USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 170 hydrogens (22 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 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 LEU C :(H bumps) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 LEU 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+ 163:sc= 0 (180deg=-0.32) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0.27 K(o=0.27,f=-2.1!) USER MOD Single : A 7 LYS NZ :NH3+ 150:sc= -0.217 (180deg=-1.71!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.0816 (180deg=-0.537) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -2.24! X(o=-2.2!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.031 -6.425 5.966 1.00 0.00 N ATOM 2 CA GLY A 1 -27.206 -7.040 4.898 1.00 0.00 C ATOM 3 C GLY A 1 -25.920 -6.291 4.739 1.00 0.00 C ATOM 4 O GLY A 1 -25.460 -6.089 3.631 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.014 -6.754 5.878 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.656 -6.699 6.896 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.003 -5.390 5.873 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.000 -8.082 5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.756 -7.036 3.957 1.00 0.00 H new ATOM 10 N GLU A 2 -25.366 -5.896 5.862 1.00 0.00 N ATOM 11 CA GLU A 2 -24.080 -5.133 5.885 1.00 0.00 C ATOM 12 C GLU A 2 -22.918 -5.849 5.180 1.00 0.00 C ATOM 13 O GLU A 2 -21.954 -5.207 4.812 1.00 0.00 O ATOM 14 CB GLU A 2 -23.705 -4.858 7.360 1.00 0.00 C ATOM 15 CG GLU A 2 -22.855 -3.571 7.472 1.00 0.00 C ATOM 16 CD GLU A 2 -23.746 -2.337 7.235 1.00 0.00 C ATOM 17 OE1 GLU A 2 -24.481 -2.007 8.151 1.00 0.00 O ATOM 18 OE2 GLU A 2 -23.644 -1.792 6.149 1.00 0.00 O ATOM 0 H GLU A 2 -25.763 -6.076 6.784 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.241 -4.209 5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.610 -4.756 7.959 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -23.149 -5.704 7.764 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -22.393 -3.514 8.457 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -22.046 -3.593 6.741 1.00 0.00 H new HETATM 25 N CGU A 3 -23.027 -7.144 5.009 1.00 0.00 N HETATM 26 CA CGU A 3 -21.930 -7.908 4.329 1.00 0.00 C HETATM 27 C CGU A 3 -21.955 -7.608 2.825 1.00 0.00 C HETATM 28 O CGU A 3 -20.926 -7.390 2.214 1.00 0.00 O HETATM 29 CB CGU A 3 -22.126 -9.421 4.559 1.00 0.00 C HETATM 30 CG CGU A 3 -22.510 -9.730 6.032 1.00 0.00 C HETATM 31 CD1 CGU A 3 -21.382 -9.192 6.947 1.00 0.00 C HETATM 32 CD2 CGU A 3 -22.947 -11.210 6.062 1.00 0.00 C HETATM 33 OE11 CGU A 3 -20.387 -9.888 7.076 1.00 0.00 O HETATM 34 OE12 CGU A 3 -21.576 -8.104 7.468 1.00 0.00 O HETATM 35 OE21 CGU A 3 -24.094 -11.434 5.707 1.00 0.00 O HETATM 36 OE22 CGU A 3 -22.125 -12.034 6.430 1.00 0.00 O HETATM 0 HG CGU A 3 -23.373 -9.215 6.454 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -22.905 -9.793 3.894 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -21.208 -9.951 4.303 1.00 0.00 H new HETATM 0 HA CGU A 3 -20.969 -7.605 4.744 1.00 0.00 H new HETATM 42 N CGU A 4 -23.145 -7.610 2.279 1.00 0.00 N HETATM 43 CA CGU A 4 -23.346 -7.336 0.835 1.00 0.00 C HETATM 44 C CGU A 4 -23.037 -5.863 0.537 1.00 0.00 C HETATM 45 O CGU A 4 -22.592 -5.524 -0.543 1.00 0.00 O HETATM 46 CB CGU A 4 -24.804 -7.658 0.492 1.00 0.00 C HETATM 47 CG CGU A 4 -25.246 -9.080 0.987 1.00 0.00 C HETATM 48 CD1 CGU A 4 -25.927 -9.000 2.381 1.00 0.00 C HETATM 49 CD2 CGU A 4 -24.139 -10.115 0.668 1.00 0.00 C HETATM 50 OE11 CGU A 4 -25.264 -9.263 3.371 1.00 0.00 O HETATM 51 OE12 CGU A 4 -27.102 -8.674 2.372 1.00 0.00 O HETATM 52 OE21 CGU A 4 -23.395 -10.437 1.581 1.00 0.00 O HETATM 53 OE22 CGU A 4 -24.101 -10.523 -0.482 1.00 0.00 O HETATM 0 HG CGU A 4 -26.077 -9.511 0.428 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -25.452 -6.905 0.940 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -24.941 -7.595 -0.588 1.00 0.00 H new HETATM 0 HA CGU A 4 -22.678 -7.950 0.231 1.00 0.00 H new ATOM 59 N TYR A 5 -23.289 -5.036 1.522 1.00 0.00 N ATOM 60 CA TYR A 5 -23.044 -3.569 1.389 1.00 0.00 C ATOM 61 C TYR A 5 -21.554 -3.228 1.450 1.00 0.00 C ATOM 62 O TYR A 5 -21.023 -2.615 0.544 1.00 0.00 O ATOM 63 CB TYR A 5 -23.808 -2.853 2.522 1.00 0.00 C ATOM 64 CG TYR A 5 -23.552 -1.336 2.448 1.00 0.00 C ATOM 65 CD1 TYR A 5 -24.130 -0.573 1.451 1.00 0.00 C ATOM 66 CD2 TYR A 5 -22.743 -0.715 3.381 1.00 0.00 C ATOM 67 CE1 TYR A 5 -23.900 0.785 1.388 1.00 0.00 C ATOM 68 CE2 TYR A 5 -22.515 0.643 3.318 1.00 0.00 C ATOM 69 CZ TYR A 5 -23.091 1.402 2.322 1.00 0.00 C ATOM 70 OH TYR A 5 -22.863 2.762 2.258 1.00 0.00 O ATOM 0 H TYR A 5 -23.661 -5.323 2.428 1.00 0.00 H new ATOM 0 HA TYR A 5 -23.399 -3.235 0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.876 -3.055 2.437 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.487 -3.238 3.490 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -24.766 -1.044 0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -22.286 -1.299 4.166 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -24.356 1.370 0.603 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -21.881 1.115 4.054 1.00 0.00 H new ATOM 0 HH TYR A 5 -22.272 3.030 2.993 1.00 0.00 H new ATOM 80 N GLN A 6 -20.932 -3.641 2.522 1.00 0.00 N ATOM 81 CA GLN A 6 -19.477 -3.374 2.714 1.00 0.00 C ATOM 82 C GLN A 6 -18.628 -3.967 1.582 1.00 0.00 C ATOM 83 O GLN A 6 -17.536 -3.499 1.329 1.00 0.00 O ATOM 84 CB GLN A 6 -19.077 -3.956 4.091 1.00 0.00 C ATOM 85 CG GLN A 6 -18.848 -5.489 4.046 1.00 0.00 C ATOM 86 CD GLN A 6 -18.331 -5.971 5.409 1.00 0.00 C ATOM 87 OE1 GLN A 6 -19.012 -6.675 6.130 1.00 0.00 O ATOM 88 NE2 GLN A 6 -17.134 -5.618 5.796 1.00 0.00 N ATOM 0 H GLN A 6 -21.375 -4.158 3.281 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.291 -2.300 2.687 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -18.167 -3.466 4.438 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -19.857 -3.730 4.818 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -19.779 -5.999 3.797 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.130 -5.737 3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.557 -5.028 5.196 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.776 -5.933 6.698 1.00 0.00 H new ATOM 97 N LYS A 7 -19.160 -4.975 0.938 1.00 0.00 N ATOM 98 CA LYS A 7 -18.445 -5.647 -0.190 1.00 0.00 C ATOM 99 C LYS A 7 -18.184 -4.633 -1.322 1.00 0.00 C ATOM 100 O LYS A 7 -17.049 -4.380 -1.677 1.00 0.00 O ATOM 101 CB LYS A 7 -19.337 -6.827 -0.661 1.00 0.00 C ATOM 102 CG LYS A 7 -18.900 -7.353 -2.051 1.00 0.00 C ATOM 103 CD LYS A 7 -19.670 -8.652 -2.394 1.00 0.00 C ATOM 104 CE LYS A 7 -21.119 -8.332 -2.845 1.00 0.00 C ATOM 105 NZ LYS A 7 -22.098 -9.103 -2.026 1.00 0.00 N ATOM 0 H LYS A 7 -20.077 -5.368 1.151 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.473 -6.029 0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.285 -7.636 0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -20.377 -6.503 -0.704 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -19.091 -6.596 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -17.827 -7.545 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -19.149 -9.191 -3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -19.692 -9.308 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -21.311 -7.264 -2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -21.242 -8.579 -3.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -22.985 -8.565 -1.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -22.287 -10.018 -2.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -21.706 -9.264 -1.076 1.00 0.00 H new ATOM 119 N MET A 8 -19.253 -4.087 -1.850 1.00 0.00 N ATOM 120 CA MET A 8 -19.133 -3.087 -2.958 1.00 0.00 C ATOM 121 C MET A 8 -18.380 -1.840 -2.475 1.00 0.00 C ATOM 122 O MET A 8 -17.538 -1.322 -3.184 1.00 0.00 O ATOM 123 CB MET A 8 -20.569 -2.727 -3.432 1.00 0.00 C ATOM 124 CG MET A 8 -20.534 -1.599 -4.493 1.00 0.00 C ATOM 125 SD MET A 8 -20.999 0.069 -3.955 1.00 0.00 S ATOM 126 CE MET A 8 -22.774 0.048 -4.320 1.00 0.00 C ATOM 0 H MET A 8 -20.209 -4.292 -1.559 1.00 0.00 H new ATOM 0 HA MET A 8 -18.564 -3.504 -3.789 1.00 0.00 H new ATOM 0 HB2 MET A 8 -21.050 -3.611 -3.851 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.169 -2.411 -2.579 1.00 0.00 H new ATOM 0 HG2 MET A 8 -19.524 -1.552 -4.901 1.00 0.00 H new ATOM 0 HG3 MET A 8 -21.195 -1.885 -5.311 1.00 0.00 H new ATOM 0 HE1 MET A 8 -23.213 1.007 -4.045 1.00 0.00 H new ATOM 0 HE2 MET A 8 -22.924 -0.128 -5.385 1.00 0.00 H new ATOM 0 HE3 MET A 8 -23.253 -0.747 -3.749 1.00 0.00 H new ATOM 136 N LEU A 9 -18.704 -1.400 -1.286 1.00 0.00 N ATOM 137 CA LEU A 9 -18.044 -0.196 -0.699 1.00 0.00 C ATOM 138 C LEU A 9 -16.532 -0.357 -0.573 1.00 0.00 C ATOM 139 O LEU A 9 -15.789 0.576 -0.810 1.00 0.00 O ATOM 140 CB LEU A 9 -18.675 0.040 0.670 1.00 0.00 C ATOM 141 CG LEU A 9 -19.874 1.013 0.563 1.00 0.00 C ATOM 142 CD1 LEU A 9 -19.339 2.466 0.626 1.00 0.00 C ATOM 143 CD2 LEU A 9 -20.722 0.809 -0.725 1.00 0.00 C ATOM 0 H LEU A 9 -19.409 -1.831 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.197 0.657 -1.360 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.008 -0.909 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -17.930 0.448 1.353 1.00 0.00 H new ATOM 0 HG LEU A 9 -20.543 0.806 1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -20.173 3.164 0.552 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -18.819 2.621 1.571 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -18.649 2.636 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -21.545 1.523 -0.736 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -20.094 0.966 -1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -21.121 -0.205 -0.741 1.00 0.00 H new HETATM 155 N CGU A 10 -16.137 -1.549 -0.203 1.00 0.00 N HETATM 156 CA CGU A 10 -14.687 -1.861 -0.038 1.00 0.00 C HETATM 157 C CGU A 10 -13.988 -1.614 -1.374 1.00 0.00 C HETATM 158 O CGU A 10 -12.861 -1.164 -1.407 1.00 0.00 O HETATM 159 CB CGU A 10 -14.526 -3.344 0.376 1.00 0.00 C HETATM 160 CG CGU A 10 -14.152 -3.448 1.891 1.00 0.00 C HETATM 161 CD1 CGU A 10 -12.611 -3.538 1.991 1.00 0.00 C HETATM 162 CD2 CGU A 10 -15.041 -4.539 2.536 1.00 0.00 C HETATM 163 OE11 CGU A 10 -11.978 -2.583 1.567 1.00 0.00 O HETATM 164 OE12 CGU A 10 -12.153 -4.556 2.484 1.00 0.00 O HETATM 165 OE21 CGU A 10 -15.801 -4.172 3.417 1.00 0.00 O HETATM 166 OE22 CGU A 10 -14.908 -5.678 2.117 1.00 0.00 O HETATM 0 HG CGU A 10 -14.381 -2.575 2.502 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -15.453 -3.884 0.186 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -13.752 -3.816 -0.230 1.00 0.00 H new HETATM 0 HA CGU A 10 -14.246 -1.230 0.733 1.00 0.00 H new ATOM 172 N ASN A 11 -14.705 -1.932 -2.420 1.00 0.00 N ATOM 173 CA ASN A 11 -14.198 -1.765 -3.811 1.00 0.00 C ATOM 174 C ASN A 11 -14.621 -0.457 -4.503 1.00 0.00 C ATOM 175 O ASN A 11 -14.149 -0.204 -5.595 1.00 0.00 O ATOM 176 CB ASN A 11 -14.689 -2.985 -4.631 1.00 0.00 C ATOM 177 CG ASN A 11 -13.524 -3.570 -5.444 1.00 0.00 C ATOM 178 OD1 ASN A 11 -12.919 -2.905 -6.262 1.00 0.00 O ATOM 179 ND2 ASN A 11 -13.179 -4.815 -5.246 1.00 0.00 N ATOM 0 H ASN A 11 -15.650 -2.312 -2.363 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.111 -1.707 -3.758 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.095 -3.744 -3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.496 -2.684 -5.299 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.408 -5.221 -5.776 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.681 -5.381 -4.562 1.00 0.00 H new ATOM 186 N LEU A 12 -15.469 0.338 -3.892 1.00 0.00 N ATOM 187 CA LEU A 12 -15.896 1.609 -4.551 1.00 0.00 C ATOM 188 C LEU A 12 -14.831 2.690 -4.343 1.00 0.00 C ATOM 189 O LEU A 12 -14.342 3.255 -5.301 1.00 0.00 O ATOM 190 CB LEU A 12 -17.305 1.966 -3.944 1.00 0.00 C ATOM 191 CG LEU A 12 -17.463 3.434 -3.474 1.00 0.00 C ATOM 192 CD1 LEU A 12 -17.247 4.438 -4.646 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.884 3.630 -2.901 1.00 0.00 C ATOM 0 H LEU A 12 -15.879 0.162 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 12 -15.993 1.517 -5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -18.070 1.755 -4.692 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.497 1.307 -3.097 1.00 0.00 H new ATOM 0 HG LEU A 12 -16.708 3.630 -2.713 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -17.366 5.457 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -16.243 4.313 -5.052 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -17.981 4.247 -5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.003 4.661 -2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -19.621 3.411 -3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -19.032 2.957 -2.057 1.00 0.00 H new ATOM 205 N ARG A 13 -14.500 2.947 -3.103 1.00 0.00 N ATOM 206 CA ARG A 13 -13.466 3.986 -2.810 1.00 0.00 C ATOM 207 C ARG A 13 -12.111 3.483 -3.323 1.00 0.00 C ATOM 208 O ARG A 13 -11.335 4.250 -3.860 1.00 0.00 O ATOM 209 CB ARG A 13 -13.413 4.230 -1.278 1.00 0.00 C ATOM 210 CG ARG A 13 -12.225 5.160 -0.867 1.00 0.00 C ATOM 211 CD ARG A 13 -12.236 6.512 -1.619 1.00 0.00 C ATOM 212 NE ARG A 13 -13.622 7.081 -1.606 1.00 0.00 N ATOM 213 CZ ARG A 13 -14.040 7.918 -2.521 1.00 0.00 C ATOM 214 NH1 ARG A 13 -13.254 8.292 -3.496 1.00 0.00 N ATOM 215 NH2 ARG A 13 -15.268 8.359 -2.418 1.00 0.00 N ATOM 0 H ARG A 13 -14.898 2.486 -2.285 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.711 4.926 -3.305 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.352 4.677 -0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.318 3.274 -0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.269 5.346 0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.283 4.648 -1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.542 7.208 -1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.899 6.372 -2.646 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.261 6.807 -0.859 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.302 7.931 -3.550 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.593 8.945 -4.202 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.858 8.049 -1.646 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.635 9.013 -3.110 1.00 0.00 H new HETATM 229 N CGU A 14 -11.873 2.205 -3.147 1.00 0.00 N HETATM 230 CA CGU A 14 -10.588 1.612 -3.604 1.00 0.00 C HETATM 231 C CGU A 14 -10.552 1.407 -5.115 1.00 0.00 C HETATM 232 O CGU A 14 -9.471 1.275 -5.651 1.00 0.00 O HETATM 233 CB CGU A 14 -10.387 0.262 -2.891 1.00 0.00 C HETATM 234 CG CGU A 14 -9.140 0.314 -1.969 1.00 0.00 C HETATM 235 CD1 CGU A 14 -7.871 0.642 -2.806 1.00 0.00 C HETATM 236 CD2 CGU A 14 -9.158 -0.947 -1.080 1.00 0.00 C HETATM 237 OE11 CGU A 14 -7.151 1.515 -2.355 1.00 0.00 O HETATM 238 OE12 CGU A 14 -7.688 0.008 -3.835 1.00 0.00 O HETATM 239 OE21 CGU A 14 -10.041 -1.020 -0.237 1.00 0.00 O HETATM 240 OE22 CGU A 14 -8.282 -1.770 -1.294 1.00 0.00 O HETATM 0 HG CGU A 14 -9.141 1.137 -1.254 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -11.272 0.020 -2.302 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -10.268 -0.531 -3.629 1.00 0.00 H new HETATM 0 HA CGU A 14 -9.785 2.305 -3.355 1.00 0.00 H new ATOM 246 N ALA A 15 -11.689 1.380 -5.775 1.00 0.00 N ATOM 247 CA ALA A 15 -11.655 1.179 -7.267 1.00 0.00 C ATOM 248 C ALA A 15 -10.767 2.245 -7.936 1.00 0.00 C ATOM 249 O ALA A 15 -10.013 1.960 -8.846 1.00 0.00 O ATOM 250 CB ALA A 15 -13.082 1.284 -7.848 1.00 0.00 C ATOM 0 H ALA A 15 -12.616 1.485 -5.362 1.00 0.00 H new ATOM 0 HA ALA A 15 -11.245 0.189 -7.467 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.047 1.137 -8.928 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.715 0.519 -7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.492 2.270 -7.629 1.00 0.00 H new ATOM 256 N GLU A 16 -10.900 3.443 -7.432 1.00 0.00 N ATOM 257 CA GLU A 16 -10.130 4.618 -7.940 1.00 0.00 C ATOM 258 C GLU A 16 -8.645 4.535 -7.541 1.00 0.00 C ATOM 259 O GLU A 16 -7.759 4.589 -8.373 1.00 0.00 O ATOM 260 CB GLU A 16 -10.796 5.877 -7.353 1.00 0.00 C ATOM 261 CG GLU A 16 -10.244 7.161 -8.003 1.00 0.00 C ATOM 262 CD GLU A 16 -11.200 8.327 -7.677 1.00 0.00 C ATOM 263 OE1 GLU A 16 -12.203 8.413 -8.369 1.00 0.00 O ATOM 264 OE2 GLU A 16 -10.873 9.059 -6.757 1.00 0.00 O ATOM 0 H GLU A 16 -11.532 3.663 -6.663 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.148 4.644 -9.030 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.874 5.825 -7.506 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.628 5.911 -6.277 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.244 7.375 -7.627 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.158 7.032 -9.082 1.00 0.00 H new ATOM 271 N VAL A 17 -8.445 4.403 -6.256 1.00 0.00 N ATOM 272 CA VAL A 17 -7.087 4.308 -5.651 1.00 0.00 C ATOM 273 C VAL A 17 -6.278 3.085 -6.121 1.00 0.00 C ATOM 274 O VAL A 17 -5.063 3.112 -6.096 1.00 0.00 O ATOM 275 CB VAL A 17 -7.265 4.290 -4.110 1.00 0.00 C ATOM 276 CG1 VAL A 17 -5.892 4.332 -3.393 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.082 5.527 -3.666 1.00 0.00 C ATOM 0 H VAL A 17 -9.202 4.355 -5.574 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.505 5.170 -5.978 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.784 3.370 -3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.045 4.318 -2.314 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.301 3.464 -3.687 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.363 5.243 -3.673 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.206 5.512 -2.583 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.555 6.435 -3.958 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.062 5.506 -4.143 1.00 0.00 H new ATOM 287 N LYS A 18 -6.978 2.059 -6.537 1.00 0.00 N ATOM 288 CA LYS A 18 -6.332 0.794 -7.021 1.00 0.00 C ATOM 289 C LYS A 18 -5.239 1.058 -8.068 1.00 0.00 C ATOM 290 O LYS A 18 -4.193 0.437 -8.042 1.00 0.00 O ATOM 291 CB LYS A 18 -7.425 -0.116 -7.631 1.00 0.00 C ATOM 292 CG LYS A 18 -6.874 -1.541 -7.934 1.00 0.00 C ATOM 293 CD LYS A 18 -7.383 -2.565 -6.885 1.00 0.00 C ATOM 294 CE LYS A 18 -8.881 -2.883 -7.105 1.00 0.00 C ATOM 295 NZ LYS A 18 -9.087 -3.526 -8.435 1.00 0.00 N ATOM 0 H LYS A 18 -7.998 2.043 -6.563 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.851 0.312 -6.170 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.266 -0.189 -6.942 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.803 0.333 -8.550 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.185 -1.851 -8.932 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.784 -1.522 -7.931 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.799 -3.483 -6.953 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.235 -2.167 -5.881 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.239 -3.544 -6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.467 -1.966 -7.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.980 -4.060 -8.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.127 -2.794 -9.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.298 -4.174 -8.633 1.00 0.00 H new ATOM 309 N LYS A 19 -5.523 1.975 -8.956 1.00 0.00 N ATOM 310 CA LYS A 19 -4.546 2.326 -10.031 1.00 0.00 C ATOM 311 C LYS A 19 -3.247 2.907 -9.452 1.00 0.00 C ATOM 312 O LYS A 19 -2.166 2.531 -9.861 1.00 0.00 O ATOM 313 CB LYS A 19 -5.208 3.354 -10.980 1.00 0.00 C ATOM 314 CG LYS A 19 -4.542 3.300 -12.379 1.00 0.00 C ATOM 315 CD LYS A 19 -4.973 2.009 -13.126 1.00 0.00 C ATOM 316 CE LYS A 19 -4.860 2.213 -14.653 1.00 0.00 C ATOM 317 NZ LYS A 19 -4.284 0.992 -15.288 1.00 0.00 N ATOM 0 H LYS A 19 -6.397 2.500 -8.983 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.281 1.419 -10.574 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.274 3.144 -11.069 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.114 4.357 -10.563 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.826 4.178 -12.960 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.457 3.324 -12.275 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.345 1.174 -12.816 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.999 1.752 -12.861 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.843 2.423 -15.074 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.230 3.076 -14.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.211 1.137 -16.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.338 0.810 -14.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.901 0.177 -15.096 1.00 0.00 H new ATOM 331 N ASN A 20 -3.407 3.806 -8.515 1.00 0.00 N ATOM 332 CA ASN A 20 -2.251 4.472 -7.849 1.00 0.00 C ATOM 333 C ASN A 20 -1.873 3.820 -6.504 1.00 0.00 C ATOM 334 O ASN A 20 -1.119 4.389 -5.737 1.00 0.00 O ATOM 335 CB ASN A 20 -2.640 5.944 -7.661 1.00 0.00 C ATOM 336 CG ASN A 20 -4.000 6.043 -6.953 1.00 0.00 C ATOM 337 OD1 ASN A 20 -4.081 5.990 -5.741 1.00 0.00 O ATOM 338 ND2 ASN A 20 -5.082 6.182 -7.672 1.00 0.00 N ATOM 0 H ASN A 20 -4.318 4.113 -8.176 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.362 4.370 -8.471 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.878 6.458 -7.075 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.688 6.442 -8.629 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.992 6.246 -7.216 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.016 6.227 -8.689 1.00 0.00 H new ATOM 345 N ALA A 21 -2.403 2.648 -6.251 1.00 0.00 N ATOM 346 CA ALA A 21 -2.100 1.930 -4.970 1.00 0.00 C ATOM 347 C ALA A 21 -0.710 1.266 -5.015 1.00 0.00 C ATOM 348 O ALA A 21 -0.318 0.540 -4.123 1.00 0.00 O ATOM 349 CB ALA A 21 -3.189 0.867 -4.736 1.00 0.00 C ATOM 0 H ALA A 21 -3.036 2.154 -6.880 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.092 2.649 -4.151 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.984 0.334 -3.807 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.163 1.352 -4.669 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.192 0.161 -5.566 1.00 0.00 H new HETATM 355 N NH2 A 22 0.071 1.491 -6.037 1.00 0.00 N TER 358 NH2 A 22