REMARK Name = BDB053029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 4 0.047 6.035 -0.986 0.00 0.00 -0.209 N ATOM 2 C UNK A 4 1.113 5.038 -0.671 0.00 0.00 +0.135 C ATOM 3 C UNK A 1 2.518 5.612 -1.017 0.00 0.00 +0.239 C ATOM 4 N UNK A 1 3.671 5.302 -0.369 0.00 0.00 -0.313 N ATOM 5 H UNK A 1 4.448 5.753 -0.837 0.00 0.00 +0.149 HD ATOM 6 C UNK A 1 3.988 4.651 0.884 0.00 0.00 +0.104 C ATOM 7 C UNK A 1 4.293 3.160 0.726 0.00 0.00 +0.019 C ATOM 8 C UNK A 1 4.879 2.610 2.026 0.00 0.00 +0.004 C ATOM 9 C UNK A 1 4.980 1.083 2.121 0.00 0.00 +0.032 C ATOM 10 C UNK A 1 5.834 0.350 1.073 0.00 0.00 +0.159 C ATOM 11 C UNK A 1 5.014 -0.008 -0.182 0.00 0.00 +0.234 C ATOM 12 N UNK A 1 4.013 -0.940 -0.063 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 3.413 -0.775 -0.868 0.00 0.00 +0.150 HD ATOM 14 C UNK A 1 4.289 -2.401 -0.055 0.00 0.00 +0.165 C ATOM 15 C UNK A 1 2.877 -3.020 -0.083 0.00 0.00 +0.234 C ATOM 16 N TYR A 2 2.189 -3.006 1.117 0.00 0.00 -0.302 N ATOM 17 H TYR A 2 2.481 -2.288 1.774 0.00 0.00 +0.150 HD ATOM 18 CA TYR A 2 0.738 -3.265 1.132 0.00 0.00 +0.163 C ATOM 19 C TYR A 2 0.086 -1.875 1.267 0.00 0.00 +0.234 C ATOM 20 N TRP A 3 -1.020 -1.541 0.545 0.00 0.00 -0.302 N ATOM 21 H TRP A 3 -1.315 -0.583 0.689 0.00 0.00 +0.150 HD ATOM 22 CA TRP A 3 -1.636 -2.274 -0.574 0.00 0.00 +0.163 C ATOM 23 C TRP A 3 -2.213 -1.274 -1.592 0.00 0.00 +0.234 C ATOM 24 N UNK A 4 -3.111 -0.307 -1.258 0.00 0.00 -0.302 N ATOM 25 H UNK A 4 -3.502 0.033 -2.131 0.00 0.00 +0.150 HD ATOM 26 C UNK A 4 -4.021 -0.180 -0.118 0.00 0.00 +0.159 C ATOM 27 C UNK A 4 -4.212 1.293 0.287 0.00 0.00 +0.032 C ATOM 28 C UNK A 4 -4.980 2.215 -0.677 0.00 0.00 +0.004 C ATOM 29 C UNK A 4 -4.337 2.543 -2.030 0.00 0.00 +0.019 C ATOM 30 C UNK A 4 -2.918 3.100 -1.936 0.00 0.00 +0.104 C ATOM 31 N UNK A 4 -2.283 3.165 -3.239 0.00 0.00 -0.310 N ATOM 32 H UNK A 4 -2.582 2.525 -3.965 0.00 0.00 +0.149 HD ATOM 33 C UNK A 4 -1.020 3.663 -3.466 0.00 0.00 +0.260 C ATOM 34 C UNK A 4 -0.364 4.462 -2.374 0.00 0.00 +0.123 C ATOM 35 O UNK A 4 -0.389 3.428 -4.485 0.00 0.00 -0.269 OA ATOM 36 O TRP A 3 -1.853 -1.299 -2.773 0.00 0.00 -0.274 OA ATOM 37 O TYR A 2 0.533 -1.045 2.065 0.00 0.00 -0.274 OA ATOM 38 O UNK A 1 2.362 -3.365 -1.147 0.00 0.00 -0.274 OA ATOM 39 O UNK A 1 5.152 0.585 -1.253 0.00 0.00 -0.274 OA ATOM 40 O UNK A 1 2.684 6.327 -2.017 0.00 0.00 -0.273 OA ATOM 41 C UNK A 4 0.843 4.492 0.732 0.00 0.00 +0.044 C ATOM 42 C UNK A 4 0.853 3.922 -1.709 0.00 0.00 +0.099 C ATOM 43 N UNK A 4 -0.811 5.603 -1.963 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 47 ATOM 44 C UNK A 4 -0.488 9.939 0.603 0.00 0.00 +0.120 A ATOM 45 C UNK A 4 0.563 9.140 1.042 0.00 0.00 +0.047 A ATOM 46 C UNK A 4 0.756 7.853 0.516 0.00 0.00 +0.028 A ATOM 47 C UNK A 4 -0.107 7.312 -0.448 0.00 0.00 +0.053 A ATOM 48 C UNK A 4 -1.170 8.139 -0.858 0.00 0.00 +0.028 A ATOM 49 C UNK A 4 -1.367 9.429 -0.342 0.00 0.00 +0.047 A BRANCH 44 51 ATOM 50 C UNK A 4 -1.159 12.183 0.373 0.00 0.00 +0.277 C ATOM 51 O UNK A 4 -0.585 11.169 1.190 0.00 0.00 -0.495 OA ENDBRANCH 44 51 ENDBRANCH 1 47 BRANCH 10 52 ATOM 52 N UNK A 1 7.042 1.050 0.656 0.00 0.00 -0.302 N ATOM 53 H UNK A 1 7.232 0.980 -0.343 0.00 0.00 +0.150 HD ATOM 54 C UNK A 1 8.133 1.138 1.490 0.00 0.00 +0.234 C ATOM 55 O UNK A 1 8.074 0.790 2.671 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 C UNK A 1 9.476 1.545 0.843 0.00 0.00 +0.163 C BRANCH 56 57 ATOM 57 N UNK A 1 10.332 0.360 0.838 0.00 0.00 -0.302 N ATOM 58 H UNK A 1 10.849 0.171 1.699 0.00 0.00 +0.150 HD ATOM 59 C UNK A 1 10.053 -0.749 0.064 0.00 0.00 +0.236 C ATOM 60 O UNK A 1 9.122 -0.793 -0.739 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C UNK A 1 10.996 -1.939 0.313 0.00 0.00 +0.187 C BRANCH 61 62 ATOM 62 N UNK A 1 12.352 -1.501 -0.024 0.00 0.00 -0.300 N ATOM 63 H UNK A 1 12.654 -0.619 0.373 0.00 0.00 +0.150 HD ATOM 64 C UNK A 1 13.293 -2.377 -0.510 0.00 0.00 +0.234 C ATOM 65 O UNK A 1 13.026 -3.541 -0.811 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C UNK A 1 14.697 -1.767 -0.719 0.00 0.00 +0.159 C BRANCH 66 67 ATOM 67 N UNK A 1 15.633 -2.885 -0.732 0.00 0.00 -0.304 N ATOM 68 H UNK A 1 15.407 -3.620 -1.393 0.00 0.00 +0.149 HD ATOM 69 C UNK A 0 16.239 -3.297 0.433 0.00 0.00 +0.211 C ATOM 70 O UNK A 0 16.198 -2.666 1.487 0.00 0.00 -0.276 OA ATOM 71 C UNK A 0 16.990 -4.596 0.314 0.00 0.00 +0.109 C ENDBRANCH 66 67 BRANCH 66 72 ATOM 72 C UNK A 1 14.705 -0.984 -2.038 0.00 0.00 +0.034 C BRANCH 72 73 ATOM 73 C UNK A 1 15.988 -0.193 -2.377 0.00 0.00 -0.015 C ATOM 74 C UNK A 1 17.176 -1.091 -2.719 0.00 0.00 +0.007 C ATOM 75 C UNK A 1 16.370 0.806 -1.286 0.00 0.00 +0.007 C ENDBRANCH 72 73 ENDBRANCH 66 72 ENDBRANCH 64 66 ENDBRANCH 61 62 BRANCH 61 76 ATOM 76 C UNK A 1 10.874 -2.401 1.784 0.00 0.00 +0.141 C ATOM 77 C UNK A 1 11.566 -3.733 2.055 0.00 0.00 +0.040 C BRANCH 76 78 ATOM 78 O UNK A 1 11.436 -1.398 2.652 0.00 0.00 -0.390 OA ATOM 79 H UNK A 1 11.501 -1.783 3.547 0.00 0.00 +0.210 HD ENDBRANCH 76 78 ENDBRANCH 61 76 ENDBRANCH 59 61 ENDBRANCH 56 57 BRANCH 56 80 ATOM 80 C UNK A 1 9.392 2.287 -0.501 0.00 0.00 +0.067 C BRANCH 80 81 ATOM 81 C UNK A 1 10.729 2.827 -0.960 0.00 0.00 -0.045 A ATOM 82 C UNK A 1 11.286 3.965 -0.363 0.00 0.00 +0.004 A ATOM 83 C UNK A 1 12.521 4.459 -0.793 0.00 0.00 +0.000 A ATOM 84 C UNK A 1 13.211 3.818 -1.821 0.00 0.00 +0.000 A ATOM 85 C UNK A 1 12.663 2.688 -2.424 0.00 0.00 +0.000 A ATOM 86 C UNK A 1 11.433 2.186 -1.990 0.00 0.00 +0.004 A ENDBRANCH 80 81 ENDBRANCH 56 80 ENDBRANCH 54 56 ENDBRANCH 10 52 BRANCH 26 87 ATOM 87 C UNK A 4 -5.363 -0.882 -0.445 0.00 0.00 +0.234 C ATOM 88 N GLN A 5 -6.191 -1.080 0.644 0.00 0.00 -0.302 N ATOM 89 H GLN A 5 -6.132 -0.364 1.366 0.00 0.00 +0.150 HD ATOM 90 O UNK A 4 -5.652 -1.250 -1.583 0.00 0.00 -0.274 OA BRANCH 88 91 ATOM 91 CA GLN A 5 -7.532 -1.619 0.430 0.00 0.00 +0.159 C BRANCH 91 92 ATOM 92 C GLN A 5 -8.502 -0.501 -0.039 0.00 0.00 +0.234 C ATOM 93 N LEU A 6 -9.701 -0.966 -0.538 0.00 0.00 -0.302 N ATOM 94 H LEU A 6 -9.966 -1.917 -0.317 0.00 0.00 +0.150 HD ATOM 95 O GLN A 5 -8.241 0.696 0.049 0.00 0.00 -0.274 OA BRANCH 93 96 ATOM 96 CA LEU A 6 -10.771 -0.051 -0.902 0.00 0.00 +0.159 C BRANCH 96 97 ATOM 97 C LEU A 6 -11.599 0.375 0.340 0.00 0.00 +0.234 C ATOM 98 N THR A 7 -12.409 1.460 0.112 0.00 0.00 -0.300 N ATOM 99 H THR A 7 -12.506 1.823 -0.832 0.00 0.00 +0.150 HD ATOM 100 O LEU A 6 -11.524 -0.193 1.432 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 CA THR A 7 -13.481 1.889 1.012 0.00 0.00 +0.187 C BRANCH 101 102 ATOM 102 C THR A 7 -14.805 1.267 0.506 0.00 0.00 +0.237 C ATOM 103 N UNK A 8 -15.890 1.417 1.354 0.00 0.00 -0.300 N ATOM 104 H UNK A 8 -15.811 2.118 2.083 0.00 0.00 +0.150 HD ATOM 105 O THR A 7 -14.895 0.665 -0.565 0.00 0.00 -0.274 OA BRANCH 103 106 ATOM 106 C UNK A 8 -17.248 1.246 0.828 0.00 0.00 +0.184 C BRANCH 106 107 ATOM 107 C UNK A 8 -17.841 2.653 0.619 0.00 0.00 +0.233 C ATOM 108 O UNK A 8 -17.252 3.689 0.931 0.00 0.00 -0.274 OA ATOM 109 N UNK A 8 -19.081 2.697 0.050 0.00 0.00 -0.328 N ATOM 110 H UNK A 8 -19.689 1.883 0.085 0.00 0.00 +0.145 HD ATOM 111 H UNK A 8 -19.516 3.606 -0.060 0.00 0.00 +0.145 HD ENDBRANCH 106 107 BRANCH 106 112 ATOM 112 C UNK A 8 -18.131 0.439 1.780 0.00 0.00 +0.187 C BRANCH 112 113 ATOM 113 O UNK A 8 -19.271 -0.081 1.090 0.00 0.00 -0.393 OA ATOM 114 H UNK A 8 -18.975 -0.882 0.619 0.00 0.00 +0.209 HD ENDBRANCH 112 113 ENDBRANCH 106 112 ENDBRANCH 103 106 ENDBRANCH 101 102 BRANCH 101 115 ATOM 115 CB THR A 7 -13.589 3.431 1.010 0.00 0.00 +0.141 C ATOM 116 CG2 THR A 7 -12.473 4.079 1.823 0.00 0.00 +0.040 C BRANCH 115 117 ATOM 117 OG1 THR A 7 -13.509 3.919 -0.337 0.00 0.00 -0.390 OA ATOM 118 HG1 THR A 7 -13.805 4.849 -0.324 0.00 0.00 +0.210 HD ENDBRANCH 115 117 ENDBRANCH 101 115 ENDBRANCH 98 101 ENDBRANCH 96 97 BRANCH 96 119 ATOM 119 CB LEU A 6 -11.641 -0.614 -2.046 0.00 0.00 +0.034 C BRANCH 119 120 ATOM 120 CG LEU A 6 -12.090 -2.090 -1.950 0.00 0.00 -0.015 C ATOM 121 CD2 LEU A 6 -12.877 -2.466 -3.210 0.00 0.00 +0.007 C ATOM 122 CD1 LEU A 6 -12.929 -2.402 -0.712 0.00 0.00 +0.007 C ENDBRANCH 119 120 ENDBRANCH 96 119 ENDBRANCH 93 96 ENDBRANCH 91 92 BRANCH 91 123 ATOM 123 CB GLN A 5 -8.083 -2.366 1.664 0.00 0.00 +0.041 C BRANCH 123 124 ATOM 124 CG GLN A 5 -7.753 -1.777 3.033 0.00 0.00 +0.098 C BRANCH 124 125 ATOM 125 CD GLN A 5 -7.938 -0.284 3.110 0.00 0.00 +0.211 C ATOM 126 OE1 GLN A 5 -6.986 0.487 3.025 0.00 0.00 -0.276 OA ATOM 127 NE2 GLN A 5 -9.215 0.162 3.228 0.00 0.00 -0.329 N ATOM 128 HE21 GLN A 5 -10.008 -0.370 2.870 0.00 0.00 +0.145 HD ATOM 129 HE22 GLN A 5 -9.326 1.164 3.120 0.00 0.00 +0.145 HD ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 91 123 ENDBRANCH 88 91 ENDBRANCH 26 87 BRANCH 22 130 ATOM 130 CB TRP A 3 -2.648 -3.315 -0.084 0.00 0.00 +0.069 C BRANCH 130 131 ATOM 131 CG TRP A 3 -3.297 -4.161 -1.139 0.00 0.00 -0.020 A ATOM 132 CD2 TRP A 3 -4.521 -4.894 -0.985 0.00 0.00 +0.003 A ATOM 133 CE2 TRP A 3 -4.790 -5.528 -2.197 0.00 0.00 +0.047 A ATOM 134 CZ2 TRP A 3 -5.921 -6.325 -2.405 0.00 0.00 +0.026 A ATOM 135 CH2 TRP A 3 -6.802 -6.492 -1.333 0.00 0.00 +0.002 A ATOM 136 CZ3 TRP A 3 -6.559 -5.883 -0.106 0.00 0.00 +0.001 A ATOM 137 NE1 TRP A 3 -3.771 -5.198 -3.060 0.00 0.00 -0.360 N ATOM 138 HE1 TRP A 3 -3.705 -5.506 -4.021 0.00 0.00 +0.165 HD ATOM 139 CE3 TRP A 3 -5.427 -5.079 0.081 0.00 0.00 +0.010 A ATOM 140 CD1 TRP A 3 -2.851 -4.410 -2.422 0.00 0.00 +0.087 A ENDBRANCH 130 131 ENDBRANCH 22 130 BRANCH 14 141 ATOM 141 C UNK A 1 5.179 -2.926 1.078 0.00 0.00 +0.086 C BRANCH 141 142 ATOM 142 C UNK A 1 5.369 -4.411 1.142 0.00 0.00 +0.038 A ATOM 143 N UNK A 1 6.078 -5.006 2.164 0.00 0.00 -0.348 N ATOM 144 H UNK A 1 6.548 -4.534 2.926 0.00 0.00 +0.166 HD ATOM 145 C UNK A 1 6.072 -6.353 1.951 0.00 0.00 +0.196 A ATOM 146 N UNK A 1 5.412 -6.662 0.862 0.00 0.00 -0.244 NA ATOM 147 C UNK A 1 4.978 -5.466 0.346 0.00 0.00 +0.133 A ENDBRANCH 141 142 ENDBRANCH 14 141 BRANCH 18 148 ATOM 148 CB TYR A 2 0.326 -4.133 2.334 0.00 0.00 +0.067 C BRANCH 148 149 ATOM 149 CG TYR A 2 0.532 -5.606 2.055 0.00 0.00 -0.045 A ATOM 150 CD2 TYR A 2 1.818 -6.165 2.115 0.00 0.00 +0.007 A ATOM 151 CE2 TYR A 2 2.032 -7.498 1.762 0.00 0.00 +0.045 A ATOM 152 CZ TYR A 2 0.957 -8.283 1.362 0.00 0.00 +0.117 A ATOM 153 CE1 TYR A 2 -0.329 -7.758 1.327 0.00 0.00 +0.045 A ATOM 154 CD1 TYR A 2 -0.542 -6.423 1.673 0.00 0.00 +0.007 A BRANCH 152 155 ATOM 155 OH TYR A 2 1.132 -9.582 0.986 0.00 0.00 -0.507 OA ATOM 156 HH TYR A 2 2.079 -9.718 0.830 0.00 0.00 +0.292 HD ENDBRANCH 152 155 ENDBRANCH 148 149 ENDBRANCH 18 148 TORSDOF 40