REMARK Name = BDB049040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 5.284 -4.688 0.765 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 5.085 -3.164 0.990 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 4.448 -2.768 1.976 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 5.599 -2.183 0.210 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 5.288 -1.298 0.575 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 6.765 -2.124 -0.677 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 8.017 -1.539 0.014 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 9.088 -2.152 -0.050 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 8.047 -0.343 0.652 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 9.000 -0.114 0.923 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 7.053 0.721 0.835 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 6.821 0.941 2.339 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 5.861 2.389 2.894 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 4.356 2.233 1.884 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 3.395 3.363 2.237 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 2.286 3.450 1.206 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 2.503 4.059 0.154 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 1.073 2.825 1.460 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 0.081 2.951 0.411 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -1.215 2.529 0.872 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -2.172 3.491 1.129 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -3.465 3.087 1.809 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -4.456 2.323 0.942 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -4.996 3.113 -0.611 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -5.444 4.792 -0.017 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -6.572 5.399 -0.861 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -7.985 4.797 -0.645 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 -8.092 3.704 0.185 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 -7.279 3.091 0.166 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 -9.354 2.999 0.503 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 -9.368 1.748 -0.401 0.00 0.00 +0.234 C ATOM 32 N UNK A 4 -8.889 0.564 0.104 0.00 0.00 -0.302 N ATOM 33 H UNK A 4 -8.847 -0.162 -0.620 0.00 0.00 +0.150 HD ATOM 34 C UNK A 4 -9.086 0.033 1.456 0.00 0.00 +0.163 C ATOM 35 C UNK A 4 -8.225 -1.195 1.851 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -6.921 -1.234 1.401 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -6.398 -1.498 2.222 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -6.493 -2.228 0.384 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -6.845 -1.834 -1.067 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 -5.866 -1.962 -2.033 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 -4.795 -2.966 -2.073 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 -3.567 -2.655 -1.187 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 -2.840 -3.779 -0.825 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 -3.166 -4.696 -1.116 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 -1.841 -3.701 0.243 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 -2.462 -4.042 1.619 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 -3.147 -2.605 2.529 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 -1.567 -1.786 2.931 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 -1.777 -0.517 3.743 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 -0.510 0.307 3.634 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 -0.340 1.143 2.539 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 0.369 0.166 4.485 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 -0.628 -4.630 0.089 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 0.424 -4.392 0.684 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 -0.860 -5.835 -0.553 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 -1.349 -5.729 -1.433 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 0.267 -6.775 -0.659 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 0.967 -6.440 -1.993 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 0.292 -6.164 -2.991 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 2.330 -6.414 -2.068 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 2.687 -6.183 -2.993 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 3.290 -6.331 -0.967 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 4.565 -5.633 -1.482 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 4.834 -5.591 -2.686 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 -3.268 -1.523 -0.813 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 -4.389 -3.046 -3.548 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 -4.823 -1.696 -4.113 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 -6.107 -1.416 -3.356 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 -7.973 -1.420 -1.342 0.00 0.00 -0.274 OA ATOM 70 O UNK A 4 -8.519 -1.944 2.785 0.00 0.00 -0.274 OA ATOM 71 O PHE A 3 -9.639 1.810 -1.600 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 -8.961 5.381 -1.128 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 -2.007 4.677 0.841 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 -1.218 1.195 1.394 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 0.992 1.656 2.313 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 5.491 -5.142 -0.607 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 6.302 -4.810 -1.102 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 78 ATOM 78 N UNK A 2 -6.791 6.816 -0.529 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 -7.768 7.071 -0.403 0.00 0.00 +0.150 HD ATOM 80 C ARG A 1 -5.973 7.814 -1.005 0.00 0.00 +0.230 C ATOM 81 O ARG A 1 -4.941 7.593 -1.627 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA ARG A 1 -6.535 9.245 -0.798 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N ARG A 1 -7.616 9.460 -1.792 0.00 0.00 -0.320 NA ATOM 84 H1 ARG A 1 -8.341 8.749 -1.662 0.00 0.00 +0.119 HD ATOM 85 H2 ARG A 1 -7.218 9.247 -2.713 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 CB ARG A 1 -7.002 9.466 0.654 0.00 0.00 +0.029 C BRANCH 86 87 ATOM 87 CG ARG A 1 -7.254 10.923 1.073 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 CD ARG A 1 -8.608 11.489 0.641 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 NE ARG A 1 -8.601 11.846 -0.760 0.00 0.00 -0.356 N ATOM 90 HE ARG A 1 -8.415 11.041 -1.363 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 CZ ARG A 1 -8.179 13.046 -1.211 0.00 0.00 +0.188 C ATOM 92 NH1 ARG A 1 -8.021 14.089 -0.477 0.00 0.00 -0.269 NA ATOM 93 HH1 ARG A 1 -7.754 14.874 -1.069 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 NH2 ARG A 1 -7.967 13.055 -2.541 0.00 0.00 -0.370 N ATOM 95 HH21 ARG A 1 -7.388 13.809 -2.878 0.00 0.00 +0.159 HD ATOM 96 HH22 ARG A 1 -7.687 12.159 -2.926 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 26 78 BRANCH 11 97 ATOM 97 C UNK A 12 7.519 1.924 -0.007 0.00 0.00 +0.235 C ATOM 98 N ARG A 13 8.261 2.888 0.626 0.00 0.00 -0.302 N ATOM 99 H ARG A 13 8.717 2.655 1.501 0.00 0.00 +0.150 HD ATOM 100 O UNK A 12 7.308 1.954 -1.222 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 CA ARG A 13 8.858 3.998 -0.114 0.00 0.00 +0.159 C BRANCH 101 102 ATOM 102 C ARG A 13 10.345 3.659 -0.358 0.00 0.00 +0.234 C ATOM 103 N TRP A 14 10.984 4.501 -1.238 0.00 0.00 -0.301 N ATOM 104 H TRP A 14 10.452 5.189 -1.766 0.00 0.00 +0.150 HD ATOM 105 O ARG A 13 10.917 2.729 0.208 0.00 0.00 -0.274 OA BRANCH 103 106 ATOM 106 CA TRP A 14 12.400 4.340 -1.597 0.00 0.00 +0.186 C BRANCH 106 107 ATOM 107 C TRP A 14 12.856 5.688 -2.135 0.00 0.00 +0.326 C ATOM 108 O TRP A 14 12.174 6.448 -2.812 0.00 0.00 -0.249 OA BRANCH 107 109 ATOM 109 OXT TRP A 14 14.109 6.029 -1.779 0.00 0.00 -0.479 OA ATOM 110 HXT TRP A 14 14.256 6.904 -2.192 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 BRANCH 106 111 ATOM 111 CB TRP A 14 12.582 3.251 -2.661 0.00 0.00 +0.071 C BRANCH 111 112 ATOM 112 CG TRP A 14 14.016 2.912 -2.921 0.00 0.00 -0.020 A ATOM 113 CD2 TRP A 14 14.868 2.114 -2.091 0.00 0.00 +0.003 A ATOM 114 CE2 TRP A 14 16.124 2.077 -2.696 0.00 0.00 +0.047 A ATOM 115 CZ2 TRP A 14 17.211 1.392 -2.142 0.00 0.00 +0.026 A ATOM 116 CH2 TRP A 14 17.006 0.722 -0.933 0.00 0.00 +0.002 A ATOM 117 CZ3 TRP A 14 15.762 0.736 -0.307 0.00 0.00 +0.001 A ATOM 118 NE1 TRP A 14 16.035 2.809 -3.858 0.00 0.00 -0.360 N ATOM 119 HE1 TRP A 14 16.797 2.948 -4.506 0.00 0.00 +0.165 HD ATOM 120 CE3 TRP A 14 14.685 1.427 -0.874 0.00 0.00 +0.010 A ATOM 121 CD1 TRP A 14 14.772 3.312 -4.005 0.00 0.00 +0.087 A ENDBRANCH 111 112 ENDBRANCH 106 111 ENDBRANCH 103 106 ENDBRANCH 101 102 BRANCH 101 122 ATOM 122 CB ARG A 13 8.716 5.315 0.658 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 CG ARG A 13 7.247 5.687 0.900 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 CD ARG A 13 7.074 7.052 1.566 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 NE ARG A 13 7.699 7.057 2.882 0.00 0.00 -0.356 N ATOM 126 HE ARG A 13 7.408 6.268 3.450 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 CZ ARG A 13 7.746 8.201 3.604 0.00 0.00 +0.188 C ATOM 128 NH1 ARG A 13 7.376 9.351 3.179 0.00 0.00 -0.269 NA ATOM 129 HH1 ARG A 13 7.493 10.052 3.913 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 NH2 ARG A 13 8.247 7.979 4.836 0.00 0.00 -0.370 N ATOM 131 HH21 ARG A 13 9.006 7.305 4.826 0.00 0.00 +0.159 HD ATOM 132 HH22 ARG A 13 8.530 8.818 5.327 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 101 122 ENDBRANCH 98 101 ENDBRANCH 11 97 BRANCH 30 133 ATOM 133 CB PHE A 3 -10.637 3.838 0.365 0.00 0.00 +0.067 C BRANCH 133 134 ATOM 134 CG PHE A 3 -11.794 3.293 1.169 0.00 0.00 -0.045 A ATOM 135 CD2 PHE A 3 -12.836 2.602 0.539 0.00 0.00 +0.004 A ATOM 136 CE2 PHE A 3 -13.888 2.077 1.292 0.00 0.00 +0.000 A ATOM 137 CZ PHE A 3 -13.909 2.242 2.677 0.00 0.00 +0.000 A ATOM 138 CE1 PHE A 3 -12.879 2.936 3.311 0.00 0.00 +0.000 A ATOM 139 CD1 PHE A 3 -11.829 3.463 2.563 0.00 0.00 +0.004 A ENDBRANCH 133 134 ENDBRANCH 30 133 BRANCH 34 140 ATOM 140 C UNK A 4 -10.568 -0.238 1.787 0.00 0.00 +0.067 C BRANCH 140 141 ATOM 141 C UNK A 4 -11.255 -1.332 1.001 0.00 0.00 -0.045 A ATOM 142 C UNK A 4 -11.520 -2.567 1.603 0.00 0.00 +0.006 A ATOM 143 C UNK A 4 -12.188 -3.573 0.899 0.00 0.00 +0.026 A ATOM 144 C UNK A 4 -12.607 -3.380 -0.422 0.00 0.00 +0.042 A ATOM 145 C UNK A 4 -12.336 -2.145 -1.021 0.00 0.00 +0.026 A ATOM 146 C UNK A 4 -11.673 -1.130 -0.317 0.00 0.00 +0.006 A BRANCH 144 147 ATOM 147 N UNK A 4 -13.245 -4.454 -1.087 0.00 0.00 -0.327 N ATOM 148 H UNK A 4 -13.940 -4.870 -0.478 0.00 0.00 +0.169 HD BRANCH 147 149 ATOM 149 C UNK A 4 -13.547 -4.514 -2.409 0.00 0.00 +0.192 C ATOM 150 N UNK A 4 -14.718 -4.775 -2.877 0.00 0.00 -0.269 NA ATOM 151 H UNK A 4 -15.386 -4.867 -2.110 0.00 0.00 +0.190 HD BRANCH 149 152 ATOM 152 N UNK A 4 -12.517 -4.387 -3.272 0.00 0.00 -0.370 N ATOM 153 H UNK A 4 -12.829 -4.205 -4.218 0.00 0.00 +0.159 HD ATOM 154 H UNK A 4 -11.737 -3.823 -2.965 0.00 0.00 +0.159 HD ENDBRANCH 149 152 ENDBRANCH 147 149 ENDBRANCH 144 147 ENDBRANCH 140 141 ENDBRANCH 34 140 BRANCH 38 155 ATOM 155 CB LEU A 5 -6.833 -3.694 0.744 0.00 0.00 +0.034 C BRANCH 155 156 ATOM 156 CG LEU A 5 -8.236 -4.194 0.339 0.00 0.00 -0.015 C ATOM 157 CD2 LEU A 5 -8.232 -4.869 -1.036 0.00 0.00 +0.007 C ATOM 158 CD1 LEU A 5 -8.757 -5.193 1.379 0.00 0.00 +0.007 C ENDBRANCH 155 156 ENDBRANCH 38 155 BRANCH 62 159 ATOM 159 CB GLN A 9 3.634 -7.700 -0.352 0.00 0.00 +0.041 C BRANCH 159 160 ATOM 160 CG GLN A 9 4.439 -8.641 -1.256 0.00 0.00 +0.098 C BRANCH 160 161 ATOM 161 CD GLN A 9 3.651 -9.171 -2.435 0.00 0.00 +0.211 C ATOM 162 OE1 GLN A 9 2.448 -9.407 -2.412 0.00 0.00 -0.276 OA ATOM 163 NE2 GLN A 9 4.396 -9.435 -3.547 0.00 0.00 -0.329 N ATOM 164 HE21 GLN A 9 5.330 -9.060 -3.662 0.00 0.00 +0.145 HD ATOM 165 HE22 GLN A 9 3.885 -9.691 -4.381 0.00 0.00 +0.145 HD ENDBRANCH 160 161 ENDBRANCH 159 160 ENDBRANCH 62 159 BRANCH 57 166 ATOM 166 CB ARG A 8 -0.217 -8.226 -0.650 0.00 0.00 +0.033 C BRANCH 166 167 ATOM 167 CG ARG A 8 -1.004 -8.642 0.603 0.00 0.00 +0.023 C BRANCH 167 168 ATOM 168 CD ARG A 8 -0.423 -8.212 1.950 0.00 0.00 +0.115 C BRANCH 168 169 ATOM 169 NE ARG A 8 0.968 -8.605 2.149 0.00 0.00 -0.356 N ATOM 170 HE ARG A 8 1.399 -7.998 2.846 0.00 0.00 +0.162 HD BRANCH 169 171 ATOM 171 CZ ARG A 8 1.291 -9.884 2.448 0.00 0.00 +0.188 C ATOM 172 NH1 ARG A 8 1.278 -10.882 1.650 0.00 0.00 -0.269 NA ATOM 173 HH1 ARG A 8 1.022 -10.541 0.719 0.00 0.00 +0.190 HD BRANCH 171 174 ATOM 174 NH2 ARG A 8 1.690 -10.045 3.725 0.00 0.00 -0.370 N ATOM 175 HH21 ARG A 8 1.851 -11.037 3.889 0.00 0.00 +0.159 HD ATOM 176 HH22 ARG A 8 1.022 -9.698 4.402 0.00 0.00 +0.159 HD ENDBRANCH 171 174 ENDBRANCH 169 171 ENDBRANCH 168 169 ENDBRANCH 167 168 ENDBRANCH 166 167 ENDBRANCH 57 166 BRANCH 6 177 ATOM 177 CB ARG A 11 6.410 -1.392 -1.980 0.00 0.00 +0.033 C BRANCH 177 178 ATOM 178 CG ARG A 11 7.569 -1.190 -2.969 0.00 0.00 +0.023 C BRANCH 178 179 ATOM 179 CD ARG A 11 8.240 -2.489 -3.419 0.00 0.00 +0.115 C BRANCH 179 180 ATOM 180 NE ARG A 11 9.214 -2.235 -4.479 0.00 0.00 -0.356 N ATOM 181 HE ARG A 11 9.125 -2.943 -5.210 0.00 0.00 +0.162 HD BRANCH 180 182 ATOM 182 CZ ARG A 11 10.538 -2.137 -4.212 0.00 0.00 +0.188 C ATOM 183 NH1 ARG A 11 11.378 -2.882 -4.833 0.00 0.00 -0.269 NA ATOM 184 HH1 ARG A 11 12.318 -2.687 -4.483 0.00 0.00 +0.190 HD BRANCH 182 185 ATOM 185 NH2 ARG A 11 10.882 -1.232 -3.283 0.00 0.00 -0.370 N ATOM 186 HH21 ARG A 11 11.862 -0.982 -3.261 0.00 0.00 +0.159 HD ATOM 187 HH22 ARG A 11 10.302 -0.402 -3.324 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 BRANCH 1 188 ATOM 188 CB LEU A 10 6.262 -5.312 1.779 0.00 0.00 +0.034 C BRANCH 188 190 ATOM 189 CD1 LEU A 10 8.397 -5.204 3.086 0.00 0.00 +0.007 C ATOM 190 CG LEU A 10 7.724 -4.835 1.758 0.00 0.00 -0.015 C ATOM 191 CD2 LEU A 10 8.535 -5.440 0.610 0.00 0.00 +0.007 C ENDBRANCH 188 190 ENDBRANCH 1 188 TORSDOF 49