REMARK Name = BDB052451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C VAL A 6 2.290 0.262 -1.122 0.00 0.00 +0.234 C ATOM 2 N HIS A 7 1.605 -0.865 -1.533 0.00 0.00 -0.302 N ATOM 3 H HIS A 7 0.905 -0.758 -2.267 0.00 0.00 +0.150 HD ATOM 4 O VAL A 6 2.342 0.568 0.078 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 CA HIS A 7 1.482 -1.992 -0.601 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 C HIS A 7 2.857 -2.700 -0.637 0.00 0.00 +0.234 C ATOM 7 N LEU A 8 3.409 -2.922 0.613 0.00 0.00 -0.302 N ATOM 8 H LEU A 8 2.789 -2.736 1.405 0.00 0.00 +0.150 HD ATOM 9 O HIS A 7 3.407 -2.994 -1.697 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 CA LEU A 8 4.816 -2.599 0.891 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LEU A 8 4.876 -1.047 0.843 0.00 0.00 +0.234 C ATOM 12 N ARG A 9 4.388 -0.305 1.887 0.00 0.00 -0.302 N ATOM 13 H ARG A 9 4.202 0.650 1.590 0.00 0.00 +0.150 HD ATOM 14 O LEU A 8 5.248 -0.431 -0.159 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA ARG A 9 3.946 -0.690 3.227 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C ARG A 9 2.441 -1.081 3.250 0.00 0.00 +0.234 C ATOM 17 N LYS A 10 1.549 -0.206 3.800 0.00 0.00 -0.302 N ATOM 18 H LYS A 10 1.859 0.739 4.038 0.00 0.00 +0.150 HD ATOM 19 O ARG A 9 2.103 -2.182 2.811 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 CA LYS A 10 0.141 -0.477 4.158 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LYS A 10 -0.300 0.843 4.855 0.00 0.00 +0.234 C ATOM 22 N UNK A 11 -1.536 1.109 5.340 0.00 0.00 -0.301 N ATOM 23 H UNK A 11 -1.519 2.008 5.815 0.00 0.00 +0.150 HD ATOM 24 O LYS A 10 0.500 1.791 4.921 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C UNK A 11 -2.777 0.352 5.526 0.00 0.00 +0.184 C BRANCH 25 26 ATOM 26 C UNK A 11 -2.724 -0.518 6.802 0.00 0.00 +0.233 C ATOM 27 O UNK A 11 -1.936 -0.308 7.718 0.00 0.00 -0.274 OA ATOM 28 N UNK A 11 -3.662 -1.500 6.921 0.00 0.00 -0.328 N ATOM 29 H UNK A 11 -4.500 -1.479 6.342 0.00 0.00 +0.145 HD ATOM 30 H UNK A 11 -3.705 -1.982 7.808 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C UNK A 11 -3.285 -0.376 4.283 0.00 0.00 +0.187 C BRANCH 31 32 ATOM 32 O UNK A 11 -4.714 -0.404 4.288 0.00 0.00 -0.393 OA ATOM 33 H UNK A 11 -5.030 0.318 3.708 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 34 ATOM 34 CB LYS A 10 0.013 -1.737 5.035 0.00 0.00 +0.032 C BRANCH 34 35 ATOM 35 CG LYS A 10 -0.538 -2.947 4.261 0.00 0.00 +0.003 C BRANCH 35 36 ATOM 36 CD LYS A 10 -0.765 -4.164 5.165 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 CE LYS A 10 -1.633 -5.245 4.509 0.00 0.00 +0.077 C BRANCH 37 38 ATOM 38 NZ LYS A 10 -1.039 -5.780 3.295 0.00 0.00 -0.330 NA ATOM 39 HZ1 LYS A 10 -1.682 -6.452 2.873 0.00 0.00 +0.118 HD ATOM 40 HZ2 LYS A 10 -0.943 -5.041 2.603 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 20 34 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 41 ATOM 41 CB ARG A 9 4.379 0.366 4.258 0.00 0.00 +0.033 C BRANCH 41 42 ATOM 42 CG ARG A 9 5.679 -0.008 4.991 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 CD ARG A 9 5.479 -1.130 6.018 0.00 0.00 +0.145 C BRANCH 43 44 ATOM 44 NE ARG A 9 4.575 -0.647 7.055 0.00 0.00 -0.253 NA ATOM 45 CZ ARG A 9 3.937 -1.483 7.771 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 NH2 ARG A 9 3.056 -1.055 8.698 0.00 0.00 -0.370 N ATOM 47 HH21 ARG A 9 2.174 -1.555 8.661 0.00 0.00 +0.159 HD ATOM 48 HH22 ARG A 9 2.893 -0.054 8.593 0.00 0.00 +0.159 HD ENDBRANCH 45 46 BRANCH 45 49 ATOM 49 NH1 ARG A 9 3.977 -2.833 7.770 0.00 0.00 -0.370 N ATOM 50 HH11 ARG A 9 3.828 -3.238 8.688 0.00 0.00 +0.159 HD ATOM 51 HH12 ARG A 9 4.787 -3.234 7.308 0.00 0.00 +0.159 HD ENDBRANCH 45 49 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 15 41 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 52 ATOM 52 CB LEU A 8 5.811 -3.289 -0.056 0.00 0.00 +0.034 C BRANCH 52 53 ATOM 53 CG LEU A 8 7.262 -3.424 0.454 0.00 0.00 -0.015 C ATOM 54 CD2 LEU A 8 7.930 -2.080 0.735 0.00 0.00 +0.007 C ATOM 55 CD1 LEU A 8 7.367 -4.340 1.676 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 10 52 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 56 ATOM 56 CB HIS A 7 0.428 -3.024 -0.996 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 CG HIS A 7 -0.967 -2.523 -0.804 0.00 0.00 +0.038 A ATOM 58 ND1 HIS A 7 -1.823 -2.277 -1.844 0.00 0.00 -0.348 N ATOM 59 HD1 HIS A 7 -1.612 -2.351 -2.842 0.00 0.00 +0.166 HD ATOM 60 CE1 HIS A 7 -2.998 -1.826 -1.316 0.00 0.00 +0.196 A ATOM 61 NE2 HIS A 7 -2.919 -1.683 -0.007 0.00 0.00 -0.244 NA ATOM 62 CD2 HIS A 7 -1.669 -2.142 0.322 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 5 56 ENDBRANCH 2 5 BRANCH 1 63 ATOM 63 CA VAL A 6 2.873 1.199 -2.202 0.00 0.00 +0.161 C BRANCH 63 65 ATOM 64 C GLU A 5 3.398 -0.108 -4.442 0.00 0.00 +0.234 C ATOM 65 N VAL A 6 3.642 0.558 -3.286 0.00 0.00 -0.302 N ATOM 66 H VAL A 6 4.642 0.723 -3.208 0.00 0.00 +0.150 HD ATOM 67 O GLU A 5 4.365 -0.230 -5.207 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 CA GLU A 5 2.026 -0.701 -4.814 0.00 0.00 +0.159 C BRANCH 68 70 ATOM 69 C ALA A 4 -0.281 0.216 -4.642 0.00 0.00 +0.234 C ATOM 70 N GLU A 5 1.034 0.348 -5.049 0.00 0.00 -0.302 N ATOM 71 H GLU A 5 1.302 1.074 -5.696 0.00 0.00 +0.150 HD ATOM 72 O ALA A 4 -0.613 -0.751 -3.940 0.00 0.00 -0.274 OA BRANCH 69 73 ATOM 73 CA ALA A 4 -1.253 1.394 -4.963 0.00 0.00 +0.156 C ATOM 74 CB ALA A 4 -0.810 2.304 -6.097 0.00 0.00 +0.038 C BRANCH 73 76 ATOM 75 C ARG A 3 -2.407 1.776 -2.800 0.00 0.00 +0.234 C ATOM 76 N ALA A 4 -1.488 2.173 -3.749 0.00 0.00 -0.303 N ATOM 77 H ALA A 4 -0.993 3.057 -3.598 0.00 0.00 +0.149 HD ATOM 78 O ARG A 3 -3.159 0.824 -3.001 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA ARG A 3 -2.438 2.654 -1.519 0.00 0.00 +0.159 C BRANCH 79 81 ATOM 80 C ALA A 2 -2.811 4.951 -2.398 0.00 0.00 +0.234 C ATOM 81 N ARG A 3 -3.259 3.836 -1.726 0.00 0.00 -0.302 N ATOM 82 H ARG A 3 -4.264 3.668 -1.677 0.00 0.00 +0.150 HD ATOM 83 O ALA A 2 -1.709 4.974 -2.954 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 CA ALA A 2 -3.738 6.200 -2.327 0.00 0.00 +0.156 C ATOM 85 CB ALA A 2 -5.231 5.924 -2.264 0.00 0.00 +0.038 C BRANCH 84 87 ATOM 86 C SER A 1 -3.585 7.176 -4.701 0.00 0.00 +0.236 C ATOM 87 N ALA A 2 -3.417 7.201 -3.349 0.00 0.00 -0.303 N ATOM 88 H ALA A 2 -3.204 8.141 -3.022 0.00 0.00 +0.149 HD ATOM 89 O SER A 1 -3.550 8.261 -5.295 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 CA SER A 1 -3.908 5.871 -5.444 0.00 0.00 +0.184 C BRANCH 90 93 ATOM 91 C UNK A 0 -7.390 4.543 -6.096 0.00 0.00 +0.109 C ATOM 92 C UNK A 0 -5.924 4.498 -5.761 0.00 0.00 +0.211 C ATOM 93 N SER A 1 -5.359 5.739 -5.572 0.00 0.00 -0.302 N ATOM 94 H SER A 1 -5.829 6.530 -6.012 0.00 0.00 +0.150 HD ATOM 95 O UNK A 0 -5.297 3.447 -5.660 0.00 0.00 -0.276 OA ENDBRANCH 90 93 BRANCH 90 96 ATOM 96 CB SER A 1 -3.267 5.933 -6.840 0.00 0.00 +0.187 C BRANCH 96 97 ATOM 97 OG SER A 1 -3.894 6.926 -7.657 0.00 0.00 -0.393 OA ATOM 98 H SER A 1 -3.709 7.782 -7.214 0.00 0.00 +0.209 HD ENDBRANCH 96 97 ENDBRANCH 90 96 ENDBRANCH 86 90 ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 79 81 BRANCH 79 99 ATOM 99 CB ARG A 3 -2.874 1.838 -0.280 0.00 0.00 +0.033 C BRANCH 99 100 ATOM 100 CG ARG A 3 -3.908 2.464 0.676 0.00 0.00 +0.026 C BRANCH 100 101 ATOM 101 CD ARG A 3 -5.360 2.117 0.323 0.00 0.00 +0.145 C BRANCH 101 102 ATOM 102 NE ARG A 3 -5.743 2.638 -0.983 0.00 0.00 -0.253 NA ATOM 103 CZ ARG A 3 -5.985 1.835 -1.952 0.00 0.00 +0.188 C BRANCH 103 104 ATOM 104 NH2 ARG A 3 -5.923 0.492 -2.000 0.00 0.00 -0.370 N ATOM 105 HH21 ARG A 3 -6.613 0.031 -2.583 0.00 0.00 +0.159 HD ATOM 106 HH22 ARG A 3 -5.648 -0.044 -1.191 0.00 0.00 +0.159 HD ENDBRANCH 103 104 BRANCH 103 107 ATOM 107 NH1 ARG A 3 -6.396 2.325 -3.139 0.00 0.00 -0.370 N ATOM 108 HH11 ARG A 3 -5.893 1.925 -3.933 0.00 0.00 +0.159 HD ATOM 109 HH12 ARG A 3 -6.332 3.332 -3.163 0.00 0.00 +0.159 HD ENDBRANCH 103 107 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 79 99 ENDBRANCH 75 79 ENDBRANCH 73 76 ENDBRANCH 69 73 ENDBRANCH 68 70 BRANCH 68 110 ATOM 110 CB GLU A 5 2.130 -1.592 -6.067 0.00 0.00 +0.043 C BRANCH 110 111 ATOM 111 CG GLU A 5 2.804 -2.932 -5.761 0.00 0.00 +0.123 C BRANCH 111 112 ATOM 112 CD GLU A 5 3.338 -3.587 -7.012 0.00 0.00 +0.305 C ATOM 113 OE1 GLU A 5 3.905 -2.984 -7.913 0.00 0.00 -0.251 OA BRANCH 112 114 ATOM 114 OE2 GLU A 5 3.209 -4.933 -7.017 0.00 0.00 -0.481 OA ATOM 115 HE2 GLU A 5 2.823 -5.298 -6.200 0.00 0.00 +0.295 HD ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 68 110 ENDBRANCH 64 68 ENDBRANCH 63 65 BRANCH 63 116 ATOM 116 CB VAL A 6 1.895 2.307 -2.645 0.00 0.00 +0.012 C ATOM 117 CG2 VAL A 6 1.502 3.214 -1.466 0.00 0.00 +0.009 C ATOM 118 CG1 VAL A 6 2.469 3.192 -3.753 0.00 0.00 +0.009 C ENDBRANCH 63 116 ENDBRANCH 1 63 TORSDOF 52