USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=3 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 Set 1.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 165:sc= 0 (180deg=-0.167) USER MOD Single : A 6 GLN : amide:sc= 0.255 X(o=0.25,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc=-0.00341 (180deg=-0.456) USER MOD Single : A 11 ASN : amide:sc=-0.00889 X(o=-0.0089,f=-0.29) 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= -0.0905 X(o=-0.091,f=-0.091) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.157 -3.888 5.885 1.00 0.00 N ATOM 2 CA GLY A 1 -28.379 -4.645 4.881 1.00 0.00 C ATOM 3 C GLY A 1 -27.157 -3.878 4.504 1.00 0.00 C ATOM 4 O GLY A 1 -26.838 -3.763 3.335 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.114 -4.289 5.957 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.685 -3.951 6.810 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.220 -2.891 5.596 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.099 -5.618 5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.990 -4.830 3.998 1.00 0.00 H new ATOM 10 N GLU A 2 -26.495 -3.368 5.510 1.00 0.00 N ATOM 11 CA GLU A 2 -25.246 -2.566 5.311 1.00 0.00 C ATOM 12 C GLU A 2 -23.983 -3.439 5.263 1.00 0.00 C ATOM 13 O GLU A 2 -22.983 -3.048 4.693 1.00 0.00 O ATOM 14 CB GLU A 2 -25.131 -1.542 6.466 1.00 0.00 C ATOM 15 CG GLU A 2 -25.171 -2.242 7.860 1.00 0.00 C ATOM 16 CD GLU A 2 -23.783 -2.137 8.519 1.00 0.00 C ATOM 17 OE1 GLU A 2 -22.973 -2.998 8.226 1.00 0.00 O ATOM 18 OE2 GLU A 2 -23.609 -1.198 9.276 1.00 0.00 O ATOM 0 H GLU A 2 -26.773 -3.476 6.485 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.317 -2.063 4.347 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.201 -0.982 6.366 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.946 -0.821 6.397 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -25.924 -1.774 8.494 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -25.455 -3.288 7.747 1.00 0.00 H new HETATM 25 N CGU A 3 -24.082 -4.596 5.867 1.00 0.00 N HETATM 26 CA CGU A 3 -22.941 -5.561 5.914 1.00 0.00 C HETATM 27 C CGU A 3 -22.561 -6.028 4.509 1.00 0.00 C HETATM 28 O CGU A 3 -21.423 -5.932 4.094 1.00 0.00 O HETATM 29 CB CGU A 3 -23.360 -6.763 6.783 1.00 0.00 C HETATM 30 CG CGU A 3 -23.653 -6.267 8.234 1.00 0.00 C HETATM 31 CD1 CGU A 3 -22.362 -6.436 9.063 1.00 0.00 C HETATM 32 CD2 CGU A 3 -25.004 -6.855 8.691 1.00 0.00 C HETATM 33 OE11 CGU A 3 -22.171 -7.523 9.581 1.00 0.00 O HETATM 34 OE12 CGU A 3 -21.632 -5.461 9.129 1.00 0.00 O HETATM 35 OE21 CGU A 3 -24.979 -7.934 9.257 1.00 0.00 O HETATM 36 OE22 CGU A 3 -25.991 -6.183 8.444 1.00 0.00 O HETATM 0 HG CGU A 3 -23.848 -5.202 8.361 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -24.245 -7.240 6.363 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -22.569 -7.513 6.794 1.00 0.00 H new HETATM 0 HA CGU A 3 -22.067 -5.072 6.344 1.00 0.00 H new HETATM 42 N CGU A 4 -23.560 -6.522 3.831 1.00 0.00 N HETATM 43 CA CGU A 4 -23.399 -7.032 2.440 1.00 0.00 C HETATM 44 C CGU A 4 -22.963 -5.906 1.495 1.00 0.00 C HETATM 45 O CGU A 4 -22.198 -6.125 0.575 1.00 0.00 O HETATM 46 CB CGU A 4 -24.748 -7.620 1.986 1.00 0.00 C HETATM 47 CG CGU A 4 -25.926 -6.630 2.305 1.00 0.00 C HETATM 48 CD1 CGU A 4 -26.821 -7.290 3.373 1.00 0.00 C HETATM 49 CD2 CGU A 4 -26.508 -6.127 0.964 1.00 0.00 C HETATM 50 OE11 CGU A 4 -27.852 -7.816 2.988 1.00 0.00 O HETATM 51 OE12 CGU A 4 -26.417 -7.231 4.525 1.00 0.00 O HETATM 52 OE21 CGU A 4 -26.184 -4.999 0.624 1.00 0.00 O HETATM 53 OE22 CGU A 4 -27.239 -6.891 0.356 1.00 0.00 O HETATM 0 HG CGU A 4 -25.660 -5.690 2.789 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -24.719 -7.824 0.916 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -24.922 -8.572 2.487 1.00 0.00 H new HETATM 0 HA CGU A 4 -22.626 -7.800 2.415 1.00 0.00 H new ATOM 59 N TYR A 5 -23.472 -4.729 1.765 1.00 0.00 N ATOM 60 CA TYR A 5 -23.141 -3.535 0.935 1.00 0.00 C ATOM 61 C TYR A 5 -21.692 -3.091 1.172 1.00 0.00 C ATOM 62 O TYR A 5 -21.091 -2.479 0.312 1.00 0.00 O ATOM 63 CB TYR A 5 -24.118 -2.402 1.306 1.00 0.00 C ATOM 64 CG TYR A 5 -24.353 -1.515 0.071 1.00 0.00 C ATOM 65 CD1 TYR A 5 -25.042 -2.008 -1.024 1.00 0.00 C ATOM 66 CD2 TYR A 5 -23.883 -0.216 0.037 1.00 0.00 C ATOM 67 CE1 TYR A 5 -25.252 -1.217 -2.133 1.00 0.00 C ATOM 68 CE2 TYR A 5 -24.094 0.575 -1.074 1.00 0.00 C ATOM 69 CZ TYR A 5 -24.780 0.078 -2.166 1.00 0.00 C ATOM 70 OH TYR A 5 -24.996 0.868 -3.277 1.00 0.00 O ATOM 0 H TYR A 5 -24.112 -4.545 2.538 1.00 0.00 H new ATOM 0 HA TYR A 5 -23.240 -3.784 -0.122 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -25.063 -2.819 1.654 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.711 -1.807 2.124 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -25.418 -3.020 -1.009 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -23.347 0.183 0.886 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -25.790 -1.614 -2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -23.721 1.588 -1.090 1.00 0.00 H new ATOM 0 HH TYR A 5 -24.598 1.752 -3.132 1.00 0.00 H new ATOM 80 N GLN A 6 -21.185 -3.420 2.337 1.00 0.00 N ATOM 81 CA GLN A 6 -19.781 -3.056 2.707 1.00 0.00 C ATOM 82 C GLN A 6 -18.783 -3.683 1.720 1.00 0.00 C ATOM 83 O GLN A 6 -17.735 -3.125 1.457 1.00 0.00 O ATOM 84 CB GLN A 6 -19.494 -3.564 4.132 1.00 0.00 C ATOM 85 CG GLN A 6 -18.369 -2.731 4.775 1.00 0.00 C ATOM 86 CD GLN A 6 -17.787 -3.514 5.957 1.00 0.00 C ATOM 87 OE1 GLN A 6 -18.095 -3.258 7.104 1.00 0.00 O ATOM 88 NE2 GLN A 6 -16.938 -4.477 5.717 1.00 0.00 N ATOM 0 H GLN A 6 -21.693 -3.933 3.057 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.668 -1.973 2.667 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -20.397 -3.499 4.738 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -19.206 -4.615 4.101 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.590 -2.520 4.042 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.757 -1.770 5.113 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.675 -4.697 4.756 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.538 -5.009 6.490 1.00 0.00 H new ATOM 97 N LYS A 7 -19.158 -4.831 1.211 1.00 0.00 N ATOM 98 CA LYS A 7 -18.306 -5.575 0.234 1.00 0.00 C ATOM 99 C LYS A 7 -18.123 -4.746 -1.046 1.00 0.00 C ATOM 100 O LYS A 7 -17.023 -4.606 -1.546 1.00 0.00 O ATOM 101 CB LYS A 7 -18.996 -6.924 -0.077 1.00 0.00 C ATOM 102 CG LYS A 7 -17.943 -7.965 -0.520 1.00 0.00 C ATOM 103 CD LYS A 7 -18.551 -9.392 -0.465 1.00 0.00 C ATOM 104 CE LYS A 7 -19.273 -9.732 -1.788 1.00 0.00 C ATOM 105 NZ LYS A 7 -20.700 -9.304 -1.720 1.00 0.00 N ATOM 0 H LYS A 7 -20.039 -5.293 1.438 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.317 -5.757 0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.526 -7.283 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -19.740 -6.789 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.605 -7.744 -1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -17.068 -7.908 0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -17.763 -10.121 -0.278 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -19.253 -9.461 0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -18.776 -9.234 -2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -19.216 -10.804 -1.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -21.269 -9.889 -2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -21.051 -9.419 -0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -20.777 -8.305 -2.000 1.00 0.00 H new ATOM 119 N MET A 8 -19.222 -4.222 -1.531 1.00 0.00 N ATOM 120 CA MET A 8 -19.195 -3.387 -2.773 1.00 0.00 C ATOM 121 C MET A 8 -18.470 -2.069 -2.475 1.00 0.00 C ATOM 122 O MET A 8 -17.728 -1.572 -3.300 1.00 0.00 O ATOM 123 CB MET A 8 -20.651 -3.122 -3.216 1.00 0.00 C ATOM 124 CG MET A 8 -20.699 -2.722 -4.707 1.00 0.00 C ATOM 125 SD MET A 8 -20.508 -0.967 -5.113 1.00 0.00 S ATOM 126 CE MET A 8 -22.244 -0.465 -4.990 1.00 0.00 C ATOM 0 H MET A 8 -20.146 -4.338 -1.115 1.00 0.00 H new ATOM 0 HA MET A 8 -18.665 -3.901 -3.574 1.00 0.00 H new ATOM 0 HB2 MET A 8 -21.255 -4.015 -3.053 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.084 -2.329 -2.607 1.00 0.00 H new ATOM 0 HG2 MET A 8 -19.917 -3.274 -5.228 1.00 0.00 H new ATOM 0 HG3 MET A 8 -21.652 -3.059 -5.114 1.00 0.00 H new ATOM 0 HE1 MET A 8 -22.331 0.599 -5.209 1.00 0.00 H new ATOM 0 HE2 MET A 8 -22.839 -1.033 -5.706 1.00 0.00 H new ATOM 0 HE3 MET A 8 -22.608 -0.659 -3.981 1.00 0.00 H new ATOM 136 N LEU A 9 -18.716 -1.552 -1.294 1.00 0.00 N ATOM 137 CA LEU A 9 -18.080 -0.276 -0.864 1.00 0.00 C ATOM 138 C LEU A 9 -16.557 -0.396 -0.868 1.00 0.00 C ATOM 139 O LEU A 9 -15.862 0.499 -1.306 1.00 0.00 O ATOM 140 CB LEU A 9 -18.552 0.084 0.561 1.00 0.00 C ATOM 141 CG LEU A 9 -19.184 1.489 0.555 1.00 0.00 C ATOM 142 CD1 LEU A 9 -19.529 1.884 2.004 1.00 0.00 C ATOM 143 CD2 LEU A 9 -18.200 2.550 -0.037 1.00 0.00 C ATOM 0 H LEU A 9 -19.340 -1.970 -0.604 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.373 0.504 -1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.277 -0.651 0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -17.710 0.056 1.252 1.00 0.00 H new ATOM 0 HG LEU A 9 -20.080 1.464 -0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -19.977 2.877 2.013 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -20.234 1.164 2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -18.620 1.891 2.606 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -18.674 3.531 -0.028 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -17.292 2.580 0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -17.946 2.279 -1.062 1.00 0.00 H new HETATM 155 N CGU A 10 -16.102 -1.518 -0.372 1.00 0.00 N HETATM 156 CA CGU A 10 -14.641 -1.812 -0.293 1.00 0.00 C HETATM 157 C CGU A 10 -13.974 -1.627 -1.655 1.00 0.00 C HETATM 158 O CGU A 10 -12.837 -1.207 -1.738 1.00 0.00 O HETATM 159 CB CGU A 10 -14.462 -3.268 0.189 1.00 0.00 C HETATM 160 CG CGU A 10 -13.949 -3.287 1.649 1.00 0.00 C HETATM 161 CD1 CGU A 10 -12.418 -3.065 1.591 1.00 0.00 C HETATM 162 CD2 CGU A 10 -14.572 -4.536 2.321 1.00 0.00 C HETATM 163 OE11 CGU A 10 -11.709 -4.056 1.529 1.00 0.00 O HETATM 164 OE12 CGU A 10 -12.036 -1.905 1.611 1.00 0.00 O HETATM 165 OE21 CGU A 10 -15.591 -4.348 2.966 1.00 0.00 O HETATM 166 OE22 CGU A 10 -14.005 -5.602 2.150 1.00 0.00 O HETATM 0 HG CGU A 10 -14.263 -2.488 2.321 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -15.411 -3.800 0.122 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -13.757 -3.789 -0.459 1.00 0.00 H new HETATM 0 HA CGU A 10 -14.170 -1.121 0.406 1.00 0.00 H new ATOM 172 N ASN A 11 -14.729 -1.951 -2.671 1.00 0.00 N ATOM 173 CA ASN A 11 -14.241 -1.831 -4.073 1.00 0.00 C ATOM 174 C ASN A 11 -14.452 -0.404 -4.591 1.00 0.00 C ATOM 175 O ASN A 11 -13.681 0.082 -5.396 1.00 0.00 O ATOM 176 CB ASN A 11 -15.020 -2.848 -4.939 1.00 0.00 C ATOM 177 CG ASN A 11 -14.200 -3.204 -6.186 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.038 -3.547 -6.108 1.00 0.00 O ATOM 179 ND2 ASN A 11 -14.768 -3.136 -7.359 1.00 0.00 N ATOM 0 H ASN A 11 -15.683 -2.301 -2.584 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.173 -2.043 -4.121 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.228 -3.748 -4.360 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.982 -2.428 -5.233 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -14.236 -3.370 -8.197 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.744 -2.849 -7.437 1.00 0.00 H new ATOM 186 N LEU A 12 -15.497 0.220 -4.103 1.00 0.00 N ATOM 187 CA LEU A 12 -15.827 1.616 -4.521 1.00 0.00 C ATOM 188 C LEU A 12 -14.747 2.609 -4.122 1.00 0.00 C ATOM 189 O LEU A 12 -14.234 3.322 -4.963 1.00 0.00 O ATOM 190 CB LEU A 12 -17.172 2.034 -3.874 1.00 0.00 C ATOM 191 CG LEU A 12 -18.292 2.075 -4.931 1.00 0.00 C ATOM 192 CD1 LEU A 12 -19.644 2.232 -4.209 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.072 3.279 -5.883 1.00 0.00 C ATOM 0 H LEU A 12 -16.142 -0.185 -3.425 1.00 0.00 H new ATOM 0 HA LEU A 12 -15.899 1.629 -5.609 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.436 1.331 -3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.069 3.014 -3.408 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.283 1.155 -5.515 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.448 2.263 -4.945 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -19.798 1.387 -3.538 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.644 3.157 -3.633 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -18.867 3.303 -6.629 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.086 4.205 -5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.109 3.176 -6.383 1.00 0.00 H new ATOM 205 N ARG A 13 -14.439 2.628 -2.850 1.00 0.00 N ATOM 206 CA ARG A 13 -13.387 3.566 -2.362 1.00 0.00 C ATOM 207 C ARG A 13 -12.064 3.212 -3.056 1.00 0.00 C ATOM 208 O ARG A 13 -11.290 4.094 -3.370 1.00 0.00 O ATOM 209 CB ARG A 13 -13.242 3.447 -0.811 1.00 0.00 C ATOM 210 CG ARG A 13 -13.262 1.980 -0.313 1.00 0.00 C ATOM 211 CD ARG A 13 -12.295 1.807 0.882 1.00 0.00 C ATOM 212 NE ARG A 13 -10.886 2.023 0.413 1.00 0.00 N ATOM 213 CZ ARG A 13 -10.187 1.064 -0.145 1.00 0.00 C ATOM 214 NH1 ARG A 13 -10.710 -0.123 -0.312 1.00 0.00 N ATOM 215 NH2 ARG A 13 -8.965 1.332 -0.519 1.00 0.00 N ATOM 0 H ARG A 13 -14.867 2.040 -2.135 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.661 4.595 -2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -12.309 3.917 -0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -14.051 3.999 -0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.273 1.704 -0.015 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -12.974 1.310 -1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.541 2.518 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.400 0.809 1.308 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.460 2.942 0.532 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.666 -0.306 -0.008 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.162 -0.865 -0.747 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.580 2.266 -0.374 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.395 0.608 -0.956 1.00 0.00 H new HETATM 229 N CGU A 14 -11.850 1.932 -3.280 1.00 0.00 N HETATM 230 CA CGU A 14 -10.603 1.466 -3.953 1.00 0.00 C HETATM 231 C CGU A 14 -10.555 2.012 -5.382 1.00 0.00 C HETATM 232 O CGU A 14 -9.492 2.293 -5.903 1.00 0.00 O HETATM 233 CB CGU A 14 -10.585 -0.083 -3.995 1.00 0.00 C HETATM 234 CG CGU A 14 -9.315 -0.623 -3.303 1.00 0.00 C HETATM 235 CD1 CGU A 14 -8.092 -0.085 -4.084 1.00 0.00 C HETATM 236 CD2 CGU A 14 -9.501 -2.139 -3.067 1.00 0.00 C HETATM 237 OE11 CGU A 14 -7.417 0.771 -3.535 1.00 0.00 O HETATM 238 OE12 CGU A 14 -7.902 -0.561 -5.191 1.00 0.00 O HETATM 239 OE21 CGU A 14 -10.266 -2.461 -2.172 1.00 0.00 O HETATM 240 OE22 CGU A 14 -8.869 -2.889 -3.791 1.00 0.00 O HETATM 0 HG CGU A 14 -9.122 -0.265 -2.292 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -11.473 -0.477 -3.500 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -10.618 -0.426 -5.029 1.00 0.00 H new HETATM 0 HA CGU A 14 -9.738 1.827 -3.397 1.00 0.00 H new ATOM 246 N ALA A 15 -11.723 2.143 -5.961 1.00 0.00 N ATOM 247 CA ALA A 15 -11.824 2.664 -7.361 1.00 0.00 C ATOM 248 C ALA A 15 -11.541 4.169 -7.386 1.00 0.00 C ATOM 249 O ALA A 15 -11.053 4.691 -8.370 1.00 0.00 O ATOM 250 CB ALA A 15 -13.238 2.394 -7.902 1.00 0.00 C ATOM 0 H ALA A 15 -12.615 1.911 -5.523 1.00 0.00 H new ATOM 0 HA ALA A 15 -11.088 2.158 -7.986 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.316 2.772 -8.921 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.431 1.321 -7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.971 2.897 -7.272 1.00 0.00 H new ATOM 256 N GLU A 16 -11.857 4.822 -6.295 1.00 0.00 N ATOM 257 CA GLU A 16 -11.625 6.295 -6.207 1.00 0.00 C ATOM 258 C GLU A 16 -10.141 6.610 -5.990 1.00 0.00 C ATOM 259 O GLU A 16 -9.658 7.614 -6.471 1.00 0.00 O ATOM 260 CB GLU A 16 -12.455 6.865 -5.043 1.00 0.00 C ATOM 261 CG GLU A 16 -12.529 8.405 -5.186 1.00 0.00 C ATOM 262 CD GLU A 16 -13.636 8.944 -4.270 1.00 0.00 C ATOM 263 OE1 GLU A 16 -14.753 9.020 -4.757 1.00 0.00 O ATOM 264 OE2 GLU A 16 -13.304 9.249 -3.136 1.00 0.00 O ATOM 0 H GLU A 16 -12.265 4.398 -5.462 1.00 0.00 H new ATOM 0 HA GLU A 16 -11.932 6.754 -7.147 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -13.458 6.437 -5.050 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -12.001 6.596 -4.089 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.571 8.853 -4.922 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.733 8.677 -6.222 1.00 0.00 H new ATOM 271 N VAL A 17 -9.460 5.747 -5.276 1.00 0.00 N ATOM 272 CA VAL A 17 -8.007 5.945 -4.993 1.00 0.00 C ATOM 273 C VAL A 17 -7.218 6.156 -6.297 1.00 0.00 C ATOM 274 O VAL A 17 -6.272 6.919 -6.339 1.00 0.00 O ATOM 275 CB VAL A 17 -7.479 4.695 -4.227 1.00 0.00 C ATOM 276 CG1 VAL A 17 -5.951 4.803 -4.004 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.186 4.581 -2.847 1.00 0.00 C ATOM 0 H VAL A 17 -9.858 4.900 -4.871 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.871 6.838 -4.383 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.694 3.810 -4.826 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.598 3.922 -3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.446 4.867 -4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.731 5.696 -3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.812 3.705 -2.318 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.982 5.475 -2.258 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.261 4.483 -2.996 1.00 0.00 H new ATOM 287 N LYS A 18 -7.652 5.462 -7.320 1.00 0.00 N ATOM 288 CA LYS A 18 -6.991 5.557 -8.659 1.00 0.00 C ATOM 289 C LYS A 18 -7.085 6.991 -9.204 1.00 0.00 C ATOM 290 O LYS A 18 -6.076 7.626 -9.448 1.00 0.00 O ATOM 291 CB LYS A 18 -7.688 4.574 -9.632 1.00 0.00 C ATOM 292 CG LYS A 18 -6.951 3.203 -9.659 1.00 0.00 C ATOM 293 CD LYS A 18 -6.308 2.975 -11.056 1.00 0.00 C ATOM 294 CE LYS A 18 -6.182 1.464 -11.358 1.00 0.00 C ATOM 295 NZ LYS A 18 -4.786 1.004 -11.117 1.00 0.00 N ATOM 0 H LYS A 18 -8.448 4.825 -7.283 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.937 5.297 -8.562 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.724 4.428 -9.328 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.707 5.001 -10.635 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.182 3.178 -8.887 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.652 2.399 -9.436 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.914 3.455 -11.824 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.323 3.441 -11.089 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.871 0.902 -10.728 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.463 1.268 -12.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.715 -0.013 -11.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.136 1.529 -11.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.531 1.174 -10.123 1.00 0.00 H new ATOM 309 N LYS A 19 -8.299 7.455 -9.373 1.00 0.00 N ATOM 310 CA LYS A 19 -8.522 8.840 -9.898 1.00 0.00 C ATOM 311 C LYS A 19 -8.100 9.918 -8.883 1.00 0.00 C ATOM 312 O LYS A 19 -7.958 11.072 -9.243 1.00 0.00 O ATOM 313 CB LYS A 19 -10.022 9.005 -10.255 1.00 0.00 C ATOM 314 CG LYS A 19 -10.924 8.706 -9.031 1.00 0.00 C ATOM 315 CD LYS A 19 -12.303 9.386 -9.199 1.00 0.00 C ATOM 316 CE LYS A 19 -12.257 10.805 -8.599 1.00 0.00 C ATOM 317 NZ LYS A 19 -13.635 11.366 -8.526 1.00 0.00 N ATOM 0 H LYS A 19 -9.150 6.931 -9.169 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.903 8.974 -10.785 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.206 10.020 -10.606 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.280 8.333 -11.073 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.053 7.629 -8.921 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.443 9.064 -8.121 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.569 9.435 -10.255 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.074 8.796 -8.703 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.813 10.775 -7.604 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.624 11.448 -9.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.599 12.323 -8.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.043 11.410 -9.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.226 10.757 -7.925 1.00 0.00 H new ATOM 331 N ASN A 20 -7.911 9.513 -7.650 1.00 0.00 N ATOM 332 CA ASN A 20 -7.497 10.477 -6.582 1.00 0.00 C ATOM 333 C ASN A 20 -5.997 10.805 -6.693 1.00 0.00 C ATOM 334 O ASN A 20 -5.486 11.617 -5.945 1.00 0.00 O ATOM 335 CB ASN A 20 -7.808 9.850 -5.207 1.00 0.00 C ATOM 336 CG ASN A 20 -7.724 10.931 -4.122 1.00 0.00 C ATOM 337 OD1 ASN A 20 -6.827 10.940 -3.303 1.00 0.00 O ATOM 338 ND2 ASN A 20 -8.642 11.857 -4.084 1.00 0.00 N ATOM 0 H ASN A 20 -8.027 8.550 -7.336 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.050 11.409 -6.700 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.803 9.404 -5.215 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -7.101 9.048 -4.992 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.604 12.584 -3.369 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.398 11.854 -4.769 1.00 0.00 H new ATOM 345 N ALA A 21 -5.338 10.163 -7.627 1.00 0.00 N ATOM 346 CA ALA A 21 -3.875 10.387 -7.844 1.00 0.00 C ATOM 347 C ALA A 21 -3.627 11.676 -8.656 1.00 0.00 C ATOM 348 O ALA A 21 -2.658 11.804 -9.377 1.00 0.00 O ATOM 349 CB ALA A 21 -3.313 9.160 -8.583 1.00 0.00 C ATOM 0 H ALA A 21 -5.760 9.482 -8.258 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.372 10.512 -6.885 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.245 9.296 -8.755 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.472 8.267 -7.979 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.823 9.046 -9.540 1.00 0.00 H new HETATM 355 N NH2 A 22 -4.481 12.659 -8.567 1.00 0.00 N TER 358 NH2 A 22