REMARK Name = BDB048971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 -7.824 -2.280 0.930 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 -8.457 -1.932 2.287 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 -8.393 -2.730 3.227 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 -9.140 -0.764 2.470 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 -9.439 -0.667 3.440 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 -9.049 0.517 1.746 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 -8.652 1.583 2.801 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 -8.825 1.357 4.005 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 -8.144 2.799 2.481 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 -8.084 3.364 3.325 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 -7.974 3.551 1.227 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 -7.279 2.765 0.106 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 -6.461 3.794 -1.177 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 -5.041 4.433 -0.229 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 -4.221 5.353 -1.121 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 -3.061 5.957 -0.354 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 -3.242 7.002 0.272 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 -1.834 5.303 -0.374 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -1.751 3.880 -0.510 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -0.447 3.380 -0.838 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 0.673 4.026 -0.201 0.00 0.00 +0.221 C ATOM 22 N UNK A 12 0.531 5.446 -0.028 0.00 0.00 -0.269 N ATOM 23 C UNK A 12 1.606 6.256 0.346 0.00 0.00 +0.219 C ATOM 24 C UNK A 12 3.023 5.785 0.083 0.00 0.00 +0.107 C ATOM 25 C UNK A 2 3.535 4.979 1.270 0.00 0.00 +0.078 C ATOM 26 S UNK A 2 5.340 4.731 1.221 0.00 0.00 -0.158 S ATOM 27 C UNK A 2 5.436 3.326 0.041 0.00 0.00 +0.100 C ATOM 28 C UNK A 2 6.889 2.912 -0.290 0.00 0.00 +0.169 C ATOM 29 C UNK A 2 6.829 1.928 -1.465 0.00 0.00 +0.235 C ATOM 30 N PHE A 3 7.046 0.593 -1.340 0.00 0.00 -0.302 N ATOM 31 H PHE A 3 7.040 0.170 -2.263 0.00 0.00 +0.150 HD ATOM 32 CA PHE A 3 7.749 -0.188 -0.308 0.00 0.00 +0.163 C ATOM 33 C PHE A 3 6.904 -0.382 0.969 0.00 0.00 +0.234 C ATOM 34 N ARG A 4 7.111 -1.491 1.753 0.00 0.00 -0.302 N ATOM 35 H ARG A 4 6.496 -1.435 2.566 0.00 0.00 +0.150 HD ATOM 36 CA ARG A 4 7.234 -2.874 1.267 0.00 0.00 +0.159 C ATOM 37 C ARG A 4 5.869 -3.592 1.479 0.00 0.00 +0.234 C ATOM 38 N LEU A 5 5.681 -4.844 0.963 0.00 0.00 -0.302 N ATOM 39 H LEU A 5 4.764 -5.235 1.176 0.00 0.00 +0.150 HD ATOM 40 CA LEU A 5 6.374 -5.419 -0.187 0.00 0.00 +0.159 C ATOM 41 C LEU A 5 5.627 -5.104 -1.502 0.00 0.00 +0.237 C ATOM 42 N PRO A 6 4.232 -5.192 -1.447 0.00 0.00 -0.288 N ATOM 43 CA PRO A 6 3.556 -3.916 -1.149 0.00 0.00 +0.162 C ATOM 44 C PRO A 6 2.548 -3.994 0.023 0.00 0.00 +0.234 C ATOM 45 N UNK A 7 2.346 -2.790 0.668 0.00 0.00 -0.302 N ATOM 46 H UNK A 7 3.047 -2.667 1.414 0.00 0.00 +0.150 HD ATOM 47 C UNK A 7 0.981 -2.407 1.113 0.00 0.00 +0.169 C ATOM 48 C UNK A 7 0.108 -2.181 -0.120 0.00 0.00 +0.100 C ATOM 49 S UNK A 7 -1.239 -0.957 0.087 0.00 0.00 -0.158 S ATOM 50 C UNK A 7 -1.266 -0.269 -1.614 0.00 0.00 +0.078 C ATOM 51 C UNK A 7 -1.493 1.239 -1.574 0.00 0.00 +0.107 C ATOM 52 C UNK A 7 0.548 -3.294 2.306 0.00 0.00 +0.235 C ATOM 53 O UNK A 7 1.339 -3.435 3.253 0.00 0.00 -0.274 OA ATOM 54 N ARG A 8 -0.652 -3.907 2.452 0.00 0.00 -0.302 N ATOM 55 H ARG A 8 -0.697 -4.388 3.348 0.00 0.00 +0.150 HD ATOM 56 CA ARG A 8 -1.750 -4.255 1.543 0.00 0.00 +0.159 C ATOM 57 C ARG A 8 -3.014 -4.542 2.396 0.00 0.00 +0.234 C ATOM 58 O ARG A 8 -2.924 -4.770 3.604 0.00 0.00 -0.274 OA ATOM 59 N GLN A 9 -4.250 -4.615 1.819 0.00 0.00 -0.302 N ATOM 60 H GLN A 9 -4.967 -4.827 2.504 0.00 0.00 +0.150 HD ATOM 61 CA GLN A 9 -4.658 -4.304 0.447 0.00 0.00 +0.159 C ATOM 62 C GLN A 9 -5.530 -3.032 0.344 0.00 0.00 +0.234 C ATOM 63 O GLN A 9 -5.436 -2.267 -0.614 0.00 0.00 -0.274 OA ATOM 64 O PRO A 6 1.869 -4.999 0.254 0.00 0.00 -0.274 OA ATOM 65 CB PRO A 6 2.748 -3.620 -2.427 0.00 0.00 +0.033 C ATOM 66 CG PRO A 6 2.327 -5.015 -2.871 0.00 0.00 +0.021 C ATOM 67 CD PRO A 6 3.592 -5.809 -2.615 0.00 0.00 +0.109 C ATOM 68 O LEU A 5 6.250 -4.936 -2.547 0.00 0.00 -0.274 OA ATOM 69 O ARG A 4 4.956 -3.073 2.133 0.00 0.00 -0.274 OA ATOM 70 O PHE A 3 6.109 0.468 1.378 0.00 0.00 -0.274 OA ATOM 71 O UNK A 2 6.542 2.334 -2.601 0.00 0.00 -0.274 OA ATOM 72 O UNK A 12 1.431 7.334 0.922 0.00 0.00 -0.275 OA ATOM 73 C UNK A 12 -0.280 2.007 -1.048 0.00 0.00 +0.219 C ATOM 74 O UNK A 12 0.775 1.437 -0.792 0.00 0.00 -0.275 OA ATOM 75 C UNK A 12 -0.770 5.916 0.377 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 -6.552 -2.942 1.254 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -6.574 -3.558 2.060 0.00 0.00 +0.150 HD ENDROOT BRANCH 28 78 ATOM 78 N UNK A 2 7.662 4.056 -0.792 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 7.386 4.438 -1.683 0.00 0.00 +0.150 HD ATOM 80 C UNK A 1 8.618 4.703 -0.047 0.00 0.00 +0.230 C ATOM 81 O UNK A 1 9.082 4.235 0.989 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 C UNK A 1 9.095 6.052 -0.627 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N UNK A 1 7.979 6.776 -1.277 0.00 0.00 -0.320 NA ATOM 84 H UNK A 1 7.151 6.691 -0.684 0.00 0.00 +0.119 HD ATOM 85 H UNK A 1 7.756 6.357 -2.179 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 C UNK A 1 10.271 5.845 -1.587 0.00 0.00 +0.028 C BRANCH 86 87 ATOM 87 C UNK A 1 10.800 7.120 -2.264 0.00 0.00 +0.004 C BRANCH 87 88 ATOM 88 C UNK A 1 11.228 8.267 -1.331 0.00 0.00 +0.021 C BRANCH 88 89 ATOM 89 C UNK A 1 12.568 8.046 -0.625 0.00 0.00 +0.115 C BRANCH 89 90 ATOM 90 N UNK A 1 12.470 7.046 0.413 0.00 0.00 -0.356 N ATOM 91 H UNK A 1 11.570 6.971 0.869 0.00 0.00 +0.162 HD BRANCH 90 92 ATOM 92 C UNK A 1 13.509 6.543 1.108 0.00 0.00 +0.188 C ATOM 93 N UNK A 1 14.761 6.674 0.866 0.00 0.00 -0.269 NA ATOM 94 H UNK A 1 14.884 7.238 0.024 0.00 0.00 +0.190 HD BRANCH 92 95 ATOM 95 N UNK A 1 13.124 5.794 2.156 0.00 0.00 -0.370 N ATOM 96 H UNK A 1 13.936 5.552 2.719 0.00 0.00 +0.159 HD ATOM 97 H UNK A 1 12.397 6.193 2.730 0.00 0.00 +0.159 HD ENDBRANCH 92 95 ENDBRANCH 90 92 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 28 78 BRANCH 11 98 ATOM 98 C UNK A 12 -9.296 4.245 0.802 0.00 0.00 +0.235 C ATOM 99 N ARG A 13 -9.171 5.140 -0.242 0.00 0.00 -0.301 N ATOM 100 H ARG A 13 -8.379 4.993 -0.864 0.00 0.00 +0.150 HD ATOM 101 O UNK A 12 -10.372 4.050 1.364 0.00 0.00 -0.274 OA BRANCH 99 102 ATOM 102 CA ARG A 13 -10.363 5.713 -0.874 0.00 0.00 +0.182 C BRANCH 102 103 ATOM 103 C ARG A 13 -10.880 4.674 -1.874 0.00 0.00 +0.325 C ATOM 104 O ARG A 13 -10.229 3.790 -2.404 0.00 0.00 -0.249 OA BRANCH 103 105 ATOM 105 OXT ARG A 13 -12.193 4.809 -2.141 0.00 0.00 -0.479 OA ATOM 106 HXT ARG A 13 -12.388 4.069 -2.764 0.00 0.00 +0.295 HD ENDBRANCH 103 105 ENDBRANCH 102 103 BRANCH 102 107 ATOM 107 CB ARG A 13 -9.988 7.027 -1.557 0.00 0.00 +0.035 C BRANCH 107 108 ATOM 108 CG ARG A 13 -11.164 7.884 -2.039 0.00 0.00 +0.023 C BRANCH 108 109 ATOM 109 CD ARG A 13 -12.126 8.306 -0.924 0.00 0.00 +0.115 C BRANCH 109 110 ATOM 110 NE ARG A 13 -13.105 9.257 -1.426 0.00 0.00 -0.356 N ATOM 111 HE ARG A 13 -13.783 8.836 -2.050 0.00 0.00 +0.162 HD BRANCH 110 112 ATOM 112 CZ ARG A 13 -12.860 10.566 -1.661 0.00 0.00 +0.188 C ATOM 113 NH1 ARG A 13 -13.514 11.284 -2.503 0.00 0.00 -0.269 NA ATOM 114 HH1 ARG A 13 -14.232 10.717 -2.954 0.00 0.00 +0.190 HD BRANCH 112 115 ATOM 115 NH2 ARG A 13 -11.874 11.137 -0.949 0.00 0.00 -0.370 N ATOM 116 HH21 ARG A 13 -11.986 10.963 0.044 0.00 0.00 +0.159 HD ATOM 117 HH22 ARG A 13 -11.874 12.139 -1.126 0.00 0.00 +0.159 HD ENDBRANCH 112 115 ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 102 107 ENDBRANCH 99 102 ENDBRANCH 11 98 BRANCH 32 118 ATOM 118 CB PHE A 3 9.162 0.311 0.056 0.00 0.00 +0.067 C BRANCH 118 119 ATOM 119 CG PHE A 3 10.078 0.577 -1.116 0.00 0.00 -0.045 A ATOM 120 CD2 PHE A 3 10.287 -0.366 -2.130 0.00 0.00 +0.004 A ATOM 121 CE2 PHE A 3 11.139 -0.082 -3.199 0.00 0.00 +0.000 A ATOM 122 CZ PHE A 3 11.809 1.140 -3.257 0.00 0.00 +0.000 A ATOM 123 CE1 PHE A 3 11.633 2.074 -2.243 0.00 0.00 +0.000 A ATOM 124 CD1 PHE A 3 10.774 1.796 -1.178 0.00 0.00 +0.004 A ENDBRANCH 118 119 ENDBRANCH 32 118 BRANCH 6 125 ATOM 125 CB ARG A 11 -10.384 0.848 1.065 0.00 0.00 +0.033 C BRANCH 125 126 ATOM 126 CG ARG A 11 -11.543 1.064 2.053 0.00 0.00 +0.023 C BRANCH 126 127 ATOM 127 CD ARG A 11 -12.889 1.274 1.368 0.00 0.00 +0.115 C BRANCH 127 128 ATOM 128 NE ARG A 11 -12.937 2.532 0.643 0.00 0.00 -0.356 N ATOM 129 HE ARG A 11 -12.335 3.256 1.053 0.00 0.00 +0.162 HD BRANCH 128 130 ATOM 130 CZ ARG A 11 -14.104 3.040 0.192 0.00 0.00 +0.188 C ATOM 131 NH1 ARG A 11 -15.194 2.415 -0.072 0.00 0.00 -0.269 NA ATOM 132 HH1 ARG A 11 -15.061 1.420 0.120 0.00 0.00 +0.190 HD BRANCH 130 133 ATOM 133 NH2 ARG A 11 -14.057 4.366 -0.023 0.00 0.00 -0.370 N ATOM 134 HH21 ARG A 11 -13.311 4.614 -0.665 0.00 0.00 +0.159 HD ATOM 135 HH22 ARG A 11 -14.942 4.652 -0.434 0.00 0.00 +0.159 HD ENDBRANCH 130 133 ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 6 125 BRANCH 1 136 ATOM 136 CB LEU A 10 -8.704 -3.290 0.164 0.00 0.00 +0.034 C BRANCH 136 138 ATOM 137 CD1 LEU A 10 -10.852 -3.862 -0.999 0.00 0.00 +0.007 C ATOM 138 CG LEU A 10 -9.968 -2.717 -0.491 0.00 0.00 -0.015 C ATOM 139 CD2 LEU A 10 -9.638 -1.784 -1.656 0.00 0.00 +0.007 C ENDBRANCH 136 138 ENDBRANCH 1 136 BRANCH 36 140 ATOM 140 CB ARG A 4 8.332 -3.638 2.027 0.00 0.00 +0.033 C BRANCH 140 141 ATOM 141 CG ARG A 4 9.747 -3.168 1.658 0.00 0.00 +0.023 C BRANCH 141 142 ATOM 142 CD ARG A 4 10.814 -4.224 1.955 0.00 0.00 +0.115 C BRANCH 142 143 ATOM 143 NE ARG A 4 10.805 -4.595 3.346 0.00 0.00 -0.356 N ATOM 144 HE ARG A 4 10.578 -3.868 4.018 0.00 0.00 +0.162 HD BRANCH 143 145 ATOM 145 CZ ARG A 4 11.314 -5.727 3.868 0.00 0.00 +0.188 C ATOM 146 NH1 ARG A 4 11.871 -6.704 3.256 0.00 0.00 -0.269 NA ATOM 147 HH1 ARG A 4 11.917 -6.507 2.258 0.00 0.00 +0.190 HD BRANCH 145 148 ATOM 148 NH2 ARG A 4 11.150 -5.806 5.199 0.00 0.00 -0.370 N ATOM 149 HH21 ARG A 4 11.622 -6.647 5.532 0.00 0.00 +0.159 HD ATOM 150 HH22 ARG A 4 11.476 -5.001 5.709 0.00 0.00 +0.159 HD ENDBRANCH 145 148 ENDBRANCH 143 145 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 36 140 BRANCH 40 151 ATOM 151 CB LEU A 5 6.551 -6.933 0.003 0.00 0.00 +0.034 C BRANCH 151 152 ATOM 152 CG LEU A 5 7.415 -7.625 -1.075 0.00 0.00 -0.015 C ATOM 153 CD2 LEU A 5 8.806 -6.999 -1.207 0.00 0.00 +0.007 C ATOM 154 CD1 LEU A 5 7.556 -9.114 -0.753 0.00 0.00 +0.007 C ENDBRANCH 151 152 ENDBRANCH 40 151 BRANCH 61 155 ATOM 155 CB GLN A 9 -5.492 -5.458 -0.133 0.00 0.00 +0.041 C BRANCH 155 156 ATOM 156 CG GLN A 9 -4.717 -6.760 -0.315 0.00 0.00 +0.098 C BRANCH 156 157 ATOM 157 CD GLN A 9 -5.598 -7.859 -0.870 0.00 0.00 +0.211 C ATOM 158 OE1 GLN A 9 -6.787 -7.736 -1.127 0.00 0.00 -0.276 OA ATOM 159 NE2 GLN A 9 -4.947 -9.038 -1.085 0.00 0.00 -0.329 N ATOM 160 HE21 GLN A 9 -5.494 -9.817 -1.414 0.00 0.00 +0.145 HD ATOM 161 HE22 GLN A 9 -4.027 -9.228 -0.681 0.00 0.00 +0.145 HD ENDBRANCH 156 157 ENDBRANCH 155 156 ENDBRANCH 61 155 BRANCH 56 162 ATOM 162 CB ARG A 8 -1.383 -5.442 0.642 0.00 0.00 +0.033 C BRANCH 162 163 ATOM 163 CG ARG A 8 -1.235 -6.779 1.384 0.00 0.00 +0.023 C BRANCH 163 164 ATOM 164 CD ARG A 8 -0.745 -7.880 0.432 0.00 0.00 +0.115 C BRANCH 164 165 ATOM 165 NE ARG A 8 -0.833 -9.179 1.084 0.00 0.00 -0.356 N ATOM 166 HE ARG A 8 -0.548 -9.131 2.062 0.00 0.00 +0.162 HD BRANCH 165 167 ATOM 167 CZ ARG A 8 -1.890 -10.010 0.977 0.00 0.00 +0.188 C ATOM 168 NH1 ARG A 8 -2.389 -10.565 2.017 0.00 0.00 -0.269 NA ATOM 169 HH1 ARG A 8 -3.186 -11.154 1.764 0.00 0.00 +0.190 HD BRANCH 167 170 ATOM 170 NH2 ARG A 8 -2.329 -10.220 -0.278 0.00 0.00 -0.370 N ATOM 171 HH21 ARG A 8 -2.807 -11.108 -0.374 0.00 0.00 +0.159 HD ATOM 172 HH22 ARG A 8 -1.550 -10.202 -0.935 0.00 0.00 +0.159 HD ENDBRANCH 167 170 ENDBRANCH 165 167 ENDBRANCH 164 165 ENDBRANCH 163 164 ENDBRANCH 162 163 ENDBRANCH 56 162 TORSDOF 47