REMARK Name = BDB056841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 -3.783 6.665 0.234 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N GLU A 1 -3.585 5.203 0.309 0.00 0.00 -0.302 N ATOM 3 H GLU A 1 -3.326 4.750 -0.565 0.00 0.00 +0.150 HD ATOM 4 C GLU A 1 -4.306 4.423 1.185 0.00 0.00 +0.234 C ATOM 5 O GLU A 1 -4.912 4.911 2.141 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA GLU A 1 -4.489 2.919 0.805 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N GLU A 1 -3.378 2.194 0.160 0.00 0.00 -0.302 N ATOM 8 H GLU A 1 -3.341 1.206 0.397 0.00 0.00 +0.150 HD ATOM 9 C GLU A 1 -2.814 2.476 -1.062 0.00 0.00 +0.234 C ATOM 10 O GLU A 1 -2.978 3.554 -1.639 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA GLU A 1 -1.761 1.453 -1.551 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N GLU A 1 -2.118 0.067 -1.212 0.00 0.00 -0.302 N ATOM 13 H GLU A 1 -1.403 -0.490 -0.766 0.00 0.00 +0.150 HD ATOM 14 C GLU A 1 -3.011 -0.604 -2.040 0.00 0.00 +0.234 C ATOM 15 O GLU A 1 -3.798 -0.002 -2.762 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA GLU A 1 -2.759 -2.131 -2.121 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N GLU A 1 -2.012 -2.341 -3.360 0.00 0.00 -0.302 N ATOM 18 H GLU A 1 -1.044 -2.020 -3.342 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 -2.586 -2.354 -4.615 0.00 0.00 +0.237 C ATOM 20 O UNK A 0 -3.773 -2.612 -4.788 0.00 0.00 -0.273 OA BRANCH 19 21 ATOM 21 C UNK A 0 -1.647 -1.869 -5.778 0.00 0.00 +0.105 C ATOM 22 C UNK A 0 -1.467 -0.347 -5.647 0.00 0.00 +0.041 C ATOM 23 C UNK A 0 -2.375 -2.150 -7.109 0.00 0.00 +0.041 C BRANCH 21 24 ATOM 24 N UNK A 0 -0.326 -2.551 -5.851 0.00 0.00 -0.300 N ATOM 25 H UNK A 0 -0.012 -2.739 -6.800 0.00 0.00 +0.150 HD ATOM 26 C UNK A 0 0.688 -2.467 -4.924 0.00 0.00 +0.234 C ATOM 27 O UNK A 0 0.538 -1.989 -3.796 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C UNK A 0 2.018 -3.116 -5.351 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N UNK A 0 2.329 -4.166 -4.377 0.00 0.00 -0.302 N ATOM 30 H UNK A 0 1.694 -4.290 -3.593 0.00 0.00 +0.150 HD ATOM 31 C UNK A 0 3.366 -5.050 -4.584 0.00 0.00 +0.236 C ATOM 32 O UNK A 0 4.142 -4.939 -5.532 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C UNK A 0 3.546 -6.115 -3.489 0.00 0.00 +0.187 C BRANCH 33 34 ATOM 34 N UNK A 0 4.868 -5.917 -2.886 0.00 0.00 -0.301 N ATOM 35 H UNK A 0 5.444 -5.242 -3.383 0.00 0.00 +0.150 HD ATOM 36 C UNK A 0 5.154 -5.855 -1.549 0.00 0.00 +0.231 C ATOM 37 O UNK A 0 5.980 -5.010 -1.197 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C UNK A 0 4.539 -6.868 -0.546 0.00 0.00 +0.148 C BRANCH 38 39 ATOM 39 N UNK A 0 3.057 -6.838 -0.586 0.00 0.00 -0.320 NA ATOM 40 H UNK A 0 2.780 -7.530 -1.299 0.00 0.00 +0.119 HD ATOM 41 H UNK A 0 2.685 -7.251 0.286 0.00 0.00 +0.119 HD ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C UNK A 0 5.029 -6.551 0.877 0.00 0.00 +0.148 C BRANCH 42 43 ATOM 43 C UNK A 0 6.483 -6.907 1.015 0.00 0.00 +0.307 C ATOM 44 O UNK A 0 7.095 -7.746 0.374 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O UNK A 0 7.091 -6.227 2.007 0.00 0.00 -0.481 OA ATOM 46 H UNK A 0 8.027 -6.510 1.949 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 47 ATOM 47 C UNK A 0 3.326 -7.527 -4.070 0.00 0.00 +0.141 C ATOM 48 C UNK A 0 4.462 -8.052 -4.942 0.00 0.00 +0.040 C BRANCH 47 49 ATOM 49 O UNK A 0 3.077 -8.453 -2.999 0.00 0.00 -0.390 OA ATOM 50 H UNK A 0 3.890 -8.976 -2.868 0.00 0.00 +0.210 HD ENDBRANCH 47 49 ENDBRANCH 33 47 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 51 ATOM 51 C UNK A 0 3.101 -2.020 -5.433 0.00 0.00 +0.069 C BRANCH 51 52 ATOM 52 C UNK A 0 3.216 -1.479 -6.826 0.00 0.00 -0.020 A ATOM 53 C UNK A 0 2.662 -0.267 -7.344 0.00 0.00 +0.003 A ATOM 54 C UNK A 0 2.976 -0.212 -8.703 0.00 0.00 +0.047 A ATOM 55 C UNK A 0 2.564 0.833 -9.539 0.00 0.00 +0.026 A ATOM 56 C UNK A 0 1.819 1.864 -8.963 0.00 0.00 +0.002 A ATOM 57 C UNK A 0 1.503 1.851 -7.607 0.00 0.00 +0.001 A ATOM 58 N UNK A 0 3.733 -1.327 -8.987 0.00 0.00 -0.360 N ATOM 59 H UNK A 0 4.115 -1.540 -9.898 0.00 0.00 +0.165 HD ATOM 60 C UNK A 0 1.914 0.791 -6.788 0.00 0.00 +0.010 A ATOM 61 C UNK A 0 3.887 -2.094 -7.868 0.00 0.00 +0.087 A ENDBRANCH 51 52 ENDBRANCH 28 51 ENDBRANCH 26 28 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 62 ATOM 62 CB GLU A 1 -4.025 -2.973 -1.940 0.00 0.00 +0.043 C BRANCH 62 63 ATOM 63 CG GLU A 1 -4.187 -3.508 -0.514 0.00 0.00 +0.123 C BRANCH 63 64 ATOM 64 CD GLU A 1 -4.087 -2.423 0.524 0.00 0.00 +0.305 C ATOM 65 OE1 GLU A 1 -4.972 -1.610 0.741 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 OE2 GLU A 1 -2.901 -2.368 1.161 0.00 0.00 -0.481 OA ATOM 67 HE2 GLU A 1 -2.250 -3.076 0.926 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 16 62 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 68 ATOM 68 CB GLU A 1 -0.384 1.770 -0.940 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 CG GLU A 1 0.351 2.966 -1.571 0.00 0.00 -0.015 C ATOM 70 CD2 GLU A 1 1.662 3.197 -0.817 0.00 0.00 +0.007 C ATOM 71 CD1 GLU A 1 0.654 2.753 -3.055 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 11 68 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 72 ATOM 72 CB GLU A 1 -5.888 2.694 0.166 0.00 0.00 +0.012 C ATOM 73 CG2 GLU A 1 -6.245 1.208 0.081 0.00 0.00 +0.009 C ATOM 74 CG1 GLU A 1 -6.099 3.352 -1.198 0.00 0.00 +0.009 C ENDBRANCH 6 72 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 77 ATOM 75 N GLU A 1 -1.357 6.717 0.713 0.00 0.00 -0.302 N ATOM 76 H GLU A 1 -1.474 5.725 0.890 0.00 0.00 +0.150 HD ATOM 77 C GLU A 1 -2.516 7.454 0.630 0.00 0.00 +0.234 C ATOM 78 O GLU A 1 -2.531 8.676 0.748 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA GLU A 1 -0.064 7.380 0.942 0.00 0.00 +0.169 C BRANCH 79 82 ATOM 80 N GLU A 1 -0.243 6.681 3.312 0.00 0.00 -0.302 N ATOM 81 H GLU A 1 -0.314 5.740 2.933 0.00 0.00 +0.150 HD ATOM 82 C GLU A 1 0.149 7.682 2.444 0.00 0.00 +0.234 C ATOM 83 O GLU A 1 0.772 8.670 2.825 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 CA GLU A 1 0.003 6.762 4.752 0.00 0.00 +0.159 C BRANCH 84 85 ATOM 85 C GLU A 1 1.523 6.838 5.044 0.00 0.00 +0.234 C ATOM 86 N GLU A 1 2.380 6.072 4.271 0.00 0.00 -0.302 N ATOM 87 H GLU A 1 3.286 6.488 4.456 0.00 0.00 +0.150 HD ATOM 88 O GLU A 1 2.022 7.413 6.012 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 CA GLU A 1 2.434 4.625 4.516 0.00 0.00 +0.168 C BRANCH 89 90 ATOM 90 C GLU A 1 1.307 3.772 3.868 0.00 0.00 +0.234 C ATOM 91 N GLY A 2 1.184 2.511 4.433 0.00 0.00 -0.305 N ATOM 92 H GLY A 2 1.556 2.397 5.367 0.00 0.00 +0.149 HD ATOM 93 O GLU A 1 0.568 4.164 2.969 0.00 0.00 -0.274 OA BRANCH 91 94 ATOM 94 CA GLY A 2 0.023 1.691 4.128 0.00 0.00 +0.200 C BRANCH 94 95 ATOM 95 C GLY A 2 -1.109 1.984 5.127 0.00 0.00 +0.231 C ATOM 96 N GLY A 3 -2.095 1.044 5.263 0.00 0.00 -0.305 N ATOM 97 H GLY A 3 -2.837 1.272 5.917 0.00 0.00 +0.149 HD ATOM 98 O GLY A 2 -1.156 3.026 5.783 0.00 0.00 -0.274 OA BRANCH 96 99 ATOM 99 CA GLY A 3 -2.026 -0.308 4.745 0.00 0.00 +0.200 C BRANCH 99 100 ATOM 100 C GLY A 3 -3.274 -1.147 5.010 0.00 0.00 +0.231 C ATOM 101 N GLY A 4 -3.209 -2.498 4.763 0.00 0.00 -0.305 N ATOM 102 H GLY A 4 -4.110 -2.918 4.956 0.00 0.00 +0.149 HD ATOM 103 O GLY A 3 -4.333 -0.650 5.394 0.00 0.00 -0.274 OA BRANCH 101 104 ATOM 104 CA GLY A 4 -2.048 -3.331 5.053 0.00 0.00 +0.200 C BRANCH 104 105 ATOM 105 C GLY A 4 -0.823 -3.169 4.134 0.00 0.00 +0.231 C ATOM 106 N UNK A 5 0.255 -3.947 4.493 0.00 0.00 -0.301 N ATOM 107 H UNK A 5 0.242 -4.331 5.436 0.00 0.00 +0.150 HD ATOM 108 O GLY A 4 -0.779 -2.387 3.184 0.00 0.00 -0.274 OA BRANCH 106 109 ATOM 109 C UNK A 5 1.618 -3.607 4.052 0.00 0.00 +0.184 C BRANCH 109 110 ATOM 110 C UNK A 5 1.877 -3.883 2.558 0.00 0.00 +0.236 C ATOM 111 N UNK A 5 1.329 -2.939 1.713 0.00 0.00 -0.302 N ATOM 112 H UNK A 5 0.543 -2.423 2.117 0.00 0.00 +0.150 HD ATOM 113 O UNK A 5 2.516 -4.846 2.155 0.00 0.00 -0.274 OA BRANCH 111 114 ATOM 114 C UNK A 5 1.278 -3.103 0.263 0.00 0.00 +0.163 C BRANCH 114 115 ATOM 115 C UNK A 5 0.167 -4.130 -0.034 0.00 0.00 +0.234 C ATOM 116 N UNK A 5 0.513 -5.311 -0.642 0.00 0.00 -0.303 N ATOM 117 H UNK A 5 1.472 -5.644 -0.475 0.00 0.00 +0.149 HD ATOM 118 O UNK A 5 -1.004 -3.887 0.296 0.00 0.00 -0.274 OA BRANCH 116 119 ATOM 119 C UNK A 5 -0.473 -6.382 -0.798 0.00 0.00 +0.156 C ATOM 120 C UNK A 5 -0.371 -7.007 -2.182 0.00 0.00 +0.038 C BRANCH 119 121 ATOM 121 C UNK A 5 -0.291 -7.450 0.300 0.00 0.00 +0.231 C ATOM 122 O UNK A 5 0.729 -7.587 0.971 0.00 0.00 -0.274 OA ATOM 123 N UNK A 5 -1.341 -8.310 0.466 0.00 0.00 -0.328 N ATOM 124 H UNK A 5 -1.267 -8.993 1.210 0.00 0.00 +0.145 HD ATOM 125 H UNK A 5 -2.248 -8.161 0.046 0.00 0.00 +0.145 HD ENDBRANCH 119 121 ENDBRANCH 116 119 ENDBRANCH 114 115 BRANCH 114 126 ATOM 126 C UNK A 5 2.619 -3.295 -0.454 0.00 0.00 +0.067 C BRANCH 126 127 ATOM 127 C UNK A 5 3.494 -2.061 -0.406 0.00 0.00 -0.045 A ATOM 128 C UNK A 5 4.434 -1.902 0.622 0.00 0.00 +0.005 A ATOM 129 C UNK A 5 5.236 -0.759 0.675 0.00 0.00 +0.015 A ATOM 130 C UNK A 5 5.104 0.225 -0.302 0.00 0.00 +0.018 A ATOM 131 BR UNK A 5 6.177 1.778 -0.220 0.00 0.00 -0.050 Br ATOM 132 C UNK A 5 4.184 0.074 -1.337 0.00 0.00 +0.015 A ATOM 133 C UNK A 5 3.373 -1.064 -1.383 0.00 0.00 +0.005 A ENDBRANCH 126 127 ENDBRANCH 114 126 ENDBRANCH 111 114 ENDBRANCH 109 110 BRANCH 109 134 ATOM 134 C UNK A 5 2.634 -4.391 4.893 0.00 0.00 +0.187 C BRANCH 134 135 ATOM 135 O UNK A 5 2.377 -4.139 6.280 0.00 0.00 -0.393 OA ATOM 136 H UNK A 5 3.077 -4.595 6.782 0.00 0.00 +0.209 HD ENDBRANCH 134 135 ENDBRANCH 109 134 ENDBRANCH 106 109 ENDBRANCH 104 105 ENDBRANCH 101 104 ENDBRANCH 99 100 ENDBRANCH 96 99 ENDBRANCH 94 95 ENDBRANCH 91 94 ENDBRANCH 89 90 BRANCH 89 137 ATOM 137 CB GLU A 1 3.815 4.047 4.170 0.00 0.00 +0.127 C BRANCH 137 138 ATOM 138 CG GLU A 1 4.226 4.331 2.746 0.00 0.00 +0.213 C ATOM 139 OD1 GLU A 1 3.458 4.315 1.790 0.00 0.00 -0.276 OA ATOM 140 ND2 GLU A 1 5.557 4.581 2.566 0.00 0.00 -0.329 N ATOM 141 HD21 GLU A 1 6.139 4.947 3.303 0.00 0.00 +0.145 HD ATOM 142 HD22 GLU A 1 5.834 4.851 1.626 0.00 0.00 +0.145 HD ENDBRANCH 137 138 ENDBRANCH 89 137 ENDBRANCH 86 89 ENDBRANCH 84 85 BRANCH 84 143 ATOM 143 CB GLU A 1 -0.778 7.882 5.459 0.00 0.00 +0.034 C BRANCH 143 145 ATOM 144 CD1 GLU A 1 -3.089 7.441 4.430 0.00 0.00 +0.007 C ATOM 145 CG GLU A 1 -2.279 7.619 5.711 0.00 0.00 -0.015 C ATOM 146 CD2 GLU A 1 -2.511 6.440 6.660 0.00 0.00 +0.007 C ENDBRANCH 143 145 ENDBRANCH 84 143 ENDBRANCH 80 84 ENDBRANCH 79 82 BRANCH 79 147 ATOM 147 CB GLU A 1 1.057 6.491 0.424 0.00 0.00 +0.152 C BRANCH 147 148 ATOM 148 CG GLU A 1 2.330 7.259 0.181 0.00 0.00 +0.307 C ATOM 149 OD1 GLU A 1 2.384 8.377 -0.305 0.00 0.00 -0.251 OA BRANCH 148 150 ATOM 150 OD2 GLU A 1 3.447 6.543 0.449 0.00 0.00 -0.481 OA ATOM 151 HD2 GLU A 1 3.275 5.652 0.842 0.00 0.00 +0.295 HD ENDBRANCH 148 150 ENDBRANCH 147 148 ENDBRANCH 79 147 ENDBRANCH 75 79 ENDBRANCH 1 77 BRANCH 1 152 ATOM 152 CB GLU A 1 -4.184 7.022 -1.213 0.00 0.00 +0.043 C BRANCH 152 153 ATOM 153 CG GLU A 1 -4.668 8.456 -1.447 0.00 0.00 +0.123 C BRANCH 153 154 ATOM 154 CD GLU A 1 -5.868 8.879 -0.640 0.00 0.00 +0.305 C ATOM 155 OE1 GLU A 1 -6.180 10.034 -0.392 0.00 0.00 -0.251 OA BRANCH 154 156 ATOM 156 OE2 GLU A 1 -6.666 7.865 -0.263 0.00 0.00 -0.481 OA ATOM 157 HE2 GLU A 1 -7.388 8.300 0.238 0.00 0.00 +0.295 HD ENDBRANCH 154 156 ENDBRANCH 153 154 ENDBRANCH 152 153 ENDBRANCH 1 152 TORSDOF 63