REMARK Name = BDB058265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 5 -4.532 -2.130 -1.237 0.00 0.00 +0.234 C ATOM 2 N UNK A 5 -3.486 -1.801 -2.083 0.00 0.00 -0.302 N ATOM 3 H UNK A 5 -3.454 -0.832 -2.390 0.00 0.00 +0.150 HD ATOM 4 O UNK A 5 -4.532 -3.152 -0.555 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C UNK A 5 -2.221 -2.528 -1.940 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C UNK A 5 -1.547 -2.049 -0.628 0.00 0.00 +0.234 C ATOM 7 N UNK A 5 -0.483 -2.798 -0.186 0.00 0.00 -0.302 N ATOM 8 H UNK A 5 -0.076 -3.500 -0.794 0.00 0.00 +0.150 HD ATOM 9 O UNK A 5 -1.946 -1.073 0.015 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C UNK A 5 -0.047 -2.772 1.203 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C UNK A 5 1.437 -2.444 1.417 0.00 0.00 +0.234 C ATOM 12 N UNK A 5 2.018 -1.621 0.469 0.00 0.00 -0.302 N ATOM 13 H UNK A 5 1.382 -1.146 -0.177 0.00 0.00 +0.150 HD ATOM 14 O UNK A 5 2.025 -2.777 2.446 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C UNK A 5 3.267 -0.933 0.797 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C UNK A 5 2.868 0.359 1.552 0.00 0.00 +0.234 C ATOM 17 N UNK A 5 3.633 0.844 2.574 0.00 0.00 -0.302 N ATOM 18 H UNK A 5 3.227 1.685 2.975 0.00 0.00 +0.150 HD ATOM 19 O UNK A 5 1.865 1.015 1.250 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C UNK A 5 4.692 0.183 3.330 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C UNK A 5 4.368 -0.560 4.670 0.00 0.00 +0.237 C ATOM 22 N UNK A 5 3.101 -1.032 4.927 0.00 0.00 -0.288 N ATOM 23 C UNK A 5 2.845 -1.994 6.024 0.00 0.00 +0.162 C ATOM 24 C UNK A 5 1.315 -2.050 6.106 0.00 0.00 +0.033 C ATOM 25 C UNK A 5 0.908 -0.633 5.740 0.00 0.00 +0.021 C ATOM 26 C UNK A 5 1.887 -0.274 4.636 0.00 0.00 +0.109 C ATOM 27 O UNK A 5 5.297 -0.886 5.420 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 28 C UNK A 5 3.421 -3.428 5.851 0.00 0.00 +0.234 C ATOM 29 N UNK A 5 4.785 -3.492 5.681 0.00 0.00 -0.302 N ATOM 30 H UNK A 5 5.254 -2.606 5.481 0.00 0.00 +0.150 HD ATOM 31 O UNK A 5 2.739 -4.443 6.004 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C UNK A 5 5.503 -4.699 5.265 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C UNK A 5 5.112 -5.000 3.788 0.00 0.00 +0.234 C ATOM 34 N UNK A 5 5.263 -6.291 3.354 0.00 0.00 -0.302 N ATOM 35 H UNK A 5 5.489 -7.032 4.012 0.00 0.00 +0.150 HD ATOM 36 O UNK A 5 4.757 -4.110 3.010 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C UNK A 5 4.706 -6.759 2.081 0.00 0.00 +0.167 C BRANCH 37 38 ATOM 38 C UNK A 5 4.431 -8.261 2.260 0.00 0.00 +0.231 C ATOM 39 O UNK A 5 4.917 -8.931 3.172 0.00 0.00 -0.274 OA ATOM 40 N UNK A 5 3.640 -8.844 1.313 0.00 0.00 -0.328 N ATOM 41 H UNK A 5 2.934 -8.295 0.837 0.00 0.00 +0.145 HD ATOM 42 H UNK A 5 3.414 -9.821 1.482 0.00 0.00 +0.145 HD ENDBRANCH 37 38 BRANCH 37 43 ATOM 43 C UNK A 5 5.657 -6.524 0.912 0.00 0.00 +0.127 C BRANCH 43 44 ATOM 44 C UNK A 5 5.356 -5.355 -0.002 0.00 0.00 +0.213 C ATOM 45 O UNK A 5 6.004 -5.189 -1.041 0.00 0.00 -0.276 OA ATOM 46 N UNK A 5 4.354 -4.499 0.326 0.00 0.00 -0.329 N ATOM 47 H UNK A 5 4.271 -4.242 1.316 0.00 0.00 +0.145 HD ATOM 48 H UNK A 5 4.273 -3.701 -0.298 0.00 0.00 +0.145 HD ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C UNK A 5 5.350 -5.876 6.244 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C UNK A 5 5.597 -5.521 7.715 0.00 0.00 +0.123 C BRANCH 50 51 ATOM 51 C UNK A 5 6.998 -5.029 7.977 0.00 0.00 +0.305 C ATOM 52 O UNK A 5 7.913 -5.032 7.171 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 O UNK A 5 7.159 -4.579 9.248 0.00 0.00 -0.481 OA ATOM 54 H UNK A 5 6.352 -4.673 9.789 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 29 32 ENDBRANCH 23 28 ENDBRANCH 20 21 BRANCH 20 55 ATOM 55 C UNK A 5 5.874 1.155 3.545 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C UNK A 5 5.544 2.334 4.490 0.00 0.00 -0.015 C ATOM 57 C UNK A 5 5.368 3.639 3.710 0.00 0.00 +0.007 C ATOM 58 C UNK A 5 6.644 2.505 5.540 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 20 55 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 59 ATOM 59 C UNK A 5 4.038 -0.605 -0.488 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C UNK A 5 5.501 -0.164 -0.285 0.00 0.00 -0.015 C ATOM 61 C UNK A 5 6.053 0.437 -1.580 0.00 0.00 +0.007 C ATOM 62 C UNK A 5 6.404 -1.320 0.150 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 15 59 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 63 ATOM 63 C UNK A 5 -0.450 -4.072 1.927 0.00 0.00 +0.032 C BRANCH 63 64 ATOM 64 C UNK A 5 0.253 -5.320 1.374 0.00 0.00 +0.003 C BRANCH 64 65 ATOM 65 C UNK A 5 -0.049 -6.586 2.183 0.00 0.00 +0.015 C BRANCH 65 66 ATOM 66 C UNK A 5 0.375 -6.550 3.652 0.00 0.00 +0.077 C BRANCH 66 67 ATOM 67 N UNK A 5 1.795 -6.258 3.806 0.00 0.00 -0.330 NA ATOM 68 H UNK A 5 2.014 -6.213 4.811 0.00 0.00 +0.118 HD ATOM 69 H UNK A 5 1.980 -5.295 3.507 0.00 0.00 +0.118 HD ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 10 63 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 70 ATOM 70 C UNK A 5 -1.339 -2.356 -3.183 0.00 0.00 +0.069 C BRANCH 70 71 ATOM 71 C UNK A 5 -0.212 -3.350 -3.268 0.00 0.00 -0.020 A ATOM 72 C UNK A 5 1.179 -3.062 -3.451 0.00 0.00 +0.003 A ATOM 73 C UNK A 5 1.870 -4.268 -3.373 0.00 0.00 +0.047 A ATOM 74 C UNK A 5 3.263 -4.359 -3.463 0.00 0.00 +0.026 A ATOM 75 C UNK A 5 3.976 -3.175 -3.661 0.00 0.00 +0.002 A ATOM 76 C UNK A 5 3.315 -1.951 -3.756 0.00 0.00 +0.001 A ATOM 77 N UNK A 5 0.936 -5.266 -3.234 0.00 0.00 -0.360 N ATOM 78 H UNK A 5 1.155 -6.249 -3.174 0.00 0.00 +0.165 HD ATOM 79 C UNK A 5 1.923 -1.877 -3.643 0.00 0.00 +0.010 A ATOM 80 C UNK A 5 -0.320 -4.724 -3.158 0.00 0.00 +0.087 A ENDBRANCH 70 71 ENDBRANCH 5 70 ENDBRANCH 2 5 BRANCH 1 81 ATOM 81 C UNK A 5 -5.728 -1.151 -1.244 0.00 0.00 +0.159 C BRANCH 81 83 ATOM 82 C UNK A 5 -4.989 1.301 -1.323 0.00 0.00 +0.234 C ATOM 83 N UNK A 5 -5.379 0.121 -1.884 0.00 0.00 -0.302 N ATOM 84 H UNK A 5 -5.474 0.201 -2.895 0.00 0.00 +0.150 HD ATOM 85 O UNK A 5 -4.844 2.265 -2.083 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C UNK A 5 -4.754 1.412 0.202 0.00 0.00 +0.169 C BRANCH 86 88 ATOM 87 C UNK A 5 -4.105 3.818 0.289 0.00 0.00 +0.236 C ATOM 88 N UNK A 5 -3.769 2.487 0.430 0.00 0.00 -0.302 N ATOM 89 H UNK A 5 -2.801 2.240 0.211 0.00 0.00 +0.150 HD ATOM 90 O UNK A 5 -5.268 4.215 0.260 0.00 0.00 -0.274 OA BRANCH 87 91 ATOM 91 C UNK A 5 -2.927 4.798 0.271 0.00 0.00 +0.184 C BRANCH 91 93 ATOM 92 C PHE A 4 -2.625 7.038 -0.912 0.00 0.00 +0.234 C ATOM 93 N UNK A 5 -3.353 5.953 -0.524 0.00 0.00 -0.301 N ATOM 94 H UNK A 5 -4.352 6.154 -0.466 0.00 0.00 +0.150 HD ATOM 95 O PHE A 4 -3.234 8.092 -1.101 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 CA PHE A 4 -1.101 6.903 -1.142 0.00 0.00 +0.163 C BRANCH 96 98 ATOM 97 C THR A 3 -1.046 6.649 -3.622 0.00 0.00 +0.236 C ATOM 98 N PHE A 4 -0.756 6.155 -2.363 0.00 0.00 -0.302 N ATOM 99 H PHE A 4 0.097 5.609 -2.313 0.00 0.00 +0.150 HD ATOM 100 O THR A 3 -1.823 7.579 -3.814 0.00 0.00 -0.274 OA BRANCH 97 101 ATOM 101 CA THR A 3 -0.161 6.073 -4.747 0.00 0.00 +0.187 C BRANCH 101 103 ATOM 102 C GLU A 2 -0.513 3.599 -4.932 0.00 0.00 +0.234 C ATOM 103 N THR A 3 0.290 4.671 -4.600 0.00 0.00 -0.300 N ATOM 104 H THR A 3 1.158 4.531 -5.112 0.00 0.00 +0.150 HD ATOM 105 O GLU A 2 -0.102 2.816 -5.790 0.00 0.00 -0.274 OA BRANCH 102 106 ATOM 106 CA GLU A 2 -1.801 3.364 -4.126 0.00 0.00 +0.159 C BRANCH 106 108 ATOM 107 C GLN A 1 -3.830 2.285 -5.249 0.00 0.00 +0.234 C ATOM 108 N GLU A 2 -2.933 3.313 -5.052 0.00 0.00 -0.302 N ATOM 109 H GLU A 2 -2.958 4.106 -5.684 0.00 0.00 +0.150 HD ATOM 110 O GLN A 1 -3.715 1.161 -4.746 0.00 0.00 -0.274 OA BRANCH 107 111 ATOM 111 CA GLN A 1 -4.966 2.595 -6.280 0.00 0.00 +0.159 C BRANCH 111 114 ATOM 112 C UNK A 0 -7.758 0.214 -5.285 0.00 0.00 +0.109 C ATOM 113 C UNK A 0 -6.957 1.488 -5.249 0.00 0.00 +0.211 C ATOM 114 N GLN A 1 -5.978 1.535 -6.223 0.00 0.00 -0.304 N ATOM 115 H GLN A 1 -5.677 0.640 -6.590 0.00 0.00 +0.149 HD ATOM 116 O UNK A 0 -7.192 2.377 -4.441 0.00 0.00 -0.276 OA ENDBRANCH 111 114 BRANCH 111 117 ATOM 117 CB GLN A 1 -5.570 4.014 -6.208 0.00 0.00 +0.041 C BRANCH 117 118 ATOM 118 CG GLN A 1 -5.089 4.899 -7.360 0.00 0.00 +0.098 C BRANCH 118 119 ATOM 119 CD GLN A 1 -5.471 6.349 -7.182 0.00 0.00 +0.211 C ATOM 120 OE1 GLN A 1 -6.220 6.937 -7.951 0.00 0.00 -0.276 OA ATOM 121 NE2 GLN A 1 -4.882 7.001 -6.140 0.00 0.00 -0.329 N ATOM 122 HE21 GLN A 1 -5.130 7.967 -5.976 0.00 0.00 +0.145 HD ATOM 123 HE22 GLN A 1 -4.327 6.552 -5.418 0.00 0.00 +0.145 HD ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 111 117 ENDBRANCH 107 111 ENDBRANCH 106 108 BRANCH 106 124 ATOM 124 CB GLU A 2 -1.563 2.145 -3.226 0.00 0.00 +0.043 C BRANCH 124 125 ATOM 125 CG GLU A 2 -0.420 2.361 -2.228 0.00 0.00 +0.123 C BRANCH 125 126 ATOM 126 CD GLU A 2 -0.362 1.219 -1.260 0.00 0.00 +0.305 C ATOM 127 OE1 GLU A 2 0.352 0.233 -1.350 0.00 0.00 -0.251 OA BRANCH 126 128 ATOM 128 OE2 GLU A 2 -1.283 1.351 -0.280 0.00 0.00 -0.481 OA ATOM 129 HE2 GLU A 2 -1.280 0.458 0.161 0.00 0.00 +0.295 HD ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 106 124 ENDBRANCH 102 106 ENDBRANCH 101 103 BRANCH 101 130 ATOM 130 CB THR A 3 -0.730 6.428 -6.145 0.00 0.00 +0.141 C ATOM 131 CG2 THR A 3 0.275 6.163 -7.265 0.00 0.00 +0.040 C BRANCH 130 132 ATOM 132 OG1 THR A 3 -1.920 5.680 -6.424 0.00 0.00 -0.390 OA ATOM 133 HG1 THR A 3 -2.264 6.059 -7.260 0.00 0.00 +0.210 HD ENDBRANCH 130 132 ENDBRANCH 101 130 ENDBRANCH 97 101 ENDBRANCH 96 98 BRANCH 96 134 ATOM 134 CB PHE A 4 -0.441 8.299 -1.079 0.00 0.00 +0.067 C BRANCH 134 135 ATOM 135 CG PHE A 4 1.038 8.306 -1.383 0.00 0.00 -0.045 A ATOM 136 CD2 PHE A 4 1.943 7.562 -0.614 0.00 0.00 +0.004 A ATOM 137 CE2 PHE A 4 3.309 7.584 -0.908 0.00 0.00 +0.000 A ATOM 138 CZ PHE A 4 3.783 8.359 -1.966 0.00 0.00 +0.000 A ATOM 139 CE1 PHE A 4 2.893 9.105 -2.735 0.00 0.00 +0.000 A ATOM 140 CD1 PHE A 4 1.533 9.091 -2.439 0.00 0.00 +0.004 A ENDBRANCH 134 135 ENDBRANCH 96 134 ENDBRANCH 92 96 ENDBRANCH 91 93 BRANCH 91 141 ATOM 141 C UNK A 5 -2.633 5.176 1.733 0.00 0.00 +0.187 C BRANCH 141 142 ATOM 142 O UNK A 5 -1.366 5.825 1.858 0.00 0.00 -0.393 OA ATOM 143 H UNK A 5 -1.325 6.176 2.767 0.00 0.00 +0.209 HD ENDBRANCH 141 142 ENDBRANCH 91 141 ENDBRANCH 87 91 ENDBRANCH 86 88 BRANCH 86 144 ATOM 144 C UNK A 5 -5.990 1.486 1.107 0.00 0.00 +0.152 C BRANCH 144 145 ATOM 145 C UNK A 5 -7.215 2.153 0.545 0.00 0.00 +0.307 C ATOM 146 O UNK A 5 -7.879 3.013 1.106 0.00 0.00 -0.251 OA BRANCH 145 147 ATOM 147 O UNK A 5 -7.626 1.637 -0.625 0.00 0.00 -0.481 OA ATOM 148 H UNK A 5 -8.256 2.322 -0.959 0.00 0.00 +0.295 HD ENDBRANCH 145 147 ENDBRANCH 144 145 ENDBRANCH 86 144 ENDBRANCH 82 86 ENDBRANCH 81 83 BRANCH 81 149 ATOM 149 C UNK A 5 -6.942 -1.778 -1.951 0.00 0.00 +0.034 C BRANCH 149 150 ATOM 150 C UNK A 5 -7.624 -2.895 -1.122 0.00 0.00 -0.015 C ATOM 151 C UNK A 5 -9.115 -2.596 -0.930 0.00 0.00 +0.007 C ATOM 152 C UNK A 5 -7.459 -4.263 -1.792 0.00 0.00 +0.007 C ENDBRANCH 149 150 ENDBRANCH 81 149 ENDBRANCH 1 81 TORSDOF 62