REMARK Name = BDB056842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 2.867 6.490 6.007 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N GLU A 1 4.900 5.035 5.793 0.00 0.00 -0.302 N ATOM 3 H GLU A 1 5.893 5.241 5.738 0.00 0.00 +0.150 HD ATOM 4 C GLU A 1 4.310 6.115 6.404 0.00 0.00 +0.234 C ATOM 5 O GLU A 1 5.032 6.877 7.046 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA GLU A 1 4.793 3.709 6.431 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C GLU A 1 5.406 2.742 5.385 0.00 0.00 +0.234 C ATOM 8 N GLU A 1 4.593 2.474 4.300 0.00 0.00 -0.302 N ATOM 9 H GLU A 1 3.590 2.567 4.474 0.00 0.00 +0.150 HD ATOM 10 O GLU A 1 6.554 2.307 5.457 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA GLU A 1 4.965 1.461 3.295 0.00 0.00 +0.168 C BRANCH 11 12 ATOM 12 C GLU A 1 3.796 1.255 2.309 0.00 0.00 +0.234 C ATOM 13 N GLY A 2 3.155 2.429 1.938 0.00 0.00 -0.305 N ATOM 14 H GLY A 2 3.550 3.288 2.298 0.00 0.00 +0.149 HD ATOM 15 O GLU A 1 3.566 0.188 1.751 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA GLY A 2 2.457 2.467 0.668 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 C GLY A 2 1.093 1.763 0.676 0.00 0.00 +0.231 C ATOM 18 N GLY A 3 0.664 1.393 -0.587 0.00 0.00 -0.305 N ATOM 19 H GLY A 3 1.420 1.156 -1.224 0.00 0.00 +0.149 HD ATOM 20 O GLY A 2 0.382 1.663 1.677 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA GLY A 3 -0.493 0.516 -0.755 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C GLY A 3 -1.885 1.172 -0.683 0.00 0.00 +0.231 C ATOM 23 N GLY A 4 -1.979 2.292 0.100 0.00 0.00 -0.305 N ATOM 24 H GLY A 4 -1.157 2.555 0.628 0.00 0.00 +0.149 HD ATOM 25 O GLY A 3 -2.869 0.671 -1.236 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA GLY A 4 -3.205 3.043 0.295 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 C GLY A 4 -3.327 4.098 -0.797 0.00 0.00 +0.231 C ATOM 28 N UNK A 5 -3.321 3.609 -2.088 0.00 0.00 -0.301 N ATOM 29 H UNK A 5 -3.571 2.624 -2.206 0.00 0.00 +0.150 HD ATOM 30 O GLY A 4 -3.439 5.296 -0.549 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C UNK A 5 -3.421 4.521 -3.228 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 C UNK A 5 -3.722 3.864 -4.586 0.00 0.00 +0.236 C ATOM 33 N UNK A 5 -3.657 2.483 -4.641 0.00 0.00 -0.302 N ATOM 34 H UNK A 5 -3.071 2.071 -3.923 0.00 0.00 +0.150 HD ATOM 35 O UNK A 5 -3.937 4.567 -5.577 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C UNK A 5 -3.538 1.756 -5.927 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 C UNK A 5 -2.035 1.800 -6.311 0.00 0.00 +0.234 C ATOM 38 N UNK A 5 -1.652 0.998 -7.354 0.00 0.00 -0.302 N ATOM 39 H UNK A 5 -2.352 0.574 -7.950 0.00 0.00 +0.150 HD ATOM 40 O UNK A 5 -1.213 2.489 -5.701 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C UNK A 5 -0.264 0.917 -7.806 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C UNK A 5 0.004 2.106 -8.749 0.00 0.00 +0.231 C ATOM 43 O UNK A 5 0.126 2.006 -9.966 0.00 0.00 -0.274 OA ATOM 44 N UNK A 5 0.081 3.328 -8.143 0.00 0.00 -0.328 N ATOM 45 H UNK A 5 -0.249 3.444 -7.184 0.00 0.00 +0.145 HD ATOM 46 H UNK A 5 0.114 4.146 -8.734 0.00 0.00 +0.145 HD ENDBRANCH 41 42 BRANCH 41 47 ATOM 47 C UNK A 5 -0.040 -0.427 -8.507 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C UNK A 5 1.427 -0.854 -8.489 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C UNK A 5 1.633 -2.090 -9.365 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 N UNK A 5 2.907 -2.714 -9.097 0.00 0.00 -0.356 N ATOM 51 H UNK A 5 3.714 -2.156 -9.355 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 C UNK A 5 3.228 -3.558 -8.094 0.00 0.00 +0.188 C ATOM 53 N UNK A 5 4.445 -3.638 -7.696 0.00 0.00 -0.269 NA ATOM 54 H UNK A 5 4.516 -4.299 -6.916 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 N UNK A 5 2.240 -4.316 -7.581 0.00 0.00 -0.370 N ATOM 56 H UNK A 5 1.485 -4.460 -8.241 0.00 0.00 +0.159 HD ATOM 57 H UNK A 5 2.570 -5.223 -7.259 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 41 47 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 58 ATOM 58 C UNK A 5 -4.486 2.257 -7.036 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C UNK A 5 -4.679 1.321 -8.214 0.00 0.00 -0.045 A ATOM 60 C UNK A 5 -4.280 1.736 -9.495 0.00 0.00 +0.005 A ATOM 61 C UNK A 5 -4.439 0.891 -10.596 0.00 0.00 +0.015 A ATOM 62 C UNK A 5 -5.006 -0.369 -10.419 0.00 0.00 +0.018 A ATOM 63 BR UNK A 5 -5.211 -1.516 -11.905 0.00 0.00 -0.050 Br ATOM 64 C UNK A 5 -5.418 -0.784 -9.153 0.00 0.00 +0.015 A ATOM 65 C UNK A 5 -5.257 0.058 -8.052 0.00 0.00 +0.005 A ENDBRANCH 58 59 ENDBRANCH 36 58 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 66 ATOM 66 C UNK A 5 -2.120 5.329 -3.435 0.00 0.00 +0.187 C BRANCH 66 67 ATOM 67 O UNK A 5 -2.356 6.558 -4.122 0.00 0.00 -0.393 OA ATOM 68 H UNK A 5 -2.723 6.332 -4.999 0.00 0.00 +0.209 HD ENDBRANCH 66 67 ENDBRANCH 31 66 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 69 ATOM 69 CB GLU A 1 6.177 1.893 2.456 0.00 0.00 +0.127 C BRANCH 69 70 ATOM 70 CG GLU A 1 7.263 0.855 2.542 0.00 0.00 +0.213 C ATOM 71 OD1 GLU A 1 7.429 -0.018 1.697 0.00 0.00 -0.276 OA ATOM 72 ND2 GLU A 1 8.061 0.947 3.642 0.00 0.00 -0.329 N ATOM 73 HD21 GLU A 1 8.763 0.233 3.786 0.00 0.00 +0.145 HD ATOM 74 HD22 GLU A 1 7.794 1.530 4.435 0.00 0.00 +0.145 HD ENDBRANCH 69 70 ENDBRANCH 11 69 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 75 ATOM 75 CB GLU A 1 5.573 3.671 7.768 0.00 0.00 +0.034 C BRANCH 75 77 ATOM 76 CD1 GLU A 1 3.730 2.935 9.355 0.00 0.00 +0.007 C ATOM 77 CG GLU A 1 5.123 2.627 8.812 0.00 0.00 -0.015 C ATOM 78 CD2 GLU A 1 5.210 1.194 8.301 0.00 0.00 +0.007 C ENDBRANCH 75 77 ENDBRANCH 6 75 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 79 ATOM 79 N GLU A 1 2.020 5.378 5.547 0.00 0.00 -0.302 N ATOM 80 H GLU A 1 2.439 4.626 5.005 0.00 0.00 +0.150 HD ATOM 81 C GLU A 1 0.652 5.538 5.499 0.00 0.00 +0.234 C ATOM 82 O GLU A 1 0.072 6.431 6.114 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 CA GLU A 1 -0.141 4.601 4.553 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 N GLU A 1 -0.201 3.207 4.978 0.00 0.00 -0.302 N ATOM 85 H GLU A 1 -1.117 2.827 5.184 0.00 0.00 +0.150 HD ATOM 86 C GLU A 1 0.828 2.304 4.886 0.00 0.00 +0.234 C ATOM 87 O GLU A 1 2.001 2.660 4.774 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 CA GLU A 1 0.401 0.826 5.109 0.00 0.00 +0.161 C BRANCH 88 89 ATOM 89 N GLU A 1 -0.946 0.633 4.535 0.00 0.00 -0.302 N ATOM 90 H GLU A 1 -1.081 1.172 3.686 0.00 0.00 +0.150 HD ATOM 91 C GLU A 1 -1.445 -0.650 4.410 0.00 0.00 +0.234 C ATOM 92 O GLU A 1 -0.811 -1.643 4.779 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA GLU A 1 -2.916 -0.798 3.927 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N GLU A 1 -3.046 -2.094 3.257 0.00 0.00 -0.302 N ATOM 95 H GLU A 1 -3.024 -2.899 3.873 0.00 0.00 +0.150 HD ATOM 96 C GLU A 1 -2.581 -2.285 1.974 0.00 0.00 +0.234 C ATOM 97 O GLU A 1 -2.030 -1.378 1.343 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA GLU A 1 -2.788 -3.685 1.341 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 N GLU A 1 -2.956 -3.443 -0.099 0.00 0.00 -0.302 N ATOM 100 H GLU A 1 -2.846 -2.478 -0.393 0.00 0.00 +0.150 HD ATOM 101 C UNK A 0 -2.894 -4.426 -1.052 0.00 0.00 +0.237 C ATOM 102 O UNK A 0 -2.603 -5.588 -0.760 0.00 0.00 -0.273 OA BRANCH 101 103 ATOM 103 C UNK A 0 -3.059 -3.948 -2.528 0.00 0.00 +0.105 C ATOM 104 C UNK A 0 -3.598 -5.120 -3.363 0.00 0.00 +0.041 C ATOM 105 C UNK A 0 -4.046 -2.776 -2.635 0.00 0.00 +0.041 C BRANCH 103 106 ATOM 106 N UNK A 0 -1.691 -3.636 -2.961 0.00 0.00 -0.300 N ATOM 107 H UNK A 0 -1.008 -4.330 -2.681 0.00 0.00 +0.150 HD ATOM 108 C UNK A 0 -1.386 -3.016 -4.155 0.00 0.00 +0.234 C ATOM 109 O UNK A 0 -2.143 -2.243 -4.738 0.00 0.00 -0.274 OA BRANCH 108 110 ATOM 110 C UNK A 0 0.041 -3.297 -4.677 0.00 0.00 +0.163 C BRANCH 110 111 ATOM 111 N UNK A 0 0.647 -4.505 -4.096 0.00 0.00 -0.302 N ATOM 112 H UNK A 0 1.510 -4.386 -3.586 0.00 0.00 +0.150 HD ATOM 113 C UNK A 0 0.223 -5.769 -4.435 0.00 0.00 +0.234 C ATOM 114 O UNK A 0 -0.686 -5.955 -5.237 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 C UNK A 0 0.984 -6.944 -3.773 0.00 0.00 +0.156 C ATOM 116 C UNK A 0 2.108 -7.391 -4.696 0.00 0.00 +0.038 C BRANCH 115 117 ATOM 117 N UNK A 0 1.523 -6.566 -2.464 0.00 0.00 -0.303 N ATOM 118 H UNK A 0 2.182 -5.802 -2.409 0.00 0.00 +0.149 HD ATOM 119 C UNK A 0 1.635 -7.344 -1.341 0.00 0.00 +0.231 C ATOM 120 O UNK A 0 2.323 -6.910 -0.415 0.00 0.00 -0.274 OA BRANCH 119 121 ATOM 121 C UNK A 0 0.820 -8.658 -1.224 0.00 0.00 +0.148 C BRANCH 121 122 ATOM 122 N UNK A 0 -0.542 -8.317 -0.759 0.00 0.00 -0.320 NA ATOM 123 H UNK A 0 -0.994 -7.657 -1.395 0.00 0.00 +0.119 HD ATOM 124 H UNK A 0 -0.484 -7.825 0.131 0.00 0.00 +0.119 HD ENDBRANCH 121 122 BRANCH 121 125 ATOM 125 C UNK A 0 1.483 -9.603 -0.216 0.00 0.00 +0.148 C BRANCH 125 126 ATOM 126 C UNK A 0 2.708 -10.225 -0.822 0.00 0.00 +0.307 C ATOM 127 O UNK A 0 3.161 -10.027 -1.938 0.00 0.00 -0.251 OA BRANCH 126 128 ATOM 128 O UNK A 0 3.301 -11.093 0.029 0.00 0.00 -0.481 OA ATOM 129 H UNK A 0 4.053 -11.466 -0.477 0.00 0.00 +0.295 HD ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 121 125 ENDBRANCH 119 121 ENDBRANCH 115 117 ENDBRANCH 113 115 ENDBRANCH 110 111 BRANCH 110 130 ATOM 130 C UNK A 0 0.899 -2.029 -4.515 0.00 0.00 +0.069 C BRANCH 130 131 ATOM 131 C UNK A 0 1.658 -1.834 -3.227 0.00 0.00 -0.020 A ATOM 132 C UNK A 0 2.828 -1.017 -3.100 0.00 0.00 +0.003 A ATOM 133 C UNK A 0 3.285 -1.124 -1.785 0.00 0.00 +0.047 A ATOM 134 C UNK A 0 4.447 -0.493 -1.331 0.00 0.00 +0.026 A ATOM 135 C UNK A 0 5.129 0.338 -2.226 0.00 0.00 +0.002 A ATOM 136 C UNK A 0 4.691 0.478 -3.539 0.00 0.00 +0.001 A ATOM 137 N UNK A 0 2.405 -1.944 -1.119 0.00 0.00 -0.360 N ATOM 138 H UNK A 0 2.461 -2.181 -0.139 0.00 0.00 +0.165 HD ATOM 139 C UNK A 0 3.550 -0.196 -3.995 0.00 0.00 +0.010 A ATOM 140 C UNK A 0 1.389 -2.329 -1.963 0.00 0.00 +0.087 A ENDBRANCH 130 131 ENDBRANCH 110 130 ENDBRANCH 108 110 ENDBRANCH 103 106 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 141 ATOM 141 CB GLU A 1 -3.974 -4.472 1.924 0.00 0.00 +0.043 C BRANCH 141 142 ATOM 142 CG GLU A 1 -5.323 -3.764 1.734 0.00 0.00 +0.123 C BRANCH 142 143 ATOM 143 CD GLU A 1 -6.319 -3.999 2.835 0.00 0.00 +0.305 C ATOM 144 OE1 GLU A 1 -7.532 -3.981 2.685 0.00 0.00 -0.251 OA BRANCH 143 145 ATOM 145 OE2 GLU A 1 -5.779 -4.134 4.061 0.00 0.00 -0.481 OA ATOM 146 HE2 GLU A 1 -6.554 -4.239 4.655 0.00 0.00 +0.295 HD ENDBRANCH 143 145 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 98 141 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 147 ATOM 147 CB GLU A 1 -3.563 0.349 3.119 0.00 0.00 +0.034 C BRANCH 147 148 ATOM 148 CG GLU A 1 -4.615 1.189 3.879 0.00 0.00 -0.015 C ATOM 149 CD2 GLU A 1 -4.038 1.923 5.088 0.00 0.00 +0.007 C ATOM 150 CD1 GLU A 1 -5.833 0.356 4.283 0.00 0.00 +0.007 C ENDBRANCH 147 148 ENDBRANCH 93 147 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 151 ATOM 151 CB GLU A 1 0.463 0.406 6.602 0.00 0.00 +0.012 C ATOM 152 CG2 GLU A 1 0.314 1.552 7.610 0.00 0.00 +0.009 C ATOM 153 CG1 GLU A 1 1.764 -0.357 6.871 0.00 0.00 +0.009 C ENDBRANCH 88 151 ENDBRANCH 86 88 ENDBRANCH 83 84 BRANCH 83 154 ATOM 154 CB GLU A 1 0.301 4.725 3.093 0.00 0.00 +0.043 C BRANCH 154 155 ATOM 155 CG GLU A 1 -0.088 6.061 2.465 0.00 0.00 +0.123 C BRANCH 155 156 ATOM 156 CD GLU A 1 0.413 6.123 1.050 0.00 0.00 +0.305 C ATOM 157 OE1 GLU A 1 1.364 6.784 0.662 0.00 0.00 -0.251 OA BRANCH 156 158 ATOM 158 OE2 GLU A 1 -0.277 5.323 0.217 0.00 0.00 -0.481 OA ATOM 159 HE2 GLU A 1 0.028 5.584 -0.679 0.00 0.00 +0.295 HD ENDBRANCH 156 158 ENDBRANCH 155 156 ENDBRANCH 154 155 ENDBRANCH 83 154 ENDBRANCH 81 83 ENDBRANCH 1 79 BRANCH 1 160 ATOM 160 CB GLU A 1 2.975 7.527 4.878 0.00 0.00 +0.152 C BRANCH 160 161 ATOM 161 CG GLU A 1 3.582 8.805 5.381 0.00 0.00 +0.307 C ATOM 162 OD1 GLU A 1 3.067 9.570 6.178 0.00 0.00 -0.251 OA BRANCH 161 163 ATOM 163 OD2 GLU A 1 4.793 9.053 4.852 0.00 0.00 -0.481 OA ATOM 164 HD2 GLU A 1 5.094 9.862 5.317 0.00 0.00 +0.295 HD ENDBRANCH 161 163 ENDBRANCH 160 161 ENDBRANCH 1 160 TORSDOF 67