REMARK Name = BDB049010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 5 -8.112 -3.859 -1.355 0.00 0.00 +0.159 C ATOM 2 C LEU A 5 -7.590 -4.801 -2.459 0.00 0.00 +0.234 C ATOM 3 O LEU A 5 -8.356 -5.211 -3.338 0.00 0.00 -0.274 OA ATOM 4 N ALA A 6 -6.315 -5.272 -2.470 0.00 0.00 -0.303 N ATOM 5 H ALA A 6 -6.180 -5.880 -3.278 0.00 0.00 +0.149 HD ATOM 6 CA ALA A 6 -5.046 -4.712 -1.952 0.00 0.00 +0.156 C ATOM 7 CB ALA A 6 -4.666 -5.498 -0.719 0.00 0.00 +0.038 C ATOM 8 C ALA A 6 -4.052 -4.859 -3.152 0.00 0.00 +0.234 C ATOM 9 O ALA A 6 -4.519 -5.110 -4.277 0.00 0.00 -0.274 OA ATOM 10 N UNK A 7 -2.708 -4.689 -3.124 0.00 0.00 -0.302 N ATOM 11 H UNK A 7 -2.320 -4.915 -4.035 0.00 0.00 +0.150 HD ATOM 12 C UNK A 7 -1.684 -4.507 -2.070 0.00 0.00 +0.169 C ATOM 13 C UNK A 7 -1.868 -3.256 -1.221 0.00 0.00 +0.100 C ATOM 14 S UNK A 7 -1.874 -1.733 -2.272 0.00 0.00 -0.158 S ATOM 15 C UNK A 7 -1.987 -0.482 -0.947 0.00 0.00 +0.078 C ATOM 16 C UNK A 7 -2.318 0.896 -1.515 0.00 0.00 +0.107 C ATOM 17 C UNK A 7 -2.346 1.903 -0.379 0.00 0.00 +0.219 C ATOM 18 N UNK A 7 -1.490 2.991 -0.436 0.00 0.00 -0.269 N ATOM 19 C UNK A 7 -0.141 2.889 -0.947 0.00 0.00 +0.221 C ATOM 20 N UNK A 7 0.651 4.069 -0.667 0.00 0.00 -0.269 N ATOM 21 C UNK A 7 1.932 4.019 -1.212 0.00 0.00 +0.219 C ATOM 22 C UNK A 7 2.962 3.380 -0.306 0.00 0.00 +0.107 C ATOM 23 C UNK A 12 4.178 4.294 -0.226 0.00 0.00 +0.078 C ATOM 24 S UNK A 12 5.476 3.549 0.820 0.00 0.00 -0.158 S ATOM 25 C UNK A 12 6.241 2.396 -0.406 0.00 0.00 +0.100 C ATOM 26 C UNK A 12 6.957 1.221 0.276 0.00 0.00 +0.169 C ATOM 27 N UNK A 12 5.967 0.445 1.067 0.00 0.00 -0.302 N ATOM 28 H UNK A 12 5.761 1.012 1.889 0.00 0.00 +0.150 HD ATOM 29 C ARG A 11 6.256 -0.817 1.545 0.00 0.00 +0.234 C ATOM 30 CA ARG A 11 6.162 -2.036 0.588 0.00 0.00 +0.159 C ATOM 31 N ARG A 11 5.819 -1.720 -0.802 0.00 0.00 -0.302 N ATOM 32 H ARG A 11 5.654 -0.742 -0.974 0.00 0.00 +0.150 HD ATOM 33 C LEU A 10 5.003 -2.467 -1.615 0.00 0.00 +0.234 C ATOM 34 CA LEU A 10 4.845 -3.988 -1.409 0.00 0.00 +0.159 C ATOM 35 N LEU A 10 3.437 -4.299 -1.725 0.00 0.00 -0.302 N ATOM 36 H LEU A 10 3.093 -3.714 -2.493 0.00 0.00 +0.150 HD ATOM 37 C GLN A 9 2.445 -4.494 -0.780 0.00 0.00 +0.234 C ATOM 38 CA GLN A 9 2.699 -5.488 0.385 0.00 0.00 +0.159 C ATOM 39 N GLN A 9 1.841 -5.290 1.562 0.00 0.00 -0.302 N ATOM 40 H GLN A 9 2.373 -5.151 2.414 0.00 0.00 +0.150 HD ATOM 41 C ARG A 8 0.538 -5.437 1.888 0.00 0.00 +0.234 C ATOM 42 CA ARG A 8 -0.674 -5.691 0.937 0.00 0.00 +0.159 C ATOM 43 N ARG A 8 -0.430 -6.039 -0.466 0.00 0.00 -0.302 N ATOM 44 H ARG A 8 -0.184 -7.015 -0.504 0.00 0.00 +0.150 HD ATOM 45 O ARG A 8 0.300 -5.276 3.096 0.00 0.00 -0.274 OA ATOM 46 O GLN A 9 1.367 -3.920 -0.931 0.00 0.00 -0.274 OA ATOM 47 O LEU A 10 4.423 -1.899 -2.544 0.00 0.00 -0.274 OA ATOM 48 O ARG A 11 6.450 -0.993 2.749 0.00 0.00 -0.274 OA ATOM 49 O UNK A 7 2.184 4.363 -2.354 0.00 0.00 -0.275 OA ATOM 50 C UNK A 7 -0.069 5.285 -0.941 0.00 0.00 +0.221 C ATOM 51 N UNK A 7 -1.327 5.329 -0.221 0.00 0.00 -0.269 N ATOM 52 C UNK A 7 -2.128 6.414 -0.471 0.00 0.00 +0.219 C ATOM 53 O UNK A 7 -1.724 7.381 -1.144 0.00 0.00 -0.275 OA ATOM 54 C UNK A 7 -3.580 6.436 -0.049 0.00 0.00 +0.107 C ATOM 55 C UNK A 7 -4.433 6.163 -1.290 0.00 0.00 +0.078 C ATOM 56 S UNK A 2 -4.795 4.385 -1.487 0.00 0.00 -0.158 S ATOM 57 C UNK A 2 -6.213 4.177 -0.350 0.00 0.00 +0.100 C ATOM 58 C UNK A 2 -7.477 4.933 -0.792 0.00 0.00 +0.169 C ATOM 59 C UNK A 2 -8.716 4.103 -0.384 0.00 0.00 +0.235 C ATOM 60 O UNK A 2 -9.484 4.435 0.516 0.00 0.00 -0.274 OA ATOM 61 N PHE A 3 -8.860 2.925 -1.090 0.00 0.00 -0.302 N ATOM 62 H PHE A 3 -8.343 2.796 -1.961 0.00 0.00 +0.150 HD ATOM 63 CA PHE A 3 -9.979 1.982 -0.877 0.00 0.00 +0.163 C ATOM 64 C PHE A 3 -9.544 0.772 -1.728 0.00 0.00 +0.234 C ATOM 65 O PHE A 3 -9.394 0.899 -2.951 0.00 0.00 -0.274 OA ATOM 66 N ARG A 4 -8.937 -0.311 -1.125 0.00 0.00 -0.302 N ATOM 67 H ARG A 4 -8.408 -0.784 -1.850 0.00 0.00 +0.150 HD ATOM 68 CA ARG A 4 -9.653 -1.354 -0.346 0.00 0.00 +0.159 C ATOM 69 C ARG A 4 -10.206 -2.337 -1.402 0.00 0.00 +0.234 C ATOM 70 O ARG A 4 -11.297 -2.142 -1.931 0.00 0.00 -0.274 OA ATOM 71 C UNK A 7 -1.702 4.099 0.462 0.00 0.00 +0.221 C ATOM 72 O UNK A 7 -3.080 1.713 0.598 0.00 0.00 -0.275 OA ATOM 73 C UNK A 7 -1.453 -5.877 -1.372 0.00 0.00 +0.235 C ATOM 74 O UNK A 7 -2.074 -6.894 -1.692 0.00 0.00 -0.274 OA ATOM 75 N LEU A 5 -9.438 -3.390 -1.810 0.00 0.00 -0.302 N ATOM 76 H LEU A 5 -9.901 -3.996 -2.491 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 77 ATOM 77 C UNK A 12 8.062 1.755 1.214 0.00 0.00 +0.235 C ATOM 78 N ARG A 13 9.143 2.372 0.628 0.00 0.00 -0.302 N ATOM 79 H ARG A 13 9.129 2.525 -0.378 0.00 0.00 +0.150 HD ATOM 80 O UNK A 12 7.984 1.581 2.425 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 CA ARG A 13 9.929 3.388 1.352 0.00 0.00 +0.159 C BRANCH 81 82 ATOM 82 C ARG A 13 10.931 3.983 0.315 0.00 0.00 +0.234 C ATOM 83 N TRP A 14 12.162 4.379 0.757 0.00 0.00 -0.301 N ATOM 84 H TRP A 14 12.486 4.154 1.694 0.00 0.00 +0.150 HD ATOM 85 O ARG A 13 10.531 4.234 -0.823 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 CA TRP A 14 13.158 5.003 -0.140 0.00 0.00 +0.186 C BRANCH 86 87 ATOM 87 C TRP A 14 14.500 4.473 0.363 0.00 0.00 +0.326 C ATOM 88 O TRP A 14 15.161 4.978 1.266 0.00 0.00 -0.249 OA BRANCH 87 89 ATOM 89 OXT TRP A 14 14.802 3.247 -0.124 0.00 0.00 -0.479 OA ATOM 90 HXT TRP A 14 15.332 2.784 0.582 0.00 0.00 +0.295 HD ENDBRANCH 87 89 ENDBRANCH 86 87 BRANCH 86 91 ATOM 91 CB TRP A 14 13.083 6.536 -0.000 0.00 0.00 +0.071 C BRANCH 91 92 ATOM 92 CG TRP A 14 13.467 7.289 -1.232 0.00 0.00 -0.020 A ATOM 93 CD2 TRP A 14 14.758 7.363 -1.867 0.00 0.00 +0.003 A ATOM 94 CE2 TRP A 14 14.616 8.191 -2.983 0.00 0.00 +0.047 A ATOM 95 CZ2 TRP A 14 15.682 8.493 -3.843 0.00 0.00 +0.026 A ATOM 96 CH2 TRP A 14 16.933 7.942 -3.550 0.00 0.00 +0.002 A ATOM 97 CZ3 TRP A 14 17.105 7.091 -2.463 0.00 0.00 +0.001 A ATOM 98 NE1 TRP A 14 13.307 8.581 -3.049 0.00 0.00 -0.360 N ATOM 99 HE1 TRP A 14 12.920 9.217 -3.740 0.00 0.00 +0.165 HD ATOM 100 CE3 TRP A 14 16.035 6.817 -1.602 0.00 0.00 +0.010 A ATOM 101 CD1 TRP A 14 12.606 8.069 -1.987 0.00 0.00 +0.087 A ENDBRANCH 91 92 ENDBRANCH 86 91 ENDBRANCH 83 86 ENDBRANCH 81 82 BRANCH 81 102 ATOM 102 CB ARG A 13 10.458 2.998 2.745 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 CG ARG A 13 11.187 1.657 2.880 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 CD ARG A 13 12.648 1.627 2.436 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 NE ARG A 13 13.414 2.695 3.082 0.00 0.00 -0.356 N ATOM 106 HE ARG A 13 13.095 2.866 4.033 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 CZ ARG A 13 14.773 2.666 3.050 0.00 0.00 +0.188 C ATOM 108 NH1 ARG A 13 15.473 1.924 2.253 0.00 0.00 -0.269 NA ATOM 109 HH1 ARG A 13 16.458 2.028 2.492 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 NH2 ARG A 13 15.330 3.523 3.927 0.00 0.00 -0.370 N ATOM 111 HH21 ARG A 13 14.835 4.409 3.941 0.00 0.00 +0.159 HD ATOM 112 HH22 ARG A 13 16.303 3.738 3.714 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 81 102 ENDBRANCH 78 81 ENDBRANCH 26 77 BRANCH 58 113 ATOM 113 N UNK A 2 -7.551 6.259 -0.162 0.00 0.00 -0.302 N ATOM 114 H UNK A 2 -7.465 6.280 0.848 0.00 0.00 +0.150 HD ATOM 115 C ARG A 1 -8.399 7.213 -0.702 0.00 0.00 +0.230 C ATOM 116 O ARG A 1 -8.929 7.097 -1.805 0.00 0.00 -0.274 OA BRANCH 115 117 ATOM 117 CA ARG A 1 -8.552 8.475 0.177 0.00 0.00 +0.138 C BRANCH 117 118 ATOM 118 N ARG A 1 -7.404 9.355 -0.111 0.00 0.00 -0.320 NA ATOM 119 H1 ARG A 1 -6.539 8.830 -0.010 0.00 0.00 +0.119 HD ATOM 120 H2 ARG A 1 -7.439 9.585 -1.112 0.00 0.00 +0.119 HD ENDBRANCH 117 118 BRANCH 117 121 ATOM 121 CB ARG A 1 -9.894 9.155 -0.099 0.00 0.00 +0.029 C BRANCH 121 122 ATOM 122 CG ARG A 1 -10.218 10.330 0.829 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 CD ARG A 1 -9.576 11.649 0.401 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 NE ARG A 1 -10.040 12.751 1.234 0.00 0.00 -0.356 N ATOM 125 HE ARG A 1 -9.463 12.903 2.057 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 CZ ARG A 1 -11.297 13.229 1.274 0.00 0.00 +0.188 C ATOM 127 NH1 ARG A 1 -11.753 13.979 2.227 0.00 0.00 -0.269 NA ATOM 128 HH1 ARG A 1 -11.024 14.134 2.919 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 NH2 ARG A 1 -12.102 12.942 0.232 0.00 0.00 -0.370 N ATOM 130 HH21 ARG A 1 -12.976 13.446 0.316 0.00 0.00 +0.159 HD ATOM 131 HH22 ARG A 1 -11.666 13.123 -0.667 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 117 121 ENDBRANCH 115 117 ENDBRANCH 58 113 BRANCH 1 132 ATOM 132 CB LEU A 5 -8.198 -4.519 0.031 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 CD1 LEU A 5 -8.617 -6.428 1.594 0.00 0.00 +0.007 C ATOM 134 CG LEU A 5 -8.618 -6.002 0.118 0.00 0.00 -0.015 C ATOM 135 CD2 LEU A 5 -9.997 -6.289 -0.469 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 BRANCH 42 136 ATOM 136 CB ARG A 8 -1.679 -6.690 1.609 0.00 0.00 +0.033 C BRANCH 136 137 ATOM 137 CG ARG A 8 -1.369 -8.190 1.486 0.00 0.00 +0.023 C BRANCH 137 138 ATOM 138 CD ARG A 8 -0.063 -8.617 2.139 0.00 0.00 +0.115 C BRANCH 138 139 ATOM 139 NE ARG A 8 0.240 -9.994 1.786 0.00 0.00 -0.356 N ATOM 140 HE ARG A 8 0.850 -10.094 0.981 0.00 0.00 +0.162 HD BRANCH 139 141 ATOM 141 CZ ARG A 8 0.272 -11.001 2.680 0.00 0.00 +0.188 C ATOM 142 NH1 ARG A 8 -0.499 -11.136 3.696 0.00 0.00 -0.269 NA ATOM 143 HH1 ARG A 8 -1.194 -10.391 3.681 0.00 0.00 +0.190 HD BRANCH 141 144 ATOM 144 NH2 ARG A 8 1.299 -11.851 2.500 0.00 0.00 -0.370 N ATOM 145 HH21 ARG A 8 1.387 -12.224 1.559 0.00 0.00 +0.159 HD ATOM 146 HH22 ARG A 8 1.191 -12.640 3.140 0.00 0.00 +0.159 HD ENDBRANCH 141 144 ENDBRANCH 139 141 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 42 136 BRANCH 68 147 ATOM 147 CB ARG A 4 -10.739 -0.853 0.611 0.00 0.00 +0.033 C BRANCH 147 148 ATOM 148 CG ARG A 4 -11.363 -1.893 1.555 0.00 0.00 +0.023 C BRANCH 148 149 ATOM 149 CD ARG A 4 -12.332 -2.874 0.898 0.00 0.00 +0.115 C BRANCH 149 150 ATOM 150 NE ARG A 4 -13.069 -3.607 1.923 0.00 0.00 -0.356 N ATOM 151 HE ARG A 4 -12.590 -3.711 2.812 0.00 0.00 +0.162 HD BRANCH 150 152 ATOM 152 CZ ARG A 4 -13.809 -4.690 1.581 0.00 0.00 +0.188 C ATOM 153 NH1 ARG A 4 -13.986 -5.092 0.374 0.00 0.00 -0.269 NA ATOM 154 HH1 ARG A 4 -14.557 -5.934 0.350 0.00 0.00 +0.190 HD BRANCH 152 155 ATOM 155 NH2 ARG A 4 -14.332 -5.310 2.657 0.00 0.00 -0.370 N ATOM 156 HH21 ARG A 4 -14.969 -6.074 2.449 0.00 0.00 +0.159 HD ATOM 157 HH22 ARG A 4 -14.751 -4.661 3.317 0.00 0.00 +0.159 HD ENDBRANCH 152 155 ENDBRANCH 150 152 ENDBRANCH 149 150 ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 68 147 BRANCH 63 158 ATOM 158 CB PHE A 3 -11.308 2.579 -1.379 0.00 0.00 +0.067 C BRANCH 158 159 ATOM 159 CG PHE A 3 -12.489 2.053 -0.600 0.00 0.00 -0.045 A ATOM 160 CD2 PHE A 3 -13.388 1.142 -1.171 0.00 0.00 +0.004 A ATOM 161 CE2 PHE A 3 -14.413 0.605 -0.394 0.00 0.00 +0.000 A ATOM 162 CZ PHE A 3 -14.571 0.991 0.936 0.00 0.00 +0.000 A ATOM 163 CE1 PHE A 3 -13.694 1.917 1.504 0.00 0.00 +0.000 A ATOM 164 CD1 PHE A 3 -12.665 2.450 0.734 0.00 0.00 +0.004 A ENDBRANCH 158 159 ENDBRANCH 63 158 BRANCH 38 165 ATOM 165 CB GLN A 9 2.815 -6.948 -0.035 0.00 0.00 +0.041 C BRANCH 165 166 ATOM 166 CG GLN A 9 3.517 -7.806 1.025 0.00 0.00 +0.098 C BRANCH 166 167 ATOM 167 CD GLN A 9 3.913 -9.124 0.400 0.00 0.00 +0.211 C ATOM 168 OE1 GLN A 9 4.637 -9.175 -0.592 0.00 0.00 -0.276 OA ATOM 169 NE2 GLN A 9 3.412 -10.259 0.950 0.00 0.00 -0.329 N ATOM 170 HE21 GLN A 9 3.829 -11.128 0.625 0.00 0.00 +0.145 HD ATOM 171 HE22 GLN A 9 2.907 -10.310 1.836 0.00 0.00 +0.145 HD ENDBRANCH 166 167 ENDBRANCH 165 166 ENDBRANCH 38 165 BRANCH 34 172 ATOM 172 CB LEU A 10 5.832 -4.673 -2.368 0.00 0.00 +0.034 C BRANCH 172 173 ATOM 173 CG LEU A 10 6.077 -6.169 -2.106 0.00 0.00 -0.015 C ATOM 174 CD2 LEU A 10 6.689 -6.454 -0.735 0.00 0.00 +0.007 C ATOM 175 CD1 LEU A 10 7.008 -6.741 -3.176 0.00 0.00 +0.007 C ENDBRANCH 172 173 ENDBRANCH 34 172 BRANCH 30 176 ATOM 176 CB ARG A 11 7.383 -2.953 0.708 0.00 0.00 +0.033 C BRANCH 176 177 ATOM 177 CG ARG A 11 8.712 -2.402 0.180 0.00 0.00 +0.023 C BRANCH 177 178 ATOM 178 CD ARG A 11 9.580 -1.805 1.287 0.00 0.00 +0.115 C BRANCH 178 179 ATOM 179 NE ARG A 11 10.970 -1.734 0.841 0.00 0.00 -0.356 N ATOM 180 HE ARG A 11 11.308 -0.781 0.799 0.00 0.00 +0.162 HD BRANCH 179 181 ATOM 181 CZ ARG A 11 11.897 -2.624 1.282 0.00 0.00 +0.188 C ATOM 182 NH1 ARG A 11 13.082 -2.318 1.668 0.00 0.00 -0.269 NA ATOM 183 HH1 ARG A 11 13.244 -1.311 1.620 0.00 0.00 +0.190 HD BRANCH 181 184 ATOM 184 NH2 ARG A 11 11.523 -3.921 1.279 0.00 0.00 -0.370 N ATOM 185 HH21 ARG A 11 11.294 -4.240 0.340 0.00 0.00 +0.159 HD ATOM 186 HH22 ARG A 11 12.285 -4.495 1.648 0.00 0.00 +0.159 HD ENDBRANCH 181 184 ENDBRANCH 179 181 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 176 177 ENDBRANCH 30 176 TORSDOF 50