518 1.00 0.00 N ATOM 79 CA GLN A 6 -5.129 5.822 3.566 1.00 0.00 C ATOM 80 C GLN A 6 -5.827 4.641 2.907 1.00 0.00 C ATOM 81 O GLN A 6 -5.631 3.499 3.271 1.00 0.00 O ATOM 82 CB GLN A 6 -6.109 6.522 4.573 1.00 0.00 C ATOM 83 CG GLN A 6 -6.538 7.948 4.110 1.00 0.00 C ATOM 84 CD GLN A 6 -7.818 8.406 4.828 1.00 0.00 C ATOM 85 OE1 GLN A 6 -8.654 7.618 5.228 1.00 0.00 O ATOM 86 NE2 GLN A 6 -8.009 9.683 5.010 1.00 0.00 N ATOM 0 H GLN A 6 -5.392 7.462 2.221 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.256 5.465 4.113 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -6.998 5.903 4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.630 6.591 5.550 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.733 8.655 4.310 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.703 7.949 3.032 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.316 10.355 4.680 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.851 10.010 5.483 1.00 0.00 H new HETATM 95 N CGU A 7 -6.631 4.993 1.942 1.00 0.00 N HETATM 96 CA CGU A 7 -7.419 3.997 1.163 1.00 0.00 C HETATM 97 C CGU A 7 -6.500 3.022 0.419 1.00 0.00 C HETATM 98 O CGU A 7 -6.876 1.891 0.179 1.00 0.00 O HETATM 99 CB CGU A 7 -8.300 4.787 0.203 1.00 0.00 C HETATM 100 CG CGU A 7 -9.533 5.424 0.923 1.00 0.00 C HETATM 101 CD1 CGU A 7 -9.123 6.205 2.192 1.00 0.00 C HETATM 102 CD2 CGU A 7 -10.651 4.361 1.006 1.00 0.00 C HETATM 103 OE11 CGU A 7 -9.065 5.579 3.238 1.00 0.00 O HETATM 104 OE12 CGU A 7 -8.889 7.392 2.039 1.00 0.00 O HETATM 105 OE21 CGU A 7 -11.557 4.459 0.196 1.00 0.00 O HETATM 106 OE22 CGU A 7 -10.538 3.508 1.876 1.00 0.00 O HETATM 0 HG CGU A 7 -9.987 6.235 0.354 1.00 0.00 H new HETATM 0 HB3 CGU A 7 -7.709 5.573 -0.266 1.00 0.00 H new HETATM 0 HB2 CGU A 7 -8.646 4.130 -0.594 1.00 0.00 H new HETATM 0 HA CGU A 7 -8.032 3.383 1.823 1.00 0.00 H new ATOM 112 N ASN A 8 -5.323 3.490 0.075 1.00 0.00 N ATOM 113 CA ASN A 8 -4.351 2.610 -0.648 1.00 0.00 C ATOM 114 C ASN A 8 -3.879 1.519 0.318 1.00 0.00 C ATOM 115 O ASN A 8 -3.561 0.420 -0.090 1.00 0.00 O ATOM 116 CB ASN A 8 -3.137 3.421 -1.112 1.00 0.00 C ATOM 117 CG ASN A 8 -2.234 2.532 -1.983 1.00 0.00 C ATOM 118 OD1 ASN A 8 -2.433 2.393 -3.173 1.00 0.00 O ATOM 119 ND2 ASN A 8 -1.230 1.911 -1.427 1.00 0.00 N ATOM 0 H ASN A 8 -4.995 4.438 0.262 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.837 2.174 -1.521 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.463 4.293 -1.678 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.581 3.790 -0.250 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.622 1.317 -1.991 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.053 2.020 -0.428 1.00 0.00 H new ATOM 126 N GLN A 9 -3.850 1.867 1.581 1.00 0.00 N ATOM 127 CA GLN A 9 -3.409 0.900 2.626 1.00 0.00 C ATOM 128 C GLN A 9 -4.425 -0.237 2.809 1.00 0.00 C ATOM 129 O GLN A 9 -4.123 -1.224 3.449 1.00 0.00 O ATOM 130 CB GLN A 9 -3.217 1.670 3.944 1.00 0.00 C ATOM 131 CG GLN A 9 -2.248 0.901 4.867 1.00 0.00 C ATOM 132 CD GLN A 9 -2.556 1.273 6.319 1.00 0.00 C ATOM 133 OE1 GLN A 9 -1.847 2.038 6.943 1.00 0.00 O ATOM 134 NE2 GLN A 9 -3.605 0.753 6.892 1.00 0.00 N ATOM 0 H GLN A 9 -4.115 2.787 1.932 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.471 0.439 2.316 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.824 2.666 3.739 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.178 1.802 4.441 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.359 -0.173 4.720 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.215 1.151 4.624 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.204 0.110 6.373 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.827 0.989 7.859 1.00 0.00 H new HETATM 143 N CGU A 10 -5.597 -0.067 2.249 1.00 0.00 N HETATM 144 CA CGU A 10 -6.644 -1.123 2.371 1.00 0.00 C HETATM 145 C CGU A 10 -6.485 -2.074 1.194 1.00 0.00 C HETATM 146 O CGU A 10 -6.398 -3.268 1.376 1.00 0.00 O HETATM 147 CB CGU A 10 -8.056 -0.477 2.345 1.00 0.00 C HETATM 148 CG CGU A 10 -8.501 -0.006 3.762 1.00 0.00 C HETATM 149 CD1 CGU A 10 -8.617 -1.248 4.680 1.00 0.00 C HETATM 150 CD2 CGU A 10 -7.653 1.226 4.163 1.00 0.00 C HETATM 151 OE11 CGU A 10 -7.723 -1.435 5.490 1.00 0.00 O HETATM 152 OE12 CGU A 10 -9.602 -1.951 4.521 1.00 0.00 O HETATM 153 OE21 CGU A 10 -8.136 2.319 3.916 1.00 0.00 O HETATM 154 OE22 CGU A 10 -6.574 1.018 4.695 1.00 0.00 O HETATM 0 HG CGU A 10 -9.508 0.404 3.839 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -8.055 0.373 1.663 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -8.778 -1.196 1.957 1.00 0.00 H new HETATM 0 HA CGU A 10 -6.533 -1.661 3.312 1.00 0.00 H new ATOM 160 N LEU A 11 -6.441 -1.519 0.014 1.00 0.00 N ATOM 161 CA LEU A 11 -6.287 -2.375 -1.200 1.00 0.00 C ATOM 162 C LEU A 11 -4.897 -3.032 -1.259 1.00 0.00 C ATOM 163 O LEU A 11 -4.734 -4.038 -1.920 1.00 0.00 O ATOM 164 CB LEU A 11 -6.534 -1.502 -2.462 1.00 0.00 C ATOM 165 CG LEU A 11 -5.616 -0.249 -2.493 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.242 -0.601 -3.126 1.00 0.00 C ATOM 167 CD2 LEU A 11 -6.314 0.867 -3.307 1.00 0.00 C ATOM 0 H LEU A 11 -6.504 -0.517 -0.163 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.018 -3.182 -1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.360 -2.101 -3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.577 -1.187 -2.486 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.441 0.099 -1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.610 0.287 -3.141 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.759 -1.381 -2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.391 -0.957 -4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.676 1.751 -3.334 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.493 0.518 -4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.265 1.120 -2.837 1.00 0.00 H new ATOM 179 N ILE A 12 -3.927 -2.467 -0.576 1.00 0.00 N ATOM 180 CA ILE A 12 -2.560 -3.081 -0.605 1.00 0.00 C ATOM 181 C ILE A 12 -2.503 -4.218 0.434 1.00 0.00 C ATOM 182 O ILE A 12 -1.611 -5.042 0.398 1.00 0.00 O ATOM 183 CB ILE A 12 -1.506 -1.968 -0.291 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.105 -2.383 -0.823 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.410 -1.683 1.224 1.00 0.00 C ATOM 186 CD1 ILE A 12 -0.055 -2.273 -2.362 1.00 0.00 C ATOM 0 H ILE A 12 -4.019 -1.623 -0.010 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.339 -3.502 -1.586 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.838 -1.059 -0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.661 -1.745 -0.382 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.118 -3.406 -0.518 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.668 -0.905 1.401 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.380 -1.351 1.594 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.114 -2.592 1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.933 -2.567 -2.716 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.807 -2.930 -2.798 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.255 -1.244 -2.660 1.00 0.00 H new ATOM 198 N ARG A 13 -3.462 -4.220 1.328 1.00 0.00 N ATOM 199 CA ARG A 13 -3.531 -5.268 2.393 1.00 0.00 C ATOM 200 C ARG A 13 -4.456 -6.410 1.963 1.00 0.00 C ATOM 201 O ARG A 13 -4.163 -7.575 2.151 1.00 0.00 O ATOM 202 CB ARG A 13 -4.076 -4.628 3.695 1.00 0.00 C ATOM 203 CG ARG A 13 -3.111 -4.847 4.869 1.00 0.00 C ATOM 204 CD ARG A 13 -3.076 -6.337 5.264 1.00 0.00 C ATOM 205 NE ARG A 13 -1.827 -6.918 4.694 1.00 0.00 N ATOM 206 CZ ARG A 13 -1.455 -8.143 4.963 1.00 0.00 C ATOM 207 NH1 ARG A 13 -2.182 -8.895 5.741 1.00 0.00 N ATOM 208 NH2 ARG A 13 -0.347 -8.567 4.429 1.00 0.00 N ATOM 0 H ARG A 13 -4.211 -3.529 1.365 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.533 -5.672 2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.229 -3.560 3.541 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.048 -5.058 3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.111 -4.514 4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.423 -4.245 5.722 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.091 -6.447 6.348 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.953 -6.857 4.878 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.248 -6.346 4.079 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.045 -8.529 6.143 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.888 -9.850 5.948 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.197 -7.950 3.825 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.022 -9.516 4.614 1.00 0.00 H new HETATM 222 N CGU A 14 -5.555 -6.001 1.389 1.00 0.00 N HETATM 223 CA CGU A 14 -6.601 -6.950 0.902 1.00 0.00 C HETATM 224 C CGU A 14 -6.441 -7.310 -0.582 1.00 0.00 C HETATM 225 O CGU A 14 -6.436 -8.478 -0.925 1.00 0.00 O HETATM 226 CB CGU A 14 -7.967 -6.287 1.179 1.00 0.00 C HETATM 227 CG CGU A 14 -8.100 -6.005 2.731 1.00 0.00 C HETATM 228 CD1 CGU A 14 -9.148 -6.975 3.297 1.00 0.00 C HETATM 229 CD2 CGU A 14 -8.268 -4.489 3.004 1.00 0.00 C HETATM 230 OE11 CGU A 14 -8.740 -8.065 3.661 1.00 0.00 O HETATM 231 OE12 CGU A 14 -10.297 -6.568 3.332 1.00 0.00 O HETATM 232 OE21 CGU A 14 -9.126 -3.899 2.368 1.00 0.00 O HETATM 233 OE22 CGU A 14 -7.527 -4.003 3.844 1.00 0.00 O HETATM 0 HG CGU A 14 -7.191 -6.222 3.292 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -8.054 -5.356 0.619 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -8.775 -6.937 0.844 1.00 0.00 H new HETATM 0 HA CGU A 14 -6.509 -7.900 1.429 1.00 0.00 H new ATOM 239 N LYS A 15 -6.311 -6.308 -1.419 1.00 0.00 N ATOM 240 CA LYS A 15 -6.149 -6.553 -2.892 1.00 0.00 C ATOM 241 C LYS A 15 -4.666 -6.824 -3.232 1.00 0.00 C ATOM 242 O LYS A 15 -4.165 -6.414 -4.260 1.00 0.00 O ATOM 243 CB LYS A 15 -6.683 -5.299 -3.644 1.00 0.00 C ATOM 244 CG LYS A 15 -7.527 -5.732 -4.860 1.00 0.00 C ATOM 245 CD LYS A 15 -8.157 -4.485 -5.526 1.00 0.00 C ATOM 246 CE LYS A 15 -9.354 -3.984 -4.691 1.00 0.00 C ATOM 247 NZ LYS A 15 -10.215 -3.096 -5.520 1.00 0.00 N ATOM 0 H LYS A 15 -6.310 -5.325 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.713 -7.433 -3.200 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.286 -4.691 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.849 -4.679 -3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.903 -6.264 -5.578 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.309 -6.423 -4.545 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.411 -3.695 -5.616 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.486 -4.730 -6.536 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.935 -4.832 -4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.996 -3.443 -3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.019 -2.762 -4.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.659 -2.280 -5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.569 -3.625 -6.343 1.00 0.00 H new ATOM 261 N SER A 16 -4.013 -7.523 -2.337 1.00 0.00 N ATOM 262 CA SER A 16 -2.570 -7.879 -2.504 1.00 0.00 C ATOM 263 C SER A 16 -2.261 -9.123 -1.661 1.00 0.00 C ATOM 264 O SER A 16 -1.393 -9.903 -2.007 1.00 0.00 O ATOM 265 CB SER A 16 -1.700 -6.699 -2.032 1.00 0.00 C ATOM 266 OG SER A 16 -0.634 -6.632 -2.966 1.00 0.00 O ATOM 0 H SER A 16 -4.432 -7.871 -1.475 1.00 0.00 H new ATOM 0 HA SER A 16 -2.355 -8.088 -3.552 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.270 -5.770 -2.016 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.329 -6.862 -1.020 1.00 0.00 H new ATOM 0 HG SER A 16 -0.035 -5.894 -2.726 1.00 0.00 H new ATOM 272 N ASN A 17 -2.988 -9.258 -0.575 1.00 0.00 N ATOM 273 CA ASN A 17 -2.834 -10.409 0.374 1.00 0.00 C ATOM 274 C ASN A 17 -1.445 -10.407 1.034 1.00 0.00 C ATOM 275 O ASN A 17 -0.438 -10.706 0.425 1.00 0.00 O ATOM 276 CB ASN A 17 -3.062 -11.750 -0.405 1.00 0.00 C ATOM 277 CG ASN A 17 -4.242 -12.508 0.215 1.00 0.00 C ATOM 278 OD1 ASN A 17 -4.069 -13.411 1.011 1.00 0.00 O ATOM 279 ND2 ASN A 17 -5.455 -12.170 -0.124 1.00 0.00 N ATOM 0 H ASN A 17 -3.709 -8.591 -0.298 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.575 -10.311 1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.261 -11.543 -1.456 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.162 -12.363 -0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.253 -12.662 0.278 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.606 -11.413 -0.791 1.00 0.00 H new HETATM 286 N NH2 A 18 -1.353 -10.072 2.290 1.00 0.00 N TER 289 NH2 A 18