REMARK Name = BDB058201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 9 -0.237 2.186 -5.121 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 9 0.684 1.894 -4.008 0.00 0.00 -0.302 N ATOM 3 H HIS A 9 0.254 1.677 -3.104 0.00 0.00 +0.150 HD ATOM 4 C HIS A 8 2.037 2.099 -4.082 0.00 0.00 +0.234 C ATOM 5 O HIS A 8 2.569 2.627 -5.064 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA HIS A 8 2.907 1.394 -3.010 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N HIS A 8 2.279 1.300 -1.674 0.00 0.00 -0.302 N ATOM 8 H HIS A 8 2.025 2.236 -1.368 0.00 0.00 +0.150 HD ATOM 9 C LEU A 7 2.976 0.624 -0.679 0.00 0.00 +0.234 C ATOM 10 O LEU A 7 2.782 -0.573 -0.456 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA LEU A 7 4.067 1.417 0.081 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 7 3.959 1.198 1.525 0.00 0.00 -0.302 N ATOM 13 H LEU A 7 4.449 0.415 1.935 0.00 0.00 +0.150 HD ATOM 14 C ILE A 6 2.948 1.776 2.256 0.00 0.00 +0.234 C ATOM 15 O ILE A 6 2.008 2.357 1.713 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ILE A 6 3.115 1.770 3.802 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 N ILE A 6 4.128 0.822 4.298 0.00 0.00 -0.302 N ATOM 18 H ILE A 6 5.065 0.932 3.921 0.00 0.00 +0.150 HD ATOM 19 C PRO A 5 4.196 0.255 5.553 0.00 0.00 +0.234 C ATOM 20 O PRO A 5 5.309 -0.077 5.955 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PRO A 5 2.913 0.073 6.398 0.00 0.00 +0.162 C ATOM 22 N PRO A 5 3.021 -0.883 7.532 0.00 0.00 -0.288 N ATOM 23 C TYR A 4 3.122 -2.263 7.562 0.00 0.00 +0.237 C ATOM 24 O TYR A 4 3.135 -2.852 8.654 0.00 0.00 -0.274 OA ATOM 25 CD PRO A 5 2.702 -0.216 8.786 0.00 0.00 +0.109 C ATOM 26 CG PRO A 5 1.868 0.976 8.372 0.00 0.00 +0.021 C ATOM 27 CB PRO A 5 2.544 1.402 7.083 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 CA TYR A 4 3.366 -3.116 6.295 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N TYR A 4 2.681 -2.616 5.098 0.00 0.00 -0.302 N ATOM 30 H TYR A 4 1.810 -2.142 5.339 0.00 0.00 +0.150 HD ATOM 31 C GLN A 3 2.446 -3.451 4.022 0.00 0.00 +0.234 C ATOM 32 O GLN A 3 2.711 -4.649 4.004 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA GLN A 3 1.835 -2.729 2.795 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N GLN A 3 2.546 -3.256 1.615 0.00 0.00 -0.302 N ATOM 35 H GLN A 3 3.525 -2.988 1.589 0.00 0.00 +0.150 HD ATOM 36 C LEU A 2 2.297 -4.513 1.095 0.00 0.00 +0.234 C ATOM 37 O LEU A 2 1.208 -5.086 1.162 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 CA LEU A 2 3.496 -5.139 0.342 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 N LEU A 2 3.220 -6.566 0.242 0.00 0.00 -0.303 N ATOM 40 H LEU A 2 2.227 -6.809 0.278 0.00 0.00 +0.149 HD ATOM 41 C SER A 1 4.153 -7.527 0.561 0.00 0.00 +0.233 C ATOM 42 O SER A 1 5.346 -7.277 0.739 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA SER A 1 3.580 -8.938 0.790 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N SER A 1 2.805 -8.969 2.062 0.00 0.00 -0.318 NA ATOM 45 H1 SER A 1 3.481 -8.849 2.830 0.00 0.00 +0.119 HD ATOM 46 H2 SER A 1 2.218 -8.133 2.124 0.00 0.00 +0.119 HD ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 CB SER A 1 2.703 -9.424 -0.367 0.00 0.00 +0.183 C BRANCH 47 48 ATOM 48 OG SER A 1 2.213 -10.739 -0.081 0.00 0.00 -0.393 OA ATOM 49 H SER A 1 1.932 -10.684 0.852 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 3.652 -4.487 -1.040 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 CG LEU A 2 4.995 -4.793 -1.731 0.00 0.00 -0.015 C ATOM 52 CD2 LEU A 2 6.161 -4.073 -1.052 0.00 0.00 +0.007 C ATOM 53 CD1 LEU A 2 4.922 -4.376 -3.202 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 0.300 -2.803 2.742 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 CG GLN A 3 -0.390 -1.466 3.042 0.00 0.00 +0.098 C BRANCH 55 56 ATOM 56 CD GLN A 3 -0.395 -1.082 4.499 0.00 0.00 +0.211 C ATOM 57 OE1 GLN A 3 0.177 -1.715 5.380 0.00 0.00 -0.276 OA ATOM 58 NE2 GLN A 3 -1.018 0.096 4.784 0.00 0.00 -0.329 N ATOM 59 HE21 GLN A 3 -1.070 0.363 5.758 0.00 0.00 +0.145 HD ATOM 60 HE22 GLN A 3 -1.647 0.560 4.138 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 TYR A 4 4.897 -3.310 6.148 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 CG TYR A 4 5.319 -4.556 5.405 0.00 0.00 -0.045 A ATOM 63 CD2 TYR A 4 5.048 -5.826 5.939 0.00 0.00 +0.007 A ATOM 64 CE2 TYR A 4 5.353 -6.975 5.211 0.00 0.00 +0.045 A ATOM 65 CZ TYR A 4 5.928 -6.857 3.952 0.00 0.00 +0.117 A ATOM 66 CE1 TYR A 4 6.258 -5.612 3.434 0.00 0.00 +0.045 A ATOM 67 CD1 TYR A 4 5.960 -4.460 4.160 0.00 0.00 +0.007 A BRANCH 65 68 ATOM 68 OH TYR A 4 6.128 -7.997 3.231 0.00 0.00 -0.507 OA ATOM 69 HH TYR A 4 6.251 -7.732 2.289 0.00 0.00 +0.292 HD ENDBRANCH 65 68 ENDBRANCH 61 62 ENDBRANCH 28 61 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 70 ATOM 70 CB ILE A 6 3.437 3.208 4.322 0.00 0.00 +0.015 C ATOM 71 CG2 ILE A 6 4.680 3.814 3.659 0.00 0.00 +0.010 C BRANCH 70 72 ATOM 72 CG1 ILE A 6 2.218 4.146 4.202 0.00 0.00 +0.002 C ATOM 73 CD1 ILE A 6 2.334 5.388 5.077 0.00 0.00 +0.004 C ENDBRANCH 70 72 ENDBRANCH 16 70 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 74 ATOM 74 CB LEU A 7 5.423 0.927 -0.472 0.00 0.00 +0.034 C BRANCH 74 75 ATOM 75 CG LEU A 7 6.710 1.641 -0.019 0.00 0.00 -0.015 C ATOM 76 CD2 LEU A 7 6.671 3.142 -0.282 0.00 0.00 +0.007 C ATOM 77 CD1 LEU A 7 7.088 1.347 1.430 0.00 0.00 +0.007 C ENDBRANCH 74 75 ENDBRANCH 11 74 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 78 ATOM 78 CB HIS A 8 3.318 0.023 -3.611 0.00 0.00 +0.086 C BRANCH 78 79 ATOM 79 CG HIS A 8 4.624 0.098 -4.333 0.00 0.00 +0.038 A ATOM 80 ND1 HIS A 8 4.866 0.969 -5.374 0.00 0.00 -0.348 N ATOM 81 HD1 HIS A 8 4.212 1.648 -5.753 0.00 0.00 +0.166 HD ATOM 82 CE1 HIS A 8 6.170 0.824 -5.738 0.00 0.00 +0.196 A ATOM 83 NE2 HIS A 8 6.761 -0.132 -5.052 0.00 0.00 -0.244 NA ATOM 84 CD2 HIS A 8 5.812 -0.586 -4.175 0.00 0.00 +0.133 A ENDBRANCH 78 79 ENDBRANCH 6 78 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 87 ATOM 85 N ALA A 10 -2.231 3.585 -5.638 0.00 0.00 -0.303 N ATOM 86 H ALA A 10 -2.501 2.870 -6.303 0.00 0.00 +0.149 HD ATOM 87 C HIS A 9 -1.175 3.371 -4.776 0.00 0.00 +0.234 C ATOM 88 O HIS A 9 -0.908 4.183 -3.884 0.00 0.00 -0.274 OA BRANCH 85 89 ATOM 89 CA ALA A 10 -3.256 4.605 -5.402 0.00 0.00 +0.156 C ATOM 90 CB ALA A 10 -3.383 5.511 -6.618 0.00 0.00 +0.038 C BRANCH 89 93 ATOM 91 N TYR A 11 -4.776 3.539 -3.803 0.00 0.00 -0.302 N ATOM 92 H TYR A 11 -4.253 4.078 -3.111 0.00 0.00 +0.150 HD ATOM 93 C ALA A 10 -4.579 3.867 -5.127 0.00 0.00 +0.234 C ATOM 94 O ALA A 10 -5.322 3.479 -6.029 0.00 0.00 -0.274 OA BRANCH 91 95 ATOM 95 CA TYR A 11 -6.086 3.066 -3.335 0.00 0.00 +0.163 C BRANCH 95 98 ATOM 96 N LEU A 12 -7.644 4.111 -1.674 0.00 0.00 -0.302 N ATOM 97 H LEU A 12 -8.106 3.218 -1.652 0.00 0.00 +0.150 HD ATOM 98 C TYR A 11 -6.783 4.320 -2.741 0.00 0.00 +0.234 C ATOM 99 O TYR A 11 -6.599 5.447 -3.205 0.00 0.00 -0.274 OA BRANCH 96 100 ATOM 100 CA LEU A 12 -8.405 5.247 -1.142 0.00 0.00 +0.159 C BRANCH 100 103 ATOM 101 CA PRO A 13 -5.141 6.931 -0.361 0.00 0.00 +0.162 C ATOM 102 N PRO A 13 -6.252 6.007 -0.113 0.00 0.00 -0.288 N ATOM 103 C LEU A 12 -7.486 6.399 -0.643 0.00 0.00 +0.237 C ATOM 104 O LEU A 12 -7.884 7.565 -0.567 0.00 0.00 -0.274 OA ATOM 105 CD PRO A 13 -6.264 5.637 1.298 0.00 0.00 +0.109 C ATOM 106 CG PRO A 13 -5.085 6.353 1.945 0.00 0.00 +0.021 C ATOM 107 CB PRO A 13 -4.828 7.526 1.011 0.00 0.00 +0.033 C BRANCH 101 110 ATOM 108 N SER A 14 -2.775 6.913 -1.073 0.00 0.00 -0.301 N ATOM 109 H SER A 14 -2.898 7.917 -1.165 0.00 0.00 +0.150 HD ATOM 110 C PRO A 13 -3.939 6.173 -0.987 0.00 0.00 +0.234 C ATOM 111 O PRO A 13 -3.992 5.001 -1.379 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 CA SER A 14 -1.597 6.413 -1.812 0.00 0.00 +0.184 C BRANCH 112 115 ATOM 113 N ILE A 15 -1.507 4.297 -0.557 0.00 0.00 -0.302 N ATOM 114 H ILE A 15 -2.420 4.156 -0.989 0.00 0.00 +0.150 HD ATOM 115 C SER A 14 -0.776 5.376 -1.005 0.00 0.00 +0.236 C ATOM 116 O SER A 14 0.432 5.487 -0.796 0.00 0.00 -0.274 OA BRANCH 113 117 ATOM 117 CA ILE A 15 -0.950 3.223 0.254 0.00 0.00 +0.162 C BRANCH 117 118 ATOM 118 C ILE A 15 -0.887 1.903 -0.568 0.00 0.00 +0.234 C ATOM 119 N GLY A 16 -0.489 0.788 0.131 0.00 0.00 -0.305 N ATOM 120 H GLY A 16 -0.646 0.774 1.132 0.00 0.00 +0.149 HD ATOM 121 O ILE A 15 -1.077 1.858 -1.787 0.00 0.00 -0.274 OA BRANCH 119 122 ATOM 122 CA GLY A 16 -0.323 -0.507 -0.509 0.00 0.00 +0.200 C BRANCH 122 123 ATOM 123 C GLY A 16 -1.560 -1.392 -0.386 0.00 0.00 +0.231 C ATOM 124 N GLY A 17 -1.545 -2.598 -1.025 0.00 0.00 -0.305 N ATOM 125 H GLY A 17 -2.385 -3.146 -0.874 0.00 0.00 +0.149 HD ATOM 126 O GLY A 16 -2.536 -1.078 0.288 0.00 0.00 -0.274 OA BRANCH 124 127 ATOM 127 CA GLY A 17 -0.397 -3.265 -1.610 0.00 0.00 +0.200 C BRANCH 127 128 ATOM 128 C GLY A 17 -0.802 -4.056 -2.856 0.00 0.00 +0.231 C ATOM 129 N VAL A 18 -0.172 -5.269 -2.971 0.00 0.00 -0.301 N ATOM 130 H VAL A 18 0.443 -5.594 -2.228 0.00 0.00 +0.150 HD ATOM 131 O GLY A 17 -1.597 -3.623 -3.691 0.00 0.00 -0.274 OA BRANCH 129 132 ATOM 132 CA VAL A 18 -0.459 -6.238 -4.040 0.00 0.00 +0.184 C BRANCH 132 133 ATOM 133 CB VAL A 18 0.128 -5.786 -5.395 0.00 0.00 +0.014 C ATOM 134 CG2 VAL A 18 1.653 -5.641 -5.367 0.00 0.00 +0.009 C ATOM 135 CG1 VAL A 18 -0.296 -6.693 -6.550 0.00 0.00 +0.009 C ENDBRANCH 132 133 BRANCH 132 136 ATOM 136 C VAL A 18 0.087 -7.583 -3.553 0.00 0.00 +0.326 C ATOM 137 O VAL A 18 0.917 -7.729 -2.671 0.00 0.00 -0.249 OA BRANCH 136 138 ATOM 138 OXT VAL A 18 -0.460 -8.642 -4.172 0.00 0.00 -0.479 OA ATOM 139 HXT VAL A 18 -0.034 -9.432 -3.776 0.00 0.00 +0.295 HD ENDBRANCH 136 138 ENDBRANCH 132 136 ENDBRANCH 129 132 ENDBRANCH 127 128 ENDBRANCH 124 127 ENDBRANCH 122 123 ENDBRANCH 119 122 ENDBRANCH 117 118 BRANCH 117 140 ATOM 140 CB ILE A 15 -1.657 3.161 1.637 0.00 0.00 +0.015 C ATOM 141 CG2 ILE A 15 -1.306 4.424 2.442 0.00 0.00 +0.010 C BRANCH 140 143 ATOM 142 CD1 ILE A 15 -3.701 1.676 1.136 0.00 0.00 +0.004 C ATOM 143 CG1 ILE A 15 -3.193 3.030 1.586 0.00 0.00 +0.002 C ENDBRANCH 140 143 ENDBRANCH 117 140 ENDBRANCH 113 117 ENDBRANCH 112 115 BRANCH 112 144 ATOM 144 CB SER A 14 -0.692 7.585 -2.210 0.00 0.00 +0.187 C BRANCH 144 145 ATOM 145 OG SER A 14 -1.491 8.634 -2.782 0.00 0.00 -0.393 OA ATOM 146 H SER A 14 -0.873 9.267 -3.187 0.00 0.00 +0.209 HD ENDBRANCH 144 145 ENDBRANCH 112 144 ENDBRANCH 108 112 ENDBRANCH 101 110 ENDBRANCH 100 103 BRANCH 100 147 ATOM 147 CB LEU A 12 -9.338 4.819 0.008 0.00 0.00 +0.034 C BRANCH 147 148 ATOM 148 CG LEU A 12 -10.511 3.920 -0.449 0.00 0.00 -0.015 C ATOM 149 CD2 LEU A 12 -11.832 4.414 0.148 0.00 0.00 +0.007 C ATOM 150 CD1 LEU A 12 -10.294 2.461 -0.035 0.00 0.00 +0.007 C ENDBRANCH 147 148 ENDBRANCH 100 147 ENDBRANCH 96 100 ENDBRANCH 95 98 BRANCH 95 151 ATOM 151 CB TYR A 11 -5.905 1.903 -2.350 0.00 0.00 +0.067 C BRANCH 151 152 ATOM 152 CG TYR A 11 -5.367 0.647 -3.006 0.00 0.00 -0.045 A ATOM 153 CD2 TYR A 11 -4.037 0.268 -2.810 0.00 0.00 +0.007 A ATOM 154 CE2 TYR A 11 -3.540 -0.903 -3.386 0.00 0.00 +0.045 A ATOM 155 CZ TYR A 11 -4.363 -1.689 -4.179 0.00 0.00 +0.117 A ATOM 156 CE1 TYR A 11 -5.681 -1.312 -4.410 0.00 0.00 +0.045 A ATOM 157 CD1 TYR A 11 -6.186 -0.150 -3.820 0.00 0.00 +0.007 A BRANCH 155 158 ATOM 158 OH TYR A 11 -3.914 -2.848 -4.739 0.00 0.00 -0.507 OA ATOM 159 HH TYR A 11 -3.065 -3.097 -4.313 0.00 0.00 +0.292 HD ENDBRANCH 155 158 ENDBRANCH 151 152 ENDBRANCH 95 151 ENDBRANCH 91 95 ENDBRANCH 89 93 ENDBRANCH 85 89 ENDBRANCH 1 87 BRANCH 1 160 ATOM 160 CB HIS A 9 -0.976 0.890 -5.518 0.00 0.00 +0.086 C BRANCH 160 161 ATOM 161 CG HIS A 9 -0.099 -0.124 -6.183 0.00 0.00 +0.038 A ATOM 162 ND1 HIS A 9 -0.421 -1.462 -6.235 0.00 0.00 -0.348 N ATOM 163 HD1 HIS A 9 -1.237 -1.911 -5.837 0.00 0.00 +0.166 HD ATOM 164 CE1 HIS A 9 0.554 -2.090 -6.958 0.00 0.00 +0.196 A ATOM 165 NE2 HIS A 9 1.485 -1.250 -7.351 0.00 0.00 -0.244 NA ATOM 166 CD2 HIS A 9 1.079 -0.027 -6.901 0.00 0.00 +0.133 A ENDBRANCH 160 161 ENDBRANCH 1 160 TORSDOF 63