REMARK Name = BDB055847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N CYS A 7 -0.995 0.113 -0.618 0.00 0.00 -0.302 N ATOM 2 H CYS A 7 -1.637 0.198 0.162 0.00 0.00 +0.150 HD ATOM 3 C PRO A 6 -0.864 -1.097 -1.260 0.00 0.00 +0.234 C ATOM 4 O PRO A 6 -0.044 -1.294 -2.153 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 CA PRO A 6 -1.675 -2.217 -0.591 0.00 0.00 +0.162 C ATOM 6 N PRO A 6 -2.979 -1.866 -0.017 0.00 0.00 -0.288 N ATOM 7 C ARG A 5 -3.838 -1.094 -0.815 0.00 0.00 +0.237 C ATOM 8 O ARG A 5 -3.799 -1.133 -2.044 0.00 0.00 -0.274 OA ATOM 9 CD PRO A 6 -3.572 -3.136 0.390 0.00 0.00 +0.109 C ATOM 10 CG PRO A 6 -2.953 -4.212 -0.518 0.00 0.00 +0.021 C ATOM 11 CB PRO A 6 -1.926 -3.481 -1.389 0.00 0.00 +0.033 C BRANCH 7 12 ATOM 12 CA ARG A 5 -4.943 -0.287 -0.075 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 N ARG A 5 -6.214 -0.839 -0.560 0.00 0.00 -0.302 N ATOM 14 H ARG A 5 -6.121 -1.544 -1.284 0.00 0.00 +0.150 HD ATOM 15 C ALA A 4 -7.359 -0.075 -0.642 0.00 0.00 +0.234 C ATOM 16 O ALA A 4 -7.473 1.058 -0.179 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA ALA A 4 -8.513 -0.752 -1.399 0.00 0.00 +0.156 C ATOM 18 CB ALA A 4 -8.421 -0.408 -2.881 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 19 N ALA A 4 -9.761 -0.295 -0.807 0.00 0.00 -0.303 N ATOM 20 H ALA A 4 -9.750 0.637 -0.400 0.00 0.00 +0.149 HD ATOM 21 C TRP A 3 -10.947 -0.956 -1.003 0.00 0.00 +0.234 C ATOM 22 O TRP A 3 -11.029 -1.994 -1.661 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 CA TRP A 3 -12.158 -0.363 -0.262 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 N TRP A 3 -13.332 -0.713 -1.062 0.00 0.00 -0.302 N ATOM 25 H TRP A 3 -13.488 -1.704 -1.198 0.00 0.00 +0.150 HD ATOM 26 C CYS A 2 -13.817 0.169 -2.006 0.00 0.00 +0.235 C ATOM 27 O CYS A 2 -13.465 1.348 -2.059 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 CA CYS A 2 -14.805 -0.444 -3.020 0.00 0.00 +0.168 C BRANCH 28 29 ATOM 29 N CYS A 2 -15.514 0.641 -3.699 0.00 0.00 -0.302 N ATOM 30 H CYS A 2 -14.902 1.336 -4.117 0.00 0.00 +0.150 HD ATOM 31 C GLY A 1 -16.731 1.088 -3.233 0.00 0.00 +0.227 C ATOM 32 O GLY A 1 -17.405 0.472 -2.411 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA GLY A 1 -17.191 2.409 -3.865 0.00 0.00 +0.174 C BRANCH 33 34 ATOM 34 N GLY A 1 -18.263 3.019 -3.063 0.00 0.00 -0.322 NA ATOM 35 H1 GLY A 1 -18.976 2.297 -2.918 0.00 0.00 +0.119 HD ATOM 36 H2 GLY A 1 -17.896 3.179 -2.123 0.00 0.00 +0.119 HD ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 CB CYS A 2 -14.075 -1.363 -4.011 0.00 0.00 +0.097 C BRANCH 37 38 ATOM 38 SG CYS A 2 -12.939 -0.489 -5.148 0.00 0.00 -0.176 S ATOM 39 HG CYS A 2 -12.337 -1.584 -5.635 0.00 0.00 +0.102 HD ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 40 ATOM 40 CB TRP A 3 -12.188 -0.975 1.146 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 CG TRP A 3 -13.416 -0.632 1.936 0.00 0.00 -0.020 A ATOM 42 CD2 TRP A 3 -14.329 -1.556 2.544 0.00 0.00 +0.003 A ATOM 43 CE2 TRP A 3 -15.335 -0.809 3.155 0.00 0.00 +0.047 A ATOM 44 CZ2 TRP A 3 -16.406 -1.395 3.842 0.00 0.00 +0.026 A ATOM 45 CH2 TRP A 3 -16.446 -2.790 3.911 0.00 0.00 +0.002 A ATOM 46 CZ3 TRP A 3 -15.457 -3.566 3.312 0.00 0.00 +0.001 A ATOM 47 NE1 TRP A 3 -15.048 0.516 2.931 0.00 0.00 -0.360 N ATOM 48 HE1 TRP A 3 -15.618 1.288 3.249 0.00 0.00 +0.165 HD ATOM 49 CE3 TRP A 3 -14.396 -2.964 2.627 0.00 0.00 +0.010 A ATOM 50 CD1 TRP A 3 -13.887 0.635 2.215 0.00 0.00 +0.087 A ENDBRANCH 40 41 ENDBRANCH 23 40 ENDBRANCH 21 23 ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 51 ATOM 51 CB ARG A 5 -4.794 -0.280 1.458 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 CG ARG A 5 -5.579 0.829 2.164 0.00 0.00 +0.026 C BRANCH 52 53 ATOM 53 CD ARG A 5 -5.214 0.925 3.646 0.00 0.00 +0.145 C BRANCH 53 54 ATOM 54 NE ARG A 5 -5.856 2.092 4.244 0.00 0.00 -0.253 NA ATOM 55 CZ ARG A 5 -7.072 2.038 4.625 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 NH2 ARG A 5 -7.955 1.016 4.602 0.00 0.00 -0.370 N ATOM 57 HH21 ARG A 5 -7.530 0.102 4.531 0.00 0.00 +0.159 HD ATOM 58 HH22 ARG A 5 -8.606 1.057 5.378 0.00 0.00 +0.159 HD ENDBRANCH 55 56 BRANCH 55 59 ATOM 59 NH1 ARG A 5 -7.662 3.144 5.129 0.00 0.00 -0.370 N ATOM 60 HH11 ARG A 5 -8.541 3.338 4.660 0.00 0.00 +0.159 HD ATOM 61 HH12 ARG A 5 -7.031 3.932 5.005 0.00 0.00 +0.159 HD ENDBRANCH 55 59 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 12 51 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 62 ATOM 62 CA CYS A 7 -0.186 1.277 -0.943 0.00 0.00 +0.169 C BRANCH 62 65 ATOM 63 CA PRO A 8 2.197 2.866 0.031 0.00 0.00 +0.162 C ATOM 64 N PRO A 8 0.835 3.013 0.554 0.00 0.00 -0.288 N ATOM 65 C CYS A 7 -0.267 2.249 0.251 0.00 0.00 +0.237 C ATOM 66 O CYS A 7 -1.329 2.372 0.874 0.00 0.00 -0.274 OA ATOM 67 CD PRO A 8 0.770 4.063 1.549 0.00 0.00 +0.109 C ATOM 68 CG PRO A 8 1.887 5.002 1.131 0.00 0.00 +0.021 C ATOM 69 CB PRO A 8 2.970 4.050 0.634 0.00 0.00 +0.033 C BRANCH 63 72 ATOM 70 N LEU A 9 4.081 1.307 -0.110 0.00 0.00 -0.302 N ATOM 71 H LEU A 9 4.589 2.114 -0.455 0.00 0.00 +0.150 HD ATOM 72 C PRO A 8 2.857 1.540 0.476 0.00 0.00 +0.234 C ATOM 73 O PRO A 8 2.319 0.753 1.252 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 CA LEU A 9 4.936 0.206 0.339 0.00 0.00 +0.159 C BRANCH 74 77 ATOM 75 N ALA A 10 7.118 -0.020 1.487 0.00 0.00 -0.303 N ATOM 76 H ALA A 10 7.127 -0.945 1.075 0.00 0.00 +0.149 HD ATOM 77 C LEU A 9 6.187 0.861 0.971 0.00 0.00 +0.234 C ATOM 78 O LEU A 9 6.331 2.085 1.010 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA ALA A 10 8.434 0.493 1.857 0.00 0.00 +0.156 C ATOM 80 CB ALA A 10 9.152 -0.469 2.791 0.00 0.00 +0.038 C BRANCH 79 83 ATOM 81 N LEU A 11 10.262 1.604 0.663 0.00 0.00 -0.302 N ATOM 82 H LEU A 11 10.588 1.853 1.590 0.00 0.00 +0.150 HD ATOM 83 C ALA A 10 9.250 0.679 0.562 0.00 0.00 +0.234 C ATOM 84 O ALA A 10 9.010 0.049 -0.468 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 CA LEU A 11 11.201 1.849 -0.426 0.00 0.00 +0.159 C BRANCH 85 86 ATOM 86 C LEU A 11 12.593 1.383 0.058 0.00 0.00 +0.234 C ATOM 87 N CYS A 12 13.605 1.527 -0.871 0.00 0.00 -0.302 N ATOM 88 H CYS A 12 13.303 1.500 -1.839 0.00 0.00 +0.150 HD ATOM 89 O LEU A 11 12.777 0.915 1.181 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 CA CYS A 12 14.949 0.980 -0.640 0.00 0.00 +0.168 C BRANCH 90 91 ATOM 91 C CYS A 12 14.876 -0.537 -0.949 0.00 0.00 +0.235 C ATOM 92 N GLN A 13 15.742 -1.370 -0.274 0.00 0.00 -0.301 N ATOM 93 H GLN A 13 15.984 -1.104 0.677 0.00 0.00 +0.150 HD ATOM 94 O CYS A 12 14.144 -0.956 -1.847 0.00 0.00 -0.274 OA BRANCH 92 95 ATOM 95 CA GLN A 13 15.689 -2.833 -0.469 0.00 0.00 +0.182 C BRANCH 95 96 ATOM 96 C GLN A 13 15.345 -3.433 0.904 0.00 0.00 +0.325 C ATOM 97 O GLN A 13 15.400 -2.777 1.941 0.00 0.00 -0.249 OA BRANCH 96 98 ATOM 98 OXT GLN A 13 14.995 -4.734 0.903 0.00 0.00 -0.479 OA ATOM 99 HXT GLN A 13 15.260 -5.235 0.095 0.00 0.00 +0.295 HD ENDBRANCH 96 98 ENDBRANCH 95 96 BRANCH 95 100 ATOM 100 CB GLN A 13 16.994 -3.301 -1.133 0.00 0.00 +0.043 C BRANCH 100 101 ATOM 101 CG GLN A 13 18.088 -3.805 -0.187 0.00 0.00 +0.098 C BRANCH 101 102 ATOM 102 CD GLN A 13 17.901 -5.273 0.133 0.00 0.00 +0.211 C ATOM 103 OE1 GLN A 13 16.946 -5.932 -0.267 0.00 0.00 -0.276 OA ATOM 104 NE2 GLN A 13 18.874 -5.820 0.908 0.00 0.00 -0.329 N ATOM 105 HE21 GLN A 13 18.736 -6.774 1.223 0.00 0.00 +0.145 HD ATOM 106 HE22 GLN A 13 19.535 -5.253 1.422 0.00 0.00 +0.145 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 95 100 ENDBRANCH 92 95 ENDBRANCH 90 91 BRANCH 90 107 ATOM 107 CB CYS A 12 15.619 1.372 0.684 0.00 0.00 +0.097 C BRANCH 107 108 ATOM 108 SG CYS A 12 15.685 3.180 0.956 0.00 0.00 -0.176 S ATOM 109 HG CYS A 12 16.363 3.491 -0.160 0.00 0.00 +0.102 HD ENDBRANCH 107 108 ENDBRANCH 90 107 ENDBRANCH 87 90 ENDBRANCH 85 86 BRANCH 85 110 ATOM 110 CB LEU A 11 11.208 3.339 -0.802 0.00 0.00 +0.034 C BRANCH 110 112 ATOM 111 CD1 LEU A 11 9.946 5.387 -1.544 0.00 0.00 +0.007 C ATOM 112 CG LEU A 11 9.846 3.882 -1.292 0.00 0.00 -0.015 C ATOM 113 CD2 LEU A 11 9.363 3.180 -2.563 0.00 0.00 +0.007 C ENDBRANCH 110 112 ENDBRANCH 85 110 ENDBRANCH 81 85 ENDBRANCH 79 83 ENDBRANCH 75 79 ENDBRANCH 74 77 BRANCH 74 114 ATOM 114 CB LEU A 9 5.294 -0.698 -0.853 0.00 0.00 +0.034 C BRANCH 114 115 ATOM 115 CG LEU A 9 5.106 -2.199 -0.551 0.00 0.00 -0.015 C ATOM 116 CD2 LEU A 9 3.625 -2.572 -0.433 0.00 0.00 +0.007 C ATOM 117 CD1 LEU A 9 5.758 -3.043 -1.650 0.00 0.00 +0.007 C ENDBRANCH 114 115 ENDBRANCH 74 114 ENDBRANCH 70 74 ENDBRANCH 63 72 ENDBRANCH 62 65 BRANCH 62 118 ATOM 118 CB CYS A 7 -0.612 1.990 -2.235 0.00 0.00 +0.097 C BRANCH 118 119 ATOM 119 SG CYS A 7 -2.381 2.449 -2.327 0.00 0.00 -0.176 S ATOM 120 HG CYS A 7 -2.488 2.939 -1.078 0.00 0.00 +0.102 HD ENDBRANCH 118 119 ENDBRANCH 62 118 ENDBRANCH 1 62 TORSDOF 46