REMARK Name = BDB063509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C ASP A 5 -0.624 -0.817 0.498 0.00 0.00 +0.234 C ATOM 2 N TRP A 6 -1.707 -0.311 1.180 0.00 0.00 -0.302 N ATOM 3 H TRP A 6 -1.538 0.042 2.122 0.00 0.00 +0.150 HD ATOM 4 O ASP A 5 -0.719 -1.669 -0.389 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA ASP A 5 0.742 -0.231 0.905 0.00 0.00 +0.169 C BRANCH 5 7 ATOM 6 C LEU A 4 3.080 -0.660 0.143 0.00 0.00 +0.234 C ATOM 7 N ASP A 5 1.724 -0.847 0.005 0.00 0.00 -0.302 N ATOM 8 H ASP A 5 1.352 -1.543 -0.634 0.00 0.00 +0.150 HD ATOM 9 O LEU A 4 3.552 0.095 0.991 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA LEU A 4 3.934 -1.423 -0.892 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 N LEU A 4 5.167 -0.684 -1.166 0.00 0.00 -0.302 N ATOM 12 H LEU A 4 5.025 0.177 -1.679 0.00 0.00 +0.150 HD ATOM 13 C SER A 3 6.267 -0.690 -0.325 0.00 0.00 +0.236 C ATOM 14 O SER A 3 6.405 -1.452 0.629 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 CA SER A 3 7.343 0.342 -0.718 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 N SER A 3 8.279 0.537 0.385 0.00 0.00 -0.301 N ATOM 17 H SER A 3 8.399 -0.259 1.006 0.00 0.00 +0.150 HD ATOM 18 C GLY A 2 9.173 1.576 0.384 0.00 0.00 +0.231 C ATOM 19 O GLY A 2 9.171 2.455 -0.479 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 CA GLY A 2 10.156 1.590 1.554 0.00 0.00 +0.200 C BRANCH 20 21 ATOM 21 N GLY A 2 11.222 2.521 1.232 0.00 0.00 -0.305 N ATOM 22 H GLY A 2 11.008 3.218 0.524 0.00 0.00 +0.149 HD ATOM 23 C CYS A 1 12.432 2.511 1.875 0.00 0.00 +0.231 C ATOM 24 O CYS A 1 12.703 1.713 2.773 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 CA CYS A 1 13.434 3.576 1.377 0.00 0.00 +0.147 C BRANCH 25 26 ATOM 26 N CYS A 1 14.489 3.766 2.401 0.00 0.00 -0.319 NA ATOM 27 H1 CYS A 1 14.031 4.029 3.280 0.00 0.00 +0.119 HD ATOM 28 H2 CYS A 1 14.889 2.846 2.612 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 CB CYS A 1 13.996 3.130 0.019 0.00 0.00 +0.093 C BRANCH 29 30 ATOM 30 SG CYS A 1 14.977 4.429 -0.813 0.00 0.00 -0.176 S ATOM 31 HG CYS A 1 15.426 3.657 -1.814 0.00 0.00 +0.102 HD ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 32 ATOM 32 CB SER A 3 8.047 -0.096 -2.015 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 OG SER A 3 8.881 -1.236 -1.795 0.00 0.00 -0.393 OA ATOM 34 H SER A 3 9.376 -1.394 -2.617 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 15 32 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 35 ATOM 35 CB LEU A 4 4.086 -2.908 -0.523 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 36 CD1 LEU A 4 5.012 -5.191 -1.035 0.00 0.00 +0.007 C ATOM 37 CG LEU A 4 4.908 -3.743 -1.526 0.00 0.00 -0.015 C ATOM 38 CD2 LEU A 4 4.310 -3.713 -2.935 0.00 0.00 +0.007 C ENDBRANCH 35 37 ENDBRANCH 10 35 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 39 ATOM 39 CB ASP A 5 0.718 1.297 0.778 0.00 0.00 +0.152 C BRANCH 39 40 ATOM 40 CG ASP A 5 0.465 1.895 2.130 0.00 0.00 +0.307 C ATOM 41 OD1 ASP A 5 -0.193 1.398 3.031 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 OD2 ASP A 5 1.020 3.114 2.272 0.00 0.00 -0.481 OA ATOM 43 HD2 ASP A 5 0.865 3.362 3.206 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 ENDBRANCH 1 5 BRANCH 2 44 ATOM 44 CA TRP A 6 -3.090 -0.735 0.876 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 C TRP A 6 -3.267 -2.175 1.459 0.00 0.00 +0.237 C ATOM 46 N PRO A 7 -4.425 -2.904 1.277 0.00 0.00 -0.288 N ATOM 47 CA PRO A 7 -5.577 -2.644 0.417 0.00 0.00 +0.162 C ATOM 48 CB PRO A 7 -6.334 -3.978 0.376 0.00 0.00 +0.033 C ATOM 49 CG PRO A 7 -6.016 -4.598 1.728 0.00 0.00 +0.021 C ATOM 50 CD PRO A 7 -4.574 -4.180 1.963 0.00 0.00 +0.109 C ATOM 51 O TRP A 6 -2.388 -2.642 2.203 0.00 0.00 -0.274 OA BRANCH 47 52 ATOM 52 C PRO A 7 -6.489 -1.530 0.971 0.00 0.00 +0.234 C ATOM 53 N HIS A 8 -7.265 -0.926 -0.001 0.00 0.00 -0.302 N ATOM 54 H HIS A 8 -7.498 -1.518 -0.793 0.00 0.00 +0.150 HD ATOM 55 O PRO A 7 -6.540 -1.241 2.163 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 CA HIS A 8 -8.361 -0.015 0.356 0.00 0.00 +0.165 C BRANCH 56 57 ATOM 57 C HIS A 8 -7.879 1.324 0.976 0.00 0.00 +0.234 C ATOM 58 N CYS A 9 -8.870 2.282 1.120 0.00 0.00 -0.300 N ATOM 59 H CYS A 9 -9.836 1.988 1.066 0.00 0.00 +0.150 HD ATOM 60 O HIS A 8 -6.710 1.565 1.282 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 CA CYS A 9 -8.609 3.504 1.895 0.00 0.00 +0.191 C BRANCH 61 62 ATOM 62 C CYS A 9 -8.840 3.168 3.365 0.00 0.00 +0.326 C ATOM 63 O CYS A 9 -9.605 2.314 3.794 0.00 0.00 -0.249 OA BRANCH 62 64 ATOM 64 OXT CYS A 9 -8.153 3.961 4.209 0.00 0.00 -0.479 OA ATOM 65 HXT CYS A 9 -8.322 3.592 5.101 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 BRANCH 61 66 ATOM 66 CB CYS A 9 -9.563 4.644 1.526 0.00 0.00 +0.099 C BRANCH 66 67 ATOM 67 SG CYS A 9 -9.287 5.254 -0.176 0.00 0.00 -0.176 S ATOM 68 HG CYS A 9 -10.285 6.147 -0.181 0.00 0.00 +0.102 HD ENDBRANCH 66 67 ENDBRANCH 61 66 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 69 ATOM 69 CB HIS A 8 -9.451 -0.717 1.192 0.00 0.00 +0.088 C BRANCH 69 70 ATOM 70 CG HIS A 8 -10.158 -1.799 0.431 0.00 0.00 +0.061 A ATOM 71 ND1 HIS A 8 -9.619 -2.355 -0.715 0.00 0.00 -0.241 NA ATOM 72 CE1 HIS A 8 -10.496 -3.247 -1.118 0.00 0.00 +0.196 A ATOM 73 NE2 HIS A 8 -11.567 -3.312 -0.272 0.00 0.00 -0.351 N ATOM 74 HE2 HIS A 8 -12.363 -3.929 -0.371 0.00 0.00 +0.166 HD ATOM 75 CD2 HIS A 8 -11.377 -2.381 0.711 0.00 0.00 +0.107 A ENDBRANCH 69 70 ENDBRANCH 56 69 ENDBRANCH 53 56 ENDBRANCH 47 52 ENDBRANCH 44 45 BRANCH 44 76 ATOM 76 CB TRP A 6 -3.441 -0.496 -0.601 0.00 0.00 +0.069 C BRANCH 76 77 ATOM 77 CG TRP A 6 -3.077 0.873 -1.118 0.00 0.00 -0.020 A ATOM 78 CD2 TRP A 6 -2.097 1.196 -2.115 0.00 0.00 +0.003 A ATOM 79 CE2 TRP A 6 -2.116 2.580 -2.289 0.00 0.00 +0.047 A ATOM 80 CZ2 TRP A 6 -1.279 3.244 -3.195 0.00 0.00 +0.026 A ATOM 81 CH2 TRP A 6 -0.393 2.467 -3.952 0.00 0.00 +0.002 A ATOM 82 CZ3 TRP A 6 -0.347 1.087 -3.800 0.00 0.00 +0.001 A ATOM 83 NE1 TRP A 6 -3.082 3.075 -1.443 0.00 0.00 -0.360 N ATOM 84 HE1 TRP A 6 -3.331 4.050 -1.367 0.00 0.00 +0.165 HD ATOM 85 CE3 TRP A 6 -1.193 0.443 -2.889 0.00 0.00 +0.010 A ATOM 86 CD1 TRP A 6 -3.674 2.060 -0.748 0.00 0.00 +0.087 A ENDBRANCH 76 77 ENDBRANCH 44 76 ENDBRANCH 2 44 TORSDOF 33