REMARK Name = BDB052442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 9 4.379 -7.718 0.497 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C ARG A 9 3.355 -7.262 1.568 0.00 0.00 +0.234 C ATOM 3 N LYS A 10 3.780 -6.343 2.512 0.00 0.00 -0.302 N ATOM 4 H LYS A 10 4.581 -5.785 2.260 0.00 0.00 +0.150 HD ATOM 5 O ARG A 9 2.222 -7.758 1.591 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA LYS A 10 2.779 -5.638 3.344 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LYS A 10 2.407 -4.400 2.483 0.00 0.00 +0.234 C ATOM 8 N UNK A 11 2.940 -3.178 2.855 0.00 0.00 -0.301 N ATOM 9 H UNK A 11 3.474 -3.176 3.713 0.00 0.00 +0.150 HD ATOM 10 O LYS A 10 1.788 -4.546 1.428 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 11 3.642 -2.363 1.842 0.00 0.00 +0.184 C BRANCH 11 12 ATOM 12 C UNK A 11 2.826 -2.107 0.535 0.00 0.00 +0.236 C ATOM 13 N UNK A 11 3.419 -2.192 -0.702 0.00 0.00 -0.305 N ATOM 14 H UNK A 11 2.747 -2.157 -1.466 0.00 0.00 +0.149 HD ATOM 15 O UNK A 11 1.628 -1.796 0.578 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C UNK A 11 4.750 -1.743 -1.070 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 C UNK A 11 4.731 -0.993 -2.404 0.00 0.00 +0.231 C ATOM 18 N UNK A 11 5.717 -0.034 -2.531 0.00 0.00 -0.305 N ATOM 19 H UNK A 11 6.240 0.241 -1.714 0.00 0.00 +0.149 HD ATOM 20 O UNK A 11 3.905 -1.248 -3.279 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C UNK A 11 5.569 0.983 -3.566 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C UNK A 11 5.785 0.466 -4.988 0.00 0.00 +0.231 C ATOM 23 N UNK A 11 5.034 1.004 -6.006 0.00 0.00 -0.305 N ATOM 24 H UNK A 11 5.104 0.470 -6.863 0.00 0.00 +0.149 HD ATOM 25 O UNK A 11 6.651 -0.368 -5.257 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C UNK A 11 3.903 1.911 -5.870 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 C UNK A 11 2.627 1.148 -5.518 0.00 0.00 +0.231 C ATOM 28 N UNK A 11 1.801 1.790 -4.619 0.00 0.00 -0.303 N ATOM 29 H UNK A 11 2.097 2.654 -4.171 0.00 0.00 +0.149 HD ATOM 30 O UNK A 11 2.367 0.043 -5.995 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C UNK A 11 0.620 1.131 -4.074 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C UNK A 11 -0.585 2.091 -4.037 0.00 0.00 +0.231 C ATOM 33 O UNK A 11 -0.613 3.225 -4.520 0.00 0.00 -0.274 OA ATOM 34 N UNK A 11 -1.708 1.575 -3.439 0.00 0.00 -0.328 N ATOM 35 H UNK A 11 -1.631 0.822 -2.773 0.00 0.00 +0.145 HD ATOM 36 H UNK A 11 -2.447 2.249 -3.246 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C UNK A 11 0.936 0.519 -2.695 0.00 0.00 +0.032 C BRANCH 37 38 ATOM 38 C UNK A 11 1.135 1.561 -1.577 0.00 0.00 +0.004 C BRANCH 38 39 ATOM 39 C UNK A 11 2.482 1.386 -0.870 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C UNK A 11 2.743 2.452 0.183 0.00 0.00 +0.104 C BRANCH 40 41 ATOM 41 N UNK A 11 3.593 3.575 -0.210 0.00 0.00 -0.311 N ATOM 42 H UNK A 11 3.962 4.108 0.570 0.00 0.00 +0.149 HD ATOM 43 C UNK A 11 3.509 4.223 -1.424 0.00 0.00 +0.245 C ATOM 44 O UNK A 11 3.022 3.786 -2.458 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C UNK A 11 3.999 5.621 -1.445 0.00 0.00 +0.058 A ATOM 46 C UNK A 11 3.404 6.619 -0.646 0.00 0.00 -0.004 A ATOM 47 C UNK A 11 3.798 7.958 -0.855 0.00 0.00 +0.009 A ATOM 48 C UNK A 11 4.784 8.286 -1.794 0.00 0.00 +0.001 A ATOM 49 C UNK A 11 5.391 7.281 -2.550 0.00 0.00 +0.016 A ATOM 50 C UNK A 11 4.974 5.961 -2.384 0.00 0.00 +0.071 A BRANCH 46 51 ATOM 51 C UNK A 11 2.377 6.331 0.408 0.00 0.00 +0.004 A ATOM 52 C UNK A 11 1.000 5.843 0.090 0.00 0.00 +0.026 A ATOM 53 C UNK A 11 0.147 5.488 1.133 0.00 0.00 +0.140 A ATOM 54 C UNK A 11 -1.121 4.954 0.891 0.00 0.00 +0.092 A ATOM 55 C UNK A 11 -1.558 4.778 -0.410 0.00 0.00 +0.120 A ATOM 56 C UNK A 11 -0.750 5.133 -1.474 0.00 0.00 +0.046 A ATOM 57 O UNK A 11 0.483 5.644 2.446 0.00 0.00 -0.455 OA ATOM 58 C UNK A 11 1.727 6.138 2.781 0.00 0.00 +0.140 A ATOM 59 C UNK A 11 2.011 6.302 4.085 0.00 0.00 +0.097 A ATOM 60 C UNK A 11 3.319 6.814 4.520 0.00 0.00 +0.183 A ATOM 61 O UNK A 11 3.546 7.071 5.694 0.00 0.00 -0.288 OA ATOM 62 C UNK A 11 4.348 7.014 3.481 0.00 0.00 +0.051 A ATOM 63 C UNK A 11 4.056 6.844 2.180 0.00 0.00 +0.016 A ATOM 64 C UNK A 11 0.519 5.683 -1.222 0.00 0.00 +0.016 A ATOM 65 C UNK A 11 2.711 6.442 1.726 0.00 0.00 +0.026 A BRANCH 55 66 ATOM 66 O UNK A 11 -2.821 4.283 -0.593 0.00 0.00 -0.507 OA ATOM 67 H UNK A 11 -2.885 3.878 -1.487 0.00 0.00 +0.292 HD ENDBRANCH 55 66 ENDBRANCH 46 51 BRANCH 50 68 ATOM 68 C UNK A 11 5.660 4.909 -3.151 0.00 0.00 +0.338 C ATOM 69 O UNK A 11 6.402 4.104 -2.620 0.00 0.00 -0.245 OA BRANCH 68 70 ATOM 70 O UNK A 11 5.400 4.973 -4.470 0.00 0.00 -0.477 OA ATOM 71 H UNK A 11 4.732 5.645 -4.717 0.00 0.00 +0.295 HD ENDBRANCH 68 70 ENDBRANCH 50 68 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 31 37 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 72 ATOM 72 C UNK A 11 5.072 -2.904 1.718 0.00 0.00 +0.187 C BRANCH 72 73 ATOM 73 O UNK A 11 5.655 -3.072 3.024 0.00 0.00 -0.393 OA ATOM 74 H UNK A 11 6.632 -3.074 2.875 0.00 0.00 +0.209 HD ENDBRANCH 72 73 ENDBRANCH 11 72 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 75 ATOM 75 CB LYS A 10 3.360 -5.404 4.750 0.00 0.00 +0.032 C BRANCH 75 76 ATOM 76 CG LYS A 10 2.418 -4.724 5.752 0.00 0.00 +0.003 C BRANCH 76 77 ATOM 77 CD LYS A 10 1.234 -5.597 6.185 0.00 0.00 +0.015 C BRANCH 77 78 ATOM 78 CE LYS A 10 0.311 -4.909 7.196 0.00 0.00 +0.077 C BRANCH 78 79 ATOM 79 NZ LYS A 10 0.976 -4.683 8.474 0.00 0.00 -0.330 NA ATOM 80 HZ1 LYS A 10 1.641 -3.916 8.376 0.00 0.00 +0.118 HD ATOM 81 HZ2 LYS A 10 0.283 -4.356 9.153 0.00 0.00 +0.118 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 6 75 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 83 ATOM 82 C LEU A 8 3.536 -6.577 -1.585 0.00 0.00 +0.234 C ATOM 83 N ARG A 9 3.679 -7.717 -0.799 0.00 0.00 -0.302 N ATOM 84 H ARG A 9 2.943 -8.417 -0.884 0.00 0.00 +0.150 HD ATOM 85 O LEU A 8 4.048 -5.493 -1.305 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 CA LEU A 8 2.700 -6.819 -2.858 0.00 0.00 +0.159 C BRANCH 86 88 ATOM 87 C HIS A 7 0.564 -5.558 -2.361 0.00 0.00 +0.234 C ATOM 88 N LEU A 8 1.281 -6.735 -2.499 0.00 0.00 -0.302 N ATOM 89 H LEU A 8 0.810 -7.609 -2.303 0.00 0.00 +0.150 HD ATOM 90 O HIS A 7 1.050 -4.439 -2.492 0.00 0.00 -0.274 OA BRANCH 87 91 ATOM 91 CA HIS A 7 -0.929 -5.778 -2.020 0.00 0.00 +0.165 C BRANCH 91 93 ATOM 92 C VAL A 6 -2.243 -3.612 -1.832 0.00 0.00 +0.234 C ATOM 93 N HIS A 7 -1.432 -4.595 -1.299 0.00 0.00 -0.302 N ATOM 94 H HIS A 7 -0.828 -4.303 -0.535 0.00 0.00 +0.150 HD ATOM 95 O VAL A 6 -2.688 -3.658 -2.975 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 CA VAL A 6 -2.539 -2.405 -0.881 0.00 0.00 +0.161 C BRANCH 96 98 ATOM 97 C GLU A 5 -4.820 -1.815 -1.744 0.00 0.00 +0.234 C ATOM 98 N VAL A 6 -3.512 -1.481 -1.496 0.00 0.00 -0.302 N ATOM 99 H VAL A 6 -3.113 -0.832 -2.150 0.00 0.00 +0.150 HD ATOM 100 O GLU A 5 -5.321 -2.887 -1.421 0.00 0.00 -0.274 OA BRANCH 97 101 ATOM 101 CA GLU A 5 -5.671 -0.736 -2.475 0.00 0.00 +0.159 C BRANCH 101 103 ATOM 102 C ALA A 4 -4.894 1.647 -1.971 0.00 0.00 +0.234 C ATOM 103 N GLU A 5 -4.944 0.518 -2.753 0.00 0.00 -0.302 N ATOM 104 H GLU A 5 -4.171 0.455 -3.405 0.00 0.00 +0.150 HD ATOM 105 O ALA A 4 -3.929 2.408 -2.127 0.00 0.00 -0.274 OA BRANCH 102 106 ATOM 106 CA ALA A 4 -6.053 1.982 -1.003 0.00 0.00 +0.156 C ATOM 107 CB ALA A 4 -7.178 2.667 -1.755 0.00 0.00 +0.038 C BRANCH 106 109 ATOM 108 C ARG A 3 -5.580 2.460 1.383 0.00 0.00 +0.234 C ATOM 109 N ALA A 4 -5.547 2.849 0.055 0.00 0.00 -0.303 N ATOM 110 H ALA A 4 -4.877 3.575 -0.200 0.00 0.00 +0.149 HD ATOM 111 O ARG A 3 -6.221 1.482 1.756 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 CA ARG A 3 -4.598 3.249 2.282 0.00 0.00 +0.159 C BRANCH 112 114 ATOM 113 C ALA A 2 -5.881 5.311 2.899 0.00 0.00 +0.234 C ATOM 114 N ARG A 3 -4.824 4.697 2.248 0.00 0.00 -0.302 N ATOM 115 H ARG A 3 -4.021 5.292 2.035 0.00 0.00 +0.150 HD ATOM 116 O ALA A 2 -6.847 4.678 3.316 0.00 0.00 -0.274 OA BRANCH 113 117 ATOM 117 CA ALA A 2 -5.666 6.818 3.205 0.00 0.00 +0.156 C ATOM 118 CB ALA A 2 -6.890 7.433 3.878 0.00 0.00 +0.038 C BRANCH 117 120 ATOM 119 C SER A 1 -3.972 7.697 1.601 0.00 0.00 +0.236 C ATOM 120 N ALA A 2 -5.271 7.628 2.054 0.00 0.00 -0.303 N ATOM 121 H ALA A 2 -5.996 8.059 1.482 0.00 0.00 +0.149 HD ATOM 122 O SER A 1 -3.137 6.886 1.990 0.00 0.00 -0.274 OA BRANCH 119 123 ATOM 123 CA SER A 1 -3.735 8.671 0.431 0.00 0.00 +0.184 C BRANCH 123 125 ATOM 124 C UNK A 0 -5.298 10.602 -0.217 0.00 0.00 +0.231 C ATOM 125 N SER A 1 -4.519 9.897 0.638 0.00 0.00 -0.301 N ATOM 126 H SER A 1 -4.442 10.319 1.562 0.00 0.00 +0.150 HD ATOM 127 O UNK A 0 -5.939 11.561 0.219 0.00 0.00 -0.274 OA BRANCH 124 128 ATOM 128 C UNK A 0 -5.449 10.172 -1.671 0.00 0.00 +0.200 C BRANCH 128 131 ATOM 129 C UNK A 0 -8.815 8.480 -1.815 0.00 0.00 +0.109 C ATOM 130 C UNK A 0 -7.331 8.611 -1.611 0.00 0.00 +0.210 C ATOM 131 N UNK A 0 -6.845 9.865 -1.906 0.00 0.00 -0.307 N ATOM 132 H UNK A 0 -7.490 10.645 -1.843 0.00 0.00 +0.149 HD ATOM 133 O UNK A 0 -6.622 7.673 -1.260 0.00 0.00 -0.276 OA ENDBRANCH 128 131 ENDBRANCH 124 128 ENDBRANCH 123 125 BRANCH 123 134 ATOM 134 CB SER A 1 -2.245 8.989 0.262 0.00 0.00 +0.187 C BRANCH 134 135 ATOM 135 OG SER A 1 -1.794 9.850 1.308 0.00 0.00 -0.393 OA ATOM 136 H SER A 1 -0.827 9.917 1.231 0.00 0.00 +0.209 HD ENDBRANCH 134 135 ENDBRANCH 123 134 ENDBRANCH 119 123 ENDBRANCH 117 120 ENDBRANCH 113 117 ENDBRANCH 112 114 BRANCH 112 137 ATOM 137 CB ARG A 3 -4.415 2.713 3.714 0.00 0.00 +0.033 C BRANCH 137 138 ATOM 138 CG ARG A 3 -4.120 1.203 3.752 0.00 0.00 +0.023 C BRANCH 138 139 ATOM 139 CD ARG A 3 -3.290 0.773 4.954 0.00 0.00 +0.115 C BRANCH 139 140 ATOM 140 NE ARG A 3 -1.874 0.897 4.637 0.00 0.00 -0.356 N ATOM 141 HE ARG A 3 -1.627 1.802 4.263 0.00 0.00 +0.162 HD BRANCH 140 142 ATOM 142 CZ ARG A 3 -0.928 0.394 5.457 0.00 0.00 +0.188 C ATOM 143 NH1 ARG A 3 -1.154 -0.261 6.541 0.00 0.00 -0.269 NA ATOM 144 HH1 ARG A 3 -0.261 -0.447 6.996 0.00 0.00 +0.190 HD BRANCH 142 145 ATOM 145 NH2 ARG A 3 0.319 0.623 4.998 0.00 0.00 -0.370 N ATOM 146 HH21 ARG A 3 0.997 -0.043 5.357 0.00 0.00 +0.159 HD ATOM 147 HH22 ARG A 3 0.340 0.622 3.979 0.00 0.00 +0.159 HD ENDBRANCH 142 145 ENDBRANCH 140 142 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 112 137 ENDBRANCH 108 112 ENDBRANCH 106 109 ENDBRANCH 102 106 ENDBRANCH 101 103 BRANCH 101 148 ATOM 148 CB GLU A 5 -6.215 -1.330 -3.794 0.00 0.00 +0.043 C BRANCH 148 149 ATOM 149 CG GLU A 5 -7.671 -0.952 -4.042 0.00 0.00 +0.123 C BRANCH 149 150 ATOM 150 CD GLU A 5 -8.595 -1.698 -3.115 0.00 0.00 +0.305 C ATOM 151 OE1 GLU A 5 -8.904 -2.874 -3.203 0.00 0.00 -0.251 OA BRANCH 150 152 ATOM 152 OE2 GLU A 5 -9.036 -0.935 -2.098 0.00 0.00 -0.481 OA ATOM 153 HE2 GLU A 5 -9.564 -1.552 -1.544 0.00 0.00 +0.295 HD ENDBRANCH 150 152 ENDBRANCH 149 150 ENDBRANCH 148 149 ENDBRANCH 101 148 ENDBRANCH 97 101 ENDBRANCH 96 98 BRANCH 96 154 ATOM 154 CB VAL A 6 -2.800 -2.764 0.609 0.00 0.00 +0.012 C ATOM 155 CG2 VAL A 6 -3.846 -3.846 0.885 0.00 0.00 +0.009 C ATOM 156 CG1 VAL A 6 -3.111 -1.530 1.464 0.00 0.00 +0.009 C ENDBRANCH 96 154 ENDBRANCH 92 96 ENDBRANCH 91 93 BRANCH 91 157 ATOM 157 CB HIS A 7 -1.734 -6.221 -3.266 0.00 0.00 +0.086 C BRANCH 157 158 ATOM 158 CG HIS A 7 -1.513 -7.649 -3.667 0.00 0.00 +0.038 A ATOM 159 ND1 HIS A 7 -2.315 -8.680 -3.243 0.00 0.00 -0.348 N ATOM 160 HD1 HIS A 7 -3.172 -8.594 -2.710 0.00 0.00 +0.166 HD ATOM 161 CE1 HIS A 7 -1.806 -9.832 -3.766 0.00 0.00 +0.196 A ATOM 162 NE2 HIS A 7 -0.719 -9.612 -4.466 0.00 0.00 -0.244 NA ATOM 163 CD2 HIS A 7 -0.573 -8.248 -4.481 0.00 0.00 +0.133 A ENDBRANCH 157 158 ENDBRANCH 91 157 ENDBRANCH 87 91 ENDBRANCH 86 88 BRANCH 86 164 ATOM 164 CB LEU A 8 3.089 -5.935 -4.054 0.00 0.00 +0.034 C BRANCH 164 165 ATOM 165 CG LEU A 8 4.354 -6.365 -4.829 0.00 0.00 -0.015 C ATOM 166 CD2 LEU A 8 4.188 -7.723 -5.516 0.00 0.00 +0.007 C ATOM 167 CD1 LEU A 8 5.627 -6.353 -3.979 0.00 0.00 +0.007 C ENDBRANCH 164 165 ENDBRANCH 86 164 ENDBRANCH 82 86 ENDBRANCH 1 83 BRANCH 1 168 ATOM 168 CB ARG A 9 5.737 -7.006 0.394 0.00 0.00 +0.033 C BRANCH 168 169 ATOM 169 CG ARG A 9 6.759 -7.401 1.468 0.00 0.00 +0.023 C BRANCH 169 170 ATOM 170 CD ARG A 9 8.022 -6.537 1.331 0.00 0.00 +0.115 C BRANCH 170 171 ATOM 171 NE ARG A 9 7.677 -5.165 1.640 0.00 0.00 -0.356 N ATOM 172 HE ARG A 9 7.269 -5.071 2.563 0.00 0.00 +0.162 HD BRANCH 171 173 ATOM 173 CZ ARG A 9 8.461 -4.097 1.400 0.00 0.00 +0.188 C ATOM 174 NH1 ARG A 9 8.388 -3.086 2.204 0.00 0.00 -0.269 NA ATOM 175 HH1 ARG A 9 9.101 -2.404 1.919 0.00 0.00 +0.190 HD BRANCH 173 176 ATOM 176 NH2 ARG A 9 9.281 -4.152 0.341 0.00 0.00 -0.370 N ATOM 177 HH21 ARG A 9 8.857 -4.585 -0.475 0.00 0.00 +0.159 HD ATOM 178 HH22 ARG A 9 9.734 -3.282 0.082 0.00 0.00 +0.159 HD ENDBRANCH 173 176 ENDBRANCH 171 173 ENDBRANCH 170 171 ENDBRANCH 169 170 ENDBRANCH 168 169 ENDBRANCH 1 168 TORSDOF 72