REMARK Name = BDB045430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C PHE A 2 8.816 -0.526 0.093 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 8.611 -0.990 -1.233 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 7.924 -0.074 -2.140 0.00 0.00 +0.164 C ATOM 4 C UNK A 3 8.484 1.358 -2.262 0.00 0.00 +0.234 C ATOM 5 N PHE A 4 7.595 2.384 -2.438 0.00 0.00 -0.302 N ATOM 6 H PHE A 4 8.051 3.142 -2.929 0.00 0.00 +0.150 HD ATOM 7 CA PHE A 4 6.875 2.957 -1.280 0.00 0.00 +0.163 C ATOM 8 C PHE A 4 5.607 3.648 -1.838 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 4.572 3.988 -1.022 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 3.736 4.182 -1.573 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 4.364 3.698 0.400 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 3.385 4.713 1.031 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 2.004 4.752 0.417 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 1.036 3.800 0.762 0.00 0.00 +0.007 A ATOM 15 C UNK A 5 -0.236 3.838 0.185 0.00 0.00 +0.046 A ATOM 16 C UNK A 5 -0.559 4.844 -0.720 0.00 0.00 +0.121 A ATOM 17 O UNK A 5 -1.783 4.909 -1.333 0.00 0.00 -0.486 OA ATOM 18 C UNK A 5 -2.858 5.094 -0.395 0.00 0.00 +0.287 C ATOM 19 C UNK A 5 -3.672 3.864 -0.188 0.00 0.00 +0.120 A ATOM 20 N UNK A 5 -3.683 3.234 1.030 0.00 0.00 -0.131 NA ATOM 21 N UNK A 5 -4.524 2.215 0.963 0.00 0.00 -0.065 NA ATOM 22 N UNK A 5 -5.050 2.196 -0.271 0.00 0.00 -0.247 N ATOM 23 C UNK A 5 -6.126 1.292 -0.607 0.00 0.00 +0.128 C ATOM 24 C UNK A 5 -7.231 1.233 0.447 0.00 0.00 +0.135 C ATOM 25 N UNK A 5 -7.827 -0.079 0.273 0.00 0.00 -0.286 N ATOM 26 C UNK A 1 -9.109 -0.469 0.606 0.00 0.00 +0.237 C ATOM 27 O UNK A 1 -9.507 -1.618 0.382 0.00 0.00 -0.274 OA ATOM 28 C UNK A 1 -6.824 -1.039 -0.206 0.00 0.00 +0.164 C ATOM 29 C UNK A 1 -6.291 -1.800 1.022 0.00 0.00 +0.234 C ATOM 30 N PHE A 2 -6.900 -2.910 1.518 0.00 0.00 -0.302 N ATOM 31 H PHE A 2 -6.542 -3.105 2.446 0.00 0.00 +0.150 HD ATOM 32 CA PHE A 2 -7.569 -4.084 0.922 0.00 0.00 +0.163 C ATOM 33 C PHE A 2 -6.771 -5.322 1.405 0.00 0.00 +0.234 C ATOM 34 N UNK A 3 -5.596 -5.707 0.814 0.00 0.00 -0.301 N ATOM 35 H UNK A 3 -5.310 -6.571 1.260 0.00 0.00 +0.150 HD ATOM 36 C UNK A 3 -4.461 -4.796 0.561 0.00 0.00 +0.186 C ATOM 37 C UNK A 3 -3.126 -5.471 0.938 0.00 0.00 +0.069 C ATOM 38 C UNK A 3 -1.903 -4.583 0.885 0.00 0.00 -0.045 A ATOM 39 C UNK A 3 -1.889 -3.315 1.484 0.00 0.00 +0.007 A ATOM 40 C UNK A 3 -0.734 -2.531 1.452 0.00 0.00 +0.046 A ATOM 41 C UNK A 3 0.426 -3.020 0.858 0.00 0.00 +0.121 A ATOM 42 O UNK A 3 1.515 -2.200 0.858 0.00 0.00 -0.486 OA ATOM 43 C UNK A 3 2.687 -2.804 1.422 0.00 0.00 +0.287 C ATOM 44 C UNK A 3 3.802 -2.886 0.445 0.00 0.00 +0.120 A ATOM 45 N UNK A 3 4.449 -4.061 0.165 0.00 0.00 -0.131 NA ATOM 46 N UNK A 3 5.421 -3.803 -0.701 0.00 0.00 -0.065 NA ATOM 47 N UNK A 3 5.417 -2.475 -0.940 0.00 0.00 -0.247 N ATOM 48 C UNK A 3 6.439 -1.899 -1.785 0.00 0.00 +0.128 C ATOM 49 C UNK A 3 4.391 -1.877 -0.285 0.00 0.00 +0.137 A ATOM 50 C UNK A 3 0.426 -4.271 0.249 0.00 0.00 +0.046 A ATOM 51 C UNK A 3 -0.731 -5.052 0.272 0.00 0.00 +0.007 A ATOM 52 O PHE A 2 -7.100 -5.937 2.430 0.00 0.00 -0.274 OA ATOM 53 O UNK A 1 -5.371 -1.340 1.711 0.00 0.00 -0.274 OA ATOM 54 C UNK A 1 -5.712 -0.170 -0.833 0.00 0.00 +0.060 C ATOM 55 C UNK A 5 -4.528 3.197 -1.039 0.00 0.00 +0.137 A ATOM 56 C UNK A 5 0.399 5.782 -1.092 0.00 0.00 +0.046 A ATOM 57 C UNK A 5 1.675 5.744 -0.520 0.00 0.00 +0.007 A ATOM 58 O PHE A 4 5.494 3.929 -3.035 0.00 0.00 -0.274 OA ATOM 59 O UNK A 3 9.691 1.588 -2.390 0.00 0.00 -0.274 OA ATOM 60 C UNK A 3 6.449 -0.356 -1.901 0.00 0.00 +0.060 C ATOM 61 C UNK A 3 7.871 -2.255 -1.304 0.00 0.00 +0.135 C ATOM 62 O PHE A 2 8.148 0.393 0.562 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 63 ATOM 63 C UNK A 5 3.919 2.248 0.620 0.00 0.00 +0.326 C ATOM 64 O UNK A 5 3.707 1.436 -0.272 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 O UNK A 5 3.844 1.883 1.924 0.00 0.00 -0.479 OA ATOM 66 H UNK A 5 4.114 2.557 2.578 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 11 63 BRANCH 36 67 ATOM 67 C UNK A 3 -4.426 -4.329 -0.893 0.00 0.00 +0.326 C ATOM 68 O UNK A 3 -4.671 -3.199 -1.293 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 O UNK A 3 -4.162 -5.316 -1.777 0.00 0.00 -0.479 OA ATOM 70 H UNK A 3 -4.171 -4.860 -2.644 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 36 67 BRANCH 32 71 ATOM 71 CB PHE A 2 -7.879 -4.157 -0.579 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 CG PHE A 2 -8.672 -5.388 -0.968 0.00 0.00 -0.045 A ATOM 73 CD2 PHE A 2 -10.038 -5.468 -0.666 0.00 0.00 +0.004 A ATOM 74 CE2 PHE A 2 -10.774 -6.601 -1.016 0.00 0.00 +0.000 A ATOM 75 CZ PHE A 2 -10.153 -7.664 -1.669 0.00 0.00 +0.000 A ATOM 76 CE1 PHE A 2 -8.796 -7.594 -1.974 0.00 0.00 +0.000 A ATOM 77 CD1 PHE A 2 -8.057 -6.463 -1.627 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 32 71 BRANCH 26 78 ATOM 78 C UNK A 1 -10.031 0.542 1.337 0.00 0.00 +0.162 C BRANCH 78 79 ATOM 79 N UNK A 1 -11.416 0.087 1.174 0.00 0.00 -0.302 N ATOM 80 H UNK A 1 -11.570 -0.912 1.263 0.00 0.00 +0.150 HD ATOM 81 C UNK A 1 -12.475 0.737 0.609 0.00 0.00 +0.230 C ATOM 82 O UNK A 1 -13.521 0.116 0.429 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 C UNK A 1 -12.327 2.233 0.229 0.00 0.00 +0.137 C ATOM 84 C UNK A 1 -13.713 2.877 0.123 0.00 0.00 +0.034 C BRANCH 83 85 ATOM 85 N UNK A 1 -11.548 2.306 -1.030 0.00 0.00 -0.309 NA ATOM 86 H UNK A 1 -12.067 1.812 -1.759 0.00 0.00 +0.122 HD ATOM 87 C ACE A 0 -11.287 3.671 -1.468 0.00 0.00 +0.101 C ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 78 79 BRANCH 78 88 ATOM 88 C UNK A 1 -9.645 0.665 2.831 0.00 0.00 +0.012 C ATOM 89 C UNK A 1 -10.366 1.845 3.490 0.00 0.00 +0.009 C ATOM 90 C UNK A 1 -9.910 -0.615 3.633 0.00 0.00 +0.009 C ENDBRANCH 78 88 ENDBRANCH 26 78 BRANCH 1 91 ATOM 91 CA PHE A 2 9.860 -1.367 0.891 0.00 0.00 +0.162 C BRANCH 91 93 ATOM 92 C UNK A 1 11.974 -0.137 0.290 0.00 0.00 +0.230 C ATOM 93 N PHE A 2 11.143 -1.231 0.208 0.00 0.00 -0.302 N ATOM 94 H PHE A 2 11.360 -1.848 -0.574 0.00 0.00 +0.150 HD ATOM 95 O UNK A 1 11.784 0.814 1.046 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 C UNK A 1 13.174 -0.194 -0.688 0.00 0.00 +0.137 C ATOM 97 C UNK A 1 12.855 0.662 -1.909 0.00 0.00 +0.034 C BRANCH 96 99 ATOM 98 C ACE A 0 14.222 -2.317 -0.139 0.00 0.00 +0.101 C ATOM 99 N UNK A 1 13.433 -1.595 -1.133 0.00 0.00 -0.309 NA ATOM 100 H UNK A 1 13.966 -1.567 -2.003 0.00 0.00 +0.122 HD ENDBRANCH 96 99 ENDBRANCH 92 96 ENDBRANCH 91 93 BRANCH 91 101 ATOM 101 CB PHE A 2 9.874 -1.098 2.414 0.00 0.00 +0.012 C ATOM 102 CG2 PHE A 2 8.553 -1.546 3.054 0.00 0.00 +0.009 C ATOM 103 CG1 PHE A 2 11.022 -1.842 3.109 0.00 0.00 +0.009 C ENDBRANCH 91 101 ENDBRANCH 1 91 BRANCH 7 104 ATOM 104 CB PHE A 4 7.790 3.871 -0.427 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 CG PHE A 4 7.910 5.305 -0.892 0.00 0.00 -0.045 A ATOM 106 CD2 PHE A 4 8.762 5.647 -1.950 0.00 0.00 +0.004 A ATOM 107 CE2 PHE A 4 8.841 6.968 -2.397 0.00 0.00 +0.000 A ATOM 108 CZ PHE A 4 8.079 7.962 -1.786 0.00 0.00 +0.000 A ATOM 109 CE1 PHE A 4 7.244 7.639 -0.718 0.00 0.00 +0.000 A ATOM 110 CD1 PHE A 4 7.161 6.319 -0.276 0.00 0.00 +0.004 A ENDBRANCH 104 105 ENDBRANCH 7 104 TORSDOF 18