REMARK Name = BDB052446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 6 -0.691 1.067 1.173 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 6 0.333 1.194 0.127 0.00 0.00 -0.302 N ATOM 3 H HIS A 6 -0.030 1.290 -0.815 0.00 0.00 +0.150 HD ATOM 4 C VAL A 5 1.566 0.604 0.276 0.00 0.00 +0.234 C ATOM 5 O VAL A 5 1.956 0.143 1.352 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA VAL A 5 2.463 0.579 -0.984 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N VAL A 5 3.825 0.355 -0.488 0.00 0.00 -0.302 N ATOM 8 H VAL A 5 3.898 -0.102 0.419 0.00 0.00 +0.150 HD ATOM 9 C GLU A 4 4.947 0.698 -1.197 0.00 0.00 +0.234 C ATOM 10 O GLU A 4 4.906 1.252 -2.297 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA GLU A 4 6.281 0.355 -0.508 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N GLU A 4 7.347 0.483 -1.495 0.00 0.00 -0.302 N ATOM 13 H GLU A 4 7.117 0.990 -2.347 0.00 0.00 +0.150 HD ATOM 14 C ALA A 3 8.534 -0.200 -1.387 0.00 0.00 +0.234 C ATOM 15 O ALA A 3 8.809 -0.898 -0.411 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ALA A 3 9.480 -0.064 -2.598 0.00 0.00 +0.156 C ATOM 17 CB ALA A 3 8.916 -0.809 -3.799 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 18 N ALA A 3 10.770 -0.630 -2.216 0.00 0.00 -0.303 N ATOM 19 H ALA A 3 10.723 -1.530 -1.749 0.00 0.00 +0.149 HD ATOM 20 C ARG A 2 11.851 0.171 -1.924 0.00 0.00 +0.234 C ATOM 21 O ARG A 2 11.877 1.381 -2.151 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 CA ARG A 2 13.022 -0.560 -1.235 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 N ARG A 2 14.235 0.180 -1.569 0.00 0.00 -0.303 N ATOM 24 H ARG A 2 14.186 1.177 -1.389 0.00 0.00 +0.149 HD ATOM 25 C ALA A 1 14.996 -0.199 -2.658 0.00 0.00 +0.230 C ATOM 26 O ALA A 1 14.831 -1.261 -3.255 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA ALA A 1 16.090 0.816 -3.053 0.00 0.00 +0.135 C ATOM 28 CB ALA A 1 15.477 2.008 -3.776 0.00 0.00 +0.033 C BRANCH 27 29 ATOM 29 N ALA A 1 17.086 0.165 -3.928 0.00 0.00 -0.320 NA ATOM 30 H1 ALA A 1 17.445 -0.654 -3.431 0.00 0.00 +0.119 HD ATOM 31 H2 ALA A 1 16.575 -0.248 -4.714 0.00 0.00 +0.119 HD ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 CB ARG A 2 12.771 -0.586 0.278 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 CG ARG A 2 13.559 -1.665 1.028 0.00 0.00 +0.026 C BRANCH 33 34 ATOM 34 CD ARG A 2 15.075 -1.479 0.986 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 NE ARG A 2 15.707 -2.451 1.873 0.00 0.00 -0.253 NA ATOM 36 CZ ARG A 2 15.981 -2.136 3.079 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 NH1 ARG A 2 15.746 -0.993 3.760 0.00 0.00 -0.370 N ATOM 38 HH11 ARG A 2 15.523 -1.176 4.732 0.00 0.00 +0.159 HD ATOM 39 HH12 ARG A 2 15.039 -0.405 3.339 0.00 0.00 +0.159 HD ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 NH2 ARG A 2 16.603 -3.029 3.880 0.00 0.00 -0.370 N ATOM 41 HH21 ARG A 2 16.903 -3.824 3.322 0.00 0.00 +0.159 HD ATOM 42 HH22 ARG A 2 17.397 -2.623 4.360 0.00 0.00 +0.159 HD ENDBRANCH 36 40 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 43 ATOM 43 CB GLU A 4 6.526 1.210 0.739 0.00 0.00 +0.043 C BRANCH 43 44 ATOM 44 CG GLU A 4 6.647 2.707 0.441 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 CD GLU A 4 6.849 3.497 1.704 0.00 0.00 +0.305 C ATOM 46 OE1 GLU A 4 6.707 3.109 2.851 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 OE2 GLU A 4 7.199 4.772 1.449 0.00 0.00 -0.481 OA ATOM 48 HE2 GLU A 4 7.296 5.177 2.336 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 11 43 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 49 ATOM 49 CB VAL A 5 2.083 -0.489 -2.037 0.00 0.00 +0.012 C ATOM 50 CG2 VAL A 5 1.798 -1.863 -1.424 0.00 0.00 +0.009 C ATOM 51 CG1 VAL A 5 0.923 -0.056 -2.935 0.00 0.00 +0.009 C ENDBRANCH 6 49 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 54 ATOM 52 N LEU A 7 -2.530 -0.499 1.683 0.00 0.00 -0.302 N ATOM 53 H LEU A 7 -2.669 0.089 2.500 0.00 0.00 +0.150 HD ATOM 54 C HIS A 6 -1.693 -0.011 0.704 0.00 0.00 +0.234 C ATOM 55 O HIS A 6 -1.745 -0.389 -0.467 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 CA LEU A 7 -3.675 -1.343 1.323 0.00 0.00 +0.159 C BRANCH 56 57 ATOM 57 C LEU A 7 -4.815 -0.386 0.906 0.00 0.00 +0.234 C ATOM 58 N ARG A 8 -5.767 -0.929 0.070 0.00 0.00 -0.302 N ATOM 59 H ARG A 8 -5.843 -1.938 0.051 0.00 0.00 +0.150 HD ATOM 60 O LEU A 7 -4.874 0.778 1.306 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 CA ARG A 8 -7.004 -0.195 -0.199 0.00 0.00 +0.159 C BRANCH 61 62 ATOM 62 C ARG A 8 -7.989 -0.518 0.950 0.00 0.00 +0.234 C ATOM 63 N LYS A 9 -8.967 0.431 1.155 0.00 0.00 -0.302 N ATOM 64 H LYS A 9 -9.043 1.196 0.499 0.00 0.00 +0.150 HD ATOM 65 O ARG A 8 -7.923 -1.556 1.607 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 CA LYS A 9 -10.052 0.202 2.100 0.00 0.00 +0.159 C BRANCH 66 67 ATOM 67 C LYS A 9 -11.049 -0.851 1.558 0.00 0.00 +0.234 C ATOM 68 N UNK A 10 -11.956 -1.309 2.483 0.00 0.00 -0.301 N ATOM 69 H UNK A 10 -12.017 -0.885 3.404 0.00 0.00 +0.150 HD ATOM 70 O LYS A 9 -11.084 -1.216 0.382 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C UNK A 10 -13.006 -2.271 2.148 0.00 0.00 +0.184 C BRANCH 71 72 ATOM 72 C UNK A 10 -14.116 -1.545 1.368 0.00 0.00 +0.233 C ATOM 73 O UNK A 10 -15.133 -1.091 1.887 0.00 0.00 -0.274 OA ATOM 74 N UNK A 10 -13.860 -1.356 0.036 0.00 0.00 -0.328 N ATOM 75 H UNK A 10 -14.487 -0.744 -0.468 0.00 0.00 +0.145 HD ATOM 76 H UNK A 10 -12.885 -1.371 -0.270 0.00 0.00 +0.145 HD ENDBRANCH 71 72 BRANCH 71 77 ATOM 77 C UNK A 10 -13.591 -2.879 3.429 0.00 0.00 +0.187 C BRANCH 77 78 ATOM 78 O UNK A 10 -13.953 -1.851 4.362 0.00 0.00 -0.393 OA ATOM 79 H UNK A 10 -14.698 -1.367 3.947 0.00 0.00 +0.209 HD ENDBRANCH 77 78 ENDBRANCH 71 77 ENDBRANCH 68 71 ENDBRANCH 66 67 BRANCH 66 80 ATOM 80 CB LYS A 9 -10.753 1.520 2.489 0.00 0.00 +0.032 C BRANCH 80 81 ATOM 81 CG LYS A 9 -11.859 2.041 1.551 0.00 0.00 +0.003 C BRANCH 81 82 ATOM 82 CD LYS A 9 -11.403 2.334 0.121 0.00 0.00 +0.015 C BRANCH 82 83 ATOM 83 CE LYS A 9 -12.557 2.815 -0.757 0.00 0.00 +0.077 C BRANCH 83 84 ATOM 84 NZ LYS A 9 -12.087 3.086 -2.112 0.00 0.00 -0.330 NA ATOM 85 HZ1 LYS A 9 -12.890 3.145 -2.734 0.00 0.00 +0.118 HD ATOM 86 HZ2 LYS A 9 -11.505 2.309 -2.451 0.00 0.00 +0.118 HD ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 66 80 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 87 ATOM 87 CB ARG A 8 -7.567 -0.603 -1.570 0.00 0.00 +0.033 C BRANCH 87 88 ATOM 88 CG ARG A 8 -8.632 0.369 -2.081 0.00 0.00 +0.026 C BRANCH 88 89 ATOM 89 CD ARG A 8 -9.057 0.089 -3.520 0.00 0.00 +0.145 C BRANCH 89 90 ATOM 90 NE ARG A 8 -9.968 1.159 -3.918 0.00 0.00 -0.253 NA ATOM 91 CZ ARG A 8 -10.478 1.123 -5.089 0.00 0.00 +0.188 C BRANCH 91 92 ATOM 92 NH2 ARG A 8 -11.294 2.118 -5.499 0.00 0.00 -0.370 N ATOM 93 HH21 ARG A 8 -11.486 2.760 -4.734 0.00 0.00 +0.159 HD ATOM 94 HH22 ARG A 8 -12.152 1.776 -5.912 0.00 0.00 +0.159 HD ENDBRANCH 91 92 BRANCH 91 95 ATOM 95 NH1 ARG A 8 -10.338 0.206 -6.071 0.00 0.00 -0.370 N ATOM 96 HH11 ARG A 8 -10.319 0.631 -6.991 0.00 0.00 +0.159 HD ATOM 97 HH12 ARG A 8 -9.553 -0.420 -5.949 0.00 0.00 +0.159 HD ENDBRANCH 91 95 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 61 87 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 98 ATOM 98 CB LEU A 7 -4.072 -2.199 2.536 0.00 0.00 +0.034 C BRANCH 98 100 ATOM 99 CD1 LEU A 7 -5.306 -4.141 3.543 0.00 0.00 +0.007 C ATOM 100 CG LEU A 7 -4.877 -3.478 2.230 0.00 0.00 -0.015 C ATOM 101 CD2 LEU A 7 -4.088 -4.479 1.385 0.00 0.00 +0.007 C ENDBRANCH 98 100 ENDBRANCH 56 98 ENDBRANCH 52 56 ENDBRANCH 1 54 BRANCH 1 102 ATOM 102 CB HIS A 6 -1.394 2.415 1.404 0.00 0.00 +0.086 C BRANCH 102 103 ATOM 103 CG HIS A 6 -1.777 2.625 2.831 0.00 0.00 +0.038 A ATOM 104 ND1 HIS A 6 -0.864 2.882 3.826 0.00 0.00 -0.348 N ATOM 105 HD1 HIS A 6 0.141 2.957 3.725 0.00 0.00 +0.166 HD ATOM 106 CE1 HIS A 6 -1.555 3.010 4.997 0.00 0.00 +0.196 A ATOM 107 NE2 HIS A 6 -2.845 2.858 4.811 0.00 0.00 -0.244 NA ATOM 108 CD2 HIS A 6 -3.001 2.649 3.467 0.00 0.00 +0.133 A ENDBRANCH 102 103 ENDBRANCH 1 102 TORSDOF 48