USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, 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 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+ -146:sc= 0.00217 (180deg=0) USER MOD Single : A 6 GLN : amide:sc=-0.00801 K(o=-0.008,f=-1.9!) USER MOD Single : A 8 ASN :FLIP amide:sc= -4.28! C(o=-7.8!,f=-4.3!) USER MOD Single : A 9 GLN : amide:sc= -0.0691 X(o=-0.069,f=-0.41) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -22:sc= 0.0718 USER MOD Single : A 17 ASN : amide:sc= -2.73! C(o=-2.7!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.725 -0.686 -8.948 1.00 0.00 N ATOM 2 CA GLY A 1 10.387 0.261 -9.890 1.00 0.00 C ATOM 3 C GLY A 1 10.745 1.551 -9.148 1.00 0.00 C ATOM 4 O GLY A 1 11.308 1.523 -8.073 1.00 0.00 O ATOM 0 H1 GLY A 1 9.985 -1.662 -9.197 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.034 -0.482 -7.976 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.693 -0.576 -9.013 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.286 -0.193 -10.307 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.724 0.482 -10.726 1.00 0.00 H new ATOM 10 N GLU A 2 10.422 2.681 -9.714 1.00 0.00 N ATOM 11 CA GLU A 2 10.745 3.970 -9.041 1.00 0.00 C ATOM 12 C GLU A 2 10.226 3.939 -7.602 1.00 0.00 C ATOM 13 O GLU A 2 10.802 4.530 -6.710 1.00 0.00 O ATOM 14 CB GLU A 2 10.080 5.121 -9.798 1.00 0.00 C ATOM 15 CG GLU A 2 10.528 5.096 -11.260 1.00 0.00 C ATOM 16 CD GLU A 2 12.011 5.462 -11.346 1.00 0.00 C ATOM 17 OE1 GLU A 2 12.407 6.406 -10.682 1.00 0.00 O ATOM 18 OE2 GLU A 2 12.725 4.792 -12.074 1.00 0.00 O ATOM 0 H GLU A 2 9.948 2.767 -10.613 1.00 0.00 H new ATOM 0 HA GLU A 2 11.825 4.115 -9.034 1.00 0.00 H new ATOM 0 HB2 GLU A 2 8.995 5.032 -9.737 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.347 6.074 -9.341 1.00 0.00 H new ATOM 0 HG2 GLU A 2 10.362 4.106 -11.685 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.935 5.799 -11.845 1.00 0.00 H new HETATM 25 N CGU A 3 9.140 3.253 -7.368 1.00 0.00 N HETATM 26 CA CGU A 3 8.584 3.185 -5.988 1.00 0.00 C HETATM 27 C CGU A 3 9.669 2.690 -5.027 1.00 0.00 C HETATM 28 O CGU A 3 9.861 3.234 -3.958 1.00 0.00 O HETATM 29 CB CGU A 3 7.396 2.217 -5.965 1.00 0.00 C HETATM 30 CG CGU A 3 6.937 1.986 -4.522 1.00 0.00 C HETATM 31 CD1 CGU A 3 6.694 3.330 -3.832 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.628 1.194 -4.522 1.00 0.00 C HETATM 33 OE11 CGU A 3 7.656 3.914 -3.360 1.00 0.00 O HETATM 34 OE12 CGU A 3 5.550 3.753 -3.787 1.00 0.00 O HETATM 35 OE21 CGU A 3 5.564 0.193 -3.826 1.00 0.00 O HETATM 36 OE22 CGU A 3 4.712 1.601 -5.218 1.00 0.00 O HETATM 0 HG CGU A 3 7.711 1.432 -3.990 1.00 0.00 H new HETATM 0 HB3 CGU A 3 6.575 2.622 -6.556 1.00 0.00 H new HETATM 0 HB2 CGU A 3 7.680 1.269 -6.421 1.00 0.00 H new HETATM 0 HA CGU A 3 8.250 4.175 -5.679 1.00 0.00 H new HETATM 42 N CGU A 4 10.380 1.661 -5.400 1.00 0.00 N HETATM 43 CA CGU A 4 11.450 1.132 -4.508 1.00 0.00 C HETATM 44 C CGU A 4 12.359 2.283 -4.065 1.00 0.00 C HETATM 45 O CGU A 4 13.014 2.208 -3.046 1.00 0.00 O HETATM 46 CB CGU A 4 12.274 0.081 -5.267 1.00 0.00 C HETATM 47 CG CGU A 4 11.903 -1.325 -4.784 1.00 0.00 C HETATM 48 CD1 CGU A 4 12.346 -1.504 -3.331 1.00 0.00 C HETATM 49 CD2 CGU A 4 10.387 -1.516 -4.864 1.00 0.00 C HETATM 50 OE11 CGU A 4 11.831 -2.399 -2.682 1.00 0.00 O HETATM 51 OE12 CGU A 4 13.194 -0.744 -2.892 1.00 0.00 O HETATM 52 OE21 CGU A 4 9.909 -2.518 -4.358 1.00 0.00 O HETATM 53 OE22 CGU A 4 9.729 -0.660 -5.431 1.00 0.00 O HETATM 0 HN2 CGU A 4 9.682 1.028 -5.790 1.00 0.00 H new HETATM 0 HG CGU A 4 12.402 -2.059 -5.417 1.00 0.00 H new HETATM 0 HB3 CGU A 4 12.090 0.167 -6.338 1.00 0.00 H new HETATM 0 HB2 CGU A 4 13.338 0.259 -5.111 1.00 0.00 H new HETATM 0 HA CGU A 4 11.000 0.670 -3.629 1.00 0.00 H new ATOM 59 N LEU A 5 12.405 3.343 -4.823 1.00 0.00 N ATOM 60 CA LEU A 5 13.274 4.493 -4.443 1.00 0.00 C ATOM 61 C LEU A 5 12.834 5.037 -3.082 1.00 0.00 C ATOM 62 O LEU A 5 13.647 5.433 -2.270 1.00 0.00 O ATOM 63 CB LEU A 5 13.156 5.595 -5.501 1.00 0.00 C ATOM 64 CG LEU A 5 14.329 6.578 -5.363 1.00 0.00 C ATOM 65 CD1 LEU A 5 15.539 6.057 -6.145 1.00 0.00 C ATOM 66 CD2 LEU A 5 13.920 7.943 -5.923 1.00 0.00 C ATOM 0 H LEU A 5 11.879 3.463 -5.689 1.00 0.00 H new ATOM 0 HA LEU A 5 14.310 4.161 -4.382 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.154 5.155 -6.498 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.210 6.124 -5.384 1.00 0.00 H new ATOM 0 HG LEU A 5 14.591 6.674 -4.309 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.367 6.758 -6.043 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.836 5.085 -5.751 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.276 5.957 -7.198 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.752 8.640 -5.825 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.655 7.840 -6.975 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.062 8.322 -5.368 1.00 0.00 H new ATOM 78 N GLN A 6 11.557 5.058 -2.822 1.00 0.00 N ATOM 79 CA GLN A 6 11.076 5.572 -1.509 1.00 0.00 C ATOM 80 C GLN A 6 11.328 4.516 -0.435 1.00 0.00 C ATOM 81 O GLN A 6 11.921 4.788 0.589 1.00 0.00 O ATOM 82 CB GLN A 6 9.578 5.875 -1.594 1.00 0.00 C ATOM 83 CG GLN A 6 9.121 6.560 -0.304 1.00 0.00 C ATOM 84 CD GLN A 6 7.715 7.131 -0.498 1.00 0.00 C ATOM 85 OE1 GLN A 6 7.219 7.187 -1.605 1.00 0.00 O ATOM 86 NE2 GLN A 6 7.048 7.557 0.539 1.00 0.00 N ATOM 0 H GLN A 6 10.827 4.742 -3.460 1.00 0.00 H new ATOM 0 HA GLN A 6 11.611 6.487 -1.254 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.374 6.517 -2.451 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.018 4.953 -1.746 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.124 5.846 0.520 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.815 7.357 -0.038 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.465 7.510 1.468 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.109 7.937 0.420 1.00 0.00 H new HETATM 95 N CGU A 7 10.888 3.308 -0.662 1.00 0.00 N HETATM 96 CA CGU A 7 11.114 2.237 0.345 1.00 0.00 C HETATM 97 C CGU A 7 12.614 1.968 0.459 1.00 0.00 C HETATM 98 O CGU A 7 13.110 1.600 1.505 1.00 0.00 O HETATM 99 CB CGU A 7 10.400 0.957 -0.095 1.00 0.00 C HETATM 100 CG CGU A 7 8.888 1.132 0.061 1.00 0.00 C HETATM 101 CD1 CGU A 7 8.190 -0.209 -0.176 1.00 0.00 C HETATM 102 CD2 CGU A 7 8.379 2.140 -0.970 1.00 0.00 C HETATM 103 OE11 CGU A 7 8.298 -0.724 -1.277 1.00 0.00 O HETATM 104 OE12 CGU A 7 7.559 -0.697 0.746 1.00 0.00 O HETATM 105 OE21 CGU A 7 7.481 2.896 -0.637 1.00 0.00 O HETATM 106 OE22 CGU A 7 8.895 2.139 -2.076 1.00 0.00 O HETATM 0 HG CGU A 7 8.673 1.490 1.068 1.00 0.00 H new HETATM 0 HB3 CGU A 7 10.645 0.731 -1.133 1.00 0.00 H new HETATM 0 HB2 CGU A 7 10.742 0.113 0.504 1.00 0.00 H new HETATM 0 HA CGU A 7 10.720 2.554 1.311 1.00 0.00 H new ATOM 112 N ASN A 8 13.341 2.153 -0.612 1.00 0.00 N ATOM 113 CA ASN A 8 14.811 1.910 -0.575 1.00 0.00 C ATOM 114 C ASN A 8 15.393 2.466 0.725 1.00 0.00 C ATOM 115 O ASN A 8 16.265 1.882 1.321 1.00 0.00 O ATOM 116 CB ASN A 8 15.482 2.610 -1.764 1.00 0.00 C ATOM 117 CG ASN A 8 16.992 2.718 -1.514 1.00 0.00 C ATOM 118 OD1 ASN A 8 17.424 3.409 -0.491 1.00 0.00 O flip ATOM 119 ND2 ASN A 8 17.783 2.168 -2.253 1.00 0.00 N flip ATOM 0 H ASN A 8 12.977 2.463 -1.513 1.00 0.00 H new ATOM 0 HA ASN A 8 14.995 0.837 -0.630 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.294 2.051 -2.681 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.054 3.603 -1.903 1.00 0.00 H new ATOM 0 HD21 ASN A 8 17.446 1.629 -3.051 1.00 0.00 H new ATOM 0 HD22 ASN A 8 18.785 2.245 -2.076 1.00 0.00 H new ATOM 126 N GLN A 9 14.930 3.601 1.153 1.00 0.00 N ATOM 127 CA GLN A 9 15.476 4.203 2.403 1.00 0.00 C ATOM 128 C GLN A 9 15.449 3.178 3.537 1.00 0.00 C ATOM 129 O GLN A 9 16.453 2.917 4.170 1.00 0.00 O ATOM 130 CB GLN A 9 14.636 5.421 2.784 1.00 0.00 C ATOM 131 CG GLN A 9 14.562 6.372 1.584 1.00 0.00 C ATOM 132 CD GLN A 9 15.691 7.402 1.670 1.00 0.00 C ATOM 133 OE1 GLN A 9 15.878 8.033 2.692 1.00 0.00 O ATOM 134 NE2 GLN A 9 16.458 7.599 0.632 1.00 0.00 N ATOM 0 H GLN A 9 14.197 4.142 0.694 1.00 0.00 H new ATOM 0 HA GLN A 9 16.508 4.509 2.234 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.634 5.110 3.080 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.078 5.930 3.641 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.642 5.807 0.655 1.00 0.00 H new ATOM 0 HG3 GLN A 9 13.596 6.877 1.568 1.00 0.00 H new ATOM 0 HE21 GLN A 9 16.301 7.070 -0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 9 17.214 8.282 0.679 1.00 0.00 H new HETATM 143 N CGU A 10 14.316 2.596 3.806 1.00 0.00 N HETATM 144 CA CGU A 10 14.245 1.590 4.903 1.00 0.00 C HETATM 145 C CGU A 10 14.557 0.203 4.339 1.00 0.00 C HETATM 146 O CGU A 10 14.923 -0.703 5.061 1.00 0.00 O HETATM 147 CB CGU A 10 12.838 1.595 5.511 1.00 0.00 C HETATM 148 CG CGU A 10 12.885 0.999 6.920 1.00 0.00 C HETATM 149 CD1 CGU A 10 13.440 2.034 7.900 1.00 0.00 C HETATM 150 CD2 CGU A 10 11.471 0.614 7.363 1.00 0.00 C HETATM 151 OE11 CGU A 10 14.511 1.798 8.436 1.00 0.00 O HETATM 152 OE12 CGU A 10 12.786 3.045 8.098 1.00 0.00 O HETATM 153 OE21 CGU A 10 10.534 0.996 6.681 1.00 0.00 O HETATM 154 OE22 CGU A 10 11.350 -0.056 8.375 1.00 0.00 O HETATM 0 HG CGU A 10 13.525 0.117 6.910 1.00 0.00 H new HETATM 0 HB3 CGU A 10 12.451 2.613 5.549 1.00 0.00 H new HETATM 0 HB2 CGU A 10 12.158 1.018 4.884 1.00 0.00 H new HETATM 0 HA CGU A 10 14.972 1.839 5.676 1.00 0.00 H new ATOM 160 N LEU A 11 14.410 0.028 3.054 1.00 0.00 N ATOM 161 CA LEU A 11 14.694 -1.303 2.443 1.00 0.00 C ATOM 162 C LEU A 11 16.190 -1.430 2.135 1.00 0.00 C ATOM 163 O LEU A 11 16.756 -2.502 2.224 1.00 0.00 O ATOM 164 CB LEU A 11 13.885 -1.455 1.146 1.00 0.00 C ATOM 165 CG LEU A 11 12.516 -2.087 1.446 1.00 0.00 C ATOM 166 CD1 LEU A 11 12.691 -3.549 1.883 1.00 0.00 C ATOM 167 CD2 LEU A 11 11.818 -1.295 2.559 1.00 0.00 C ATOM 0 H LEU A 11 14.105 0.749 2.400 1.00 0.00 H new ATOM 0 HA LEU A 11 14.408 -2.087 3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.749 -0.480 0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.433 -2.076 0.437 1.00 0.00 H new ATOM 0 HG LEU A 11 11.907 -2.060 0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.714 -3.985 2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 11 13.176 -4.112 1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 11 13.307 -3.589 2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.848 -1.744 2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.432 -1.315 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.678 -0.263 2.238 1.00 0.00 H new ATOM 179 N ILE A 12 16.842 -0.358 1.763 1.00 0.00 N ATOM 180 CA ILE A 12 18.293 -0.452 1.445 1.00 0.00 C ATOM 181 C ILE A 12 19.066 -0.983 2.651 1.00 0.00 C ATOM 182 O ILE A 12 19.836 -1.917 2.545 1.00 0.00 O ATOM 183 CB ILE A 12 18.818 0.935 1.093 1.00 0.00 C ATOM 184 CG1 ILE A 12 20.294 0.840 0.726 1.00 0.00 C ATOM 185 CG2 ILE A 12 18.658 1.872 2.296 1.00 0.00 C ATOM 186 CD1 ILE A 12 20.708 2.131 0.030 1.00 0.00 C ATOM 0 H ILE A 12 16.433 0.571 1.667 1.00 0.00 H new ATOM 0 HA ILE A 12 18.428 -1.133 0.605 1.00 0.00 H new ATOM 0 HB ILE A 12 18.252 1.329 0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 12 20.897 0.683 1.621 1.00 0.00 H new ATOM 0 HG13 ILE A 12 20.466 -0.014 0.071 1.00 0.00 H new ATOM 0 HG21 ILE A 12 19.035 2.862 2.039 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.604 1.943 2.564 1.00 0.00 H new ATOM 0 HG23 ILE A 12 19.221 1.478 3.142 1.00 0.00 H new ATOM 0 HD11 ILE A 12 21.763 2.077 -0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 12 20.110 2.266 -0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 12 20.547 2.974 0.702 1.00 0.00 H new ATOM 198 N ARG A 13 18.880 -0.386 3.791 1.00 0.00 N ATOM 199 CA ARG A 13 19.617 -0.841 4.999 1.00 0.00 C ATOM 200 C ARG A 13 19.041 -2.176 5.484 1.00 0.00 C ATOM 201 O ARG A 13 19.762 -3.134 5.681 1.00 0.00 O ATOM 202 CB ARG A 13 19.488 0.224 6.093 1.00 0.00 C ATOM 203 CG ARG A 13 18.252 1.087 5.825 1.00 0.00 C ATOM 204 CD ARG A 13 17.894 1.872 7.088 1.00 0.00 C ATOM 205 NE ARG A 13 19.147 2.351 7.744 1.00 0.00 N ATOM 206 CZ ARG A 13 19.203 3.553 8.252 1.00 0.00 C ATOM 207 NH1 ARG A 13 18.173 4.042 8.889 1.00 0.00 N ATOM 208 NH2 ARG A 13 20.288 4.266 8.123 1.00 0.00 N ATOM 0 H ARG A 13 18.247 0.400 3.939 1.00 0.00 H new ATOM 0 HA ARG A 13 20.671 -0.984 4.759 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.407 -0.252 7.070 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.382 0.848 6.115 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.446 1.773 5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.414 0.458 5.525 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.256 2.719 6.835 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.329 1.241 7.774 1.00 0.00 H new ATOM 0 HE ARG A 13 19.961 1.738 7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.324 3.485 8.990 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.217 4.981 9.286 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.093 3.885 7.625 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.332 5.205 8.520 1.00 0.00 H new HETATM 222 N CGU A 14 17.752 -2.252 5.677 1.00 0.00 N HETATM 223 CA CGU A 14 17.148 -3.533 6.145 1.00 0.00 C HETATM 224 C CGU A 14 17.700 -4.690 5.305 1.00 0.00 C HETATM 225 O CGU A 14 17.963 -5.764 5.807 1.00 0.00 O HETATM 226 CB CGU A 14 15.625 -3.475 5.987 1.00 0.00 C HETATM 227 CG CGU A 14 15.015 -2.666 7.134 1.00 0.00 C HETATM 228 CD1 CGU A 14 13.521 -2.460 6.875 1.00 0.00 C HETATM 229 CD2 CGU A 14 15.181 -3.428 8.450 1.00 0.00 C HETATM 230 OE11 CGU A 14 12.767 -2.465 7.834 1.00 0.00 O HETATM 231 OE12 CGU A 14 13.156 -2.302 5.722 1.00 0.00 O HETATM 232 OE21 CGU A 14 15.999 -3.010 9.255 1.00 0.00 O HETATM 233 OE22 CGU A 14 14.488 -4.415 8.632 1.00 0.00 O HETATM 0 HN2 CGU A 14 17.496 -1.373 6.127 1.00 0.00 H new HETATM 0 HG CGU A 14 15.522 -1.703 7.197 1.00 0.00 H new HETATM 0 HB3 CGU A 14 15.367 -3.020 5.031 1.00 0.00 H new HETATM 0 HB2 CGU A 14 15.212 -4.484 5.982 1.00 0.00 H new HETATM 0 HA CGU A 14 17.397 -3.687 7.195 1.00 0.00 H new ATOM 239 N LYS A 15 17.876 -4.475 4.030 1.00 0.00 N ATOM 240 CA LYS A 15 18.408 -5.559 3.157 1.00 0.00 C ATOM 241 C LYS A 15 19.707 -6.105 3.755 1.00 0.00 C ATOM 242 O LYS A 15 19.958 -7.293 3.736 1.00 0.00 O ATOM 243 CB LYS A 15 18.685 -4.997 1.762 1.00 0.00 C ATOM 244 CG LYS A 15 18.963 -6.147 0.791 1.00 0.00 C ATOM 245 CD LYS A 15 19.112 -5.593 -0.627 1.00 0.00 C ATOM 246 CE LYS A 15 19.055 -6.742 -1.634 1.00 0.00 C ATOM 247 NZ LYS A 15 19.233 -6.204 -3.012 1.00 0.00 N ATOM 0 H LYS A 15 17.674 -3.595 3.555 1.00 0.00 H new ATOM 0 HA LYS A 15 17.675 -6.363 3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 15 17.830 -4.415 1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 15 19.539 -4.321 1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.871 -6.673 1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 15 18.149 -6.871 0.826 1.00 0.00 H new ATOM 0 HD2 LYS A 15 18.318 -4.875 -0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.057 -5.059 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.834 -7.472 -1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 15 18.100 -7.262 -1.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 19.194 -6.985 -3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 18.475 -5.523 -3.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.155 -5.727 -3.082 1.00 0.00 H new ATOM 261 N SER A 16 20.536 -5.246 4.283 1.00 0.00 N ATOM 262 CA SER A 16 21.818 -5.717 4.880 1.00 0.00 C ATOM 263 C SER A 16 21.532 -6.465 6.184 1.00 0.00 C ATOM 264 O SER A 16 22.356 -7.210 6.676 1.00 0.00 O ATOM 265 CB SER A 16 22.718 -4.515 5.167 1.00 0.00 C ATOM 266 OG SER A 16 23.957 -4.971 5.694 1.00 0.00 O ATOM 0 H SER A 16 20.381 -4.239 4.327 1.00 0.00 H new ATOM 0 HA SER A 16 22.319 -6.387 4.181 1.00 0.00 H new ATOM 0 HB2 SER A 16 22.886 -3.945 4.253 1.00 0.00 H new ATOM 0 HB3 SER A 16 22.233 -3.844 5.876 1.00 0.00 H new ATOM 0 HG SER A 16 23.839 -5.863 6.082 1.00 0.00 H new ATOM 272 N ASN A 17 20.371 -6.272 6.748 1.00 0.00 N ATOM 273 CA ASN A 17 20.034 -6.972 8.021 1.00 0.00 C ATOM 274 C ASN A 17 18.515 -7.105 8.142 1.00 0.00 C ATOM 275 O ASN A 17 17.985 -8.199 8.165 1.00 0.00 O ATOM 276 CB ASN A 17 20.571 -6.166 9.205 1.00 0.00 C ATOM 277 CG ASN A 17 20.127 -4.707 9.075 1.00 0.00 C ATOM 278 OD1 ASN A 17 19.034 -4.356 9.474 1.00 0.00 O ATOM 279 ND2 ASN A 17 20.932 -3.838 8.529 1.00 0.00 N ATOM 0 H ASN A 17 19.641 -5.660 6.383 1.00 0.00 H new ATOM 0 HA ASN A 17 20.487 -7.963 8.022 1.00 0.00 H new ATOM 0 HB2 ASN A 17 20.204 -6.587 10.141 1.00 0.00 H new ATOM 0 HB3 ASN A 17 21.659 -6.225 9.235 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.644 -2.864 8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 17 21.849 -4.133 8.194 1.00 0.00 H new HETATM 286 N NH2 A 18 17.784 -6.028 8.222 1.00 0.00 N TER 289 NH2 A 18