REMARK Name = BDB048968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 7.525 -2.690 -0.739 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 7.914 -2.406 -2.200 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 7.519 -3.144 -3.109 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 8.789 -1.409 -2.513 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 8.908 -1.363 -3.531 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 8.908 -0.082 -1.882 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 8.623 0.946 -3.002 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 9.021 0.739 -4.152 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 7.968 2.110 -2.773 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 7.808 2.605 -3.646 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 7.221 2.586 -1.613 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 6.031 1.729 -1.159 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 4.504 2.033 -2.131 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 4.102 3.760 -1.655 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 3.985 3.960 -0.149 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 3.081 5.141 0.168 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 3.574 6.216 0.503 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 1.712 4.956 0.019 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 1.104 3.650 0.007 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -0.240 3.650 -0.506 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -0.629 4.851 -1.208 0.00 0.00 +0.221 C ATOM 22 N UNK A 12 -0.442 5.972 -0.315 0.00 0.00 -0.269 N ATOM 23 C UNK A 12 -1.364 6.960 -0.041 0.00 0.00 +0.219 C ATOM 24 C UNK A 12 -2.620 7.055 -0.882 0.00 0.00 +0.107 C ATOM 25 C UNK A 2 -3.751 6.179 -0.359 0.00 0.00 +0.078 C ATOM 26 S UNK A 2 -5.202 6.433 -1.437 0.00 0.00 -0.158 S ATOM 27 C UNK A 2 -6.248 5.029 -0.899 0.00 0.00 +0.100 C ATOM 28 C UNK A 2 -7.605 5.054 -1.618 0.00 0.00 +0.169 C ATOM 29 C UNK A 2 -8.370 3.724 -1.435 0.00 0.00 +0.235 C ATOM 30 N PHE A 3 -9.242 3.598 -0.378 0.00 0.00 -0.302 N ATOM 31 H PHE A 3 -9.882 2.846 -0.614 0.00 0.00 +0.150 HD ATOM 32 CA PHE A 3 -8.695 3.316 0.968 0.00 0.00 +0.163 C ATOM 33 C PHE A 3 -8.772 1.789 1.278 0.00 0.00 +0.234 C ATOM 34 N ARG A 4 -8.890 0.968 0.172 0.00 0.00 -0.302 N ATOM 35 H ARG A 4 -8.488 1.295 -0.713 0.00 0.00 +0.150 HD ATOM 36 CA ARG A 4 -9.018 -0.496 0.286 0.00 0.00 +0.159 C ATOM 37 C ARG A 4 -7.918 -1.147 -0.576 0.00 0.00 +0.234 C ATOM 38 N LEU A 5 -7.683 -2.488 -0.556 0.00 0.00 -0.302 N ATOM 39 H LEU A 5 -6.859 -2.683 -1.113 0.00 0.00 +0.150 HD ATOM 40 CA LEU A 5 -7.958 -3.470 0.507 0.00 0.00 +0.159 C ATOM 41 C LEU A 5 -6.650 -4.281 0.763 0.00 0.00 +0.237 C ATOM 42 N PRO A 6 -5.852 -4.621 -0.328 0.00 0.00 -0.288 N ATOM 43 CA PRO A 6 -4.477 -5.096 -0.089 0.00 0.00 +0.162 C ATOM 44 C PRO A 6 -3.560 -3.980 0.456 0.00 0.00 +0.234 C ATOM 45 N UNK A 7 -2.205 -4.114 0.209 0.00 0.00 -0.302 N ATOM 46 H UNK A 7 -1.754 -3.902 1.088 0.00 0.00 +0.150 HD ATOM 47 C UNK A 7 -1.678 -3.175 -0.809 0.00 0.00 +0.169 C ATOM 48 C UNK A 7 -0.931 -2.006 -0.163 0.00 0.00 +0.100 C ATOM 49 S UNK A 7 -0.319 -0.784 -1.367 0.00 0.00 -0.158 S ATOM 50 C UNK A 7 0.340 0.461 -0.218 0.00 0.00 +0.078 C ATOM 51 C UNK A 7 -0.722 1.371 0.386 0.00 0.00 +0.107 C ATOM 52 C UNK A 7 -0.947 -3.954 -1.915 0.00 0.00 +0.235 C ATOM 53 O UNK A 7 -1.417 -3.981 -3.061 0.00 0.00 -0.274 OA ATOM 54 N ARG A 8 0.185 -4.679 -1.716 0.00 0.00 -0.302 N ATOM 55 H ARG A 8 0.473 -5.114 -2.591 0.00 0.00 +0.150 HD ATOM 56 CA ARG A 8 1.257 -4.602 -0.726 0.00 0.00 +0.159 C ATOM 57 C ARG A 8 2.549 -5.013 -1.474 0.00 0.00 +0.234 C ATOM 58 O ARG A 8 2.494 -5.667 -2.519 0.00 0.00 -0.274 OA ATOM 59 N GLN A 9 3.788 -4.664 -1.025 0.00 0.00 -0.302 N ATOM 60 H GLN A 9 4.496 -5.092 -1.612 0.00 0.00 +0.150 HD ATOM 61 CA GLN A 9 4.192 -4.245 0.323 0.00 0.00 +0.159 C ATOM 62 C GLN A 9 5.335 -3.202 0.319 0.00 0.00 +0.234 C ATOM 63 O GLN A 9 5.598 -2.544 1.326 0.00 0.00 -0.274 OA ATOM 64 O PRO A 6 -3.926 -3.037 1.158 0.00 0.00 -0.274 OA ATOM 65 CB PRO A 6 -4.034 -5.611 -1.461 0.00 0.00 +0.033 C ATOM 66 CG PRO A 6 -5.313 -6.175 -2.038 0.00 0.00 +0.021 C ATOM 67 CD PRO A 6 -6.349 -5.146 -1.599 0.00 0.00 +0.109 C ATOM 68 O LEU A 5 -6.332 -4.600 1.909 0.00 0.00 -0.274 OA ATOM 69 O ARG A 4 -7.243 -0.476 -1.366 0.00 0.00 -0.274 OA ATOM 70 O PHE A 3 -8.687 1.341 2.422 0.00 0.00 -0.274 OA ATOM 71 O UNK A 2 -8.181 2.730 -2.140 0.00 0.00 -0.274 OA ATOM 72 O UNK A 12 -1.174 7.783 0.860 0.00 0.00 -0.275 OA ATOM 73 C UNK A 12 -1.104 2.571 -0.465 0.00 0.00 +0.219 C ATOM 74 O UNK A 12 -2.184 2.578 -1.059 0.00 0.00 -0.275 OA ATOM 75 C UNK A 12 0.828 6.043 0.373 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 6.143 -3.183 -0.791 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 5.909 -3.739 -1.606 0.00 0.00 +0.150 HD ENDROOT BRANCH 28 78 ATOM 78 N UNK A 2 -8.432 6.180 -1.190 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 -8.509 6.423 -0.207 0.00 0.00 +0.150 HD ATOM 80 C ALA A 1 -9.444 6.679 -1.980 0.00 0.00 +0.230 C ATOM 81 O ALA A 1 -9.688 6.282 -3.114 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA ALA A 1 -10.225 7.833 -1.318 0.00 0.00 +0.135 C ATOM 83 CB ALA A 1 -9.502 9.151 -1.553 0.00 0.00 +0.033 C BRANCH 82 84 ATOM 84 N ALA A 1 -10.352 7.577 0.139 0.00 0.00 -0.320 NA ATOM 85 H1 ALA A 1 -10.871 8.354 0.557 0.00 0.00 +0.119 HD ATOM 86 H2 ALA A 1 -10.954 6.760 0.259 0.00 0.00 +0.119 HD ENDBRANCH 82 84 ENDBRANCH 80 82 ENDBRANCH 28 78 BRANCH 11 87 ATOM 87 C UNK A 12 8.158 2.961 -0.451 0.00 0.00 +0.235 C ATOM 88 N ARG A 13 8.961 4.060 -0.727 0.00 0.00 -0.301 N ATOM 89 H ARG A 13 8.807 4.487 -1.633 0.00 0.00 +0.150 HD ATOM 90 O UNK A 12 8.146 2.392 0.637 0.00 0.00 -0.274 OA BRANCH 88 91 ATOM 91 CA ARG A 13 9.187 5.023 0.359 0.00 0.00 +0.182 C BRANCH 91 92 ATOM 92 C ARG A 13 7.869 5.801 0.494 0.00 0.00 +0.325 C ATOM 93 O ARG A 13 6.979 5.827 -0.345 0.00 0.00 -0.249 OA BRANCH 92 94 ATOM 94 OXT ARG A 13 7.753 6.490 1.640 0.00 0.00 -0.479 OA ATOM 95 HXT ARG A 13 6.840 6.845 1.615 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 BRANCH 91 96 ATOM 96 CB ARG A 13 10.305 6.011 0.018 0.00 0.00 +0.035 C BRANCH 96 97 ATOM 97 CG ARG A 13 11.668 5.381 -0.285 0.00 0.00 +0.023 C BRANCH 97 98 ATOM 98 CD ARG A 13 12.207 4.416 0.768 0.00 0.00 +0.115 C BRANCH 98 99 ATOM 99 NE ARG A 13 12.387 5.073 2.053 0.00 0.00 -0.356 N ATOM 100 HE ARG A 13 11.622 5.678 2.316 0.00 0.00 +0.162 HD BRANCH 99 101 ATOM 101 CZ ARG A 13 12.874 4.428 3.134 0.00 0.00 +0.188 C ATOM 102 NH1 ARG A 13 13.475 3.300 3.199 0.00 0.00 -0.269 NA ATOM 103 HH1 ARG A 13 13.561 2.909 2.250 0.00 0.00 +0.190 HD BRANCH 101 104 ATOM 104 NH2 ARG A 13 12.657 5.136 4.264 0.00 0.00 -0.370 N ATOM 105 HH21 ARG A 13 13.178 4.714 5.024 0.00 0.00 +0.159 HD ATOM 106 HH22 ARG A 13 12.923 6.109 4.159 0.00 0.00 +0.159 HD ENDBRANCH 101 104 ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 91 96 ENDBRANCH 88 91 ENDBRANCH 11 87 BRANCH 32 107 ATOM 107 CB PHE A 3 -9.480 4.113 2.023 0.00 0.00 +0.067 C BRANCH 107 108 ATOM 108 CG PHE A 3 -8.614 4.739 3.092 0.00 0.00 -0.045 A ATOM 109 CD2 PHE A 3 -8.310 4.039 4.265 0.00 0.00 +0.004 A ATOM 110 CE2 PHE A 3 -7.540 4.629 5.270 0.00 0.00 +0.000 A ATOM 111 CZ PHE A 3 -7.058 5.926 5.107 0.00 0.00 +0.000 A ATOM 112 CE1 PHE A 3 -7.338 6.629 3.939 0.00 0.00 +0.000 A ATOM 113 CD1 PHE A 3 -8.115 6.043 2.938 0.00 0.00 +0.004 A ENDBRANCH 107 108 ENDBRANCH 32 107 BRANCH 36 114 ATOM 114 CB ARG A 4 -10.445 -0.894 -0.119 0.00 0.00 +0.033 C BRANCH 114 115 ATOM 115 CG ARG A 4 -10.709 -0.856 -1.634 0.00 0.00 +0.023 C BRANCH 115 116 ATOM 116 CD ARG A 4 -12.192 -1.023 -1.980 0.00 0.00 +0.115 C BRANCH 116 117 ATOM 117 NE ARG A 4 -12.691 -2.296 -1.481 0.00 0.00 -0.356 N ATOM 118 HE ARG A 4 -12.090 -3.077 -1.720 0.00 0.00 +0.162 HD BRANCH 117 119 ATOM 119 CZ ARG A 4 -13.995 -2.626 -1.380 0.00 0.00 +0.188 C ATOM 120 NH1 ARG A 4 -14.432 -3.835 -1.330 0.00 0.00 -0.269 NA ATOM 121 HH1 ARG A 4 -13.649 -4.487 -1.397 0.00 0.00 +0.190 HD BRANCH 119 122 ATOM 122 NH2 ARG A 4 -14.883 -1.625 -1.289 0.00 0.00 -0.370 N ATOM 123 HH21 ARG A 4 -14.616 -0.900 -0.635 0.00 0.00 +0.159 HD ATOM 124 HH22 ARG A 4 -15.799 -1.995 -1.058 0.00 0.00 +0.159 HD ENDBRANCH 119 122 ENDBRANCH 117 119 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 36 114 BRANCH 40 125 ATOM 125 CB LEU A 5 -9.181 -4.334 0.152 0.00 0.00 +0.034 C BRANCH 125 126 ATOM 126 CG LEU A 5 -9.977 -4.866 1.365 0.00 0.00 -0.015 C ATOM 127 CD2 LEU A 5 -9.278 -6.040 2.049 0.00 0.00 +0.007 C ATOM 128 CD1 LEU A 5 -11.371 -5.313 0.910 0.00 0.00 +0.007 C ENDBRANCH 125 126 ENDBRANCH 40 125 BRANCH 61 129 ATOM 129 CB GLN A 9 4.638 -5.497 1.102 0.00 0.00 +0.041 C BRANCH 129 130 ATOM 130 CG GLN A 9 4.777 -5.262 2.609 0.00 0.00 +0.098 C BRANCH 130 131 ATOM 131 CD GLN A 9 4.986 -6.566 3.353 0.00 0.00 +0.211 C ATOM 132 OE1 GLN A 9 4.974 -7.675 2.836 0.00 0.00 -0.276 OA ATOM 133 NE2 GLN A 9 5.173 -6.422 4.696 0.00 0.00 -0.329 N ATOM 134 HE21 GLN A 9 5.383 -7.265 5.220 0.00 0.00 +0.145 HD ATOM 135 HE22 GLN A 9 5.405 -5.535 5.125 0.00 0.00 +0.145 HD ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 61 129 BRANCH 56 136 ATOM 136 CB ARG A 8 0.983 -5.454 0.518 0.00 0.00 +0.033 C BRANCH 136 137 ATOM 137 CG ARG A 8 0.849 -6.967 0.297 0.00 0.00 +0.023 C BRANCH 137 138 ATOM 138 CD ARG A 8 -0.492 -7.396 -0.303 0.00 0.00 +0.115 C BRANCH 138 139 ATOM 139 NE ARG A 8 -0.625 -8.839 -0.177 0.00 0.00 -0.356 N ATOM 140 HE ARG A 8 0.059 -9.343 -0.729 0.00 0.00 +0.162 HD BRANCH 139 141 ATOM 141 CZ ARG A 8 -1.838 -9.436 -0.193 0.00 0.00 +0.188 C ATOM 142 NH1 ARG A 8 -2.969 -8.830 -0.161 0.00 0.00 -0.269 NA ATOM 143 HH1 ARG A 8 -3.721 -9.518 -0.201 0.00 0.00 +0.190 HD BRANCH 141 144 ATOM 144 NH2 ARG A 8 -1.717 -10.778 -0.230 0.00 0.00 -0.370 N ATOM 145 HH21 ARG A 8 -2.563 -11.285 0.003 0.00 0.00 +0.159 HD ATOM 146 HH22 ARG A 8 -0.940 -11.109 0.330 0.00 0.00 +0.159 HD ENDBRANCH 141 144 ENDBRANCH 139 141 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 56 136 BRANCH 6 147 ATOM 147 CB ARG A 11 10.290 0.124 -1.253 0.00 0.00 +0.033 C BRANCH 147 148 ATOM 148 CG ARG A 11 11.479 -0.066 -2.207 0.00 0.00 +0.023 C BRANCH 148 149 ATOM 149 CD ARG A 11 12.726 -0.597 -1.502 0.00 0.00 +0.115 C BRANCH 149 150 ATOM 150 NE ARG A 11 13.132 0.248 -0.400 0.00 0.00 -0.356 N ATOM 151 HE ARG A 11 12.606 0.143 0.461 0.00 0.00 +0.162 HD BRANCH 150 152 ATOM 152 CZ ARG A 11 14.056 1.221 -0.412 0.00 0.00 +0.188 C ATOM 153 NH1 ARG A 11 14.666 1.718 -1.424 0.00 0.00 -0.269 NA ATOM 154 HH1 ARG A 11 14.326 1.286 -2.282 0.00 0.00 +0.190 HD BRANCH 152 155 ATOM 155 NH2 ARG A 11 14.344 1.671 0.824 0.00 0.00 -0.370 N ATOM 156 HH21 ARG A 11 14.535 0.913 1.467 0.00 0.00 +0.159 HD ATOM 157 HH22 ARG A 11 15.165 2.273 0.767 0.00 0.00 +0.159 HD ENDBRANCH 152 155 ENDBRANCH 150 152 ENDBRANCH 149 150 ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 6 147 BRANCH 1 158 ATOM 158 CB LEU A 10 8.410 -3.822 -0.172 0.00 0.00 +0.034 C BRANCH 158 160 ATOM 159 CD1 LEU A 10 10.695 -4.686 0.413 0.00 0.00 +0.007 C ATOM 160 CG LEU A 10 9.847 -3.425 0.209 0.00 0.00 -0.015 C ATOM 161 CD2 LEU A 10 9.877 -2.583 1.484 0.00 0.00 +0.007 C ENDBRANCH 158 160 ENDBRANCH 1 158 TORSDOF 40