USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0465 X(o=-0.046,f=-0.37) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 17 ASN : amide:sc= -1.92! C(o=-1.9!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.323 -2.410 6.137 1.00 0.00 N ATOM 2 CA GLY A 1 1.384 -2.276 5.100 1.00 0.00 C ATOM 3 C GLY A 1 2.759 -2.284 5.770 1.00 0.00 C ATOM 4 O GLY A 1 3.432 -1.275 5.840 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.611 -2.404 5.680 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.452 -3.305 6.652 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.387 -1.615 6.804 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.312 -3.095 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.246 -1.350 4.541 1.00 0.00 H new ATOM 10 N GLU A 2 3.184 -3.416 6.266 1.00 0.00 N ATOM 11 CA GLU A 2 4.518 -3.484 6.929 1.00 0.00 C ATOM 12 C GLU A 2 5.608 -3.638 5.867 1.00 0.00 C ATOM 13 O GLU A 2 6.771 -3.389 6.116 1.00 0.00 O ATOM 14 CB GLU A 2 4.558 -4.685 7.877 1.00 0.00 C ATOM 15 CG GLU A 2 4.471 -5.983 7.068 1.00 0.00 C ATOM 16 CD GLU A 2 5.841 -6.314 6.475 1.00 0.00 C ATOM 17 OE1 GLU A 2 6.784 -5.600 6.773 1.00 0.00 O1- ATOM 18 OE2 GLU A 2 5.926 -7.281 5.733 1.00 0.00 O ATOM 0 H GLU A 2 2.666 -4.294 6.241 1.00 0.00 H new ATOM 0 HA GLU A 2 4.688 -2.568 7.495 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.478 -4.670 8.461 1.00 0.00 H new ATOM 0 HB3 GLU A 2 3.731 -4.630 8.585 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.134 -6.799 7.707 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.735 -5.877 6.271 1.00 0.00 H new HETATM 25 N CGU A 3 5.240 -4.045 4.685 1.00 0.00 N HETATM 26 CA CGU A 3 6.251 -4.217 3.605 1.00 0.00 C HETATM 27 C CGU A 3 6.940 -2.878 3.333 1.00 0.00 C HETATM 28 O CGU A 3 8.151 -2.781 3.325 1.00 0.00 O HETATM 29 CB CGU A 3 5.552 -4.701 2.332 1.00 0.00 C HETATM 30 CG CGU A 3 6.565 -4.781 1.188 1.00 0.00 C HETATM 31 CD1 CGU A 3 7.635 -5.823 1.520 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.853 -5.201 -0.098 1.00 0.00 C HETATM 33 OE11 CGU A 3 7.321 -7.001 1.474 1.00 0.00 O HETATM 34 OE12 CGU A 3 8.751 -5.424 1.814 1.00 0.00 O HETATM 35 OE21 CGU A 3 6.539 -5.512 -1.057 1.00 0.00 O HETATM 36 OE22 CGU A 3 4.633 -5.203 -0.103 1.00 0.00 O HETATM 0 HG CGU A 3 7.028 -3.804 1.054 1.00 0.00 H new HETATM 0 HB3 CGU A 3 5.102 -5.679 2.502 1.00 0.00 H new HETATM 0 HB2 CGU A 3 4.743 -4.020 2.068 1.00 0.00 H new HETATM 0 HA CGU A 3 6.996 -4.950 3.914 1.00 0.00 H new HETATM 42 N CGU A 4 6.176 -1.845 3.105 1.00 0.00 N HETATM 43 CA CGU A 4 6.780 -0.511 2.829 1.00 0.00 C HETATM 44 C CGU A 4 7.611 -0.064 4.032 1.00 0.00 C HETATM 45 O CGU A 4 8.600 0.629 3.895 1.00 0.00 O HETATM 46 CB CGU A 4 5.663 0.504 2.581 1.00 0.00 C HETATM 47 CG CGU A 4 6.235 1.735 1.875 1.00 0.00 C HETATM 48 CD1 CGU A 4 5.171 2.833 1.815 1.00 0.00 C HETATM 49 CD2 CGU A 4 6.637 1.364 0.445 1.00 0.00 C HETATM 50 OE11 CGU A 4 4.155 2.682 2.473 1.00 0.00 O HETATM 51 OE12 CGU A 4 5.392 3.807 1.112 1.00 0.00 O HETATM 52 OE21 CGU A 4 7.669 1.837 0.000 1.00 0.00 O HETATM 53 OE22 CGU A 4 5.905 0.614 -0.179 1.00 0.00 O HETATM 0 HG CGU A 4 7.105 2.090 2.427 1.00 0.00 H new HETATM 0 HB3 CGU A 4 4.878 0.055 1.972 1.00 0.00 H new HETATM 0 HB2 CGU A 4 5.205 0.795 3.527 1.00 0.00 H new HETATM 0 HA CGU A 4 7.422 -0.577 1.951 1.00 0.00 H new ATOM 59 N LEU A 5 7.214 -0.450 5.214 1.00 0.00 N ATOM 60 CA LEU A 5 7.972 -0.043 6.428 1.00 0.00 C ATOM 61 C LEU A 5 9.457 -0.373 6.249 1.00 0.00 C ATOM 62 O LEU A 5 10.320 0.388 6.636 1.00 0.00 O ATOM 63 CB LEU A 5 7.428 -0.800 7.639 1.00 0.00 C ATOM 64 CG LEU A 5 7.557 0.074 8.886 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.885 -0.623 10.071 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.036 0.298 9.202 1.00 0.00 C ATOM 0 H LEU A 5 6.395 -1.031 5.390 1.00 0.00 H new ATOM 0 HA LEU A 5 7.858 1.030 6.581 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.384 -1.067 7.475 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.978 -1.731 7.776 1.00 0.00 H new ATOM 0 HG LEU A 5 7.073 1.034 8.706 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.977 0.001 10.960 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.830 -0.783 9.848 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.368 -1.584 10.250 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.128 0.921 10.091 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.519 -0.662 9.381 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.517 0.795 8.359 1.00 0.00 H new ATOM 78 N ALA A 6 9.763 -1.503 5.672 1.00 0.00 N ATOM 79 CA ALA A 6 11.193 -1.875 5.481 1.00 0.00 C ATOM 80 C ALA A 6 11.747 -1.174 4.235 1.00 0.00 C ATOM 81 O ALA A 6 12.818 -0.601 4.265 1.00 0.00 O ATOM 82 CB ALA A 6 11.312 -3.391 5.312 1.00 0.00 C ATOM 0 H ALA A 6 9.086 -2.183 5.325 1.00 0.00 H new ATOM 0 HA ALA A 6 11.765 -1.563 6.355 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.359 -3.660 5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.925 -3.888 6.202 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.737 -3.706 4.441 1.00 0.00 H new HETATM 88 N CGU A 7 11.029 -1.200 3.140 1.00 0.00 N HETATM 89 CA CGU A 7 11.535 -0.515 1.914 1.00 0.00 C HETATM 90 C CGU A 7 12.038 0.865 2.328 1.00 0.00 C HETATM 91 O CGU A 7 12.936 1.430 1.735 1.00 0.00 O HETATM 92 CB CGU A 7 10.398 -0.367 0.900 1.00 0.00 C HETATM 93 CG CGU A 7 9.977 -1.749 0.399 1.00 0.00 C HETATM 94 CD1 CGU A 7 8.778 -1.610 -0.541 1.00 0.00 C HETATM 95 CD2 CGU A 7 11.133 -2.389 -0.372 1.00 0.00 C HETATM 96 OE11 CGU A 7 8.994 -1.341 -1.711 1.00 0.00 O HETATM 97 OE12 CGU A 7 7.662 -1.776 -0.073 1.00 0.00 O HETATM 98 OE21 CGU A 7 11.378 -1.966 -1.491 1.00 0.00 O HETATM 99 OE22 CGU A 7 11.756 -3.288 0.168 1.00 0.00 O HETATM 0 HN2 CGU A 7 10.646 -2.143 3.076 1.00 0.00 H new HETATM 0 HG CGU A 7 9.710 -2.371 1.253 1.00 0.00 H new HETATM 0 HB3 CGU A 7 9.549 0.138 1.361 1.00 0.00 H new HETATM 0 HB2 CGU A 7 10.721 0.252 0.063 1.00 0.00 H new HETATM 0 HA CGU A 7 12.337 -1.093 1.455 1.00 0.00 H new ATOM 105 N ASN A 8 11.461 1.388 3.369 1.00 0.00 N ATOM 106 CA ASN A 8 11.865 2.715 3.896 1.00 0.00 C ATOM 107 C ASN A 8 13.390 2.826 3.897 1.00 0.00 C ATOM 108 O ASN A 8 13.954 3.783 3.405 1.00 0.00 O ATOM 109 CB ASN A 8 11.367 2.810 5.338 1.00 0.00 C ATOM 110 CG ASN A 8 11.115 4.267 5.714 1.00 0.00 C ATOM 111 OD1 ASN A 8 10.481 5.001 4.982 1.00 0.00 O ATOM 112 ND2 ASN A 8 11.589 4.715 6.843 1.00 0.00 N ATOM 0 H ASN A 8 10.707 0.939 3.889 1.00 0.00 H new ATOM 0 HA ASN A 8 11.447 3.510 3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.449 2.233 5.452 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.103 2.375 6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.428 5.685 7.115 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.121 4.096 7.455 1.00 0.00 H new ATOM 119 N GLN A 9 14.062 1.856 4.454 1.00 0.00 N ATOM 120 CA GLN A 9 15.551 1.909 4.494 1.00 0.00 C ATOM 121 C GLN A 9 16.115 1.566 3.116 1.00 0.00 C ATOM 122 O GLN A 9 17.082 2.150 2.667 1.00 0.00 O ATOM 123 CB GLN A 9 16.071 0.902 5.521 1.00 0.00 C ATOM 124 CG GLN A 9 15.993 -0.511 4.940 1.00 0.00 C ATOM 125 CD GLN A 9 16.353 -1.530 6.023 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.603 -1.117 7.236 1.00 0.00 O flip ATOM 127 NE2 GLN A 9 16.405 -2.715 5.763 1.00 0.00 N flip ATOM 0 H GLN A 9 13.645 1.030 4.883 1.00 0.00 H new ATOM 0 HA GLN A 9 15.868 2.913 4.775 1.00 0.00 H new ATOM 0 HB2 GLN A 9 17.101 1.139 5.789 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.481 0.963 6.436 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.989 -0.705 4.563 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.675 -0.606 4.095 1.00 0.00 H new ATOM 0 HE21 GLN A 9 16.210 -3.038 4.815 1.00 0.00 H new ATOM 0 HE22 GLN A 9 16.644 -3.387 6.492 1.00 0.00 H new HETATM 136 N CGU A 10 15.524 0.619 2.440 1.00 0.00 N HETATM 137 CA CGU A 10 16.038 0.241 1.093 1.00 0.00 C HETATM 138 C CGU A 10 16.166 1.489 0.228 1.00 0.00 C HETATM 139 O CGU A 10 17.020 1.582 -0.631 1.00 0.00 O HETATM 140 CB CGU A 10 15.077 -0.751 0.434 1.00 0.00 C HETATM 141 CG CGU A 10 15.685 -1.269 -0.872 1.00 0.00 C HETATM 142 CD1 CGU A 10 15.781 -0.127 -1.884 1.00 0.00 C HETATM 143 CD2 CGU A 10 14.793 -2.366 -1.456 1.00 0.00 C HETATM 144 OE11 CGU A 10 14.841 0.648 -1.961 1.00 0.00 O HETATM 145 OE12 CGU A 10 16.790 -0.045 -2.563 1.00 0.00 O HETATM 146 OE21 CGU A 10 14.683 -3.409 -0.830 1.00 0.00 O HETATM 147 OE22 CGU A 10 14.236 -2.146 -2.518 1.00 0.00 O HETATM 0 HG CGU A 10 16.678 -1.668 -0.666 1.00 0.00 H new HETATM 0 HB3 CGU A 10 14.879 -1.583 1.109 1.00 0.00 H new HETATM 0 HB2 CGU A 10 14.121 -0.268 0.235 1.00 0.00 H new HETATM 0 HA CGU A 10 17.017 -0.226 1.197 1.00 0.00 H new ATOM 153 N PHE A 11 15.329 2.448 0.457 1.00 0.00 N ATOM 154 CA PHE A 11 15.390 3.701 -0.333 1.00 0.00 C ATOM 155 C PHE A 11 16.846 4.153 -0.480 1.00 0.00 C ATOM 156 O PHE A 11 17.260 4.621 -1.522 1.00 0.00 O ATOM 157 CB PHE A 11 14.606 4.764 0.418 1.00 0.00 C ATOM 158 CG PHE A 11 14.297 5.922 -0.502 1.00 0.00 C ATOM 159 CD1 PHE A 11 15.332 6.743 -0.967 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.976 6.173 -0.891 1.00 0.00 C ATOM 161 CE1 PHE A 11 15.045 7.815 -1.821 1.00 0.00 C ATOM 162 CE2 PHE A 11 12.688 7.245 -1.743 1.00 0.00 C ATOM 163 CZ PHE A 11 13.722 8.066 -2.208 1.00 0.00 C ATOM 0 H PHE A 11 14.596 2.420 1.165 1.00 0.00 H new ATOM 0 HA PHE A 11 14.970 3.542 -1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.680 4.339 0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.180 5.113 1.276 1.00 0.00 H new ATOM 0 HD1 PHE A 11 16.351 6.549 -0.667 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.178 5.539 -0.533 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.843 8.448 -2.181 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.668 7.439 -2.042 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.500 8.893 -2.866 1.00 0.00 H new ATOM 173 N ALA A 12 17.623 4.026 0.561 1.00 0.00 N ATOM 174 CA ALA A 12 19.048 4.457 0.489 1.00 0.00 C ATOM 175 C ALA A 12 19.832 3.523 -0.438 1.00 0.00 C ATOM 176 O ALA A 12 20.832 3.904 -1.012 1.00 0.00 O ATOM 177 CB ALA A 12 19.663 4.415 1.889 1.00 0.00 C ATOM 0 H ALA A 12 17.332 3.642 1.460 1.00 0.00 H new ATOM 0 HA ALA A 12 19.094 5.473 0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.705 4.730 1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.113 5.086 2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.610 3.399 2.279 1.00 0.00 H new ATOM 183 N ARG A 13 19.395 2.303 -0.584 1.00 0.00 N ATOM 184 CA ARG A 13 20.130 1.356 -1.470 1.00 0.00 C ATOM 185 C ARG A 13 19.652 1.518 -2.914 1.00 0.00 C ATOM 186 O ARG A 13 20.401 1.314 -3.848 1.00 0.00 O ATOM 187 CB ARG A 13 19.873 -0.080 -1.009 1.00 0.00 C ATOM 188 CG ARG A 13 20.761 -1.035 -1.810 1.00 0.00 C ATOM 189 CD ARG A 13 20.243 -2.466 -1.657 1.00 0.00 C ATOM 190 NE ARG A 13 20.229 -2.836 -0.215 1.00 0.00 N ATOM 191 CZ ARG A 13 19.736 -3.985 0.159 1.00 0.00 C ATOM 192 NH1 ARG A 13 19.442 -4.889 -0.735 1.00 0.00 N ATOM 193 NH2 ARG A 13 19.539 -4.228 1.426 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.565 1.922 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 13 21.197 1.572 -1.417 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.084 -0.176 0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.823 -0.337 -1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.764 -0.749 -2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.791 -0.971 -1.459 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.239 -2.548 -2.074 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.877 -3.155 -2.214 1.00 0.00 H new ATOM 0 HE ARG A 13 20.605 -2.191 0.481 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.598 -4.697 -1.725 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.057 -5.787 -0.444 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.770 -3.520 2.123 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.154 -5.126 1.719 1.00 0.00 H new HETATM 207 N CGU A 14 18.417 1.888 -3.111 1.00 0.00 N HETATM 208 CA CGU A 14 17.906 2.065 -4.479 1.00 0.00 C HETATM 209 C CGU A 14 18.893 2.915 -5.279 1.00 0.00 C HETATM 210 O CGU A 14 19.193 2.628 -6.421 1.00 0.00 O HETATM 211 CB CGU A 14 16.564 2.769 -4.376 1.00 0.00 C HETATM 212 CG CGU A 14 15.449 1.795 -4.742 1.00 0.00 C HETATM 213 CD1 CGU A 14 15.657 1.284 -6.170 1.00 0.00 C HETATM 214 CD2 CGU A 14 14.095 2.504 -4.664 1.00 0.00 C HETATM 215 OE11 CGU A 14 15.316 0.140 -6.425 1.00 0.00 O HETATM 216 OE12 CGU A 14 16.154 2.045 -6.983 1.00 0.00 O HETATM 217 OE21 CGU A 14 13.683 3.062 -5.667 1.00 0.00 O HETATM 218 OE22 CGU A 14 13.495 2.477 -3.602 1.00 0.00 O HETATM 0 HN2 CGU A 14 17.883 1.344 -2.434 1.00 0.00 H new HETATM 0 HG CGU A 14 15.468 0.959 -4.043 1.00 0.00 H new HETATM 0 HB3 CGU A 14 16.415 3.145 -3.364 1.00 0.00 H new HETATM 0 HB2 CGU A 14 16.542 3.631 -5.043 1.00 0.00 H new HETATM 0 HA CGU A 14 17.789 1.107 -4.985 1.00 0.00 H new ATOM 224 N LEU A 15 19.408 3.954 -4.684 1.00 0.00 N ATOM 225 CA LEU A 15 20.387 4.812 -5.404 1.00 0.00 C ATOM 226 C LEU A 15 21.445 3.918 -6.047 1.00 0.00 C ATOM 227 O LEU A 15 21.957 4.206 -7.111 1.00 0.00 O ATOM 228 CB LEU A 15 21.054 5.765 -4.408 1.00 0.00 C ATOM 229 CG LEU A 15 21.896 4.961 -3.409 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.269 4.642 -4.013 1.00 0.00 C ATOM 231 CD2 LEU A 15 22.080 5.782 -2.132 1.00 0.00 C ATOM 0 H LEU A 15 19.193 4.246 -3.730 1.00 0.00 H new ATOM 0 HA LEU A 15 19.880 5.394 -6.173 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.684 6.478 -4.939 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.296 6.342 -3.878 1.00 0.00 H new ATOM 0 HG LEU A 15 21.385 4.026 -3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.858 4.071 -3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.139 4.057 -4.923 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.787 5.571 -4.250 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.678 5.215 -1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.588 6.716 -2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.105 6.000 -1.696 1.00 0.00 H new ATOM 243 N ALA A 16 21.771 2.830 -5.405 1.00 0.00 N ATOM 244 CA ALA A 16 22.793 1.907 -5.970 1.00 0.00 C ATOM 245 C ALA A 16 22.477 1.648 -7.442 1.00 0.00 C ATOM 246 O ALA A 16 23.355 1.611 -8.280 1.00 0.00 O ATOM 247 CB ALA A 16 22.761 0.586 -5.199 1.00 0.00 C ATOM 0 H ALA A 16 21.372 2.541 -4.512 1.00 0.00 H new ATOM 0 HA ALA A 16 23.783 2.354 -5.883 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.508 -0.093 -5.610 1.00 0.00 H new ATOM 0 HB2 ALA A 16 22.979 0.773 -4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.773 0.136 -5.290 1.00 0.00 H new ATOM 253 N ASN A 17 21.226 1.469 -7.762 1.00 0.00 N ATOM 254 CA ASN A 17 20.848 1.213 -9.180 1.00 0.00 C ATOM 255 C ASN A 17 21.353 2.360 -10.056 1.00 0.00 C ATOM 256 O ASN A 17 22.355 2.236 -10.731 1.00 0.00 O ATOM 257 CB ASN A 17 19.325 1.119 -9.292 1.00 0.00 C ATOM 258 CG ASN A 17 18.932 0.969 -10.763 1.00 0.00 C ATOM 259 OD1 ASN A 17 19.251 1.810 -11.578 1.00 0.00 O ATOM 260 ND2 ASN A 17 18.247 -0.076 -11.139 1.00 0.00 N ATOM 0 H ASN A 17 20.448 1.489 -7.102 1.00 0.00 H new ATOM 0 HA ASN A 17 21.296 0.277 -9.513 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.959 0.268 -8.718 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.862 2.011 -8.870 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.980 -0.186 -12.117 1.00 0.00 H new ATOM 0 HD22 ASN A 17 17.979 -0.783 -10.455 1.00 0.00 H new HETATM 267 N NH2 A 18 20.693 3.486 -10.073 1.00 0.00 N TER 270 NH2 A 18