REMARK Name = BDB056843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 9 -2.474 4.467 1.542 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LEU A 10 -2.223 2.158 2.415 0.00 0.00 -0.302 N ATOM 3 H LEU A 10 -1.899 1.949 1.479 0.00 0.00 +0.150 HD ATOM 4 C ASP A 9 -2.609 3.464 2.707 0.00 0.00 +0.234 C ATOM 5 O ASP A 9 -3.085 3.765 3.798 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA LEU A 10 -2.876 1.048 3.140 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LEU A 10 -2.549 1.052 4.659 0.00 0.00 +0.234 C ATOM 8 N ASN A 11 -1.274 1.480 4.952 0.00 0.00 -0.302 N ATOM 9 H ASN A 11 -0.677 1.742 4.173 0.00 0.00 +0.150 HD ATOM 10 O LEU A 10 -3.316 0.627 5.522 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA ASN A 11 -0.737 1.558 6.311 0.00 0.00 +0.168 C BRANCH 11 12 ATOM 12 C ASN A 11 0.339 0.435 6.383 0.00 0.00 +0.234 C ATOM 13 N GLY A 12 1.312 0.576 7.357 0.00 0.00 -0.305 N ATOM 14 H GLY A 12 1.078 1.188 8.139 0.00 0.00 +0.149 HD ATOM 15 O ASN A 11 0.339 -0.546 5.643 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA GLY A 12 2.243 -0.503 7.628 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 C GLY A 12 3.704 -0.401 7.162 0.00 0.00 +0.231 C ATOM 18 N GLY A 13 4.121 0.372 6.115 0.00 0.00 -0.305 N ATOM 19 H GLY A 13 5.127 0.282 5.985 0.00 0.00 +0.149 HD ATOM 20 O GLY A 12 4.548 -1.171 7.633 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA GLY A 13 3.507 1.548 5.524 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C GLY A 13 2.626 1.222 4.320 0.00 0.00 +0.231 C ATOM 23 N GLY A 14 2.769 -0.052 3.821 0.00 0.00 -0.305 N ATOM 24 H GLY A 14 3.149 -0.735 4.482 0.00 0.00 +0.149 HD ATOM 25 O GLY A 13 1.885 2.056 3.804 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA GLY A 14 1.815 -0.538 2.850 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 C GLY A 14 2.044 -1.993 2.459 0.00 0.00 +0.231 C ATOM 28 N UNK A 15 3.366 -2.409 2.472 0.00 0.00 -0.301 N ATOM 29 H UNK A 15 4.033 -1.643 2.452 0.00 0.00 +0.150 HD ATOM 30 O GLY A 14 1.133 -2.708 2.049 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C UNK A 15 3.792 -3.626 1.770 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 C UNK A 15 3.840 -3.314 0.255 0.00 0.00 +0.236 C ATOM 33 N UNK A 15 3.812 -4.409 -0.586 0.00 0.00 -0.302 N ATOM 34 H UNK A 15 3.864 -5.332 -0.145 0.00 0.00 +0.150 HD ATOM 35 O UNK A 15 3.992 -2.164 -0.165 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C UNK A 15 4.164 -4.314 -2.019 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 C UNK A 15 3.267 -5.213 -2.906 0.00 0.00 +0.234 C ATOM 38 N UNK A 15 2.309 -5.953 -2.218 0.00 0.00 -0.302 N ATOM 39 H UNK A 15 1.941 -5.506 -1.386 0.00 0.00 +0.150 HD ATOM 40 O UNK A 15 3.392 -5.300 -4.125 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C UNK A 15 1.459 -6.917 -2.928 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C UNK A 15 0.230 -6.290 -3.605 0.00 0.00 +0.231 C ATOM 43 O UNK A 15 -0.320 -6.786 -4.588 0.00 0.00 -0.274 OA ATOM 44 N UNK A 15 -0.360 -5.235 -2.982 0.00 0.00 -0.328 N ATOM 45 H UNK A 15 -0.196 -5.067 -1.984 0.00 0.00 +0.145 HD ATOM 46 H UNK A 15 -1.269 -4.967 -3.336 0.00 0.00 +0.145 HD ENDBRANCH 41 42 BRANCH 41 47 ATOM 47 C UNK A 15 0.994 -8.019 -1.964 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C UNK A 15 2.120 -9.014 -1.673 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C UNK A 15 1.678 -10.142 -0.740 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 N UNK A 15 2.782 -11.077 -0.548 0.00 0.00 -0.356 N ATOM 51 H UNK A 15 3.340 -11.173 -1.398 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 C UNK A 15 3.625 -11.015 0.506 0.00 0.00 +0.188 C ATOM 53 N UNK A 15 4.894 -10.983 0.299 0.00 0.00 -0.269 NA ATOM 54 H UNK A 15 5.399 -11.014 1.188 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 N UNK A 15 3.031 -11.046 1.714 0.00 0.00 -0.370 N ATOM 56 H UNK A 15 3.677 -11.189 2.478 0.00 0.00 +0.159 HD ATOM 57 H UNK A 15 2.298 -11.748 1.741 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 15 5.650 -4.712 -2.175 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C UNK A 15 6.326 -4.285 -3.453 0.00 0.00 -0.045 A ATOM 60 C UNK A 15 6.767 -2.964 -3.620 0.00 0.00 +0.005 A ATOM 61 C UNK A 15 7.438 -2.581 -4.786 0.00 0.00 +0.015 A ATOM 62 C UNK A 15 7.657 -3.512 -5.793 0.00 0.00 +0.018 A ATOM 63 BR UNK A 15 8.552 -2.993 -7.380 0.00 0.00 -0.050 Br ATOM 64 C UNK A 15 7.203 -4.824 -5.654 0.00 0.00 +0.015 A ATOM 65 C UNK A 15 6.539 -5.204 -4.486 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 15 2.997 -4.889 2.131 0.00 0.00 +0.187 C BRANCH 66 67 ATOM 67 O UNK A 15 3.735 -6.059 1.746 0.00 0.00 -0.393 OA ATOM 68 H UNK A 15 3.316 -6.817 2.201 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 11 -0.226 2.990 6.530 0.00 0.00 +0.127 C BRANCH 69 70 ATOM 70 CG ASN A 11 -0.145 3.337 7.995 0.00 0.00 +0.213 C ATOM 71 OD1 ASN A 11 0.137 2.508 8.861 0.00 0.00 -0.276 OA ATOM 72 ND2 ASN A 11 -0.321 4.646 8.309 0.00 0.00 -0.329 N ATOM 73 HD21 ASN A 11 -0.297 4.898 9.293 0.00 0.00 +0.145 HD ATOM 74 HD22 ASN A 11 -0.585 5.403 7.673 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 10 -4.398 1.053 2.884 0.00 0.00 +0.034 C BRANCH 75 77 ATOM 76 CD1 LEU A 10 -6.532 -0.252 3.022 0.00 0.00 +0.007 C ATOM 77 CG LEU A 10 -5.025 -0.349 2.794 0.00 0.00 -0.015 C ATOM 78 CD2 LEU A 10 -4.768 -0.991 1.427 0.00 0.00 +0.007 C ENDBRANCH 75 77 ENDBRANCH 6 75 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 79 ATOM 79 N ASP A 9 -1.414 5.469 1.594 0.00 0.00 -0.302 N ATOM 80 H ASP A 9 -1.285 5.925 0.690 0.00 0.00 +0.150 HD ATOM 81 C GLU A 8 -1.196 6.333 2.651 0.00 0.00 +0.234 C ATOM 82 O GLU A 8 -1.547 6.127 3.808 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 CA GLU A 8 -0.518 7.655 2.208 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 N GLU A 8 0.220 7.465 0.964 0.00 0.00 -0.302 N ATOM 85 H GLU A 8 0.726 6.596 0.822 0.00 0.00 +0.150 HD ATOM 86 C VAL A 7 0.169 8.373 -0.066 0.00 0.00 +0.234 C ATOM 87 O VAL A 7 -0.286 9.508 0.081 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 CA VAL A 7 0.788 7.913 -1.408 0.00 0.00 +0.161 C BRANCH 88 89 ATOM 89 N VAL A 7 0.847 6.448 -1.599 0.00 0.00 -0.302 N ATOM 90 H VAL A 7 1.608 6.111 -2.174 0.00 0.00 +0.150 HD ATOM 91 C LEU A 6 -0.335 5.739 -1.706 0.00 0.00 +0.234 C ATOM 92 O LEU A 6 -1.400 6.182 -1.259 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA LEU A 6 -0.280 4.362 -2.420 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N LEU A 6 -1.664 4.211 -2.916 0.00 0.00 -0.302 N ATOM 95 H LEU A 6 -2.376 4.715 -2.376 0.00 0.00 +0.150 HD ATOM 96 C GLU A 5 -2.107 3.261 -3.810 0.00 0.00 +0.234 C ATOM 97 O GLU A 5 -1.400 2.358 -4.267 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA GLU A 5 -3.598 3.390 -4.195 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 N GLU A 5 -4.135 2.038 -4.294 0.00 0.00 -0.302 N ATOM 100 H GLU A 5 -3.643 1.403 -4.923 0.00 0.00 +0.150 HD ATOM 101 C ALA A 4 -4.656 1.414 -3.174 0.00 0.00 +0.234 C ATOM 102 O ALA A 4 -5.013 2.047 -2.185 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 CA ALA A 4 -4.723 -0.120 -3.261 0.00 0.00 +0.156 C ATOM 104 CB ALA A 4 -6.140 -0.585 -2.926 0.00 0.00 +0.038 C BRANCH 103 105 ATOM 105 N ALA A 4 -4.307 -0.598 -4.588 0.00 0.00 -0.303 N ATOM 106 H ALA A 4 -5.131 -0.774 -5.164 0.00 0.00 +0.149 HD ATOM 107 C TRP A 3 -3.471 -1.682 -4.704 0.00 0.00 +0.234 C ATOM 108 O TRP A 3 -3.922 -2.666 -5.287 0.00 0.00 -0.274 OA BRANCH 107 109 ATOM 109 CA TRP A 3 -1.956 -1.554 -4.381 0.00 0.00 +0.163 C BRANCH 109 110 ATOM 110 N TRP A 3 -1.618 -0.490 -3.422 0.00 0.00 -0.302 N ATOM 111 H TRP A 3 -1.963 0.434 -3.663 0.00 0.00 +0.150 HD ATOM 112 C THR A 2 -1.434 -0.653 -2.074 0.00 0.00 +0.236 C ATOM 113 O THR A 2 -1.914 0.205 -1.325 0.00 0.00 -0.274 OA BRANCH 112 114 ATOM 114 CA THR A 2 -0.626 -1.858 -1.547 0.00 0.00 +0.187 C BRANCH 114 115 ATOM 115 N THR A 2 -1.356 -2.401 -0.387 0.00 0.00 -0.301 N ATOM 116 H THR A 2 -1.683 -1.693 0.260 0.00 0.00 +0.150 HD ATOM 117 C ASP A 1 -1.040 -3.636 0.137 0.00 0.00 +0.231 C ATOM 118 O ASP A 1 -0.269 -4.426 -0.423 0.00 0.00 -0.274 OA BRANCH 117 119 ATOM 119 CA ASP A 1 -1.757 -3.987 1.461 0.00 0.00 +0.148 C BRANCH 119 120 ATOM 120 N ASP A 1 -0.789 -4.663 2.361 0.00 0.00 -0.320 NA ATOM 121 H1 ASP A 1 -0.113 -3.931 2.628 0.00 0.00 +0.119 HD ATOM 122 H2 ASP A 1 -0.226 -5.278 1.769 0.00 0.00 +0.119 HD ENDBRANCH 119 120 BRANCH 119 123 ATOM 123 CB ASP A 1 -2.936 -4.914 1.146 0.00 0.00 +0.148 C BRANCH 123 124 ATOM 124 CG ASP A 1 -3.927 -4.918 2.272 0.00 0.00 +0.307 C ATOM 125 OD1 ASP A 1 -4.281 -3.978 2.965 0.00 0.00 -0.251 OA BRANCH 124 126 ATOM 126 OD2 ASP A 1 -4.462 -6.143 2.446 0.00 0.00 -0.481 OA ATOM 127 HD2 ASP A 1 -5.031 -6.039 3.238 0.00 0.00 +0.295 HD ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 119 123 ENDBRANCH 117 119 ENDBRANCH 114 115 BRANCH 114 128 ATOM 128 CB THR A 2 0.822 -1.450 -1.183 0.00 0.00 +0.141 C ATOM 129 CG2 THR A 2 1.657 -1.016 -2.374 0.00 0.00 +0.040 C BRANCH 128 130 ATOM 130 OG1 THR A 2 0.850 -0.413 -0.197 0.00 0.00 -0.390 OA ATOM 131 HG1 THR A 2 1.784 -0.135 -0.140 0.00 0.00 +0.210 HD ENDBRANCH 128 130 ENDBRANCH 114 128 ENDBRANCH 112 114 ENDBRANCH 109 110 BRANCH 109 132 ATOM 132 CB TRP A 3 -1.245 -1.332 -5.729 0.00 0.00 +0.069 C BRANCH 132 133 ATOM 133 CG TRP A 3 0.179 -1.784 -5.723 0.00 0.00 -0.020 A ATOM 134 CD2 TRP A 3 1.355 -0.972 -5.793 0.00 0.00 +0.003 A ATOM 135 CE2 TRP A 3 2.462 -1.824 -5.797 0.00 0.00 +0.047 A ATOM 136 CZ2 TRP A 3 3.776 -1.356 -5.829 0.00 0.00 +0.026 A ATOM 137 CH2 TRP A 3 3.981 0.030 -5.886 0.00 0.00 +0.002 A ATOM 138 CZ3 TRP A 3 2.900 0.904 -5.891 0.00 0.00 +0.001 A ATOM 139 NE1 TRP A 3 1.987 -3.110 -5.720 0.00 0.00 -0.360 N ATOM 140 HE1 TRP A 3 2.575 -3.938 -5.646 0.00 0.00 +0.165 HD ATOM 141 CE3 TRP A 3 1.589 0.419 -5.845 0.00 0.00 +0.010 A ATOM 142 CD1 TRP A 3 0.618 -3.106 -5.720 0.00 0.00 +0.087 A ENDBRANCH 132 133 ENDBRANCH 109 132 ENDBRANCH 107 109 ENDBRANCH 103 105 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 143 ATOM 143 CB GLU A 5 -3.720 4.153 -5.519 0.00 0.00 +0.043 C BRANCH 143 144 ATOM 144 CG GLU A 5 -5.169 4.583 -5.788 0.00 0.00 +0.123 C BRANCH 144 145 ATOM 145 CD GLU A 5 -5.381 5.296 -7.094 0.00 0.00 +0.305 C ATOM 146 OE1 GLU A 5 -6.469 5.563 -7.584 0.00 0.00 -0.251 OA BRANCH 145 147 ATOM 147 OE2 GLU A 5 -4.256 5.662 -7.731 0.00 0.00 -0.481 OA ATOM 148 HE2 GLU A 5 -4.580 6.106 -8.543 0.00 0.00 +0.295 HD ENDBRANCH 145 147 ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 98 143 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 149 ATOM 149 CB LEU A 6 0.097 3.196 -1.496 0.00 0.00 +0.034 C BRANCH 149 150 ATOM 150 CG LEU A 6 1.560 3.047 -1.029 0.00 0.00 -0.015 C ATOM 151 CD2 LEU A 6 2.578 3.205 -2.151 0.00 0.00 +0.007 C ATOM 152 CD1 LEU A 6 1.913 3.915 0.178 0.00 0.00 +0.007 C ENDBRANCH 149 150 ENDBRANCH 93 149 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 153 ATOM 153 CB VAL A 7 2.169 8.592 -1.596 0.00 0.00 +0.012 C ATOM 154 CG2 VAL A 7 3.255 8.034 -0.674 0.00 0.00 +0.009 C ATOM 155 CG1 VAL A 7 2.622 8.535 -3.059 0.00 0.00 +0.009 C ENDBRANCH 88 153 ENDBRANCH 86 88 ENDBRANCH 83 84 BRANCH 83 156 ATOM 156 CB GLU A 8 0.370 8.208 3.311 0.00 0.00 +0.043 C BRANCH 156 157 ATOM 157 CG GLU A 8 -0.467 8.723 4.494 0.00 0.00 +0.123 C BRANCH 157 158 ATOM 158 CD GLU A 8 0.060 8.155 5.780 0.00 0.00 +0.305 C ATOM 159 OE1 GLU A 8 0.967 8.723 6.391 0.00 0.00 -0.251 OA BRANCH 158 160 ATOM 160 OE2 GLU A 8 -0.467 6.955 6.130 0.00 0.00 -0.481 OA ATOM 161 HE2 GLU A 8 -1.123 6.586 5.470 0.00 0.00 +0.295 HD ENDBRANCH 158 160 ENDBRANCH 157 158 ENDBRANCH 156 157 ENDBRANCH 83 156 ENDBRANCH 81 83 ENDBRANCH 1 79 BRANCH 1 162 ATOM 162 CB ASP A 9 -3.839 5.110 1.282 0.00 0.00 +0.152 C BRANCH 162 163 ATOM 163 CG ASP A 9 -4.665 4.243 0.373 0.00 0.00 +0.307 C ATOM 164 OD1 ASP A 9 -5.859 4.023 0.483 0.00 0.00 -0.251 OA BRANCH 163 165 ATOM 165 OD2 ASP A 9 -3.961 3.743 -0.670 0.00 0.00 -0.481 OA ATOM 166 HD2 ASP A 9 -4.613 3.146 -1.133 0.00 0.00 +0.295 HD ENDBRANCH 163 165 ENDBRANCH 162 163 ENDBRANCH 1 162 TORSDOF 69