REMARK Name = BDB050224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 7 0.287 1.332 -3.574 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TRP A 7 0.261 -0.110 -3.015 0.00 0.00 +0.234 C ATOM 3 N LYS A 8 -0.437 -1.001 -3.808 0.00 0.00 -0.302 N ATOM 4 H LYS A 8 -0.748 -0.707 -4.724 0.00 0.00 +0.150 HD ATOM 5 O TRP A 7 0.779 -0.449 -1.952 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA LYS A 8 -0.468 -2.438 -3.556 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LYS A 8 -1.284 -2.774 -2.286 0.00 0.00 +0.234 C ATOM 8 N LEU A 9 -0.565 -2.792 -1.117 0.00 0.00 -0.302 N ATOM 9 H LEU A 9 0.212 -2.128 -1.068 0.00 0.00 +0.150 HD ATOM 10 O LYS A 8 -2.498 -2.977 -2.328 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA LEU A 9 -1.120 -3.274 0.153 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LEU A 9 -0.067 -2.934 1.235 0.00 0.00 +0.234 C ATOM 13 N LEU A 10 -0.406 -3.197 2.539 0.00 0.00 -0.302 N ATOM 14 H LEU A 10 -1.274 -3.681 2.728 0.00 0.00 +0.150 HD ATOM 15 O LEU A 9 1.047 -2.478 0.941 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA LEU A 10 0.629 -3.275 3.571 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LEU A 10 1.414 -4.575 3.286 0.00 0.00 +0.237 C ATOM 18 N PRO A 11 2.799 -4.577 3.510 0.00 0.00 -0.288 N ATOM 19 CA PRO A 11 3.685 -3.667 2.763 0.00 0.00 +0.162 C ATOM 20 CB PRO A 11 3.915 -4.428 1.458 0.00 0.00 +0.033 C ATOM 21 CG PRO A 11 3.948 -5.899 1.910 0.00 0.00 +0.021 C ATOM 22 CD PRO A 11 3.416 -5.893 3.350 0.00 0.00 +0.109 C ATOM 23 O LEU A 10 0.795 -5.597 2.971 0.00 0.00 -0.274 OA BRANCH 19 24 ATOM 24 C PRO A 11 3.562 -2.123 2.722 0.00 0.00 +0.234 C ATOM 25 N GLU A 12 3.503 -1.545 1.472 0.00 0.00 -0.301 N ATOM 26 H GLU A 12 3.098 -2.087 0.709 0.00 0.00 +0.150 HD ATOM 27 O PRO A 11 3.542 -1.445 3.748 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 CA GLU A 12 3.668 -0.096 1.292 0.00 0.00 +0.182 C BRANCH 28 29 ATOM 29 C GLU A 12 2.435 0.719 1.711 0.00 0.00 +0.325 C ATOM 30 O GLU A 12 2.442 1.930 1.915 0.00 0.00 -0.249 OA BRANCH 29 31 ATOM 31 OXT GLU A 12 1.289 0.019 1.823 0.00 0.00 -0.479 OA ATOM 32 HXT GLU A 12 1.405 -0.926 1.551 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 CB GLU A 12 4.017 0.191 -0.173 0.00 0.00 +0.045 C BRANCH 33 34 ATOM 34 CG GLU A 12 4.552 1.604 -0.409 0.00 0.00 +0.123 C BRANCH 34 35 ATOM 35 CD GLU A 12 5.509 1.606 -1.573 0.00 0.00 +0.305 C ATOM 36 OE1 GLU A 12 6.558 0.976 -1.566 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 OE2 GLU A 12 5.122 2.325 -2.638 0.00 0.00 -0.481 OA ATOM 38 HE2 GLU A 12 4.197 2.692 -2.611 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 25 28 ENDBRANCH 19 24 ENDBRANCH 16 17 BRANCH 16 39 ATOM 39 CB LEU A 10 0.053 -3.398 4.994 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 CG LEU A 10 -0.459 -2.085 5.612 0.00 0.00 -0.015 C ATOM 41 CD2 LEU A 10 -1.721 -1.562 4.935 0.00 0.00 +0.007 C ATOM 42 CD1 LEU A 10 -0.748 -2.289 7.103 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 16 39 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 43 ATOM 43 CB LEU A 9 -1.344 -4.804 0.050 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 CG LEU A 9 -2.397 -5.438 0.981 0.00 0.00 -0.015 C ATOM 45 CD2 LEU A 9 -2.505 -6.937 0.675 0.00 0.00 +0.007 C ATOM 46 CD1 LEU A 9 -3.773 -4.788 0.847 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 11 43 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 47 ATOM 47 CB LYS A 8 0.928 -3.081 -3.623 0.00 0.00 +0.032 C BRANCH 47 48 ATOM 48 CG LYS A 8 0.868 -4.611 -3.614 0.00 0.00 +0.003 C BRANCH 48 49 ATOM 49 CD LYS A 8 2.269 -5.226 -3.653 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 CE LYS A 8 2.202 -6.753 -3.648 0.00 0.00 +0.077 C BRANCH 50 51 ATOM 51 NZ LYS A 8 3.546 -7.315 -3.619 0.00 0.00 -0.330 NA ATOM 52 HZ1 LYS A 8 4.058 -7.023 -4.452 0.00 0.00 +0.118 HD ATOM 53 HZ2 LYS A 8 3.488 -8.332 -3.664 0.00 0.00 +0.118 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 6 47 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 55 ATOM 54 C LEU A 6 1.474 3.367 -2.733 0.00 0.00 +0.234 C ATOM 55 N TRP A 7 0.601 2.320 -2.537 0.00 0.00 -0.302 N ATOM 56 H TRP A 7 -0.222 2.550 -1.974 0.00 0.00 +0.150 HD ATOM 57 O LEU A 6 2.693 3.183 -2.791 0.00 0.00 -0.274 OA BRANCH 54 58 ATOM 58 CA LEU A 6 0.857 4.783 -2.615 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 N LEU A 6 -0.505 4.806 -3.174 0.00 0.00 -0.302 N ATOM 60 H LEU A 6 -1.209 4.281 -2.661 0.00 0.00 +0.150 HD ATOM 61 C ASP A 5 -0.726 5.150 -4.488 0.00 0.00 +0.234 C ATOM 62 O ASP A 5 0.196 5.397 -5.262 0.00 0.00 -0.274 OA BRANCH 61 63 ATOM 63 CA ASP A 5 -2.196 5.074 -4.976 0.00 0.00 +0.169 C BRANCH 63 64 ATOM 64 N ASP A 5 -3.145 5.362 -3.888 0.00 0.00 -0.302 N ATOM 65 H ASP A 5 -3.144 6.306 -3.511 0.00 0.00 +0.150 HD ATOM 66 C SER A 4 -3.855 4.500 -3.099 0.00 0.00 +0.236 C ATOM 67 O SER A 4 -4.479 4.979 -2.148 0.00 0.00 -0.274 OA BRANCH 66 68 ATOM 68 CA SER A 4 -3.843 2.994 -3.423 0.00 0.00 +0.184 C BRANCH 68 69 ATOM 69 N SER A 4 -3.972 2.237 -2.182 0.00 0.00 -0.301 N ATOM 70 H SER A 4 -4.931 2.122 -1.870 0.00 0.00 +0.150 HD ATOM 71 C PHE A 3 -2.959 2.254 -1.256 0.00 0.00 +0.234 C ATOM 72 O PHE A 3 -1.879 2.797 -1.538 0.00 0.00 -0.274 OA BRANCH 71 73 ATOM 73 CA PHE A 3 -3.172 1.520 0.090 0.00 0.00 +0.163 C BRANCH 73 74 ATOM 74 N PHE A 3 -2.444 2.296 1.106 0.00 0.00 -0.302 N ATOM 75 H PHE A 3 -2.004 3.162 0.791 0.00 0.00 +0.150 HD ATOM 76 C THR A 2 -1.862 1.684 2.197 0.00 0.00 +0.236 C ATOM 77 O THR A 2 -1.889 0.455 2.307 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 CA THR A 2 -1.283 2.614 3.301 0.00 0.00 +0.187 C BRANCH 78 79 ATOM 79 N THR A 2 -0.075 2.000 3.853 0.00 0.00 -0.301 N ATOM 80 H THR A 2 0.550 1.532 3.198 0.00 0.00 +0.150 HD ATOM 81 C GLU A 1 0.280 2.143 5.176 0.00 0.00 +0.231 C ATOM 82 O GLU A 1 -0.478 2.646 6.000 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 CA GLU A 1 1.709 1.649 5.505 0.00 0.00 +0.138 C BRANCH 83 84 ATOM 84 N GLU A 1 2.676 2.511 4.793 0.00 0.00 -0.320 NA ATOM 85 H1 GLU A 1 2.533 2.417 3.783 0.00 0.00 +0.119 HD ATOM 86 H2 GLU A 1 3.619 2.168 4.971 0.00 0.00 +0.119 HD ENDBRANCH 83 84 BRANCH 83 87 ATOM 87 CB GLU A 1 2.019 1.719 7.009 0.00 0.00 +0.039 C BRANCH 87 88 ATOM 88 CG GLU A 1 1.230 0.686 7.810 0.00 0.00 +0.122 C BRANCH 88 89 ATOM 89 CD GLU A 1 1.531 0.767 9.281 0.00 0.00 +0.305 C ATOM 90 OE1 GLU A 1 2.577 1.116 9.804 0.00 0.00 -0.251 OA BRANCH 89 91 ATOM 91 OE2 GLU A 1 0.503 0.319 10.029 0.00 0.00 -0.481 OA ATOM 92 HE2 GLU A 1 0.828 0.374 10.952 0.00 0.00 +0.295 HD ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 83 87 ENDBRANCH 81 83 ENDBRANCH 78 79 BRANCH 78 93 ATOM 93 CB THR A 2 -1.017 4.059 2.826 0.00 0.00 +0.141 C ATOM 94 CG2 THR A 2 -0.539 5.023 3.907 0.00 0.00 +0.040 C BRANCH 93 95 ATOM 95 OG1 THR A 2 -0.077 4.033 1.746 0.00 0.00 -0.390 OA ATOM 96 HG1 THR A 2 0.820 4.127 2.133 0.00 0.00 +0.210 HD ENDBRANCH 93 95 ENDBRANCH 78 93 ENDBRANCH 76 78 ENDBRANCH 73 74 BRANCH 73 97 ATOM 97 CB PHE A 3 -4.631 1.340 0.551 0.00 0.00 +0.067 C BRANCH 97 98 ATOM 98 CG PHE A 3 -5.457 0.316 -0.195 0.00 0.00 -0.045 A ATOM 99 CD2 PHE A 3 -4.955 -0.953 -0.510 0.00 0.00 +0.004 A ATOM 100 CE2 PHE A 3 -5.746 -1.885 -1.187 0.00 0.00 +0.000 A ATOM 101 CZ PHE A 3 -7.056 -1.570 -1.536 0.00 0.00 +0.000 A ATOM 102 CE1 PHE A 3 -7.577 -0.321 -1.209 0.00 0.00 +0.000 A ATOM 103 CD1 PHE A 3 -6.784 0.615 -0.541 0.00 0.00 +0.004 A ENDBRANCH 97 98 ENDBRANCH 73 97 ENDBRANCH 71 73 ENDBRANCH 68 69 BRANCH 68 104 ATOM 104 CB SER A 4 -4.956 2.640 -4.415 0.00 0.00 +0.187 C BRANCH 104 105 ATOM 105 OG SER A 4 -6.214 2.578 -3.750 0.00 0.00 -0.393 OA ATOM 106 H SER A 4 -6.854 2.165 -4.359 0.00 0.00 +0.209 HD ENDBRANCH 104 105 ENDBRANCH 68 104 ENDBRANCH 66 68 ENDBRANCH 63 64 BRANCH 63 107 ATOM 107 CB ASP A 5 -2.417 6.076 -6.112 0.00 0.00 +0.152 C BRANCH 107 108 ATOM 108 CG ASP A 5 -1.784 5.690 -7.417 0.00 0.00 +0.307 C ATOM 109 OD1 ASP A 5 -1.510 6.466 -8.315 0.00 0.00 -0.251 OA BRANCH 108 110 ATOM 110 OD2 ASP A 5 -1.633 4.367 -7.607 0.00 0.00 -0.481 OA ATOM 111 HD2 ASP A 5 -1.239 4.330 -8.504 0.00 0.00 +0.295 HD ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 63 107 ENDBRANCH 61 63 ENDBRANCH 58 59 BRANCH 58 112 ATOM 112 CB LEU A 6 0.852 5.226 -1.146 0.00 0.00 +0.034 C BRANCH 112 114 ATOM 113 CD1 LEU A 6 1.135 7.122 0.486 0.00 0.00 +0.007 C ATOM 114 CG LEU A 6 0.765 6.757 -0.955 0.00 0.00 -0.015 C ATOM 115 CD2 LEU A 6 -0.618 7.322 -1.284 0.00 0.00 +0.007 C ENDBRANCH 112 114 ENDBRANCH 58 112 ENDBRANCH 54 58 ENDBRANCH 1 55 BRANCH 1 116 ATOM 116 CB TRP A 7 0.962 1.479 -4.949 0.00 0.00 +0.069 C BRANCH 116 117 ATOM 117 CG TRP A 7 2.375 1.018 -5.130 0.00 0.00 -0.020 A ATOM 118 CD2 TRP A 7 3.154 1.236 -6.319 0.00 0.00 +0.003 A ATOM 119 CE2 TRP A 7 4.421 0.700 -6.103 0.00 0.00 +0.047 A ATOM 120 CZ2 TRP A 7 5.444 0.752 -7.058 0.00 0.00 +0.026 A ATOM 121 CH2 TRP A 7 5.157 1.362 -8.281 0.00 0.00 +0.002 A ATOM 122 CZ3 TRP A 7 3.900 1.907 -8.532 0.00 0.00 +0.001 A ATOM 123 NE1 TRP A 7 4.428 0.194 -4.829 0.00 0.00 -0.360 N ATOM 124 HE1 TRP A 7 5.241 -0.197 -4.369 0.00 0.00 +0.165 HD ATOM 125 CE3 TRP A 7 2.893 1.855 -7.562 0.00 0.00 +0.010 A ATOM 126 CD1 TRP A 7 3.189 0.324 -4.257 0.00 0.00 +0.087 A ENDBRANCH 116 117 ENDBRANCH 1 116 TORSDOF 54