REMARK Name = BDB046679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLN A 6 -1.443 -0.441 1.585 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N GLN A 6 -0.280 -0.790 0.766 0.00 0.00 -0.302 N ATOM 3 H GLN A 6 -0.425 -1.540 0.097 0.00 0.00 +0.150 HD ATOM 4 C ALA A 5 1.006 -0.589 1.215 0.00 0.00 +0.234 C ATOM 5 O ALA A 5 1.267 0.067 2.221 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA ALA A 5 2.097 -1.237 0.345 0.00 0.00 +0.156 C ATOM 7 CB ALA A 5 1.994 -2.759 0.357 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N ALA A 5 3.400 -0.836 0.852 0.00 0.00 -0.303 N ATOM 9 H ALA A 5 3.469 -0.660 1.849 0.00 0.00 +0.149 HD ATOM 10 C PHE A 4 4.472 -0.649 0.008 0.00 0.00 +0.234 C ATOM 11 O PHE A 4 4.374 -0.775 -1.216 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 CA PHE A 4 5.815 -0.347 0.708 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N PHE A 4 6.840 -0.329 -0.331 0.00 0.00 -0.302 N ATOM 14 H PHE A 4 6.577 0.113 -1.203 0.00 0.00 +0.150 HD ATOM 15 C PRO A 3 7.964 -1.124 -0.295 0.00 0.00 +0.234 C ATOM 16 O PRO A 3 8.262 -1.823 0.673 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA PRO A 3 8.775 -1.087 -1.601 0.00 0.00 +0.162 C ATOM 18 N PRO A 3 10.212 -1.130 -1.328 0.00 0.00 -0.288 N ATOM 19 C ARG A 2 10.835 -0.011 -0.831 0.00 0.00 +0.237 C ATOM 20 O ARG A 2 10.190 1.026 -0.621 0.00 0.00 -0.274 OA ATOM 21 CD PRO A 3 10.836 -2.268 -1.986 0.00 0.00 +0.109 C ATOM 22 CG PRO A 3 9.834 -2.663 -3.062 0.00 0.00 +0.021 C ATOM 23 CB PRO A 3 8.488 -2.344 -2.424 0.00 0.00 +0.033 C BRANCH 19 24 ATOM 24 CA ARG A 2 12.347 -0.061 -0.501 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 N ARG A 2 12.765 1.339 -0.593 0.00 0.00 -0.303 N ATOM 26 H ARG A 2 12.187 1.958 -0.040 0.00 0.00 +0.149 HD ATOM 27 C ALA A 1 13.208 1.854 -1.797 0.00 0.00 +0.230 C ATOM 28 O ALA A 1 13.593 1.155 -2.733 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 CA ALA A 1 13.082 3.386 -1.918 0.00 0.00 +0.135 C ATOM 30 CB ALA A 1 13.591 4.137 -0.695 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 N ALA A 1 11.673 3.735 -2.186 0.00 0.00 -0.320 NA ATOM 32 H1 ALA A 1 11.437 3.365 -3.110 0.00 0.00 +0.119 HD ATOM 33 H2 ALA A 1 11.061 3.221 -1.545 0.00 0.00 +0.119 HD ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 CB ARG A 2 12.598 -0.560 0.922 0.00 0.00 +0.033 C BRANCH 34 35 ATOM 35 CG ARG A 2 12.463 -2.080 1.067 0.00 0.00 +0.023 C BRANCH 35 36 ATOM 36 CD ARG A 2 13.061 -2.601 2.377 0.00 0.00 +0.115 C BRANCH 36 37 ATOM 37 NE ARG A 2 14.508 -2.782 2.281 0.00 0.00 -0.356 N ATOM 38 HE ARG A 2 14.769 -3.332 1.464 0.00 0.00 +0.162 HD BRANCH 37 39 ATOM 39 CZ ARG A 2 15.399 -1.775 2.404 0.00 0.00 +0.188 C ATOM 40 NH1 ARG A 2 16.332 -1.624 1.542 0.00 0.00 -0.269 NA ATOM 41 HH1 ARG A 2 16.893 -0.802 1.774 0.00 0.00 +0.190 HD BRANCH 39 42 ATOM 42 NH2 ARG A 2 15.235 -0.985 3.477 0.00 0.00 -0.370 N ATOM 43 HH21 ARG A 2 16.039 -0.409 3.693 0.00 0.00 +0.159 HD ATOM 44 HH22 ARG A 2 14.931 -1.510 4.290 0.00 0.00 +0.159 HD ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 19 24 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 45 ATOM 45 CB PHE A 4 5.810 0.932 1.554 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 CG PHE A 4 5.666 2.218 0.772 0.00 0.00 -0.045 A ATOM 47 CD2 PHE A 4 4.405 2.775 0.522 0.00 0.00 +0.004 A ATOM 48 CE2 PHE A 4 4.290 3.978 -0.184 0.00 0.00 +0.000 A ATOM 49 CZ PHE A 4 5.431 4.617 -0.656 0.00 0.00 +0.000 A ATOM 50 CE1 PHE A 4 6.691 4.074 -0.412 0.00 0.00 +0.000 A ATOM 51 CD1 PHE A 4 6.809 2.885 0.303 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 12 45 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 54 ATOM 52 N UNK A 7 -3.704 -1.482 1.813 0.00 0.00 -0.301 N ATOM 53 H UNK A 7 -4.098 -0.558 1.664 0.00 0.00 +0.150 HD ATOM 54 C GLN A 6 -2.360 -1.692 1.607 0.00 0.00 +0.234 C ATOM 55 O GLN A 6 -1.892 -2.826 1.481 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 C UNK A 7 -4.624 -2.624 1.835 0.00 0.00 +0.185 C BRANCH 56 57 ATOM 57 C UNK A 7 -4.738 -3.251 0.433 0.00 0.00 +0.326 C ATOM 58 O UNK A 7 -4.444 -2.721 -0.628 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 O UNK A 7 -5.283 -4.487 0.454 0.00 0.00 -0.479 OA ATOM 60 H UNK A 7 -5.301 -4.782 -0.482 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 BRANCH 56 62 ATOM 61 C UNK A 7 -5.931 -1.624 3.774 0.00 0.00 +0.010 C ATOM 62 C UNK A 7 -6.026 -2.234 2.372 0.00 0.00 +0.017 C BRANCH 62 63 ATOM 63 C UNK A 7 -6.777 -1.320 1.380 0.00 0.00 +0.007 C BRANCH 63 64 ATOM 64 C UNK A 7 -8.156 -0.858 1.847 0.00 0.00 +0.019 C BRANCH 64 65 ATOM 65 C UNK A 7 -8.932 -0.267 0.666 0.00 0.00 +0.104 C BRANCH 65 66 ATOM 66 N UNK A 7 -10.113 0.445 1.084 0.00 0.00 -0.311 N ATOM 67 H UNK A 7 -10.294 0.506 2.084 0.00 0.00 +0.149 HD ATOM 68 C UNK A 7 -10.973 1.202 0.345 0.00 0.00 +0.245 C ATOM 69 O UNK A 7 -11.884 1.831 0.872 0.00 0.00 -0.270 OA BRANCH 68 70 ATOM 70 C UNK A 7 -10.800 1.329 -1.114 0.00 0.00 +0.058 A ATOM 71 C UNK A 7 -11.395 0.420 -2.010 0.00 0.00 -0.004 A ATOM 72 C UNK A 7 -11.469 0.756 -3.378 0.00 0.00 +0.009 A ATOM 73 C UNK A 7 -10.930 1.953 -3.852 0.00 0.00 +0.001 A ATOM 74 C UNK A 7 -10.290 2.821 -2.972 0.00 0.00 +0.016 A ATOM 75 C UNK A 7 -10.227 2.508 -1.609 0.00 0.00 +0.074 A BRANCH 71 76 ATOM 76 C UNK A 7 -11.947 -0.901 -1.594 0.00 0.00 +0.004 A ATOM 77 C UNK A 7 -13.299 -1.060 -0.996 0.00 0.00 +0.026 A ATOM 78 C UNK A 7 -13.758 -2.335 -0.658 0.00 0.00 +0.140 A ATOM 79 C UNK A 7 -15.029 -2.531 -0.113 0.00 0.00 +0.092 A ATOM 80 C UNK A 7 -15.852 -1.438 0.096 0.00 0.00 +0.120 A ATOM 81 C UNK A 7 -15.427 -0.159 -0.233 0.00 0.00 +0.046 A ATOM 82 O UNK A 7 -13.002 -3.462 -0.837 0.00 0.00 -0.455 OA ATOM 83 C UNK A 7 -11.723 -3.345 -1.355 0.00 0.00 +0.140 A ATOM 84 C UNK A 7 -10.975 -4.450 -1.446 0.00 0.00 +0.097 A ATOM 85 C UNK A 7 -9.600 -4.407 -1.980 0.00 0.00 +0.183 A ATOM 86 O UNK A 7 -8.879 -5.395 -1.998 0.00 0.00 -0.288 OA ATOM 87 C UNK A 7 -9.120 -3.110 -2.503 0.00 0.00 +0.051 A ATOM 88 C UNK A 7 -9.883 -2.014 -2.417 0.00 0.00 +0.016 A ATOM 89 C UNK A 7 -14.151 0.031 -0.773 0.00 0.00 +0.016 A ATOM 90 C UNK A 7 -11.211 -2.032 -1.784 0.00 0.00 +0.026 A BRANCH 80 91 ATOM 91 O UNK A 7 -17.086 -1.662 0.627 0.00 0.00 -0.507 OA ATOM 92 H UNK A 7 -17.528 -0.807 0.749 0.00 0.00 +0.292 HD ENDBRANCH 80 91 ENDBRANCH 71 76 BRANCH 75 93 ATOM 93 C UNK A 7 -9.493 3.444 -0.743 0.00 0.00 +0.363 C ATOM 94 O UNK A 7 -9.776 4.619 -0.586 0.00 0.00 -0.243 OA BRANCH 93 95 ATOM 95 O UNK A 7 -8.372 2.798 -0.329 0.00 0.00 -0.332 OA BRANCH 95 96 ATOM 96 N UNK A 7 -7.514 3.637 0.379 0.00 0.00 -0.063 N ATOM 97 C UNK A 7 -7.284 3.398 1.694 0.00 0.00 +0.255 C ATOM 98 O UNK A 7 -7.836 2.591 2.426 0.00 0.00 -0.272 OA ATOM 99 C UNK A 7 -6.149 4.290 2.113 0.00 0.00 +0.109 C ATOM 100 C UNK A 7 -5.642 4.897 0.807 0.00 0.00 +0.109 C ATOM 101 C UNK A 7 -6.469 4.228 -0.251 0.00 0.00 +0.255 C ATOM 102 O UNK A 7 -6.188 4.203 -1.444 0.00 0.00 -0.272 OA ENDBRANCH 95 96 ENDBRANCH 93 95 ENDBRANCH 75 93 ENDBRANCH 68 70 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 56 62 ENDBRANCH 52 56 ENDBRANCH 1 54 BRANCH 1 103 ATOM 103 CB GLN A 6 -2.075 0.867 1.104 0.00 0.00 +0.041 C BRANCH 103 104 ATOM 104 CG GLN A 6 -2.586 0.825 -0.343 0.00 0.00 +0.098 C BRANCH 104 105 ATOM 105 CD GLN A 6 -3.820 1.684 -0.511 0.00 0.00 +0.211 C ATOM 106 OE1 GLN A 6 -4.694 1.793 0.347 0.00 0.00 -0.276 OA ATOM 107 NE2 GLN A 6 -3.935 2.307 -1.714 0.00 0.00 -0.329 N ATOM 108 HE21 GLN A 6 -4.747 2.906 -1.876 0.00 0.00 +0.145 HD ATOM 109 HE22 GLN A 6 -3.238 2.260 -2.442 0.00 0.00 +0.145 HD ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 1 103 TORSDOF 36