USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, 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 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+ -167:sc= -0.0351 (180deg=-0.214) USER MOD Single : A 8 ASN : amide:sc= -0.141 K(o=-0.14,f=-0.9) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 17 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.009 -3.827 5.090 1.00 0.00 N ATOM 2 CA GLY A 1 1.661 -2.542 5.471 1.00 0.00 C ATOM 3 C GLY A 1 3.103 -2.813 5.903 1.00 0.00 C ATOM 4 O GLY A 1 3.971 -1.974 5.767 1.00 0.00 O ATOM 0 H1 GLY A 1 0.117 -3.630 4.593 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.642 -4.365 4.465 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.812 -4.384 5.946 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.646 -1.850 4.629 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.109 -2.068 6.283 1.00 0.00 H new ATOM 10 N GLU A 2 3.364 -3.980 6.425 1.00 0.00 N ATOM 11 CA GLU A 2 4.749 -4.305 6.866 1.00 0.00 C ATOM 12 C GLU A 2 5.691 -4.276 5.659 1.00 0.00 C ATOM 13 O GLU A 2 6.870 -4.539 5.773 1.00 0.00 O ATOM 14 CB GLU A 2 4.768 -5.700 7.497 1.00 0.00 C ATOM 15 CG GLU A 2 3.898 -5.704 8.755 1.00 0.00 C ATOM 16 CD GLU A 2 3.830 -7.123 9.322 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.878 -7.675 9.612 1.00 0.00 O ATOM 18 OE2 GLU A 2 2.731 -7.634 9.457 1.00 0.00 O1- ATOM 0 H GLU A 2 2.678 -4.722 6.565 1.00 0.00 H new ATOM 0 HA GLU A 2 5.079 -3.569 7.600 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.399 -6.438 6.785 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.790 -5.983 7.748 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.312 -5.023 9.499 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.896 -5.347 8.518 1.00 0.00 H new HETATM 25 N CGU A 3 5.179 -3.954 4.501 1.00 0.00 N HETATM 26 CA CGU A 3 6.047 -3.905 3.290 1.00 0.00 C HETATM 27 C CGU A 3 6.682 -2.517 3.177 1.00 0.00 C HETATM 28 O CGU A 3 7.889 -2.374 3.173 1.00 0.00 O HETATM 29 CB CGU A 3 5.203 -4.179 2.043 1.00 0.00 C HETATM 30 CG CGU A 3 6.075 -4.036 0.794 1.00 0.00 C HETATM 31 CD1 CGU A 3 7.234 -5.034 0.858 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.241 -4.329 -0.454 1.00 0.00 C HETATM 33 OE11 CGU A 3 7.074 -6.057 1.503 1.00 0.00 O HETATM 34 OE12 CGU A 3 8.261 -4.758 0.260 1.00 0.00 O HETATM 35 OE21 CGU A 3 4.050 -4.556 -0.307 1.00 0.00 O HETATM 36 OE22 CGU A 3 5.804 -4.321 -1.536 1.00 0.00 O HETATM 0 HG CGU A 3 6.464 -3.019 0.748 1.00 0.00 H new HETATM 0 HB3 CGU A 3 4.780 -5.182 2.091 1.00 0.00 H new HETATM 0 HB2 CGU A 3 4.366 -3.482 1.997 1.00 0.00 H new HETATM 0 HA CGU A 3 6.828 -4.660 3.373 1.00 0.00 H new HETATM 42 N CGU A 4 5.879 -1.494 3.086 1.00 0.00 N HETATM 43 CA CGU A 4 6.434 -0.116 2.974 1.00 0.00 C HETATM 44 C CGU A 4 7.430 0.123 4.110 1.00 0.00 C HETATM 45 O CGU A 4 8.410 0.823 3.954 1.00 0.00 O HETATM 46 CB CGU A 4 5.295 0.900 3.073 1.00 0.00 C HETATM 47 CG CGU A 4 5.758 2.245 2.510 1.00 0.00 C HETATM 48 CD1 CGU A 4 7.004 2.716 3.262 1.00 0.00 C HETATM 49 CD2 CGU A 4 4.652 3.288 2.691 1.00 0.00 C HETATM 50 OE11 CGU A 4 8.063 2.739 2.655 1.00 0.00 O HETATM 51 OE12 CGU A 4 6.878 3.046 4.429 1.00 0.00 O HETATM 52 OE21 CGU A 4 4.549 3.830 3.779 1.00 0.00 O HETATM 53 OE22 CGU A 4 3.925 3.523 1.741 1.00 0.00 O HETATM 0 HG CGU A 4 5.986 2.126 1.451 1.00 0.00 H new HETATM 0 HB3 CGU A 4 4.426 0.543 2.520 1.00 0.00 H new HETATM 0 HB2 CGU A 4 4.987 1.016 4.112 1.00 0.00 H new HETATM 0 HA CGU A 4 6.940 -0.003 2.015 1.00 0.00 H new ATOM 59 N LEU A 5 7.183 -0.453 5.255 1.00 0.00 N ATOM 60 CA LEU A 5 8.108 -0.260 6.404 1.00 0.00 C ATOM 61 C LEU A 5 9.541 -0.581 5.975 1.00 0.00 C ATOM 62 O LEU A 5 10.483 0.061 6.395 1.00 0.00 O ATOM 63 CB LEU A 5 7.702 -1.198 7.539 1.00 0.00 C ATOM 64 CG LEU A 5 8.037 -0.546 8.880 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.548 -1.439 10.021 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.552 -0.359 8.992 1.00 0.00 C ATOM 0 H LEU A 5 6.378 -1.050 5.443 1.00 0.00 H new ATOM 0 HA LEU A 5 8.055 0.775 6.740 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.635 -1.414 7.483 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.225 -2.150 7.444 1.00 0.00 H new ATOM 0 HG LEU A 5 7.545 0.424 8.944 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.788 -0.972 10.977 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.469 -1.571 9.942 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.038 -2.410 9.958 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.791 0.106 9.948 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.044 -1.329 8.927 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.901 0.280 8.181 1.00 0.00 H new ATOM 78 N ALA A 6 9.717 -1.578 5.152 1.00 0.00 N ATOM 79 CA ALA A 6 11.094 -1.943 4.713 1.00 0.00 C ATOM 80 C ALA A 6 11.523 -1.051 3.540 1.00 0.00 C ATOM 81 O ALA A 6 12.655 -0.619 3.465 1.00 0.00 O ATOM 82 CB ALA A 6 11.119 -3.409 4.276 1.00 0.00 C ATOM 0 H ALA A 6 8.969 -2.154 4.765 1.00 0.00 H new ATOM 0 HA ALA A 6 11.785 -1.798 5.544 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.126 -3.676 3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.825 -4.043 5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.424 -3.554 3.449 1.00 0.00 H new HETATM 88 N CGU A 7 10.632 -0.763 2.624 1.00 0.00 N HETATM 89 CA CGU A 7 11.017 0.107 1.472 1.00 0.00 C HETATM 90 C CGU A 7 11.777 1.311 2.022 1.00 0.00 C HETATM 91 O CGU A 7 12.641 1.876 1.381 1.00 0.00 O HETATM 92 CB CGU A 7 9.759 0.583 0.739 1.00 0.00 C HETATM 93 CG CGU A 7 9.113 -0.598 0.013 1.00 0.00 C HETATM 94 CD1 CGU A 7 7.876 -0.118 -0.749 1.00 0.00 C HETATM 95 CD2 CGU A 7 10.107 -1.189 -0.989 1.00 0.00 C HETATM 96 OE11 CGU A 7 7.809 -0.358 -1.943 1.00 0.00 O HETATM 97 OE12 CGU A 7 7.015 0.482 -0.126 1.00 0.00 O HETATM 98 OE21 CGU A 7 10.273 -2.397 -0.987 1.00 0.00 O HETATM 99 OE22 CGU A 7 10.685 -0.422 -1.742 1.00 0.00 O HETATM 0 HN2 CGU A 7 10.112 -1.625 2.461 1.00 0.00 H new HETATM 0 HG CGU A 7 8.828 -1.354 0.745 1.00 0.00 H new HETATM 0 HB3 CGU A 7 9.054 1.017 1.448 1.00 0.00 H new HETATM 0 HB2 CGU A 7 10.016 1.366 0.025 1.00 0.00 H new HETATM 0 HA CGU A 7 11.641 -0.448 0.771 1.00 0.00 H new ATOM 105 N ASN A 8 11.454 1.685 3.223 1.00 0.00 N ATOM 106 CA ASN A 8 12.124 2.832 3.886 1.00 0.00 C ATOM 107 C ASN A 8 13.633 2.769 3.642 1.00 0.00 C ATOM 108 O ASN A 8 14.240 3.722 3.193 1.00 0.00 O ATOM 109 CB ASN A 8 11.870 2.710 5.387 1.00 0.00 C ATOM 110 CG ASN A 8 11.892 4.092 6.036 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.377 5.046 5.489 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.469 4.233 7.197 1.00 0.00 N ATOM 0 H ASN A 8 10.735 1.232 3.787 1.00 0.00 H new ATOM 0 HA ASN A 8 11.737 3.771 3.490 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.906 2.232 5.563 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.629 2.074 5.842 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.489 5.147 7.649 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.900 3.429 7.653 1.00 0.00 H new ATOM 119 N GLN A 9 14.246 1.660 3.952 1.00 0.00 N ATOM 120 CA GLN A 9 15.721 1.547 3.756 1.00 0.00 C ATOM 121 C GLN A 9 16.039 1.155 2.310 1.00 0.00 C ATOM 122 O GLN A 9 16.876 1.757 1.668 1.00 0.00 O ATOM 123 CB GLN A 9 16.289 0.494 4.713 1.00 0.00 C ATOM 124 CG GLN A 9 15.542 -0.828 4.532 1.00 0.00 C ATOM 125 CD GLN A 9 16.052 -1.844 5.554 1.00 0.00 C ATOM 126 OE1 GLN A 9 15.989 -1.609 6.745 1.00 0.00 O ATOM 127 NE2 GLN A 9 16.557 -2.972 5.138 1.00 0.00 N ATOM 0 H GLN A 9 13.792 0.829 4.331 1.00 0.00 H new ATOM 0 HA GLN A 9 16.178 2.514 3.966 1.00 0.00 H new ATOM 0 HB2 GLN A 9 17.352 0.351 4.521 1.00 0.00 H new ATOM 0 HB3 GLN A 9 16.195 0.837 5.743 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.471 -0.673 4.660 1.00 0.00 H new ATOM 0 HG3 GLN A 9 15.691 -1.207 3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 9 16.610 -3.169 4.139 1.00 0.00 H new ATOM 0 HE22 GLN A 9 16.899 -3.657 5.812 1.00 0.00 H new HETATM 136 N CGU A 10 15.387 0.151 1.792 1.00 0.00 N HETATM 137 CA CGU A 10 15.671 -0.267 0.390 1.00 0.00 C HETATM 138 C CGU A 10 15.691 0.959 -0.501 1.00 0.00 C HETATM 139 O CGU A 10 16.163 0.934 -1.619 1.00 0.00 O HETATM 140 CB CGU A 10 14.587 -1.230 -0.088 1.00 0.00 C HETATM 141 CG CGU A 10 14.937 -1.738 -1.487 1.00 0.00 C HETATM 142 CD1 CGU A 10 13.893 -2.760 -1.941 1.00 0.00 C HETATM 143 CD2 CGU A 10 16.309 -2.414 -1.460 1.00 0.00 C HETATM 144 OE11 CGU A 10 14.162 -3.468 -2.898 1.00 0.00 O HETATM 145 OE12 CGU A 10 12.842 -2.817 -1.326 1.00 0.00 O HETATM 146 OE21 CGU A 10 16.347 -3.627 -1.342 1.00 0.00 O HETATM 147 OE22 CGU A 10 17.298 -1.706 -1.557 1.00 0.00 O HETATM 0 HN2 CGU A 10 15.336 -0.549 2.532 1.00 0.00 H new HETATM 0 HG CGU A 10 14.953 -0.894 -2.177 1.00 0.00 H new HETATM 0 HB3 CGU A 10 14.500 -2.068 0.603 1.00 0.00 H new HETATM 0 HB2 CGU A 10 13.620 -0.727 -0.103 1.00 0.00 H new HETATM 0 HA CGU A 10 16.639 -0.767 0.347 1.00 0.00 H new ATOM 153 N PHE A 11 15.173 2.028 -0.006 1.00 0.00 N ATOM 154 CA PHE A 11 15.132 3.280 -0.794 1.00 0.00 C ATOM 155 C PHE A 11 16.464 4.027 -0.672 1.00 0.00 C ATOM 156 O PHE A 11 16.883 4.719 -1.578 1.00 0.00 O ATOM 157 CB PHE A 11 14.009 4.133 -0.237 1.00 0.00 C ATOM 158 CG PHE A 11 13.969 5.461 -0.951 1.00 0.00 C ATOM 159 CD1 PHE A 11 14.931 6.438 -0.663 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.976 5.717 -1.903 1.00 0.00 C ATOM 161 CE1 PHE A 11 14.897 7.670 -1.325 1.00 0.00 C ATOM 162 CE2 PHE A 11 12.942 6.949 -2.565 1.00 0.00 C ATOM 163 CZ PHE A 11 13.902 7.926 -2.277 1.00 0.00 C ATOM 0 H PHE A 11 14.767 2.094 0.928 1.00 0.00 H new ATOM 0 HA PHE A 11 14.964 3.060 -1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.056 3.618 -0.356 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.155 4.289 0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 11 15.699 6.240 0.070 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.236 4.963 -2.127 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.638 8.424 -1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.174 7.146 -3.299 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.876 8.877 -2.789 1.00 0.00 H new ATOM 173 N ALA A 12 17.128 3.901 0.443 1.00 0.00 N ATOM 174 CA ALA A 12 18.426 4.612 0.622 1.00 0.00 C ATOM 175 C ALA A 12 19.511 3.943 -0.225 1.00 0.00 C ATOM 176 O ALA A 12 20.317 4.604 -0.848 1.00 0.00 O ATOM 177 CB ALA A 12 18.832 4.570 2.097 1.00 0.00 C ATOM 0 H ALA A 12 16.829 3.337 1.238 1.00 0.00 H new ATOM 0 HA ALA A 12 18.312 5.648 0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.781 5.090 2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.065 5.057 2.699 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.939 3.533 2.415 1.00 0.00 H new ATOM 183 N ARG A 13 19.547 2.639 -0.248 1.00 0.00 N ATOM 184 CA ARG A 13 20.591 1.939 -1.050 1.00 0.00 C ATOM 185 C ARG A 13 20.130 1.803 -2.504 1.00 0.00 C ATOM 186 O ARG A 13 20.933 1.661 -3.404 1.00 0.00 O ATOM 187 CB ARG A 13 20.842 0.549 -0.463 1.00 0.00 C ATOM 188 CG ARG A 13 21.930 -0.156 -1.277 1.00 0.00 C ATOM 189 CD ARG A 13 22.140 -1.570 -0.733 1.00 0.00 C ATOM 190 NE ARG A 13 23.188 -2.259 -1.536 1.00 0.00 N ATOM 191 CZ ARG A 13 23.424 -3.529 -1.349 1.00 0.00 C ATOM 192 NH1 ARG A 13 22.814 -4.171 -0.391 1.00 0.00 N ATOM 193 NH2 ARG A 13 24.269 -4.156 -2.121 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.901 2.029 0.252 1.00 0.00 H new ATOM 0 HA ARG A 13 21.513 2.520 -1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.148 0.632 0.580 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.923 -0.037 -0.479 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.643 -0.198 -2.328 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.861 0.408 -1.224 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.438 -1.528 0.315 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.206 -2.130 -0.776 1.00 0.00 H new ATOM 0 HE ARG A 13 23.721 -1.738 -2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.153 -3.680 0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.998 -5.163 -0.244 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.745 -3.654 -2.870 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.454 -5.148 -1.975 1.00 0.00 H new HETATM 207 N CGU A 14 18.848 1.844 -2.746 1.00 0.00 N HETATM 208 CA CGU A 14 18.345 1.721 -4.124 1.00 0.00 C HETATM 209 C CGU A 14 19.150 2.634 -5.053 1.00 0.00 C HETATM 210 O CGU A 14 19.529 2.247 -6.141 1.00 0.00 O HETATM 211 CB CGU A 14 16.884 2.140 -4.108 1.00 0.00 C HETATM 212 CG CGU A 14 16.003 0.925 -4.371 1.00 0.00 C HETATM 213 CD1 CGU A 14 16.227 0.418 -5.797 1.00 0.00 C HETATM 214 CD2 CGU A 14 14.531 1.312 -4.210 1.00 0.00 C HETATM 215 OE11 CGU A 14 17.029 -0.487 -5.964 1.00 0.00 O HETATM 216 OE12 CGU A 14 15.596 0.945 -6.698 1.00 0.00 O HETATM 217 OE21 CGU A 14 13.951 0.948 -3.200 1.00 0.00 O HETATM 218 OE22 CGU A 14 14.011 1.967 -5.097 1.00 0.00 O HETATM 0 HN2 CGU A 14 18.420 1.300 -1.996 1.00 0.00 H new HETATM 0 HG CGU A 14 16.261 0.142 -3.658 1.00 0.00 H new HETATM 0 HB3 CGU A 14 16.632 2.583 -3.144 1.00 0.00 H new HETATM 0 HB2 CGU A 14 16.705 2.903 -4.866 1.00 0.00 H new HETATM 0 HA CGU A 14 18.445 0.698 -4.488 1.00 0.00 H new ATOM 224 N LEU A 15 19.417 3.843 -4.635 1.00 0.00 N ATOM 225 CA LEU A 15 20.203 4.767 -5.500 1.00 0.00 C ATOM 226 C LEU A 15 21.447 4.036 -6.002 1.00 0.00 C ATOM 227 O LEU A 15 21.929 4.279 -7.089 1.00 0.00 O ATOM 228 CB LEU A 15 20.619 6.001 -4.693 1.00 0.00 C ATOM 229 CG LEU A 15 21.409 5.566 -3.454 1.00 0.00 C ATOM 230 CD1 LEU A 15 22.872 5.299 -3.827 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.347 6.676 -2.400 1.00 0.00 C ATOM 0 H LEU A 15 19.126 4.228 -3.736 1.00 0.00 H new ATOM 0 HA LEU A 15 19.596 5.086 -6.347 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.227 6.663 -5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.736 6.566 -4.393 1.00 0.00 H new ATOM 0 HG LEU A 15 20.972 4.651 -3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.423 4.991 -2.939 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.918 4.508 -4.576 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.316 6.208 -4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.908 6.371 -1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.781 7.589 -2.807 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.308 6.859 -2.125 1.00 0.00 H new ATOM 243 N ALA A 16 21.965 3.137 -5.213 1.00 0.00 N ATOM 244 CA ALA A 16 23.174 2.380 -5.635 1.00 0.00 C ATOM 245 C ALA A 16 22.962 1.834 -7.049 1.00 0.00 C ATOM 246 O ALA A 16 23.883 1.747 -7.837 1.00 0.00 O ATOM 247 CB ALA A 16 23.405 1.219 -4.667 1.00 0.00 C ATOM 0 H ALA A 16 21.601 2.894 -4.292 1.00 0.00 H new ATOM 0 HA ALA A 16 24.042 3.039 -5.627 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.290 0.661 -4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.551 1.609 -3.660 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.538 0.558 -4.678 1.00 0.00 H new ATOM 253 N ASN A 17 21.753 1.465 -7.376 1.00 0.00 N ATOM 254 CA ASN A 17 21.480 0.925 -8.738 1.00 0.00 C ATOM 255 C ASN A 17 21.523 2.062 -9.760 1.00 0.00 C ATOM 256 O ASN A 17 20.500 2.507 -10.240 1.00 0.00 O ATOM 257 CB ASN A 17 20.095 0.274 -8.762 1.00 0.00 C ATOM 258 CG ASN A 17 19.814 -0.274 -10.163 1.00 0.00 C ATOM 259 OD1 ASN A 17 20.553 -1.099 -10.665 1.00 0.00 O ATOM 260 ND2 ASN A 17 18.770 0.151 -10.820 1.00 0.00 N ATOM 0 H ASN A 17 20.943 1.514 -6.758 1.00 0.00 H new ATOM 0 HA ASN A 17 22.237 0.182 -8.989 1.00 0.00 H new ATOM 0 HB2 ASN A 17 20.047 -0.531 -8.028 1.00 0.00 H new ATOM 0 HB3 ASN A 17 19.334 1.003 -8.485 1.00 0.00 H new ATOM 0 HD21 ASN A 17 18.574 -0.209 -11.754 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.150 0.843 -10.399 1.00 0.00 H new HETATM 267 N NH2 A 18 22.676 2.553 -10.119 1.00 0.00 N TER 270 NH2 A 18