USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=0 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= -0.125 K(o=-0.12,f=-1) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0532 X(o=-0.053,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.028 -1.173 4.838 1.00 0.00 N ATOM 2 CA GLY A 1 1.932 -2.079 6.018 1.00 0.00 C ATOM 3 C GLY A 1 3.337 -2.397 6.529 1.00 0.00 C ATOM 4 O GLY A 1 4.153 -1.518 6.721 1.00 0.00 O ATOM 0 H1 GLY A 1 1.073 -0.955 4.489 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.505 -0.291 5.115 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.574 -1.640 4.086 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.345 -1.607 6.806 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.416 -2.999 5.743 1.00 0.00 H new ATOM 10 N GLU A 2 3.626 -3.650 6.751 1.00 0.00 N ATOM 11 CA GLU A 2 4.980 -4.024 7.251 1.00 0.00 C ATOM 12 C GLU A 2 5.966 -4.046 6.081 1.00 0.00 C ATOM 13 O GLU A 2 7.165 -3.968 6.265 1.00 0.00 O ATOM 14 CB GLU A 2 4.917 -5.410 7.897 1.00 0.00 C ATOM 15 CG GLU A 2 6.283 -5.771 8.484 1.00 0.00 C ATOM 16 CD GLU A 2 6.553 -4.916 9.725 1.00 0.00 C ATOM 17 OE1 GLU A 2 6.765 -3.725 9.566 1.00 0.00 O ATOM 18 OE2 GLU A 2 6.542 -5.466 10.813 1.00 0.00 O1- ATOM 0 H GLU A 2 2.985 -4.430 6.608 1.00 0.00 H new ATOM 0 HA GLU A 2 5.312 -3.295 7.990 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.160 -5.422 8.681 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.621 -6.153 7.157 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.309 -6.829 8.746 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.064 -5.608 7.741 1.00 0.00 H new HETATM 25 N CGU A 3 5.472 -4.149 4.878 1.00 0.00 N HETATM 26 CA CGU A 3 6.384 -4.175 3.699 1.00 0.00 C HETATM 27 C CGU A 3 6.791 -2.746 3.337 1.00 0.00 C HETATM 28 O CGU A 3 7.953 -2.450 3.147 1.00 0.00 O HETATM 29 CB CGU A 3 5.665 -4.818 2.511 1.00 0.00 C HETATM 30 CG CGU A 3 6.514 -4.649 1.249 1.00 0.00 C HETATM 31 CD1 CGU A 3 7.892 -5.278 1.466 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.835 -5.355 0.074 1.00 0.00 C HETATM 33 OE11 CGU A 3 8.001 -6.138 2.324 1.00 0.00 O HETATM 34 OE12 CGU A 3 8.816 -4.886 0.771 1.00 0.00 O HETATM 35 OE21 CGU A 3 4.974 -4.746 -0.539 1.00 0.00 O HETATM 36 OE22 CGU A 3 6.186 -6.493 -0.191 1.00 0.00 O HETATM 0 HG CGU A 3 6.620 -3.586 1.034 1.00 0.00 H new HETATM 0 HB3 CGU A 3 5.492 -5.876 2.707 1.00 0.00 H new HETATM 0 HB2 CGU A 3 4.688 -4.356 2.370 1.00 0.00 H new HETATM 0 HA CGU A 3 7.274 -4.755 3.942 1.00 0.00 H new HETATM 42 N CGU A 4 5.841 -1.857 3.236 1.00 0.00 N HETATM 43 CA CGU A 4 6.175 -0.449 2.882 1.00 0.00 C HETATM 44 C CGU A 4 7.239 0.082 3.843 1.00 0.00 C HETATM 45 O CGU A 4 8.261 0.594 3.432 1.00 0.00 O HETATM 46 CB CGU A 4 4.916 0.413 2.988 1.00 0.00 C HETATM 47 CG CGU A 4 5.188 1.791 2.384 1.00 0.00 C HETATM 48 CD1 CGU A 4 6.268 2.510 3.198 1.00 0.00 C HETATM 49 CD2 CGU A 4 3.909 2.628 2.421 1.00 0.00 C HETATM 50 OE11 CGU A 4 5.990 2.861 4.333 1.00 0.00 O HETATM 51 OE12 CGU A 4 7.353 2.695 2.673 1.00 0.00 O HETATM 52 OE21 CGU A 4 2.931 2.205 1.824 1.00 0.00 O HETATM 53 OE22 CGU A 4 3.926 3.675 3.046 1.00 0.00 O HETATM 0 HG CGU A 4 5.523 1.666 1.354 1.00 0.00 H new HETATM 0 HB3 CGU A 4 4.089 -0.068 2.466 1.00 0.00 H new HETATM 0 HB2 CGU A 4 4.619 0.514 4.032 1.00 0.00 H new HETATM 0 HA CGU A 4 6.558 -0.412 1.862 1.00 0.00 H new ATOM 59 N LEU A 5 7.007 -0.032 5.122 1.00 0.00 N ATOM 60 CA LEU A 5 8.002 0.470 6.108 1.00 0.00 C ATOM 61 C LEU A 5 9.381 -0.106 5.783 1.00 0.00 C ATOM 62 O LEU A 5 10.398 0.465 6.122 1.00 0.00 O ATOM 63 CB LEU A 5 7.592 0.027 7.513 1.00 0.00 C ATOM 64 CG LEU A 5 8.033 1.082 8.527 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.527 0.701 9.920 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.562 1.162 8.546 1.00 0.00 C ATOM 0 H LEU A 5 6.170 -0.452 5.526 1.00 0.00 H new ATOM 0 HA LEU A 5 8.040 1.558 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.512 -0.111 7.562 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.047 -0.934 7.751 1.00 0.00 H new ATOM 0 HG LEU A 5 7.619 2.050 8.244 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.843 1.455 10.641 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.439 0.644 9.909 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.938 -0.268 10.204 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.878 1.914 9.269 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.974 0.193 8.827 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.924 1.436 7.555 1.00 0.00 H new ATOM 78 N ALA A 6 9.423 -1.237 5.134 1.00 0.00 N ATOM 79 CA ALA A 6 10.740 -1.848 4.798 1.00 0.00 C ATOM 80 C ALA A 6 11.304 -1.194 3.532 1.00 0.00 C ATOM 81 O ALA A 6 12.480 -0.901 3.452 1.00 0.00 O ATOM 82 CB ALA A 6 10.563 -3.350 4.561 1.00 0.00 C ATOM 0 H ALA A 6 8.606 -1.763 4.823 1.00 0.00 H new ATOM 0 HA ALA A 6 11.432 -1.690 5.626 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.527 -3.796 4.315 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.167 -3.816 5.463 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.869 -3.509 3.736 1.00 0.00 H new HETATM 88 N CGU A 7 10.481 -0.951 2.542 1.00 0.00 N HETATM 89 CA CGU A 7 10.998 -0.304 1.300 1.00 0.00 C HETATM 90 C CGU A 7 11.870 0.874 1.722 1.00 0.00 C HETATM 91 O CGU A 7 12.836 1.227 1.074 1.00 0.00 O HETATM 92 CB CGU A 7 9.827 0.192 0.450 1.00 0.00 C HETATM 93 CG CGU A 7 9.082 -1.006 -0.141 1.00 0.00 C HETATM 94 CD1 CGU A 7 7.870 -0.518 -0.936 1.00 0.00 C HETATM 95 CD2 CGU A 7 10.011 -1.771 -1.084 1.00 0.00 C HETATM 96 OE11 CGU A 7 7.123 0.286 -0.404 1.00 0.00 O HETATM 97 OE12 CGU A 7 7.709 -0.957 -2.063 1.00 0.00 O HETATM 98 OE21 CGU A 7 10.307 -2.918 -0.792 1.00 0.00 O HETATM 99 OE22 CGU A 7 10.411 -1.197 -2.085 1.00 0.00 O HETATM 0 HN2 CGU A 7 9.872 -1.766 2.477 1.00 0.00 H new HETATM 0 HG CGU A 7 8.755 -1.657 0.670 1.00 0.00 H new HETATM 0 HB3 CGU A 7 9.150 0.791 1.059 1.00 0.00 H new HETATM 0 HB2 CGU A 7 10.192 0.837 -0.349 1.00 0.00 H new HETATM 0 HA CGU A 7 11.576 -1.014 0.708 1.00 0.00 H new ATOM 105 N ASN A 8 11.532 1.462 2.831 1.00 0.00 N ATOM 106 CA ASN A 8 12.310 2.602 3.369 1.00 0.00 C ATOM 107 C ASN A 8 13.807 2.312 3.232 1.00 0.00 C ATOM 108 O ASN A 8 14.568 3.127 2.749 1.00 0.00 O ATOM 109 CB ASN A 8 11.973 2.728 4.855 1.00 0.00 C ATOM 110 CG ASN A 8 12.103 4.182 5.303 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.728 5.091 4.590 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.617 4.435 6.474 1.00 0.00 N ATOM 0 H ASN A 8 10.729 1.192 3.399 1.00 0.00 H new ATOM 0 HA ASN A 8 12.068 3.516 2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.959 2.373 5.037 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.641 2.098 5.442 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.705 5.399 6.795 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.931 3.669 7.070 1.00 0.00 H new ATOM 119 N GLN A 9 14.233 1.159 3.665 1.00 0.00 N ATOM 120 CA GLN A 9 15.677 0.811 3.577 1.00 0.00 C ATOM 121 C GLN A 9 16.050 0.494 2.126 1.00 0.00 C ATOM 122 O GLN A 9 17.058 0.948 1.622 1.00 0.00 O ATOM 123 CB GLN A 9 15.948 -0.412 4.454 1.00 0.00 C ATOM 124 CG GLN A 9 17.267 -0.223 5.203 1.00 0.00 C ATOM 125 CD GLN A 9 17.482 -1.394 6.164 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.706 -1.596 7.077 1.00 0.00 O ATOM 127 NE2 GLN A 9 18.510 -2.180 5.996 1.00 0.00 N ATOM 0 H GLN A 9 13.640 0.439 4.078 1.00 0.00 H new ATOM 0 HA GLN A 9 16.277 1.654 3.920 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.132 -0.552 5.163 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.993 -1.311 3.839 1.00 0.00 H new ATOM 0 HG2 GLN A 9 18.094 -0.163 4.495 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.252 0.716 5.756 1.00 0.00 H new ATOM 0 HE21 GLN A 9 19.162 -2.011 5.230 1.00 0.00 H new ATOM 0 HE22 GLN A 9 18.662 -2.964 6.631 1.00 0.00 H new HETATM 136 N CGU A 10 15.249 -0.287 1.453 1.00 0.00 N HETATM 137 CA CGU A 10 15.563 -0.638 0.037 1.00 0.00 C HETATM 138 C CGU A 10 15.589 0.617 -0.813 1.00 0.00 C HETATM 139 O CGU A 10 16.159 0.651 -1.885 1.00 0.00 O HETATM 140 CB CGU A 10 14.496 -1.588 -0.503 1.00 0.00 C HETATM 141 CG CGU A 10 14.806 -1.932 -1.961 1.00 0.00 C HETATM 142 CD1 CGU A 10 13.849 -3.021 -2.448 1.00 0.00 C HETATM 143 CD2 CGU A 10 16.240 -2.450 -2.074 1.00 0.00 C HETATM 144 OE11 CGU A 10 14.082 -3.548 -3.524 1.00 0.00 O HETATM 145 OE12 CGU A 10 12.900 -3.311 -1.738 1.00 0.00 O HETATM 146 OE21 CGU A 10 16.693 -3.091 -1.140 1.00 0.00 O HETATM 147 OE22 CGU A 10 16.860 -2.199 -3.095 1.00 0.00 O HETATM 0 HG CGU A 10 14.687 -1.036 -2.570 1.00 0.00 H new HETATM 0 HB3 CGU A 10 14.467 -2.497 0.097 1.00 0.00 H new HETATM 0 HB2 CGU A 10 13.512 -1.125 -0.429 1.00 0.00 H new HETATM 0 HA CGU A 10 16.539 -1.121 -0.001 1.00 0.00 H new ATOM 153 N PHE A 11 14.967 1.640 -0.345 1.00 0.00 N ATOM 154 CA PHE A 11 14.925 2.904 -1.113 1.00 0.00 C ATOM 155 C PHE A 11 16.210 3.705 -0.889 1.00 0.00 C ATOM 156 O PHE A 11 16.842 4.152 -1.825 1.00 0.00 O ATOM 157 CB PHE A 11 13.732 3.696 -0.620 1.00 0.00 C ATOM 158 CG PHE A 11 13.638 5.003 -1.366 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.457 5.006 -2.754 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.732 6.214 -0.671 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.368 6.219 -3.447 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.644 7.427 -1.363 1.00 0.00 C ATOM 163 CZ PHE A 11 13.462 7.430 -2.751 1.00 0.00 C ATOM 0 H PHE A 11 14.477 1.661 0.549 1.00 0.00 H new ATOM 0 HA PHE A 11 14.839 2.697 -2.180 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.818 3.120 -0.763 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.826 3.884 0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.386 4.072 -3.291 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.873 6.212 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.227 6.221 -4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.717 8.361 -0.826 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.394 8.366 -3.285 1.00 0.00 H new ATOM 173 N ALA A 12 16.594 3.897 0.340 1.00 0.00 N ATOM 174 CA ALA A 12 17.831 4.677 0.619 1.00 0.00 C ATOM 175 C ALA A 12 19.018 4.046 -0.115 1.00 0.00 C ATOM 176 O ALA A 12 19.900 4.734 -0.588 1.00 0.00 O ATOM 177 CB ALA A 12 18.105 4.674 2.125 1.00 0.00 C ATOM 0 H ALA A 12 16.105 3.548 1.164 1.00 0.00 H new ATOM 0 HA ALA A 12 17.697 5.702 0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.010 5.245 2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.263 5.127 2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.237 3.648 2.469 1.00 0.00 H new ATOM 183 N ARG A 13 19.053 2.745 -0.203 1.00 0.00 N ATOM 184 CA ARG A 13 20.191 2.073 -0.896 1.00 0.00 C ATOM 185 C ARG A 13 19.917 1.966 -2.401 1.00 0.00 C ATOM 186 O ARG A 13 20.829 1.834 -3.192 1.00 0.00 O ATOM 187 CB ARG A 13 20.389 0.671 -0.313 1.00 0.00 C ATOM 188 CG ARG A 13 20.822 0.776 1.152 1.00 0.00 C ATOM 189 CD ARG A 13 22.303 1.157 1.225 1.00 0.00 C ATOM 190 NE ARG A 13 22.783 1.028 2.630 1.00 0.00 N ATOM 191 CZ ARG A 13 23.114 -0.143 3.104 1.00 0.00 C ATOM 192 NH1 ARG A 13 23.948 -0.901 2.445 1.00 0.00 N ATOM 193 NH2 ARG A 13 22.615 -0.553 4.236 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.343 2.117 0.175 1.00 0.00 H new ATOM 0 HA ARG A 13 21.092 2.667 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.463 0.102 -0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.142 0.131 -0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.218 1.523 1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.655 -0.174 1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.888 0.512 0.569 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.444 2.179 0.874 1.00 0.00 H new ATOM 0 HE ARG A 13 22.853 1.855 3.222 1.00 0.00 H new ATOM 0 HH11 ARG A 13 24.341 -0.578 1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.207 -1.816 2.815 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.966 0.041 4.752 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.874 -1.468 4.606 1.00 0.00 H new HETATM 207 N CGU A 14 18.678 2.011 -2.810 1.00 0.00 N HETATM 208 CA CGU A 14 18.366 1.904 -4.245 1.00 0.00 C HETATM 209 C CGU A 14 19.309 2.798 -5.055 1.00 0.00 C HETATM 210 O CGU A 14 19.763 2.428 -6.120 1.00 0.00 O HETATM 211 CB CGU A 14 16.926 2.353 -4.432 1.00 0.00 C HETATM 212 CG CGU A 14 16.074 1.162 -4.851 1.00 0.00 C HETATM 213 CD1 CGU A 14 16.617 0.572 -6.154 1.00 0.00 C HETATM 214 CD2 CGU A 14 14.628 1.611 -5.076 1.00 0.00 C HETATM 215 OE11 CGU A 14 17.373 -0.383 -6.078 1.00 0.00 O HETATM 216 OE12 CGU A 14 16.268 1.085 -7.204 1.00 0.00 O HETATM 217 OE21 CGU A 14 14.031 2.110 -4.137 1.00 0.00 O HETATM 218 OE22 CGU A 14 14.144 1.449 -6.184 1.00 0.00 O HETATM 0 HN2 CGU A 14 18.139 1.476 -2.130 1.00 0.00 H new HETATM 0 HG CGU A 14 16.107 0.410 -4.062 1.00 0.00 H new HETATM 0 HB3 CGU A 14 16.543 2.779 -3.505 1.00 0.00 H new HETATM 0 HB2 CGU A 14 16.873 3.136 -5.189 1.00 0.00 H new HETATM 0 HA CGU A 14 18.495 0.879 -4.592 1.00 0.00 H new ATOM 224 N LEU A 15 19.607 3.970 -4.566 1.00 0.00 N ATOM 225 CA LEU A 15 20.521 4.873 -5.323 1.00 0.00 C ATOM 226 C LEU A 15 21.761 4.088 -5.755 1.00 0.00 C ATOM 227 O LEU A 15 22.314 4.312 -6.814 1.00 0.00 O ATOM 228 CB LEU A 15 20.947 6.054 -4.440 1.00 0.00 C ATOM 229 CG LEU A 15 20.362 5.897 -3.035 1.00 0.00 C ATOM 230 CD1 LEU A 15 21.027 6.903 -2.093 1.00 0.00 C ATOM 231 CD2 LEU A 15 18.855 6.164 -3.072 1.00 0.00 C ATOM 0 H LEU A 15 19.260 4.340 -3.681 1.00 0.00 H new ATOM 0 HA LEU A 15 20.000 5.256 -6.201 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.035 6.104 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.606 6.990 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 15 20.544 4.883 -2.680 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.612 6.793 -1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.101 6.718 -2.063 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.843 7.915 -2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.441 6.051 -2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 15 18.674 7.178 -3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.376 5.453 -3.745 1.00 0.00 H new ATOM 243 N ALA A 16 22.200 3.164 -4.944 1.00 0.00 N ATOM 244 CA ALA A 16 23.401 2.361 -5.306 1.00 0.00 C ATOM 245 C ALA A 16 23.304 1.928 -6.770 1.00 0.00 C ATOM 246 O ALA A 16 24.275 1.511 -7.368 1.00 0.00 O ATOM 247 CB ALA A 16 23.467 1.122 -4.412 1.00 0.00 C ATOM 0 H ALA A 16 21.778 2.931 -4.045 1.00 0.00 H new ATOM 0 HA ALA A 16 24.299 2.963 -5.165 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.345 0.531 -4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.534 1.429 -3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.569 0.521 -4.556 1.00 0.00 H new ATOM 253 N ASN A 17 22.138 2.023 -7.350 1.00 0.00 N ATOM 254 CA ASN A 17 21.981 1.613 -8.774 1.00 0.00 C ATOM 255 C ASN A 17 21.285 2.730 -9.557 1.00 0.00 C ATOM 256 O ASN A 17 21.700 3.871 -9.516 1.00 0.00 O ATOM 257 CB ASN A 17 21.142 0.336 -8.845 1.00 0.00 C ATOM 258 CG ASN A 17 21.794 -0.747 -7.984 1.00 0.00 C ATOM 259 OD1 ASN A 17 22.960 -1.048 -8.147 1.00 0.00 O ATOM 260 ND2 ASN A 17 21.086 -1.351 -7.069 1.00 0.00 N ATOM 0 H ASN A 17 21.289 2.366 -6.900 1.00 0.00 H new ATOM 0 HA ASN A 17 22.963 1.427 -9.209 1.00 0.00 H new ATOM 0 HB2 ASN A 17 20.129 0.533 -8.495 1.00 0.00 H new ATOM 0 HB3 ASN A 17 21.062 -0.003 -9.878 1.00 0.00 H new ATOM 0 HD21 ASN A 17 21.511 -2.076 -6.491 1.00 0.00 H new ATOM 0 HD22 ASN A 17 20.107 -1.098 -6.932 1.00 0.00 H new HETATM 267 N NH2 A 18 20.235 2.445 -10.279 1.00 0.00 N TER 270 NH2 A 18