USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 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 H : A 7 CGU N : A 6 ALA 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.144 K(o=-0.14,f=-1) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.35! C(o=-4.7!,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.015 -1.340 5.634 1.00 0.00 N ATOM 2 CA GLY A 1 1.702 -2.438 4.897 1.00 0.00 C ATOM 3 C GLY A 1 3.084 -2.677 5.510 1.00 0.00 C ATOM 4 O GLY A 1 3.993 -1.888 5.339 1.00 0.00 O ATOM 0 H1 GLY A 1 0.076 -1.177 5.218 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.909 -1.606 6.634 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.580 -0.469 5.565 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.108 -3.351 4.946 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.800 -2.177 3.843 1.00 0.00 H new ATOM 10 N GLU A 2 3.250 -3.757 6.221 1.00 0.00 N ATOM 11 CA GLU A 2 4.574 -4.045 6.840 1.00 0.00 C ATOM 12 C GLU A 2 5.612 -4.264 5.740 1.00 0.00 C ATOM 13 O GLU A 2 6.783 -4.459 6.005 1.00 0.00 O ATOM 14 CB GLU A 2 4.467 -5.306 7.700 1.00 0.00 C ATOM 15 CG GLU A 2 3.924 -6.455 6.849 1.00 0.00 C ATOM 16 CD GLU A 2 3.658 -7.671 7.738 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.599 -8.149 8.350 1.00 0.00 O ATOM 18 OE2 GLU A 2 2.519 -8.104 7.790 1.00 0.00 O1- ATOM 0 H GLU A 2 2.526 -4.453 6.400 1.00 0.00 H new ATOM 0 HA GLU A 2 4.878 -3.204 7.463 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.445 -5.568 8.104 1.00 0.00 H new ATOM 0 HB3 GLU A 2 3.809 -5.125 8.550 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.005 -6.148 6.350 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.640 -6.712 6.068 1.00 0.00 H new HETATM 25 N CGU A 3 5.192 -4.236 4.506 1.00 0.00 N HETATM 26 CA CGU A 3 6.153 -4.445 3.385 1.00 0.00 C HETATM 27 C CGU A 3 6.717 -3.096 2.939 1.00 0.00 C HETATM 28 O CGU A 3 7.849 -2.997 2.508 1.00 0.00 O HETATM 29 CB CGU A 3 5.424 -5.103 2.211 1.00 0.00 C HETATM 30 CG CGU A 3 6.385 -5.248 1.029 1.00 0.00 C HETATM 31 CD1 CGU A 3 7.514 -6.213 1.395 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.631 -5.809 -0.179 1.00 0.00 C HETATM 33 OE11 CGU A 3 8.504 -6.231 0.682 1.00 0.00 O HETATM 34 OE12 CGU A 3 7.369 -6.917 2.379 1.00 0.00 O HETATM 35 OE21 CGU A 3 4.761 -6.640 0.023 1.00 0.00 O HETATM 36 OE22 CGU A 3 5.938 -5.398 -1.286 1.00 0.00 O HETATM 0 HG CGU A 3 6.800 -4.269 0.788 1.00 0.00 H new HETATM 0 HB3 CGU A 3 5.045 -6.081 2.507 1.00 0.00 H new HETATM 0 HB2 CGU A 3 4.562 -4.501 1.921 1.00 0.00 H new HETATM 0 HA CGU A 3 6.968 -5.088 3.718 1.00 0.00 H new HETATM 42 N CGU A 4 5.934 -2.058 3.033 1.00 0.00 N HETATM 43 CA CGU A 4 6.421 -0.717 2.609 1.00 0.00 C HETATM 44 C CGU A 4 7.259 -0.094 3.729 1.00 0.00 C HETATM 45 O CGU A 4 8.144 0.703 3.484 1.00 0.00 O HETATM 46 CB CGU A 4 5.219 0.184 2.305 1.00 0.00 C HETATM 47 CG CGU A 4 5.706 1.540 1.789 1.00 0.00 C HETATM 48 CD1 CGU A 4 6.372 2.316 2.926 1.00 0.00 C HETATM 49 CD2 CGU A 4 4.515 2.351 1.274 1.00 0.00 C HETATM 50 OE11 CGU A 4 5.739 2.477 3.957 1.00 0.00 O HETATM 51 OE12 CGU A 4 7.504 2.734 2.749 1.00 0.00 O HETATM 52 OE21 CGU A 4 4.743 3.293 0.532 1.00 0.00 O HETATM 53 OE22 CGU A 4 3.398 2.018 1.630 1.00 0.00 O HETATM 0 HG CGU A 4 6.422 1.376 0.983 1.00 0.00 H new HETATM 0 HB3 CGU A 4 4.577 -0.289 1.562 1.00 0.00 H new HETATM 0 HB2 CGU A 4 4.619 0.321 3.204 1.00 0.00 H new HETATM 0 HA CGU A 4 7.037 -0.819 1.716 1.00 0.00 H new ATOM 59 N LEU A 5 6.990 -0.447 4.955 1.00 0.00 N ATOM 60 CA LEU A 5 7.771 0.132 6.084 1.00 0.00 C ATOM 61 C LEU A 5 9.250 -0.226 5.925 1.00 0.00 C ATOM 62 O LEU A 5 10.123 0.505 6.348 1.00 0.00 O ATOM 63 CB LEU A 5 7.252 -0.435 7.404 1.00 0.00 C ATOM 64 CG LEU A 5 7.318 0.646 8.482 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.658 0.135 9.763 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.781 0.994 8.766 1.00 0.00 C ATOM 0 H LEU A 5 6.264 -1.111 5.224 1.00 0.00 H new ATOM 0 HA LEU A 5 7.659 1.216 6.081 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.226 -0.783 7.285 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.848 -1.298 7.701 1.00 0.00 H new ATOM 0 HG LEU A 5 6.792 1.536 8.135 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.706 0.908 10.530 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.616 -0.112 9.562 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.181 -0.756 10.111 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.829 1.765 9.535 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.306 0.104 9.112 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.251 1.361 7.854 1.00 0.00 H new ATOM 78 N ALA A 6 9.540 -1.348 5.325 1.00 0.00 N ATOM 79 CA ALA A 6 10.964 -1.748 5.150 1.00 0.00 C ATOM 80 C ALA A 6 11.546 -1.063 3.910 1.00 0.00 C ATOM 81 O ALA A 6 12.681 -0.630 3.915 1.00 0.00 O ATOM 82 CB ALA A 6 11.054 -3.266 4.987 1.00 0.00 C ATOM 0 H ALA A 6 8.854 -2.003 4.950 1.00 0.00 H new ATOM 0 HA ALA A 6 11.533 -1.444 6.029 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.097 -3.557 4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.648 -3.752 5.874 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.482 -3.572 4.111 1.00 0.00 H new HETATM 88 N CGU A 7 10.788 -0.943 2.850 1.00 0.00 N HETATM 89 CA CGU A 7 11.339 -0.266 1.642 1.00 0.00 C HETATM 90 C CGU A 7 12.024 1.011 2.114 1.00 0.00 C HETATM 91 O CGU A 7 13.020 1.447 1.574 1.00 0.00 O HETATM 92 CB CGU A 7 10.206 0.077 0.673 1.00 0.00 C HETATM 93 CG CGU A 7 9.508 -1.212 0.233 1.00 0.00 C HETATM 94 CD1 CGU A 7 8.493 -0.899 -0.869 1.00 0.00 C HETATM 95 CD2 CGU A 7 10.545 -2.192 -0.316 1.00 0.00 C HETATM 96 OE11 CGU A 7 8.824 -1.097 -2.026 1.00 0.00 O HETATM 97 OE12 CGU A 7 7.401 -0.468 -0.536 1.00 0.00 O HETATM 98 OE21 CGU A 7 10.383 -3.381 -0.094 1.00 0.00 O HETATM 99 OE22 CGU A 7 11.483 -1.738 -0.950 1.00 0.00 O HETATM 0 HN2 CGU A 7 10.285 -1.825 2.755 1.00 0.00 H new HETATM 0 HG CGU A 7 8.998 -1.651 1.090 1.00 0.00 H new HETATM 0 HB3 CGU A 7 9.491 0.745 1.153 1.00 0.00 H new HETATM 0 HB2 CGU A 7 10.602 0.604 -0.195 1.00 0.00 H new HETATM 0 HA CGU A 7 12.044 -0.915 1.122 1.00 0.00 H new ATOM 105 N ASN A 8 11.495 1.590 3.151 1.00 0.00 N ATOM 106 CA ASN A 8 12.082 2.822 3.727 1.00 0.00 C ATOM 107 C ASN A 8 13.607 2.681 3.783 1.00 0.00 C ATOM 108 O ASN A 8 14.336 3.552 3.353 1.00 0.00 O ATOM 109 CB ASN A 8 11.542 2.962 5.149 1.00 0.00 C ATOM 110 CG ASN A 8 11.397 4.437 5.515 1.00 0.00 C ATOM 111 OD1 ASN A 8 10.993 5.246 4.703 1.00 0.00 O ATOM 112 ND2 ASN A 8 11.703 4.817 6.724 1.00 0.00 N ATOM 0 H ASN A 8 10.662 1.252 3.633 1.00 0.00 H new ATOM 0 HA ASN A 8 11.826 3.692 3.122 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.576 2.463 5.230 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.215 2.470 5.851 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.604 5.796 6.991 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.042 4.135 7.403 1.00 0.00 H new ATOM 119 N GLN A 9 14.094 1.589 4.310 1.00 0.00 N ATOM 120 CA GLN A 9 15.569 1.396 4.393 1.00 0.00 C ATOM 121 C GLN A 9 16.142 1.252 2.983 1.00 0.00 C ATOM 122 O GLN A 9 17.142 1.853 2.646 1.00 0.00 O ATOM 123 CB GLN A 9 15.882 0.130 5.195 1.00 0.00 C ATOM 124 CG GLN A 9 15.781 -1.096 4.283 1.00 0.00 C ATOM 125 CD GLN A 9 15.902 -2.370 5.122 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.232 -2.279 6.381 1.00 0.00 O flip ATOM 127 NE2 GLN A 9 15.699 -3.460 4.626 1.00 0.00 N flip ATOM 0 H GLN A 9 13.534 0.824 4.686 1.00 0.00 H new ATOM 0 HA GLN A 9 16.016 2.258 4.888 1.00 0.00 H new ATOM 0 HB2 GLN A 9 16.883 0.196 5.622 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.186 0.034 6.028 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.830 -1.088 3.750 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.569 -1.068 3.530 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.441 -3.532 3.642 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.787 -4.303 5.194 1.00 0.00 H new HETATM 136 N CGU A 10 15.519 0.456 2.157 1.00 0.00 N HETATM 137 CA CGU A 10 16.039 0.275 0.772 1.00 0.00 C HETATM 138 C CGU A 10 16.268 1.638 0.133 1.00 0.00 C HETATM 139 O CGU A 10 17.209 1.857 -0.603 1.00 0.00 O HETATM 140 CB CGU A 10 15.021 -0.520 -0.065 1.00 0.00 C HETATM 141 CG CGU A 10 14.976 0.025 -1.503 1.00 0.00 C HETATM 142 CD1 CGU A 10 14.216 1.351 -1.529 1.00 0.00 C HETATM 143 CD2 CGU A 10 14.248 -0.953 -2.425 1.00 0.00 C HETATM 144 OE11 CGU A 10 13.525 1.635 -0.566 1.00 0.00 O HETATM 145 OE12 CGU A 10 14.338 2.059 -2.513 1.00 0.00 O HETATM 146 OE21 CGU A 10 13.657 -1.891 -1.919 1.00 0.00 O HETATM 147 OE22 CGU A 10 14.285 -0.738 -3.627 1.00 0.00 O HETATM 0 HN2 CGU A 10 15.309 -0.359 2.734 1.00 0.00 H new HETATM 0 HG CGU A 10 16.002 0.163 -1.845 1.00 0.00 H new HETATM 0 HB3 CGU A 10 15.294 -1.575 -0.076 1.00 0.00 H new HETATM 0 HB2 CGU A 10 14.033 -0.451 0.389 1.00 0.00 H new HETATM 0 HA CGU A 10 16.981 -0.273 0.809 1.00 0.00 H new ATOM 153 N PHE A 11 15.382 2.535 0.397 1.00 0.00 N ATOM 154 CA PHE A 11 15.462 3.897 -0.185 1.00 0.00 C ATOM 155 C PHE A 11 16.898 4.436 -0.185 1.00 0.00 C ATOM 156 O PHE A 11 17.241 5.292 -0.978 1.00 0.00 O ATOM 157 CB PHE A 11 14.593 4.806 0.663 1.00 0.00 C ATOM 158 CG PHE A 11 14.325 6.093 -0.080 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.484 6.089 -1.199 1.00 0.00 C ATOM 160 CD2 PHE A 11 14.918 7.286 0.346 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.237 7.280 -1.892 1.00 0.00 C ATOM 162 CE2 PHE A 11 14.672 8.478 -0.346 1.00 0.00 C ATOM 163 CZ PHE A 11 13.831 8.474 -1.466 1.00 0.00 C ATOM 0 H PHE A 11 14.580 2.383 1.009 1.00 0.00 H new ATOM 0 HA PHE A 11 15.125 3.862 -1.221 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.652 4.309 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.088 5.018 1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.026 5.168 -1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 11 15.566 7.288 1.210 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.588 7.278 -2.755 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.130 9.399 -0.017 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.641 9.393 -2.001 1.00 0.00 H new ATOM 173 N ALA A 12 17.733 3.978 0.702 1.00 0.00 N ATOM 174 CA ALA A 12 19.128 4.511 0.745 1.00 0.00 C ATOM 175 C ALA A 12 20.004 3.847 -0.324 1.00 0.00 C ATOM 176 O ALA A 12 20.684 4.511 -1.082 1.00 0.00 O ATOM 177 CB ALA A 12 19.726 4.243 2.128 1.00 0.00 C ATOM 0 H ALA A 12 17.516 3.263 1.396 1.00 0.00 H new ATOM 0 HA ALA A 12 19.097 5.583 0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.744 4.630 2.165 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.122 4.738 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.739 3.170 2.317 1.00 0.00 H new ATOM 183 N ARG A 13 20.014 2.547 -0.373 1.00 0.00 N ATOM 184 CA ARG A 13 20.867 1.830 -1.371 1.00 0.00 C ATOM 185 C ARG A 13 20.177 1.749 -2.725 1.00 0.00 C ATOM 186 O ARG A 13 20.809 1.591 -3.751 1.00 0.00 O ATOM 187 CB ARG A 13 21.072 0.409 -0.892 1.00 0.00 C ATOM 188 CG ARG A 13 22.169 0.362 0.175 1.00 0.00 C ATOM 189 CD ARG A 13 23.531 0.607 -0.475 1.00 0.00 C ATOM 190 NE ARG A 13 24.596 -0.005 0.369 1.00 0.00 N ATOM 191 CZ ARG A 13 25.841 0.036 -0.019 1.00 0.00 C ATOM 192 NH1 ARG A 13 26.223 -0.655 -1.058 1.00 0.00 N ATOM 193 NH2 ARG A 13 26.705 0.762 0.635 1.00 0.00 N1+ ATOM 0 H ARG A 13 19.466 1.941 0.238 1.00 0.00 H new ATOM 0 HA ARG A 13 21.807 2.373 -1.470 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.140 0.018 -0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.345 -0.230 -1.732 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.979 1.116 0.939 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.163 -0.607 0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.552 0.176 -1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 13 23.708 1.677 -0.584 1.00 0.00 H new ATOM 0 HE ARG A 13 24.351 -0.456 1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.548 -1.227 -1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.196 -0.623 -1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.407 1.298 1.450 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.678 0.794 0.331 1.00 0.00 H new HETATM 207 N CGU A 14 18.888 1.827 -2.734 1.00 0.00 N HETATM 208 CA CGU A 14 18.145 1.724 -4.005 1.00 0.00 C HETATM 209 C CGU A 14 18.842 2.590 -5.049 1.00 0.00 C HETATM 210 O CGU A 14 19.025 2.202 -6.185 1.00 0.00 O HETATM 211 CB CGU A 14 16.722 2.206 -3.736 1.00 0.00 C HETATM 212 CG CGU A 14 16.567 3.655 -4.156 1.00 0.00 C HETATM 213 CD1 CGU A 14 15.259 4.234 -3.616 1.00 0.00 C HETATM 214 CD2 CGU A 14 16.526 3.740 -5.683 1.00 0.00 C HETATM 215 OE11 CGU A 14 15.323 5.210 -2.887 1.00 0.00 O HETATM 216 OE12 CGU A 14 14.214 3.703 -3.953 1.00 0.00 O HETATM 217 OE21 CGU A 14 15.943 2.849 -6.285 1.00 0.00 O HETATM 218 OE22 CGU A 14 17.064 4.688 -6.221 1.00 0.00 O HETATM 0 HN2 CGU A 14 18.569 1.312 -1.913 1.00 0.00 H new HETATM 0 HG CGU A 14 17.411 4.219 -3.758 1.00 0.00 H new HETATM 0 HB3 CGU A 14 16.012 1.585 -4.281 1.00 0.00 H new HETATM 0 HB2 CGU A 14 16.490 2.101 -2.676 1.00 0.00 H new HETATM 0 HA CGU A 14 18.115 0.702 -4.383 1.00 0.00 H new ATOM 224 N LEU A 15 19.235 3.759 -4.655 1.00 0.00 N ATOM 225 CA LEU A 15 19.933 4.676 -5.600 1.00 0.00 C ATOM 226 C LEU A 15 21.121 3.936 -6.213 1.00 0.00 C ATOM 227 O LEU A 15 21.514 4.186 -7.335 1.00 0.00 O ATOM 228 CB LEU A 15 20.424 5.915 -4.846 1.00 0.00 C ATOM 229 CG LEU A 15 21.505 5.510 -3.838 1.00 0.00 C ATOM 230 CD1 LEU A 15 22.860 5.379 -4.543 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.601 6.576 -2.743 1.00 0.00 C ATOM 0 H LEU A 15 19.105 4.127 -3.713 1.00 0.00 H new ATOM 0 HA LEU A 15 19.249 4.991 -6.388 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.824 6.646 -5.549 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.591 6.392 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 15 21.240 4.549 -3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.621 5.091 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.793 4.618 -5.321 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.130 6.335 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.369 6.291 -2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.861 7.535 -3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.641 6.662 -2.234 1.00 0.00 H new ATOM 243 N ALA A 16 21.689 3.018 -5.481 1.00 0.00 N ATOM 244 CA ALA A 16 22.847 2.247 -6.009 1.00 0.00 C ATOM 245 C ALA A 16 22.547 1.791 -7.439 1.00 0.00 C ATOM 246 O ALA A 16 23.404 1.810 -8.299 1.00 0.00 O ATOM 247 CB ALA A 16 23.081 1.022 -5.122 1.00 0.00 C ATOM 0 H ALA A 16 21.399 2.768 -4.536 1.00 0.00 H new ATOM 0 HA ALA A 16 23.737 2.876 -6.009 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.929 0.453 -5.504 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.291 1.346 -4.103 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.190 0.394 -5.127 1.00 0.00 H new ATOM 253 N ASN A 17 21.336 1.380 -7.698 1.00 0.00 N ATOM 254 CA ASN A 17 20.982 0.920 -9.071 1.00 0.00 C ATOM 255 C ASN A 17 20.974 2.116 -10.026 1.00 0.00 C ATOM 256 O ASN A 17 21.989 2.470 -10.592 1.00 0.00 O ATOM 257 CB ASN A 17 19.596 0.275 -9.051 1.00 0.00 C ATOM 258 CG ASN A 17 19.207 -0.141 -10.470 1.00 0.00 C ATOM 259 OD1 ASN A 17 20.040 0.070 -11.451 1.00 0.00 O flip ATOM 260 ND2 ASN A 17 18.132 -0.666 -10.688 1.00 0.00 N flip ATOM 0 H ASN A 17 20.576 1.343 -7.018 1.00 0.00 H new ATOM 0 HA ASN A 17 21.718 0.191 -9.410 1.00 0.00 H new ATOM 0 HB2 ASN A 17 19.597 -0.594 -8.393 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.863 0.976 -8.652 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.480 -0.831 -9.921 1.00 0.00 H new ATOM 0 HD22 ASN A 17 17.882 -0.941 -11.638 1.00 0.00 H new HETATM 267 N NH2 A 18 19.857 2.756 -10.233 1.00 0.00 N TER 270 NH2 A 18