REMARK Name = BDB056852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 3 1.906 -5.831 -2.441 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C ASP A 3 2.572 -6.734 -1.383 0.00 0.00 +0.234 C ATOM 3 N LEU A 4 2.706 -6.206 -0.111 0.00 0.00 -0.302 N ATOM 4 H LEU A 4 2.318 -5.285 0.083 0.00 0.00 +0.150 HD ATOM 5 O ASP A 3 2.809 -7.926 -1.633 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA LEU A 4 2.975 -7.114 1.012 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LEU A 4 4.420 -7.027 1.547 0.00 0.00 +0.234 C ATOM 8 N ASN A 5 4.956 -5.759 1.713 0.00 0.00 -0.302 N ATOM 9 H ASN A 5 4.553 -4.960 1.223 0.00 0.00 +0.150 HD ATOM 10 O LEU A 4 5.003 -8.034 1.976 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA ASN A 5 6.202 -5.603 2.487 0.00 0.00 +0.168 C BRANCH 11 12 ATOM 12 C ASN A 5 7.110 -4.493 1.912 0.00 0.00 +0.234 C ATOM 13 N GLY A 6 6.775 -3.167 1.922 0.00 0.00 -0.305 N ATOM 14 H GLY A 6 7.534 -2.665 1.476 0.00 0.00 +0.149 HD ATOM 15 O ASN A 5 8.128 -4.787 1.271 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA GLY A 6 6.160 -2.359 2.966 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 C GLY A 6 7.131 -1.270 3.453 0.00 0.00 +0.231 C ATOM 18 N GLY A 7 6.661 -0.248 4.226 0.00 0.00 -0.305 N ATOM 19 H GLY A 7 7.385 0.441 4.426 0.00 0.00 +0.149 HD ATOM 20 O GLY A 6 8.336 -1.325 3.216 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA GLY A 7 5.290 0.203 4.435 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C GLY A 7 5.252 1.734 4.544 0.00 0.00 +0.231 C ATOM 23 N GLY A 8 4.134 2.340 5.014 0.00 0.00 -0.305 N ATOM 24 H GLY A 8 4.190 3.355 5.001 0.00 0.00 +0.149 HD ATOM 25 O GLY A 7 6.201 2.416 4.163 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA GLY A 8 2.800 1.800 5.293 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 C GLY A 8 1.804 2.627 4.460 0.00 0.00 +0.231 C ATOM 28 N UNK A 9 0.715 2.054 3.868 0.00 0.00 -0.301 N ATOM 29 H UNK A 9 0.112 2.815 3.546 0.00 0.00 +0.150 HD ATOM 30 O GLY A 8 2.009 3.827 4.246 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C UNK A 9 -0.040 0.882 4.353 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 C UNK A 9 0.273 -0.398 3.537 0.00 0.00 +0.236 C ATOM 33 N UNK A 9 1.596 -0.498 3.167 0.00 0.00 -0.302 N ATOM 34 H UNK A 9 2.038 0.397 2.960 0.00 0.00 +0.150 HD ATOM 35 O UNK A 9 -0.543 -1.300 3.388 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C UNK A 9 2.217 -1.726 2.662 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 C UNK A 9 2.282 -1.873 1.121 0.00 0.00 +0.234 C ATOM 38 N UNK A 9 2.503 -0.667 0.466 0.00 0.00 -0.302 N ATOM 39 H UNK A 9 2.846 0.090 1.044 0.00 0.00 +0.150 HD ATOM 40 O UNK A 9 2.342 -2.965 0.550 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C UNK A 9 3.063 -0.658 -0.896 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C UNK A 9 4.584 -0.887 -0.687 0.00 0.00 +0.231 C ATOM 43 O UNK A 9 5.133 -0.678 0.392 0.00 0.00 -0.274 OA ATOM 44 N UNK A 9 5.284 -1.338 -1.767 0.00 0.00 -0.328 N ATOM 45 H UNK A 9 4.808 -1.898 -2.470 0.00 0.00 +0.145 HD ATOM 46 H UNK A 9 6.245 -1.603 -1.574 0.00 0.00 +0.145 HD ENDBRANCH 41 42 BRANCH 41 47 ATOM 47 C UNK A 9 2.810 0.706 -1.542 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C UNK A 9 3.122 0.843 -3.037 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C UNK A 9 2.303 -0.071 -3.955 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 N UNK A 9 0.891 0.096 -3.674 0.00 0.00 -0.356 N ATOM 51 H UNK A 9 0.554 -0.619 -3.027 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 C UNK A 9 -0.068 0.441 -4.563 0.00 0.00 +0.188 C ATOM 53 N UNK A 9 -1.285 0.081 -4.375 0.00 0.00 -0.269 NA ATOM 54 H UNK A 9 -1.884 0.468 -5.104 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 N UNK A 9 0.331 1.198 -5.593 0.00 0.00 -0.370 N ATOM 56 H UNK A 9 -0.350 1.583 -6.242 0.00 0.00 +0.159 HD ATOM 57 H UNK A 9 1.093 1.841 -5.396 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 41 47 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 58 ATOM 58 C UNK A 9 1.786 -3.046 3.315 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C UNK A 9 1.779 -3.084 4.829 0.00 0.00 -0.045 A ATOM 60 C UNK A 9 2.920 -2.780 5.588 0.00 0.00 +0.005 A ATOM 61 C UNK A 9 2.889 -2.879 6.985 0.00 0.00 +0.015 A ATOM 62 C UNK A 9 1.729 -3.290 7.627 0.00 0.00 +0.018 A ATOM 63 BR UNK A 9 1.714 -3.471 9.501 0.00 0.00 -0.050 Br ATOM 64 C UNK A 9 0.591 -3.592 6.891 0.00 0.00 +0.015 A ATOM 65 C UNK A 9 0.610 -3.482 5.501 0.00 0.00 +0.005 A ENDBRANCH 58 59 ENDBRANCH 36 58 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 66 ATOM 66 C UNK A 9 -1.558 1.130 4.277 0.00 0.00 +0.187 C BRANCH 66 67 ATOM 67 O UNK A 9 -1.864 2.379 4.894 0.00 0.00 -0.393 OA ATOM 68 H UNK A 9 -2.818 2.533 4.808 0.00 0.00 +0.209 HD ENDBRANCH 66 67 ENDBRANCH 31 66 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 69 ATOM 69 CB ASN A 5 5.884 -5.547 3.983 0.00 0.00 +0.127 C BRANCH 69 70 ATOM 70 CG ASN A 5 7.122 -5.343 4.810 0.00 0.00 +0.213 C ATOM 71 OD1 ASN A 5 8.157 -5.982 4.664 0.00 0.00 -0.276 OA ATOM 72 ND2 ASN A 5 6.997 -4.402 5.792 0.00 0.00 -0.329 N ATOM 73 HD21 ASN A 5 7.795 -4.356 6.409 0.00 0.00 +0.145 HD ATOM 74 HD22 ASN A 5 6.111 -4.338 6.283 0.00 0.00 +0.145 HD ENDBRANCH 69 70 ENDBRANCH 11 69 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 75 ATOM 75 CB LEU A 4 1.982 -6.841 2.164 0.00 0.00 +0.034 C BRANCH 75 76 ATOM 76 CG LEU A 4 2.021 -7.854 3.324 0.00 0.00 -0.015 C ATOM 77 CD2 LEU A 4 1.578 -9.253 2.884 0.00 0.00 +0.007 C ATOM 78 CD1 LEU A 4 1.130 -7.368 4.466 0.00 0.00 +0.007 C ENDBRANCH 75 76 ENDBRANCH 6 75 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 80 ATOM 79 C GLU A 2 -0.599 -5.321 -2.767 0.00 0.00 +0.234 C ATOM 80 N ASP A 3 0.463 -6.016 -2.281 0.00 0.00 -0.302 N ATOM 81 H ASP A 3 0.151 -6.890 -1.871 0.00 0.00 +0.150 HD ATOM 82 O GLU A 2 -1.726 -5.777 -2.550 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 CA GLU A 2 -0.425 -4.007 -3.558 0.00 0.00 +0.159 C BRANCH 83 85 ATOM 84 C ALA A 1 -1.357 -2.101 -2.232 0.00 0.00 +0.234 C ATOM 85 N GLU A 2 -1.520 -3.140 -3.120 0.00 0.00 -0.302 N ATOM 86 H GLU A 2 -2.448 -3.523 -3.231 0.00 0.00 +0.150 HD ATOM 87 O ALA A 1 -0.244 -1.723 -1.843 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 CA ALA A 1 -2.682 -1.481 -1.713 0.00 0.00 +0.161 C BRANCH 88 90 ATOM 89 C ALA A 1 -3.508 0.771 -1.108 0.00 0.00 +0.234 C ATOM 90 N ALA A 1 -2.443 -0.112 -1.218 0.00 0.00 -0.302 N ATOM 91 H ALA A 1 -1.562 0.307 -1.494 0.00 0.00 +0.150 HD ATOM 92 O ALA A 1 -4.660 0.482 -1.416 0.00 0.00 -0.274 OA BRANCH 89 93 ATOM 93 CA ALA A 1 -3.192 2.125 -0.456 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N ALA A 1 -1.762 2.399 -0.281 0.00 0.00 -0.302 N ATOM 95 H ALA A 1 -1.280 1.813 0.389 0.00 0.00 +0.150 HD ATOM 96 C ALA A 1 -1.313 3.678 -0.511 0.00 0.00 +0.234 C ATOM 97 O ALA A 1 -1.800 4.418 -1.371 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA ALA A 1 -0.150 4.145 0.374 0.00 0.00 +0.156 C ATOM 99 CB ALA A 1 1.173 3.582 -0.104 0.00 0.00 +0.038 C BRANCH 98 100 ATOM 100 N ALA A 1 -0.165 5.593 0.307 0.00 0.00 -0.303 N ATOM 101 H ALA A 1 -0.020 5.984 -0.617 0.00 0.00 +0.150 HD ATOM 102 C UNK A 0 -1.063 6.292 1.111 0.00 0.00 +0.237 C ATOM 103 O UNK A 0 -1.579 5.774 2.095 0.00 0.00 -0.273 OA BRANCH 102 104 ATOM 104 C UNK A 0 -1.293 7.759 0.664 0.00 0.00 +0.105 C ATOM 105 C UNK A 0 -2.192 8.487 1.677 0.00 0.00 +0.041 C ATOM 106 C UNK A 0 0.073 8.471 0.688 0.00 0.00 +0.041 C BRANCH 104 107 ATOM 107 N UNK A 0 -1.813 7.764 -0.729 0.00 0.00 -0.300 N ATOM 108 H UNK A 0 -1.146 7.546 -1.466 0.00 0.00 +0.150 HD ATOM 109 C UNK A 0 -3.153 7.663 -1.067 0.00 0.00 +0.234 C ATOM 110 O UNK A 0 -4.057 7.664 -0.231 0.00 0.00 -0.274 OA BRANCH 109 111 ATOM 111 C UNK A 0 -3.478 7.493 -2.579 0.00 0.00 +0.163 C BRANCH 111 112 ATOM 112 N UNK A 0 -3.231 6.129 -3.061 0.00 0.00 -0.302 N ATOM 113 H UNK A 0 -2.662 5.679 -2.339 0.00 0.00 +0.150 HD ATOM 114 C UNK A 0 -4.347 5.296 -3.159 0.00 0.00 +0.236 C ATOM 115 O UNK A 0 -5.068 5.084 -2.184 0.00 0.00 -0.274 OA BRANCH 114 116 ATOM 116 C UNK A 0 -4.644 4.693 -4.558 0.00 0.00 +0.187 C BRANCH 116 117 ATOM 117 N UNK A 0 -5.689 3.655 -4.374 0.00 0.00 -0.301 N ATOM 118 H UNK A 0 -6.293 3.818 -3.567 0.00 0.00 +0.150 HD ATOM 119 C UNK A 0 -5.675 2.326 -4.734 0.00 0.00 +0.231 C ATOM 120 O UNK A 0 -4.829 1.816 -5.472 0.00 0.00 -0.274 OA BRANCH 119 121 ATOM 121 C UNK A 0 -6.902 1.536 -4.184 0.00 0.00 +0.148 C BRANCH 121 122 ATOM 122 N UNK A 0 -7.384 2.180 -2.941 0.00 0.00 -0.320 NA ATOM 123 H UNK A 0 -8.246 1.698 -2.648 0.00 0.00 +0.119 HD ATOM 124 H UNK A 0 -6.721 2.017 -2.177 0.00 0.00 +0.119 HD ENDBRANCH 121 122 BRANCH 121 125 ATOM 125 C UNK A 0 -6.569 0.052 -3.982 0.00 0.00 +0.148 C BRANCH 125 126 ATOM 126 C UNK A 0 -7.670 -0.867 -4.442 0.00 0.00 +0.307 C ATOM 127 O UNK A 0 -8.696 -0.570 -5.030 0.00 0.00 -0.251 OA BRANCH 126 128 ATOM 128 O UNK A 0 -7.392 -2.156 -4.124 0.00 0.00 -0.481 OA ATOM 129 H UNK A 0 -8.167 -2.656 -4.455 0.00 0.00 +0.295 HD ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 121 125 ENDBRANCH 119 121 ENDBRANCH 116 117 BRANCH 116 130 ATOM 130 C UNK A 0 -3.364 4.335 -5.342 0.00 0.00 +0.141 C ATOM 131 C UNK A 0 -2.389 3.413 -4.635 0.00 0.00 +0.040 C BRANCH 130 132 ATOM 132 O UNK A 0 -3.664 3.843 -6.642 0.00 0.00 -0.390 OA ATOM 133 H UNK A 0 -4.069 2.957 -6.492 0.00 0.00 +0.210 HD ENDBRANCH 130 132 ENDBRANCH 116 130 ENDBRANCH 114 116 ENDBRANCH 111 112 BRANCH 111 134 ATOM 134 C UNK A 0 -2.869 8.622 -3.448 0.00 0.00 +0.069 C BRANCH 134 135 ATOM 135 C UNK A 0 -1.509 8.396 -4.044 0.00 0.00 -0.020 A ATOM 136 C UNK A 0 -0.242 8.923 -3.617 0.00 0.00 +0.003 A ATOM 137 C UNK A 0 0.731 8.477 -4.519 0.00 0.00 +0.047 A ATOM 138 C UNK A 0 2.087 8.790 -4.389 0.00 0.00 +0.026 A ATOM 139 C UNK A 0 2.466 9.593 -3.311 0.00 0.00 +0.002 A ATOM 140 C UNK A 0 1.525 10.076 -2.407 0.00 0.00 +0.001 A ATOM 141 N UNK A 0 0.076 7.773 -5.500 0.00 0.00 -0.360 N ATOM 142 H UNK A 0 0.517 7.381 -6.324 0.00 0.00 +0.165 HD ATOM 143 C UNK A 0 0.172 9.764 -2.560 0.00 0.00 +0.010 A ATOM 144 C UNK A 0 -1.261 7.731 -5.237 0.00 0.00 +0.087 A ENDBRANCH 134 135 ENDBRANCH 111 134 ENDBRANCH 109 111 ENDBRANCH 104 107 ENDBRANCH 102 104 ENDBRANCH 98 100 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 145 ATOM 145 CB ALA A 1 -3.883 2.160 0.933 0.00 0.00 +0.034 C BRANCH 145 147 ATOM 146 CD1 ALA A 1 -6.093 2.491 2.104 0.00 0.00 +0.007 C ATOM 147 CG ALA A 1 -5.222 2.934 0.923 0.00 0.00 -0.015 C ATOM 148 CD2 ALA A 1 -4.963 4.439 1.014 0.00 0.00 +0.007 C ENDBRANCH 145 147 ENDBRANCH 93 145 ENDBRANCH 89 93 ENDBRANCH 88 90 BRANCH 88 149 ATOM 149 CB ALA A 1 -3.357 -2.329 -0.594 0.00 0.00 +0.012 C ATOM 150 CG2 ALA A 1 -2.374 -2.766 0.498 0.00 0.00 +0.009 C ATOM 151 CG1 ALA A 1 -4.128 -3.529 -1.140 0.00 0.00 +0.009 C ENDBRANCH 88 149 ENDBRANCH 84 88 ENDBRANCH 83 85 BRANCH 83 152 ATOM 152 CB GLU A 2 -0.578 -4.322 -5.058 0.00 0.00 +0.043 C BRANCH 152 153 ATOM 153 CG GLU A 2 -0.420 -3.122 -5.990 0.00 0.00 +0.123 C BRANCH 153 154 ATOM 154 CD GLU A 2 1.005 -2.845 -6.360 0.00 0.00 +0.305 C ATOM 155 OE1 GLU A 2 1.434 -2.535 -7.466 0.00 0.00 -0.251 OA BRANCH 154 156 ATOM 156 OE2 GLU A 2 1.888 -2.981 -5.350 0.00 0.00 -0.481 OA ATOM 157 HE2 GLU A 2 2.738 -2.878 -5.827 0.00 0.00 +0.295 HD ENDBRANCH 154 156 ENDBRANCH 153 154 ENDBRANCH 152 153 ENDBRANCH 83 152 ENDBRANCH 79 83 ENDBRANCH 1 80 BRANCH 1 158 ATOM 158 CB ASP A 3 2.459 -6.206 -3.816 0.00 0.00 +0.152 C BRANCH 158 159 ATOM 159 CG ASP A 3 1.826 -7.445 -4.416 0.00 0.00 +0.307 C ATOM 160 OD1 ASP A 3 0.786 -7.424 -5.058 0.00 0.00 -0.251 OA BRANCH 159 161 ATOM 161 OD2 ASP A 3 2.549 -8.585 -4.255 0.00 0.00 -0.481 OA ATOM 162 HD2 ASP A 3 3.295 -8.503 -3.615 0.00 0.00 +0.295 HD ENDBRANCH 159 161 ENDBRANCH 158 159 ENDBRANCH 1 158 TORSDOF 65