REMARK Name = BDB053041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 1.430 -2.146 -4.824 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 1.104 -1.454 -6.172 0.00 0.00 +0.234 C ATOM 3 N TRP A 2 0.103 -0.497 -6.089 0.00 0.00 -0.302 N ATOM 4 H TRP A 2 -0.285 -0.314 -5.170 0.00 0.00 +0.150 HD ATOM 5 O UNK A 1 1.818 -1.553 -7.166 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA TRP A 2 0.026 0.597 -7.072 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C TRP A 2 0.880 1.829 -6.644 0.00 0.00 +0.234 C ATOM 8 N ALA A 3 1.679 1.601 -5.549 0.00 0.00 -0.303 N ATOM 9 H ALA A 3 1.956 0.637 -5.407 0.00 0.00 +0.149 HD ATOM 10 O TRP A 2 0.859 2.902 -7.243 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA ALA A 3 2.578 2.570 -4.930 0.00 0.00 +0.156 C ATOM 12 CB ALA A 3 1.785 3.671 -4.239 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 C ALA A 3 3.433 1.702 -3.962 0.00 0.00 +0.234 C ATOM 14 N GLN A 4 3.994 2.324 -2.871 0.00 0.00 -0.302 N ATOM 15 H GLN A 4 3.552 3.176 -2.558 0.00 0.00 +0.150 HD ATOM 16 O ALA A 3 3.620 0.503 -4.194 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA GLN A 4 4.588 1.508 -1.806 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C GLN A 4 3.431 1.038 -0.871 0.00 0.00 +0.234 C ATOM 19 N LEU A 5 3.825 0.375 0.276 0.00 0.00 -0.302 N ATOM 20 H LEU A 5 4.730 0.629 0.652 0.00 0.00 +0.150 HD ATOM 21 O GLN A 4 2.243 1.183 -1.170 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA LEU A 5 2.865 -0.016 1.311 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C LEU A 5 3.133 0.861 2.556 0.00 0.00 +0.234 C ATOM 24 N THR A 6 2.276 0.674 3.612 0.00 0.00 -0.300 N ATOM 25 H THR A 6 1.430 0.125 3.476 0.00 0.00 +0.150 HD ATOM 26 O LEU A 5 4.067 1.667 2.605 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA THR A 6 2.375 1.490 4.821 0.00 0.00 +0.187 C BRANCH 27 28 ATOM 28 C THR A 6 3.642 1.100 5.612 0.00 0.00 +0.237 C ATOM 29 N UNK A 7 4.412 2.171 6.010 0.00 0.00 -0.300 N ATOM 30 H UNK A 7 4.379 2.972 5.385 0.00 0.00 +0.150 HD ATOM 31 O THR A 6 3.919 -0.060 5.905 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C UNK A 7 5.740 1.996 6.621 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 C UNK A 7 5.668 1.529 8.088 0.00 0.00 +0.233 C ATOM 34 O UNK A 7 6.054 2.195 9.045 0.00 0.00 -0.274 OA ATOM 35 N UNK A 7 5.181 0.267 8.282 0.00 0.00 -0.328 N ATOM 36 H UNK A 7 5.025 -0.041 9.232 0.00 0.00 +0.145 HD ATOM 37 H UNK A 7 4.658 -0.193 7.537 0.00 0.00 +0.145 HD ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C UNK A 7 6.500 3.328 6.557 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 O UNK A 7 6.540 3.801 5.205 0.00 0.00 -0.393 OA ATOM 40 H UNK A 7 7.219 3.284 4.738 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 CB THR A 6 1.142 1.290 5.729 0.00 0.00 +0.141 C ATOM 42 CG2 THR A 6 1.076 2.302 6.867 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 OG1 THR A 6 -0.057 1.412 4.949 0.00 0.00 -0.390 OA ATOM 44 HG1 THR A 6 -0.144 2.361 4.692 0.00 0.00 +0.210 HD ENDBRANCH 41 43 ENDBRANCH 27 41 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 45 ATOM 45 CB LEU A 5 2.919 -1.525 1.607 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 CG LEU A 5 4.041 -2.027 2.544 0.00 0.00 -0.015 C ATOM 47 CD2 LEU A 5 5.446 -1.808 1.987 0.00 0.00 +0.007 C ATOM 48 CD1 LEU A 5 3.835 -3.515 2.845 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 22 45 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 49 ATOM 49 CB GLN A 4 5.664 2.325 -1.067 0.00 0.00 +0.041 C BRANCH 49 50 ATOM 50 CG GLN A 4 6.890 1.473 -0.708 0.00 0.00 +0.098 C BRANCH 50 51 ATOM 51 CD GLN A 4 7.766 1.170 -1.906 0.00 0.00 +0.211 C ATOM 52 OE1 GLN A 4 7.781 1.824 -2.940 0.00 0.00 -0.276 OA ATOM 53 NE2 GLN A 4 8.604 0.108 -1.732 0.00 0.00 -0.329 N ATOM 54 HE21 GLN A 4 9.179 -0.152 -2.526 0.00 0.00 +0.145 HD ATOM 55 HE22 GLN A 4 8.468 -0.583 -1.006 0.00 0.00 +0.145 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 17 49 ENDBRANCH 14 17 ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 56 ATOM 56 CB TRP A 2 -1.425 1.003 -7.369 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 CG TRP A 2 -2.189 1.569 -6.200 0.00 0.00 -0.020 A ATOM 58 CD2 TRP A 2 -3.263 0.958 -5.474 0.00 0.00 +0.003 A ATOM 59 CE2 TRP A 2 -3.728 1.893 -4.549 0.00 0.00 +0.047 A ATOM 60 CZ2 TRP A 2 -4.835 1.667 -3.722 0.00 0.00 +0.026 A ATOM 61 CH2 TRP A 2 -5.464 0.426 -3.807 0.00 0.00 +0.002 A ATOM 62 CZ3 TRP A 2 -5.005 -0.542 -4.692 0.00 0.00 +0.001 A ATOM 63 NE1 TRP A 2 -2.910 2.995 -4.639 0.00 0.00 -0.360 N ATOM 64 HE1 TRP A 2 -2.969 3.808 -4.043 0.00 0.00 +0.165 HD ATOM 65 CE3 TRP A 2 -3.911 -0.294 -5.535 0.00 0.00 +0.010 A ATOM 66 CD1 TRP A 2 -2.019 2.829 -5.660 0.00 0.00 +0.087 A ENDBRANCH 56 57 ENDBRANCH 6 56 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 68 ATOM 67 C UNK A 1 -0.649 -3.417 -4.321 0.00 0.00 +0.234 C ATOM 68 N UNK A 1 0.239 -2.407 -4.014 0.00 0.00 -0.302 N ATOM 69 H UNK A 1 0.270 -2.107 -3.042 0.00 0.00 +0.150 HD ATOM 70 O UNK A 1 -0.590 -4.058 -5.362 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C UNK A 1 -1.604 -3.769 -3.162 0.00 0.00 +0.159 C BRANCH 71 72 ATOM 72 N UNK A 1 -2.102 -2.566 -2.482 0.00 0.00 -0.302 N ATOM 73 H UNK A 1 -2.568 -1.864 -3.040 0.00 0.00 +0.150 HD ATOM 74 C UNK A 1 -2.113 -2.487 -1.100 0.00 0.00 +0.234 C ATOM 75 O UNK A 1 -1.660 -3.398 -0.405 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C UNK A 1 -2.851 -1.261 -0.494 0.00 0.00 +0.159 C BRANCH 76 77 ATOM 77 N UNK A 1 -2.795 -1.286 0.971 0.00 0.00 -0.302 N ATOM 78 H UNK A 1 -3.661 -1.068 1.465 0.00 0.00 +0.150 HD ATOM 79 C UNK A 1 -1.635 -1.064 1.688 0.00 0.00 +0.234 C ATOM 80 O UNK A 1 -0.541 -0.875 1.158 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C UNK A 1 -1.826 -0.889 3.212 0.00 0.00 +0.163 C BRANCH 81 82 ATOM 82 N UNK A 1 -2.257 0.492 3.466 0.00 0.00 -0.302 N ATOM 83 H UNK A 1 -1.556 1.115 3.872 0.00 0.00 +0.150 HD ATOM 84 C UNK A 1 -3.500 0.982 3.161 0.00 0.00 +0.236 C ATOM 85 O UNK A 1 -4.373 0.262 2.669 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C UNK A 1 -3.700 2.494 3.420 0.00 0.00 +0.187 C BRANCH 86 87 ATOM 87 N UNK A 1 -2.857 3.295 2.526 0.00 0.00 -0.300 N ATOM 88 H UNK A 1 -3.329 3.719 1.731 0.00 0.00 +0.150 HD ATOM 89 C UNK A 1 -1.632 3.849 2.836 0.00 0.00 +0.234 C ATOM 90 O UNK A 1 -0.995 3.514 3.829 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 C UNK A 1 -1.079 4.770 1.707 0.00 0.00 +0.159 C BRANCH 91 92 ATOM 92 N UNK A 1 -2.162 5.385 0.932 0.00 0.00 -0.304 N ATOM 93 H UNK A 1 -2.298 5.059 -0.020 0.00 0.00 +0.149 HD ATOM 94 C UNK A 0 -2.994 6.349 1.449 0.00 0.00 +0.211 C ATOM 95 O UNK A 0 -2.951 6.720 2.618 0.00 0.00 -0.276 OA ATOM 96 C UNK A 0 -3.997 6.896 0.474 0.00 0.00 +0.109 C ENDBRANCH 91 92 BRANCH 91 97 ATOM 97 C UNK A 1 -0.044 5.801 2.192 0.00 0.00 +0.034 C BRANCH 97 98 ATOM 98 C UNK A 1 1.384 5.611 1.638 0.00 0.00 -0.015 C ATOM 99 C UNK A 1 2.011 4.301 2.107 0.00 0.00 +0.007 C ATOM 100 C UNK A 1 1.454 5.739 0.113 0.00 0.00 +0.007 C ENDBRANCH 97 98 ENDBRANCH 91 97 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 101 ATOM 101 C UNK A 1 -5.187 2.865 3.187 0.00 0.00 +0.141 C ATOM 102 C UNK A 1 -5.564 4.148 3.924 0.00 0.00 +0.040 C BRANCH 101 103 ATOM 103 O UNK A 1 -5.456 3.068 1.773 0.00 0.00 -0.390 OA ATOM 104 H UNK A 1 -6.414 3.264 1.727 0.00 0.00 +0.210 HD ENDBRANCH 101 103 ENDBRANCH 86 101 ENDBRANCH 84 86 ENDBRANCH 81 82 BRANCH 81 105 ATOM 105 C UNK A 1 -2.710 -1.949 3.886 0.00 0.00 +0.067 C BRANCH 105 106 ATOM 106 C UNK A 1 -1.949 -3.213 4.208 0.00 0.00 -0.045 A ATOM 107 C UNK A 1 -1.768 -4.207 3.236 0.00 0.00 +0.004 A ATOM 108 C UNK A 1 -1.045 -5.362 3.535 0.00 0.00 +0.000 A ATOM 109 C UNK A 1 -0.491 -5.534 4.802 0.00 0.00 +0.000 A ATOM 110 C UNK A 1 -0.661 -4.549 5.773 0.00 0.00 +0.000 A ATOM 111 C UNK A 1 -1.384 -3.393 5.479 0.00 0.00 +0.004 A ENDBRANCH 105 106 ENDBRANCH 81 105 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 112 ATOM 112 C UNK A 1 -2.479 0.118 -1.069 0.00 0.00 +0.043 C BRANCH 112 113 ATOM 113 C UNK A 1 -3.431 1.186 -0.526 0.00 0.00 +0.123 C BRANCH 113 114 ATOM 114 C UNK A 1 -3.079 2.604 -0.873 0.00 0.00 +0.305 C ATOM 115 O UNK A 1 -2.081 2.983 -1.465 0.00 0.00 -0.251 OA BRANCH 114 116 ATOM 116 O UNK A 1 -3.975 3.486 -0.368 0.00 0.00 -0.481 OA ATOM 117 H UNK A 1 -4.678 3.079 0.201 0.00 0.00 +0.295 HD ENDBRANCH 114 116 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 76 112 ENDBRANCH 74 76 ENDBRANCH 71 72 BRANCH 71 118 ATOM 118 C UNK A 1 -2.729 -4.735 -3.557 0.00 0.00 +0.032 C BRANCH 118 119 ATOM 119 C UNK A 1 -3.657 -4.241 -4.675 0.00 0.00 +0.004 C BRANCH 119 120 ATOM 120 C UNK A 1 -4.724 -5.291 -5.008 0.00 0.00 +0.019 C BRANCH 120 121 ATOM 121 C UNK A 1 -5.454 -5.005 -6.321 0.00 0.00 +0.104 C BRANCH 121 124 ATOM 122 C UNK A 1 -8.206 -2.428 -5.895 0.00 0.00 +0.109 C ATOM 123 C UNK A 1 -7.528 -3.770 -5.806 0.00 0.00 +0.210 C ATOM 124 N UNK A 1 -6.239 -3.788 -6.287 0.00 0.00 -0.316 N ATOM 125 H UNK A 1 -5.857 -2.960 -6.723 0.00 0.00 +0.149 HD ATOM 126 O UNK A 1 -8.095 -4.751 -5.333 0.00 0.00 -0.276 OA ENDBRANCH 121 124 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 71 118 ENDBRANCH 67 71 ENDBRANCH 1 68 BRANCH 1 127 ATOM 127 C UNK A 1 2.380 -3.338 -5.022 0.00 0.00 +0.067 C BRANCH 127 128 ATOM 128 C UNK A 1 3.051 -3.790 -3.743 0.00 0.00 -0.045 A ATOM 129 C UNK A 1 4.114 -3.046 -3.206 0.00 0.00 +0.007 A ATOM 130 C UNK A 1 4.760 -3.479 -2.047 0.00 0.00 +0.045 A ATOM 131 C UNK A 1 4.338 -4.645 -1.419 0.00 0.00 +0.117 A ATOM 132 C UNK A 1 3.273 -5.382 -1.926 0.00 0.00 +0.045 A ATOM 133 C UNK A 1 2.629 -4.955 -3.090 0.00 0.00 +0.007 A BRANCH 131 134 ATOM 134 O UNK A 1 5.014 -5.042 -0.306 0.00 0.00 -0.507 OA ATOM 135 H UNK A 1 4.544 -5.798 0.083 0.00 0.00 +0.292 HD ENDBRANCH 131 134 ENDBRANCH 127 128 ENDBRANCH 1 127 TORSDOF 53