REMARK Name = BDB058225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C ALA A 10 4.745 1.613 -3.545 0.00 0.00 +0.234 C ATOM 2 N TYR A 11 5.866 2.385 -3.315 0.00 0.00 -0.302 N ATOM 3 H TYR A 11 6.389 2.736 -4.111 0.00 0.00 +0.150 HD ATOM 4 O ALA A 10 4.077 1.122 -2.641 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 10 4.428 1.387 -5.038 0.00 0.00 +0.156 C ATOM 6 CB ALA A 10 3.891 2.656 -5.687 0.00 0.00 +0.038 C BRANCH 5 8 ATOM 7 C HIS A 9 3.750 -0.776 -6.071 0.00 0.00 +0.234 C ATOM 8 N ALA A 10 3.486 0.286 -5.220 0.00 0.00 -0.303 N ATOM 9 H ALA A 10 2.797 0.147 -4.484 0.00 0.00 +0.149 HD ATOM 10 O HIS A 9 4.795 -0.854 -6.715 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA HIS A 9 2.702 -1.922 -6.018 0.00 0.00 +0.165 C BRANCH 11 13 ATOM 12 C HIS A 8 0.745 -0.829 -7.087 0.00 0.00 +0.234 C ATOM 13 N HIS A 9 1.333 -1.389 -5.973 0.00 0.00 -0.302 N ATOM 14 H HIS A 9 1.042 -1.048 -5.061 0.00 0.00 +0.150 HD ATOM 15 O HIS A 8 1.294 -0.832 -8.187 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA HIS A 8 -0.550 -0.027 -6.837 0.00 0.00 +0.165 C BRANCH 16 18 ATOM 17 C LEU A 7 -2.525 0.029 -5.340 0.00 0.00 +0.234 C ATOM 18 N HIS A 8 -1.272 -0.507 -5.638 0.00 0.00 -0.302 N ATOM 19 H HIS A 8 -1.179 -1.499 -5.452 0.00 0.00 +0.150 HD ATOM 20 O LEU A 7 -2.984 0.999 -5.934 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA LEU A 7 -3.262 -0.661 -4.166 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C ILE A 6 -5.259 0.722 -3.387 0.00 0.00 +0.234 C ATOM 23 N LEU A 7 -3.940 0.339 -3.337 0.00 0.00 -0.302 N ATOM 24 H LEU A 7 -3.327 1.092 -3.018 0.00 0.00 +0.150 HD ATOM 25 O ILE A 6 -6.115 0.208 -4.098 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA ILE A 6 -5.574 1.946 -2.473 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 N ILE A 6 -5.554 3.119 -3.354 0.00 0.00 -0.302 N ATOM 28 H ILE A 6 -5.943 2.985 -4.283 0.00 0.00 +0.150 HD ATOM 29 C PRO A 5 -4.812 4.261 -3.256 0.00 0.00 +0.234 C ATOM 30 O PRO A 5 -4.754 5.006 -4.234 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 CA PRO A 5 -4.041 4.573 -1.957 0.00 0.00 +0.162 C ATOM 32 N PRO A 5 -2.606 4.703 -2.257 0.00 0.00 -0.288 N ATOM 33 C LEU A 4 -1.901 3.591 -2.626 0.00 0.00 +0.237 C ATOM 34 O LEU A 4 -2.455 2.479 -2.663 0.00 0.00 -0.274 OA ATOM 35 CD PRO A 5 -2.079 5.963 -1.769 0.00 0.00 +0.109 C ATOM 36 CG PRO A 5 -3.125 6.436 -0.768 0.00 0.00 +0.021 C ATOM 37 CB PRO A 5 -4.431 5.943 -1.388 0.00 0.00 +0.033 C BRANCH 33 38 ATOM 38 CA LEU A 4 -0.401 3.696 -3.002 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 N LEU A 4 0.034 2.282 -2.928 0.00 0.00 -0.302 N ATOM 40 H LEU A 4 -0.499 1.681 -3.548 0.00 0.00 +0.150 HD ATOM 41 C GLN A 3 0.292 1.741 -1.677 0.00 0.00 +0.234 C ATOM 42 O GLN A 3 0.685 2.411 -0.731 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA GLN A 3 -0.047 0.236 -1.537 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 N GLN A 3 1.106 -0.553 -1.131 0.00 0.00 -0.302 N ATOM 45 H GLN A 3 1.555 -0.335 -0.242 0.00 0.00 +0.150 HD ATOM 46 C LEU A 2 1.954 -1.032 -2.112 0.00 0.00 +0.234 C ATOM 47 O LEU A 2 1.685 -0.868 -3.309 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 CA LEU A 2 3.128 -1.941 -1.663 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 N LEU A 2 3.510 -1.824 -0.263 0.00 0.00 -0.303 N ATOM 50 H LEU A 2 2.895 -2.261 0.423 0.00 0.00 +0.149 HD ATOM 51 C SER A 1 4.727 -1.279 0.091 0.00 0.00 +0.233 C ATOM 52 O SER A 1 5.453 -0.697 -0.723 0.00 0.00 -0.274 OA BRANCH 51 53 ATOM 53 CA SER A 1 5.224 -1.520 1.539 0.00 0.00 +0.163 C BRANCH 53 54 ATOM 54 N SER A 1 6.231 -0.478 1.899 0.00 0.00 -0.318 NA ATOM 55 H1 SER A 1 6.875 -0.422 1.103 0.00 0.00 +0.119 HD ATOM 56 H2 SER A 1 5.725 0.424 1.808 0.00 0.00 +0.119 HD ENDBRANCH 53 54 BRANCH 53 57 ATOM 57 CB SER A 1 4.107 -1.463 2.564 0.00 0.00 +0.183 C BRANCH 57 58 ATOM 58 OG SER A 1 4.627 -1.290 3.899 0.00 0.00 -0.393 OA ATOM 59 H SER A 1 5.526 -0.929 3.745 0.00 0.00 +0.209 HD ENDBRANCH 57 58 ENDBRANCH 53 57 ENDBRANCH 51 53 ENDBRANCH 48 49 BRANCH 48 60 ATOM 60 CB LEU A 2 2.752 -3.399 -2.009 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 CG LEU A 2 3.888 -4.440 -1.996 0.00 0.00 -0.015 C ATOM 62 CD2 LEU A 2 5.143 -3.976 -2.736 0.00 0.00 +0.007 C ATOM 63 CD1 LEU A 2 4.253 -4.920 -0.588 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 48 60 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 64 ATOM 64 CB GLN A 3 -1.262 0.021 -0.622 0.00 0.00 +0.041 C BRANCH 64 65 ATOM 65 CG GLN A 3 -1.087 0.498 0.817 0.00 0.00 +0.098 C BRANCH 65 66 ATOM 66 CD GLN A 3 -2.329 0.293 1.644 0.00 0.00 +0.211 C ATOM 67 OE1 GLN A 3 -3.357 -0.235 1.245 0.00 0.00 -0.276 OA ATOM 68 NE2 GLN A 3 -2.223 0.752 2.929 0.00 0.00 -0.329 N ATOM 69 HE21 GLN A 3 -1.508 1.424 3.171 0.00 0.00 +0.145 HD ATOM 70 HE22 GLN A 3 -3.076 0.725 3.482 0.00 0.00 +0.145 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 43 64 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 71 ATOM 71 CB LEU A 4 -0.217 4.200 -4.437 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 CG LEU A 4 -0.045 5.729 -4.593 0.00 0.00 -0.015 C ATOM 73 CD2 LEU A 4 1.244 6.048 -5.354 0.00 0.00 +0.007 C ATOM 74 CD1 LEU A 4 -1.233 6.337 -5.354 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 38 71 ENDBRANCH 33 38 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 75 ATOM 75 CB ILE A 6 -6.929 1.780 -1.745 0.00 0.00 +0.015 C ATOM 76 CG2 ILE A 6 -6.836 0.582 -0.781 0.00 0.00 +0.010 C BRANCH 75 78 ATOM 77 CD1 ILE A 6 -8.131 4.057 -1.714 0.00 0.00 +0.004 C ATOM 78 CG1 ILE A 6 -7.336 3.024 -0.921 0.00 0.00 +0.002 C ENDBRANCH 75 78 ENDBRANCH 26 75 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 79 ATOM 79 CB LEU A 7 -4.061 -1.922 -4.533 0.00 0.00 +0.034 C BRANCH 79 80 ATOM 80 CG LEU A 7 -4.854 -1.899 -5.861 0.00 0.00 -0.015 C ATOM 81 CD2 LEU A 7 -6.117 -2.758 -5.723 0.00 0.00 +0.007 C ATOM 82 CD1 LEU A 7 -4.032 -2.432 -7.037 0.00 0.00 +0.007 C ENDBRANCH 79 80 ENDBRANCH 21 79 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 83 ATOM 83 CB HIS A 8 -0.134 1.457 -6.744 0.00 0.00 +0.086 C BRANCH 83 84 ATOM 84 CG HIS A 8 -0.080 2.132 -8.069 0.00 0.00 +0.038 A ATOM 85 ND1 HIS A 8 0.808 1.794 -9.063 0.00 0.00 -0.348 N ATOM 86 HD1 HIS A 8 1.486 1.040 -9.029 0.00 0.00 +0.166 HD ATOM 87 CE1 HIS A 8 0.546 2.592 -10.138 0.00 0.00 +0.196 A ATOM 88 NE2 HIS A 8 -0.450 3.413 -9.906 0.00 0.00 -0.244 NA ATOM 89 CD2 HIS A 8 -0.858 3.127 -8.627 0.00 0.00 +0.133 A ENDBRANCH 83 84 ENDBRANCH 16 83 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 90 ATOM 90 CB HIS A 9 2.929 -2.981 -7.118 0.00 0.00 +0.086 C BRANCH 90 91 ATOM 91 CG HIS A 9 4.004 -3.955 -6.760 0.00 0.00 +0.038 A ATOM 92 ND1 HIS A 9 5.342 -3.637 -6.811 0.00 0.00 -0.348 N ATOM 93 HD1 HIS A 9 5.729 -2.731 -7.054 0.00 0.00 +0.166 HD ATOM 94 CE1 HIS A 9 6.039 -4.726 -6.374 0.00 0.00 +0.196 A ATOM 95 NE2 HIS A 9 5.239 -5.721 -6.059 0.00 0.00 -0.244 NA ATOM 96 CD2 HIS A 9 3.972 -5.257 -6.312 0.00 0.00 +0.133 A ENDBRANCH 90 91 ENDBRANCH 11 90 ENDBRANCH 7 11 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 2 97 ATOM 97 CA TYR A 11 6.579 2.349 -2.032 0.00 0.00 +0.163 C BRANCH 97 98 ATOM 98 C TYR A 11 6.025 3.406 -1.058 0.00 0.00 +0.234 C ATOM 99 N LEU A 12 4.790 3.092 -0.548 0.00 0.00 -0.302 N ATOM 100 H LEU A 12 4.386 2.196 -0.828 0.00 0.00 +0.150 HD ATOM 101 O TYR A 11 6.612 4.458 -0.798 0.00 0.00 -0.274 OA BRANCH 99 102 ATOM 102 CA LEU A 12 4.141 3.788 0.568 0.00 0.00 +0.159 C BRANCH 102 103 ATOM 103 C LEU A 12 3.897 2.713 1.678 0.00 0.00 +0.237 C ATOM 104 N PRO A 13 3.430 3.117 2.918 0.00 0.00 -0.288 N ATOM 105 CA PRO A 13 3.039 2.138 3.952 0.00 0.00 +0.162 C ATOM 106 CB PRO A 13 2.958 2.965 5.241 0.00 0.00 +0.033 C ATOM 107 CG PRO A 13 3.842 4.170 4.964 0.00 0.00 +0.021 C ATOM 108 CD PRO A 13 3.603 4.441 3.486 0.00 0.00 +0.109 C ATOM 109 O LEU A 12 4.107 1.514 1.462 0.00 0.00 -0.274 OA BRANCH 105 110 ATOM 110 C PRO A 13 1.670 1.481 3.640 0.00 0.00 +0.234 C ATOM 111 N SER A 14 1.006 0.807 4.636 0.00 0.00 -0.301 N ATOM 112 H SER A 14 0.110 0.474 4.288 0.00 0.00 +0.150 HD ATOM 113 O PRO A 13 1.159 1.510 2.516 0.00 0.00 -0.274 OA BRANCH 111 114 ATOM 114 CA SER A 14 1.657 -0.240 5.441 0.00 0.00 +0.184 C BRANCH 114 115 ATOM 115 C SER A 14 1.098 -1.577 4.888 0.00 0.00 +0.236 C ATOM 116 N TYR A 15 2.018 -2.559 4.615 0.00 0.00 -0.302 N ATOM 117 H TYR A 15 3.003 -2.379 4.824 0.00 0.00 +0.150 HD ATOM 118 O SER A 14 -0.101 -1.735 4.663 0.00 0.00 -0.274 OA BRANCH 116 119 ATOM 119 CA TYR A 15 1.644 -3.848 4.017 0.00 0.00 +0.163 C BRANCH 119 120 ATOM 120 C TYR A 15 0.882 -3.554 2.669 0.00 0.00 +0.234 C ATOM 121 N HIS A 16 -0.443 -3.890 2.637 0.00 0.00 -0.302 N ATOM 122 H HIS A 16 -0.853 -4.368 3.431 0.00 0.00 +0.150 HD ATOM 123 O TYR A 15 1.413 -2.926 1.747 0.00 0.00 -0.274 OA BRANCH 121 124 ATOM 124 CA HIS A 16 -1.407 -3.334 1.690 0.00 0.00 +0.165 C BRANCH 124 125 ATOM 125 C HIS A 16 -2.764 -3.212 2.432 0.00 0.00 +0.234 C ATOM 126 N TYR A 17 -2.649 -2.791 3.740 0.00 0.00 -0.302 N ATOM 127 H TYR A 17 -1.754 -2.409 4.076 0.00 0.00 +0.150 HD ATOM 128 O HIS A 16 -3.853 -3.428 1.904 0.00 0.00 -0.274 OA BRANCH 126 129 ATOM 129 CA TYR A 17 -3.814 -2.672 4.619 0.00 0.00 +0.163 C BRANCH 129 130 ATOM 130 C TYR A 17 -3.453 -1.712 5.774 0.00 0.00 +0.234 C ATOM 131 N TYR A 18 -4.434 -0.793 6.086 0.00 0.00 -0.301 N ATOM 132 H TYR A 18 -5.394 -1.110 5.962 0.00 0.00 +0.150 HD ATOM 133 O TYR A 17 -2.381 -1.752 6.371 0.00 0.00 -0.274 OA BRANCH 131 134 ATOM 134 CA TYR A 18 -4.251 0.166 7.194 0.00 0.00 +0.186 C BRANCH 134 135 ATOM 135 C TYR A 18 -5.650 0.750 7.458 0.00 0.00 +0.326 C ATOM 136 O TYR A 18 -6.674 0.088 7.270 0.00 0.00 -0.249 OA BRANCH 135 137 ATOM 137 OXT TYR A 18 -5.731 2.001 7.953 0.00 0.00 -0.479 OA ATOM 138 HXT TYR A 18 -4.912 2.470 8.196 0.00 0.00 +0.295 HD ENDBRANCH 135 137 ENDBRANCH 134 135 BRANCH 134 139 ATOM 139 CB TYR A 18 -3.187 1.212 6.812 0.00 0.00 +0.069 C BRANCH 139 140 ATOM 140 CG TYR A 18 -2.606 2.075 7.912 0.00 0.00 -0.045 A ATOM 141 CD2 TYR A 18 -2.123 3.350 7.574 0.00 0.00 +0.007 A ATOM 142 CE2 TYR A 18 -1.580 4.195 8.542 0.00 0.00 +0.045 A ATOM 143 CZ TYR A 18 -1.516 3.771 9.865 0.00 0.00 +0.117 A ATOM 144 CE1 TYR A 18 -1.960 2.505 10.222 0.00 0.00 +0.045 A ATOM 145 CD1 TYR A 18 -2.495 1.656 9.249 0.00 0.00 +0.007 A BRANCH 143 146 ATOM 146 OH TYR A 18 -0.998 4.632 10.786 0.00 0.00 -0.507 OA ATOM 147 HH TYR A 18 -1.143 4.266 11.674 0.00 0.00 +0.292 HD ENDBRANCH 143 146 ENDBRANCH 139 140 ENDBRANCH 134 139 ENDBRANCH 131 134 ENDBRANCH 129 130 BRANCH 129 148 ATOM 148 CB TYR A 17 -4.208 -4.049 5.179 0.00 0.00 +0.067 C BRANCH 148 149 ATOM 149 CG TYR A 17 -5.371 -3.983 6.137 0.00 0.00 -0.045 A ATOM 150 CD2 TYR A 17 -6.667 -3.710 5.678 0.00 0.00 +0.007 A ATOM 151 CE2 TYR A 17 -7.713 -3.566 6.586 0.00 0.00 +0.045 A ATOM 152 CZ TYR A 17 -7.473 -3.691 7.948 0.00 0.00 +0.117 A ATOM 153 CE1 TYR A 17 -6.194 -3.979 8.422 0.00 0.00 +0.045 A ATOM 154 CD1 TYR A 17 -5.145 -4.133 7.517 0.00 0.00 +0.007 A BRANCH 152 155 ATOM 155 OH TYR A 17 -8.522 -3.531 8.809 0.00 0.00 -0.507 OA ATOM 156 HH TYR A 17 -8.176 -3.507 9.718 0.00 0.00 +0.292 HD ENDBRANCH 152 155 ENDBRANCH 148 149 ENDBRANCH 129 148 ENDBRANCH 126 129 ENDBRANCH 124 125 BRANCH 124 157 ATOM 157 CB HIS A 16 -1.487 -4.114 0.373 0.00 0.00 +0.086 C BRANCH 157 158 ATOM 158 CG HIS A 16 -1.997 -5.514 0.503 0.00 0.00 +0.038 A ATOM 159 ND1 HIS A 16 -3.332 -5.793 0.658 0.00 0.00 -0.348 N ATOM 160 HD1 HIS A 16 -4.075 -5.103 0.774 0.00 0.00 +0.166 HD ATOM 161 CE1 HIS A 16 -3.458 -7.140 0.827 0.00 0.00 +0.196 A ATOM 162 NE2 HIS A 16 -2.302 -7.753 0.730 0.00 0.00 -0.244 NA ATOM 163 CD2 HIS A 16 -1.385 -6.750 0.492 0.00 0.00 +0.133 A ENDBRANCH 157 158 ENDBRANCH 124 157 ENDBRANCH 121 124 ENDBRANCH 119 120 BRANCH 119 164 ATOM 164 CB TYR A 15 0.977 -4.781 5.045 0.00 0.00 +0.067 C BRANCH 164 165 ATOM 165 CG TYR A 15 0.551 -6.127 4.499 0.00 0.00 -0.045 A ATOM 166 CD2 TYR A 15 -0.772 -6.563 4.691 0.00 0.00 +0.007 A ATOM 167 CE2 TYR A 15 -1.234 -7.717 4.056 0.00 0.00 +0.045 A ATOM 168 CZ TYR A 15 -0.368 -8.437 3.249 0.00 0.00 +0.117 A ATOM 169 CE1 TYR A 15 0.969 -8.086 3.129 0.00 0.00 +0.045 A ATOM 170 CD1 TYR A 15 1.430 -6.928 3.754 0.00 0.00 +0.007 A BRANCH 168 171 ATOM 171 OH TYR A 15 -0.834 -9.480 2.501 0.00 0.00 -0.507 OA ATOM 172 HH TYR A 15 -1.614 -9.131 2.011 0.00 0.00 +0.292 HD ENDBRANCH 168 171 ENDBRANCH 164 165 ENDBRANCH 119 164 ENDBRANCH 116 119 ENDBRANCH 114 115 BRANCH 114 173 ATOM 173 CB SER A 14 1.277 -0.136 6.922 0.00 0.00 +0.187 C BRANCH 173 174 ATOM 174 OG SER A 14 2.312 -0.692 7.739 0.00 0.00 -0.393 OA ATOM 175 H SER A 14 2.989 -0.007 7.889 0.00 0.00 +0.209 HD ENDBRANCH 173 174 ENDBRANCH 114 173 ENDBRANCH 111 114 ENDBRANCH 105 110 ENDBRANCH 102 103 BRANCH 102 176 ATOM 176 CB LEU A 12 2.828 4.421 0.093 0.00 0.00 +0.034 C BRANCH 176 177 ATOM 177 CG LEU A 12 2.835 5.916 -0.293 0.00 0.00 -0.015 C ATOM 178 CD2 LEU A 12 3.818 6.248 -1.405 0.00 0.00 +0.007 C ATOM 179 CD1 LEU A 12 3.056 6.831 0.904 0.00 0.00 +0.007 C ENDBRANCH 176 177 ENDBRANCH 102 176 ENDBRANCH 99 102 ENDBRANCH 97 98 BRANCH 97 180 ATOM 180 CB TYR A 11 8.092 2.541 -2.232 0.00 0.00 +0.067 C BRANCH 180 181 ATOM 181 CG TYR A 11 8.745 1.427 -3.025 0.00 0.00 -0.045 A ATOM 182 CD2 TYR A 11 8.556 0.081 -2.679 0.00 0.00 +0.007 A ATOM 183 CE2 TYR A 11 9.138 -0.943 -3.429 0.00 0.00 +0.045 A ATOM 184 CZ TYR A 11 9.946 -0.624 -4.510 0.00 0.00 +0.117 A ATOM 185 CE1 TYR A 11 10.174 0.705 -4.862 0.00 0.00 +0.045 A ATOM 186 CD1 TYR A 11 9.575 1.725 -4.118 0.00 0.00 +0.007 A BRANCH 184 187 ATOM 187 OH TYR A 11 10.500 -1.652 -5.212 0.00 0.00 -0.507 OA ATOM 188 HH TYR A 11 11.097 -1.282 -5.885 0.00 0.00 +0.292 HD ENDBRANCH 184 187 ENDBRANCH 180 181 ENDBRANCH 97 180 ENDBRANCH 2 97 TORSDOF 70