REMARK Name = BDB055845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 8 -1.699 -0.453 0.473 0.00 0.00 +0.172 C ATOM 2 N PRO A 8 -0.231 -0.543 1.084 0.00 0.00 -0.277 N ATOM 3 C CYS A 7 0.930 0.146 0.606 0.00 0.00 +0.241 C ATOM 4 O CYS A 7 0.816 1.113 -0.162 0.00 0.00 -0.273 OA ATOM 5 CD PRO A 8 -0.252 -1.770 1.674 0.00 0.00 +0.094 C ATOM 6 CG PRO A 8 -1.279 -2.900 1.621 0.00 0.00 +0.023 C ATOM 7 CB PRO A 8 -2.066 -1.878 0.798 0.00 0.00 +0.025 C ENDROOT BRANCH 1 9 ATOM 8 N GLN A 9 -4.192 0.065 0.697 0.00 0.00 -0.203 NA ATOM 9 C PRO A 8 -2.918 0.542 0.962 0.00 0.00 +0.254 C ATOM 10 O PRO A 8 -2.625 1.645 1.441 0.00 0.00 -0.272 OA BRANCH 8 11 ATOM 11 CA GLN A 9 -5.333 1.089 0.718 0.00 0.00 +0.193 C BRANCH 11 13 ATOM 12 N THR A 10 -7.637 -0.125 0.652 0.00 0.00 -0.201 NA ATOM 13 C GLN A 9 -6.938 0.954 1.106 0.00 0.00 +0.256 C ATOM 14 O GLN A 9 -7.430 1.968 1.642 0.00 0.00 -0.272 OA BRANCH 12 15 ATOM 15 CA THR A 10 -9.238 -0.351 1.041 0.00 0.00 +0.217 C BRANCH 15 16 ATOM 16 CB THR A 10 -9.650 -0.736 2.585 0.00 0.00 +0.196 C ATOM 17 OG1 THR A 10 -9.188 0.030 3.579 0.00 0.00 -0.228 OA ATOM 18 CG2 THR A 10 -9.160 -2.239 3.019 0.00 0.00 +0.030 C ENDBRANCH 15 16 BRANCH 15 20 ATOM 19 N TYR A 11 -11.778 0.106 0.451 0.00 0.00 -0.202 NA ATOM 20 C THR A 10 -10.463 0.308 0.034 0.00 0.00 +0.258 C ATOM 21 O THR A 10 -10.148 0.850 -1.037 0.00 0.00 -0.272 OA BRANCH 19 22 ATOM 22 CA TYR A 11 -12.953 0.081 -0.611 0.00 0.00 +0.197 C BRANCH 22 24 ATOM 23 N CYS A 12 -15.460 0.725 -1.110 0.00 0.00 -0.202 NA ATOM 24 C TYR A 11 -14.395 0.910 -0.227 0.00 0.00 +0.256 C ATOM 25 O TYR A 11 -14.427 1.670 0.752 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 CA CYS A 12 -16.509 1.863 -1.261 0.00 0.00 +0.204 C BRANCH 26 28 ATOM 27 N LEU A 13 -18.944 1.119 -0.812 0.00 0.00 -0.201 NA ATOM 28 C CYS A 12 -17.907 1.915 -0.394 0.00 0.00 +0.256 C ATOM 29 O CYS A 12 -18.000 2.768 0.511 0.00 0.00 -0.272 OA BRANCH 27 30 ATOM 30 CA LEU A 13 -20.241 1.001 -0.014 0.00 0.00 +0.218 C BRANCH 30 31 ATOM 31 C LEU A 13 -21.645 1.256 -0.738 0.00 0.00 +0.378 C ATOM 32 OXT LEU A 13 -22.193 2.415 -0.634 0.00 0.00 -0.244 OA ATOM 33 O LEU A 13 -22.257 0.222 -1.199 0.00 0.00 -0.244 OA ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 CB LEU A 13 -20.254 1.720 1.274 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 CD1 LEU A 13 -20.842 3.902 2.607 0.00 0.00 +0.000 C ATOM 36 CG LEU A 13 -20.167 2.467 2.463 0.00 0.00 +0.002 C ATOM 37 CD2 LEU A 13 -20.418 1.675 3.828 0.00 0.00 +0.000 C ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 27 30 ENDBRANCH 26 28 BRANCH 26 38 ATOM 38 CB CYS A 12 -16.782 2.193 -2.764 0.00 0.00 +0.093 C ATOM 39 SG CYS A 12 -17.158 2.773 -4.529 0.00 0.00 -0.080 S ENDBRANCH 26 38 ENDBRANCH 23 26 ENDBRANCH 22 24 BRANCH 22 40 ATOM 40 CB TYR A 11 -13.253 -1.375 -0.925 0.00 0.00 +0.050 C BRANCH 40 41 ATOM 41 CG TYR A 11 -13.517 -2.761 -1.279 0.00 0.00 -0.037 A ATOM 42 CD2 TYR A 11 -14.726 -3.144 -1.844 0.00 0.00 +0.008 A ATOM 43 CE2 TYR A 11 -14.974 -4.504 -2.192 0.00 0.00 +0.051 A ATOM 44 CZ TYR A 11 -14.053 -5.563 -2.024 0.00 0.00 +0.179 A ATOM 45 OH TYR A 11 -14.292 -6.790 -2.340 0.00 0.00 -0.288 OA ATOM 46 CE1 TYR A 11 -12.844 -5.114 -1.434 0.00 0.00 +0.051 A ATOM 47 CD1 TYR A 11 -12.573 -3.763 -1.072 0.00 0.00 +0.008 A ENDBRANCH 40 41 ENDBRANCH 22 40 ENDBRANCH 19 22 ENDBRANCH 15 20 ENDBRANCH 12 15 ENDBRANCH 11 13 BRANCH 11 48 ATOM 48 CB GLN A 9 -5.337 1.766 -0.617 0.00 0.00 +0.035 C BRANCH 48 49 ATOM 49 CG GLN A 9 -5.632 2.551 -1.910 0.00 0.00 +0.090 C BRANCH 49 50 ATOM 50 CD GLN A 9 -6.090 3.300 -3.035 0.00 0.00 +0.261 C ATOM 51 OE1 GLN A 9 -5.365 3.661 -3.960 0.00 0.00 -0.272 OA ATOM 52 NE2 GLN A 9 -7.480 3.735 -3.080 0.00 0.00 -0.088 NA ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 11 48 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 3 53 ATOM 53 CA CYS A 7 2.420 -0.515 0.953 0.00 0.00 +0.203 C BRANCH 53 54 ATOM 54 N CYS A 7 3.609 0.328 0.517 0.00 0.00 -0.202 NA ATOM 55 C PRO A 6 4.707 -0.324 0.026 0.00 0.00 +0.254 C ATOM 56 O PRO A 6 4.677 -1.272 -0.768 0.00 0.00 -0.272 OA BRANCH 55 57 ATOM 57 CA PRO A 6 6.140 0.244 0.567 0.00 0.00 +0.172 C ATOM 58 N PRO A 6 7.345 0.580 -0.390 0.00 0.00 -0.277 N ATOM 59 C ARG A 5 8.442 -0.295 -0.640 0.00 0.00 +0.240 C ATOM 60 O ARG A 5 8.387 -1.034 -1.647 0.00 0.00 -0.273 OA ATOM 61 CD PRO A 6 7.455 1.923 -0.171 0.00 0.00 +0.094 C ATOM 62 CG PRO A 6 6.731 2.941 0.719 0.00 0.00 +0.023 C ATOM 63 CB PRO A 6 6.003 1.648 1.107 0.00 0.00 +0.025 C BRANCH 59 64 ATOM 64 CA ARG A 5 9.812 -0.193 0.227 0.00 0.00 +0.191 C BRANCH 64 65 ATOM 65 N ARG A 5 11.105 -0.094 -0.596 0.00 0.00 -0.203 NA ATOM 66 C ALA A 4 12.289 -0.429 0.046 0.00 0.00 +0.255 C ATOM 67 O ALA A 4 12.352 -0.748 1.243 0.00 0.00 -0.272 OA BRANCH 66 68 ATOM 68 CA ALA A 4 13.654 -0.436 -0.957 0.00 0.00 +0.193 C ATOM 69 CB ALA A 4 13.674 -1.889 -1.691 0.00 0.00 +0.027 C BRANCH 68 70 ATOM 70 N ALA A 4 15.010 -0.254 -0.256 0.00 0.00 -0.203 NA ATOM 71 C ASP A 3 16.040 0.257 -1.021 0.00 0.00 +0.256 C ATOM 72 O ASP A 3 15.905 0.697 -2.171 0.00 0.00 -0.272 OA BRANCH 71 73 ATOM 73 CA ASP A 3 17.505 0.326 -0.245 0.00 0.00 +0.204 C BRANCH 73 74 ATOM 74 N ASP A 3 18.657 -0.489 -0.857 0.00 0.00 -0.202 NA ATOM 75 C CYS A 2 19.838 0.046 -1.292 0.00 0.00 +0.256 C ATOM 76 O CYS A 2 20.026 1.157 -1.790 0.00 0.00 -0.272 OA BRANCH 75 77 ATOM 77 CA CYS A 2 21.071 -1.010 -1.155 0.00 0.00 +0.204 C BRANCH 77 78 ATOM 78 N CYS A 2 21.316 -1.790 -2.431 0.00 0.00 -0.202 NA ATOM 79 C ALA A 1 22.050 -2.929 -2.406 0.00 0.00 +0.253 C ATOM 80 O ALA A 1 22.368 -3.537 -3.452 0.00 0.00 -0.272 OA BRANCH 79 81 ATOM 81 CA ALA A 1 22.496 -3.506 -1.015 0.00 0.00 +0.188 C ATOM 82 N ALA A 1 21.412 -4.372 -0.506 0.00 0.00 -0.129 NA ATOM 83 CB ALA A 1 23.796 -4.524 -1.116 0.00 0.00 +0.024 C ENDBRANCH 79 81 ENDBRANCH 77 78 BRANCH 77 84 ATOM 84 CB CYS A 2 22.438 -0.415 -0.753 0.00 0.00 +0.093 C ATOM 85 SG CYS A 2 24.209 -0.062 -0.238 0.00 0.00 -0.080 S ENDBRANCH 77 84 ENDBRANCH 75 77 ENDBRANCH 73 74 BRANCH 73 86 ATOM 86 CB ASP A 3 17.842 1.720 0.232 0.00 0.00 +0.139 C BRANCH 86 87 ATOM 87 CG ASP A 3 18.136 3.116 0.883 0.00 0.00 +0.367 C ATOM 88 OD2 ASP A 3 17.911 4.187 0.214 0.00 0.00 -0.246 OA ATOM 89 OD1 ASP A 3 18.557 3.138 2.101 0.00 0.00 -0.246 OA ENDBRANCH 86 87 ENDBRANCH 73 86 ENDBRANCH 71 73 ENDBRANCH 68 70 ENDBRANCH 66 68 ENDBRANCH 64 65 BRANCH 64 90 ATOM 90 CB ARG A 5 9.797 0.906 1.220 0.00 0.00 +0.027 C BRANCH 90 91 ATOM 91 CG ARG A 5 9.985 2.003 2.292 0.00 0.00 +0.028 C BRANCH 91 92 ATOM 92 CD ARG A 5 10.350 3.047 3.371 0.00 0.00 +0.129 C BRANCH 92 93 ATOM 93 NE ARG A 5 10.767 3.914 4.310 0.00 0.00 -0.234 NA ATOM 94 CZ ARG A 5 11.896 3.656 4.888 0.00 0.00 +0.284 C ATOM 95 NH2 ARG A 5 12.364 4.611 5.905 0.00 0.00 -0.104 NA ATOM 96 NH1 ARG A 5 12.716 2.465 4.653 0.00 0.00 -0.104 NA ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 64 90 ENDBRANCH 59 64 ENDBRANCH 55 57 ENDBRANCH 53 54 BRANCH 53 97 ATOM 97 CB CYS A 7 2.601 -0.818 2.425 0.00 0.00 +0.093 C ATOM 98 SG CYS A 7 2.939 -1.261 4.193 0.00 0.00 -0.080 S ENDBRANCH 53 97 ENDBRANCH 3 53 TORSDOF 40