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= -0.0337 (180deg=-0.361) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc=-0.00512 (180deg=-0.261) USER MOD Single : A 8 MET CE :methyl 157:sc=-0.00995 (180deg=-0.541) USER MOD Single : A 11 ASN : amide:sc= -1.1 K(o=-1.1,f=-5.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0531 X(o=-0.053,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.770 -10.066 3.289 1.00 0.00 N ATOM 2 CA GLY A 1 -27.137 -9.424 2.110 1.00 0.00 C ATOM 3 C GLY A 1 -26.368 -8.212 2.524 1.00 0.00 C ATOM 4 O GLY A 1 -26.326 -7.238 1.796 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.518 -10.715 2.971 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.053 -10.598 3.821 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.184 -9.335 3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.472 -10.133 1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.902 -9.146 1.385 1.00 0.00 H new ATOM 10 N GLU A 2 -25.775 -8.293 3.690 1.00 0.00 N ATOM 11 CA GLU A 2 -24.971 -7.159 4.240 1.00 0.00 C ATOM 12 C GLU A 2 -23.512 -7.241 3.769 1.00 0.00 C ATOM 13 O GLU A 2 -22.831 -6.235 3.694 1.00 0.00 O ATOM 14 CB GLU A 2 -25.030 -7.218 5.779 1.00 0.00 C ATOM 15 CG GLU A 2 -26.410 -6.745 6.286 1.00 0.00 C ATOM 16 CD GLU A 2 -26.566 -5.231 6.039 1.00 0.00 C ATOM 17 OE1 GLU A 2 -25.953 -4.492 6.796 1.00 0.00 O ATOM 18 OE2 GLU A 2 -27.288 -4.900 5.111 1.00 0.00 O ATOM 0 H GLU A 2 -25.816 -9.114 4.295 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.386 -6.217 3.881 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.841 -8.237 6.117 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.246 -6.591 6.203 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -27.202 -7.290 5.773 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -26.511 -6.962 7.349 1.00 0.00 H new HETATM 25 N CGU A 3 -23.082 -8.441 3.465 1.00 0.00 N HETATM 26 CA CGU A 3 -21.681 -8.658 2.996 1.00 0.00 C HETATM 27 C CGU A 3 -21.471 -7.996 1.640 1.00 0.00 C HETATM 28 O CGU A 3 -20.564 -7.203 1.488 1.00 0.00 O HETATM 29 CB CGU A 3 -21.416 -10.171 2.891 1.00 0.00 C HETATM 30 CG CGU A 3 -21.199 -10.762 4.321 1.00 0.00 C HETATM 31 CD1 CGU A 3 -20.020 -11.759 4.235 1.00 0.00 C HETATM 32 CD2 CGU A 3 -22.587 -11.191 4.859 1.00 0.00 C HETATM 33 OE11 CGU A 3 -20.286 -12.931 4.032 1.00 0.00 O HETATM 34 OE12 CGU A 3 -18.903 -11.284 4.376 1.00 0.00 O HETATM 35 OE21 CGU A 3 -23.183 -10.373 5.542 1.00 0.00 O HETATM 36 OE22 CGU A 3 -22.979 -12.307 4.562 1.00 0.00 O HETATM 0 HG CGU A 3 -20.858 -10.082 5.102 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -22.257 -10.666 2.405 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -20.538 -10.355 2.273 1.00 0.00 H new HETATM 0 HA CGU A 3 -20.986 -8.213 3.708 1.00 0.00 H new HETATM 42 N CGU A 4 -22.320 -8.339 0.705 1.00 0.00 N HETATM 43 CA CGU A 4 -22.232 -7.770 -0.672 1.00 0.00 C HETATM 44 C CGU A 4 -22.317 -6.232 -0.668 1.00 0.00 C HETATM 45 O CGU A 4 -21.863 -5.584 -1.592 1.00 0.00 O HETATM 46 CB CGU A 4 -23.378 -8.370 -1.504 1.00 0.00 C HETATM 47 CG CGU A 4 -24.776 -8.068 -0.849 1.00 0.00 C HETATM 48 CD1 CGU A 4 -25.624 -9.355 -0.865 1.00 0.00 C HETATM 49 CD2 CGU A 4 -25.345 -6.774 -1.477 1.00 0.00 C HETATM 50 OE11 CGU A 4 -25.145 -10.333 -0.312 1.00 0.00 O HETATM 51 OE12 CGU A 4 -26.706 -9.295 -1.427 1.00 0.00 O HETATM 52 OE21 CGU A 4 -25.557 -6.795 -2.678 1.00 0.00 O HETATM 53 OE22 CGU A 4 -25.538 -5.839 -0.718 1.00 0.00 O HETATM 0 HG CGU A 4 -24.739 -7.825 0.213 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -23.351 -7.961 -2.514 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -23.241 -9.448 -1.593 1.00 0.00 H new HETATM 0 HA CGU A 4 -21.265 -8.026 -1.105 1.00 0.00 H new ATOM 59 N TYR A 5 -22.899 -5.706 0.381 1.00 0.00 N ATOM 60 CA TYR A 5 -23.050 -4.228 0.517 1.00 0.00 C ATOM 61 C TYR A 5 -21.689 -3.593 0.826 1.00 0.00 C ATOM 62 O TYR A 5 -21.239 -2.728 0.101 1.00 0.00 O ATOM 63 CB TYR A 5 -24.061 -3.949 1.655 1.00 0.00 C ATOM 64 CG TYR A 5 -24.818 -2.636 1.383 1.00 0.00 C ATOM 65 CD1 TYR A 5 -25.546 -2.466 0.220 1.00 0.00 C ATOM 66 CD2 TYR A 5 -24.781 -1.603 2.301 1.00 0.00 C ATOM 67 CE1 TYR A 5 -26.223 -1.290 -0.021 1.00 0.00 C ATOM 68 CE2 TYR A 5 -25.461 -0.425 2.060 1.00 0.00 C ATOM 69 CZ TYR A 5 -26.187 -0.263 0.897 1.00 0.00 C ATOM 70 OH TYR A 5 -26.867 0.912 0.644 1.00 0.00 O ATOM 0 H TYR A 5 -23.280 -6.247 1.158 1.00 0.00 H new ATOM 0 HA TYR A 5 -23.419 -3.793 -0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.768 -4.775 1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.537 -3.885 2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -25.585 -3.263 -0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -24.216 -1.718 3.214 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -26.785 -1.173 -0.935 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -25.424 0.374 2.786 1.00 0.00 H new ATOM 0 HH TYR A 5 -26.739 1.532 1.392 1.00 0.00 H new ATOM 80 N GLN A 6 -21.074 -4.043 1.891 1.00 0.00 N ATOM 81 CA GLN A 6 -19.738 -3.494 2.285 1.00 0.00 C ATOM 82 C GLN A 6 -18.617 -4.071 1.404 1.00 0.00 C ATOM 83 O GLN A 6 -17.508 -3.574 1.418 1.00 0.00 O ATOM 84 CB GLN A 6 -19.483 -3.838 3.774 1.00 0.00 C ATOM 85 CG GLN A 6 -19.418 -2.534 4.602 1.00 0.00 C ATOM 86 CD GLN A 6 -20.823 -1.916 4.709 1.00 0.00 C ATOM 87 OE1 GLN A 6 -21.078 -0.829 4.229 1.00 0.00 O ATOM 88 NE2 GLN A 6 -21.760 -2.576 5.331 1.00 0.00 N ATOM 0 H GLN A 6 -21.440 -4.769 2.507 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.739 -2.413 2.145 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -20.278 -4.481 4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -18.550 -4.392 3.875 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -19.026 -2.743 5.597 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.734 -1.827 4.132 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -21.557 -3.489 5.738 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -22.696 -2.179 5.411 1.00 0.00 H new ATOM 97 N LYS A 7 -18.944 -5.101 0.666 1.00 0.00 N ATOM 98 CA LYS A 7 -17.949 -5.758 -0.235 1.00 0.00 C ATOM 99 C LYS A 7 -17.665 -4.840 -1.428 1.00 0.00 C ATOM 100 O LYS A 7 -16.532 -4.637 -1.816 1.00 0.00 O ATOM 101 CB LYS A 7 -18.534 -7.096 -0.709 1.00 0.00 C ATOM 102 CG LYS A 7 -17.607 -7.777 -1.745 1.00 0.00 C ATOM 103 CD LYS A 7 -17.534 -9.291 -1.450 1.00 0.00 C ATOM 104 CE LYS A 7 -16.844 -10.018 -2.618 1.00 0.00 C ATOM 105 NZ LYS A 7 -15.500 -9.428 -2.876 1.00 0.00 N ATOM 0 H LYS A 7 -19.873 -5.521 0.650 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.012 -5.940 0.292 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -18.676 -7.757 0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -19.517 -6.930 -1.150 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.985 -7.610 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.610 -7.338 -1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -16.983 -9.464 -0.526 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -18.537 -9.691 -1.303 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -16.744 -11.078 -2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.459 -9.944 -3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.948 -10.072 -3.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.609 -8.512 -3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.003 -9.288 -1.973 1.00 0.00 H new ATOM 119 N MET A 8 -18.733 -4.316 -1.969 1.00 0.00 N ATOM 120 CA MET A 8 -18.621 -3.400 -3.139 1.00 0.00 C ATOM 121 C MET A 8 -18.234 -1.994 -2.663 1.00 0.00 C ATOM 122 O MET A 8 -17.526 -1.284 -3.350 1.00 0.00 O ATOM 123 CB MET A 8 -19.977 -3.385 -3.860 1.00 0.00 C ATOM 124 CG MET A 8 -19.877 -2.622 -5.197 1.00 0.00 C ATOM 125 SD MET A 8 -21.431 -2.285 -6.062 1.00 0.00 S ATOM 126 CE MET A 8 -22.006 -0.923 -5.016 1.00 0.00 C ATOM 0 H MET A 8 -19.686 -4.486 -1.647 1.00 0.00 H new ATOM 0 HA MET A 8 -17.847 -3.742 -3.826 1.00 0.00 H new ATOM 0 HB2 MET A 8 -20.308 -4.407 -4.043 1.00 0.00 H new ATOM 0 HB3 MET A 8 -20.727 -2.916 -3.224 1.00 0.00 H new ATOM 0 HG2 MET A 8 -19.380 -1.671 -5.009 1.00 0.00 H new ATOM 0 HG3 MET A 8 -19.232 -3.192 -5.866 1.00 0.00 H new ATOM 0 HE1 MET A 8 -22.711 -0.307 -5.575 1.00 0.00 H new ATOM 0 HE2 MET A 8 -22.499 -1.327 -4.132 1.00 0.00 H new ATOM 0 HE3 MET A 8 -21.155 -0.314 -4.711 1.00 0.00 H new ATOM 136 N LEU A 9 -18.714 -1.637 -1.498 1.00 0.00 N ATOM 137 CA LEU A 9 -18.405 -0.291 -0.942 1.00 0.00 C ATOM 138 C LEU A 9 -16.959 -0.164 -0.485 1.00 0.00 C ATOM 139 O LEU A 9 -16.407 0.916 -0.574 1.00 0.00 O ATOM 140 CB LEU A 9 -19.401 -0.056 0.186 1.00 0.00 C ATOM 141 CG LEU A 9 -20.746 0.468 -0.431 1.00 0.00 C ATOM 142 CD1 LEU A 9 -20.629 1.991 -0.657 1.00 0.00 C ATOM 143 CD2 LEU A 9 -21.114 -0.183 -1.806 1.00 0.00 C ATOM 0 H LEU A 9 -19.307 -2.223 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.507 0.476 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.573 -0.981 0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -19.003 0.669 0.896 1.00 0.00 H new ATOM 0 HG LEU A 9 -21.529 0.202 0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -21.558 2.368 -1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -20.442 2.487 0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -19.805 2.195 -1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -22.056 0.232 -2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -20.326 0.026 -2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -21.217 -1.261 -1.682 1.00 0.00 H new HETATM 155 N CGU A 10 -16.367 -1.231 -0.006 1.00 0.00 N HETATM 156 CA CGU A 10 -14.942 -1.120 0.424 1.00 0.00 C HETATM 157 C CGU A 10 -14.163 -0.867 -0.888 1.00 0.00 C HETATM 158 O CGU A 10 -13.072 -0.335 -0.882 1.00 0.00 O HETATM 159 CB CGU A 10 -14.526 -2.448 1.104 1.00 0.00 C HETATM 160 CG CGU A 10 -14.182 -3.609 0.079 1.00 0.00 C HETATM 161 CD1 CGU A 10 -14.635 -4.992 0.604 1.00 0.00 C HETATM 162 CD2 CGU A 10 -12.698 -3.480 -0.336 1.00 0.00 C HETATM 163 OE11 CGU A 10 -14.574 -5.885 -0.225 1.00 0.00 O HETATM 164 OE12 CGU A 10 -15.006 -5.117 1.760 1.00 0.00 O HETATM 165 OE21 CGU A 10 -11.873 -3.703 0.532 1.00 0.00 O HETATM 166 OE22 CGU A 10 -12.469 -3.171 -1.497 1.00 0.00 O HETATM 0 HG CGU A 10 -14.759 -3.508 -0.840 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -13.658 -2.265 1.737 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -15.333 -2.780 1.758 1.00 0.00 H new HETATM 0 HA CGU A 10 -14.753 -0.325 1.146 1.00 0.00 H new ATOM 172 N ASN A 11 -14.806 -1.281 -1.960 1.00 0.00 N ATOM 173 CA ASN A 11 -14.289 -1.157 -3.347 1.00 0.00 C ATOM 174 C ASN A 11 -14.757 0.161 -3.985 1.00 0.00 C ATOM 175 O ASN A 11 -14.265 0.544 -5.027 1.00 0.00 O ATOM 176 CB ASN A 11 -14.790 -2.383 -4.151 1.00 0.00 C ATOM 177 CG ASN A 11 -13.636 -3.382 -4.355 1.00 0.00 C ATOM 178 OD1 ASN A 11 -12.522 -3.020 -4.679 1.00 0.00 O ATOM 179 ND2 ASN A 11 -13.858 -4.656 -4.181 1.00 0.00 N ATOM 0 H ASN A 11 -15.723 -1.725 -1.913 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.199 -1.138 -3.347 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.611 -2.866 -3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.179 -2.061 -5.117 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.103 -5.328 -4.317 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.786 -4.979 -3.909 1.00 0.00 H new ATOM 186 N LEU A 12 -15.695 0.849 -3.378 1.00 0.00 N ATOM 187 CA LEU A 12 -16.144 2.137 -3.992 1.00 0.00 C ATOM 188 C LEU A 12 -14.920 3.046 -4.074 1.00 0.00 C ATOM 189 O LEU A 12 -14.783 3.840 -4.982 1.00 0.00 O ATOM 190 CB LEU A 12 -17.275 2.749 -3.098 1.00 0.00 C ATOM 191 CG LEU A 12 -16.748 3.665 -1.950 1.00 0.00 C ATOM 192 CD1 LEU A 12 -16.454 5.094 -2.486 1.00 0.00 C ATOM 193 CD2 LEU A 12 -17.810 3.757 -0.843 1.00 0.00 C ATOM 0 H LEU A 12 -16.158 0.584 -2.508 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.554 2.002 -4.993 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.951 3.326 -3.729 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.860 1.938 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 12 -15.828 3.235 -1.555 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -16.087 5.720 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -15.699 5.040 -3.271 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -17.369 5.526 -2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -17.444 4.397 -0.040 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.728 4.179 -1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -18.013 2.761 -0.450 1.00 0.00 H new ATOM 205 N ARG A 13 -14.070 2.878 -3.097 1.00 0.00 N ATOM 206 CA ARG A 13 -12.822 3.669 -3.028 1.00 0.00 C ATOM 207 C ARG A 13 -11.673 2.861 -3.656 1.00 0.00 C ATOM 208 O ARG A 13 -10.774 3.427 -4.249 1.00 0.00 O ATOM 209 CB ARG A 13 -12.572 4.012 -1.532 1.00 0.00 C ATOM 210 CG ARG A 13 -12.153 2.796 -0.609 1.00 0.00 C ATOM 211 CD ARG A 13 -10.920 3.173 0.296 1.00 0.00 C ATOM 212 NE ARG A 13 -10.056 4.146 -0.446 1.00 0.00 N ATOM 213 CZ ARG A 13 -9.411 3.769 -1.523 1.00 0.00 C ATOM 214 NH1 ARG A 13 -9.483 2.527 -1.907 1.00 0.00 N ATOM 215 NH2 ARG A 13 -8.714 4.649 -2.181 1.00 0.00 N ATOM 0 H ARG A 13 -14.196 2.213 -2.334 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.893 4.600 -3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -11.791 4.771 -1.478 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.479 4.458 -1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.995 2.505 0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.904 1.934 -1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.260 3.610 1.235 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.350 2.279 0.549 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.969 5.106 -0.112 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.037 1.859 -1.371 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.985 2.222 -2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.676 5.615 -1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.206 4.373 -3.021 1.00 0.00 H new HETATM 229 N CGU A 14 -11.749 1.556 -3.508 1.00 0.00 N HETATM 230 CA CGU A 14 -10.700 0.636 -4.057 1.00 0.00 C HETATM 231 C CGU A 14 -10.909 0.248 -5.527 1.00 0.00 C HETATM 232 O CGU A 14 -10.042 0.513 -6.338 1.00 0.00 O HETATM 233 CB CGU A 14 -10.671 -0.641 -3.190 1.00 0.00 C HETATM 234 CG CGU A 14 -9.446 -0.702 -2.251 1.00 0.00 C HETATM 235 CD1 CGU A 14 -8.166 -0.626 -3.106 1.00 0.00 C HETATM 236 CD2 CGU A 14 -9.693 -1.902 -1.316 1.00 0.00 C HETATM 237 OE11 CGU A 14 -7.445 0.341 -2.911 1.00 0.00 O HETATM 238 OE12 CGU A 14 -7.980 -1.531 -3.901 1.00 0.00 O HETATM 239 OE21 CGU A 14 -9.546 -3.014 -1.794 1.00 0.00 O HETATM 240 OE22 CGU A 14 -10.022 -1.635 -0.172 1.00 0.00 O HETATM 0 HG CGU A 14 -9.296 0.139 -1.573 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -11.582 -0.690 -2.594 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -10.668 -1.516 -3.840 1.00 0.00 H new HETATM 0 HA CGU A 14 -9.754 1.176 -4.022 1.00 0.00 H new ATOM 246 N ALA A 15 -12.034 -0.360 -5.835 1.00 0.00 N ATOM 247 CA ALA A 15 -12.305 -0.769 -7.256 1.00 0.00 C ATOM 248 C ALA A 15 -12.300 0.437 -8.208 1.00 0.00 C ATOM 249 O ALA A 15 -12.333 0.276 -9.412 1.00 0.00 O ATOM 250 CB ALA A 15 -13.668 -1.473 -7.343 1.00 0.00 C ATOM 0 H ALA A 15 -12.772 -0.590 -5.169 1.00 0.00 H new ATOM 0 HA ALA A 15 -11.508 -1.447 -7.561 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.860 -1.768 -8.375 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.661 -2.359 -6.708 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.451 -0.793 -7.008 1.00 0.00 H new ATOM 256 N GLU A 16 -12.267 1.615 -7.638 1.00 0.00 N ATOM 257 CA GLU A 16 -12.251 2.855 -8.468 1.00 0.00 C ATOM 258 C GLU A 16 -10.808 3.067 -8.930 1.00 0.00 C ATOM 259 O GLU A 16 -10.530 3.159 -10.111 1.00 0.00 O ATOM 260 CB GLU A 16 -12.732 4.051 -7.604 1.00 0.00 C ATOM 261 CG GLU A 16 -13.836 4.829 -8.357 1.00 0.00 C ATOM 262 CD GLU A 16 -15.162 4.039 -8.321 1.00 0.00 C ATOM 263 OE1 GLU A 16 -15.318 3.184 -9.177 1.00 0.00 O ATOM 264 OE2 GLU A 16 -15.951 4.336 -7.438 1.00 0.00 O ATOM 0 H GLU A 16 -12.250 1.770 -6.630 1.00 0.00 H new ATOM 0 HA GLU A 16 -12.913 2.772 -9.330 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -13.115 3.691 -6.649 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.894 4.712 -7.383 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.976 5.809 -7.902 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.532 4.998 -9.390 1.00 0.00 H new ATOM 271 N VAL A 17 -9.937 3.130 -7.958 1.00 0.00 N ATOM 272 CA VAL A 17 -8.487 3.331 -8.202 1.00 0.00 C ATOM 273 C VAL A 17 -7.821 2.073 -8.795 1.00 0.00 C ATOM 274 O VAL A 17 -6.647 2.093 -9.114 1.00 0.00 O ATOM 275 CB VAL A 17 -7.826 3.729 -6.849 1.00 0.00 C ATOM 276 CG1 VAL A 17 -6.345 4.128 -7.072 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.579 4.940 -6.244 1.00 0.00 C ATOM 0 H VAL A 17 -10.185 3.047 -6.972 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.350 4.122 -8.939 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.875 2.876 -6.172 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.895 4.404 -6.118 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.802 3.285 -7.499 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.296 4.976 -7.755 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.117 5.219 -5.297 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.529 5.782 -6.935 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.622 4.672 -6.074 1.00 0.00 H new ATOM 287 N LYS A 18 -8.586 1.013 -8.929 1.00 0.00 N ATOM 288 CA LYS A 18 -8.031 -0.258 -9.498 1.00 0.00 C ATOM 289 C LYS A 18 -7.395 -0.015 -10.879 1.00 0.00 C ATOM 290 O LYS A 18 -6.496 -0.726 -11.284 1.00 0.00 O ATOM 291 CB LYS A 18 -9.180 -1.304 -9.603 1.00 0.00 C ATOM 292 CG LYS A 18 -10.157 -1.010 -10.775 1.00 0.00 C ATOM 293 CD LYS A 18 -9.628 -1.611 -12.110 1.00 0.00 C ATOM 294 CE LYS A 18 -10.703 -2.488 -12.784 1.00 0.00 C ATOM 295 NZ LYS A 18 -10.636 -2.317 -14.262 1.00 0.00 N ATOM 0 H LYS A 18 -9.571 0.974 -8.668 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.248 -0.634 -8.839 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.750 -2.297 -9.735 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.738 -1.320 -8.667 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.138 -1.428 -10.548 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.286 0.067 -10.883 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.334 -0.807 -12.784 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.736 -2.207 -11.917 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.549 -3.535 -12.522 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.693 -2.211 -12.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.362 -2.909 -14.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.804 -1.320 -14.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.696 -2.602 -14.602 1.00 0.00 H new ATOM 309 N LYS A 19 -7.897 0.993 -11.551 1.00 0.00 N ATOM 310 CA LYS A 19 -7.384 1.357 -12.907 1.00 0.00 C ATOM 311 C LYS A 19 -5.909 1.756 -12.802 1.00 0.00 C ATOM 312 O LYS A 19 -5.083 1.310 -13.575 1.00 0.00 O ATOM 313 CB LYS A 19 -8.215 2.544 -13.463 1.00 0.00 C ATOM 314 CG LYS A 19 -9.265 2.042 -14.494 1.00 0.00 C ATOM 315 CD LYS A 19 -9.280 2.963 -15.748 1.00 0.00 C ATOM 316 CE LYS A 19 -10.391 4.035 -15.635 1.00 0.00 C ATOM 317 NZ LYS A 19 -11.373 3.856 -16.742 1.00 0.00 N ATOM 0 H LYS A 19 -8.653 1.587 -11.210 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.476 0.505 -13.580 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.718 3.058 -12.644 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.552 3.269 -13.935 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.033 1.019 -14.790 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.254 2.025 -14.036 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.311 3.449 -15.858 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.439 2.362 -16.643 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.894 3.951 -14.672 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.954 5.032 -15.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.119 4.577 -16.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.888 3.957 -17.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.799 2.909 -16.679 1.00 0.00 H new ATOM 331 N ASN A 20 -5.635 2.592 -11.833 1.00 0.00 N ATOM 332 CA ASN A 20 -4.241 3.073 -11.603 1.00 0.00 C ATOM 333 C ASN A 20 -3.369 1.968 -10.986 1.00 0.00 C ATOM 334 O ASN A 20 -2.157 2.021 -11.088 1.00 0.00 O ATOM 335 CB ASN A 20 -4.300 4.302 -10.667 1.00 0.00 C ATOM 336 CG ASN A 20 -3.274 5.354 -11.116 1.00 0.00 C ATOM 337 OD1 ASN A 20 -3.178 5.700 -12.277 1.00 0.00 O ATOM 338 ND2 ASN A 20 -2.486 5.893 -10.226 1.00 0.00 N ATOM 0 H ASN A 20 -6.327 2.966 -11.184 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.789 3.348 -12.556 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -5.302 4.731 -10.679 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -4.096 3.998 -9.640 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.802 6.594 -10.509 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.555 5.613 -9.248 1.00 0.00 H new ATOM 345 N ALA A 21 -4.009 1.006 -10.369 1.00 0.00 N ATOM 346 CA ALA A 21 -3.261 -0.122 -9.730 1.00 0.00 C ATOM 347 C ALA A 21 -2.726 -1.084 -10.802 1.00 0.00 C ATOM 348 O ALA A 21 -1.558 -1.410 -10.844 1.00 0.00 O ATOM 349 CB ALA A 21 -4.206 -0.868 -8.776 1.00 0.00 C ATOM 0 H ALA A 21 -5.024 0.953 -10.280 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.412 0.274 -9.173 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.671 -1.692 -8.305 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.564 -0.182 -8.008 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.054 -1.260 -9.337 1.00 0.00 H new HETATM 355 N NH2 A 22 -3.553 -1.562 -11.695 1.00 0.00 N TER 358 NH2 A 22