REMARK Name = BDB056084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA CYS A 4 4.979 0.744 -1.997 0.00 0.00 +0.169 C ATOM 2 C CYS A 4 5.231 -0.777 -1.984 0.00 0.00 +0.235 C ATOM 3 O CYS A 4 5.886 -1.276 -2.909 0.00 0.00 -0.274 OA ATOM 4 N ARG A 5 4.779 -1.597 -1.006 0.00 0.00 -0.302 N ATOM 5 H ARG A 5 5.118 -2.549 -1.153 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 5 3.700 -1.459 -0.013 0.00 0.00 +0.159 C ATOM 7 C ARG A 5 2.922 -2.808 -0.035 0.00 0.00 +0.234 C ATOM 8 O ARG A 5 2.410 -3.228 -1.072 0.00 0.00 -0.274 OA ATOM 9 N TRP A 6 2.969 -3.618 1.078 0.00 0.00 -0.302 N ATOM 10 H TRP A 6 3.312 -3.251 1.953 0.00 0.00 +0.150 HD ATOM 11 CA TRP A 6 2.374 -4.976 1.111 0.00 0.00 +0.163 C ATOM 12 C TRP A 6 0.846 -4.856 1.337 0.00 0.00 +0.234 C ATOM 13 O TRP A 6 0.321 -3.783 1.658 0.00 0.00 -0.274 OA ATOM 14 N TYR A 7 0.102 -6.020 1.254 0.00 0.00 -0.302 N ATOM 15 H TYR A 7 0.441 -6.723 0.605 0.00 0.00 +0.150 HD ATOM 16 CA TYR A 7 -1.360 -5.909 1.335 0.00 0.00 +0.163 C ATOM 17 C TYR A 7 -1.877 -5.344 -0.001 0.00 0.00 +0.234 C ATOM 18 O TYR A 7 -1.274 -5.531 -1.059 0.00 0.00 -0.274 OA ATOM 19 N CYS A 8 -3.043 -4.634 -0.067 0.00 0.00 -0.302 N ATOM 20 H CYS A 8 -3.171 -4.313 -1.020 0.00 0.00 +0.150 HD ATOM 21 CA CYS A 8 -3.667 -3.762 0.954 0.00 0.00 +0.169 C ATOM 22 CB CYS A 8 -2.668 -2.766 1.575 0.00 0.00 +0.112 C ATOM 23 SG CYS A 8 -3.438 -1.156 1.992 0.00 0.00 -0.091 S ATOM 24 SG CYS A 18 -4.062 -0.450 0.158 0.00 0.00 -0.091 S ATOM 25 CB CYS A 18 -3.648 1.319 0.236 0.00 0.00 +0.114 C ATOM 26 CA CYS A 18 -2.190 1.692 -0.047 0.00 0.00 +0.192 C ATOM 27 N CYS A 18 -1.223 0.975 0.794 0.00 0.00 -0.300 N ATOM 28 H CYS A 18 -1.285 -0.042 0.759 0.00 0.00 +0.150 HD ATOM 29 C ASN A 17 0.045 1.386 1.089 0.00 0.00 +0.234 C ATOM 30 CA ASN A 17 0.342 2.902 1.139 0.00 0.00 +0.168 C ATOM 31 N ASN A 17 1.786 3.087 1.174 0.00 0.00 -0.302 N ATOM 32 H ASN A 17 2.250 2.439 1.814 0.00 0.00 +0.150 HD ATOM 33 C CYS A 16 2.648 3.571 0.239 0.00 0.00 +0.235 C ATOM 34 CA CYS A 16 2.202 4.619 -0.805 0.00 0.00 +0.169 C ATOM 35 N CYS A 16 1.066 4.249 -1.653 0.00 0.00 -0.302 N ATOM 36 H CYS A 16 1.177 3.380 -2.179 0.00 0.00 +0.150 HD ATOM 37 C LYS A 15 0.050 5.019 -2.144 0.00 0.00 +0.234 C ATOM 38 CA LYS A 15 -0.286 6.408 -1.508 0.00 0.00 +0.159 C ATOM 39 N LYS A 15 -1.578 6.880 -2.031 0.00 0.00 -0.302 N ATOM 40 H LYS A 15 -1.570 7.431 -2.879 0.00 0.00 +0.150 HD ATOM 41 C ALA A 14 -2.847 6.503 -1.683 0.00 0.00 +0.234 C ATOM 42 CA ALA A 14 -3.057 5.416 -0.617 0.00 0.00 +0.156 C ATOM 43 N ALA A 14 -4.146 4.537 -1.055 0.00 0.00 -0.303 N ATOM 44 H ALA A 14 -3.937 4.095 -1.943 0.00 0.00 +0.149 HD ATOM 45 C PRO A 13 -5.497 4.771 -1.039 0.00 0.00 +0.234 C ATOM 46 CA PRO A 13 -6.186 5.410 0.180 0.00 0.00 +0.162 C ATOM 47 N PRO A 13 -7.544 4.856 0.205 0.00 0.00 -0.288 N ATOM 48 C GLU A 12 -7.739 3.565 0.626 0.00 0.00 +0.237 C ATOM 49 CA GLU A 12 -8.966 2.779 0.113 0.00 0.00 +0.160 C ATOM 50 N GLU A 12 -8.740 2.584 -1.331 0.00 0.00 -0.302 N ATOM 51 H GLU A 12 -8.073 3.256 -1.735 0.00 0.00 +0.150 HD ATOM 52 C THR A 11 -8.552 1.364 -1.922 0.00 0.00 +0.236 C ATOM 53 CA THR A 11 -9.464 0.192 -1.533 0.00 0.00 +0.187 C ATOM 54 N THR A 11 -8.606 -1.014 -1.489 0.00 0.00 -0.300 N ATOM 55 H THR A 11 -8.195 -1.157 -2.409 0.00 0.00 +0.150 HD ATOM 56 C PHE A 10 -9.108 -2.182 -0.977 0.00 0.00 +0.234 C ATOM 57 CA PHE A 10 -9.320 -2.239 0.546 0.00 0.00 +0.163 C ATOM 58 N PHE A 10 -8.047 -2.016 1.241 0.00 0.00 -0.302 N ATOM 59 H PHE A 10 -7.956 -1.125 1.719 0.00 0.00 +0.150 HD ATOM 60 C LEU A 9 -7.030 -2.839 1.596 0.00 0.00 +0.234 C ATOM 61 CA LEU A 9 -6.801 -4.259 0.995 0.00 0.00 +0.159 C ATOM 62 N LEU A 9 -5.758 -4.943 1.800 0.00 0.00 -0.302 N ATOM 63 H LEU A 9 -6.098 -5.434 2.615 0.00 0.00 +0.150 HD ATOM 64 O LEU A 9 -6.292 -2.404 2.489 0.00 0.00 -0.274 OA ATOM 65 O PHE A 10 -9.371 -3.099 -1.753 0.00 0.00 -0.274 OA ATOM 66 O THR A 11 -7.708 1.242 -2.810 0.00 0.00 -0.274 OA ATOM 67 O GLU A 12 -6.868 2.967 1.276 0.00 0.00 -0.274 OA ATOM 68 CD PRO A 13 -8.532 5.881 -0.116 0.00 0.00 +0.109 C ATOM 69 CG PRO A 13 -7.734 7.061 -0.640 0.00 0.00 +0.021 C ATOM 70 CB PRO A 13 -6.379 6.913 0.045 0.00 0.00 +0.033 C ATOM 71 O PRO A 13 -6.158 4.372 -2.009 0.00 0.00 -0.274 OA ATOM 72 CB ALA A 14 -3.124 5.966 0.795 0.00 0.00 +0.038 C ATOM 73 O ALA A 14 -3.787 7.046 -2.260 0.00 0.00 -0.274 OA ATOM 74 O LYS A 15 -0.664 4.521 -3.021 0.00 0.00 -0.274 OA ATOM 75 CB CYS A 16 3.392 5.123 -1.653 0.00 0.00 +0.112 C ATOM 76 SG CYS A 16 4.427 3.982 -2.655 0.00 0.00 -0.091 S ATOM 77 SG CYS A 4 3.199 2.512 -3.379 0.00 0.00 -0.091 S ATOM 78 O CYS A 16 3.828 3.245 0.362 0.00 0.00 -0.274 OA ATOM 79 O ASN A 17 0.909 0.542 1.345 0.00 0.00 -0.274 OA ATOM 80 C CYS A 8 -4.443 -4.590 2.001 0.00 0.00 +0.235 C ATOM 81 O CYS A 8 -3.885 -5.064 2.993 0.00 0.00 -0.274 OA ATOM 82 CB CYS A 4 3.499 1.051 -2.288 0.00 0.00 +0.112 C ENDROOT BRANCH 1 84 ATOM 83 C LEU A 3 6.725 1.600 -0.308 0.00 0.00 +0.234 C ATOM 84 N CYS A 4 5.458 1.371 -0.759 0.00 0.00 -0.302 N ATOM 85 H CYS A 4 4.803 1.990 -0.271 0.00 0.00 +0.150 HD ATOM 86 O LEU A 3 6.825 2.291 0.715 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 CA LEU A 3 7.966 0.976 -0.994 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 N LEU A 3 8.997 0.871 0.051 0.00 0.00 -0.302 N ATOM 89 H LEU A 3 8.783 0.152 0.730 0.00 0.00 +0.150 HD ATOM 90 C GLN A 2 9.719 1.961 0.506 0.00 0.00 +0.234 C ATOM 91 O GLN A 2 9.760 3.052 -0.068 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 CA GLN A 2 10.428 1.801 1.879 0.00 0.00 +0.159 C BRANCH 92 93 ATOM 93 N GLN A 2 11.526 2.779 1.884 0.00 0.00 -0.303 N ATOM 94 H GLN A 2 11.169 3.729 1.817 0.00 0.00 +0.149 HD ATOM 95 C HIS A 1 12.684 2.580 1.155 0.00 0.00 +0.231 C ATOM 96 O HIS A 1 13.040 1.479 0.746 0.00 0.00 -0.274 OA BRANCH 95 97 ATOM 97 CA HIS A 1 13.504 3.869 0.877 0.00 0.00 +0.143 C BRANCH 97 98 ATOM 98 N HIS A 1 13.174 4.929 1.875 0.00 0.00 -0.320 NA ATOM 99 H1 HIS A 1 12.971 4.475 2.763 0.00 0.00 +0.119 HD ATOM 100 H2 HIS A 1 12.323 5.417 1.592 0.00 0.00 +0.119 HD ENDBRANCH 97 98 BRANCH 97 101 ATOM 101 CB HIS A 1 13.226 4.374 -0.554 0.00 0.00 +0.082 C BRANCH 101 102 ATOM 102 CG HIS A 1 14.213 3.872 -1.554 0.00 0.00 +0.037 A ATOM 103 ND1 HIS A 1 15.247 4.633 -2.037 0.00 0.00 -0.348 N ATOM 104 HD1 HIS A 1 15.452 5.590 -1.784 0.00 0.00 +0.166 HD ATOM 105 CE1 HIS A 1 15.920 3.886 -2.957 0.00 0.00 +0.196 A ATOM 106 NE2 HIS A 1 15.390 2.691 -3.088 0.00 0.00 -0.244 NA ATOM 107 CD2 HIS A 1 14.325 2.668 -2.221 0.00 0.00 +0.133 A ENDBRANCH 101 102 ENDBRANCH 97 101 ENDBRANCH 95 97 ENDBRANCH 92 93 BRANCH 92 108 ATOM 108 CB GLN A 2 10.790 0.376 2.290 0.00 0.00 +0.041 C BRANCH 108 109 ATOM 109 CG GLN A 2 11.592 0.285 3.584 0.00 0.00 +0.098 C BRANCH 109 110 ATOM 110 CD GLN A 2 11.547 -1.115 4.165 0.00 0.00 +0.211 C ATOM 111 OE1 GLN A 2 10.753 -1.988 3.824 0.00 0.00 -0.276 OA ATOM 112 NE2 GLN A 2 12.438 -1.331 5.176 0.00 0.00 -0.329 N ATOM 113 HE21 GLN A 2 12.481 -2.264 5.564 0.00 0.00 +0.145 HD ATOM 114 HE22 GLN A 2 13.231 -0.723 5.326 0.00 0.00 +0.145 HD ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 92 108 ENDBRANCH 90 92 ENDBRANCH 87 88 BRANCH 87 115 ATOM 115 CB LEU A 3 8.383 1.704 -2.285 0.00 0.00 +0.034 C BRANCH 115 117 ATOM 116 CD1 LEU A 3 9.607 1.716 -4.471 0.00 0.00 +0.007 C ATOM 117 CG LEU A 3 9.384 0.931 -3.172 0.00 0.00 -0.015 C ATOM 118 CD2 LEU A 3 10.739 0.667 -2.511 0.00 0.00 +0.007 C ENDBRANCH 115 117 ENDBRANCH 87 115 ENDBRANCH 83 87 ENDBRANCH 1 84 BRANCH 53 119 ATOM 119 CB THR A 11 -10.556 0.055 -2.637 0.00 0.00 +0.141 C ATOM 120 CG2 THR A 11 -11.579 1.183 -2.607 0.00 0.00 +0.040 C BRANCH 119 121 ATOM 121 OG1 THR A 11 -11.303 -1.163 -2.478 0.00 0.00 -0.390 OA ATOM 122 HG1 THR A 11 -10.707 -1.899 -2.747 0.00 0.00 +0.210 HD ENDBRANCH 119 121 ENDBRANCH 53 119 BRANCH 26 123 ATOM 123 C CYS A 18 -1.796 1.587 -1.529 0.00 0.00 +0.326 C ATOM 124 O CYS A 18 -0.706 1.226 -1.948 0.00 0.00 -0.249 OA BRANCH 123 125 ATOM 125 OXT CYS A 18 -2.708 2.116 -2.369 0.00 0.00 -0.479 OA ATOM 126 HXT CYS A 18 -2.280 2.096 -3.256 0.00 0.00 +0.295 HD ENDBRANCH 123 125 ENDBRANCH 26 123 BRANCH 49 127 ATOM 127 CB GLU A 12 -10.361 3.324 0.412 0.00 0.00 +0.043 C BRANCH 127 128 ATOM 128 CG GLU A 12 -10.581 3.671 1.882 0.00 0.00 +0.123 C BRANCH 128 129 ATOM 129 CD GLU A 12 -11.773 4.576 2.018 0.00 0.00 +0.305 C ATOM 130 OE1 GLU A 12 -11.894 5.672 1.497 0.00 0.00 -0.251 OA BRANCH 129 131 ATOM 131 OE2 GLU A 12 -12.755 4.051 2.772 0.00 0.00 -0.481 OA ATOM 132 HE2 GLU A 12 -13.479 4.711 2.738 0.00 0.00 +0.295 HD ENDBRANCH 129 131 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 49 127 BRANCH 30 133 ATOM 133 CB ASN A 17 -0.362 3.579 2.319 0.00 0.00 +0.127 C BRANCH 133 134 ATOM 134 CG ASN A 17 0.094 3.094 3.678 0.00 0.00 +0.213 C ATOM 135 OD1 ASN A 17 1.088 2.409 3.886 0.00 0.00 -0.276 OA ATOM 136 ND2 ASN A 17 -0.685 3.521 4.714 0.00 0.00 -0.329 N ATOM 137 HD21 ASN A 17 -0.422 3.172 5.632 0.00 0.00 +0.145 HD ATOM 138 HD22 ASN A 17 -1.646 3.810 4.592 0.00 0.00 +0.145 HD ENDBRANCH 133 134 ENDBRANCH 30 133 BRANCH 38 139 ATOM 139 CB LYS A 15 0.764 7.495 -1.770 0.00 0.00 +0.032 C BRANCH 139 140 ATOM 140 CG LYS A 15 0.385 8.904 -1.283 0.00 0.00 +0.003 C BRANCH 140 141 ATOM 141 CD LYS A 15 -0.015 8.958 0.194 0.00 0.00 +0.015 C BRANCH 141 142 ATOM 142 CE LYS A 15 -0.367 10.367 0.673 0.00 0.00 +0.077 C BRANCH 142 143 ATOM 143 NZ LYS A 15 0.786 11.246 0.751 0.00 0.00 -0.330 NA ATOM 144 HZ1 LYS A 15 1.530 10.825 1.311 0.00 0.00 +0.118 HD ATOM 145 HZ2 LYS A 15 1.184 11.415 -0.170 0.00 0.00 +0.118 HD ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 38 139 BRANCH 57 146 ATOM 146 CB PHE A 10 -10.080 -3.477 1.042 0.00 0.00 +0.067 C BRANCH 146 147 ATOM 147 CG PHE A 10 -11.553 -3.191 1.211 0.00 0.00 -0.045 A ATOM 148 CD2 PHE A 10 -12.425 -3.280 0.119 0.00 0.00 +0.004 A ATOM 149 CE2 PHE A 10 -13.776 -2.975 0.271 0.00 0.00 +0.000 A ATOM 150 CZ PHE A 10 -14.270 -2.575 1.514 0.00 0.00 +0.000 A ATOM 151 CE1 PHE A 10 -13.410 -2.485 2.607 0.00 0.00 +0.000 A ATOM 152 CD1 PHE A 10 -12.056 -2.786 2.456 0.00 0.00 +0.004 A ENDBRANCH 146 147 ENDBRANCH 57 146 BRANCH 61 153 ATOM 153 CB LEU A 9 -6.553 -4.337 -0.518 0.00 0.00 +0.034 C BRANCH 153 154 ATOM 154 CG LEU A 9 -7.331 -5.465 -1.231 0.00 0.00 -0.015 C ATOM 155 CD2 LEU A 9 -7.080 -5.380 -2.739 0.00 0.00 +0.007 C ATOM 156 CD1 LEU A 9 -6.941 -6.854 -0.722 0.00 0.00 +0.007 C ENDBRANCH 153 154 ENDBRANCH 61 153 BRANCH 16 157 ATOM 157 CB TYR A 7 -2.053 -7.230 1.707 0.00 0.00 +0.067 C BRANCH 157 158 ATOM 158 CG TYR A 7 -1.842 -8.411 0.791 0.00 0.00 -0.045 A ATOM 159 CD2 TYR A 7 -2.590 -8.547 -0.386 0.00 0.00 +0.007 A ATOM 160 CE2 TYR A 7 -2.442 -9.676 -1.194 0.00 0.00 +0.045 A ATOM 161 CZ TYR A 7 -1.555 -10.674 -0.823 0.00 0.00 +0.117 A ATOM 162 CE1 TYR A 7 -0.796 -10.554 0.340 0.00 0.00 +0.045 A ATOM 163 CD1 TYR A 7 -0.932 -9.421 1.140 0.00 0.00 +0.007 A BRANCH 161 164 ATOM 164 OH TYR A 7 -1.438 -11.762 -1.636 0.00 0.00 -0.507 OA ATOM 165 HH TYR A 7 -0.688 -12.291 -1.317 0.00 0.00 +0.292 HD ENDBRANCH 161 164 ENDBRANCH 157 158 ENDBRANCH 16 157 BRANCH 11 166 ATOM 166 CB TRP A 6 2.771 -5.825 -0.112 0.00 0.00 +0.069 C BRANCH 166 167 ATOM 167 CG TRP A 6 2.997 -7.283 0.169 0.00 0.00 -0.020 A ATOM 168 CD2 TRP A 6 2.526 -8.382 -0.626 0.00 0.00 +0.003 A ATOM 169 CE2 TRP A 6 3.071 -9.550 -0.092 0.00 0.00 +0.047 A ATOM 170 CZ2 TRP A 6 2.866 -10.814 -0.659 0.00 0.00 +0.026 A ATOM 171 CH2 TRP A 6 2.081 -10.885 -1.811 0.00 0.00 +0.002 A ATOM 172 CZ3 TRP A 6 1.504 -9.741 -2.356 0.00 0.00 +0.001 A ATOM 173 NE1 TRP A 6 3.811 -9.186 1.010 0.00 0.00 -0.360 N ATOM 174 HE1 TRP A 6 4.333 -9.827 1.591 0.00 0.00 +0.165 HD ATOM 175 CE3 TRP A 6 1.709 -8.487 -1.768 0.00 0.00 +0.010 A ATOM 176 CD1 TRP A 6 3.786 -7.825 1.165 0.00 0.00 +0.087 A ENDBRANCH 166 167 ENDBRANCH 11 166 BRANCH 6 177 ATOM 177 CB ARG A 5 4.163 -0.907 1.351 0.00 0.00 +0.033 C BRANCH 177 178 ATOM 178 CG ARG A 5 5.634 -1.139 1.727 0.00 0.00 +0.023 C BRANCH 178 179 ATOM 179 CD ARG A 5 6.003 -2.575 2.095 0.00 0.00 +0.115 C BRANCH 179 180 ATOM 180 NE ARG A 5 7.452 -2.715 2.150 0.00 0.00 -0.356 N ATOM 181 HE ARG A 5 7.892 -2.224 2.922 0.00 0.00 +0.162 HD BRANCH 180 182 ATOM 182 CZ ARG A 5 8.183 -2.768 1.015 0.00 0.00 +0.188 C ATOM 183 NH1 ARG A 5 7.685 -2.992 -0.145 0.00 0.00 -0.269 NA ATOM 184 HH1 ARG A 5 8.415 -2.948 -0.859 0.00 0.00 +0.190 HD BRANCH 182 185 ATOM 185 NH2 ARG A 5 9.486 -2.509 1.216 0.00 0.00 -0.370 N ATOM 186 HH21 ARG A 5 10.114 -2.798 0.478 0.00 0.00 +0.159 HD ATOM 187 HH22 ARG A 5 9.858 -2.733 2.139 0.00 0.00 +0.159 HD ENDBRANCH 182 185 ENDBRANCH 180 182 ENDBRANCH 179 180 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 6 177 TORSDOF 44