REMARK Name = BDB056846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C GLU A 2 0.746 -4.798 0.709 0.00 0.00 +0.234 C ATOM 2 N ASP A 3 0.683 -4.230 1.964 0.00 0.00 -0.302 N ATOM 3 H ASP A 3 0.498 -3.231 2.021 0.00 0.00 +0.150 HD ATOM 4 O GLU A 2 0.727 -6.014 0.525 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA GLU A 2 0.898 -3.780 -0.434 0.00 0.00 +0.159 C BRANCH 5 7 ATOM 6 C GLU A 1 -0.868 -4.370 -2.063 0.00 0.00 +0.234 C ATOM 7 N GLU A 2 0.469 -4.338 -1.718 0.00 0.00 -0.302 N ATOM 8 H GLU A 2 1.085 -5.027 -2.127 0.00 0.00 +0.150 HD ATOM 9 O GLU A 1 -1.747 -3.892 -1.343 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA GLU A 1 -1.158 -4.956 -3.474 0.00 0.00 +0.161 C BRANCH 10 12 ATOM 11 C GLU A 1 -3.357 -3.922 -4.266 0.00 0.00 +0.234 C ATOM 12 N GLU A 1 -2.600 -4.928 -3.748 0.00 0.00 -0.302 N ATOM 13 H GLU A 1 -3.176 -5.572 -3.217 0.00 0.00 +0.150 HD ATOM 14 O GLU A 1 -4.586 -4.027 -4.194 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA GLU A 1 -2.703 -2.720 -4.980 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 N GLU A 1 -3.736 -1.683 -5.067 0.00 0.00 -0.302 N ATOM 17 H GLU A 1 -4.656 -2.049 -5.301 0.00 0.00 +0.150 HD ATOM 18 C GLU A 1 -3.732 -0.582 -4.238 0.00 0.00 +0.234 C ATOM 19 O GLU A 1 -2.729 -0.204 -3.632 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 CA GLU A 1 -5.127 0.070 -4.050 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 N GLU A 1 -4.961 1.445 -3.604 0.00 0.00 -0.302 N ATOM 22 H GLU A 1 -4.468 1.600 -2.726 0.00 0.00 +0.150 HD ATOM 23 C UNK A 0 -5.035 2.495 -4.507 0.00 0.00 +0.237 C ATOM 24 O UNK A 0 -5.400 2.317 -5.669 0.00 0.00 -0.273 OA BRANCH 23 25 ATOM 25 C UNK A 0 -4.628 3.895 -3.943 0.00 0.00 +0.105 C ATOM 26 C UNK A 0 -5.569 4.287 -2.800 0.00 0.00 +0.041 C ATOM 27 C UNK A 0 -4.705 4.937 -5.067 0.00 0.00 +0.041 C BRANCH 25 28 ATOM 28 N UNK A 0 -3.243 3.734 -3.470 0.00 0.00 -0.300 N ATOM 29 H UNK A 0 -2.989 2.794 -3.170 0.00 0.00 +0.150 HD ATOM 30 C UNK A 0 -2.496 4.721 -2.862 0.00 0.00 +0.234 C ATOM 31 O UNK A 0 -2.877 5.875 -2.695 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C UNK A 0 -1.149 4.180 -2.327 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N UNK A 0 -1.335 3.714 -0.938 0.00 0.00 -0.302 N ATOM 34 H UNK A 0 -0.658 4.024 -0.247 0.00 0.00 +0.150 HD ATOM 35 C UNK A 0 -2.178 2.667 -0.617 0.00 0.00 +0.236 C ATOM 36 O UNK A 0 -2.769 2.022 -1.490 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C UNK A 0 -2.322 2.346 0.892 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 N UNK A 0 -3.104 1.102 1.003 0.00 0.00 -0.301 N ATOM 39 H UNK A 0 -3.983 1.153 0.501 0.00 0.00 +0.150 HD ATOM 40 C UNK A 0 -3.046 0.286 2.104 0.00 0.00 +0.231 C ATOM 41 O UNK A 0 -2.193 0.388 2.987 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C UNK A 0 -4.174 -0.761 2.182 0.00 0.00 +0.148 C BRANCH 42 43 ATOM 43 N UNK A 0 -4.076 -1.542 3.444 0.00 0.00 -0.320 NA ATOM 44 H UNK A 0 -3.974 -0.863 4.206 0.00 0.00 +0.119 HD ATOM 45 H UNK A 0 -3.159 -2.022 3.441 0.00 0.00 +0.119 HD ENDBRANCH 42 43 BRANCH 42 46 ATOM 46 C UNK A 0 -4.155 -1.717 0.994 0.00 0.00 +0.148 C BRANCH 46 47 ATOM 47 C UNK A 0 -5.513 -2.343 0.857 0.00 0.00 +0.307 C ATOM 48 O UNK A 0 -6.284 -2.085 -0.058 0.00 0.00 -0.251 OA BRANCH 47 49 ATOM 49 O UNK A 0 -5.825 -3.182 1.868 0.00 0.00 -0.481 OA ATOM 50 H UNK A 0 -5.161 -3.116 2.603 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 51 ATOM 51 C UNK A 0 -3.033 3.449 1.710 0.00 0.00 +0.141 C ATOM 52 C UNK A 0 -2.361 4.813 1.708 0.00 0.00 +0.040 C BRANCH 51 53 ATOM 53 O UNK A 0 -4.381 3.571 1.243 0.00 0.00 -0.390 OA ATOM 54 H UNK A 0 -4.795 4.321 1.710 0.00 0.00 +0.210 HD ENDBRANCH 51 53 ENDBRANCH 37 51 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 55 ATOM 55 C UNK A 0 -0.108 5.310 -2.446 0.00 0.00 +0.069 C BRANCH 55 56 ATOM 56 C UNK A 0 1.284 4.837 -2.747 0.00 0.00 -0.020 A ATOM 57 C UNK A 0 2.494 5.277 -2.114 0.00 0.00 +0.003 A ATOM 58 C UNK A 0 3.562 4.680 -2.785 0.00 0.00 +0.047 A ATOM 59 C UNK A 0 4.902 4.936 -2.457 0.00 0.00 +0.026 A ATOM 60 C UNK A 0 5.153 5.819 -1.401 0.00 0.00 +0.002 A ATOM 61 C UNK A 0 4.110 6.415 -0.700 0.00 0.00 +0.001 A ATOM 62 N UNK A 0 3.029 3.882 -3.769 0.00 0.00 -0.360 N ATOM 63 H UNK A 0 3.566 3.334 -4.430 0.00 0.00 +0.165 HD ATOM 64 C UNK A 0 2.778 6.151 -1.045 0.00 0.00 +0.010 A ATOM 65 C UNK A 0 1.666 3.989 -3.769 0.00 0.00 +0.087 A ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 30 32 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 66 ATOM 66 CB GLU A 1 -5.912 -0.779 -3.036 0.00 0.00 +0.043 C BRANCH 66 67 ATOM 67 CG GLU A 1 -7.327 -0.281 -2.761 0.00 0.00 +0.123 C BRANCH 67 68 ATOM 68 CD GLU A 1 -7.351 0.796 -1.710 0.00 0.00 +0.305 C ATOM 69 OE1 GLU A 1 -7.602 1.969 -1.935 0.00 0.00 -0.251 OA BRANCH 68 70 ATOM 70 OE2 GLU A 1 -7.038 0.346 -0.474 0.00 0.00 -0.481 OA ATOM 71 HE2 GLU A 1 -6.947 -0.639 -0.435 0.00 0.00 +0.295 HD ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 20 66 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 72 ATOM 72 CB GLU A 1 -2.107 -3.051 -6.357 0.00 0.00 +0.034 C BRANCH 72 74 ATOM 73 CD1 GLU A 1 -4.258 -3.285 -7.753 0.00 0.00 +0.007 C ATOM 74 CG GLU A 1 -2.941 -3.927 -7.317 0.00 0.00 -0.015 C ATOM 75 CD2 GLU A 1 -2.108 -4.244 -8.568 0.00 0.00 +0.007 C ENDBRANCH 72 74 ENDBRANCH 15 72 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 76 ATOM 76 CB GLU A 1 -0.582 -6.374 -3.689 0.00 0.00 +0.012 C ATOM 77 CG2 GLU A 1 -0.812 -6.856 -5.126 0.00 0.00 +0.009 C ATOM 78 CG1 GLU A 1 -1.134 -7.404 -2.697 0.00 0.00 +0.009 C ENDBRANCH 10 76 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 79 ATOM 79 CB GLU A 2 2.329 -3.237 -0.505 0.00 0.00 +0.043 C BRANCH 79 80 ATOM 80 CG GLU A 2 3.396 -4.322 -0.616 0.00 0.00 +0.123 C BRANCH 80 81 ATOM 81 CD GLU A 2 4.694 -3.753 -1.102 0.00 0.00 +0.305 C ATOM 82 OE1 GLU A 2 5.091 -3.757 -2.258 0.00 0.00 -0.251 OA BRANCH 81 83 ATOM 83 OE2 GLU A 2 5.435 -3.217 -0.116 0.00 0.00 -0.481 OA ATOM 84 HE2 GLU A 2 6.233 -2.881 -0.582 0.00 0.00 +0.295 HD ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 5 79 ENDBRANCH 1 5 BRANCH 2 85 ATOM 85 CA ASP A 3 0.440 -5.046 3.150 0.00 0.00 +0.169 C BRANCH 85 86 ATOM 86 C ASP A 3 0.906 -4.351 4.440 0.00 0.00 +0.234 C ATOM 87 N ALA A 4 0.439 -3.076 4.660 0.00 0.00 -0.303 N ATOM 88 H ALA A 4 -0.245 -2.681 4.017 0.00 0.00 +0.149 HD ATOM 89 O ASP A 3 1.626 -4.929 5.252 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 CA ALA A 4 0.661 -2.372 5.934 0.00 0.00 +0.156 C ATOM 91 CB ALA A 4 -0.595 -1.605 6.331 0.00 0.00 +0.038 C BRANCH 90 92 ATOM 92 C ALA A 4 1.897 -1.434 5.927 0.00 0.00 +0.234 C ATOM 93 N ASN A 5 2.808 -1.685 4.924 0.00 0.00 -0.302 N ATOM 94 H ASN A 5 2.721 -2.609 4.517 0.00 0.00 +0.150 HD ATOM 95 O ALA A 4 2.111 -0.589 6.793 0.00 0.00 -0.274 OA BRANCH 93 96 ATOM 96 CA ASN A 5 4.158 -1.137 4.979 0.00 0.00 +0.168 C BRANCH 96 97 ATOM 97 C ASN A 5 4.186 0.410 4.859 0.00 0.00 +0.234 C ATOM 98 N GLY A 6 4.465 1.100 6.018 0.00 0.00 -0.305 N ATOM 99 H GLY A 6 3.958 0.745 6.832 0.00 0.00 +0.149 HD ATOM 100 O ASN A 5 3.933 0.984 3.797 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 CA GLY A 6 4.696 2.538 6.011 0.00 0.00 +0.200 C BRANCH 101 102 ATOM 102 C GLY A 6 3.480 3.350 6.451 0.00 0.00 +0.231 C ATOM 103 N GLY A 7 3.469 4.693 6.193 0.00 0.00 -0.305 N ATOM 104 H GLY A 7 2.654 5.160 6.584 0.00 0.00 +0.149 HD ATOM 105 O GLY A 6 2.524 2.843 7.036 0.00 0.00 -0.274 OA BRANCH 103 106 ATOM 106 CA GLY A 7 4.604 5.535 5.847 0.00 0.00 +0.200 C BRANCH 106 107 ATOM 107 C GLY A 7 4.231 6.828 5.118 0.00 0.00 +0.231 C ATOM 108 N GLY A 8 3.415 6.790 4.026 0.00 0.00 -0.305 N ATOM 109 H GLY A 8 3.151 7.708 3.684 0.00 0.00 +0.149 HD ATOM 110 O GLY A 7 4.771 7.898 5.407 0.00 0.00 -0.274 OA BRANCH 108 111 ATOM 111 CA GLY A 8 2.765 5.641 3.413 0.00 0.00 +0.200 C BRANCH 111 112 ATOM 112 C GLY A 8 1.371 5.386 3.998 0.00 0.00 +0.231 C ATOM 113 N UNK A 9 0.765 4.184 3.756 0.00 0.00 -0.301 N ATOM 114 H UNK A 9 -0.042 4.035 4.356 0.00 0.00 +0.150 HD ATOM 115 O GLY A 8 0.752 6.248 4.626 0.00 0.00 -0.274 OA BRANCH 113 116 ATOM 116 C UNK A 9 1.454 2.942 3.390 0.00 0.00 +0.184 C BRANCH 116 117 ATOM 117 C UNK A 9 1.831 2.964 1.896 0.00 0.00 +0.236 C ATOM 118 N UNK A 9 3.041 2.374 1.605 0.00 0.00 -0.302 N ATOM 119 H UNK A 9 3.467 1.754 2.303 0.00 0.00 +0.150 HD ATOM 120 O UNK A 9 1.109 3.461 1.026 0.00 0.00 -0.274 OA BRANCH 118 121 ATOM 121 C UNK A 9 3.565 2.318 0.243 0.00 0.00 +0.163 C BRANCH 121 122 ATOM 122 C UNK A 9 2.891 1.203 -0.590 0.00 0.00 +0.234 C ATOM 123 N UNK A 9 1.623 1.557 -1.012 0.00 0.00 -0.302 N ATOM 124 H UNK A 9 1.202 2.358 -0.543 0.00 0.00 +0.150 HD ATOM 125 O UNK A 9 3.422 0.131 -0.861 0.00 0.00 -0.274 OA BRANCH 123 126 ATOM 126 C UNK A 9 0.756 0.726 -1.839 0.00 0.00 +0.159 C BRANCH 126 127 ATOM 127 C UNK A 9 0.027 -0.319 -0.970 0.00 0.00 +0.231 C ATOM 128 O UNK A 9 0.340 -0.609 0.185 0.00 0.00 -0.274 OA ATOM 129 N UNK A 9 -1.019 -0.955 -1.579 0.00 0.00 -0.328 N ATOM 130 H UNK A 9 -1.548 -1.629 -1.037 0.00 0.00 +0.145 HD ATOM 131 H UNK A 9 -1.563 -0.482 -2.308 0.00 0.00 +0.145 HD ENDBRANCH 126 127 BRANCH 126 132 ATOM 132 C UNK A 9 1.492 0.132 -3.053 0.00 0.00 +0.033 C BRANCH 132 133 ATOM 133 C UNK A 9 0.583 -0.142 -4.256 0.00 0.00 +0.023 C BRANCH 133 134 ATOM 134 C UNK A 9 1.370 -0.449 -5.528 0.00 0.00 +0.115 C BRANCH 134 135 ATOM 135 N UNK A 9 2.095 0.730 -5.972 0.00 0.00 -0.356 N ATOM 136 H UNK A 9 3.101 0.603 -5.937 0.00 0.00 +0.162 HD BRANCH 135 137 ATOM 137 C UNK A 9 1.781 1.466 -7.056 0.00 0.00 +0.188 C ATOM 138 N UNK A 9 2.725 1.971 -7.767 0.00 0.00 -0.269 NA ATOM 139 H UNK A 9 2.319 2.470 -8.560 0.00 0.00 +0.190 HD BRANCH 137 140 ATOM 140 N UNK A 9 0.475 1.625 -7.326 0.00 0.00 -0.370 N ATOM 141 H UNK A 9 -0.124 1.585 -6.510 0.00 0.00 +0.159 HD ATOM 142 H UNK A 9 0.243 2.416 -7.915 0.00 0.00 +0.159 HD ENDBRANCH 137 140 ENDBRANCH 135 137 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 126 132 ENDBRANCH 123 126 ENDBRANCH 121 122 BRANCH 121 143 ATOM 143 C UNK A 9 5.104 2.292 0.147 0.00 0.00 +0.067 C BRANCH 143 144 ATOM 144 C UNK A 9 5.900 1.522 1.177 0.00 0.00 -0.045 A ATOM 145 C UNK A 9 5.941 0.123 1.174 0.00 0.00 +0.005 A ATOM 146 C UNK A 9 6.755 -0.566 2.077 0.00 0.00 +0.015 A ATOM 147 C UNK A 9 7.529 0.145 2.992 0.00 0.00 +0.018 A ATOM 148 BR UNK A 9 8.664 -0.775 4.190 0.00 0.00 -0.050 Br ATOM 149 C UNK A 9 7.488 1.536 3.022 0.00 0.00 +0.015 A ATOM 150 C UNK A 9 6.676 2.219 2.115 0.00 0.00 +0.005 A ENDBRANCH 143 144 ENDBRANCH 121 143 ENDBRANCH 118 121 ENDBRANCH 116 117 BRANCH 116 151 ATOM 151 C UNK A 9 0.564 1.719 3.621 0.00 0.00 +0.187 C BRANCH 151 152 ATOM 152 O UNK A 9 -0.322 1.952 4.723 0.00 0.00 -0.393 OA ATOM 153 H UNK A 9 -0.940 1.192 4.738 0.00 0.00 +0.209 HD ENDBRANCH 151 152 ENDBRANCH 116 151 ENDBRANCH 113 116 ENDBRANCH 111 112 ENDBRANCH 108 111 ENDBRANCH 106 107 ENDBRANCH 103 106 ENDBRANCH 101 102 ENDBRANCH 98 101 ENDBRANCH 96 97 BRANCH 96 154 ATOM 154 CB ASN A 5 5.012 -1.676 6.131 0.00 0.00 +0.127 C BRANCH 154 155 ATOM 155 CG ASN A 5 5.443 -3.097 5.889 0.00 0.00 +0.213 C ATOM 156 OD1 ASN A 5 5.033 -4.041 6.557 0.00 0.00 -0.276 OA ATOM 157 ND2 ASN A 5 6.337 -3.290 4.880 0.00 0.00 -0.329 N ATOM 158 HD21 ASN A 5 7.018 -2.567 4.683 0.00 0.00 +0.145 HD ATOM 159 HD22 ASN A 5 6.691 -4.240 4.821 0.00 0.00 +0.145 HD ENDBRANCH 154 155 ENDBRANCH 96 154 ENDBRANCH 93 96 ENDBRANCH 90 92 ENDBRANCH 87 90 ENDBRANCH 85 86 BRANCH 85 160 ATOM 160 CB ASP A 3 -1.006 -5.546 3.265 0.00 0.00 +0.152 C BRANCH 160 161 ATOM 161 CG ASP A 3 -2.017 -4.446 3.092 0.00 0.00 +0.307 C ATOM 162 OD1 ASP A 3 -1.772 -3.246 3.132 0.00 0.00 -0.251 OA BRANCH 161 163 ATOM 163 OD2 ASP A 3 -3.279 -4.890 2.906 0.00 0.00 -0.481 OA ATOM 164 HD2 ASP A 3 -3.371 -5.863 2.865 0.00 0.00 +0.295 HD ENDBRANCH 161 163 ENDBRANCH 160 161 ENDBRANCH 85 160 ENDBRANCH 2 85 TORSDOF 67