REMARK Name = BDB056086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA CYS A 15 4.223 -0.287 -1.384 0.00 0.00 +0.169 C ATOM 2 N CYS A 15 4.469 -1.430 -0.481 0.00 0.00 -0.302 N ATOM 3 H CYS A 15 3.906 -1.440 0.363 0.00 0.00 +0.150 HD ATOM 4 C ARG A 14 4.918 -2.647 -0.960 0.00 0.00 +0.234 C ATOM 5 O ARG A 14 5.347 -2.818 -2.093 0.00 0.00 -0.274 OA ATOM 6 CA ARG A 14 4.906 -3.755 0.110 0.00 0.00 +0.159 C ATOM 7 N ARG A 14 4.663 -5.105 -0.406 0.00 0.00 -0.302 N ATOM 8 H ARG A 14 5.441 -5.585 -0.836 0.00 0.00 +0.150 HD ATOM 9 C TRP A 13 3.551 -5.881 -0.515 0.00 0.00 +0.234 C ATOM 10 O TRP A 13 3.735 -7.045 -0.893 0.00 0.00 -0.274 OA ATOM 11 CA TRP A 13 2.117 -5.362 -0.254 0.00 0.00 +0.163 C ATOM 12 N TRP A 13 2.021 -4.714 1.067 0.00 0.00 -0.302 N ATOM 13 H TRP A 13 2.856 -4.782 1.637 0.00 0.00 +0.150 HD ATOM 14 C TYR A 12 0.986 -4.363 1.874 0.00 0.00 +0.234 C ATOM 15 O TYR A 12 1.301 -3.882 2.968 0.00 0.00 -0.274 OA ATOM 16 CA TYR A 12 -0.512 -4.479 1.491 0.00 0.00 +0.163 C ATOM 17 N TYR A 12 -0.808 -3.447 0.476 0.00 0.00 -0.302 N ATOM 18 H TYR A 12 -0.237 -2.612 0.597 0.00 0.00 +0.150 HD ATOM 19 C CYS A 11 -2.016 -3.018 -0.015 0.00 0.00 +0.235 C ATOM 20 O CYS A 11 -2.146 -1.805 -0.195 0.00 0.00 -0.274 OA ATOM 21 CA CYS A 11 -3.132 -4.019 -0.379 0.00 0.00 +0.169 C ATOM 22 N CYS A 11 -4.356 -3.354 -0.833 0.00 0.00 -0.302 N ATOM 23 H CYS A 11 -4.250 -2.883 -1.724 0.00 0.00 +0.150 HD ATOM 24 C LEU A 10 -5.654 -3.670 -0.587 0.00 0.00 +0.234 C ATOM 25 CA LEU A 10 -6.089 -4.162 0.800 0.00 0.00 +0.159 C ATOM 26 N LEU A 10 -6.936 -3.037 1.247 0.00 0.00 -0.302 N ATOM 27 H LEU A 10 -7.477 -2.583 0.513 0.00 0.00 +0.150 HD ATOM 28 C PHE A 9 -7.408 -2.932 2.533 0.00 0.00 +0.234 C ATOM 29 CA PHE A 9 -8.702 -2.088 2.669 0.00 0.00 +0.163 C ATOM 30 N PHE A 9 -9.319 -1.804 1.357 0.00 0.00 -0.302 N ATOM 31 H PHE A 9 -9.522 -2.615 0.776 0.00 0.00 +0.150 HD ATOM 32 C THR A 8 -9.978 -0.698 0.920 0.00 0.00 +0.236 C ATOM 33 CA THR A 8 -9.908 0.650 1.673 0.00 0.00 +0.187 C ATOM 34 N THR A 8 -10.255 1.699 0.698 0.00 0.00 -0.300 N ATOM 35 H THR A 8 -11.024 1.456 0.073 0.00 0.00 +0.150 HD ATOM 36 C GLU A 7 -9.985 3.030 0.698 0.00 0.00 +0.234 C ATOM 37 CA GLU A 7 -8.737 3.600 1.413 0.00 0.00 +0.159 C ATOM 38 N GLU A 7 -8.536 4.942 0.874 0.00 0.00 -0.302 N ATOM 39 H GLU A 7 -9.387 5.440 0.605 0.00 0.00 +0.150 HD ATOM 40 C PRO A 6 -7.323 5.580 0.779 0.00 0.00 +0.234 C ATOM 41 CA PRO A 6 -7.423 7.094 0.482 0.00 0.00 +0.162 C ATOM 42 N PRO A 6 -6.198 7.766 0.027 0.00 0.00 -0.288 N ATOM 43 C ALA A 5 -5.528 7.184 -1.060 0.00 0.00 +0.236 C ATOM 44 CA ALA A 5 -3.980 7.120 -0.931 0.00 0.00 +0.156 C ATOM 45 N ALA A 5 -3.468 6.992 -2.312 0.00 0.00 -0.303 N ATOM 46 H ALA A 5 -4.206 6.866 -3.002 0.00 0.00 +0.149 HD ATOM 47 C LYS A 4 -2.270 6.538 -2.772 0.00 0.00 +0.234 C ATOM 48 CA LYS A 4 -1.015 6.620 -1.882 0.00 0.00 +0.159 C ATOM 49 N LYS A 4 0.025 5.675 -2.317 0.00 0.00 -0.302 N ATOM 50 H LYS A 4 0.742 6.040 -2.930 0.00 0.00 +0.150 HD ATOM 51 C CYS A 3 0.334 4.425 -1.866 0.00 0.00 +0.235 C ATOM 52 CA CYS A 3 -0.669 3.635 -1.010 0.00 0.00 +0.169 C ATOM 53 N CYS A 3 -2.010 3.443 -1.581 0.00 0.00 -0.302 N ATOM 54 H CYS A 3 -2.756 3.394 -0.892 0.00 0.00 +0.150 HD ATOM 55 C ASN A 2 -2.426 2.763 -2.691 0.00 0.00 +0.234 C ATOM 56 CA ASN A 2 -1.546 2.581 -3.947 0.00 0.00 +0.168 C ATOM 57 N ASN A 2 -1.090 1.224 -4.305 0.00 0.00 -0.302 N ATOM 58 H ASN A 2 -0.302 1.304 -4.945 0.00 0.00 +0.150 HD ATOM 59 C CYS A 1 -1.858 0.195 -4.779 0.00 0.00 +0.231 C ATOM 60 CA CYS A 1 -3.056 -0.318 -3.963 0.00 0.00 +0.148 C ATOM 61 CB CYS A 1 -3.264 -1.829 -4.170 0.00 0.00 +0.109 C ATOM 62 SG CYS A 1 -1.902 -2.849 -3.484 0.00 0.00 -0.091 S ATOM 63 SG CYS A 11 -2.818 -4.669 -3.225 0.00 0.00 -0.091 S ATOM 64 O CYS A 1 -1.554 -0.292 -5.872 0.00 0.00 -0.274 OA ATOM 65 O ASN A 2 -3.595 2.362 -2.660 0.00 0.00 -0.274 OA ATOM 66 CB CYS A 3 -0.044 2.397 -0.322 0.00 0.00 +0.112 C ATOM 67 SG CYS A 3 0.263 0.930 -1.362 0.00 0.00 -0.091 S ATOM 68 SG CYS A 15 1.654 -0.114 -0.269 0.00 0.00 -0.091 S ATOM 69 O CYS A 3 1.461 3.998 -2.122 0.00 0.00 -0.274 OA ATOM 70 O LYS A 4 -2.185 6.190 -3.952 0.00 0.00 -0.274 OA ATOM 71 CB ALA A 5 -3.407 8.326 -0.195 0.00 0.00 +0.038 C ATOM 72 O ALA A 5 -6.103 6.784 -2.077 0.00 0.00 -0.274 OA ATOM 73 CD PRO A 6 -6.629 9.123 -0.294 0.00 0.00 +0.109 C ATOM 74 CG PRO A 6 -8.066 9.004 -0.813 0.00 0.00 +0.021 C ATOM 75 CB PRO A 6 -8.515 7.584 -0.457 0.00 0.00 +0.033 C ATOM 76 O PRO A 6 -6.260 5.031 1.075 0.00 0.00 -0.274 OA ATOM 77 O GLU A 7 -10.776 3.777 0.116 0.00 0.00 -0.274 OA ATOM 78 O THR A 8 -10.664 -0.815 -0.102 0.00 0.00 -0.274 OA ATOM 79 O PHE A 9 -6.828 -3.438 3.491 0.00 0.00 -0.274 OA ATOM 80 O LEU A 10 -6.498 -3.392 -1.444 0.00 0.00 -0.274 OA ATOM 81 CB CYS A 11 -2.627 -5.027 -1.434 0.00 0.00 +0.112 C ATOM 82 CB CYS A 15 3.222 0.704 -0.762 0.00 0.00 +0.112 C ENDROOT BRANCH 1 85 ATOM 83 N LEU A 16 6.430 0.430 -0.604 0.00 0.00 -0.302 N ATOM 84 H LEU A 16 6.404 -0.400 -0.023 0.00 0.00 +0.150 HD ATOM 85 C CYS A 15 5.511 0.523 -1.625 0.00 0.00 +0.235 C ATOM 86 O CYS A 15 5.621 1.329 -2.542 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 CA LEU A 16 7.659 1.222 -0.567 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 C LEU A 16 8.634 0.422 0.322 0.00 0.00 +0.234 C ATOM 89 N GLN A 17 9.969 0.680 0.109 0.00 0.00 -0.302 N ATOM 90 H GLN A 17 10.212 1.551 -0.348 0.00 0.00 +0.150 HD ATOM 91 O LEU A 16 8.236 -0.405 1.147 0.00 0.00 -0.274 OA BRANCH 89 92 ATOM 92 CA GLN A 17 10.989 0.098 0.975 0.00 0.00 +0.159 C BRANCH 92 93 ATOM 93 C GLN A 17 11.230 1.041 2.175 0.00 0.00 +0.234 C ATOM 94 N HIS A 18 11.848 0.447 3.255 0.00 0.00 -0.301 N ATOM 95 H HIS A 18 12.349 -0.419 3.079 0.00 0.00 +0.150 HD ATOM 96 O GLN A 17 10.908 2.229 2.162 0.00 0.00 -0.274 OA BRANCH 94 97 ATOM 97 CA HIS A 18 12.346 1.251 4.382 0.00 0.00 +0.187 C BRANCH 97 98 ATOM 98 C HIS A 18 13.834 1.473 4.130 0.00 0.00 +0.326 C ATOM 99 O HIS A 18 14.610 0.642 3.677 0.00 0.00 -0.249 OA BRANCH 98 100 ATOM 100 OXT HIS A 18 14.256 2.708 4.457 0.00 0.00 -0.479 OA ATOM 101 HXT HIS A 18 15.211 2.714 4.239 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 BRANCH 97 102 ATOM 102 CB HIS A 18 12.132 0.500 5.700 0.00 0.00 +0.088 C BRANCH 102 103 ATOM 103 CG HIS A 18 12.405 1.335 6.902 0.00 0.00 +0.038 A ATOM 104 ND1 HIS A 18 11.549 2.307 7.364 0.00 0.00 -0.348 N ATOM 105 HD1 HIS A 18 10.659 2.572 6.962 0.00 0.00 +0.166 HD ATOM 106 CE1 HIS A 18 12.120 2.870 8.467 0.00 0.00 +0.196 A ATOM 107 NE2 HIS A 18 13.279 2.319 8.744 0.00 0.00 -0.244 NA ATOM 108 CD2 HIS A 18 13.465 1.361 7.784 0.00 0.00 +0.133 A ENDBRANCH 102 103 ENDBRANCH 97 102 ENDBRANCH 94 97 ENDBRANCH 92 93 BRANCH 92 109 ATOM 109 CB GLN A 17 12.291 -0.134 0.203 0.00 0.00 +0.041 C BRANCH 109 110 ATOM 110 CG GLN A 17 12.113 -1.214 -0.864 0.00 0.00 +0.098 C BRANCH 110 111 ATOM 111 CD GLN A 17 13.392 -1.505 -1.615 0.00 0.00 +0.211 C ATOM 112 OE1 GLN A 17 14.457 -0.932 -1.427 0.00 0.00 -0.276 OA ATOM 113 NE2 GLN A 17 13.261 -2.482 -2.558 0.00 0.00 -0.329 N ATOM 114 HE21 GLN A 17 12.515 -3.180 -2.448 0.00 0.00 +0.145 HD ATOM 115 HE22 GLN A 17 14.112 -2.803 -2.996 0.00 0.00 +0.145 HD ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 92 109 ENDBRANCH 89 92 ENDBRANCH 87 88 BRANCH 87 116 ATOM 116 CB LEU A 16 7.351 2.613 0.020 0.00 0.00 +0.034 C BRANCH 116 118 ATOM 117 CD1 LEU A 16 7.987 4.986 0.532 0.00 0.00 +0.007 C ATOM 118 CG LEU A 16 8.421 3.704 -0.185 0.00 0.00 -0.015 C ATOM 119 CD2 LEU A 16 8.676 4.001 -1.664 0.00 0.00 +0.007 C ENDBRANCH 116 118 ENDBRANCH 87 116 ENDBRANCH 83 87 ENDBRANCH 1 85 BRANCH 60 120 ATOM 120 N CYS A 1 -4.292 0.366 -4.425 0.00 0.00 -0.319 NA ATOM 121 H1 CYS A 1 -4.227 0.518 -5.428 0.00 0.00 +0.119 HD ATOM 122 H2 CYS A 1 -4.314 1.292 -3.977 0.00 0.00 +0.119 HD ENDBRANCH 60 120 BRANCH 33 123 ATOM 123 CB THR A 8 -10.912 0.716 2.856 0.00 0.00 +0.141 C ATOM 124 CG2 THR A 8 -12.251 0.019 2.613 0.00 0.00 +0.040 C BRANCH 123 125 ATOM 125 OG1 THR A 8 -10.309 0.235 4.059 0.00 0.00 -0.390 OA ATOM 126 HG1 THR A 8 -11.010 0.138 4.728 0.00 0.00 +0.210 HD ENDBRANCH 123 125 ENDBRANCH 33 123 BRANCH 37 127 ATOM 127 CB GLU A 7 -8.841 3.658 2.947 0.00 0.00 +0.043 C BRANCH 127 128 ATOM 128 CG GLU A 7 -10.020 4.471 3.497 0.00 0.00 +0.123 C BRANCH 128 129 ATOM 129 CD GLU A 7 -9.825 5.956 3.322 0.00 0.00 +0.305 C ATOM 130 OE1 GLU A 7 -10.325 6.606 2.418 0.00 0.00 -0.251 OA BRANCH 129 131 ATOM 131 OE2 GLU A 7 -9.000 6.509 4.234 0.00 0.00 -0.481 OA ATOM 132 HE2 GLU A 7 -8.654 5.885 4.899 0.00 0.00 +0.295 HD ENDBRANCH 129 131 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 37 127 BRANCH 29 133 ATOM 133 CB PHE A 9 -9.688 -2.818 3.616 0.00 0.00 +0.067 C BRANCH 133 134 ATOM 134 CG PHE A 9 -10.143 -4.186 3.147 0.00 0.00 -0.045 A ATOM 135 CD2 PHE A 9 -9.562 -5.343 3.685 0.00 0.00 +0.004 A ATOM 136 CE2 PHE A 9 -9.961 -6.607 3.253 0.00 0.00 +0.000 A ATOM 137 CZ PHE A 9 -10.947 -6.731 2.273 0.00 0.00 +0.000 A ATOM 138 CE1 PHE A 9 -11.539 -5.590 1.738 0.00 0.00 +0.000 A ATOM 139 CD1 PHE A 9 -11.148 -4.325 2.177 0.00 0.00 +0.004 A ENDBRANCH 133 134 ENDBRANCH 29 133 BRANCH 25 140 ATOM 140 CB LEU A 10 -6.978 -5.421 0.762 0.00 0.00 +0.034 C BRANCH 140 141 ATOM 141 CG LEU A 10 -6.362 -6.778 0.387 0.00 0.00 -0.015 C ATOM 142 CD2 LEU A 10 -5.125 -7.125 1.211 0.00 0.00 +0.007 C ATOM 143 CD1 LEU A 10 -6.102 -6.913 -1.111 0.00 0.00 +0.007 C ENDBRANCH 140 141 ENDBRANCH 25 140 BRANCH 11 144 ATOM 144 CB TRP A 13 1.691 -4.488 -1.447 0.00 0.00 +0.069 C BRANCH 144 145 ATOM 145 CG TRP A 13 1.505 -5.262 -2.724 0.00 0.00 -0.020 A ATOM 146 CD2 TRP A 13 2.111 -4.978 -3.993 0.00 0.00 +0.003 A ATOM 147 CE2 TRP A 13 1.641 -5.925 -4.903 0.00 0.00 +0.047 A ATOM 148 CZ2 TRP A 13 2.030 -5.950 -6.249 0.00 0.00 +0.026 A ATOM 149 CH2 TRP A 13 2.929 -4.974 -6.681 0.00 0.00 +0.002 A ATOM 150 CZ3 TRP A 13 3.415 -4.008 -5.801 0.00 0.00 +0.001 A ATOM 151 NE1 TRP A 13 0.779 -6.748 -4.223 0.00 0.00 -0.360 N ATOM 152 HE1 TRP A 13 0.284 -7.525 -4.639 0.00 0.00 +0.165 HD ATOM 153 CE3 TRP A 13 3.015 -3.999 -4.460 0.00 0.00 +0.010 A ATOM 154 CD1 TRP A 13 0.694 -6.367 -2.912 0.00 0.00 +0.087 A ENDBRANCH 144 145 ENDBRANCH 11 144 BRANCH 48 155 ATOM 155 CB LYS A 4 -0.473 8.058 -2.036 0.00 0.00 +0.032 C BRANCH 155 156 ATOM 156 CG LYS A 4 0.635 8.407 -1.037 0.00 0.00 +0.003 C BRANCH 156 157 ATOM 157 CD LYS A 4 1.242 9.800 -1.268 0.00 0.00 +0.015 C BRANCH 157 158 ATOM 158 CE LYS A 4 0.430 10.972 -0.705 0.00 0.00 +0.077 C BRANCH 158 159 ATOM 159 NZ LYS A 4 -0.836 11.176 -1.396 0.00 0.00 -0.330 NA ATOM 160 HZ1 LYS A 4 -0.659 11.419 -2.371 0.00 0.00 +0.118 HD ATOM 161 HZ2 LYS A 4 -1.311 11.979 -0.989 0.00 0.00 +0.118 HD ENDBRANCH 158 159 ENDBRANCH 157 158 ENDBRANCH 156 157 ENDBRANCH 155 156 ENDBRANCH 48 155 BRANCH 56 162 ATOM 162 CB ASN A 2 -2.236 3.269 -5.133 0.00 0.00 +0.127 C BRANCH 162 163 ATOM 163 CG ASN A 2 -1.191 3.900 -6.026 0.00 0.00 +0.213 C ATOM 164 OD1 ASN A 2 -0.188 3.304 -6.395 0.00 0.00 -0.276 OA ATOM 165 ND2 ASN A 2 -1.440 5.185 -6.403 0.00 0.00 -0.329 N ATOM 166 HD21 ASN A 2 -0.676 5.638 -6.890 0.00 0.00 +0.145 HD ATOM 167 HD22 ASN A 2 -1.919 5.774 -5.717 0.00 0.00 +0.145 HD ENDBRANCH 162 163 ENDBRANCH 56 162 BRANCH 16 168 ATOM 168 CB TYR A 12 -0.915 -5.932 1.196 0.00 0.00 +0.067 C BRANCH 168 169 ATOM 169 CG TYR A 12 -0.543 -6.956 2.247 0.00 0.00 -0.045 A ATOM 170 CD2 TYR A 12 -0.948 -6.803 3.583 0.00 0.00 +0.007 A ATOM 171 CE2 TYR A 12 -0.635 -7.778 4.533 0.00 0.00 +0.045 A ATOM 172 CZ TYR A 12 0.067 -8.912 4.152 0.00 0.00 +0.117 A ATOM 173 CE1 TYR A 12 0.470 -9.089 2.836 0.00 0.00 +0.045 A ATOM 174 CD1 TYR A 12 0.161 -8.116 1.883 0.00 0.00 +0.007 A BRANCH 172 175 ATOM 175 OH TYR A 12 0.343 -9.841 5.111 0.00 0.00 -0.507 OA ATOM 176 HH TYR A 12 0.881 -10.545 4.713 0.00 0.00 +0.292 HD ENDBRANCH 172 175 ENDBRANCH 168 169 ENDBRANCH 16 168 BRANCH 6 177 ATOM 177 CB ARG A 14 6.192 -3.699 0.965 0.00 0.00 +0.033 C BRANCH 177 178 ATOM 178 CG ARG A 14 7.546 -3.636 0.232 0.00 0.00 +0.023 C BRANCH 178 179 ATOM 179 CD ARG A 14 7.832 -4.811 -0.701 0.00 0.00 +0.115 C BRANCH 179 180 ATOM 180 NE ARG A 14 9.243 -4.938 -0.995 0.00 0.00 -0.356 N ATOM 181 HE ARG A 14 9.731 -5.587 -0.392 0.00 0.00 +0.162 HD BRANCH 180 182 ATOM 182 CZ ARG A 14 9.998 -4.196 -1.826 0.00 0.00 +0.188 C ATOM 183 NH1 ARG A 14 11.269 -4.357 -1.945 0.00 0.00 -0.269 NA ATOM 184 HH1 ARG A 14 11.552 -5.122 -1.324 0.00 0.00 +0.190 HD BRANCH 182 185 ATOM 185 NH2 ARG A 14 9.383 -3.250 -2.558 0.00 0.00 -0.370 N ATOM 186 HH21 ARG A 14 8.520 -3.569 -2.989 0.00 0.00 +0.159 HD ATOM 187 HH22 ARG A 14 10.012 -2.894 -3.265 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