REMARK Name = BDB058207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 9 -1.663 -0.052 -4.287 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 9 -0.630 -0.861 -3.581 0.00 0.00 -0.302 N ATOM 3 H HIS A 9 -1.049 -1.055 -2.673 0.00 0.00 +0.150 HD ATOM 4 C HIS A 8 -0.298 -2.132 -4.004 0.00 0.00 +0.234 C ATOM 5 O HIS A 8 -0.850 -3.090 -3.468 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA HIS A 8 0.931 -2.280 -4.919 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N HIS A 8 1.980 -2.877 -4.089 0.00 0.00 -0.302 N ATOM 8 H HIS A 8 1.766 -3.742 -3.598 0.00 0.00 +0.150 HD ATOM 9 C LEU A 7 3.310 -2.533 -4.182 0.00 0.00 +0.234 C ATOM 10 O LEU A 7 3.705 -1.590 -4.869 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA LEU A 7 4.262 -3.530 -3.479 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 7 3.539 -4.043 -2.303 0.00 0.00 -0.302 N ATOM 13 H LEU A 7 3.260 -3.310 -1.656 0.00 0.00 +0.150 HD ATOM 14 C ILE A 6 3.606 -5.298 -1.738 0.00 0.00 +0.234 C ATOM 15 O ILE A 6 4.122 -6.271 -2.279 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ILE A 6 2.758 -5.450 -0.443 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 N ILE A 6 2.835 -4.195 0.341 0.00 0.00 -0.302 N ATOM 18 H ILE A 6 2.004 -3.929 0.859 0.00 0.00 +0.150 HD ATOM 19 C PRO A 5 4.039 -3.854 0.937 0.00 0.00 +0.234 C ATOM 20 O PRO A 5 5.065 -4.513 0.775 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PRO A 5 4.014 -2.579 1.807 0.00 0.00 +0.162 C ATOM 22 N PRO A 5 4.510 -2.958 3.131 0.00 0.00 -0.288 N ATOM 23 C LEU A 4 3.657 -3.339 4.138 0.00 0.00 +0.237 C ATOM 24 O LEU A 4 2.441 -3.096 4.068 0.00 0.00 -0.274 OA ATOM 25 CD PRO A 5 5.862 -2.463 3.335 0.00 0.00 +0.109 C ATOM 26 CG PRO A 5 5.896 -1.204 2.486 0.00 0.00 +0.021 C ATOM 27 CB PRO A 5 5.030 -1.556 1.280 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 CA LEU A 4 4.249 -4.138 5.334 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LEU A 4 3.237 -4.077 6.388 0.00 0.00 -0.302 N ATOM 30 H LEU A 4 2.330 -4.464 6.154 0.00 0.00 +0.150 HD ATOM 31 C GLN A 3 3.211 -3.074 7.330 0.00 0.00 +0.234 C ATOM 32 O GLN A 3 4.187 -2.370 7.579 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA GLN A 3 1.806 -2.832 7.922 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N GLN A 3 0.962 -4.024 7.847 0.00 0.00 -0.302 N ATOM 35 H GLN A 3 1.057 -4.666 8.630 0.00 0.00 +0.150 HD ATOM 36 C CYS A 2 -0.175 -4.295 7.149 0.00 0.00 +0.235 C ATOM 37 O CYS A 2 -0.841 -5.237 7.597 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 CA CYS A 2 -0.559 -3.651 5.783 0.00 0.00 +0.168 C BRANCH 38 39 ATOM 39 N CYS A 2 -0.002 -2.327 5.493 0.00 0.00 -0.302 N ATOM 40 H CYS A 2 0.911 -2.261 5.032 0.00 0.00 +0.150 HD ATOM 41 C SER A 1 -0.586 -1.172 5.961 0.00 0.00 +0.233 C ATOM 42 O SER A 1 -1.604 -1.176 6.648 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA SER A 1 0.106 0.148 5.557 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N SER A 1 1.591 0.018 5.599 0.00 0.00 -0.318 NA ATOM 45 H1 SER A 1 1.872 -0.102 6.578 0.00 0.00 +0.119 HD ATOM 46 H2 SER A 1 1.996 0.926 5.354 0.00 0.00 +0.119 HD ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 CB SER A 1 -0.330 0.556 4.143 0.00 0.00 +0.183 C BRANCH 47 48 ATOM 48 OG SER A 1 0.511 -0.056 3.155 0.00 0.00 -0.393 OA ATOM 49 H SER A 1 1.310 -0.353 3.648 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 CYS A 2 -0.211 -4.610 4.628 0.00 0.00 +0.097 C BRANCH 50 51 ATOM 51 SG CYS A 2 -1.155 -6.167 4.545 0.00 0.00 -0.176 S ATOM 52 HG CYS A 2 -2.340 -5.670 4.928 0.00 0.00 +0.102 HD ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 53 ATOM 53 CB GLN A 3 1.859 -2.256 9.343 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 CG GLN A 3 0.468 -1.849 9.833 0.00 0.00 +0.098 C BRANCH 54 55 ATOM 55 CD GLN A 3 0.520 -0.914 11.021 0.00 0.00 +0.211 C ATOM 56 OE1 GLN A 3 1.421 -0.115 11.233 0.00 0.00 -0.276 OA ATOM 57 NE2 GLN A 3 -0.590 -0.952 11.816 0.00 0.00 -0.329 N ATOM 58 HE21 GLN A 3 -1.330 -1.631 11.697 0.00 0.00 +0.145 HD ATOM 59 HE22 GLN A 3 -0.597 -0.375 12.647 0.00 0.00 +0.145 HD ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 33 53 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 60 ATOM 60 CB LEU A 4 4.463 -5.611 4.960 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 CG LEU A 4 5.799 -5.950 4.277 0.00 0.00 -0.015 C ATOM 62 CD2 LEU A 4 7.002 -5.680 5.182 0.00 0.00 +0.007 C ATOM 63 CD1 LEU A 4 5.800 -7.422 3.845 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 28 60 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 64 ATOM 64 CB ILE A 6 1.273 -5.796 -0.771 0.00 0.00 +0.015 C ATOM 65 CG2 ILE A 6 1.133 -6.797 -1.927 0.00 0.00 +0.010 C BRANCH 64 66 ATOM 66 CG1 ILE A 6 0.577 -6.340 0.501 0.00 0.00 +0.002 C ATOM 67 CD1 ILE A 6 -0.916 -6.602 0.338 0.00 0.00 +0.004 C ENDBRANCH 64 66 ENDBRANCH 16 64 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 68 ATOM 68 CB LEU A 7 4.737 -4.567 -4.512 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 CG LEU A 7 6.161 -5.096 -4.226 0.00 0.00 -0.015 C ATOM 70 CD2 LEU A 7 7.232 -4.069 -4.617 0.00 0.00 +0.007 C ATOM 71 CD1 LEU A 7 6.410 -6.401 -4.988 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 HIS A 8 0.580 -3.200 -6.097 0.00 0.00 +0.086 C BRANCH 72 73 ATOM 73 CG HIS A 8 1.651 -3.376 -7.124 0.00 0.00 +0.038 A ATOM 74 ND1 HIS A 8 2.616 -2.446 -7.431 0.00 0.00 -0.348 N ATOM 75 HD1 HIS A 8 2.771 -1.547 -6.988 0.00 0.00 +0.166 HD ATOM 76 CE1 HIS A 8 3.369 -2.957 -8.453 0.00 0.00 +0.196 A ATOM 77 NE2 HIS A 8 2.954 -4.148 -8.814 0.00 0.00 -0.244 NA ATOM 78 CD2 HIS A 8 1.898 -4.422 -7.991 0.00 0.00 +0.133 A ENDBRANCH 72 73 ENDBRANCH 6 72 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 81 ATOM 79 N ALA A 10 -4.167 0.206 -4.157 0.00 0.00 -0.303 N ATOM 80 H ALA A 10 -5.002 -0.161 -3.689 0.00 0.00 +0.149 HD ATOM 81 C HIS A 9 -3.039 -0.363 -3.637 0.00 0.00 +0.234 C ATOM 82 O HIS A 9 -3.113 -1.054 -2.612 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 CA ALA A 10 -4.301 1.663 -4.343 0.00 0.00 +0.156 C ATOM 84 CB ALA A 10 -4.792 2.001 -5.749 0.00 0.00 +0.038 C BRANCH 83 87 ATOM 85 N TYR A 11 -5.352 3.430 -2.885 0.00 0.00 -0.302 N ATOM 86 H TYR A 11 -6.144 3.616 -2.267 0.00 0.00 +0.150 HD ATOM 87 C ALA A 10 -5.366 2.151 -3.343 0.00 0.00 +0.234 C ATOM 88 O ALA A 10 -6.294 1.409 -3.012 0.00 0.00 -0.274 OA BRANCH 85 89 ATOM 89 CA TYR A 11 -4.226 4.353 -2.697 0.00 0.00 +0.163 C BRANCH 89 92 ATOM 90 N LEU A 12 -3.671 6.189 -1.111 0.00 0.00 -0.302 N ATOM 91 H LEU A 12 -2.710 5.852 -1.201 0.00 0.00 +0.150 HD ATOM 92 C TYR A 11 -4.670 5.410 -1.657 0.00 0.00 +0.234 C ATOM 93 O TYR A 11 -5.851 5.533 -1.339 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 CA LEU A 12 -3.997 7.159 -0.061 0.00 0.00 +0.159 C BRANCH 94 97 ATOM 95 CA PRO A 13 -3.346 8.871 -2.823 0.00 0.00 +0.162 C ATOM 96 N PRO A 13 -3.345 9.199 -1.381 0.00 0.00 -0.288 N ATOM 97 C LEU A 12 -4.336 8.574 -0.604 0.00 0.00 +0.237 C ATOM 98 O LEU A 12 -5.353 9.169 -0.237 0.00 0.00 -0.274 OA ATOM 99 CD PRO A 13 -3.263 10.658 -1.250 0.00 0.00 +0.109 C ATOM 100 CG PRO A 13 -2.994 11.202 -2.646 0.00 0.00 +0.021 C ATOM 101 CB PRO A 13 -3.712 10.188 -3.520 0.00 0.00 +0.033 C BRANCH 95 104 ATOM 102 N SER A 14 -1.164 7.838 -2.351 0.00 0.00 -0.301 N ATOM 103 H SER A 14 -1.571 7.738 -1.425 0.00 0.00 +0.150 HD ATOM 104 C PRO A 13 -1.967 8.375 -3.324 0.00 0.00 +0.234 C ATOM 105 O PRO A 13 -1.633 8.389 -4.506 0.00 0.00 -0.274 OA BRANCH 102 106 ATOM 106 CA SER A 14 0.066 7.111 -2.658 0.00 0.00 +0.184 C BRANCH 106 109 ATOM 107 N ILE A 15 1.148 4.988 -2.020 0.00 0.00 -0.302 N ATOM 108 H ILE A 15 1.979 5.463 -2.378 0.00 0.00 +0.150 HD ATOM 109 C SER A 14 -0.013 5.731 -1.968 0.00 0.00 +0.236 C ATOM 110 O SER A 14 -1.056 5.328 -1.447 0.00 0.00 -0.274 OA BRANCH 107 111 ATOM 111 CA ILE A 15 1.327 3.703 -1.331 0.00 0.00 +0.162 C BRANCH 111 112 ATOM 112 C ILE A 15 0.574 2.583 -2.115 0.00 0.00 +0.234 C ATOM 113 N GLY A 16 0.922 1.273 -1.945 0.00 0.00 -0.305 N ATOM 114 H GLY A 16 0.417 0.629 -2.542 0.00 0.00 +0.149 HD ATOM 115 O ILE A 15 -0.348 2.809 -2.905 0.00 0.00 -0.274 OA BRANCH 113 116 ATOM 116 CA GLY A 16 2.076 0.719 -1.256 0.00 0.00 +0.200 C BRANCH 116 117 ATOM 117 C GLY A 16 2.029 -0.806 -1.159 0.00 0.00 +0.231 C ATOM 118 N GLY A 17 0.844 -1.429 -0.892 0.00 0.00 -0.305 N ATOM 119 H GLY A 17 0.946 -2.439 -0.815 0.00 0.00 +0.149 HD ATOM 120 O GLY A 16 3.049 -1.492 -1.226 0.00 0.00 -0.274 OA BRANCH 118 121 ATOM 121 CA GLY A 17 -0.213 -0.899 -0.037 0.00 0.00 +0.200 C BRANCH 121 122 ATOM 122 C GLY A 17 -1.133 -2.060 0.333 0.00 0.00 +0.231 C ATOM 123 N VAL A 18 -2.452 -1.720 0.500 0.00 0.00 -0.301 N ATOM 124 H VAL A 18 -2.716 -0.745 0.589 0.00 0.00 +0.150 HD ATOM 125 O GLY A 17 -0.698 -3.208 0.429 0.00 0.00 -0.274 OA BRANCH 123 126 ATOM 126 CA VAL A 18 -3.494 -2.730 0.795 0.00 0.00 +0.184 C BRANCH 126 127 ATOM 127 CB VAL A 18 -3.401 -3.245 2.252 0.00 0.00 +0.014 C ATOM 128 CG2 VAL A 18 -4.249 -4.504 2.464 0.00 0.00 +0.009 C ATOM 129 CG1 VAL A 18 -3.727 -2.187 3.309 0.00 0.00 +0.009 C ENDBRANCH 126 127 BRANCH 126 130 ATOM 130 C VAL A 18 -4.867 -2.143 0.406 0.00 0.00 +0.326 C ATOM 131 O VAL A 18 -5.917 -2.370 0.984 0.00 0.00 -0.249 OA BRANCH 130 132 ATOM 132 OXT VAL A 18 -4.822 -1.357 -0.699 0.00 0.00 -0.479 OA ATOM 133 HXT VAL A 18 -3.971 -1.426 -1.200 0.00 0.00 +0.295 HD ENDBRANCH 130 132 ENDBRANCH 126 130 ENDBRANCH 123 126 ENDBRANCH 121 122 ENDBRANCH 118 121 ENDBRANCH 116 117 ENDBRANCH 113 116 ENDBRANCH 111 112 BRANCH 111 134 ATOM 134 CB ILE A 15 1.057 3.849 0.202 0.00 0.00 +0.015 C ATOM 135 CG2 ILE A 15 -0.073 2.966 0.734 0.00 0.00 +0.010 C BRANCH 134 137 ATOM 136 CD1 ILE A 15 2.230 4.035 2.487 0.00 0.00 +0.004 C ATOM 137 CG1 ILE A 15 2.370 3.696 1.010 0.00 0.00 +0.002 C ENDBRANCH 134 137 ENDBRANCH 111 134 ENDBRANCH 107 111 ENDBRANCH 106 109 BRANCH 106 138 ATOM 138 CB SER A 14 1.296 7.901 -2.203 0.00 0.00 +0.187 C BRANCH 138 139 ATOM 139 OG SER A 14 2.492 7.312 -2.721 0.00 0.00 -0.393 OA ATOM 140 H SER A 14 2.930 7.995 -3.268 0.00 0.00 +0.209 HD ENDBRANCH 138 139 ENDBRANCH 106 138 ENDBRANCH 102 106 ENDBRANCH 95 104 ENDBRANCH 94 97 BRANCH 94 141 ATOM 141 CB LEU A 12 -2.863 7.272 0.983 0.00 0.00 +0.034 C BRANCH 141 142 ATOM 142 CG LEU A 12 -3.291 6.805 2.391 0.00 0.00 -0.015 C ATOM 143 CD2 LEU A 12 -2.216 7.179 3.417 0.00 0.00 +0.007 C ATOM 144 CD1 LEU A 12 -3.551 5.299 2.444 0.00 0.00 +0.007 C ENDBRANCH 141 142 ENDBRANCH 94 141 ENDBRANCH 90 94 ENDBRANCH 89 92 BRANCH 89 145 ATOM 145 CB TYR A 11 -3.679 5.010 -3.976 0.00 0.00 +0.067 C BRANCH 145 146 ATOM 146 CG TYR A 11 -4.571 5.851 -4.866 0.00 0.00 -0.045 A ATOM 147 CD2 TYR A 11 -3.963 6.515 -5.948 0.00 0.00 +0.007 A ATOM 148 CE2 TYR A 11 -4.706 7.311 -6.824 0.00 0.00 +0.045 A ATOM 149 CZ TYR A 11 -6.073 7.450 -6.623 0.00 0.00 +0.117 A ATOM 150 CE1 TYR A 11 -6.696 6.806 -5.565 0.00 0.00 +0.045 A ATOM 151 CD1 TYR A 11 -5.950 6.010 -4.688 0.00 0.00 +0.007 A BRANCH 149 152 ATOM 152 OH TYR A 11 -6.841 8.216 -7.447 0.00 0.00 -0.507 OA ATOM 153 HH TYR A 11 -6.279 8.557 -8.164 0.00 0.00 +0.292 HD ENDBRANCH 149 152 ENDBRANCH 145 146 ENDBRANCH 89 145 ENDBRANCH 85 89 ENDBRANCH 83 87 ENDBRANCH 79 83 ENDBRANCH 1 81 BRANCH 1 154 ATOM 154 CB HIS A 9 -1.668 -0.159 -5.817 0.00 0.00 +0.086 C BRANCH 154 155 ATOM 155 CG HIS A 9 -0.451 0.408 -6.477 0.00 0.00 +0.038 A ATOM 156 ND1 HIS A 9 0.264 1.492 -6.020 0.00 0.00 -0.348 N ATOM 157 HD1 HIS A 9 0.075 2.059 -5.200 0.00 0.00 +0.166 HD ATOM 158 CE1 HIS A 9 1.322 1.673 -6.866 0.00 0.00 +0.196 A ATOM 159 NE2 HIS A 9 1.311 0.800 -7.843 0.00 0.00 -0.244 NA ATOM 160 CD2 HIS A 9 0.191 0.042 -7.643 0.00 0.00 +0.133 A ENDBRANCH 154 155 ENDBRANCH 1 154 TORSDOF 62