REMARK Name = BDB049026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 5.567 -3.948 -2.297 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 4.457 -2.860 -2.278 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 3.379 -3.077 -2.848 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 4.527 -1.693 -1.583 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 3.678 -1.154 -1.749 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 5.549 -0.973 -0.800 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 6.475 -0.102 -1.680 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 6.606 -0.301 -2.891 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 7.250 0.878 -1.122 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 7.814 1.301 -1.863 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.900 1.883 -0.080 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 7.030 1.331 1.350 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 6.632 2.422 2.774 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 4.949 2.985 2.346 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 4.037 2.936 3.565 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 2.784 3.781 3.381 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 2.745 4.915 3.860 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 1.708 3.239 2.689 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 0.543 4.080 2.530 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -0.660 3.331 2.233 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -1.864 3.990 2.401 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -3.157 3.213 2.268 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -3.645 3.244 0.828 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -5.160 2.237 0.662 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -6.423 3.572 0.677 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -6.566 4.314 -0.655 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -7.179 3.601 -1.884 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 -7.235 2.243 -1.972 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 -7.304 1.983 -2.953 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 -8.205 1.412 -1.220 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 -7.871 -0.045 -1.600 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 -7.996 -1.073 -0.713 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 -7.696 -1.929 -1.162 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 -8.256 -1.056 0.725 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 -7.864 -2.241 1.654 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -7.435 -3.466 1.286 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -7.292 -4.041 2.120 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -7.181 -4.183 0.040 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -6.004 -3.583 -0.755 0.00 0.00 +0.234 C ATOM 40 N ASP A 6 -4.758 -3.477 -0.203 0.00 0.00 -0.302 N ATOM 41 H ASP A 6 -4.125 -2.978 -0.819 0.00 0.00 +0.150 HD ATOM 42 CA ASP A 6 -4.343 -3.632 1.201 0.00 0.00 +0.169 C ATOM 43 C ASP A 6 -3.142 -2.704 1.446 0.00 0.00 +0.235 C ATOM 44 N UNK A 7 -2.065 -2.701 0.611 0.00 0.00 -0.302 N ATOM 45 H UNK A 7 -1.343 -2.119 1.030 0.00 0.00 +0.150 HD ATOM 46 C UNK A 7 -1.464 -3.830 -0.137 0.00 0.00 +0.169 C ATOM 47 C UNK A 7 -0.864 -3.307 -1.448 0.00 0.00 +0.100 C ATOM 48 S UNK A 7 0.557 -2.180 -1.202 0.00 0.00 -0.158 S ATOM 49 C UNK A 7 -0.125 -0.594 -1.802 0.00 0.00 +0.078 C ATOM 50 C UNK A 7 -0.410 0.360 -0.647 0.00 0.00 +0.107 C ATOM 51 C UNK A 7 0.852 0.929 -0.018 0.00 0.00 +0.219 C ATOM 52 N UNK A 7 0.696 1.756 1.081 0.00 0.00 -0.269 N ATOM 53 O UNK A 7 1.976 0.701 -0.474 0.00 0.00 -0.275 OA ATOM 54 C UNK A 7 -0.438 -4.469 0.831 0.00 0.00 +0.235 C ATOM 55 O UNK A 7 -0.133 -3.898 1.888 0.00 0.00 -0.274 OA ATOM 56 N ARG A 8 0.154 -5.667 0.627 0.00 0.00 -0.302 N ATOM 57 H ARG A 8 0.821 -5.836 1.367 0.00 0.00 +0.150 HD ATOM 58 CA ARG A 8 0.276 -6.559 -0.530 0.00 0.00 +0.159 C ATOM 59 C ARG A 8 1.249 -5.981 -1.583 0.00 0.00 +0.234 C ATOM 60 O ARG A 8 1.062 -6.097 -2.789 0.00 0.00 -0.274 OA ATOM 61 N GLN A 9 2.356 -5.312 -1.091 0.00 0.00 -0.302 N ATOM 62 H GLN A 9 2.509 -4.547 -1.756 0.00 0.00 +0.150 HD ATOM 63 CA GLN A 9 3.666 -5.985 -0.969 0.00 0.00 +0.159 C ATOM 64 C GLN A 9 4.279 -6.172 -2.373 0.00 0.00 +0.234 C ATOM 65 O GLN A 9 4.054 -7.176 -3.049 0.00 0.00 -0.274 OA ATOM 66 O ASP A 6 -3.121 -1.934 2.412 0.00 0.00 -0.274 OA ATOM 67 O LEU A 5 -6.135 -3.231 -1.930 0.00 0.00 -0.274 OA ATOM 68 O ARG A 4 -7.965 -2.084 2.882 0.00 0.00 -0.274 OA ATOM 69 O PHE A 3 -7.517 -0.318 -2.752 0.00 0.00 -0.274 OA ATOM 70 O UNK A 2 -7.500 4.253 -2.886 0.00 0.00 -0.274 OA ATOM 71 O UNK A 12 -1.908 5.201 2.634 0.00 0.00 -0.275 OA ATOM 72 C UNK A 7 -0.505 1.948 1.859 0.00 0.00 +0.221 C ATOM 73 C UNK A 12 1.904 2.257 1.665 0.00 0.00 +0.221 C ATOM 74 N LEU A 10 5.012 -5.162 -2.922 0.00 0.00 -0.302 N ATOM 75 H LEU A 10 5.157 -5.288 -3.916 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 76 ATOM 76 N UNK A 2 -7.319 5.568 -0.478 0.00 0.00 -0.302 N ATOM 77 H UNK A 2 -8.187 5.638 -1.001 0.00 0.00 +0.150 HD ATOM 78 C ARG A 1 -6.684 6.709 -0.057 0.00 0.00 +0.230 C ATOM 79 O ARG A 1 -5.514 6.684 0.336 0.00 0.00 -0.274 OA BRANCH 78 80 ATOM 80 CA ARG A 1 -7.479 8.048 -0.072 0.00 0.00 +0.138 C BRANCH 80 81 ATOM 81 N ARG A 1 -6.603 9.091 -0.648 0.00 0.00 -0.320 NA ATOM 82 H1 ARG A 1 -6.388 8.835 -1.615 0.00 0.00 +0.119 HD ATOM 83 H2 ARG A 1 -5.697 9.015 -0.169 0.00 0.00 +0.119 HD ENDBRANCH 80 81 BRANCH 80 84 ATOM 84 CB ARG A 1 -8.816 8.012 -0.816 0.00 0.00 +0.029 C BRANCH 84 85 ATOM 85 CG ARG A 1 -9.544 9.355 -0.974 0.00 0.00 +0.023 C BRANCH 85 86 ATOM 86 CD ARG A 1 -9.709 10.195 0.293 0.00 0.00 +0.115 C BRANCH 86 87 ATOM 87 NE ARG A 1 -10.286 9.456 1.400 0.00 0.00 -0.356 N ATOM 88 HE ARG A 1 -9.604 9.142 2.080 0.00 0.00 +0.162 HD BRANCH 87 89 ATOM 89 CZ ARG A 1 -11.513 8.912 1.489 0.00 0.00 +0.188 C ATOM 90 NH1 ARG A 1 -11.856 8.086 2.413 0.00 0.00 -0.269 NA ATOM 91 HH1 ARG A 1 -11.069 7.948 3.047 0.00 0.00 +0.190 HD BRANCH 89 92 ATOM 92 NH2 ARG A 1 -12.414 9.248 0.552 0.00 0.00 -0.370 N ATOM 93 HH21 ARG A 1 -13.329 8.901 0.826 0.00 0.00 +0.159 HD ATOM 94 HH22 ARG A 1 -12.451 10.239 0.366 0.00 0.00 +0.159 HD ENDBRANCH 89 92 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 80 84 ENDBRANCH 78 80 ENDBRANCH 26 76 BRANCH 11 95 ATOM 95 C UNK A 12 7.851 3.084 -0.382 0.00 0.00 +0.235 C ATOM 96 N ARG A 13 7.930 4.073 0.566 0.00 0.00 -0.302 N ATOM 97 H ARG A 13 7.667 3.829 1.520 0.00 0.00 +0.150 HD ATOM 98 O UNK A 12 8.450 3.166 -1.459 0.00 0.00 -0.274 OA BRANCH 96 99 ATOM 99 CA ARG A 13 8.881 5.184 0.456 0.00 0.00 +0.159 C BRANCH 99 100 ATOM 100 C ARG A 13 10.231 4.631 0.959 0.00 0.00 +0.234 C ATOM 101 N TRP A 14 10.978 3.988 -0.003 0.00 0.00 -0.301 N ATOM 102 H TRP A 14 10.702 4.128 -0.974 0.00 0.00 +0.150 HD ATOM 103 O ARG A 13 10.586 4.674 2.138 0.00 0.00 -0.274 OA BRANCH 101 104 ATOM 104 CA TRP A 14 12.386 3.676 0.234 0.00 0.00 +0.186 C BRANCH 104 105 ATOM 105 C TRP A 14 13.223 4.949 0.032 0.00 0.00 +0.326 C ATOM 106 O TRP A 14 12.874 5.907 -0.646 0.00 0.00 -0.249 OA BRANCH 105 107 ATOM 107 OXT TRP A 14 14.408 4.938 0.687 0.00 0.00 -0.479 OA ATOM 108 HXT TRP A 14 14.555 4.156 1.255 0.00 0.00 +0.295 HD ENDBRANCH 105 107 ENDBRANCH 104 105 BRANCH 104 109 ATOM 109 CB TRP A 14 12.901 2.521 -0.633 0.00 0.00 +0.071 C BRANCH 109 110 ATOM 110 CG TRP A 14 12.749 2.716 -2.111 0.00 0.00 -0.020 A ATOM 111 CD2 TRP A 14 13.682 3.338 -3.006 0.00 0.00 +0.003 A ATOM 112 CE2 TRP A 14 13.121 3.303 -4.284 0.00 0.00 +0.047 A ATOM 113 CZ2 TRP A 14 13.760 3.840 -5.408 0.00 0.00 +0.026 A ATOM 114 CH2 TRP A 14 15.011 4.435 -5.222 0.00 0.00 +0.002 A ATOM 115 CZ3 TRP A 14 15.598 4.487 -3.962 0.00 0.00 +0.001 A ATOM 116 NE1 TRP A 14 11.903 2.675 -4.176 0.00 0.00 -0.360 N ATOM 117 HE1 TRP A 14 11.272 2.512 -4.949 0.00 0.00 +0.165 HD ATOM 118 CE3 TRP A 14 14.947 3.939 -2.849 0.00 0.00 +0.010 A ATOM 119 CD1 TRP A 14 11.671 2.313 -2.877 0.00 0.00 +0.087 A ENDBRANCH 109 110 ENDBRANCH 104 109 ENDBRANCH 101 104 ENDBRANCH 99 100 BRANCH 99 120 ATOM 120 CB ARG A 13 8.368 6.356 1.303 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 CG ARG A 13 9.062 7.704 1.061 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 CD ARG A 13 10.526 7.821 1.491 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 NE ARG A 13 10.743 7.357 2.851 0.00 0.00 -0.356 N ATOM 124 HE ARG A 13 10.801 6.338 2.901 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 CZ ARG A 13 10.255 7.942 3.962 0.00 0.00 +0.188 C ATOM 126 NH1 ARG A 13 9.988 7.307 5.047 0.00 0.00 -0.269 NA ATOM 127 HH1 ARG A 13 10.194 6.316 4.903 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 NH2 ARG A 13 10.068 9.272 3.913 0.00 0.00 -0.370 N ATOM 129 HH21 ARG A 13 10.876 9.755 3.543 0.00 0.00 +0.159 HD ATOM 130 HH22 ARG A 13 9.847 9.608 4.844 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 99 120 ENDBRANCH 96 99 ENDBRANCH 11 95 BRANCH 30 131 ATOM 131 CB PHE A 3 -9.659 1.697 -1.655 0.00 0.00 +0.067 C BRANCH 131 132 ATOM 132 CG PHE A 3 -10.249 2.989 -1.131 0.00 0.00 -0.045 A ATOM 133 CD2 PHE A 3 -10.355 3.250 0.242 0.00 0.00 +0.004 A ATOM 134 CE2 PHE A 3 -10.959 4.423 0.698 0.00 0.00 +0.000 A ATOM 135 CZ PHE A 3 -11.469 5.344 -0.212 0.00 0.00 +0.000 A ATOM 136 CE1 PHE A 3 -11.365 5.103 -1.578 0.00 0.00 +0.000 A ATOM 137 CD1 PHE A 3 -10.760 3.931 -2.036 0.00 0.00 +0.004 A ENDBRANCH 131 132 ENDBRANCH 30 131 BRANCH 6 138 ATOM 138 CB ARG A 11 6.331 -1.849 0.186 0.00 0.00 +0.033 C BRANCH 138 139 ATOM 139 CG ARG A 11 5.433 -2.381 1.310 0.00 0.00 +0.023 C BRANCH 139 140 ATOM 140 CD ARG A 11 6.225 -3.110 2.393 0.00 0.00 +0.115 C BRANCH 140 141 ATOM 141 NE ARG A 11 7.061 -2.174 3.131 0.00 0.00 -0.356 N ATOM 142 HE ARG A 11 6.569 -1.326 3.399 0.00 0.00 +0.162 HD BRANCH 141 143 ATOM 143 CZ ARG A 11 7.817 -2.548 4.186 0.00 0.00 +0.188 C ATOM 144 NH1 ARG A 11 7.894 -1.778 5.209 0.00 0.00 -0.269 NA ATOM 145 HH1 ARG A 11 8.477 -2.212 5.926 0.00 0.00 +0.190 HD BRANCH 143 146 ATOM 146 NH2 ARG A 11 8.438 -3.736 4.088 0.00 0.00 -0.370 N ATOM 147 HH21 ARG A 11 9.193 -3.875 4.747 0.00 0.00 +0.159 HD ATOM 148 HH22 ARG A 11 8.745 -3.935 3.142 0.00 0.00 +0.159 HD ENDBRANCH 143 146 ENDBRANCH 141 143 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 6 138 BRANCH 1 149 ATOM 149 CB LEU A 10 6.824 -3.507 -3.062 0.00 0.00 +0.034 C BRANCH 149 151 ATOM 150 CD1 LEU A 10 7.838 -5.754 -3.847 0.00 0.00 +0.007 C ATOM 151 CG LEU A 10 8.045 -4.461 -3.057 0.00 0.00 -0.015 C ATOM 152 CD2 LEU A 10 8.540 -4.780 -1.645 0.00 0.00 +0.007 C ENDBRANCH 149 151 ENDBRANCH 1 149 BRANCH 34 153 ATOM 153 CB ARG A 4 -9.721 -0.695 1.061 0.00 0.00 +0.033 C BRANCH 153 154 ATOM 154 CG ARG A 4 -10.749 -1.674 0.497 0.00 0.00 +0.023 C BRANCH 154 155 ATOM 155 CD ARG A 4 -12.171 -1.222 0.828 0.00 0.00 +0.115 C BRANCH 155 156 ATOM 156 NE ARG A 4 -13.150 -2.098 0.206 0.00 0.00 -0.356 N ATOM 157 HE ARG A 4 -13.126 -3.048 0.551 0.00 0.00 +0.162 HD BRANCH 156 158 ATOM 158 CZ ARG A 4 -13.449 -2.007 -1.111 0.00 0.00 +0.188 C ATOM 159 NH1 ARG A 4 -12.980 -1.122 -1.911 0.00 0.00 -0.269 NA ATOM 160 HH1 ARG A 4 -13.345 -1.279 -2.851 0.00 0.00 +0.190 HD BRANCH 158 161 ATOM 161 NH2 ARG A 4 -14.321 -2.962 -1.484 0.00 0.00 -0.370 N ATOM 162 HH21 ARG A 4 -14.773 -2.785 -2.374 0.00 0.00 +0.159 HD ATOM 163 HH22 ARG A 4 -15.017 -3.140 -0.770 0.00 0.00 +0.159 HD ENDBRANCH 158 161 ENDBRANCH 156 158 ENDBRANCH 155 156 ENDBRANCH 154 155 ENDBRANCH 153 154 ENDBRANCH 34 153 BRANCH 38 164 ATOM 164 CB LEU A 5 -8.446 -4.459 -0.788 0.00 0.00 +0.034 C BRANCH 164 165 ATOM 165 CG LEU A 5 -9.496 -5.349 -0.083 0.00 0.00 -0.015 C ATOM 166 CD2 LEU A 5 -8.986 -6.765 0.188 0.00 0.00 +0.007 C ATOM 167 CD1 LEU A 5 -10.768 -5.418 -0.936 0.00 0.00 +0.007 C ENDBRANCH 164 165 ENDBRANCH 38 164 BRANCH 42 168 ATOM 168 CB ASP A 6 -4.015 -5.079 1.571 0.00 0.00 +0.152 C BRANCH 168 169 ATOM 169 CG ASP A 6 -4.880 -5.570 2.697 0.00 0.00 +0.307 C ATOM 170 OD1 ASP A 6 -6.041 -5.270 2.911 0.00 0.00 -0.251 OA BRANCH 169 171 ATOM 171 OD2 ASP A 6 -4.249 -6.477 3.465 0.00 0.00 -0.481 OA ATOM 172 HD2 ASP A 6 -4.885 -6.701 4.177 0.00 0.00 +0.295 HD ENDBRANCH 169 171 ENDBRANCH 168 169 ENDBRANCH 42 168 BRANCH 63 173 ATOM 173 CB GLN A 9 3.680 -7.324 -0.211 0.00 0.00 +0.041 C BRANCH 173 174 ATOM 174 CG GLN A 9 3.578 -7.169 1.307 0.00 0.00 +0.098 C BRANCH 174 175 ATOM 175 CD GLN A 9 4.812 -6.554 1.930 0.00 0.00 +0.211 C ATOM 176 OE1 GLN A 9 5.802 -6.183 1.308 0.00 0.00 -0.276 OA ATOM 177 NE2 GLN A 9 4.740 -6.400 3.283 0.00 0.00 -0.329 N ATOM 178 HE21 GLN A 9 3.990 -6.779 3.844 0.00 0.00 +0.145 HD ATOM 179 HE22 GLN A 9 5.553 -6.033 3.764 0.00 0.00 +0.145 HD ENDBRANCH 174 175 ENDBRANCH 173 174 ENDBRANCH 63 173 BRANCH 58 180 ATOM 180 CB ARG A 8 -1.074 -6.999 -1.114 0.00 0.00 +0.033 C BRANCH 180 181 ATOM 181 CG ARG A 8 -0.992 -8.414 -1.705 0.00 0.00 +0.023 C BRANCH 181 182 ATOM 182 CD ARG A 8 -2.310 -8.834 -2.356 0.00 0.00 +0.115 C BRANCH 182 183 ATOM 183 NE ARG A 8 -2.257 -10.228 -2.765 0.00 0.00 -0.356 N ATOM 184 HE ARG A 8 -1.504 -10.391 -3.434 0.00 0.00 +0.162 HD BRANCH 183 185 ATOM 185 CZ ARG A 8 -2.269 -11.255 -1.887 0.00 0.00 +0.188 C ATOM 186 NH1 ARG A 8 -1.422 -12.212 -1.993 0.00 0.00 -0.269 NA ATOM 187 HH1 ARG A 8 -1.573 -12.890 -1.247 0.00 0.00 +0.190 HD BRANCH 185 188 ATOM 188 NH2 ARG A 8 -3.228 -11.198 -0.946 0.00 0.00 -0.370 N ATOM 189 HH21 ARG A 8 -4.084 -10.799 -1.316 0.00 0.00 +0.159 HD ATOM 190 HH22 ARG A 8 -3.418 -12.085 -0.496 0.00 0.00 +0.159 HD ENDBRANCH 185 188 ENDBRANCH 183 185 ENDBRANCH 182 183 ENDBRANCH 181 182 ENDBRANCH 180 181 ENDBRANCH 58 180 TORSDOF 53