REMARK Name = BDB053040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 4 -0.406 -2.501 -6.050 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TYR A 4 -0.674 -3.264 -4.731 0.00 0.00 +0.234 C ATOM 3 N TRP A 5 0.424 -3.828 -4.119 0.00 0.00 -0.302 N ATOM 4 H TRP A 5 1.306 -3.308 -4.192 0.00 0.00 +0.150 HD ATOM 5 O TYR A 4 -1.817 -3.343 -4.276 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA TRP A 5 0.261 -4.734 -2.973 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C TRP A 5 0.260 -4.047 -1.579 0.00 0.00 +0.234 C ATOM 8 N ALA A 6 -0.197 -4.880 -0.564 0.00 0.00 -0.303 N ATOM 9 H ALA A 6 -0.306 -5.866 -0.758 0.00 0.00 +0.149 HD ATOM 10 O TRP A 5 0.708 -2.916 -1.385 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA ALA A 6 -0.071 -4.540 0.859 0.00 0.00 +0.156 C ATOM 12 CB ALA A 6 -1.414 -4.112 1.433 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 C ALA A 6 0.407 -5.827 1.582 0.00 0.00 +0.234 C ATOM 14 N GLN A 7 1.495 -5.854 2.393 0.00 0.00 -0.302 N ATOM 15 H GLN A 7 1.696 -6.796 2.700 0.00 0.00 +0.150 HD ATOM 16 O ALA A 6 -0.186 -6.904 1.411 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA GLN A 7 2.435 -4.787 2.787 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C GLN A 7 3.056 -4.264 1.470 0.00 0.00 +0.234 C ATOM 19 N LEU A 8 3.106 -2.923 1.228 0.00 0.00 -0.302 N ATOM 20 H LEU A 8 2.760 -2.722 0.285 0.00 0.00 +0.150 HD ATOM 21 O GLN A 7 3.383 -5.038 0.561 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA LEU A 8 3.206 -1.787 2.146 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C LEU A 8 1.874 -1.484 2.891 0.00 0.00 +0.234 C ATOM 24 N THR A 9 1.979 -0.540 3.885 0.00 0.00 -0.300 N ATOM 25 H THR A 9 2.905 -0.206 4.115 0.00 0.00 +0.150 HD ATOM 26 O LEU A 8 0.828 -2.051 2.595 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA THR A 9 0.894 -0.070 4.777 0.00 0.00 +0.187 C BRANCH 27 28 ATOM 28 C THR A 9 1.226 -0.513 6.218 0.00 0.00 +0.237 C ATOM 29 N UNK A 10 1.808 0.479 6.977 0.00 0.00 -0.300 N ATOM 30 H UNK A 10 2.130 1.333 6.541 0.00 0.00 +0.150 HD ATOM 31 O THR A 9 1.036 -1.650 6.650 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C UNK A 10 2.073 0.322 8.409 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 C UNK A 10 2.133 1.746 8.981 0.00 0.00 +0.233 C ATOM 34 O UNK A 10 3.079 2.508 8.790 0.00 0.00 -0.274 OA ATOM 35 N UNK A 10 0.993 2.179 9.601 0.00 0.00 -0.328 N ATOM 36 H UNK A 10 0.310 1.503 9.927 0.00 0.00 +0.145 HD ATOM 37 H UNK A 10 1.034 3.048 10.108 0.00 0.00 +0.145 HD ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C UNK A 10 3.397 -0.404 8.695 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 O UNK A 10 3.525 -0.662 10.096 0.00 0.00 -0.393 OA ATOM 40 H UNK A 10 4.473 -0.543 10.307 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 9 -0.573 -0.417 4.410 0.00 0.00 +0.141 C ATOM 42 CG2 THR A 9 -1.578 -0.062 5.510 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 OG1 THR A 9 -0.920 0.296 3.214 0.00 0.00 -0.390 OA ATOM 44 HG1 THR A 9 -1.725 0.833 3.356 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 8 3.681 -0.539 1.367 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 CG LEU A 8 5.107 -0.556 0.785 0.00 0.00 -0.015 C ATOM 47 CD2 LEU A 8 6.162 -0.403 1.885 0.00 0.00 +0.007 C ATOM 48 CD1 LEU A 8 5.443 -1.768 -0.084 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 7 3.497 -5.404 3.731 0.00 0.00 +0.041 C BRANCH 49 50 ATOM 50 CG GLN A 7 4.451 -4.414 4.401 0.00 0.00 +0.098 C BRANCH 50 51 ATOM 51 CD GLN A 7 3.814 -3.366 5.292 0.00 0.00 +0.211 C ATOM 52 OE1 GLN A 7 4.196 -2.196 5.291 0.00 0.00 -0.276 OA ATOM 53 NE2 GLN A 7 2.786 -3.775 6.075 0.00 0.00 -0.329 N ATOM 54 HE21 GLN A 7 2.281 -3.060 6.614 0.00 0.00 +0.145 HD ATOM 55 HE22 GLN A 7 2.463 -4.725 6.141 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 5 1.363 -5.822 -2.983 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 CG TRP A 5 0.845 -7.215 -3.209 0.00 0.00 -0.020 A ATOM 58 CD2 TRP A 5 1.317 -8.391 -2.541 0.00 0.00 +0.003 A ATOM 59 CE2 TRP A 5 0.519 -9.460 -2.960 0.00 0.00 +0.047 A ATOM 60 CZ2 TRP A 5 0.685 -10.765 -2.475 0.00 0.00 +0.026 A ATOM 61 CH2 TRP A 5 1.710 -10.983 -1.546 0.00 0.00 +0.002 A ATOM 62 CZ3 TRP A 5 2.531 -9.941 -1.126 0.00 0.00 +0.001 A ATOM 63 NE1 TRP A 5 -0.351 -8.966 -3.901 0.00 0.00 -0.360 N ATOM 64 HE1 TRP A 5 -1.027 -9.524 -4.398 0.00 0.00 +0.165 HD ATOM 65 CE3 TRP A 5 2.347 -8.648 -1.608 0.00 0.00 +0.010 A ATOM 66 CD1 TRP A 5 -0.148 -7.623 -4.076 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 HIS A 3 1.276 -0.718 -5.522 0.00 0.00 +0.234 C ATOM 68 N TYR A 4 0.004 -1.101 -5.873 0.00 0.00 -0.302 N ATOM 69 H TYR A 4 -0.735 -0.413 -5.811 0.00 0.00 +0.150 HD ATOM 70 O HIS A 3 2.136 -1.514 -5.134 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 CA HIS A 3 1.559 0.793 -5.718 0.00 0.00 +0.165 C BRANCH 71 73 ATOM 72 C GLU A 2 1.234 2.596 -4.048 0.00 0.00 +0.234 C ATOM 73 N HIS A 3 1.815 1.398 -4.406 0.00 0.00 -0.302 N ATOM 74 H HIS A 3 2.602 1.035 -3.886 0.00 0.00 +0.150 HD ATOM 75 O GLU A 2 0.415 3.152 -4.789 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 CA GLU A 2 1.752 3.308 -2.766 0.00 0.00 +0.159 C BRANCH 76 78 ATOM 77 C UNK A 1 1.132 5.374 -1.532 0.00 0.00 +0.234 C ATOM 78 N GLU A 2 0.789 4.336 -2.362 0.00 0.00 -0.302 N ATOM 79 H GLU A 2 -0.074 4.421 -2.915 0.00 0.00 +0.150 HD ATOM 80 O UNK A 1 2.247 5.434 -0.996 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 C UNK A 1 0.092 6.527 -1.410 0.00 0.00 +0.163 C BRANCH 81 83 ATOM 82 C UNK A 1 -2.140 5.592 -1.985 0.00 0.00 +0.234 C ATOM 83 N UNK A 1 -1.272 6.127 -1.073 0.00 0.00 -0.302 N ATOM 84 H UNK A 1 -1.501 6.056 -0.086 0.00 0.00 +0.150 HD ATOM 85 O UNK A 1 -1.822 5.403 -3.159 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C UNK A 1 -3.581 5.323 -1.471 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 N UNK A 1 -3.791 5.496 -0.021 0.00 0.00 -0.302 N ATOM 88 H UNK A 1 -4.215 6.357 0.291 0.00 0.00 +0.150 HD ATOM 89 C UNK A 1 -3.419 4.522 0.871 0.00 0.00 +0.234 C ATOM 90 O UNK A 1 -2.759 3.555 0.483 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 C UNK A 1 -3.754 4.742 2.376 0.00 0.00 +0.159 C BRANCH 91 92 ATOM 92 N UNK A 1 -2.499 4.672 3.123 0.00 0.00 -0.304 N ATOM 93 H UNK A 1 -1.809 5.385 2.920 0.00 0.00 +0.149 HD ATOM 94 C UNK A 0 -2.023 3.488 3.635 0.00 0.00 +0.211 C ATOM 95 O UNK A 0 -2.637 2.425 3.604 0.00 0.00 -0.276 OA ATOM 96 C UNK A 0 -0.661 3.611 4.265 0.00 0.00 +0.109 C ENDBRANCH 91 92 BRANCH 91 97 ATOM 97 C UNK A 1 -4.509 6.034 2.725 0.00 0.00 +0.034 C BRANCH 97 98 ATOM 98 C UNK A 1 -4.769 6.244 4.235 0.00 0.00 -0.015 C ATOM 99 C UNK A 1 -5.563 5.101 4.867 0.00 0.00 +0.007 C ATOM 100 C UNK A 1 -5.502 7.563 4.470 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 -4.556 6.240 -2.245 0.00 0.00 +0.032 C BRANCH 101 102 ATOM 102 C UNK A 1 -5.944 5.607 -2.417 0.00 0.00 +0.004 C BRANCH 102 103 ATOM 103 C UNK A 1 -6.222 5.159 -3.859 0.00 0.00 +0.019 C BRANCH 103 104 ATOM 104 C UNK A 1 -5.279 4.052 -4.324 0.00 0.00 +0.104 C BRANCH 104 107 ATOM 105 C UNK A 1 -4.521 1.375 -5.279 0.00 0.00 +0.109 C ATOM 106 C UNK A 1 -5.129 2.414 -6.188 0.00 0.00 +0.210 C ATOM 107 N UNK A 1 -5.657 3.539 -5.620 0.00 0.00 -0.316 N ATOM 108 H UNK A 1 -5.962 4.204 -6.321 0.00 0.00 +0.149 HD ATOM 109 O UNK A 1 -5.185 2.241 -7.411 0.00 0.00 -0.276 OA ENDBRANCH 104 107 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 86 101 ENDBRANCH 82 86 ENDBRANCH 81 83 BRANCH 81 110 ATOM 110 C UNK A 1 0.585 7.673 -0.492 0.00 0.00 +0.067 C BRANCH 110 111 ATOM 111 C UNK A 1 0.348 7.505 1.000 0.00 0.00 -0.045 A ATOM 112 C UNK A 1 -0.691 8.209 1.629 0.00 0.00 +0.004 A ATOM 113 C UNK A 1 -0.878 8.103 3.008 0.00 0.00 +0.000 A ATOM 114 C UNK A 1 -0.031 7.297 3.765 0.00 0.00 +0.000 A ATOM 115 C UNK A 1 1.001 6.593 3.150 0.00 0.00 +0.000 A ATOM 116 C UNK A 1 1.177 6.676 1.771 0.00 0.00 +0.004 A ENDBRANCH 110 111 ENDBRANCH 81 110 ENDBRANCH 77 81 ENDBRANCH 76 78 BRANCH 76 117 ATOM 117 CB GLU A 2 2.159 2.384 -1.623 0.00 0.00 +0.043 C BRANCH 117 118 ATOM 118 CG GLU A 2 1.046 1.478 -1.120 0.00 0.00 +0.123 C BRANCH 118 119 ATOM 119 CD GLU A 2 0.008 2.213 -0.324 0.00 0.00 +0.305 C ATOM 120 OE1 GLU A 2 0.174 2.667 0.800 0.00 0.00 -0.251 OA BRANCH 119 121 ATOM 121 OE2 GLU A 2 -1.155 2.328 -0.995 0.00 0.00 -0.481 OA ATOM 122 HE2 GLU A 2 -1.803 2.659 -0.315 0.00 0.00 +0.295 HD ENDBRANCH 119 121 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 76 117 ENDBRANCH 72 76 ENDBRANCH 71 73 BRANCH 71 123 ATOM 123 CB HIS A 3 2.735 0.972 -6.711 0.00 0.00 +0.086 C BRANCH 123 124 ATOM 124 CG HIS A 3 3.401 2.306 -6.693 0.00 0.00 +0.038 A ATOM 125 ND1 HIS A 3 2.731 3.503 -6.584 0.00 0.00 -0.348 N ATOM 126 HD1 HIS A 3 1.729 3.615 -6.439 0.00 0.00 +0.166 HD ATOM 127 CE1 HIS A 3 3.654 4.501 -6.595 0.00 0.00 +0.196 A ATOM 128 NE2 HIS A 3 4.869 4.027 -6.775 0.00 0.00 -0.244 NA ATOM 129 CD2 HIS A 3 4.724 2.667 -6.846 0.00 0.00 +0.133 A ENDBRANCH 123 124 ENDBRANCH 71 123 ENDBRANCH 67 71 ENDBRANCH 1 68 BRANCH 1 130 ATOM 130 CB TYR A 4 0.512 -3.256 -7.040 0.00 0.00 +0.067 C BRANCH 130 131 ATOM 131 CG TYR A 4 -0.195 -4.366 -7.783 0.00 0.00 -0.045 A ATOM 132 CD2 TYR A 4 -1.082 -4.056 -8.831 0.00 0.00 +0.007 A ATOM 133 CE2 TYR A 4 -1.741 -5.071 -9.517 0.00 0.00 +0.045 A ATOM 134 CZ TYR A 4 -1.527 -6.393 -9.158 0.00 0.00 +0.117 A ATOM 135 CE1 TYR A 4 -0.633 -6.726 -8.141 0.00 0.00 +0.045 A ATOM 136 CD1 TYR A 4 0.031 -5.709 -7.455 0.00 0.00 +0.007 A BRANCH 134 137 ATOM 137 OH TYR A 4 -2.218 -7.357 -9.838 0.00 0.00 -0.507 OA ATOM 138 HH TYR A 4 -2.171 -8.180 -9.316 0.00 0.00 +0.292 HD ENDBRANCH 134 137 ENDBRANCH 130 131 ENDBRANCH 1 130 TORSDOF 53