REMARK Name = BDB048972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 7.160 -2.091 1.274 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 6.511 -1.322 0.107 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 5.468 -1.701 -0.429 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 7.093 -0.203 -0.417 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 6.489 0.223 -1.116 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 8.075 0.668 0.228 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 7.346 1.457 1.351 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 7.605 1.199 2.532 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 6.310 2.315 1.098 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 5.969 2.632 2.008 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.371 3.455 0.165 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 5.035 3.684 -0.555 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 5.331 4.478 -2.185 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 3.747 4.100 -3.028 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 2.893 5.347 -3.247 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 2.025 5.662 -2.046 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 2.356 6.569 -1.277 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 0.885 4.915 -1.829 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 0.340 3.900 -2.705 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -0.009 2.743 -1.919 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -0.788 3.001 -0.733 0.00 0.00 +0.221 C ATOM 22 N UNK A 12 -1.079 4.405 -0.556 0.00 0.00 -0.269 N ATOM 23 C UNK A 12 -2.094 4.843 0.280 0.00 0.00 +0.219 C ATOM 24 C UNK A 12 -3.401 4.086 0.226 0.00 0.00 +0.107 C ATOM 25 C UNK A 2 -3.535 3.081 1.358 0.00 0.00 +0.078 C ATOM 26 S UNK A 2 -4.729 1.737 0.968 0.00 0.00 -0.158 S ATOM 27 C UNK A 2 -6.312 2.668 0.954 0.00 0.00 +0.100 C ATOM 28 C UNK A 2 -6.641 3.363 -0.368 0.00 0.00 +0.169 C ATOM 29 C UNK A 2 -6.989 2.441 -1.546 0.00 0.00 +0.235 C ATOM 30 N PHE A 3 -8.144 1.694 -1.450 0.00 0.00 -0.302 N ATOM 31 H PHE A 3 -8.505 1.641 -2.409 0.00 0.00 +0.150 HD ATOM 32 CA PHE A 3 -7.996 0.268 -1.049 0.00 0.00 +0.163 C ATOM 33 C PHE A 3 -7.792 -0.520 -2.364 0.00 0.00 +0.234 C ATOM 34 N ARG A 4 -6.983 -1.617 -2.391 0.00 0.00 -0.302 N ATOM 35 H ARG A 4 -6.790 -1.931 -3.338 0.00 0.00 +0.150 HD ATOM 36 CA ARG A 4 -6.869 -2.667 -1.368 0.00 0.00 +0.159 C ATOM 37 C ARG A 4 -5.472 -3.337 -1.473 0.00 0.00 +0.234 C ATOM 38 N LEU A 5 -5.103 -4.309 -0.591 0.00 0.00 -0.302 N ATOM 39 H LEU A 5 -4.173 -4.692 -0.784 0.00 0.00 +0.150 HD ATOM 40 CA LEU A 5 -5.687 -4.673 0.691 0.00 0.00 +0.159 C ATOM 41 C LEU A 5 -4.858 -4.413 1.975 0.00 0.00 +0.237 C ATOM 42 N PRO A 6 -3.474 -4.571 1.934 0.00 0.00 -0.288 N ATOM 43 CA PRO A 6 -2.621 -3.509 1.331 0.00 0.00 +0.162 C ATOM 44 C PRO A 6 -1.897 -4.084 0.075 0.00 0.00 +0.234 C ATOM 45 N UNK A 7 -0.723 -3.681 -0.472 0.00 0.00 -0.302 N ATOM 46 H UNK A 7 -0.651 -4.159 -1.369 0.00 0.00 +0.150 HD ATOM 47 C UNK A 7 0.615 -3.425 0.104 0.00 0.00 +0.169 C ATOM 48 C UNK A 7 0.756 -2.105 0.876 0.00 0.00 +0.100 C ATOM 49 S UNK A 7 2.020 -0.936 0.244 0.00 0.00 -0.158 S ATOM 50 C UNK A 7 1.393 -0.605 -1.447 0.00 0.00 +0.078 C ATOM 51 C UNK A 7 0.160 0.301 -1.431 0.00 0.00 +0.107 C ATOM 52 C UNK A 7 1.049 -4.676 0.904 0.00 0.00 +0.235 C ATOM 53 O UNK A 7 0.451 -5.025 1.925 0.00 0.00 -0.274 OA ATOM 54 N ARG A 8 2.037 -5.509 0.474 0.00 0.00 -0.302 N ATOM 55 H ARG A 8 2.116 -6.320 1.081 0.00 0.00 +0.150 HD ATOM 56 CA ARG A 8 2.694 -5.655 -0.838 0.00 0.00 +0.159 C ATOM 57 C ARG A 8 3.582 -4.426 -1.140 0.00 0.00 +0.234 C ATOM 58 O ARG A 8 3.328 -3.666 -2.076 0.00 0.00 -0.274 OA ATOM 59 N GLN A 9 4.643 -4.136 -0.326 0.00 0.00 -0.302 N ATOM 60 H GLN A 9 5.055 -3.229 -0.553 0.00 0.00 +0.150 HD ATOM 61 CA GLN A 9 5.182 -4.888 0.797 0.00 0.00 +0.159 C ATOM 62 C GLN A 9 5.552 -4.048 2.046 0.00 0.00 +0.234 C ATOM 63 O GLN A 9 5.264 -4.525 3.159 0.00 0.00 -0.274 OA ATOM 64 O PRO A 6 -2.507 -4.890 -0.648 0.00 0.00 -0.274 OA ATOM 65 CB PRO A 6 -1.822 -2.959 2.516 0.00 0.00 +0.033 C ATOM 66 CG PRO A 6 -2.343 -3.675 3.757 0.00 0.00 +0.021 C ATOM 67 CD PRO A 6 -2.844 -4.978 3.184 0.00 0.00 +0.109 C ATOM 68 O LEU A 5 -5.460 -4.268 3.044 0.00 0.00 -0.274 OA ATOM 69 O ARG A 4 -4.675 -3.010 -2.353 0.00 0.00 -0.274 OA ATOM 70 O PHE A 3 -8.370 -0.163 -3.394 0.00 0.00 -0.274 OA ATOM 71 O UNK A 2 -6.340 2.426 -2.592 0.00 0.00 -0.274 OA ATOM 72 O UNK A 12 -1.985 5.838 0.998 0.00 0.00 -0.275 OA ATOM 73 C UNK A 12 0.373 1.489 -2.358 0.00 0.00 +0.219 C ATOM 74 O UNK A 12 0.887 1.319 -3.467 0.00 0.00 -0.275 OA ATOM 75 C UNK A 12 0.053 5.288 -0.707 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 6.237 -2.885 2.105 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 6.234 -2.574 3.074 0.00 0.00 +0.150 HD ENDROOT BRANCH 28 78 ATOM 78 N UNK A 2 -7.741 4.320 -0.192 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 -8.668 3.930 -0.068 0.00 0.00 +0.150 HD ATOM 80 C UNK A 1 -7.621 5.619 -0.643 0.00 0.00 +0.231 C ATOM 81 O UNK A 1 -6.556 6.079 -1.056 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 C UNK A 1 -8.901 6.473 -0.566 0.00 0.00 +0.142 C BRANCH 82 83 ATOM 83 N UNK A 1 -8.914 7.407 -1.712 0.00 0.00 -0.320 NA ATOM 84 H UNK A 1 -8.765 6.881 -2.573 0.00 0.00 +0.119 HD ATOM 85 H UNK A 1 -8.081 7.999 -1.634 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 C UNK A 1 -8.898 7.203 0.791 0.00 0.00 +0.063 C BRANCH 86 87 ATOM 87 C UNK A 1 -10.035 8.164 1.052 0.00 0.00 -0.045 A ATOM 88 C UNK A 1 -11.368 7.825 0.810 0.00 0.00 +0.006 A ATOM 89 C UNK A 1 -12.404 8.722 1.115 0.00 0.00 +0.026 A ATOM 90 C UNK A 1 -12.144 9.972 1.681 0.00 0.00 +0.042 A ATOM 91 C UNK A 1 -10.802 10.316 1.899 0.00 0.00 +0.026 A ATOM 92 C UNK A 1 -9.761 9.427 1.598 0.00 0.00 +0.006 A BRANCH 90 93 ATOM 93 N UNK A 1 -13.142 10.907 1.996 0.00 0.00 -0.327 N ATOM 94 H UNK A 1 -12.878 11.587 2.696 0.00 0.00 +0.169 HD BRANCH 93 95 ATOM 95 C UNK A 1 -14.456 10.889 1.661 0.00 0.00 +0.192 C ATOM 96 N UNK A 1 -14.997 10.491 0.565 0.00 0.00 -0.269 NA ATOM 97 H UNK A 1 -14.242 10.218 -0.074 0.00 0.00 +0.190 HD BRANCH 95 98 ATOM 98 N UNK A 1 -15.249 11.400 2.629 0.00 0.00 -0.370 N ATOM 99 H UNK A 1 -15.055 11.038 3.553 0.00 0.00 +0.159 HD ATOM 100 H UNK A 1 -16.225 11.271 2.377 0.00 0.00 +0.159 HD ENDBRANCH 95 98 ENDBRANCH 93 95 ENDBRANCH 90 93 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 28 78 BRANCH 11 101 ATOM 101 C UNK A 12 6.813 4.677 1.002 0.00 0.00 +0.235 C ATOM 102 N ARG A 13 7.319 5.721 0.273 0.00 0.00 -0.301 N ATOM 103 H ARG A 13 7.084 5.805 -0.713 0.00 0.00 +0.150 HD ATOM 104 O UNK A 12 6.777 4.676 2.231 0.00 0.00 -0.274 OA BRANCH 102 105 ATOM 105 CA ARG A 13 8.055 6.832 0.886 0.00 0.00 +0.182 C BRANCH 105 106 ATOM 106 C ARG A 13 7.325 8.134 0.579 0.00 0.00 +0.325 C ATOM 107 O ARG A 13 6.586 8.338 -0.376 0.00 0.00 -0.249 OA BRANCH 106 108 ATOM 108 OXT ARG A 13 7.573 9.109 1.476 0.00 0.00 -0.479 OA ATOM 109 HXT ARG A 13 6.995 9.851 1.197 0.00 0.00 +0.295 HD ENDBRANCH 106 108 ENDBRANCH 105 106 BRANCH 105 110 ATOM 110 CB ARG A 13 9.476 6.800 0.319 0.00 0.00 +0.035 C BRANCH 110 111 ATOM 111 CG ARG A 13 10.429 7.859 0.878 0.00 0.00 +0.023 C BRANCH 111 112 ATOM 112 CD ARG A 13 11.883 7.632 0.442 0.00 0.00 +0.115 C BRANCH 112 113 ATOM 113 NE ARG A 13 11.990 7.621 -1.001 0.00 0.00 -0.356 N ATOM 114 HE ARG A 13 12.387 8.460 -1.411 0.00 0.00 +0.162 HD BRANCH 113 115 ATOM 115 CZ ARG A 13 12.025 6.537 -1.804 0.00 0.00 +0.188 C ATOM 116 NH1 ARG A 13 12.018 5.298 -1.486 0.00 0.00 -0.269 NA ATOM 117 HH1 ARG A 13 12.057 5.203 -0.470 0.00 0.00 +0.190 HD BRANCH 115 118 ATOM 118 NH2 ARG A 13 12.025 6.889 -3.105 0.00 0.00 -0.370 N ATOM 119 HH21 ARG A 13 11.326 7.583 -3.333 0.00 0.00 +0.159 HD ATOM 120 HH22 ARG A 13 11.924 6.062 -3.690 0.00 0.00 +0.159 HD ENDBRANCH 115 118 ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 105 110 ENDBRANCH 102 105 ENDBRANCH 11 101 BRANCH 32 121 ATOM 121 CB PHE A 3 -9.260 -0.236 -0.331 0.00 0.00 +0.067 C BRANCH 121 122 ATOM 122 CG PHE A 3 -9.465 0.442 1.005 0.00 0.00 -0.045 A ATOM 123 CD2 PHE A 3 -8.952 -0.126 2.181 0.00 0.00 +0.004 A ATOM 124 CE2 PHE A 3 -9.079 0.544 3.398 0.00 0.00 +0.000 A ATOM 125 CZ PHE A 3 -9.706 1.786 3.455 0.00 0.00 +0.000 A ATOM 126 CE1 PHE A 3 -10.235 2.351 2.297 0.00 0.00 +0.000 A ATOM 127 CD1 PHE A 3 -10.116 1.680 1.081 0.00 0.00 +0.004 A ENDBRANCH 121 122 ENDBRANCH 32 121 BRANCH 6 128 ATOM 128 CB ARG A 11 8.821 1.504 -0.815 0.00 0.00 +0.033 C BRANCH 128 129 ATOM 129 CG ARG A 11 9.944 0.761 -1.560 0.00 0.00 +0.023 C BRANCH 129 130 ATOM 130 CD ARG A 11 11.086 0.246 -0.688 0.00 0.00 +0.115 C BRANCH 130 131 ATOM 131 NE ARG A 11 11.556 1.286 0.205 0.00 0.00 -0.356 N ATOM 132 HE ARG A 11 11.724 2.174 -0.268 0.00 0.00 +0.162 HD BRANCH 131 133 ATOM 133 CZ ARG A 11 12.478 1.082 1.172 0.00 0.00 +0.188 C ATOM 134 NH1 ARG A 11 12.989 -0.021 1.570 0.00 0.00 -0.269 NA ATOM 135 HH1 ARG A 11 12.620 -0.800 1.025 0.00 0.00 +0.190 HD BRANCH 133 136 ATOM 136 NH2 ARG A 11 12.839 2.236 1.763 0.00 0.00 -0.370 N ATOM 137 HH21 ARG A 11 13.483 2.026 2.526 0.00 0.00 +0.159 HD ATOM 138 HH22 ARG A 11 12.040 2.743 2.125 0.00 0.00 +0.159 HD ENDBRANCH 133 136 ENDBRANCH 131 133 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 6 128 BRANCH 1 139 ATOM 139 CB LEU A 10 8.444 -2.826 0.854 0.00 0.00 +0.034 C BRANCH 139 141 ATOM 140 CD1 LEU A 10 9.204 -3.509 3.210 0.00 0.00 +0.007 C ATOM 141 CG LEU A 10 9.577 -2.801 1.907 0.00 0.00 -0.015 C ATOM 142 CD2 LEU A 10 10.833 -3.448 1.316 0.00 0.00 +0.007 C ENDBRANCH 139 141 ENDBRANCH 1 139 BRANCH 36 143 ATOM 143 CB ARG A 4 -8.036 -3.656 -1.562 0.00 0.00 +0.033 C BRANCH 143 144 ATOM 144 CG ARG A 4 -7.860 -4.606 -2.756 0.00 0.00 +0.023 C BRANCH 144 145 ATOM 145 CD ARG A 4 -9.171 -5.293 -3.141 0.00 0.00 +0.115 C BRANCH 145 146 ATOM 146 NE ARG A 4 -9.579 -6.237 -2.114 0.00 0.00 -0.356 N ATOM 147 HE ARG A 4 -10.515 -6.053 -1.767 0.00 0.00 +0.162 HD BRANCH 146 148 ATOM 148 CZ ARG A 4 -9.347 -7.565 -2.179 0.00 0.00 +0.188 C ATOM 149 NH1 ARG A 4 -8.523 -8.197 -2.930 0.00 0.00 -0.269 NA ATOM 150 HH1 ARG A 4 -8.006 -7.544 -3.517 0.00 0.00 +0.190 HD BRANCH 148 151 ATOM 151 NH2 ARG A 4 -10.110 -8.250 -1.308 0.00 0.00 -0.370 N ATOM 152 HH21 ARG A 4 -9.837 -9.232 -1.329 0.00 0.00 +0.159 HD ATOM 153 HH22 ARG A 4 -10.060 -7.886 -0.367 0.00 0.00 +0.159 HD ENDBRANCH 148 151 ENDBRANCH 146 148 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 36 143 BRANCH 40 154 ATOM 154 CB LEU A 5 -6.256 -6.110 0.699 0.00 0.00 +0.034 C BRANCH 154 155 ATOM 155 CG LEU A 5 -5.418 -7.260 0.096 0.00 0.00 -0.015 C ATOM 156 CD2 LEU A 5 -6.252 -8.546 0.116 0.00 0.00 +0.007 C ATOM 157 CD1 LEU A 5 -4.107 -7.535 0.830 0.00 0.00 +0.007 C ENDBRANCH 154 155 ENDBRANCH 40 154 BRANCH 61 158 ATOM 158 CB GLN A 9 6.270 -5.866 0.334 0.00 0.00 +0.041 C BRANCH 158 159 ATOM 159 CG GLN A 9 6.786 -6.777 1.450 0.00 0.00 +0.098 C BRANCH 159 160 ATOM 160 CD GLN A 9 5.713 -7.718 1.959 0.00 0.00 +0.211 C ATOM 161 OE1 GLN A 9 4.853 -8.220 1.239 0.00 0.00 -0.276 OA ATOM 162 NE2 GLN A 9 5.789 -8.026 3.283 0.00 0.00 -0.329 N ATOM 163 HE21 GLN A 9 5.022 -8.575 3.652 0.00 0.00 +0.145 HD ATOM 164 HE22 GLN A 9 6.185 -7.351 3.929 0.00 0.00 +0.145 HD ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 61 158 BRANCH 56 165 ATOM 165 CB ARG A 8 1.668 -5.963 -1.940 0.00 0.00 +0.033 C BRANCH 165 166 ATOM 166 CG ARG A 8 2.258 -6.687 -3.158 0.00 0.00 +0.023 C BRANCH 166 167 ATOM 167 CD ARG A 8 2.217 -8.212 -3.037 0.00 0.00 +0.115 C BRANCH 167 168 ATOM 168 NE ARG A 8 3.088 -8.702 -1.979 0.00 0.00 -0.356 N ATOM 169 HE ARG A 8 2.689 -9.488 -1.480 0.00 0.00 +0.162 HD BRANCH 168 170 ATOM 170 CZ ARG A 8 4.413 -8.885 -2.195 0.00 0.00 +0.188 C ATOM 171 NH1 ARG A 8 5.059 -8.461 -3.217 0.00 0.00 -0.269 NA ATOM 172 HH1 ARG A 8 6.033 -8.753 -3.160 0.00 0.00 +0.190 HD BRANCH 170 173 ATOM 173 NH2 ARG A 8 4.979 -9.580 -1.190 0.00 0.00 -0.370 N ATOM 174 HH21 ARG A 8 4.688 -9.230 -0.270 0.00 0.00 +0.159 HD ATOM 175 HH22 ARG A 8 5.990 -9.620 -1.220 0.00 0.00 +0.159 HD ENDBRANCH 170 173 ENDBRANCH 168 170 ENDBRANCH 167 168 ENDBRANCH 166 167 ENDBRANCH 165 166 ENDBRANCH 56 165 TORSDOF 45