REMARK Name = BDB052452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 6 -0.960 1.536 0.536 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C VAL A 5 1.472 1.827 0.964 0.00 0.00 +0.234 C ATOM 3 N HIS A 6 0.281 1.220 1.242 0.00 0.00 -0.302 N ATOM 4 H HIS A 6 0.262 0.348 1.769 0.00 0.00 +0.150 HD ATOM 5 O VAL A 5 1.551 2.788 0.197 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA VAL A 5 2.704 1.205 1.669 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C GLU A 4 4.253 0.982 -0.255 0.00 0.00 +0.234 C ATOM 8 N VAL A 5 3.850 1.654 0.879 0.00 0.00 -0.302 N ATOM 9 H VAL A 5 4.004 2.655 0.875 0.00 0.00 +0.150 HD ATOM 10 O GLU A 4 3.777 -0.099 -0.600 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA GLU A 4 5.292 1.755 -1.093 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C ALA A 3 7.310 0.341 -0.994 0.00 0.00 +0.234 C ATOM 13 N GLU A 4 6.250 0.852 -1.707 0.00 0.00 -0.302 N ATOM 14 H GLU A 4 6.003 0.422 -2.601 0.00 0.00 +0.150 HD ATOM 15 O ALA A 3 7.501 0.612 0.191 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA ALA A 3 8.214 -0.621 -1.787 0.00 0.00 +0.156 C ATOM 17 CB ALA A 3 7.553 -1.986 -1.885 0.00 0.00 +0.038 C BRANCH 16 19 ATOM 18 C ARG A 2 10.554 0.091 -1.417 0.00 0.00 +0.234 C ATOM 19 N ALA A 3 9.496 -0.729 -1.095 0.00 0.00 -0.303 N ATOM 20 H ALA A 3 9.456 -1.084 -0.149 0.00 0.00 +0.149 HD ATOM 21 O ARG A 2 10.541 0.836 -2.397 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 CA ARG A 2 11.776 -0.002 -0.484 0.00 0.00 +0.159 C BRANCH 22 24 ATOM 23 C ALA A 1 14.218 -0.234 -1.013 0.00 0.00 +0.234 C ATOM 24 N ARG A 2 12.948 0.176 -1.351 0.00 0.00 -0.302 N ATOM 25 H ARG A 2 12.807 0.786 -2.152 0.00 0.00 +0.150 HD ATOM 26 O ALA A 1 14.484 -0.843 0.023 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 CA ALA A 1 15.288 0.074 -2.086 0.00 0.00 +0.156 C ATOM 28 CB ALA A 1 15.144 -0.908 -3.237 0.00 0.00 +0.038 C BRANCH 27 31 ATOM 29 C UNK A 0 18.483 0.752 -0.184 0.00 0.00 +0.109 C ATOM 30 C UNK A 0 17.244 1.066 -0.978 0.00 0.00 +0.211 C ATOM 31 N ALA A 1 16.611 -0.046 -1.478 0.00 0.00 -0.304 N ATOM 32 H ALA A 1 16.775 -0.905 -0.978 0.00 0.00 +0.149 HD ATOM 33 O UNK A 0 16.852 2.214 -1.148 0.00 0.00 -0.276 OA ENDBRANCH 27 31 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 34 ATOM 34 CB ARG A 2 11.735 1.094 0.592 0.00 0.00 +0.033 C BRANCH 34 35 ATOM 35 CG ARG A 2 10.721 0.926 1.728 0.00 0.00 +0.026 C BRANCH 35 36 ATOM 36 CD ARG A 2 10.695 -0.425 2.442 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 NE ARG A 2 12.006 -1.049 2.422 0.00 0.00 -0.253 NA ATOM 38 CZ ARG A 2 12.925 -0.698 3.233 0.00 0.00 +0.188 C BRANCH 38 39 ATOM 39 NH2 ARG A 2 14.167 -1.205 3.082 0.00 0.00 -0.370 N ATOM 40 HH21 ARG A 2 14.860 -0.465 3.071 0.00 0.00 +0.159 HD ATOM 41 HH22 ARG A 2 14.201 -1.667 2.167 0.00 0.00 +0.159 HD ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 NH1 ARG A 2 12.898 0.191 4.252 0.00 0.00 -0.370 N ATOM 43 HH11 ARG A 2 13.486 -0.109 5.025 0.00 0.00 +0.159 HD ATOM 44 HH12 ARG A 2 11.964 0.409 4.575 0.00 0.00 +0.159 HD ENDBRANCH 38 42 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 22 34 ENDBRANCH 18 22 ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 45 ATOM 45 CB GLU A 4 4.610 2.669 -2.129 0.00 0.00 +0.043 C BRANCH 45 46 ATOM 46 CG GLU A 4 3.451 2.063 -2.932 0.00 0.00 +0.123 C BRANCH 46 47 ATOM 47 CD GLU A 4 3.840 0.929 -3.849 0.00 0.00 +0.305 C ATOM 48 OE1 GLU A 4 4.936 0.412 -3.962 0.00 0.00 -0.251 OA BRANCH 47 49 ATOM 49 OE2 GLU A 4 2.792 0.509 -4.577 0.00 0.00 -0.481 OA ATOM 50 HE2 GLU A 4 3.132 -0.209 -5.151 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 11 45 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 51 ATOM 51 CB VAL A 5 2.848 1.647 3.143 0.00 0.00 +0.012 C ATOM 52 CG2 VAL A 5 4.152 1.100 3.751 0.00 0.00 +0.009 C ATOM 53 CG1 VAL A 5 1.674 1.190 4.021 0.00 0.00 +0.009 C ENDBRANCH 6 51 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 54 ATOM 54 C HIS A 6 -2.131 1.020 1.393 0.00 0.00 +0.234 C ATOM 55 N LEU A 7 -3.388 1.348 0.941 0.00 0.00 -0.302 N ATOM 56 H LEU A 7 -3.508 1.717 0.002 0.00 0.00 +0.150 HD ATOM 57 O HIS A 6 -1.949 0.375 2.424 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 CA LEU A 7 -4.588 0.785 1.545 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C LEU A 7 -5.574 0.446 0.417 0.00 0.00 +0.234 C ATOM 60 N ARG A 8 -6.637 -0.329 0.810 0.00 0.00 -0.302 N ATOM 61 H ARG A 8 -6.833 -0.461 1.798 0.00 0.00 +0.150 HD ATOM 62 O LEU A 7 -5.382 0.825 -0.738 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 CA ARG A 8 -7.683 -0.759 -0.111 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 C ARG A 8 -9.037 -0.421 0.545 0.00 0.00 +0.234 C ATOM 65 N LYS A 9 -10.113 -0.409 -0.324 0.00 0.00 -0.302 N ATOM 66 H LYS A 9 -9.967 -0.842 -1.241 0.00 0.00 +0.150 HD ATOM 67 O ARG A 8 -9.155 -0.252 1.760 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 CA LYS A 9 -11.466 -0.514 0.214 0.00 0.00 +0.159 C BRANCH 68 69 ATOM 69 C LYS A 9 -11.721 -2.021 0.421 0.00 0.00 +0.234 C ATOM 70 N UNK A 10 -12.282 -2.367 1.621 0.00 0.00 -0.301 N ATOM 71 H UNK A 10 -12.439 -1.662 2.337 0.00 0.00 +0.150 HD ATOM 72 O LYS A 9 -11.430 -2.865 -0.429 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C UNK A 10 -12.469 -3.760 2.037 0.00 0.00 +0.184 C BRANCH 73 74 ATOM 74 C UNK A 10 -13.307 -3.765 3.326 0.00 0.00 +0.233 C ATOM 75 O UNK A 10 -13.658 -2.733 3.893 0.00 0.00 -0.274 OA ATOM 76 N UNK A 10 -13.684 -4.989 3.808 0.00 0.00 -0.328 N ATOM 77 H UNK A 10 -14.285 -5.014 4.626 0.00 0.00 +0.145 HD ATOM 78 H UNK A 10 -13.518 -5.851 3.314 0.00 0.00 +0.145 HD ENDBRANCH 73 74 BRANCH 73 79 ATOM 79 C UNK A 10 -11.123 -4.475 2.239 0.00 0.00 +0.187 C BRANCH 79 80 ATOM 80 O UNK A 10 -10.662 -5.051 1.009 0.00 0.00 -0.393 OA ATOM 81 H UNK A 10 -10.748 -4.356 0.316 0.00 0.00 +0.209 HD ENDBRANCH 79 80 ENDBRANCH 73 79 ENDBRANCH 70 73 ENDBRANCH 68 69 BRANCH 68 82 ATOM 82 CB LYS A 9 -12.495 0.048 -0.773 0.00 0.00 +0.032 C BRANCH 82 83 ATOM 83 CG LYS A 9 -12.403 1.574 -0.880 0.00 0.00 +0.003 C BRANCH 83 84 ATOM 84 CD LYS A 9 -13.413 2.209 -1.843 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 9 -13.167 1.890 -3.321 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 9 -13.917 0.730 -3.787 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 9 -14.906 0.980 -3.863 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 9 -13.882 -0.023 -3.108 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 68 82 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 89 ATOM 89 CB ARG A 8 -7.601 -2.279 -0.334 0.00 0.00 +0.033 C BRANCH 89 90 ATOM 90 CG ARG A 8 -6.616 -2.686 -1.434 0.00 0.00 +0.026 C BRANCH 90 91 ATOM 91 CD ARG A 8 -7.268 -2.842 -2.807 0.00 0.00 +0.145 C BRANCH 91 92 ATOM 92 NE ARG A 8 -7.575 -1.540 -3.386 0.00 0.00 -0.253 NA ATOM 93 CZ ARG A 8 -8.767 -1.101 -3.484 0.00 0.00 +0.188 C BRANCH 93 94 ATOM 94 NH2 ARG A 8 -8.983 0.107 -4.045 0.00 0.00 -0.370 N ATOM 95 HH21 ARG A 8 -8.089 0.571 -4.217 0.00 0.00 +0.159 HD ATOM 96 HH22 ARG A 8 -9.613 0.698 -3.509 0.00 0.00 +0.159 HD ENDBRANCH 93 94 BRANCH 93 97 ATOM 97 NH1 ARG A 8 -9.945 -1.623 -3.070 0.00 0.00 -0.370 N ATOM 98 HH11 ARG A 8 -9.927 -2.621 -2.869 0.00 0.00 +0.159 HD ATOM 99 HH12 ARG A 8 -10.681 -1.428 -3.744 0.00 0.00 +0.159 HD ENDBRANCH 93 97 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 63 89 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 100 ATOM 100 CB LEU A 7 -5.191 1.688 2.632 0.00 0.00 +0.034 C BRANCH 100 101 ATOM 101 CG LEU A 7 -5.956 2.947 2.163 0.00 0.00 -0.015 C ATOM 102 CD2 LEU A 7 -5.071 3.961 1.436 0.00 0.00 +0.007 C ATOM 103 CD1 LEU A 7 -6.602 3.622 3.380 0.00 0.00 +0.007 C ENDBRANCH 100 101 ENDBRANCH 58 100 ENDBRANCH 55 58 ENDBRANCH 1 54 BRANCH 1 104 ATOM 104 CB HIS A 6 -0.949 0.963 -0.897 0.00 0.00 +0.086 C BRANCH 104 105 ATOM 105 CG HIS A 6 -0.637 -0.496 -0.948 0.00 0.00 +0.038 A ATOM 106 ND1 HIS A 6 0.597 -0.994 -1.291 0.00 0.00 -0.348 N ATOM 107 HD1 HIS A 6 1.425 -0.469 -1.550 0.00 0.00 +0.166 HD ATOM 108 CE1 HIS A 6 0.516 -2.361 -1.227 0.00 0.00 +0.196 A ATOM 109 NE2 HIS A 6 -0.675 -2.758 -0.841 0.00 0.00 -0.244 NA ATOM 110 CD2 HIS A 6 -1.401 -1.609 -0.676 0.00 0.00 +0.133 A ENDBRANCH 104 105 ENDBRANCH 1 104 TORSDOF 48