REMARK Name = BDB065153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 7 -0.219 -3.294 -3.329 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TRP A 7 0.975 -3.929 -2.595 0.00 0.00 +0.234 C ATOM 3 N ALA A 8 1.236 -5.245 -2.911 0.00 0.00 -0.303 N ATOM 4 H ALA A 8 0.473 -5.757 -3.337 0.00 0.00 +0.149 HD ATOM 5 O TRP A 7 1.661 -3.257 -1.816 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA ALA A 8 2.229 -6.047 -2.196 0.00 0.00 +0.156 C ATOM 7 CB ALA A 8 3.620 -5.422 -2.225 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C ALA A 8 1.690 -6.406 -0.787 0.00 0.00 +0.234 C ATOM 9 N GLN A 9 2.628 -6.876 0.105 0.00 0.00 -0.302 N ATOM 10 H GLN A 9 3.557 -7.145 -0.223 0.00 0.00 +0.150 HD ATOM 11 O ALA A 8 0.489 -6.370 -0.515 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 CA GLN A 9 2.289 -7.328 1.466 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C GLN A 9 3.428 -6.880 2.414 0.00 0.00 +0.234 C ATOM 14 N UNK A 10 4.259 -5.914 1.862 0.00 0.00 -0.302 N ATOM 15 H UNK A 10 3.866 -5.434 1.059 0.00 0.00 +0.150 HD ATOM 16 O GLN A 9 3.582 -7.306 3.553 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C UNK A 10 5.216 -5.133 2.633 0.00 0.00 +0.160 C BRANCH 17 18 ATOM 18 C UNK A 10 5.707 -4.016 1.668 0.00 0.00 +0.234 C ATOM 19 N LEU A 11 6.599 -3.110 2.211 0.00 0.00 -0.302 N ATOM 20 H LEU A 11 6.943 -3.362 3.139 0.00 0.00 +0.150 HD ATOM 21 O UNK A 10 5.323 -3.951 0.497 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA LEU A 11 6.460 -1.651 2.092 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C LEU A 11 5.992 -1.209 3.498 0.00 0.00 +0.234 C ATOM 24 N UNK A 12 5.935 0.151 3.731 0.00 0.00 -0.301 N ATOM 25 H UNK A 12 6.430 0.767 3.093 0.00 0.00 +0.150 HD ATOM 26 O LEU A 11 5.715 -2.034 4.371 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C UNK A 12 5.872 0.622 5.124 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 C UNK A 12 4.470 0.481 5.724 0.00 0.00 +0.236 C ATOM 29 N UNK A 12 3.447 0.538 4.795 0.00 0.00 -0.303 N ATOM 30 H UNK A 12 3.708 0.820 3.853 0.00 0.00 +0.149 HD ATOM 31 O UNK A 12 4.271 0.427 6.932 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C UNK A 12 2.055 0.596 5.201 0.00 0.00 +0.156 C ATOM 33 C UNK A 12 1.644 2.021 5.557 0.00 0.00 +0.038 C BRANCH 32 34 ATOM 34 C UNK A 12 1.155 -0.033 4.114 0.00 0.00 +0.234 C ATOM 35 N UNK A 12 1.742 -1.103 3.475 0.00 0.00 -0.303 N ATOM 36 H UNK A 12 2.673 -1.381 3.796 0.00 0.00 +0.149 HD ATOM 37 O UNK A 12 -0.011 0.304 3.925 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C UNK A 12 0.991 -2.034 2.640 0.00 0.00 +0.156 C ATOM 39 C UNK A 12 1.773 -2.359 1.375 0.00 0.00 +0.038 C BRANCH 38 40 ATOM 40 C UNK A 12 0.797 -3.304 3.477 0.00 0.00 +0.231 C ATOM 41 O UNK A 12 1.594 -4.244 3.488 0.00 0.00 -0.274 OA ATOM 42 N UNK A 12 -0.250 -3.279 4.356 0.00 0.00 -0.328 N ATOM 43 H UNK A 12 -0.264 -4.059 5.004 0.00 0.00 +0.145 HD ATOM 44 H UNK A 12 -0.514 -2.379 4.752 0.00 0.00 +0.145 HD ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 45 ATOM 45 C UNK A 12 6.301 2.093 5.225 0.00 0.00 +0.187 C BRANCH 45 46 ATOM 46 O UNK A 12 5.816 2.837 4.104 0.00 0.00 -0.393 OA ATOM 47 H UNK A 12 6.020 3.772 4.297 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 27 45 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 48 ATOM 48 CB LEU A 11 5.544 -1.113 0.975 0.00 0.00 +0.034 C BRANCH 48 49 ATOM 49 CG LEU A 11 6.262 -1.012 -0.392 0.00 0.00 -0.015 C ATOM 50 CD2 LEU A 11 7.013 0.317 -0.504 0.00 0.00 +0.007 C ATOM 51 CD1 LEU A 11 5.255 -1.143 -1.541 0.00 0.00 +0.007 C ENDBRANCH 48 49 ENDBRANCH 22 48 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 52 ATOM 52 C UNK A 10 6.370 -5.966 3.197 0.00 0.00 +0.046 C BRANCH 52 53 ATOM 53 C UNK A 10 6.344 -5.981 4.734 0.00 0.00 +0.121 C BRANCH 53 54 ATOM 54 C UNK A 10 7.696 -6.175 5.271 0.00 0.00 +0.063 C ATOM 55 N UNK A 10 8.781 -6.223 5.690 0.00 0.00 -0.197 NA ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 17 52 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 56 ATOM 56 CB GLN A 9 2.115 -8.853 1.462 0.00 0.00 +0.041 C BRANCH 56 57 ATOM 57 CG GLN A 9 1.340 -9.413 2.657 0.00 0.00 +0.098 C BRANCH 57 58 ATOM 58 CD GLN A 9 -0.137 -9.491 2.352 0.00 0.00 +0.211 C ATOM 59 OE1 GLN A 9 -0.646 -10.427 1.751 0.00 0.00 -0.276 OA ATOM 60 NE2 GLN A 9 -0.867 -8.419 2.765 0.00 0.00 -0.329 N ATOM 61 HE21 GLN A 9 -0.580 -7.876 3.571 0.00 0.00 +0.145 HD ATOM 62 HE22 GLN A 9 -1.875 -8.459 2.607 0.00 0.00 +0.145 HD ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 12 56 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 64 ATOM 63 C TYR A 6 -2.066 -2.889 -1.722 0.00 0.00 +0.234 C ATOM 64 N TRP A 7 -0.888 -2.470 -2.308 0.00 0.00 -0.302 N ATOM 65 H TRP A 7 -0.243 -1.916 -1.765 0.00 0.00 +0.150 HD ATOM 66 O TYR A 6 -2.637 -3.900 -2.119 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 CA TYR A 6 -2.507 -2.078 -0.464 0.00 0.00 +0.163 C BRANCH 67 69 ATOM 68 C GLU A 5 -2.919 0.475 -0.402 0.00 0.00 +0.234 C ATOM 69 N TYR A 6 -2.198 -0.652 -0.741 0.00 0.00 -0.302 N ATOM 70 H TYR A 6 -1.233 -0.501 -0.962 0.00 0.00 +0.150 HD ATOM 71 O GLU A 5 -4.011 0.454 0.161 0.00 0.00 -0.274 OA BRANCH 68 72 ATOM 72 CA GLU A 5 -2.277 1.821 -0.860 0.00 0.00 +0.159 C BRANCH 72 74 ATOM 73 C LEU A 4 -3.393 4.046 -0.614 0.00 0.00 +0.234 C ATOM 74 N GLU A 5 -2.857 2.895 -0.052 0.00 0.00 -0.302 N ATOM 75 H GLU A 5 -3.083 2.680 0.916 0.00 0.00 +0.150 HD ATOM 76 O LEU A 4 -3.481 4.204 -1.832 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 CA LEU A 4 -3.838 5.091 0.431 0.00 0.00 +0.159 C BRANCH 77 79 ATOM 78 C PHE A 3 -2.245 7.006 0.267 0.00 0.00 +0.234 C ATOM 79 N LEU A 4 -3.485 6.447 0.024 0.00 0.00 -0.302 N ATOM 80 H LEU A 4 -4.195 7.157 0.150 0.00 0.00 +0.150 HD ATOM 81 O PHE A 3 -2.205 8.204 0.571 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 CA PHE A 3 -0.989 6.112 0.139 0.00 0.00 +0.163 C BRANCH 82 84 ATOM 83 C THR A 2 -0.620 6.592 -2.304 0.00 0.00 +0.236 C ATOM 84 N PHE A 3 -0.737 5.712 -1.245 0.00 0.00 -0.302 N ATOM 85 H PHE A 3 -0.281 4.815 -1.354 0.00 0.00 +0.150 HD ATOM 86 O THR A 2 -0.755 7.802 -2.194 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 CA THR A 2 -0.369 5.875 -3.656 0.00 0.00 +0.187 C BRANCH 87 89 ATOM 88 C LEU A 1 -1.720 6.900 -5.608 0.00 0.00 +0.234 C ATOM 89 N THR A 2 -0.635 6.760 -4.790 0.00 0.00 -0.300 N ATOM 90 H THR A 2 0.009 7.540 -4.874 0.00 0.00 +0.150 HD ATOM 91 O LEU A 1 -1.657 7.769 -6.485 0.00 0.00 -0.274 OA BRANCH 88 92 ATOM 92 CA LEU A 1 -2.987 6.035 -5.435 0.00 0.00 +0.159 C BRANCH 92 95 ATOM 93 C UNK A 0 -4.879 3.624 -5.361 0.00 0.00 +0.109 C ATOM 94 C UNK A 0 -3.392 3.499 -5.522 0.00 0.00 +0.211 C ATOM 95 N LEU A 1 -2.605 4.608 -5.457 0.00 0.00 -0.304 N ATOM 96 H LEU A 1 -1.651 4.402 -5.716 0.00 0.00 +0.149 HD ATOM 97 O UNK A 0 -2.856 2.403 -5.680 0.00 0.00 -0.276 OA ENDBRANCH 92 95 BRANCH 92 98 ATOM 98 CB LEU A 1 -3.760 6.460 -4.174 0.00 0.00 +0.034 C BRANCH 98 99 ATOM 99 CG LEU A 1 -4.337 7.891 -4.210 0.00 0.00 -0.015 C ATOM 100 CD2 LEU A 1 -5.182 8.172 -5.457 0.00 0.00 +0.007 C ATOM 101 CD1 LEU A 1 -5.171 8.133 -2.942 0.00 0.00 +0.007 C ENDBRANCH 98 99 ENDBRANCH 92 98 ENDBRANCH 88 92 ENDBRANCH 87 89 BRANCH 87 102 ATOM 102 CB THR A 2 1.069 5.317 -3.720 0.00 0.00 +0.141 C ATOM 103 CG2 THR A 2 1.238 4.291 -4.840 0.00 0.00 +0.040 C BRANCH 102 104 ATOM 104 OG1 THR A 2 2.003 6.387 -3.910 0.00 0.00 -0.390 OA ATOM 105 HG1 THR A 2 2.245 6.435 -4.855 0.00 0.00 +0.210 HD ENDBRANCH 102 104 ENDBRANCH 87 102 ENDBRANCH 83 87 ENDBRANCH 82 84 BRANCH 82 106 ATOM 106 CB PHE A 3 0.238 6.650 0.872 0.00 0.00 +0.067 C BRANCH 106 107 ATOM 107 CG PHE A 3 0.040 6.495 2.367 0.00 0.00 -0.045 A ATOM 108 CD2 PHE A 3 0.147 5.234 2.966 0.00 0.00 +0.004 A ATOM 109 CE2 PHE A 3 -0.244 5.059 4.301 0.00 0.00 +0.000 A ATOM 110 CZ PHE A 3 -0.672 6.153 5.054 0.00 0.00 +0.000 A ATOM 111 CE1 PHE A 3 -0.733 7.414 4.474 0.00 0.00 +0.000 A ATOM 112 CD1 PHE A 3 -0.368 7.591 3.140 0.00 0.00 +0.004 A ENDBRANCH 106 107 ENDBRANCH 82 106 ENDBRANCH 78 82 ENDBRANCH 77 79 BRANCH 77 113 ATOM 113 CB LEU A 4 -5.338 4.919 0.736 0.00 0.00 +0.034 C BRANCH 113 114 ATOM 114 CG LEU A 4 -5.802 5.749 1.958 0.00 0.00 -0.015 C ATOM 115 CD2 LEU A 4 -6.398 7.107 1.554 0.00 0.00 +0.007 C ATOM 116 CD1 LEU A 4 -6.830 4.961 2.784 0.00 0.00 +0.007 C ENDBRANCH 113 114 ENDBRANCH 77 113 ENDBRANCH 73 77 ENDBRANCH 72 74 BRANCH 72 117 ATOM 117 CB GLU A 5 -0.749 1.892 -0.693 0.00 0.00 +0.043 C BRANCH 117 118 ATOM 118 CG GLU A 5 -0.016 1.527 -1.984 0.00 0.00 +0.123 C BRANCH 118 119 ATOM 119 CD GLU A 5 1.406 1.116 -1.736 0.00 0.00 +0.305 C ATOM 120 OE1 GLU A 5 1.990 1.119 -0.667 0.00 0.00 -0.251 OA BRANCH 119 121 ATOM 121 OE2 GLU A 5 1.990 0.679 -2.869 0.00 0.00 -0.481 OA ATOM 122 HE2 GLU A 5 2.851 0.304 -2.600 0.00 0.00 +0.295 HD ENDBRANCH 119 121 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 72 117 ENDBRANCH 68 72 ENDBRANCH 67 69 BRANCH 67 123 ATOM 123 CB TYR A 6 -3.943 -2.424 -0.010 0.00 0.00 +0.067 C BRANCH 123 124 ATOM 124 CG TYR A 6 -4.038 -3.819 0.587 0.00 0.00 -0.045 A ATOM 125 CD2 TYR A 6 -4.596 -4.870 -0.149 0.00 0.00 +0.007 A ATOM 126 CE2 TYR A 6 -4.567 -6.178 0.340 0.00 0.00 +0.045 A ATOM 127 CZ TYR A 6 -3.986 -6.427 1.579 0.00 0.00 +0.117 A ATOM 128 CE1 TYR A 6 -3.466 -5.387 2.342 0.00 0.00 +0.045 A ATOM 129 CD1 TYR A 6 -3.502 -4.085 1.855 0.00 0.00 +0.007 A BRANCH 127 130 ATOM 130 OH TYR A 6 -3.877 -7.704 2.064 0.00 0.00 -0.507 OA ATOM 131 HH TYR A 6 -4.037 -8.305 1.321 0.00 0.00 +0.292 HD ENDBRANCH 127 130 ENDBRANCH 123 124 ENDBRANCH 67 123 ENDBRANCH 63 67 ENDBRANCH 1 64 BRANCH 1 132 ATOM 132 CB TRP A 7 0.337 -2.450 -4.479 0.00 0.00 +0.069 C BRANCH 132 133 ATOM 133 CG TRP A 7 -0.727 -1.893 -5.369 0.00 0.00 -0.020 A ATOM 134 CD2 TRP A 7 -1.327 -2.538 -6.505 0.00 0.00 +0.003 A ATOM 135 CE2 TRP A 7 -2.251 -1.651 -7.052 0.00 0.00 +0.047 A ATOM 136 CZ2 TRP A 7 -2.998 -1.947 -8.200 0.00 0.00 +0.026 A ATOM 137 CH2 TRP A 7 -2.792 -3.193 -8.800 0.00 0.00 +0.002 A ATOM 138 CZ3 TRP A 7 -1.891 -4.114 -8.261 0.00 0.00 +0.001 A ATOM 139 NE1 TRP A 7 -2.228 -0.515 -6.281 0.00 0.00 -0.360 N ATOM 140 HE1 TRP A 7 -2.754 0.340 -6.466 0.00 0.00 +0.165 HD ATOM 141 CE3 TRP A 7 -1.146 -3.795 -7.118 0.00 0.00 +0.010 A ATOM 142 CD1 TRP A 7 -1.324 -0.655 -5.264 0.00 0.00 +0.087 A ENDBRANCH 132 133 ENDBRANCH 1 132 TORSDOF 55