REMARK Name = BDB058220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 9 5.682 -2.701 0.796 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C HIS A 8 4.141 -1.335 -0.714 0.00 0.00 +0.234 C ATOM 3 N HIS A 9 5.329 -1.979 -0.449 0.00 0.00 -0.302 N ATOM 4 H HIS A 9 6.098 -1.906 -1.114 0.00 0.00 +0.150 HD ATOM 5 O HIS A 8 3.141 -1.471 -0.011 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA HIS A 8 4.179 -0.435 -1.979 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LEU A 7 2.735 0.743 -3.588 0.00 0.00 +0.234 C ATOM 8 N HIS A 8 2.880 0.125 -2.360 0.00 0.00 -0.302 N ATOM 9 H HIS A 8 2.171 0.304 -1.642 0.00 0.00 +0.150 HD ATOM 10 O LEU A 7 3.560 0.564 -4.486 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA LEU A 7 1.434 1.565 -3.789 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C ILE A 6 -0.099 2.999 -2.516 0.00 0.00 +0.234 C ATOM 13 N LEU A 7 1.166 2.466 -2.656 0.00 0.00 -0.302 N ATOM 14 H LEU A 7 1.953 2.966 -2.254 0.00 0.00 +0.150 HD ATOM 15 O ILE A 6 -1.078 2.516 -3.096 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA ILE A 6 -0.233 4.252 -1.614 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 N ILE A 6 -1.339 4.993 -2.209 0.00 0.00 -0.302 N ATOM 18 H ILE A 6 -2.239 4.502 -2.208 0.00 0.00 +0.150 HD ATOM 19 C PRO A 5 -1.140 5.811 -3.304 0.00 0.00 +0.234 C ATOM 20 O PRO A 5 -0.026 6.109 -3.721 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PRO A 5 -2.452 6.189 -4.029 0.00 0.00 +0.162 C ATOM 22 N PRO A 5 -3.470 6.770 -3.129 0.00 0.00 -0.288 N ATOM 23 C LEU A 4 -4.276 5.972 -2.353 0.00 0.00 +0.237 C ATOM 24 O LEU A 4 -4.020 4.769 -2.199 0.00 0.00 -0.274 OA ATOM 25 CD PRO A 5 -3.735 8.153 -3.482 0.00 0.00 +0.109 C ATOM 26 CG PRO A 5 -2.560 8.554 -4.362 0.00 0.00 +0.021 C ATOM 27 CB PRO A 5 -2.244 7.264 -5.103 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 CA LEU A 4 -5.579 6.561 -1.745 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LEU A 4 -6.640 5.693 -2.268 0.00 0.00 -0.302 N ATOM 30 H LEU A 4 -7.541 6.014 -1.899 0.00 0.00 +0.150 HD ATOM 31 C GLN A 3 -6.788 5.713 -3.656 0.00 0.00 +0.234 C ATOM 32 O GLN A 3 -6.947 6.769 -4.264 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA GLN A 3 -6.824 4.321 -4.316 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N GLN A 3 -5.970 3.383 -3.588 0.00 0.00 -0.302 N ATOM 35 H GLN A 3 -5.391 3.777 -2.841 0.00 0.00 +0.150 HD ATOM 36 C LEU A 2 -5.507 2.199 -4.136 0.00 0.00 +0.234 C ATOM 37 O LEU A 2 -5.750 1.865 -5.291 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 CA LEU A 2 -4.585 1.406 -3.172 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 N LEU A 2 -5.088 1.590 -1.807 0.00 0.00 -0.303 N ATOM 40 H LEU A 2 -5.925 2.147 -1.676 0.00 0.00 +0.149 HD ATOM 41 C SER A 1 -4.391 1.306 -0.654 0.00 0.00 +0.233 C ATOM 42 O SER A 1 -3.391 0.594 -0.599 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA SER A 1 -4.993 2.045 0.562 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N SER A 1 -6.482 1.988 0.492 0.00 0.00 -0.318 NA ATOM 45 H1 SER A 1 -6.728 1.001 0.646 0.00 0.00 +0.119 HD ATOM 46 H2 SER A 1 -6.855 2.457 1.323 0.00 0.00 +0.119 HD ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 CB SER A 1 -4.457 1.494 1.889 0.00 0.00 +0.183 C BRANCH 47 48 ATOM 48 OG SER A 1 -5.091 0.255 2.221 0.00 0.00 -0.393 OA ATOM 49 H SER A 1 -4.726 -0.021 3.081 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 50 ATOM 50 CB LEU A 2 -4.537 -0.074 -3.575 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 CG LEU A 2 -3.464 -0.360 -4.640 0.00 0.00 -0.015 C ATOM 52 CD2 LEU A 2 -3.860 -1.517 -5.554 0.00 0.00 +0.007 C ATOM 53 CD1 LEU A 2 -2.112 -0.673 -3.984 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 54 ATOM 54 CB GLN A 3 -8.258 3.789 -4.486 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 CG GLN A 3 -8.900 3.250 -3.202 0.00 0.00 +0.098 C BRANCH 55 56 ATOM 56 CD GLN A 3 -9.548 4.319 -2.350 0.00 0.00 +0.211 C ATOM 57 OE1 GLN A 3 -9.625 5.506 -2.647 0.00 0.00 -0.276 OA ATOM 58 NE2 GLN A 3 -10.044 3.869 -1.165 0.00 0.00 -0.329 N ATOM 59 HE21 GLN A 3 -10.639 4.506 -0.645 0.00 0.00 +0.145 HD ATOM 60 HE22 GLN A 3 -10.180 2.881 -0.992 0.00 0.00 +0.145 HD ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 33 54 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 61 ATOM 61 CB LEU A 4 -5.428 6.490 -0.216 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 CG LEU A 4 -6.549 7.067 0.669 0.00 0.00 -0.015 C ATOM 63 CD2 LEU A 4 -7.055 8.424 0.198 0.00 0.00 +0.007 C ATOM 64 CD1 LEU A 4 -7.708 6.094 0.883 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 28 61 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 65 ATOM 65 CB ILE A 6 -0.541 3.865 -0.150 0.00 0.00 +0.015 C ATOM 66 CG2 ILE A 6 0.766 3.697 0.615 0.00 0.00 +0.010 C BRANCH 65 68 ATOM 67 CD1 ILE A 6 -0.932 6.267 0.759 0.00 0.00 +0.004 C ATOM 68 CG1 ILE A 6 -1.462 4.845 0.617 0.00 0.00 +0.002 C ENDBRANCH 65 68 ENDBRANCH 16 65 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 69 ATOM 69 CB LEU A 7 1.471 2.390 -5.101 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 CG LEU A 7 0.534 1.859 -6.205 0.00 0.00 -0.015 C ATOM 71 CD2 LEU A 7 0.975 0.497 -6.731 0.00 0.00 +0.007 C ATOM 72 CD1 LEU A 7 0.482 2.868 -7.362 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 11 69 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 73 ATOM 73 CB HIS A 8 5.258 0.670 -1.818 0.00 0.00 +0.086 C BRANCH 73 74 ATOM 74 CG HIS A 8 4.792 1.868 -1.057 0.00 0.00 +0.038 A ATOM 75 ND1 HIS A 8 4.294 1.827 0.220 0.00 0.00 -0.348 N ATOM 76 HD1 HIS A 8 4.171 1.012 0.818 0.00 0.00 +0.166 HD ATOM 77 CE1 HIS A 8 3.997 3.111 0.579 0.00 0.00 +0.196 A ATOM 78 NE2 HIS A 8 4.229 3.960 -0.394 0.00 0.00 -0.244 NA ATOM 79 CD2 HIS A 8 4.742 3.200 -1.410 0.00 0.00 +0.133 A ENDBRANCH 73 74 ENDBRANCH 6 73 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 80 ATOM 80 C HIS A 9 7.221 -2.804 0.762 0.00 0.00 +0.234 C ATOM 81 N ALA A 10 7.949 -2.989 1.893 0.00 0.00 -0.303 N ATOM 82 H ALA A 10 8.956 -2.979 1.727 0.00 0.00 +0.149 HD ATOM 83 O HIS A 9 7.813 -2.745 -0.323 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 CA ALA A 10 7.563 -3.064 3.304 0.00 0.00 +0.156 C ATOM 85 CB ALA A 10 7.537 -4.518 3.754 0.00 0.00 +0.038 C BRANCH 84 86 ATOM 86 C ALA A 10 8.627 -2.310 4.134 0.00 0.00 +0.234 C ATOM 87 N TYR A 11 8.417 -2.035 5.458 0.00 0.00 -0.302 N ATOM 88 H TYR A 11 9.194 -1.507 5.852 0.00 0.00 +0.150 HD ATOM 89 O ALA A 10 9.714 -2.000 3.640 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 CA TYR A 11 7.136 -1.854 6.143 0.00 0.00 +0.163 C BRANCH 90 91 ATOM 91 C TYR A 11 6.689 -0.394 5.898 0.00 0.00 +0.234 C ATOM 92 N LEU A 12 5.714 -0.279 4.938 0.00 0.00 -0.302 N ATOM 93 H LEU A 12 5.225 -1.107 4.619 0.00 0.00 +0.150 HD ATOM 94 O TYR A 11 7.217 0.582 6.418 0.00 0.00 -0.274 OA BRANCH 92 95 ATOM 95 CA LEU A 12 5.257 1.010 4.387 0.00 0.00 +0.159 C BRANCH 95 96 ATOM 96 C LEU A 12 4.023 0.565 3.570 0.00 0.00 +0.237 C ATOM 97 N PRO A 13 2.827 0.452 4.254 0.00 0.00 -0.288 N ATOM 98 CA PRO A 13 1.815 -0.512 3.823 0.00 0.00 +0.162 C ATOM 99 CB PRO A 13 0.962 -0.717 5.077 0.00 0.00 +0.033 C ATOM 100 CG PRO A 13 1.053 0.638 5.777 0.00 0.00 +0.021 C ATOM 101 CD PRO A 13 2.507 1.020 5.558 0.00 0.00 +0.109 C ATOM 102 O LEU A 12 4.157 0.098 2.433 0.00 0.00 -0.274 OA BRANCH 98 103 ATOM 103 C PRO A 13 0.972 -0.064 2.611 0.00 0.00 +0.234 C ATOM 104 N SER A 14 0.070 -1.005 2.176 0.00 0.00 -0.301 N ATOM 105 H SER A 14 -0.049 -1.859 2.713 0.00 0.00 +0.150 HD ATOM 106 O PRO A 13 1.075 1.028 2.062 0.00 0.00 -0.274 OA BRANCH 104 107 ATOM 107 CA SER A 14 -0.842 -0.864 1.022 0.00 0.00 +0.184 C BRANCH 107 108 ATOM 108 C SER A 14 -1.807 -2.062 1.146 0.00 0.00 +0.236 C ATOM 109 N TYR A 15 -2.946 -2.054 0.361 0.00 0.00 -0.302 N ATOM 110 H TYR A 15 -3.154 -1.134 -0.049 0.00 0.00 +0.150 HD ATOM 111 O SER A 14 -1.565 -2.978 1.938 0.00 0.00 -0.274 OA BRANCH 109 112 ATOM 112 CA TYR A 15 -4.125 -2.756 0.917 0.00 0.00 +0.163 C BRANCH 112 113 ATOM 113 C TYR A 15 -3.998 -4.295 1.022 0.00 0.00 +0.234 C ATOM 114 N GLY A 16 -3.179 -4.871 0.079 0.00 0.00 -0.305 N ATOM 115 H GLY A 16 -2.722 -4.258 -0.586 0.00 0.00 +0.149 HD ATOM 116 O TYR A 15 -4.690 -4.942 1.808 0.00 0.00 -0.274 OA BRANCH 114 117 ATOM 117 CA GLY A 16 -3.212 -6.300 -0.207 0.00 0.00 +0.200 C BRANCH 117 118 ATOM 118 C GLY A 16 -1.848 -6.978 -0.041 0.00 0.00 +0.231 C ATOM 119 N GLY A 17 -0.918 -6.260 0.669 0.00 0.00 -0.305 N ATOM 120 H GLY A 17 -1.177 -5.335 1.009 0.00 0.00 +0.149 HD ATOM 121 O GLY A 16 -1.613 -8.108 -0.469 0.00 0.00 -0.274 OA BRANCH 119 122 ATOM 122 CA GLY A 17 0.420 -6.760 0.861 0.00 0.00 +0.200 C BRANCH 122 123 ATOM 123 C GLY A 17 1.240 -6.513 -0.408 0.00 0.00 +0.231 C ATOM 124 N TYR A 18 1.600 -7.664 -1.070 0.00 0.00 -0.301 N ATOM 125 H TYR A 18 1.253 -8.550 -0.721 0.00 0.00 +0.150 HD ATOM 126 O GLY A 17 1.502 -5.386 -0.819 0.00 0.00 -0.274 OA BRANCH 124 127 ATOM 127 CA TYR A 18 2.340 -7.675 -2.339 0.00 0.00 +0.186 C BRANCH 127 128 ATOM 128 C TYR A 18 3.796 -7.258 -2.109 0.00 0.00 +0.326 C ATOM 129 O TYR A 18 4.427 -7.389 -1.066 0.00 0.00 -0.249 OA BRANCH 128 130 ATOM 130 OXT TYR A 18 4.436 -6.844 -3.221 0.00 0.00 -0.479 OA ATOM 131 HXT TYR A 18 5.368 -6.730 -2.940 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 127 128 BRANCH 127 132 ATOM 132 CB TYR A 18 1.613 -6.897 -3.456 0.00 0.00 +0.069 C BRANCH 132 133 ATOM 133 CG TYR A 18 1.602 -7.655 -4.767 0.00 0.00 -0.045 A ATOM 134 CD2 TYR A 18 0.765 -8.771 -4.931 0.00 0.00 +0.007 A ATOM 135 CE2 TYR A 18 0.780 -9.502 -6.120 0.00 0.00 +0.045 A ATOM 136 CZ TYR A 18 1.630 -9.124 -7.149 0.00 0.00 +0.117 A ATOM 137 CE1 TYR A 18 2.463 -8.016 -7.012 0.00 0.00 +0.045 A ATOM 138 CD1 TYR A 18 2.449 -7.286 -5.816 0.00 0.00 +0.007 A BRANCH 136 139 ATOM 139 OH TYR A 18 1.613 -9.866 -8.293 0.00 0.00 -0.507 OA ATOM 140 HH TYR A 18 2.289 -9.519 -8.897 0.00 0.00 +0.292 HD ENDBRANCH 136 139 ENDBRANCH 132 133 ENDBRANCH 127 132 ENDBRANCH 124 127 ENDBRANCH 122 123 ENDBRANCH 119 122 ENDBRANCH 117 118 ENDBRANCH 114 117 ENDBRANCH 112 113 BRANCH 112 141 ATOM 141 CB TYR A 15 -5.439 -2.387 0.190 0.00 0.00 +0.067 C BRANCH 141 142 ATOM 142 CG TYR A 15 -5.877 -3.293 -0.944 0.00 0.00 -0.045 A ATOM 143 CD2 TYR A 15 -7.048 -4.051 -0.815 0.00 0.00 +0.007 A ATOM 144 CE2 TYR A 15 -7.455 -4.919 -1.830 0.00 0.00 +0.045 A ATOM 145 CZ TYR A 15 -6.692 -5.030 -2.985 0.00 0.00 +0.117 A ATOM 146 CE1 TYR A 15 -5.529 -4.283 -3.138 0.00 0.00 +0.045 A ATOM 147 CD1 TYR A 15 -5.125 -3.414 -2.118 0.00 0.00 +0.007 A BRANCH 145 148 ATOM 148 OH TYR A 15 -7.120 -5.893 -3.947 0.00 0.00 -0.507 OA ATOM 149 HH TYR A 15 -6.480 -5.887 -4.678 0.00 0.00 +0.292 HD ENDBRANCH 145 148 ENDBRANCH 141 142 ENDBRANCH 112 141 ENDBRANCH 109 112 ENDBRANCH 107 108 BRANCH 107 150 ATOM 150 CB SER A 14 -0.106 -0.889 -0.318 0.00 0.00 +0.187 C BRANCH 150 151 ATOM 151 OG SER A 14 0.674 0.293 -0.541 0.00 0.00 -0.393 OA ATOM 152 H SER A 14 0.897 0.669 0.340 0.00 0.00 +0.209 HD ENDBRANCH 150 151 ENDBRANCH 107 150 ENDBRANCH 104 107 ENDBRANCH 98 103 ENDBRANCH 95 96 BRANCH 95 153 ATOM 153 CB LEU A 12 6.339 1.643 3.491 0.00 0.00 +0.034 C BRANCH 153 154 ATOM 154 CG LEU A 12 6.969 2.923 4.082 0.00 0.00 -0.015 C ATOM 155 CD2 LEU A 12 6.000 4.106 4.036 0.00 0.00 +0.007 C ATOM 156 CD1 LEU A 12 8.249 3.268 3.314 0.00 0.00 +0.007 C ENDBRANCH 153 154 ENDBRANCH 95 153 ENDBRANCH 92 95 ENDBRANCH 90 91 BRANCH 90 157 ATOM 157 CB TYR A 11 7.168 -2.200 7.644 0.00 0.00 +0.067 C BRANCH 157 158 ATOM 158 CG TYR A 11 8.343 -1.710 8.459 0.00 0.00 -0.045 A ATOM 159 CD2 TYR A 11 8.304 -0.468 9.099 0.00 0.00 +0.007 A ATOM 160 CE2 TYR A 11 9.376 -0.029 9.880 0.00 0.00 +0.045 A ATOM 161 CZ TYR A 11 10.493 -0.845 10.026 0.00 0.00 +0.117 A ATOM 162 CE1 TYR A 11 10.554 -2.079 9.391 0.00 0.00 +0.045 A ATOM 163 CD1 TYR A 11 9.483 -2.512 8.608 0.00 0.00 +0.007 A BRANCH 161 164 ATOM 164 OH TYR A 11 11.558 -0.462 10.784 0.00 0.00 -0.507 OA ATOM 165 HH TYR A 11 11.418 0.457 11.071 0.00 0.00 +0.292 HD ENDBRANCH 161 164 ENDBRANCH 157 158 ENDBRANCH 90 157 ENDBRANCH 87 90 ENDBRANCH 84 86 ENDBRANCH 81 84 ENDBRANCH 1 80 BRANCH 1 166 ATOM 166 CB HIS A 9 5.062 -4.107 0.847 0.00 0.00 +0.086 C BRANCH 166 167 ATOM 167 CG HIS A 9 3.941 -4.201 1.832 0.00 0.00 +0.038 A ATOM 168 ND1 HIS A 9 2.693 -3.695 1.563 0.00 0.00 -0.348 N ATOM 169 HD1 HIS A 9 2.422 -3.193 0.716 0.00 0.00 +0.166 HD ATOM 170 CE1 HIS A 9 1.891 -4.003 2.623 0.00 0.00 +0.196 A ATOM 171 NE2 HIS A 9 2.564 -4.585 3.591 0.00 0.00 -0.244 NA ATOM 172 CD2 HIS A 9 3.828 -4.761 3.086 0.00 0.00 +0.133 A ENDBRANCH 166 167 ENDBRANCH 1 166 TORSDOF 65