REMARK Name = BDB055844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 8 -0.892 -1.804 -1.977 0.00 0.00 +0.162 C ATOM 2 N PRO A 8 0.116 -1.935 -0.908 0.00 0.00 -0.288 N ATOM 3 C CYS A 7 0.567 -0.851 -0.182 0.00 0.00 +0.237 C ATOM 4 O CYS A 7 0.165 0.298 -0.414 0.00 0.00 -0.274 OA ATOM 5 CD PRO A 8 0.874 -3.178 -1.066 0.00 0.00 +0.109 C ATOM 6 CG PRO A 8 0.573 -3.627 -2.489 0.00 0.00 +0.021 C ATOM 7 CB PRO A 8 -0.852 -3.156 -2.701 0.00 0.00 +0.033 C ENDROOT BRANCH 1 10 ATOM 8 N LEU A 9 -2.420 -0.497 -0.551 0.00 0.00 -0.302 N ATOM 9 H LEU A 9 -1.636 0.150 -0.540 0.00 0.00 +0.150 HD ATOM 10 C PRO A 8 -2.329 -1.521 -1.476 0.00 0.00 +0.234 C ATOM 11 O PRO A 8 -3.321 -2.080 -1.940 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 CA LEU A 9 -3.696 -0.019 -0.022 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LEU A 9 -4.321 -1.140 0.876 0.00 0.00 +0.234 C ATOM 14 N THR A 10 -5.590 -0.894 1.350 0.00 0.00 -0.300 N ATOM 15 H THR A 10 -6.153 -0.187 0.880 0.00 0.00 +0.150 HD ATOM 16 O LEU A 9 -3.683 -2.127 1.246 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA THR A 10 -6.358 -1.917 2.083 0.00 0.00 +0.187 C BRANCH 17 18 ATOM 18 C THR A 10 -7.830 -1.484 2.037 0.00 0.00 +0.236 C ATOM 19 N ALA A 11 -8.036 -0.182 2.458 0.00 0.00 -0.303 N ATOM 20 H ALA A 11 -7.281 0.245 2.998 0.00 0.00 +0.149 HD ATOM 21 O THR A 10 -8.747 -2.240 1.732 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA ALA A 11 -9.377 0.357 2.567 0.00 0.00 +0.156 C ATOM 23 CB ALA A 11 -9.419 1.552 3.515 0.00 0.00 +0.038 C BRANCH 22 24 ATOM 24 C ALA A 11 -9.871 0.798 1.177 0.00 0.00 +0.234 C ATOM 25 N CYS A 12 -11.241 0.831 1.034 0.00 0.00 -0.302 N ATOM 26 H CYS A 12 -11.843 0.568 1.806 0.00 0.00 +0.150 HD ATOM 27 O ALA A 11 -9.122 1.161 0.269 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 CA CYS A 12 -11.919 1.229 -0.201 0.00 0.00 +0.168 C BRANCH 28 29 ATOM 29 C CYS A 12 -13.284 1.831 0.186 0.00 0.00 +0.235 C ATOM 30 N TRP A 13 -13.892 2.555 -0.818 0.00 0.00 -0.301 N ATOM 31 H TRP A 13 -13.266 2.984 -1.480 0.00 0.00 +0.150 HD ATOM 32 O CYS A 12 -13.779 1.672 1.297 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 CA TRP A 13 -15.173 3.248 -0.623 0.00 0.00 +0.186 C BRANCH 33 34 ATOM 34 C TRP A 13 -14.940 4.483 0.248 0.00 0.00 +0.326 C ATOM 35 O TRP A 13 -13.904 5.135 0.290 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 OXT TRP A 13 -16.015 4.895 0.945 0.00 0.00 -0.479 OA ATOM 37 HXT TRP A 13 -15.686 5.668 1.449 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 CB TRP A 13 -16.327 2.361 -0.128 0.00 0.00 +0.071 C BRANCH 38 39 ATOM 39 CG TRP A 13 -16.624 1.149 -0.972 0.00 0.00 -0.020 A ATOM 40 CD2 TRP A 13 -17.061 -0.128 -0.478 0.00 0.00 +0.003 A ATOM 41 CE2 TRP A 13 -17.255 -0.961 -1.579 0.00 0.00 +0.047 A ATOM 42 CZ2 TRP A 13 -17.695 -2.286 -1.458 0.00 0.00 +0.026 A ATOM 43 CH2 TRP A 13 -17.953 -2.770 -0.174 0.00 0.00 +0.002 A ATOM 44 CZ3 TRP A 13 -17.772 -1.962 0.945 0.00 0.00 +0.001 A ATOM 45 NE1 TRP A 13 -16.934 -0.234 -2.700 0.00 0.00 -0.360 N ATOM 46 HE1 TRP A 13 -16.980 -0.591 -3.644 0.00 0.00 +0.165 HD ATOM 47 CE3 TRP A 13 -17.321 -0.647 0.809 0.00 0.00 +0.010 A ATOM 48 CD1 TRP A 13 -16.575 1.044 -2.351 0.00 0.00 +0.087 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 49 ATOM 49 CB CYS A 12 -12.160 0.052 -1.160 0.00 0.00 +0.097 C BRANCH 49 50 ATOM 50 SG CYS A 12 -10.695 -0.454 -2.127 0.00 0.00 -0.176 S ATOM 51 HG CYS A 12 -9.772 0.175 -1.381 0.00 0.00 +0.102 HD ENDBRANCH 49 50 ENDBRANCH 28 49 ENDBRANCH 25 28 ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 52 ATOM 52 CB THR A 10 -5.964 -2.059 3.573 0.00 0.00 +0.141 C ATOM 53 CG2 THR A 10 -4.902 -3.116 3.863 0.00 0.00 +0.040 C BRANCH 52 54 ATOM 54 OG1 THR A 10 -5.523 -0.793 4.096 0.00 0.00 -0.390 OA ATOM 55 HG1 THR A 10 -4.632 -0.641 3.719 0.00 0.00 +0.210 HD ENDBRANCH 52 54 ENDBRANCH 17 52 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 56 ATOM 56 CB LEU A 9 -4.637 0.545 -1.109 0.00 0.00 +0.034 C BRANCH 56 58 ATOM 57 CD1 LEU A 9 -3.406 2.767 -1.352 0.00 0.00 +0.007 C ATOM 58 CG LEU A 9 -3.970 1.544 -2.080 0.00 0.00 -0.015 C ATOM 59 CD2 LEU A 9 -4.979 2.000 -3.131 0.00 0.00 +0.007 C ENDBRANCH 56 58 ENDBRANCH 12 56 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 60 ATOM 60 CA CYS A 7 1.495 -1.121 1.025 0.00 0.00 +0.169 C BRANCH 60 61 ATOM 61 N CYS A 7 2.514 -0.066 1.015 0.00 0.00 -0.302 N ATOM 62 H CYS A 7 2.200 0.875 1.209 0.00 0.00 +0.150 HD ATOM 63 C PRO A 6 3.659 -0.209 0.253 0.00 0.00 +0.234 C ATOM 64 O PRO A 6 3.897 -1.227 -0.393 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 CA PRO A 6 4.538 1.053 0.210 0.00 0.00 +0.162 C ATOM 66 N PRO A 6 5.930 0.791 -0.155 0.00 0.00 -0.288 N ATOM 67 C ARG A 5 6.782 0.239 0.789 0.00 0.00 +0.237 C ATOM 68 O ARG A 5 6.353 -0.010 1.920 0.00 0.00 -0.274 OA ATOM 69 CD PRO A 6 6.295 1.507 -1.362 0.00 0.00 +0.109 C ATOM 70 CG PRO A 6 5.284 2.641 -1.430 0.00 0.00 +0.021 C ATOM 71 CB PRO A 6 4.020 1.995 -0.884 0.00 0.00 +0.033 C BRANCH 67 72 ATOM 72 CA ARG A 5 8.276 0.045 0.408 0.00 0.00 +0.159 C BRANCH 72 73 ATOM 73 N ARG A 5 9.084 -0.325 1.568 0.00 0.00 -0.302 N ATOM 74 H ARG A 5 9.774 0.346 1.908 0.00 0.00 +0.150 HD ATOM 75 C ALA A 4 9.073 -1.566 2.162 0.00 0.00 +0.234 C ATOM 76 O ALA A 4 8.344 -2.492 1.824 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 CA ALA A 4 10.083 -1.735 3.315 0.00 0.00 +0.156 C ATOM 78 CB ALA A 4 9.778 -0.830 4.508 0.00 0.00 +0.038 C BRANCH 77 79 ATOM 79 N ALA A 4 11.465 -1.631 2.819 0.00 0.00 -0.303 N ATOM 80 H ALA A 4 11.838 -2.488 2.428 0.00 0.00 +0.149 HD ATOM 81 C ALA A 3 12.097 -0.453 2.484 0.00 0.00 +0.234 C ATOM 82 O ALA A 3 11.527 0.639 2.541 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 CA ALA A 3 13.550 -0.626 1.990 0.00 0.00 +0.156 C ATOM 84 CB ALA A 3 14.400 -1.323 3.041 0.00 0.00 +0.038 C BRANCH 83 85 ATOM 85 N ALA A 3 14.114 0.685 1.698 0.00 0.00 -0.303 N ATOM 86 H ALA A 3 14.131 1.335 2.478 0.00 0.00 +0.149 HD ATOM 87 C CYS A 2 14.015 1.248 0.447 0.00 0.00 +0.235 C ATOM 88 O CYS A 2 13.546 0.653 -0.526 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 CA CYS A 2 14.518 2.707 0.362 0.00 0.00 +0.168 C BRANCH 89 90 ATOM 90 N CYS A 2 14.736 3.008 -1.059 0.00 0.00 -0.302 N ATOM 91 H CYS A 2 13.994 2.692 -1.677 0.00 0.00 +0.150 HD ATOM 92 C GLY A 1 16.005 2.897 -1.590 0.00 0.00 +0.227 C ATOM 93 O GLY A 1 17.009 2.761 -0.893 0.00 0.00 -0.274 OA BRANCH 92 94 ATOM 94 CA GLY A 1 16.100 3.001 -3.116 0.00 0.00 +0.174 C BRANCH 94 95 ATOM 95 N GLY A 1 14.802 2.882 -3.795 0.00 0.00 -0.322 NA ATOM 96 H1 GLY A 1 14.178 3.619 -3.482 0.00 0.00 +0.119 HD ATOM 97 H2 GLY A 1 14.386 1.978 -3.584 0.00 0.00 +0.119 HD ENDBRANCH 94 95 ENDBRANCH 92 94 ENDBRANCH 89 90 BRANCH 89 98 ATOM 98 CB CYS A 2 13.484 3.665 0.959 0.00 0.00 +0.097 C BRANCH 98 99 ATOM 99 SG CYS A 2 13.658 3.837 2.765 0.00 0.00 -0.176 S ATOM 100 HG CYS A 2 14.808 4.537 2.748 0.00 0.00 +0.102 HD ENDBRANCH 98 99 ENDBRANCH 89 98 ENDBRANCH 87 89 ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 77 79 ENDBRANCH 75 77 ENDBRANCH 72 73 BRANCH 72 101 ATOM 101 CB ARG A 5 8.522 -0.875 -0.797 0.00 0.00 +0.033 C BRANCH 101 102 ATOM 102 CG ARG A 5 9.998 -0.868 -1.222 0.00 0.00 +0.026 C BRANCH 102 103 ATOM 103 CD ARG A 5 10.251 -1.613 -2.531 0.00 0.00 +0.145 C BRANCH 103 104 ATOM 104 NE ARG A 5 9.944 -3.027 -2.348 0.00 0.00 -0.253 NA ATOM 105 CZ ARG A 5 10.208 -3.835 -3.300 0.00 0.00 +0.188 C BRANCH 105 106 ATOM 106 NH2 ARG A 5 10.753 -3.597 -4.516 0.00 0.00 -0.370 N ATOM 107 HH21 ARG A 5 10.317 -4.160 -5.238 0.00 0.00 +0.159 HD ATOM 108 HH22 ARG A 5 10.774 -2.620 -4.781 0.00 0.00 +0.159 HD ENDBRANCH 105 106 BRANCH 105 109 ATOM 109 NH1 ARG A 5 9.944 -5.152 -3.162 0.00 0.00 -0.370 N ATOM 110 HH11 ARG A 5 10.748 -5.720 -3.404 0.00 0.00 +0.159 HD ATOM 111 HH12 ARG A 5 9.662 -5.332 -2.202 0.00 0.00 +0.159 HD ENDBRANCH 105 109 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 72 101 ENDBRANCH 67 72 ENDBRANCH 63 65 ENDBRANCH 60 61 BRANCH 60 112 ATOM 112 CB CYS A 7 0.676 -1.053 2.329 0.00 0.00 +0.097 C BRANCH 112 113 ATOM 113 SG CYS A 7 -0.405 -2.495 2.609 0.00 0.00 -0.176 S ATOM 114 HG CYS A 7 -1.323 -2.209 1.664 0.00 0.00 +0.102 HD ENDBRANCH 112 113 ENDBRANCH 60 112 ENDBRANCH 3 60 TORSDOF 43