USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 136 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 HN2 : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 11 CGUHE22 : A 11 CGUOE22 : A 11 CGU CD2 :(short bond) USER MOD NoAdj-H: A 11 CGUHE12 : A 11 CGUOE12 : A 11 CGU CD1 :(short bond) USER MOD NoAdj-H: A 11 CGU HN2 : A 11 CGU N : A 10 PRO C :(H bumps) USER MOD NoAdj-H: A 11 CGU H : A 11 CGU N : A 10 PRO C :(H bumps) USER MOD NoAdj-H: A 15 CGUHE22 : A 15 CGUOE22 : A 15 CGU CD2 :(short bond) USER MOD NoAdj-H: A 15 CGUHE12 : A 15 CGUOE12 : A 15 CGU CD1 :(short bond) USER MOD NoAdj-H: A 15 CGU HN2 : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD NoAdj-H: A 15 CGU H : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 178:sc= 1.48 (180deg=1.38) USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= -0.0144 (180deg=-1.07!) USER MOD Single : A 18 ASN : amide:sc= -12.4! C(o=-12!,f=-4.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.441 8.616 2.229 1.00 1.23 N ATOM 2 CA GLY A 1 5.430 7.651 2.798 1.00 0.91 C ATOM 3 C GLY A 1 5.992 6.789 1.666 1.00 0.73 C ATOM 4 O GLY A 1 7.140 6.902 1.300 1.00 0.56 O ATOM 0 H1 GLY A 1 4.029 9.184 2.997 1.00 1.23 H new ATOM 0 H2 GLY A 1 4.919 9.244 1.552 1.00 1.23 H new ATOM 0 H3 GLY A 1 3.686 8.092 1.742 1.00 1.23 H new ATOM 0 HA2 GLY A 1 6.236 8.188 3.298 1.00 0.91 H new ATOM 0 HA3 GLY A 1 4.953 7.022 3.549 1.00 0.91 H new ATOM 10 N GLU A 2 5.173 5.947 1.101 1.00 0.88 N ATOM 11 CA GLU A 2 5.615 5.078 -0.032 1.00 0.85 C ATOM 12 C GLU A 2 6.437 5.902 -1.032 1.00 0.70 C ATOM 13 O GLU A 2 7.594 5.649 -1.249 1.00 0.54 O ATOM 14 CB GLU A 2 4.377 4.507 -0.749 1.00 1.17 C ATOM 15 CG GLU A 2 3.081 5.139 -0.193 1.00 1.35 C ATOM 16 CD GLU A 2 3.181 6.671 -0.191 1.00 1.33 C ATOM 17 OE1 GLU A 2 3.443 7.231 -1.239 1.00 1.42 O ATOM 18 OE2 GLU A 2 3.017 7.255 0.873 1.00 1.30 O1- ATOM 0 H GLU A 2 4.200 5.820 1.379 1.00 0.88 H new ATOM 0 HA GLU A 2 6.228 4.265 0.358 1.00 0.85 H new ATOM 0 HB2 GLU A 2 4.450 4.699 -1.819 1.00 1.17 H new ATOM 0 HB3 GLU A 2 4.344 3.425 -0.621 1.00 1.17 H new ATOM 0 HG2 GLU A 2 2.230 4.826 -0.798 1.00 1.35 H new ATOM 0 HG3 GLU A 2 2.901 4.780 0.820 1.00 1.35 H new HETATM 25 N CGU A 3 5.833 6.890 -1.630 1.00 0.85 N HETATM 26 CA CGU A 3 6.546 7.760 -2.616 1.00 0.85 C HETATM 27 C CGU A 3 7.837 8.279 -1.981 1.00 0.58 C HETATM 28 O CGU A 3 8.877 8.351 -2.615 1.00 0.47 O HETATM 29 CB CGU A 3 5.613 8.929 -2.977 1.00 1.21 C HETATM 30 CG CGU A 3 6.094 9.684 -4.233 1.00 1.31 C HETATM 31 CD1 CGU A 3 6.885 10.938 -3.827 1.00 1.21 C HETATM 32 CD2 CGU A 3 6.979 8.787 -5.114 1.00 1.22 C HETATM 33 OE11 CGU A 3 6.506 12.013 -4.251 1.00 1.33 O HETATM 34 OE12 CGU A 3 7.864 10.800 -3.111 1.00 1.12 O HETATM 35 OE21 CGU A 3 8.191 8.949 -5.076 1.00 1.58 O HETATM 36 OE22 CGU A 3 6.430 7.954 -5.812 1.00 0.88 O HETATM 0 HG CGU A 3 5.213 9.975 -4.805 1.00 1.31 H new HETATM 0 HB3 CGU A 3 4.605 8.550 -3.145 1.00 1.21 H new HETATM 0 HB2 CGU A 3 5.557 9.621 -2.137 1.00 1.21 H new HETATM 0 HA CGU A 3 6.803 7.204 -3.518 1.00 0.85 H new HETATM 42 N CGU A 4 7.775 8.621 -0.729 1.00 0.61 N HETATM 43 CA CGU A 4 8.982 9.109 -0.016 1.00 0.64 C HETATM 44 C CGU A 4 9.919 7.916 0.188 1.00 0.44 C HETATM 45 O CGU A 4 11.110 7.993 -0.040 1.00 0.67 O HETATM 46 CB CGU A 4 8.568 9.672 1.350 1.00 0.92 C HETATM 47 CG CGU A 4 7.717 10.942 1.182 1.00 1.16 C HETATM 48 CD1 CGU A 4 6.531 10.680 0.246 1.00 1.43 C HETATM 49 CD2 CGU A 4 7.163 11.366 2.547 1.00 1.45 C HETATM 50 OE11 CGU A 4 6.386 11.416 -0.714 1.00 1.57 O HETATM 51 OE12 CGU A 4 5.784 9.746 0.506 1.00 1.63 O HETATM 52 OE21 CGU A 4 6.429 10.585 3.135 1.00 2.38 O HETATM 53 OE22 CGU A 4 7.480 12.461 2.983 1.00 1.10 O HETATM 0 HG CGU A 4 8.348 11.724 0.759 1.00 1.16 H new HETATM 0 HB3 CGU A 4 8.003 8.921 1.902 1.00 0.92 H new HETATM 0 HB2 CGU A 4 9.456 9.899 1.939 1.00 0.92 H new HETATM 0 HA CGU A 4 9.479 9.891 -0.589 1.00 0.64 H new ATOM 59 N LEU A 5 9.370 6.806 0.607 1.00 0.24 N ATOM 60 CA LEU A 5 10.190 5.584 0.829 1.00 0.45 C ATOM 61 C LEU A 5 10.611 4.995 -0.517 1.00 0.61 C ATOM 62 O LEU A 5 11.719 4.522 -0.668 1.00 0.88 O ATOM 63 CB LEU A 5 9.363 4.555 1.605 1.00 0.55 C ATOM 64 CG LEU A 5 9.129 5.066 3.030 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.009 4.259 3.685 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.414 4.906 3.850 1.00 0.74 C ATOM 0 H LEU A 5 8.376 6.696 0.807 1.00 0.24 H new ATOM 0 HA LEU A 5 11.081 5.842 1.401 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.409 4.386 1.105 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.883 3.597 1.630 1.00 0.55 H new ATOM 0 HG LEU A 5 8.848 6.118 2.994 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.843 4.623 4.699 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.093 4.371 3.105 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.291 3.207 3.719 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.246 5.270 4.864 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.695 3.853 3.884 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.216 5.481 3.386 1.00 0.74 H new ATOM 78 N ALA A 6 9.743 5.025 -1.500 1.00 0.51 N ATOM 79 CA ALA A 6 10.109 4.469 -2.841 1.00 0.72 C ATOM 80 C ALA A 6 11.468 5.036 -3.269 1.00 0.81 C ATOM 81 O ALA A 6 12.159 4.474 -4.095 1.00 1.10 O ATOM 82 CB ALA A 6 9.039 4.862 -3.867 1.00 0.65 C ATOM 0 H ALA A 6 8.800 5.409 -1.432 1.00 0.51 H new ATOM 0 HA ALA A 6 10.170 3.382 -2.784 1.00 0.72 H new ATOM 0 HB1 ALA A 6 9.305 4.457 -4.843 1.00 0.65 H new ATOM 0 HB2 ALA A 6 8.074 4.460 -3.558 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.976 5.948 -3.929 1.00 0.65 H new HETATM 88 N CGU A 7 11.858 6.138 -2.690 1.00 0.72 N HETATM 89 CA CGU A 7 13.177 6.750 -3.031 1.00 1.00 C HETATM 90 C CGU A 7 14.277 5.981 -2.299 1.00 1.01 C HETATM 91 O CGU A 7 15.461 6.197 -2.501 1.00 1.31 O HETATM 92 CB CGU A 7 13.185 8.216 -2.586 1.00 1.13 C HETATM 93 CG CGU A 7 11.887 8.895 -3.050 1.00 0.75 C HETATM 94 CD1 CGU A 7 11.666 10.220 -2.312 1.00 0.98 C HETATM 95 CD2 CGU A 7 11.926 9.189 -4.555 1.00 0.67 C HETATM 96 OE11 CGU A 7 10.605 10.794 -2.506 1.00 1.37 O HETATM 97 OE12 CGU A 7 12.542 10.634 -1.574 1.00 0.94 O HETATM 98 OE21 CGU A 7 10.897 9.605 -5.068 1.00 1.11 O HETATM 99 OE22 CGU A 7 12.962 8.998 -5.164 1.00 0.51 O HETATM 0 HG CGU A 7 11.072 8.206 -2.828 1.00 0.75 H new HETATM 0 HB3 CGU A 7 13.274 8.278 -1.501 1.00 1.13 H new HETATM 0 HB2 CGU A 7 14.049 8.731 -3.007 1.00 1.13 H new HETATM 0 HA CGU A 7 13.348 6.702 -4.106 1.00 1.00 H new ATOM 105 N LYS A 8 13.893 5.078 -1.442 1.00 0.76 N ATOM 106 CA LYS A 8 14.899 4.286 -0.690 1.00 0.77 C ATOM 107 C LYS A 8 14.299 2.962 -0.253 1.00 0.69 C ATOM 108 O LYS A 8 14.771 1.908 -0.629 1.00 0.64 O ATOM 109 CB LYS A 8 15.347 5.056 0.549 1.00 0.88 C ATOM 110 CG LYS A 8 16.506 4.295 1.189 1.00 0.86 C ATOM 111 CD LYS A 8 17.831 4.928 0.749 1.00 0.98 C ATOM 112 CE LYS A 8 18.099 4.636 -0.733 1.00 1.01 C ATOM 113 NZ LYS A 8 17.663 5.807 -1.557 1.00 1.41 N1+ ATOM 0 H LYS A 8 12.920 4.855 -1.230 1.00 0.76 H new ATOM 0 HA LYS A 8 15.754 4.104 -1.341 1.00 0.77 H new ATOM 0 HB2 LYS A 8 15.658 6.065 0.278 1.00 0.88 H new ATOM 0 HB3 LYS A 8 14.522 5.155 1.254 1.00 0.88 H new ATOM 0 HG2 LYS A 8 16.419 4.323 2.275 1.00 0.86 H new ATOM 0 HG3 LYS A 8 16.475 3.246 0.894 1.00 0.86 H new ATOM 0 HD2 LYS A 8 17.799 6.005 0.914 1.00 0.98 H new ATOM 0 HD3 LYS A 8 18.647 4.537 1.356 1.00 0.98 H new ATOM 0 HE2 LYS A 8 19.160 4.441 -0.891 1.00 1.01 H new ATOM 0 HE3 LYS A 8 17.561 3.740 -1.042 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 18.286 5.900 -2.385 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 16.683 5.662 -1.875 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 17.717 6.674 -0.984 1.00 1.41 H new ATOM 127 N ALA A 9 13.282 3.006 0.562 1.00 0.71 N ATOM 128 CA ALA A 9 12.674 1.742 1.055 1.00 0.66 C ATOM 129 C ALA A 9 13.773 0.958 1.791 1.00 0.62 C ATOM 130 O ALA A 9 14.431 0.120 1.209 1.00 0.54 O ATOM 131 CB ALA A 9 12.135 0.936 -0.136 1.00 0.61 C ATOM 0 H ALA A 9 12.847 3.862 0.907 1.00 0.71 H new ATOM 0 HA ALA A 9 11.842 1.941 1.731 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.689 0.009 0.224 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.380 1.522 -0.660 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.953 0.704 -0.818 1.00 0.61 H new ATOM 137 N PRO A 10 13.990 1.268 3.057 1.00 0.69 N ATOM 138 CA PRO A 10 15.044 0.640 3.931 1.00 0.67 C ATOM 139 C PRO A 10 15.258 -0.881 3.733 1.00 0.56 C ATOM 140 O PRO A 10 15.991 -1.515 4.477 1.00 0.56 O ATOM 141 CB PRO A 10 14.577 0.943 5.367 1.00 0.78 C ATOM 142 CG PRO A 10 13.302 1.725 5.246 1.00 0.85 C ATOM 143 CD PRO A 10 13.242 2.269 3.823 1.00 0.81 C ATOM 0 HA PRO A 10 16.019 1.056 3.678 1.00 0.67 H new ATOM 0 HB2 PRO A 10 14.415 0.021 5.925 1.00 0.78 H new ATOM 0 HB3 PRO A 10 15.332 1.514 5.908 1.00 0.78 H new ATOM 0 HG2 PRO A 10 12.440 1.090 5.452 1.00 0.85 H new ATOM 0 HG3 PRO A 10 13.279 2.539 5.971 1.00 0.85 H new ATOM 0 HD2 PRO A 10 12.215 2.363 3.470 1.00 0.81 H new ATOM 0 HD3 PRO A 10 13.697 3.257 3.749 1.00 0.81 H new HETATM 151 N CGU A 11 14.663 -1.455 2.731 1.00 0.49 N HETATM 152 CA CGU A 11 14.852 -2.894 2.443 1.00 0.41 C HETATM 153 C CGU A 11 16.035 -2.994 1.476 1.00 0.31 C HETATM 154 O CGU A 11 16.693 -4.012 1.378 1.00 0.25 O HETATM 155 CB CGU A 11 13.558 -3.442 1.812 1.00 0.44 C HETATM 156 CG CGU A 11 13.840 -4.662 0.914 1.00 0.55 C HETATM 157 CD1 CGU A 11 14.388 -5.842 1.737 1.00 0.61 C HETATM 158 CD2 CGU A 11 12.536 -5.124 0.233 1.00 0.52 C HETATM 159 OE11 CGU A 11 14.630 -6.885 1.139 1.00 0.79 O HETATM 160 OE12 CGU A 11 14.552 -5.697 2.935 1.00 0.57 O HETATM 161 OE21 CGU A 11 11.560 -4.396 0.293 1.00 0.60 O HETATM 162 OE22 CGU A 11 12.538 -6.206 -0.340 1.00 0.49 O HETATM 0 HG CGU A 11 14.579 -4.361 0.172 1.00 0.55 H new HETATM 0 HB3 CGU A 11 12.859 -3.723 2.599 1.00 0.44 H new HETATM 0 HB2 CGU A 11 13.079 -2.659 1.224 1.00 0.44 H new HETATM 0 HA CGU A 11 15.059 -3.478 3.340 1.00 0.41 H new ATOM 168 N PHE A 12 16.333 -1.912 0.788 1.00 0.36 N ATOM 169 CA PHE A 12 17.493 -1.910 -0.145 1.00 0.35 C ATOM 170 C PHE A 12 18.772 -1.997 0.696 1.00 0.35 C ATOM 171 O PHE A 12 19.684 -2.746 0.399 1.00 0.33 O ATOM 172 CB PHE A 12 17.496 -0.601 -0.952 1.00 0.47 C ATOM 173 CG PHE A 12 18.145 0.484 -0.125 1.00 0.57 C ATOM 174 CD1 PHE A 12 17.491 0.986 1.005 1.00 0.63 C ATOM 175 CD2 PHE A 12 19.417 0.958 -0.463 1.00 0.66 C ATOM 176 CE1 PHE A 12 18.105 1.958 1.796 1.00 0.75 C ATOM 177 CE2 PHE A 12 20.029 1.937 0.326 1.00 0.77 C ATOM 178 CZ PHE A 12 19.372 2.434 1.457 1.00 0.80 C ATOM 0 H PHE A 12 15.818 -1.033 0.838 1.00 0.36 H new ATOM 0 HA PHE A 12 17.433 -2.752 -0.835 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.038 -0.737 -1.888 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.476 -0.317 -1.213 1.00 0.47 H new ATOM 0 HD1 PHE A 12 16.509 0.621 1.266 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.926 0.568 -1.332 1.00 0.66 H new ATOM 0 HE1 PHE A 12 17.600 2.342 2.670 1.00 0.75 H new ATOM 0 HE2 PHE A 12 21.008 2.309 0.063 1.00 0.77 H new ATOM 0 HZ PHE A 12 19.846 3.187 2.069 1.00 0.80 H new ATOM 188 N ALA A 13 18.823 -1.229 1.757 1.00 0.44 N ATOM 189 CA ALA A 13 20.009 -1.234 2.651 1.00 0.47 C ATOM 190 C ALA A 13 20.334 -2.677 3.014 1.00 0.33 C ATOM 191 O ALA A 13 21.459 -3.115 2.919 1.00 0.34 O ATOM 192 CB ALA A 13 19.686 -0.440 3.921 1.00 0.61 C ATOM 0 H ALA A 13 18.079 -0.592 2.040 1.00 0.44 H new ATOM 0 HA ALA A 13 20.863 -0.777 2.152 1.00 0.47 H new ATOM 0 HB1 ALA A 13 20.554 -0.441 4.581 1.00 0.61 H new ATOM 0 HB2 ALA A 13 19.434 0.586 3.654 1.00 0.61 H new ATOM 0 HB3 ALA A 13 18.841 -0.900 4.433 1.00 0.61 H new ATOM 198 N ARG A 14 19.343 -3.423 3.420 1.00 0.27 N ATOM 199 CA ARG A 14 19.583 -4.840 3.779 1.00 0.21 C ATOM 200 C ARG A 14 19.753 -5.671 2.498 1.00 0.17 C ATOM 201 O ARG A 14 20.567 -6.590 2.450 1.00 0.25 O ATOM 202 CB ARG A 14 18.418 -5.354 4.635 1.00 0.34 C ATOM 203 CG ARG A 14 18.165 -4.340 5.748 1.00 0.45 C ATOM 204 CD ARG A 14 17.058 -4.844 6.673 1.00 0.58 C ATOM 205 NE ARG A 14 16.544 -3.698 7.484 1.00 0.63 N ATOM 206 CZ ARG A 14 15.318 -3.305 7.345 1.00 0.75 C ATOM 207 NH1 ARG A 14 14.440 -3.635 8.230 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 14.972 -2.583 6.326 1.00 0.90 N ATOM 0 H ARG A 14 18.378 -3.107 3.517 1.00 0.27 H new ATOM 0 HA ARG A 14 20.498 -4.931 4.364 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.524 -5.480 4.025 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.657 -6.330 5.056 1.00 0.34 H new ATOM 0 HG2 ARG A 14 19.080 -4.177 6.318 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.882 -3.379 5.318 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.250 -5.284 6.089 1.00 0.58 H new ATOM 0 HD3 ARG A 14 17.441 -5.627 7.328 1.00 0.58 H new ATOM 0 HE ARG A 14 17.159 -3.226 8.147 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.713 -4.202 9.033 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.472 -3.329 8.127 1.00 0.78 H new ATOM 0 HH21 ARG A 14 15.667 -2.321 5.627 1.00 0.90 H new ATOM 0 HH22 ARG A 14 14.004 -2.277 6.223 1.00 0.90 H new HETATM 222 N CGU A 15 19.021 -5.343 1.443 1.00 0.16 N HETATM 223 CA CGU A 15 19.173 -6.119 0.168 1.00 0.28 C HETATM 224 C CGU A 15 20.620 -6.075 -0.276 1.00 0.37 C HETATM 225 O CGU A 15 21.099 -6.990 -0.910 1.00 0.49 O HETATM 226 CB CGU A 15 18.277 -5.561 -0.945 1.00 0.31 C HETATM 227 CG CGU A 15 16.866 -6.143 -0.795 1.00 0.30 C HETATM 228 CD1 CGU A 15 15.878 -5.417 -1.719 1.00 0.33 C HETATM 229 CD2 CGU A 15 16.855 -7.636 -1.170 1.00 0.48 C HETATM 230 OE11 CGU A 15 14.764 -5.905 -1.852 1.00 0.42 O HETATM 231 OE12 CGU A 15 16.241 -4.392 -2.268 1.00 0.39 O HETATM 232 OE21 CGU A 15 17.853 -8.117 -1.681 1.00 0.60 O HETATM 233 OE22 CGU A 15 15.832 -8.270 -0.946 1.00 0.60 O HETATM 0 HG CGU A 15 16.569 -6.013 0.246 1.00 0.30 H new HETATM 0 HB3 CGU A 15 18.242 -4.473 -0.889 1.00 0.31 H new HETATM 0 HB2 CGU A 15 18.687 -5.817 -1.922 1.00 0.31 H new HETATM 0 HA CGU A 15 18.868 -7.148 0.359 1.00 0.28 H new ATOM 239 N LEU A 16 21.335 -5.049 0.076 1.00 0.35 N ATOM 240 CA LEU A 16 22.773 -5.024 -0.292 1.00 0.48 C ATOM 241 C LEU A 16 23.576 -5.339 0.958 1.00 0.45 C ATOM 242 O LEU A 16 24.669 -5.849 0.887 1.00 0.55 O ATOM 243 CB LEU A 16 23.205 -3.688 -0.872 1.00 0.57 C ATOM 244 CG LEU A 16 22.968 -2.556 0.135 1.00 0.54 C ATOM 245 CD1 LEU A 16 24.193 -2.400 1.042 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.731 -1.247 -0.620 1.00 0.68 C ATOM 0 H LEU A 16 20.994 -4.239 0.594 1.00 0.35 H new ATOM 0 HA LEU A 16 22.949 -5.765 -1.072 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.261 -3.727 -1.140 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.650 -3.488 -1.789 1.00 0.57 H new ATOM 0 HG LEU A 16 22.096 -2.795 0.744 1.00 0.54 H new ATOM 0 HD11 LEU A 16 24.018 -1.594 1.755 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.367 -3.331 1.582 1.00 0.64 H new ATOM 0 HD13 LEU A 16 25.067 -2.164 0.435 1.00 0.64 H new ATOM 0 HD21 LEU A 16 22.562 -0.441 0.094 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.604 -1.015 -1.229 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.857 -1.351 -1.263 1.00 0.68 H new ATOM 258 N ALA A 17 23.029 -5.061 2.112 1.00 0.34 N ATOM 259 CA ALA A 17 23.764 -5.384 3.367 1.00 0.36 C ATOM 260 C ALA A 17 24.272 -6.813 3.236 1.00 0.42 C ATOM 261 O ALA A 17 25.389 -7.120 3.602 1.00 0.50 O ATOM 262 CB ALA A 17 22.835 -5.274 4.579 1.00 0.34 C ATOM 0 H ALA A 17 22.114 -4.628 2.238 1.00 0.34 H new ATOM 0 HA ALA A 17 24.588 -4.685 3.514 1.00 0.36 H new ATOM 0 HB1 ALA A 17 23.390 -5.514 5.486 1.00 0.34 H new ATOM 0 HB2 ALA A 17 22.447 -4.258 4.649 1.00 0.34 H new ATOM 0 HB3 ALA A 17 22.006 -5.972 4.466 1.00 0.34 H new ATOM 268 N ASN A 18 23.470 -7.691 2.680 1.00 0.44 N ATOM 269 CA ASN A 18 23.957 -9.095 2.499 1.00 0.59 C ATOM 270 C ASN A 18 24.994 -9.142 1.354 1.00 0.69 C ATOM 271 O ASN A 18 25.701 -10.115 1.189 1.00 0.82 O ATOM 272 CB ASN A 18 22.785 -10.033 2.185 1.00 0.63 C ATOM 273 CG ASN A 18 21.888 -9.430 1.109 1.00 0.59 C ATOM 274 OD1 ASN A 18 20.881 -10.001 0.754 1.00 0.68 O ATOM 275 ND2 ASN A 18 22.209 -8.300 0.568 1.00 0.52 N ATOM 0 H ASN A 18 22.523 -7.503 2.351 1.00 0.44 H new ATOM 0 HA ASN A 18 24.427 -9.427 3.425 1.00 0.59 H new ATOM 0 HB2 ASN A 18 23.164 -10.999 1.851 1.00 0.63 H new ATOM 0 HB3 ASN A 18 22.205 -10.215 3.090 1.00 0.63 H new ATOM 0 HD21 ASN A 18 21.615 -7.893 -0.155 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.056 -7.815 0.864 1.00 0.52 H new ATOM 282 N TYR A 19 25.101 -8.082 0.581 1.00 0.68 N ATOM 283 CA TYR A 19 26.096 -8.027 -0.536 1.00 0.82 C ATOM 284 C TYR A 19 26.038 -6.659 -1.229 1.00 0.82 C ATOM 285 O TYR A 19 27.019 -5.949 -1.291 1.00 0.89 O ATOM 286 CB TYR A 19 25.820 -9.147 -1.555 1.00 0.95 C ATOM 287 CG TYR A 19 24.606 -8.804 -2.389 1.00 0.90 C ATOM 288 CD1 TYR A 19 23.329 -9.132 -1.930 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.760 -8.136 -3.612 1.00 0.79 C ATOM 290 CE1 TYR A 19 22.203 -8.796 -2.689 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.632 -7.800 -4.372 1.00 0.78 C ATOM 292 CZ TYR A 19 22.355 -8.130 -3.909 1.00 0.88 C ATOM 293 OH TYR A 19 21.245 -7.798 -4.655 1.00 0.91 O ATOM 0 H TYR A 19 24.531 -7.242 0.681 1.00 0.68 H new ATOM 0 HA TYR A 19 27.093 -8.171 -0.120 1.00 0.82 H new ATOM 0 HB2 TYR A 19 26.687 -9.284 -2.201 1.00 0.95 H new ATOM 0 HB3 TYR A 19 25.658 -10.091 -1.035 1.00 0.95 H new ATOM 0 HD1 TYR A 19 23.210 -9.646 -0.988 1.00 1.00 H new ATOM 0 HD2 TYR A 19 25.747 -7.881 -3.968 1.00 0.79 H new ATOM 0 HE1 TYR A 19 21.216 -9.051 -2.333 1.00 1.00 H new ATOM 0 HE2 TYR A 19 23.749 -7.286 -5.315 1.00 0.78 H new ATOM 0 HH TYR A 19 21.526 -7.339 -5.474 1.00 0.91 H new HETATM 302 N NH2 A 20 24.927 -6.260 -1.757 1.00 0.78 N TER 305 NH2 A 20