REMARK Name = BDB053043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 2 -2.212 -3.039 -4.737 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 1 -2.980 -0.855 -5.708 0.00 0.00 +0.234 C ATOM 3 N TYR A 2 -3.090 -1.850 -4.769 0.00 0.00 -0.302 N ATOM 4 H TYR A 2 -3.966 -1.940 -4.270 0.00 0.00 +0.150 HD ATOM 5 O UNK A 1 -1.995 -0.735 -6.430 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -4.100 0.205 -5.673 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C UNK A 1 -3.427 1.925 -4.036 0.00 0.00 +0.234 C ATOM 8 N UNK A 1 -3.399 1.441 -5.318 0.00 0.00 -0.302 N ATOM 9 H UNK A 1 -2.611 1.646 -5.928 0.00 0.00 +0.150 HD ATOM 10 O UNK A 1 -4.310 1.562 -3.252 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -2.292 2.890 -3.590 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N UNK A 1 -1.855 2.333 -2.299 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 -1.794 1.317 -2.275 0.00 0.00 +0.150 HD ATOM 14 C UNK A 1 -2.175 2.952 -1.104 0.00 0.00 +0.234 C ATOM 15 O UNK A 1 -2.451 4.148 -1.028 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 1 -2.107 2.022 0.127 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 N UNK A 1 -2.044 2.799 1.355 0.00 0.00 -0.302 N ATOM 18 H UNK A 1 -2.650 3.622 1.411 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 -1.516 2.297 2.525 0.00 0.00 +0.236 C ATOM 20 O UNK A 1 -0.675 1.400 2.525 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C UNK A 1 -2.100 2.944 3.803 0.00 0.00 +0.187 C BRANCH 21 22 ATOM 22 N UNK A 1 -1.584 2.276 4.997 0.00 0.00 -0.300 N ATOM 23 H UNK A 1 -1.119 2.834 5.702 0.00 0.00 +0.150 HD ATOM 24 C UNK A 1 -2.068 1.030 5.363 0.00 0.00 +0.234 C ATOM 25 O UNK A 1 -2.801 0.359 4.645 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C UNK A 1 -1.552 0.568 6.745 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 N UNK A 1 -2.530 -0.299 7.375 0.00 0.00 -0.304 N ATOM 28 H UNK A 1 -2.378 -1.300 7.391 0.00 0.00 +0.149 HD ATOM 29 C UNK A 0 -3.652 0.234 7.962 0.00 0.00 +0.211 C ATOM 30 O UNK A 0 -3.911 1.435 7.947 0.00 0.00 -0.276 OA ATOM 31 C UNK A 0 -4.570 -0.784 8.588 0.00 0.00 +0.109 C ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C UNK A 1 -0.187 -0.114 6.578 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 C UNK A 1 0.542 -0.388 7.909 0.00 0.00 -0.015 C ATOM 34 C UNK A 1 1.781 -1.254 7.663 0.00 0.00 +0.007 C ATOM 35 C UNK A 1 0.958 0.906 8.614 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C UNK A 1 -1.889 4.473 3.866 0.00 0.00 +0.141 C ATOM 37 C UNK A 1 -0.434 4.905 3.731 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 O UNK A 1 -2.655 5.134 2.858 0.00 0.00 -0.390 OA ATOM 39 H UNK A 1 -3.586 5.155 3.145 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 21 36 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 40 ATOM 40 C UNK A 1 -3.265 1.006 0.157 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 1 -4.584 1.532 0.690 0.00 0.00 -0.045 A ATOM 42 C UNK A 1 -5.084 1.055 1.909 0.00 0.00 +0.004 A ATOM 43 C UNK A 1 -6.290 1.532 2.418 0.00 0.00 +0.000 A ATOM 44 C UNK A 1 -7.011 2.495 1.715 0.00 0.00 +0.000 A ATOM 45 C UNK A 1 -6.530 2.966 0.496 0.00 0.00 +0.000 A ATOM 46 C UNK A 1 -5.325 2.488 -0.018 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 16 40 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 47 ATOM 47 C UNK A 1 -1.127 2.953 -4.579 0.00 0.00 +0.032 C BRANCH 47 48 ATOM 48 C UNK A 1 -0.016 3.925 -4.189 0.00 0.00 +0.004 C BRANCH 48 49 ATOM 49 C UNK A 1 1.064 4.062 -5.280 0.00 0.00 +0.019 C BRANCH 49 50 ATOM 50 C UNK A 1 1.884 2.788 -5.492 0.00 0.00 +0.104 C BRANCH 50 53 ATOM 51 C UNK A 1 0.510 0.740 -8.360 0.00 0.00 +0.109 C ATOM 52 C UNK A 1 1.317 1.816 -7.681 0.00 0.00 +0.210 C ATOM 53 N UNK A 1 1.205 1.805 -6.309 0.00 0.00 -0.316 N ATOM 54 H UNK A 1 1.059 0.880 -5.898 0.00 0.00 +0.149 HD ATOM 55 O UNK A 1 2.002 2.620 -8.314 0.00 0.00 -0.276 OA ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 11 47 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 56 ATOM 56 C UNK A 1 -4.801 0.313 -7.027 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C UNK A 1 -5.777 1.441 -7.133 0.00 0.00 +0.038 A ATOM 58 N UNK A 1 -6.407 2.048 -6.068 0.00 0.00 -0.348 N ATOM 59 H UNK A 1 -6.276 1.842 -5.085 0.00 0.00 +0.166 HD ATOM 60 C UNK A 1 -7.228 3.019 -6.566 0.00 0.00 +0.196 A ATOM 61 N UNK A 1 -7.153 3.086 -7.875 0.00 0.00 -0.244 NA ATOM 62 C UNK A 1 -6.261 2.112 -8.240 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 6 56 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 63 ATOM 63 C TYR A 2 -0.765 -2.791 -4.217 0.00 0.00 +0.234 C ATOM 64 N TRP A 3 -0.587 -1.603 -3.541 0.00 0.00 -0.302 N ATOM 65 H TRP A 3 -1.298 -0.904 -3.684 0.00 0.00 +0.150 HD ATOM 66 O TYR A 2 0.100 -3.661 -4.268 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 CA TRP A 3 0.609 -1.283 -2.742 0.00 0.00 +0.163 C BRANCH 67 68 ATOM 68 C TRP A 3 1.861 -0.934 -3.614 0.00 0.00 +0.234 C ATOM 69 N ALA A 4 3.006 -0.636 -2.895 0.00 0.00 -0.303 N ATOM 70 H ALA A 4 2.909 -0.399 -1.906 0.00 0.00 +0.149 HD ATOM 71 O TRP A 3 1.807 -0.843 -4.840 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA ALA A 4 4.350 -0.478 -3.478 0.00 0.00 +0.156 C ATOM 73 CB ALA A 4 4.486 0.775 -4.330 0.00 0.00 +0.038 C BRANCH 72 74 ATOM 74 C ALA A 4 5.443 -0.468 -2.366 0.00 0.00 +0.234 C ATOM 75 N GLN A 5 5.130 -1.241 -1.278 0.00 0.00 -0.302 N ATOM 76 H GLN A 5 4.328 -1.858 -1.404 0.00 0.00 +0.150 HD ATOM 77 O ALA A 4 6.517 0.108 -2.486 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 CA GLN A 5 5.952 -1.504 -0.079 0.00 0.00 +0.159 C BRANCH 78 79 ATOM 79 C GLN A 5 4.859 -2.133 0.836 0.00 0.00 +0.234 C ATOM 80 N LEU A 6 4.287 -1.304 1.796 0.00 0.00 -0.302 N ATOM 81 H LEU A 6 4.739 -0.414 1.927 0.00 0.00 +0.150 HD ATOM 82 O GLN A 5 4.344 -3.213 0.540 0.00 0.00 -0.274 OA BRANCH 80 83 ATOM 83 CA LEU A 6 2.818 -1.192 1.785 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 C LEU A 6 2.612 0.107 0.938 0.00 0.00 +0.234 C ATOM 85 N THR A 7 2.690 1.288 1.634 0.00 0.00 -0.300 N ATOM 86 H THR A 7 2.298 1.330 2.571 0.00 0.00 +0.150 HD ATOM 87 O LEU A 6 2.672 0.074 -0.291 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 CA THR A 7 2.916 2.590 0.974 0.00 0.00 +0.187 C BRANCH 88 89 ATOM 89 C THR A 7 3.604 3.424 2.056 0.00 0.00 +0.237 C ATOM 90 N UNK A 8 4.929 3.720 1.809 0.00 0.00 -0.300 N ATOM 91 H UNK A 8 5.197 3.739 0.830 0.00 0.00 +0.150 HD ATOM 92 O THR A 7 3.050 3.686 3.126 0.00 0.00 -0.274 OA BRANCH 90 93 ATOM 93 C UNK A 8 5.638 4.720 2.622 0.00 0.00 +0.184 C BRANCH 93 94 ATOM 94 C UNK A 8 5.847 4.292 4.085 0.00 0.00 +0.233 C ATOM 95 O UNK A 8 6.040 5.070 5.015 0.00 0.00 -0.274 OA ATOM 96 N UNK A 8 6.011 2.944 4.280 0.00 0.00 -0.328 N ATOM 97 H UNK A 8 5.587 2.333 3.594 0.00 0.00 +0.145 HD ATOM 98 H UNK A 8 5.999 2.652 5.248 0.00 0.00 +0.145 HD ENDBRANCH 93 94 BRANCH 93 99 ATOM 99 C UNK A 8 5.010 6.117 2.527 0.00 0.00 +0.187 C BRANCH 99 100 ATOM 100 O UNK A 8 5.048 6.545 1.160 0.00 0.00 -0.393 OA ATOM 101 H UNK A 8 4.602 7.417 1.133 0.00 0.00 +0.209 HD ENDBRANCH 99 100 ENDBRANCH 93 99 ENDBRANCH 90 93 ENDBRANCH 88 89 BRANCH 88 102 ATOM 102 CB THR A 7 1.619 3.250 0.475 0.00 0.00 +0.141 C ATOM 103 CG2 THR A 7 1.722 4.763 0.289 0.00 0.00 +0.040 C BRANCH 102 104 ATOM 104 OG1 THR A 7 1.255 2.692 -0.795 0.00 0.00 -0.390 OA ATOM 105 HG1 THR A 7 0.413 3.101 -1.048 0.00 0.00 +0.210 HD ENDBRANCH 102 104 ENDBRANCH 88 102 ENDBRANCH 85 88 ENDBRANCH 83 84 BRANCH 83 106 ATOM 106 CB LEU A 6 2.215 -1.172 3.188 0.00 0.00 +0.034 C BRANCH 106 107 ATOM 107 CG LEU A 6 2.155 -2.534 3.919 0.00 0.00 -0.015 C ATOM 108 CD2 LEU A 6 3.533 -3.085 4.285 0.00 0.00 +0.007 C ATOM 109 CD1 LEU A 6 1.341 -3.594 3.174 0.00 0.00 +0.007 C ENDBRANCH 106 107 ENDBRANCH 83 106 ENDBRANCH 80 83 ENDBRANCH 78 79 BRANCH 78 110 ATOM 110 CB GLN A 5 6.671 -0.262 0.483 0.00 0.00 +0.041 C BRANCH 110 111 ATOM 111 CG GLN A 5 7.463 -0.538 1.773 0.00 0.00 +0.098 C BRANCH 111 112 ATOM 112 CD GLN A 5 8.869 -1.044 1.511 0.00 0.00 +0.211 C ATOM 113 OE1 GLN A 5 9.380 -1.154 0.405 0.00 0.00 -0.276 OA ATOM 114 NE2 GLN A 5 9.571 -1.360 2.640 0.00 0.00 -0.329 N ATOM 115 HE21 GLN A 5 9.197 -1.262 3.575 0.00 0.00 +0.145 HD ATOM 116 HE22 GLN A 5 10.548 -1.593 2.533 0.00 0.00 +0.145 HD ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 78 110 ENDBRANCH 75 78 ENDBRANCH 72 74 ENDBRANCH 69 72 ENDBRANCH 67 68 BRANCH 67 117 ATOM 117 CB TRP A 3 0.916 -2.356 -1.672 0.00 0.00 +0.069 C BRANCH 117 118 ATOM 118 CG TRP A 3 -0.195 -2.530 -0.671 0.00 0.00 -0.020 A ATOM 119 CD2 TRP A 3 -1.050 -3.670 -0.517 0.00 0.00 +0.003 A ATOM 120 CE2 TRP A 3 -1.921 -3.406 0.539 0.00 0.00 +0.047 A ATOM 121 CZ2 TRP A 3 -2.912 -4.304 0.945 0.00 0.00 +0.026 A ATOM 122 CH2 TRP A 3 -3.009 -5.518 0.262 0.00 0.00 +0.002 A ATOM 123 CZ3 TRP A 3 -2.139 -5.823 -0.780 0.00 0.00 +0.001 A ATOM 124 NE1 TRP A 3 -1.599 -2.160 1.027 0.00 0.00 -0.360 N ATOM 125 HE1 TRP A 3 -2.049 -1.721 1.820 0.00 0.00 +0.165 HD ATOM 126 CE3 TRP A 3 -1.150 -4.915 -1.173 0.00 0.00 +0.010 A ATOM 127 CD1 TRP A 3 -0.570 -1.624 0.305 0.00 0.00 +0.087 A ENDBRANCH 117 118 ENDBRANCH 67 117 ENDBRANCH 64 67 ENDBRANCH 1 63 BRANCH 1 128 ATOM 128 CB TYR A 2 -2.226 -3.827 -6.067 0.00 0.00 +0.067 C BRANCH 128 129 ATOM 129 CG TYR A 2 -2.348 -5.343 -6.030 0.00 0.00 -0.045 A ATOM 130 CD2 TYR A 2 -2.506 -6.013 -7.260 0.00 0.00 +0.007 A ATOM 131 CE2 TYR A 2 -2.700 -7.396 -7.304 0.00 0.00 +0.045 A ATOM 132 CZ TYR A 2 -2.742 -8.121 -6.121 0.00 0.00 +0.117 A ATOM 133 CE1 TYR A 2 -2.563 -7.486 -4.900 0.00 0.00 +0.045 A ATOM 134 CD1 TYR A 2 -2.358 -6.106 -4.859 0.00 0.00 +0.007 A BRANCH 132 135 ATOM 135 OH TYR A 2 -2.962 -9.461 -6.203 0.00 0.00 -0.507 OA ATOM 136 HH TYR A 2 -2.928 -9.844 -5.311 0.00 0.00 +0.292 HD ENDBRANCH 132 135 ENDBRANCH 128 129 ENDBRANCH 1 128 TORSDOF 51