REMARK Name = BDB055843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C CYS A 7 -0.624 -0.945 -0.634 0.00 0.00 +0.241 C ATOM 2 N PRO A 8 0.494 -1.811 -0.449 0.00 0.00 -0.277 N ATOM 3 CA PRO A 8 1.976 -1.394 0.068 0.00 0.00 +0.172 C ATOM 4 CB PRO A 8 2.237 -2.710 0.723 0.00 0.00 +0.025 C ATOM 5 CG PRO A 8 1.443 -4.020 0.671 0.00 0.00 +0.023 C ATOM 6 CD PRO A 8 0.477 -3.128 -0.119 0.00 0.00 +0.094 C ATOM 7 O CYS A 7 -0.504 0.286 -0.667 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C PRO A 8 3.204 -0.975 -0.928 0.00 0.00 +0.254 C ATOM 9 N SER A 9 4.428 -1.527 -0.619 0.00 0.00 -0.200 NA ATOM 10 O PRO A 8 2.947 -0.286 -1.930 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 CA SER A 9 5.524 -0.561 -0.067 0.00 0.00 +0.225 C BRANCH 11 12 ATOM 12 C SER A 9 7.151 -1.155 -0.301 0.00 0.00 +0.258 C ATOM 13 N SER A 10 8.098 -0.200 -0.679 0.00 0.00 -0.200 NA ATOM 14 O SER A 9 7.376 -2.361 -0.106 0.00 0.00 -0.272 OA BRANCH 13 15 ATOM 15 CA SER A 10 9.647 -0.667 -1.005 0.00 0.00 +0.225 C BRANCH 15 16 ATOM 16 C SER A 10 10.884 0.573 -0.702 0.00 0.00 +0.258 C ATOM 17 N TYR A 11 12.221 0.193 -0.898 0.00 0.00 -0.202 NA ATOM 18 O SER A 10 10.550 1.684 -0.254 0.00 0.00 -0.272 OA BRANCH 17 19 ATOM 19 CA TYR A 11 13.393 1.199 -0.445 0.00 0.00 +0.197 C BRANCH 19 20 ATOM 20 C TYR A 11 14.704 1.474 -1.535 0.00 0.00 +0.256 C ATOM 21 N CYS A 12 15.728 2.307 -1.065 0.00 0.00 -0.202 NA ATOM 22 O TYR A 11 14.669 1.006 -2.687 0.00 0.00 -0.272 OA BRANCH 21 23 ATOM 23 CA CYS A 12 16.653 2.989 -2.105 0.00 0.00 +0.204 C BRANCH 23 24 ATOM 24 C CYS A 12 18.276 2.710 -2.325 0.00 0.00 +0.256 C ATOM 25 N ARG A 13 18.816 1.559 -1.864 0.00 0.00 -0.201 NA ATOM 26 O CYS A 12 18.933 3.461 -3.079 0.00 0.00 -0.272 OA BRANCH 25 27 ATOM 27 CA ARG A 13 19.985 1.760 -0.939 0.00 0.00 +0.218 C BRANCH 27 28 ATOM 28 C ARG A 13 21.498 1.703 -1.387 0.00 0.00 +0.378 C ATOM 29 OXT ARG A 13 21.869 1.020 -2.402 0.00 0.00 -0.244 OA ATOM 30 O ARG A 13 22.345 2.296 -0.600 0.00 0.00 -0.244 OA ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 CB ARG A 13 19.787 0.690 0.091 0.00 0.00 +0.029 C BRANCH 31 32 ATOM 32 CG ARG A 13 19.351 -0.472 1.025 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 CD ARG A 13 18.722 -1.651 1.812 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 NE ARG A 13 18.064 -2.668 2.383 0.00 0.00 -0.234 NA ATOM 35 CZ ARG A 13 18.103 -2.822 3.662 0.00 0.00 +0.284 C ATOM 36 NH2 ARG A 13 17.291 -3.885 4.249 0.00 0.00 -0.104 NA ATOM 37 NH1 ARG A 13 19.047 -2.108 4.547 0.00 0.00 -0.104 NA ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 CB CYS A 12 16.515 4.561 -1.962 0.00 0.00 +0.093 C ATOM 39 SG CYS A 12 16.487 6.465 -1.923 0.00 0.00 -0.080 S ENDBRANCH 23 38 ENDBRANCH 21 23 ENDBRANCH 19 20 BRANCH 19 40 ATOM 40 CB TYR A 11 13.936 0.742 0.909 0.00 0.00 +0.050 C BRANCH 40 41 ATOM 41 CG TYR A 11 14.461 0.391 2.220 0.00 0.00 -0.037 A ATOM 42 CD2 TYR A 11 15.794 0.611 2.557 0.00 0.00 +0.008 A ATOM 43 CE2 TYR A 11 16.304 0.236 3.833 0.00 0.00 +0.051 A ATOM 44 CZ TYR A 11 15.554 -0.369 4.864 0.00 0.00 +0.179 A ATOM 45 OH TYR A 11 16.044 -0.739 5.996 0.00 0.00 -0.288 OA ATOM 46 CE1 TYR A 11 14.201 -0.538 4.489 0.00 0.00 +0.051 A ATOM 47 CD1 TYR A 11 13.663 -0.173 3.211 0.00 0.00 +0.008 A ENDBRANCH 40 41 ENDBRANCH 19 40 ENDBRANCH 17 19 ENDBRANCH 15 16 BRANCH 15 48 ATOM 48 CB SER A 10 9.750 -1.255 -2.456 0.00 0.00 +0.207 C ATOM 49 OG SER A 10 9.837 -1.879 -3.765 0.00 0.00 -0.218 OA ENDBRANCH 15 48 ENDBRANCH 13 15 ENDBRANCH 11 12 BRANCH 11 50 ATOM 50 CB SER A 9 5.146 -0.363 1.425 0.00 0.00 +0.207 C ATOM 51 OG SER A 9 4.696 -0.153 2.792 0.00 0.00 -0.218 OA ENDBRANCH 11 50 ENDBRANCH 9 11 ENDBRANCH 3 8 BRANCH 1 52 ATOM 52 CA CYS A 7 -2.108 -1.683 -0.708 0.00 0.00 +0.203 C BRANCH 52 54 ATOM 53 C PRO A 6 -4.405 -1.275 0.155 0.00 0.00 +0.254 C ATOM 54 N CYS A 7 -3.231 -0.733 -0.304 0.00 0.00 -0.202 NA ATOM 55 O PRO A 6 -4.516 -2.145 1.028 0.00 0.00 -0.272 OA BRANCH 53 58 ATOM 56 C ARG A 5 -8.138 -1.408 -0.091 0.00 0.00 +0.240 C ATOM 57 N PRO A 6 -7.111 -0.485 0.175 0.00 0.00 -0.277 N ATOM 58 CA PRO A 6 -5.718 -0.638 -0.533 0.00 0.00 +0.172 C ATOM 59 CB PRO A 6 -5.516 0.837 -0.732 0.00 0.00 +0.025 C ATOM 60 CG PRO A 6 -6.337 2.013 -0.194 0.00 0.00 +0.023 C ATOM 61 CD PRO A 6 -7.217 0.875 0.310 0.00 0.00 +0.094 C ATOM 62 O ARG A 5 -7.898 -2.624 -0.161 0.00 0.00 -0.273 OA BRANCH 56 63 ATOM 63 CA ARG A 5 -9.604 -0.888 -0.475 0.00 0.00 +0.191 C BRANCH 63 65 ATOM 64 C ALA A 4 -11.911 -0.490 0.185 0.00 0.00 +0.255 C ATOM 65 N ARG A 5 -10.576 -0.383 0.549 0.00 0.00 -0.203 NA ATOM 66 O ALA A 4 -12.302 -0.758 -0.957 0.00 0.00 -0.272 OA BRANCH 64 68 ATOM 67 CB ALA A 4 -12.880 -1.315 2.534 0.00 0.00 +0.027 C ATOM 68 CA ALA A 4 -12.992 -0.175 1.397 0.00 0.00 +0.193 C BRANCH 68 69 ATOM 69 N ALA A 4 -14.418 -0.181 0.904 0.00 0.00 -0.203 NA ATOM 70 C ASN A 3 -15.293 0.704 1.470 0.00 0.00 +0.256 C ATOM 71 O ASN A 3 -15.051 1.464 2.400 0.00 0.00 -0.272 OA BRANCH 70 72 ATOM 72 CA ASN A 3 -16.699 0.728 0.684 0.00 0.00 +0.202 C BRANCH 72 73 ATOM 73 N ASN A 3 -17.912 1.285 1.428 0.00 0.00 -0.202 NA ATOM 74 C CYS A 2 -19.106 1.175 0.772 0.00 0.00 +0.256 C ATOM 75 O CYS A 2 -19.246 0.785 -0.405 0.00 0.00 -0.272 OA BRANCH 74 76 ATOM 76 CA CYS A 2 -20.434 1.503 1.561 0.00 0.00 +0.204 C BRANCH 76 77 ATOM 77 N CYS A 2 -20.718 0.861 2.882 0.00 0.00 -0.202 NA ATOM 78 C GLN A 1 -21.219 -0.391 2.900 0.00 0.00 +0.253 C ATOM 79 O GLN A 1 -22.028 -0.770 3.765 0.00 0.00 -0.272 OA BRANCH 78 80 ATOM 80 CA GLN A 1 -20.622 -1.409 1.878 0.00 0.00 +0.189 C ATOM 81 N GLN A 1 -20.797 -2.769 2.440 0.00 0.00 -0.129 NA BRANCH 80 82 ATOM 82 CB GLN A 1 -21.330 -1.374 0.577 0.00 0.00 +0.032 C BRANCH 82 83 ATOM 83 CG GLN A 1 -21.920 -1.056 -0.805 0.00 0.00 +0.090 C BRANCH 83 84 ATOM 84 CD GLN A 1 -22.384 -0.559 -2.062 0.00 0.00 +0.261 C ATOM 85 OE1 GLN A 1 -22.843 -1.284 -2.941 0.00 0.00 -0.272 OA ATOM 86 NE2 GLN A 1 -22.403 0.877 -2.296 0.00 0.00 -0.088 NA ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 80 82 ENDBRANCH 78 80 ENDBRANCH 76 77 BRANCH 76 87 ATOM 87 CB CYS A 2 -20.887 2.960 1.582 0.00 0.00 +0.093 C ATOM 88 SG CYS A 2 -21.723 4.632 1.506 0.00 0.00 -0.080 S ENDBRANCH 76 87 ENDBRANCH 74 76 ENDBRANCH 72 73 BRANCH 72 89 ATOM 89 CB ASN A 3 -16.459 1.532 -0.542 0.00 0.00 +0.113 C BRANCH 89 90 ATOM 90 CG ASN A 3 -16.164 2.234 -1.734 0.00 0.00 +0.263 C ATOM 91 OD1 ASN A 3 -16.506 1.870 -2.860 0.00 0.00 -0.272 OA ATOM 92 ND2 ASN A 3 -15.424 3.498 -1.628 0.00 0.00 -0.088 NA ENDBRANCH 89 90 ENDBRANCH 72 89 ENDBRANCH 70 72 ENDBRANCH 68 69 ENDBRANCH 64 68 ENDBRANCH 63 65 BRANCH 63 93 ATOM 93 CB ARG A 5 -9.450 0.076 -1.589 0.00 0.00 +0.027 C BRANCH 93 94 ATOM 94 CG ARG A 5 -9.038 0.933 -2.788 0.00 0.00 +0.028 C BRANCH 94 95 ATOM 95 CD ARG A 5 -8.389 1.609 -4.013 0.00 0.00 +0.129 C BRANCH 95 96 ATOM 96 NE ARG A 5 -7.754 2.030 -5.115 0.00 0.00 -0.234 NA ATOM 97 CZ ARG A 5 -7.191 1.107 -5.824 0.00 0.00 +0.284 C ATOM 98 NH2 ARG A 5 -7.276 -0.316 -5.550 0.00 0.00 -0.104 NA ATOM 99 NH1 ARG A 5 -6.476 1.532 -7.023 0.00 0.00 -0.104 NA ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 63 93 ENDBRANCH 56 63 ENDBRANCH 53 58 ENDBRANCH 52 54 BRANCH 52 100 ATOM 100 CB CYS A 7 -2.427 -2.190 -2.104 0.00 0.00 +0.093 C ATOM 101 SG CYS A 7 -2.989 -2.909 -3.708 0.00 0.00 -0.080 S ENDBRANCH 52 100 ENDBRANCH 1 52 TORSDOF 43