REMARK Name = BDB050908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 7 0.435 -3.659 -2.283 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 7 1.452 -4.520 -1.502 0.00 0.00 +0.234 C ATOM 3 N PHE A 8 2.141 -5.428 -2.266 0.00 0.00 -0.302 N ATOM 4 H PHE A 8 1.989 -5.452 -3.273 0.00 0.00 +0.150 HD ATOM 5 O UNK A 7 1.678 -4.347 -0.309 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA PHE A 8 3.485 -5.891 -1.873 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C PHE A 8 4.382 -5.455 -3.054 0.00 0.00 +0.234 C ATOM 8 N ALA A 9 5.715 -5.224 -2.889 0.00 0.00 -0.303 N ATOM 9 H ALA A 9 6.116 -4.977 -3.792 0.00 0.00 +0.149 HD ATOM 10 O PHE A 8 3.906 -5.371 -4.190 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA ALA A 9 6.334 -4.445 -1.793 0.00 0.00 +0.156 C ATOM 12 CB ALA A 9 7.628 -5.121 -1.352 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 C ALA A 9 6.645 -3.032 -2.345 0.00 0.00 +0.234 C ATOM 14 N GLN A 10 7.161 -2.062 -1.529 0.00 0.00 -0.302 N ATOM 15 H GLN A 10 7.221 -1.181 -2.029 0.00 0.00 +0.150 HD ATOM 16 O ALA A 9 6.468 -2.753 -3.537 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA GLN A 10 6.940 -1.929 -0.092 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C GLN A 10 5.635 -1.127 0.041 0.00 0.00 +0.234 C ATOM 19 N SER A 11 4.874 -1.429 1.136 0.00 0.00 -0.301 N ATOM 20 H SER A 11 5.192 -2.077 1.855 0.00 0.00 +0.150 HD ATOM 21 O GLN A 10 5.270 -0.312 -0.808 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA SER A 11 3.480 -0.981 1.252 0.00 0.00 +0.184 C BRANCH 22 23 ATOM 23 C SER A 11 2.923 -1.524 2.578 0.00 0.00 +0.236 C ATOM 24 N GLN A 12 1.653 -1.127 2.906 0.00 0.00 -0.302 N ATOM 25 H GLN A 12 1.111 -0.578 2.235 0.00 0.00 +0.150 HD ATOM 26 O SER A 11 3.603 -2.240 3.317 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA GLN A 12 1.089 -1.353 4.231 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C GLN A 12 0.642 -2.821 4.380 0.00 0.00 +0.234 C ATOM 29 N TYR A 13 1.167 -3.631 5.337 0.00 0.00 -0.301 N ATOM 30 H TYR A 13 0.666 -4.511 5.362 0.00 0.00 +0.150 HD ATOM 31 O GLN A 12 -0.223 -3.324 3.649 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 CA TYR A 13 2.452 -3.469 6.066 0.00 0.00 +0.186 C BRANCH 32 33 ATOM 33 C TYR A 13 3.504 -4.535 5.696 0.00 0.00 +0.326 C ATOM 34 O TYR A 13 4.714 -4.394 5.859 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 OXT TYR A 13 3.006 -5.721 5.255 0.00 0.00 -0.479 OA ATOM 36 HXT TYR A 13 2.032 -5.762 5.267 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 CB TYR A 13 2.213 -3.503 7.585 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 CG TYR A 13 1.354 -2.338 8.027 0.00 0.00 -0.045 A ATOM 39 CD2 TYR A 13 -0.031 -2.486 8.185 0.00 0.00 +0.007 A ATOM 40 CE2 TYR A 13 -0.829 -1.387 8.512 0.00 0.00 +0.045 A ATOM 41 CZ TYR A 13 -0.247 -0.134 8.669 0.00 0.00 +0.117 A ATOM 42 CE1 TYR A 13 1.127 0.034 8.530 0.00 0.00 +0.045 A ATOM 43 CD1 TYR A 13 1.925 -1.067 8.206 0.00 0.00 +0.007 A BRANCH 41 44 ATOM 44 OH TYR A 13 -1.073 0.915 8.952 0.00 0.00 -0.507 OA ATOM 45 HH TYR A 13 -0.529 1.694 9.159 0.00 0.00 +0.292 HD ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 46 ATOM 46 CB GLN A 12 -0.065 -0.369 4.525 0.00 0.00 +0.041 C BRANCH 46 47 ATOM 47 CG GLN A 12 -1.360 -0.616 3.747 0.00 0.00 +0.098 C BRANCH 47 48 ATOM 48 CD GLN A 12 -2.217 0.623 3.599 0.00 0.00 +0.211 C ATOM 49 OE1 GLN A 12 -2.548 1.095 2.510 0.00 0.00 -0.276 OA ATOM 50 NE2 GLN A 12 -2.664 1.157 4.763 0.00 0.00 -0.329 N ATOM 51 HE21 GLN A 12 -2.656 0.629 5.630 0.00 0.00 +0.145 HD ATOM 52 HE22 GLN A 12 -3.396 1.857 4.689 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 27 46 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 53 ATOM 53 CB SER A 11 2.663 -1.462 0.038 0.00 0.00 +0.187 C BRANCH 53 54 ATOM 54 OG SER A 11 2.622 -0.471 -0.999 0.00 0.00 -0.393 OA ATOM 55 H SER A 11 3.562 -0.217 -1.154 0.00 0.00 +0.209 HD ENDBRANCH 53 54 ENDBRANCH 22 53 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 56 ATOM 56 CB GLN A 10 8.070 -1.164 0.592 0.00 0.00 +0.041 C BRANCH 56 57 ATOM 57 CG GLN A 10 9.402 -1.908 0.523 0.00 0.00 +0.098 C BRANCH 57 58 ATOM 58 CD GLN A 10 10.532 -0.986 0.914 0.00 0.00 +0.211 C ATOM 59 OE1 GLN A 10 11.211 -0.384 0.093 0.00 0.00 -0.276 OA ATOM 60 NE2 GLN A 10 10.736 -0.831 2.252 0.00 0.00 -0.329 N ATOM 61 HE21 GLN A 10 11.557 -0.303 2.510 0.00 0.00 +0.145 HD ATOM 62 HE22 GLN A 10 10.408 -1.511 2.923 0.00 0.00 +0.145 HD ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 17 56 ENDBRANCH 14 17 ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 63 ATOM 63 CB PHE A 8 3.479 -7.415 -1.692 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 CG PHE A 8 4.689 -7.936 -0.960 0.00 0.00 -0.045 A ATOM 65 CD2 PHE A 8 5.762 -8.497 -1.663 0.00 0.00 +0.004 A ATOM 66 CE2 PHE A 8 6.887 -8.965 -0.978 0.00 0.00 +0.000 A ATOM 67 CZ PHE A 8 6.950 -8.878 0.416 0.00 0.00 +0.000 A ATOM 68 CE1 PHE A 8 5.886 -8.318 1.116 0.00 0.00 +0.000 A ATOM 69 CD1 PHE A 8 4.761 -7.857 0.437 0.00 0.00 +0.004 A ENDBRANCH 63 64 ENDBRANCH 6 63 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 71 ATOM 70 C ARG A 6 -1.260 -1.904 -1.646 0.00 0.00 +0.234 C ATOM 71 N UNK A 7 -0.373 -2.908 -1.316 0.00 0.00 -0.302 N ATOM 72 H UNK A 7 -0.153 -3.081 -0.336 0.00 0.00 +0.150 HD ATOM 73 O ARG A 6 -1.470 -1.556 -2.806 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 CA ARG A 6 -1.883 -1.164 -0.436 0.00 0.00 +0.159 C BRANCH 74 76 ATOM 75 C GLN A 5 -0.400 0.734 0.147 0.00 0.00 +0.234 C ATOM 76 N ARG A 6 -1.499 0.243 -0.528 0.00 0.00 -0.302 N ATOM 77 H ARG A 6 -1.815 0.762 -1.340 0.00 0.00 +0.150 HD ATOM 78 O GLN A 5 0.212 0.079 0.985 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA GLN A 5 -0.001 2.168 -0.251 0.00 0.00 +0.159 C BRANCH 79 81 ATOM 80 C ALA A 4 -1.214 4.298 -0.587 0.00 0.00 +0.234 C ATOM 81 N GLN A 5 -1.113 3.063 0.012 0.00 0.00 -0.302 N ATOM 82 H GLN A 5 -1.739 2.849 0.797 0.00 0.00 +0.150 HD ATOM 83 O ALA A 4 -0.479 4.638 -1.513 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 CA ALA A 4 -2.398 5.155 -0.068 0.00 0.00 +0.156 C ATOM 85 CB ALA A 4 -2.090 6.628 -0.260 0.00 0.00 +0.038 C BRANCH 84 87 ATOM 86 C GLN A 3 -3.683 5.374 2.063 0.00 0.00 +0.234 C ATOM 87 N ALA A 4 -2.647 4.855 1.341 0.00 0.00 -0.303 N ATOM 88 H ALA A 4 -1.807 4.958 1.900 0.00 0.00 +0.149 HD ATOM 89 O GLN A 3 -3.393 5.814 3.180 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 CA GLN A 3 -5.168 5.201 1.643 0.00 0.00 +0.159 C BRANCH 90 92 ATOM 91 C LEU A 2 -5.776 6.036 -0.614 0.00 0.00 +0.234 C ATOM 92 N GLN A 3 -5.495 4.983 0.228 0.00 0.00 -0.302 N ATOM 93 H GLN A 3 -5.386 4.059 -0.157 0.00 0.00 +0.150 HD ATOM 94 O LEU A 2 -5.492 7.193 -0.307 0.00 0.00 -0.274 OA BRANCH 91 95 ATOM 95 CA LEU A 2 -6.388 5.695 -1.999 0.00 0.00 +0.159 C BRANCH 95 96 ATOM 96 N LEU A 2 -5.463 6.099 -3.051 0.00 0.00 -0.303 N ATOM 97 H LEU A 2 -5.390 7.094 -3.249 0.00 0.00 +0.149 HD ATOM 98 C ARG A 1 -4.322 5.405 -3.387 0.00 0.00 +0.230 C ATOM 99 O ARG A 1 -4.044 4.293 -2.943 0.00 0.00 -0.274 OA BRANCH 98 100 ATOM 100 CA ARG A 1 -3.437 6.156 -4.418 0.00 0.00 +0.138 C BRANCH 100 101 ATOM 101 N ARG A 1 -3.566 7.614 -4.200 0.00 0.00 -0.320 NA ATOM 102 H1 ARG A 1 -3.095 7.869 -3.332 0.00 0.00 +0.119 HD ATOM 103 H2 ARG A 1 -3.059 8.111 -4.933 0.00 0.00 +0.119 HD ENDBRANCH 100 101 BRANCH 100 104 ATOM 104 CB ARG A 1 -1.990 5.665 -4.292 0.00 0.00 +0.029 C BRANCH 104 105 ATOM 105 CG ARG A 1 -1.002 6.314 -5.257 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 CD ARG A 1 0.320 5.555 -5.319 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 NE ARG A 1 0.992 5.487 -4.038 0.00 0.00 -0.356 N ATOM 108 HE ARG A 1 0.406 5.240 -3.237 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 CZ ARG A 1 2.244 4.969 -3.933 0.00 0.00 +0.188 C ATOM 110 NH1 ARG A 1 2.893 4.410 -4.881 0.00 0.00 -0.269 NA ATOM 111 HH1 ARG A 1 3.809 4.130 -4.517 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 NH2 ARG A 1 2.727 5.111 -2.685 0.00 0.00 -0.370 N ATOM 113 HH21 ARG A 1 3.739 5.152 -2.621 0.00 0.00 +0.159 HD ATOM 114 HH22 ARG A 1 2.310 5.909 -2.210 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 100 104 ENDBRANCH 98 100 ENDBRANCH 95 96 BRANCH 95 115 ATOM 115 CB LEU A 2 -6.979 4.288 -2.160 0.00 0.00 +0.034 C BRANCH 115 117 ATOM 116 CD1 LEU A 2 -8.866 4.959 -3.753 0.00 0.00 +0.007 C ATOM 117 CG LEU A 2 -7.666 4.037 -3.524 0.00 0.00 -0.015 C ATOM 118 CD2 LEU A 2 -8.114 2.577 -3.611 0.00 0.00 +0.007 C ENDBRANCH 115 117 ENDBRANCH 95 115 ENDBRANCH 91 95 ENDBRANCH 90 92 BRANCH 90 119 ATOM 119 CB GLN A 3 -5.750 4.037 2.463 0.00 0.00 +0.041 C BRANCH 119 120 ATOM 120 CG GLN A 3 -6.195 4.474 3.861 0.00 0.00 +0.098 C BRANCH 120 121 ATOM 121 CD GLN A 3 -6.613 3.303 4.716 0.00 0.00 +0.211 C ATOM 122 OE1 GLN A 3 -6.360 2.129 4.465 0.00 0.00 -0.276 OA ATOM 123 NE2 GLN A 3 -7.275 3.653 5.852 0.00 0.00 -0.329 N ATOM 124 HE21 GLN A 3 -7.398 4.613 6.146 0.00 0.00 +0.145 HD ATOM 125 HE22 GLN A 3 -7.580 2.909 6.465 0.00 0.00 +0.145 HD ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 90 119 ENDBRANCH 86 90 ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 79 81 BRANCH 79 126 ATOM 126 CB GLN A 5 1.294 2.627 0.425 0.00 0.00 +0.041 C BRANCH 126 127 ATOM 127 CG GLN A 5 1.157 2.911 1.926 0.00 0.00 +0.098 C BRANCH 127 128 ATOM 128 CD GLN A 5 2.518 2.902 2.578 0.00 0.00 +0.211 C ATOM 129 OE1 GLN A 5 2.959 1.935 3.183 0.00 0.00 -0.276 OA ATOM 130 NE2 GLN A 5 3.262 4.028 2.406 0.00 0.00 -0.329 N ATOM 131 HE21 GLN A 5 4.196 4.038 2.787 0.00 0.00 +0.145 HD ATOM 132 HE22 GLN A 5 2.974 4.810 1.838 0.00 0.00 +0.145 HD ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 79 126 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 133 ATOM 133 CB ARG A 6 -3.402 -1.357 -0.368 0.00 0.00 +0.033 C BRANCH 133 134 ATOM 134 CG ARG A 6 -4.219 -0.614 -1.438 0.00 0.00 +0.023 C BRANCH 134 135 ATOM 135 CD ARG A 6 -5.713 -0.927 -1.337 0.00 0.00 +0.115 C BRANCH 135 136 ATOM 136 NE ARG A 6 -5.972 -2.319 -1.683 0.00 0.00 -0.356 N ATOM 137 HE ARG A 6 -5.462 -2.631 -2.502 0.00 0.00 +0.162 HD BRANCH 136 138 ATOM 138 CZ ARG A 6 -7.242 -2.794 -1.672 0.00 0.00 +0.188 C ATOM 139 NH1 ARG A 6 -8.262 -2.136 -1.270 0.00 0.00 -0.269 NA ATOM 140 HH1 ARG A 6 -9.100 -2.703 -1.364 0.00 0.00 +0.190 HD BRANCH 138 141 ATOM 141 NH2 ARG A 6 -7.294 -4.052 -2.137 0.00 0.00 -0.370 N ATOM 142 HH21 ARG A 6 -6.516 -4.618 -1.815 0.00 0.00 +0.159 HD ATOM 143 HH22 ARG A 6 -8.175 -4.531 -1.968 0.00 0.00 +0.159 HD ENDBRANCH 138 141 ENDBRANCH 136 138 ENDBRANCH 135 136 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 74 133 ENDBRANCH 70 74 ENDBRANCH 1 71 BRANCH 1 144 ATOM 144 C UNK A 7 1.205 -2.730 -3.245 0.00 0.00 +0.032 C BRANCH 144 145 ATOM 145 C UNK A 7 0.688 -2.836 -4.680 0.00 0.00 +0.000 C BRANCH 145 146 ATOM 146 C UNK A 7 1.133 -1.657 -5.548 0.00 0.00 -0.018 C BRANCH 146 147 ATOM 147 C UNK A 7 0.319 -0.400 -5.228 0.00 0.00 -0.076 C BRANCH 147 148 ATOM 148 N UNK A 7 0.683 0.812 -6.105 0.00 0.00 +0.374 N ATOM 149 C UNK A 7 -0.372 1.880 -5.855 0.00 0.00 -0.093 C ATOM 150 C UNK A 7 0.688 0.485 -7.587 0.00 0.00 -0.093 C ATOM 151 C UNK A 7 2.046 1.390 -5.707 0.00 0.00 -0.093 C ENDBRANCH 147 148 ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 1 144 TORSDOF 65