REMARK Name = BDB055377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 6 -0.185 0.666 2.177 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 6 0.562 -0.252 3.188 0.00 0.00 +0.234 C ATOM 3 N PHE A 7 1.929 -0.182 3.121 0.00 0.00 -0.302 N ATOM 4 H PHE A 7 2.328 0.545 2.542 0.00 0.00 +0.150 HD ATOM 5 O UNK A 6 -0.021 -0.969 3.997 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA PHE A 7 2.863 -0.827 4.056 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C PHE A 7 2.939 -2.370 4.054 0.00 0.00 +0.234 C ATOM 8 N ALA A 8 1.760 -3.084 3.969 0.00 0.00 -0.303 N ATOM 9 H ALA A 8 0.898 -2.551 4.103 0.00 0.00 +0.149 HD ATOM 10 O PHE A 7 4.022 -2.938 4.218 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA ALA A 8 1.772 -4.502 4.349 0.00 0.00 +0.156 C ATOM 12 CB ALA A 8 1.788 -4.637 5.876 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 C ALA A 8 0.610 -5.326 3.757 0.00 0.00 +0.234 C ATOM 14 N GLN A 9 0.358 -5.135 2.406 0.00 0.00 -0.302 N ATOM 15 H GLN A 9 1.069 -4.630 1.888 0.00 0.00 +0.150 HD ATOM 16 O ALA A 8 0.011 -6.186 4.405 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA GLN A 9 -0.608 -5.977 1.698 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C GLN A 9 -0.624 -5.795 0.163 0.00 0.00 +0.234 C ATOM 19 N SER A 10 0.580 -5.606 -0.476 0.00 0.00 -0.301 N ATOM 20 H SER A 10 1.437 -5.878 0.023 0.00 0.00 +0.150 HD ATOM 21 O GLN A 9 -1.663 -5.881 -0.488 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA SER A 10 0.701 -5.633 -1.959 0.00 0.00 +0.184 C BRANCH 22 23 ATOM 23 C SER A 10 2.217 -5.677 -2.297 0.00 0.00 +0.236 C ATOM 24 N GLN A 11 2.577 -5.358 -3.587 0.00 0.00 -0.301 N ATOM 25 H GLN A 11 1.865 -5.209 -4.293 0.00 0.00 +0.150 HD ATOM 26 O SER A 10 3.050 -5.997 -1.447 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA GLN A 11 3.967 -5.385 -4.070 0.00 0.00 +0.182 C BRANCH 27 28 ATOM 28 C GLN A 11 4.862 -4.395 -3.324 0.00 0.00 +0.325 C ATOM 29 O GLN A 11 4.480 -3.422 -2.689 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 OXT GLN A 11 6.165 -4.712 -3.426 0.00 0.00 -0.479 OA ATOM 31 HXT GLN A 11 6.660 -4.033 -2.924 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 CB GLN A 11 4.035 -5.143 -5.591 0.00 0.00 +0.043 C BRANCH 32 33 ATOM 33 CG GLN A 11 3.421 -3.816 -6.082 0.00 0.00 +0.098 C BRANCH 33 34 ATOM 34 CD GLN A 11 4.312 -2.612 -5.853 0.00 0.00 +0.211 C ATOM 35 OE1 GLN A 11 5.536 -2.684 -5.792 0.00 0.00 -0.276 OA ATOM 36 NE2 GLN A 11 3.658 -1.427 -5.765 0.00 0.00 -0.329 N ATOM 37 HE21 GLN A 11 2.670 -1.315 -5.538 0.00 0.00 +0.145 HD ATOM 38 HE22 GLN A 11 4.219 -0.624 -5.511 0.00 0.00 +0.145 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 39 ATOM 39 CB SER A 10 -0.008 -4.442 -2.634 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 OG SER A 10 -1.433 -4.468 -2.584 0.00 0.00 -0.393 OA ATOM 41 H SER A 10 -1.695 -4.974 -1.783 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 22 39 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 42 ATOM 42 CB GLN A 9 -2.059 -5.840 2.254 0.00 0.00 +0.041 C BRANCH 42 43 ATOM 43 CG GLN A 9 -2.600 -4.413 2.311 0.00 0.00 +0.098 C BRANCH 43 44 ATOM 44 CD GLN A 9 -3.152 -3.839 1.019 0.00 0.00 +0.211 C ATOM 45 OE1 GLN A 9 -2.812 -2.732 0.596 0.00 0.00 -0.276 OA ATOM 46 NE2 GLN A 9 -4.135 -4.548 0.397 0.00 0.00 -0.329 N ATOM 47 HE21 GLN A 9 -4.108 -5.562 0.424 0.00 0.00 +0.145 HD ATOM 48 HE22 GLN A 9 -4.421 -4.158 -0.505 0.00 0.00 +0.145 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 17 42 ENDBRANCH 14 17 ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 49 ATOM 49 CB PHE A 7 2.789 -0.303 5.511 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 CG PHE A 7 3.731 0.867 5.708 0.00 0.00 -0.045 A ATOM 51 CD2 PHE A 7 3.255 2.183 5.776 0.00 0.00 +0.004 A ATOM 52 CE2 PHE A 7 4.160 3.254 5.812 0.00 0.00 +0.000 A ATOM 53 CZ PHE A 7 5.533 3.016 5.847 0.00 0.00 +0.000 A ATOM 54 CE1 PHE A 7 6.015 1.709 5.824 0.00 0.00 +0.000 A ATOM 55 CD1 PHE A 7 5.118 0.643 5.760 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 6 49 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 57 ATOM 56 C ARG A 5 1.151 0.997 -0.064 0.00 0.00 +0.234 C ATOM 57 N UNK A 6 0.696 1.315 1.180 0.00 0.00 -0.302 N ATOM 58 H UNK A 6 1.020 2.245 1.439 0.00 0.00 +0.150 HD ATOM 59 O ARG A 5 1.797 1.896 -0.622 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 CA ARG A 5 0.845 -0.336 -0.806 0.00 0.00 +0.159 C BRANCH 60 62 ATOM 61 C GLN A 4 1.046 0.321 -3.297 0.00 0.00 +0.234 C ATOM 62 N ARG A 5 1.429 -0.323 -2.164 0.00 0.00 -0.302 N ATOM 63 H ARG A 5 2.409 -0.565 -2.245 0.00 0.00 +0.150 HD ATOM 64 O GLN A 4 1.834 0.319 -4.247 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 CA GLN A 4 -0.289 1.068 -3.400 0.00 0.00 +0.159 C BRANCH 65 67 ATOM 66 C ALA A 3 -0.551 3.534 -3.788 0.00 0.00 +0.234 C ATOM 67 N GLN A 4 0.084 2.340 -4.027 0.00 0.00 -0.302 N ATOM 68 H GLN A 4 0.985 2.331 -4.504 0.00 0.00 +0.150 HD ATOM 69 O ALA A 3 -1.549 3.595 -3.063 0.00 0.00 -0.274 OA BRANCH 66 70 ATOM 70 CA ALA A 3 0.035 4.808 -4.477 0.00 0.00 +0.156 C ATOM 71 CB ALA A 3 1.454 4.656 -5.025 0.00 0.00 +0.038 C BRANCH 70 73 ATOM 72 C GLN A 2 0.465 7.089 -3.423 0.00 0.00 +0.234 C ATOM 73 N ALA A 3 -0.093 5.837 -3.438 0.00 0.00 -0.303 N ATOM 74 H ALA A 3 -0.935 5.746 -2.869 0.00 0.00 +0.149 HD ATOM 75 O GLN A 2 1.333 7.461 -4.209 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 CA GLN A 2 0.046 7.942 -2.201 0.00 0.00 +0.159 C BRANCH 76 78 ATOM 77 C LEU A 1 -2.402 7.689 -1.970 0.00 0.00 +0.230 C ATOM 78 N GLN A 2 -1.127 7.401 -1.505 0.00 0.00 -0.303 N ATOM 79 H GLN A 2 -1.012 7.026 -0.571 0.00 0.00 +0.149 HD ATOM 80 O LEU A 1 -2.592 8.219 -3.060 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 CA LEU A 1 -3.530 7.226 -1.020 0.00 0.00 +0.138 C BRANCH 81 82 ATOM 82 N LEU A 1 -3.451 8.002 0.227 0.00 0.00 -0.320 NA ATOM 83 H1 LEU A 1 -2.559 7.892 0.712 0.00 0.00 +0.119 HD ATOM 84 H2 LEU A 1 -4.210 7.788 0.860 0.00 0.00 +0.119 HD ENDBRANCH 81 82 BRANCH 81 85 ATOM 85 CB LEU A 1 -4.922 7.433 -1.641 0.00 0.00 +0.031 C BRANCH 85 87 ATOM 86 CD1 LEU A 1 -5.296 5.053 -2.484 0.00 0.00 +0.007 C ATOM 87 CG LEU A 1 -5.235 6.533 -2.863 0.00 0.00 -0.015 C ATOM 88 CD2 LEU A 1 -6.563 6.961 -3.493 0.00 0.00 +0.007 C ENDBRANCH 85 87 ENDBRANCH 81 85 ENDBRANCH 77 81 ENDBRANCH 76 78 BRANCH 76 89 ATOM 89 CB GLN A 2 1.212 8.157 -1.220 0.00 0.00 +0.041 C BRANCH 89 90 ATOM 90 CG GLN A 2 2.051 6.931 -0.881 0.00 0.00 +0.098 C BRANCH 90 91 ATOM 91 CD GLN A 2 1.258 5.733 -0.403 0.00 0.00 +0.211 C ATOM 92 OE1 GLN A 2 0.441 5.791 0.517 0.00 0.00 -0.276 OA ATOM 93 NE2 GLN A 2 1.548 4.589 -1.079 0.00 0.00 -0.329 N ATOM 94 HE21 GLN A 2 2.246 4.530 -1.813 0.00 0.00 +0.145 HD ATOM 95 HE22 GLN A 2 1.218 3.692 -0.732 0.00 0.00 +0.145 HD ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 76 89 ENDBRANCH 72 76 ENDBRANCH 70 73 ENDBRANCH 66 70 ENDBRANCH 65 67 BRANCH 65 96 ATOM 96 CB GLN A 4 -1.270 0.309 -4.294 0.00 0.00 +0.041 C BRANCH 96 97 ATOM 97 CG GLN A 4 -1.692 -1.038 -3.718 0.00 0.00 +0.098 C BRANCH 97 98 ATOM 98 CD GLN A 4 -2.789 -1.679 -4.546 0.00 0.00 +0.211 C ATOM 99 OE1 GLN A 4 -3.411 -1.114 -5.434 0.00 0.00 -0.276 OA ATOM 100 NE2 GLN A 4 -3.078 -2.956 -4.201 0.00 0.00 -0.329 N ATOM 101 HE21 GLN A 4 -3.791 -3.436 -4.735 0.00 0.00 +0.145 HD ATOM 102 HE22 GLN A 4 -2.562 -3.492 -3.491 0.00 0.00 +0.145 HD ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 65 96 ENDBRANCH 61 65 ENDBRANCH 60 62 BRANCH 60 103 ATOM 103 CB ARG A 5 1.366 -1.558 -0.029 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 CG ARG A 5 2.871 -1.818 -0.232 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 CD ARG A 5 3.427 -2.832 0.757 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 NE ARG A 5 4.555 -3.521 0.194 0.00 0.00 -0.356 N ATOM 107 HE ARG A 5 4.619 -3.532 -0.823 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 CZ ARG A 5 5.120 -4.596 0.783 0.00 0.00 +0.188 C ATOM 109 NH1 ARG A 5 5.249 -4.845 2.029 0.00 0.00 -0.269 NA ATOM 110 HH1 ARG A 5 4.872 -4.077 2.600 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 NH2 ARG A 5 5.545 -5.498 -0.121 0.00 0.00 -0.370 N ATOM 112 HH21 ARG A 5 4.751 -5.848 -0.658 0.00 0.00 +0.159 HD ATOM 113 HH22 ARG A 5 5.942 -6.288 0.384 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 60 103 ENDBRANCH 56 60 ENDBRANCH 1 57 BRANCH 1 114 ATOM 114 C UNK A 6 -1.425 -0.019 1.589 0.00 0.00 +0.032 C BRANCH 114 115 ATOM 115 C UNK A 6 -2.709 0.228 2.395 0.00 0.00 +0.000 C BRANCH 115 116 ATOM 116 C UNK A 6 -3.450 1.478 1.909 0.00 0.00 -0.018 C BRANCH 116 117 ATOM 117 C UNK A 6 -4.776 1.674 2.656 0.00 0.00 -0.076 C BRANCH 117 118 ATOM 118 N UNK A 6 -5.527 2.962 2.235 0.00 0.00 +0.374 N ATOM 119 C UNK A 6 -4.730 4.208 2.580 0.00 0.00 -0.093 C ATOM 120 C UNK A 6 -5.860 2.957 0.744 0.00 0.00 -0.093 C ATOM 121 C UNK A 6 -6.847 3.004 3.020 0.00 0.00 -0.093 C ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 1 114 TORSDOF 52