USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, 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 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+ -110:sc= -0.731! (180deg=-1.14!) USER MOD Single : A 8 LYS NZ :NH3+ 148:sc= -0.227 (180deg=-0.953!) USER MOD Single : A 18 ASN : amide:sc= -11.8! 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 4.530 9.004 2.485 1.00 1.23 N ATOM 2 CA GLY A 1 5.658 8.162 2.994 1.00 0.91 C ATOM 3 C GLY A 1 6.156 7.241 1.879 1.00 0.73 C ATOM 4 O GLY A 1 7.300 7.302 1.473 1.00 0.56 O ATOM 0 H1 GLY A 1 4.844 9.992 2.402 1.00 1.23 H new ATOM 0 H2 GLY A 1 4.231 8.656 1.551 1.00 1.23 H new ATOM 0 H3 GLY A 1 3.730 8.949 3.147 1.00 1.23 H new ATOM 0 HA2 GLY A 1 6.471 8.798 3.344 1.00 0.91 H new ATOM 0 HA3 GLY A 1 5.327 7.570 3.847 1.00 0.91 H new ATOM 10 N GLU A 2 5.296 6.397 1.378 1.00 0.88 N ATOM 11 CA GLU A 2 5.678 5.462 0.276 1.00 0.85 C ATOM 12 C GLU A 2 6.445 6.217 -0.820 1.00 0.70 C ATOM 13 O GLU A 2 7.582 5.933 -1.091 1.00 0.54 O ATOM 14 CB GLU A 2 4.410 4.830 -0.334 1.00 1.17 C ATOM 15 CG GLU A 2 3.135 5.488 0.233 1.00 1.35 C ATOM 16 CD GLU A 2 3.222 7.015 0.128 1.00 1.33 C ATOM 17 OE1 GLU A 2 3.437 7.507 -0.965 1.00 1.42 O ATOM 18 OE2 GLU A 2 3.100 7.665 1.156 1.00 1.30 O1- ATOM 0 H GLU A 2 4.328 6.313 1.690 1.00 0.88 H new ATOM 0 HA GLU A 2 6.317 4.680 0.687 1.00 0.85 H new ATOM 0 HB2 GLU A 2 4.430 4.942 -1.418 1.00 1.17 H new ATOM 0 HB3 GLU A 2 4.396 3.761 -0.124 1.00 1.17 H new ATOM 0 HG2 GLU A 2 2.262 5.130 -0.312 1.00 1.35 H new ATOM 0 HG3 GLU A 2 3.002 5.197 1.275 1.00 1.35 H new HETATM 25 N CGU A 3 5.822 7.170 -1.449 1.00 0.85 N HETATM 26 CA CGU A 3 6.493 7.953 -2.535 1.00 0.85 C HETATM 27 C CGU A 3 7.877 8.402 -2.061 1.00 0.58 C HETATM 28 O CGU A 3 8.851 8.339 -2.794 1.00 0.47 O HETATM 29 CB CGU A 3 5.616 9.173 -2.868 1.00 1.21 C HETATM 30 CG CGU A 3 5.964 9.772 -4.247 1.00 1.31 C HETATM 31 CD1 CGU A 3 6.887 10.990 -4.081 1.00 1.21 C HETATM 32 CD2 CGU A 3 6.654 8.731 -5.147 1.00 1.22 C HETATM 33 OE11 CGU A 3 6.472 12.074 -4.448 1.00 1.33 O HETATM 34 OE12 CGU A 3 7.995 10.818 -3.601 1.00 1.12 O HETATM 35 OE21 CGU A 3 7.876 8.739 -5.220 1.00 1.58 O HETATM 36 OE22 CGU A 3 5.947 7.941 -5.748 1.00 0.88 O HETATM 0 HN2 CGU A 3 4.886 6.792 -1.596 1.00 0.85 H new HETATM 0 HG CGU A 3 5.031 10.080 -4.719 1.00 1.31 H new HETATM 0 HB3 CGU A 3 4.566 8.880 -2.854 1.00 1.21 H new HETATM 0 HB2 CGU A 3 5.745 9.934 -2.098 1.00 1.21 H new HETATM 0 HA CGU A 3 6.617 7.339 -3.427 1.00 0.85 H new HETATM 42 N CGU A 4 7.975 8.844 -0.841 1.00 0.61 N HETATM 43 CA CGU A 4 9.287 9.271 -0.302 1.00 0.64 C HETATM 44 C CGU A 4 10.113 8.017 -0.003 1.00 0.44 C HETATM 45 O CGU A 4 11.277 7.929 -0.343 1.00 0.67 O HETATM 46 CB CGU A 4 9.085 10.072 0.989 1.00 0.92 C HETATM 47 CG CGU A 4 8.025 11.173 0.803 1.00 1.16 C HETATM 48 CD1 CGU A 4 8.002 11.689 -0.647 1.00 1.43 C HETATM 49 CD2 CGU A 4 6.636 10.625 1.182 1.00 1.45 C HETATM 50 OE11 CGU A 4 9.066 11.989 -1.167 1.00 1.57 O HETATM 51 OE12 CGU A 4 6.923 11.796 -1.209 1.00 1.63 O HETATM 52 OE21 CGU A 4 6.102 11.065 2.184 1.00 2.38 O HETATM 53 OE22 CGU A 4 6.131 9.765 0.476 1.00 1.10 O HETATM 0 HG CGU A 4 8.284 12.007 1.455 1.00 1.16 H new HETATM 0 HB3 CGU A 4 8.779 9.401 1.792 1.00 0.92 H new HETATM 0 HB2 CGU A 4 10.030 10.522 1.292 1.00 0.92 H new HETATM 0 HA CGU A 4 9.802 9.901 -1.028 1.00 0.64 H new ATOM 59 N LEU A 5 9.506 7.038 0.620 1.00 0.24 N ATOM 60 CA LEU A 5 10.237 5.777 0.939 1.00 0.45 C ATOM 61 C LEU A 5 10.536 5.017 -0.356 1.00 0.61 C ATOM 62 O LEU A 5 11.588 4.424 -0.501 1.00 0.88 O ATOM 63 CB LEU A 5 9.376 4.906 1.861 1.00 0.55 C ATOM 64 CG LEU A 5 9.321 5.531 3.258 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.162 4.917 4.047 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.631 5.253 4.001 1.00 0.74 C ATOM 0 H LEU A 5 8.532 7.060 0.922 1.00 0.24 H new ATOM 0 HA LEU A 5 11.174 6.017 1.441 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.369 4.813 1.454 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.791 3.900 1.918 1.00 0.55 H new ATOM 0 HG LEU A 5 9.175 6.607 3.162 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.123 5.362 5.041 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.224 5.110 3.526 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.312 3.841 4.136 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.588 5.699 4.994 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.776 4.177 4.093 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.463 5.685 3.445 1.00 0.74 H new ATOM 78 N ALA A 6 9.626 5.031 -1.300 1.00 0.51 N ATOM 79 CA ALA A 6 9.867 4.310 -2.589 1.00 0.72 C ATOM 80 C ALA A 6 11.223 4.734 -3.159 1.00 0.81 C ATOM 81 O ALA A 6 11.855 4.008 -3.899 1.00 1.10 O ATOM 82 CB ALA A 6 8.755 4.661 -3.585 1.00 0.65 C ATOM 0 H ALA A 6 8.728 5.510 -1.234 1.00 0.51 H new ATOM 0 HA ALA A 6 9.867 3.234 -2.414 1.00 0.72 H new ATOM 0 HB1 ALA A 6 8.929 4.137 -4.525 1.00 0.65 H new ATOM 0 HB2 ALA A 6 7.791 4.360 -3.175 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.753 5.736 -3.765 1.00 0.65 H new HETATM 88 N CGU A 7 11.679 5.902 -2.796 1.00 0.72 N HETATM 89 CA CGU A 7 13.006 6.385 -3.290 1.00 1.00 C HETATM 90 C CGU A 7 14.110 5.645 -2.532 1.00 1.01 C HETATM 91 O CGU A 7 15.293 5.847 -2.756 1.00 1.31 O HETATM 92 CB CGU A 7 13.127 7.894 -3.041 1.00 1.13 C HETATM 93 CG CGU A 7 11.847 8.594 -3.522 1.00 0.75 C HETATM 94 CD1 CGU A 7 11.836 10.067 -3.112 1.00 0.98 C HETATM 95 CD2 CGU A 7 11.724 8.533 -5.048 1.00 0.67 C HETATM 96 OE11 CGU A 7 12.862 10.567 -2.687 1.00 1.37 O HETATM 97 OE12 CGU A 7 10.781 10.670 -3.243 1.00 0.94 O HETATM 98 OE21 CGU A 7 10.650 8.857 -5.534 1.00 1.11 O HETATM 99 OE22 CGU A 7 12.688 8.176 -5.703 1.00 0.51 O HETATM 0 HG CGU A 7 11.012 8.070 -3.057 1.00 0.75 H new HETATM 0 HB3 CGU A 7 13.284 8.087 -1.980 1.00 1.13 H new HETATM 0 HB2 CGU A 7 13.993 8.293 -3.569 1.00 1.13 H new HETATM 0 HA CGU A 7 13.100 6.193 -4.359 1.00 1.00 H new ATOM 105 N LYS A 8 13.731 4.786 -1.630 1.00 0.76 N ATOM 106 CA LYS A 8 14.742 4.028 -0.856 1.00 0.77 C ATOM 107 C LYS A 8 14.177 2.684 -0.431 1.00 0.69 C ATOM 108 O LYS A 8 14.716 1.650 -0.768 1.00 0.64 O ATOM 109 CB LYS A 8 15.130 4.811 0.393 1.00 0.88 C ATOM 110 CG LYS A 8 16.281 4.078 1.077 1.00 0.86 C ATOM 111 CD LYS A 8 17.610 4.723 0.660 1.00 0.98 C ATOM 112 CE LYS A 8 17.922 4.407 -0.809 1.00 1.01 C ATOM 113 NZ LYS A 8 17.480 5.551 -1.669 1.00 1.41 N1+ ATOM 0 H LYS A 8 12.760 4.578 -1.397 1.00 0.76 H new ATOM 0 HA LYS A 8 15.617 3.875 -1.487 1.00 0.77 H new ATOM 0 HB2 LYS A 8 15.429 5.825 0.128 1.00 0.88 H new ATOM 0 HB3 LYS A 8 14.279 4.896 1.068 1.00 0.88 H new ATOM 0 HG2 LYS A 8 16.165 4.124 2.160 1.00 0.86 H new ATOM 0 HG3 LYS A 8 16.272 3.024 0.800 1.00 0.86 H new ATOM 0 HD2 LYS A 8 17.558 5.802 0.803 1.00 0.98 H new ATOM 0 HD3 LYS A 8 18.415 4.355 1.296 1.00 0.98 H new ATOM 0 HE2 LYS A 8 18.991 4.234 -0.936 1.00 1.01 H new ATOM 0 HE3 LYS A 8 17.413 3.492 -1.112 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 18.111 5.631 -2.492 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 16.506 5.385 -1.994 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 17.515 6.433 -1.119 1.00 1.41 H new ATOM 127 N ALA A 9 13.119 2.694 0.329 1.00 0.71 N ATOM 128 CA ALA A 9 12.540 1.413 0.810 1.00 0.66 C ATOM 129 C ALA A 9 13.634 0.679 1.595 1.00 0.62 C ATOM 130 O ALA A 9 14.347 -0.135 1.044 1.00 0.54 O ATOM 131 CB ALA A 9 12.086 0.570 -0.389 1.00 0.61 C ATOM 0 H ALA A 9 12.631 3.535 0.637 1.00 0.71 H new ATOM 0 HA ALA A 9 11.674 1.591 1.447 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.662 -0.369 -0.034 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.332 1.118 -0.954 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.941 0.361 -1.032 1.00 0.61 H new ATOM 137 N PRO A 10 13.786 1.001 2.867 1.00 0.69 N ATOM 138 CA PRO A 10 14.828 0.414 3.782 1.00 0.67 C ATOM 139 C PRO A 10 15.095 -1.098 3.597 1.00 0.56 C ATOM 140 O PRO A 10 15.824 -1.706 4.364 1.00 0.56 O ATOM 141 CB PRO A 10 14.300 0.707 5.198 1.00 0.78 C ATOM 142 CG PRO A 10 13.006 1.448 5.029 1.00 0.85 C ATOM 143 CD PRO A 10 12.972 1.976 3.597 1.00 0.81 C ATOM 0 HA PRO A 10 15.798 0.861 3.565 1.00 0.67 H new ATOM 0 HB2 PRO A 10 14.147 -0.218 5.753 1.00 0.78 H new ATOM 0 HB3 PRO A 10 15.017 1.303 5.763 1.00 0.78 H new ATOM 0 HG2 PRO A 10 12.158 0.789 5.216 1.00 0.85 H new ATOM 0 HG3 PRO A 10 12.936 2.268 5.743 1.00 0.85 H new ATOM 0 HD2 PRO A 10 11.955 2.024 3.209 1.00 0.81 H new ATOM 0 HD3 PRO A 10 13.387 2.981 3.528 1.00 0.81 H new HETATM 151 N CGU A 11 14.552 -1.693 2.579 1.00 0.49 N HETATM 152 CA CGU A 11 14.795 -3.123 2.300 1.00 0.41 C HETATM 153 C CGU A 11 16.014 -3.181 1.376 1.00 0.31 C HETATM 154 O CGU A 11 16.733 -4.163 1.332 1.00 0.25 O HETATM 155 CB CGU A 11 13.544 -3.709 1.625 1.00 0.44 C HETATM 156 CG CGU A 11 13.898 -4.922 0.748 1.00 0.55 C HETATM 157 CD1 CGU A 11 14.491 -6.062 1.595 1.00 0.61 C HETATM 158 CD2 CGU A 11 12.632 -5.454 0.051 1.00 0.52 C HETATM 159 OE11 CGU A 11 14.843 -7.077 1.006 1.00 0.79 O HETATM 160 OE12 CGU A 11 14.577 -5.914 2.805 1.00 0.57 O HETATM 161 OE21 CGU A 11 11.612 -4.787 0.109 1.00 0.60 O HETATM 162 OE22 CGU A 11 12.708 -6.527 -0.535 1.00 0.49 O HETATM 0 HG CGU A 11 14.633 -4.594 0.012 1.00 0.55 H new HETATM 0 HB3 CGU A 11 12.823 -4.006 2.386 1.00 0.44 H new HETATM 0 HB2 CGU A 11 13.065 -2.943 1.014 1.00 0.44 H new HETATM 0 HA CGU A 11 14.987 -3.703 3.202 1.00 0.41 H new ATOM 168 N PHE A 12 16.277 -2.101 0.670 1.00 0.36 N ATOM 169 CA PHE A 12 17.474 -2.058 -0.213 1.00 0.35 C ATOM 170 C PHE A 12 18.703 -2.121 0.695 1.00 0.35 C ATOM 171 O PHE A 12 19.675 -2.796 0.418 1.00 0.33 O ATOM 172 CB PHE A 12 17.478 -0.739 -1.003 1.00 0.47 C ATOM 173 CG PHE A 12 18.070 0.349 -0.138 1.00 0.57 C ATOM 174 CD1 PHE A 12 19.335 0.871 -0.430 1.00 0.63 C ATOM 175 CD2 PHE A 12 17.365 0.807 0.979 1.00 0.66 C ATOM 176 CE1 PHE A 12 19.891 1.853 0.396 1.00 0.75 C ATOM 177 CE2 PHE A 12 17.920 1.788 1.802 1.00 0.77 C ATOM 178 CZ PHE A 12 19.181 2.309 1.513 1.00 0.80 C ATOM 0 H PHE A 12 15.710 -1.253 0.673 1.00 0.36 H new ATOM 0 HA PHE A 12 17.472 -2.887 -0.921 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.059 -0.850 -1.919 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.463 -0.474 -1.299 1.00 0.47 H new ATOM 0 HD1 PHE A 12 19.881 0.516 -1.292 1.00 0.63 H new ATOM 0 HD2 PHE A 12 16.390 0.401 1.205 1.00 0.66 H new ATOM 0 HE1 PHE A 12 20.867 2.259 0.173 1.00 0.75 H new ATOM 0 HE2 PHE A 12 17.373 2.144 2.663 1.00 0.77 H new ATOM 0 HZ PHE A 12 19.611 3.066 2.152 1.00 0.80 H new ATOM 188 N ALA A 13 18.634 -1.420 1.801 1.00 0.44 N ATOM 189 CA ALA A 13 19.754 -1.412 2.774 1.00 0.47 C ATOM 190 C ALA A 13 20.114 -2.858 3.091 1.00 0.33 C ATOM 191 O ALA A 13 21.260 -3.247 3.055 1.00 0.34 O ATOM 192 CB ALA A 13 19.305 -0.696 4.052 1.00 0.61 C ATOM 0 H ALA A 13 17.834 -0.847 2.068 1.00 0.44 H new ATOM 0 HA ALA A 13 20.619 -0.893 2.362 1.00 0.47 H new ATOM 0 HB1 ALA A 13 20.124 -0.687 4.771 1.00 0.61 H new ATOM 0 HB2 ALA A 13 19.020 0.329 3.814 1.00 0.61 H new ATOM 0 HB3 ALA A 13 18.451 -1.220 4.482 1.00 0.61 H new ATOM 198 N ARG A 14 19.127 -3.662 3.388 1.00 0.27 N ATOM 199 CA ARG A 14 19.397 -5.087 3.694 1.00 0.21 C ATOM 200 C ARG A 14 19.739 -5.830 2.394 1.00 0.17 C ATOM 201 O ARG A 14 20.601 -6.707 2.375 1.00 0.25 O ATOM 202 CB ARG A 14 18.169 -5.715 4.372 1.00 0.34 C ATOM 203 CG ARG A 14 17.729 -4.813 5.519 1.00 0.45 C ATOM 204 CD ARG A 14 16.548 -5.454 6.252 1.00 0.58 C ATOM 205 NE ARG A 14 15.281 -4.759 5.869 1.00 0.63 N ATOM 206 CZ ARG A 14 14.801 -3.824 6.628 1.00 0.75 C ATOM 207 NH1 ARG A 14 14.158 -4.137 7.705 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 14.958 -2.582 6.306 1.00 0.90 N ATOM 0 H ARG A 14 18.146 -3.387 3.430 1.00 0.27 H new ATOM 0 HA ARG A 14 20.243 -5.164 4.377 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.359 -5.833 3.652 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.411 -6.710 4.745 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.557 -4.656 6.210 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.444 -3.833 5.136 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.483 -6.513 6.002 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.698 -5.390 7.330 1.00 0.58 H new ATOM 0 HE ARG A 14 14.795 -5.020 5.011 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.030 -5.117 7.956 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.779 -3.404 8.304 1.00 0.78 H new ATOM 0 HH21 ARG A 14 15.460 -2.336 5.453 1.00 0.90 H new ATOM 0 HH22 ARG A 14 14.579 -1.848 6.905 1.00 0.90 H new HETATM 222 N CGU A 15 19.088 -5.476 1.297 1.00 0.16 N HETATM 223 CA CGU A 15 19.384 -6.167 0.005 1.00 0.28 C HETATM 224 C CGU A 15 20.848 -5.994 -0.348 1.00 0.37 C HETATM 225 O CGU A 15 21.427 -6.835 -0.999 1.00 0.49 O HETATM 226 CB CGU A 15 18.495 -5.634 -1.119 1.00 0.31 C HETATM 227 CG CGU A 15 17.094 -6.237 -0.958 1.00 0.30 C HETATM 228 CD1 CGU A 15 16.087 -5.539 -1.879 1.00 0.33 C HETATM 229 CD2 CGU A 15 17.112 -7.734 -1.316 1.00 0.48 C HETATM 230 OE11 CGU A 15 14.973 -6.037 -1.978 1.00 0.42 O HETATM 231 OE12 CGU A 15 16.433 -4.525 -2.458 1.00 0.39 O HETATM 232 OE21 CGU A 15 18.102 -8.193 -1.856 1.00 0.60 O HETATM 233 OE22 CGU A 15 16.118 -8.396 -1.050 1.00 0.60 O HETATM 0 HG CGU A 15 16.797 -6.100 0.082 1.00 0.30 H new HETATM 0 HB3 CGU A 15 18.446 -4.546 -1.080 1.00 0.31 H new HETATM 0 HB2 CGU A 15 18.912 -5.899 -2.090 1.00 0.31 H new HETATM 0 HA CGU A 15 19.170 -7.229 0.124 1.00 0.28 H new ATOM 239 N LEU A 16 21.473 -4.949 0.110 1.00 0.35 N ATOM 240 CA LEU A 16 22.928 -4.818 -0.160 1.00 0.48 C ATOM 241 C LEU A 16 23.658 -5.172 1.122 1.00 0.45 C ATOM 242 O LEU A 16 24.781 -5.617 1.103 1.00 0.55 O ATOM 243 CB LEU A 16 23.324 -3.423 -0.617 1.00 0.57 C ATOM 244 CG LEU A 16 22.945 -2.376 0.437 1.00 0.54 C ATOM 245 CD1 LEU A 16 24.114 -2.161 1.401 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.619 -1.053 -0.259 1.00 0.68 C ATOM 0 H LEU A 16 21.050 -4.194 0.649 1.00 0.35 H new ATOM 0 HA LEU A 16 23.195 -5.488 -0.977 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.398 -3.387 -0.802 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.830 -3.191 -1.561 1.00 0.57 H new ATOM 0 HG LEU A 16 22.077 -2.727 0.995 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.838 -1.416 2.147 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.353 -3.101 1.898 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.985 -1.813 0.845 1.00 0.64 H new ATOM 0 HD21 LEU A 16 22.349 -0.306 0.487 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.491 -0.710 -0.816 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.784 -1.199 -0.945 1.00 0.68 H new ATOM 258 N ALA A 17 23.009 -5.006 2.243 1.00 0.34 N ATOM 259 CA ALA A 17 23.657 -5.372 3.531 1.00 0.36 C ATOM 260 C ALA A 17 24.278 -6.750 3.346 1.00 0.42 C ATOM 261 O ALA A 17 25.396 -6.997 3.750 1.00 0.50 O ATOM 262 CB ALA A 17 22.616 -5.419 4.653 1.00 0.34 C ATOM 0 H ALA A 17 22.062 -4.634 2.321 1.00 0.34 H new ATOM 0 HA ALA A 17 24.413 -4.635 3.803 1.00 0.36 H new ATOM 0 HB1 ALA A 17 23.103 -5.688 5.590 1.00 0.34 H new ATOM 0 HB2 ALA A 17 22.147 -4.440 4.756 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.856 -6.162 4.413 1.00 0.34 H new ATOM 268 N ASN A 18 23.571 -7.648 2.701 1.00 0.44 N ATOM 269 CA ASN A 18 24.167 -9.002 2.465 1.00 0.59 C ATOM 270 C ASN A 18 25.294 -8.901 1.411 1.00 0.69 C ATOM 271 O ASN A 18 26.078 -9.814 1.248 1.00 0.82 O ATOM 272 CB ASN A 18 23.092 -9.986 1.986 1.00 0.63 C ATOM 273 CG ASN A 18 22.257 -9.369 0.870 1.00 0.59 C ATOM 274 OD1 ASN A 18 21.337 -9.983 0.376 1.00 0.68 O ATOM 275 ND2 ASN A 18 22.536 -8.181 0.444 1.00 0.52 N ATOM 0 H ASN A 18 22.629 -7.508 2.335 1.00 0.44 H new ATOM 0 HA ASN A 18 24.582 -9.370 3.403 1.00 0.59 H new ATOM 0 HB2 ASN A 18 23.563 -10.902 1.631 1.00 0.63 H new ATOM 0 HB3 ASN A 18 22.447 -10.262 2.820 1.00 0.63 H new ATOM 0 HD21 ASN A 18 21.983 -7.765 -0.305 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.310 -7.660 0.857 1.00 0.52 H new ATOM 282 N TYR A 19 25.391 -7.787 0.718 1.00 0.68 N ATOM 283 CA TYR A 19 26.472 -7.597 -0.304 1.00 0.82 C ATOM 284 C TYR A 19 26.389 -6.190 -0.911 1.00 0.82 C ATOM 285 O TYR A 19 27.333 -5.430 -0.855 1.00 0.89 O ATOM 286 CB TYR A 19 26.356 -8.657 -1.414 1.00 0.95 C ATOM 287 CG TYR A 19 25.213 -8.314 -2.342 1.00 0.90 C ATOM 288 CD1 TYR A 19 23.914 -8.716 -2.028 1.00 1.00 C ATOM 289 CD2 TYR A 19 25.454 -7.572 -3.506 1.00 0.79 C ATOM 290 CE1 TYR A 19 22.852 -8.379 -2.873 1.00 1.00 C ATOM 291 CE2 TYR A 19 24.391 -7.237 -4.354 1.00 0.78 C ATOM 292 CZ TYR A 19 23.091 -7.641 -4.035 1.00 0.88 C ATOM 293 OH TYR A 19 22.044 -7.307 -4.866 1.00 0.91 O ATOM 0 H TYR A 19 24.759 -6.993 0.820 1.00 0.68 H new ATOM 0 HA TYR A 19 27.437 -7.712 0.190 1.00 0.82 H new ATOM 0 HB2 TYR A 19 27.288 -8.709 -1.976 1.00 0.95 H new ATOM 0 HB3 TYR A 19 26.194 -9.641 -0.973 1.00 0.95 H new ATOM 0 HD1 TYR A 19 23.729 -9.288 -1.131 1.00 1.00 H new ATOM 0 HD2 TYR A 19 26.459 -7.259 -3.749 1.00 0.79 H new ATOM 0 HE1 TYR A 19 21.847 -8.689 -2.627 1.00 1.00 H new ATOM 0 HE2 TYR A 19 24.575 -6.667 -5.253 1.00 0.78 H new ATOM 0 HH TYR A 19 22.383 -6.793 -5.628 1.00 0.91 H new HETATM 302 N NH2 A 20 25.299 -5.812 -1.496 1.00 0.78 N TER 305 NH2 A 20