REMARK Name = BDB058216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 9 -0.889 -4.104 -2.064 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N ALA A 10 -3.340 -4.346 -2.386 0.00 0.00 -0.303 N ATOM 3 H ALA A 10 -3.215 -5.292 -2.029 0.00 0.00 +0.149 HD ATOM 4 C TYR A 9 -2.268 -3.478 -2.389 0.00 0.00 +0.234 C ATOM 5 O TYR A 9 -2.405 -2.275 -2.617 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA ALA A 10 -4.723 -3.896 -2.547 0.00 0.00 +0.156 C ATOM 7 CB ALA A 10 -5.399 -4.689 -3.658 0.00 0.00 +0.038 C BRANCH 6 10 ATOM 8 N TYR A 11 -6.376 -3.199 -0.776 0.00 0.00 -0.302 N ATOM 9 H TYR A 11 -6.829 -3.462 0.098 0.00 0.00 +0.150 HD ATOM 10 C ALA A 10 -5.490 -4.131 -1.231 0.00 0.00 +0.234 C ATOM 11 O ALA A 10 -5.372 -5.184 -0.597 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 CA TYR A 11 -6.442 -1.775 -1.117 0.00 0.00 +0.163 C BRANCH 12 15 ATOM 13 N LEU A 12 -6.546 0.286 0.217 0.00 0.00 -0.302 N ATOM 14 H LEU A 12 -5.905 0.660 -0.483 0.00 0.00 +0.150 HD ATOM 15 C TYR A 11 -6.955 -1.020 0.133 0.00 0.00 +0.234 C ATOM 16 O TYR A 11 -7.689 -1.543 0.968 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 CA LEU A 12 -6.927 1.213 1.292 0.00 0.00 +0.159 C BRANCH 17 20 ATOM 18 CA PRO A 13 -6.766 5.018 0.454 0.00 0.00 +0.162 C ATOM 19 N PRO A 13 -7.154 3.729 1.055 0.00 0.00 -0.288 N ATOM 20 C LEU A 12 -6.455 2.586 0.759 0.00 0.00 +0.237 C ATOM 21 O LEU A 12 -5.410 2.654 0.096 0.00 0.00 -0.274 OA ATOM 22 CD PRO A 13 -8.488 3.812 1.628 0.00 0.00 +0.109 C ATOM 23 CG PRO A 13 -8.706 5.298 1.849 0.00 0.00 +0.021 C ATOM 24 CB PRO A 13 -7.994 5.916 0.651 0.00 0.00 +0.033 C BRANCH 18 27 ATOM 25 N SER A 14 -4.325 5.011 0.662 0.00 0.00 -0.301 N ATOM 26 H SER A 14 -4.452 4.057 0.307 0.00 0.00 +0.150 HD ATOM 27 C PRO A 13 -5.490 5.599 1.105 0.00 0.00 +0.234 C ATOM 28 O PRO A 13 -5.494 6.495 1.946 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 CA SER A 14 -3.008 5.326 1.236 0.00 0.00 +0.184 C BRANCH 29 32 ATOM 30 N ILE A 15 -2.142 3.762 -0.462 0.00 0.00 -0.302 N ATOM 31 H ILE A 15 -2.847 4.155 -1.081 0.00 0.00 +0.150 HD ATOM 32 C SER A 14 -2.011 4.221 0.833 0.00 0.00 +0.236 C ATOM 33 O SER A 14 -1.102 3.828 1.564 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 CA ILE A 15 -1.359 2.633 -0.972 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 C ILE A 15 -1.307 2.743 -2.509 0.00 0.00 +0.234 C ATOM 36 N GLY A 16 -0.302 2.018 -3.113 0.00 0.00 -0.305 N ATOM 37 H GLY A 16 0.196 1.329 -2.565 0.00 0.00 +0.149 HD ATOM 38 O ILE A 15 -2.129 3.407 -3.143 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 CA GLY A 16 -0.304 1.791 -4.544 0.00 0.00 +0.200 C BRANCH 39 40 ATOM 40 C GLY A 16 -0.525 0.297 -4.820 0.00 0.00 +0.231 C ATOM 41 N GLY A 17 -1.187 0.047 -6.001 0.00 0.00 -0.305 N ATOM 42 H GLY A 17 -1.287 0.823 -6.646 0.00 0.00 +0.149 HD ATOM 43 O GLY A 16 -0.120 -0.580 -4.057 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 CA GLY A 17 -1.216 -1.274 -6.613 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 C GLY A 17 -0.180 -1.298 -7.741 0.00 0.00 +0.231 C ATOM 46 N VAL A 18 -0.354 -2.163 -8.782 0.00 0.00 -0.301 N ATOM 47 H VAL A 18 0.420 -2.139 -9.446 0.00 0.00 +0.150 HD ATOM 48 O GLY A 17 0.786 -0.530 -7.757 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 CA VAL A 18 -1.149 -3.402 -8.794 0.00 0.00 +0.184 C BRANCH 49 50 ATOM 50 CB VAL A 18 -2.028 -3.486 -10.057 0.00 0.00 +0.014 C ATOM 51 CG2 VAL A 18 -2.961 -2.274 -10.171 0.00 0.00 +0.009 C ATOM 52 CG1 VAL A 18 -2.865 -4.770 -10.066 0.00 0.00 +0.009 C ENDBRANCH 49 50 BRANCH 49 53 ATOM 53 C VAL A 18 -0.107 -4.524 -8.791 0.00 0.00 +0.326 C ATOM 54 O VAL A 18 0.819 -4.614 -9.584 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 OXT VAL A 18 -0.228 -5.340 -7.726 0.00 0.00 -0.479 OA ATOM 56 HXT VAL A 18 0.685 -5.709 -7.586 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 49 53 ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 57 ATOM 57 CB ILE A 15 -1.962 1.295 -0.469 0.00 0.00 +0.015 C ATOM 58 CG2 ILE A 15 -3.127 0.819 -1.345 0.00 0.00 +0.010 C BRANCH 57 60 ATOM 59 CD1 ILE A 15 -1.362 -0.946 0.562 0.00 0.00 +0.004 C ATOM 60 CG1 ILE A 15 -0.894 0.191 -0.336 0.00 0.00 +0.002 C ENDBRANCH 57 60 ENDBRANCH 34 57 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 61 ATOM 61 CB SER A 14 -2.474 6.678 0.741 0.00 0.00 +0.187 C BRANCH 61 62 ATOM 62 OG SER A 14 -3.248 7.804 1.158 0.00 0.00 -0.393 OA ATOM 63 H SER A 14 -4.006 7.482 1.692 0.00 0.00 +0.209 HD ENDBRANCH 61 62 ENDBRANCH 29 61 ENDBRANCH 25 29 ENDBRANCH 18 27 ENDBRANCH 17 20 BRANCH 17 64 ATOM 64 CB LEU A 12 -6.181 0.855 2.593 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 CG LEU A 12 -6.726 1.524 3.870 0.00 0.00 -0.015 C ATOM 66 CD2 LEU A 12 -8.107 0.984 4.250 0.00 0.00 +0.007 C ATOM 67 CD1 LEU A 12 -5.757 1.302 5.034 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 17 64 ENDBRANCH 13 17 ENDBRANCH 12 15 BRANCH 12 68 ATOM 68 CB TYR A 11 -7.377 -1.517 -2.308 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 CG TYR A 11 -7.286 -0.105 -2.840 0.00 0.00 -0.045 A ATOM 70 CD2 TYR A 11 -6.157 0.312 -3.560 0.00 0.00 +0.007 A ATOM 71 CE2 TYR A 11 -6.059 1.629 -4.013 0.00 0.00 +0.045 A ATOM 72 CZ TYR A 11 -7.086 2.530 -3.745 0.00 0.00 +0.117 A ATOM 73 CE1 TYR A 11 -8.217 2.134 -3.040 0.00 0.00 +0.045 A ATOM 74 CD1 TYR A 11 -8.317 0.817 -2.592 0.00 0.00 +0.007 A BRANCH 72 75 ATOM 75 OH TYR A 11 -6.947 3.803 -4.209 0.00 0.00 -0.507 OA ATOM 76 HH TYR A 11 -7.687 4.344 -3.889 0.00 0.00 +0.292 HD ENDBRANCH 72 75 ENDBRANCH 68 69 ENDBRANCH 12 68 ENDBRANCH 8 12 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 77 ATOM 77 N TYR A 9 0.164 -3.138 -2.429 0.00 0.00 -0.302 N ATOM 78 H TYR A 9 -0.128 -2.298 -2.937 0.00 0.00 +0.150 HD ATOM 79 C HIS A 8 1.502 -3.484 -2.390 0.00 0.00 +0.234 C ATOM 80 O HIS A 8 1.883 -4.566 -1.947 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 CA HIS A 8 2.480 -2.421 -2.939 0.00 0.00 +0.165 C BRANCH 81 82 ATOM 82 N HIS A 8 3.725 -2.313 -2.165 0.00 0.00 -0.302 N ATOM 83 H HIS A 8 3.665 -1.768 -1.305 0.00 0.00 +0.150 HD ATOM 84 C LEU A 7 4.815 -3.156 -2.242 0.00 0.00 +0.234 C ATOM 85 O LEU A 7 4.805 -4.206 -2.880 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 CA LEU A 7 6.029 -2.724 -1.378 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 N LEU A 7 6.166 -1.264 -1.504 0.00 0.00 -0.302 N ATOM 88 H LEU A 7 5.406 -0.689 -1.161 0.00 0.00 +0.150 HD ATOM 89 C ILE A 6 7.196 -0.666 -2.198 0.00 0.00 +0.234 C ATOM 90 O ILE A 6 8.211 -1.282 -2.526 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 CA ILE A 6 6.988 0.837 -2.534 0.00 0.00 +0.162 C BRANCH 91 92 ATOM 92 N ILE A 6 5.602 1.285 -2.269 0.00 0.00 -0.302 N ATOM 93 H ILE A 6 4.920 0.845 -2.870 0.00 0.00 +0.150 HD ATOM 94 C PRO A 5 5.137 1.922 -1.137 0.00 0.00 +0.234 C ATOM 95 O PRO A 5 5.848 2.407 -0.264 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 CA PRO A 5 3.595 1.930 -1.021 0.00 0.00 +0.162 C ATOM 97 N PRO A 5 3.268 1.561 0.358 0.00 0.00 -0.288 N ATOM 98 C LEU A 4 3.514 0.269 0.771 0.00 0.00 +0.237 C ATOM 99 O LEU A 4 3.725 -0.608 -0.078 0.00 0.00 -0.274 OA ATOM 100 CD PRO A 5 2.549 2.634 1.035 0.00 0.00 +0.109 C ATOM 101 CG PRO A 5 2.857 3.868 0.201 0.00 0.00 +0.021 C ATOM 102 CB PRO A 5 3.003 3.321 -1.218 0.00 0.00 +0.033 C BRANCH 98 103 ATOM 103 CA LEU A 4 3.512 -0.077 2.271 0.00 0.00 +0.159 C BRANCH 103 104 ATOM 104 N LEU A 4 4.318 0.901 3.012 0.00 0.00 -0.302 N ATOM 105 H LEU A 4 4.615 1.721 2.497 0.00 0.00 +0.150 HD ATOM 106 C GLN A 3 5.240 0.490 3.968 0.00 0.00 +0.234 C ATOM 107 O GLN A 3 5.492 -0.688 4.186 0.00 0.00 -0.274 OA BRANCH 106 108 ATOM 108 CA GLN A 3 5.910 1.682 4.704 0.00 0.00 +0.159 C BRANCH 108 109 ATOM 109 N GLN A 3 4.785 2.530 5.146 0.00 0.00 -0.302 N ATOM 110 H GLN A 3 3.860 2.202 4.891 0.00 0.00 +0.150 HD ATOM 111 C LEU A 2 4.887 3.636 5.959 0.00 0.00 +0.234 C ATOM 112 O LEU A 2 5.961 4.087 6.353 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 CA LEU A 2 3.546 4.325 6.297 0.00 0.00 +0.159 C BRANCH 113 114 ATOM 114 N LEU A 2 3.101 4.996 5.073 0.00 0.00 -0.303 N ATOM 115 H LEU A 2 3.231 4.524 4.190 0.00 0.00 +0.149 HD ATOM 116 C SER A 1 2.348 6.154 5.111 0.00 0.00 +0.233 C ATOM 117 O SER A 1 1.970 6.665 6.162 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 CA SER A 1 1.980 6.730 3.732 0.00 0.00 +0.163 C BRANCH 118 119 ATOM 119 N SER A 1 3.179 6.745 2.853 0.00 0.00 -0.318 NA ATOM 120 H1 SER A 1 3.660 7.638 3.005 0.00 0.00 +0.119 HD ATOM 121 H2 SER A 1 3.863 6.063 3.181 0.00 0.00 +0.119 HD ENDBRANCH 118 119 BRANCH 118 122 ATOM 122 CB SER A 1 0.832 5.906 3.135 0.00 0.00 +0.183 C BRANCH 122 123 ATOM 123 OG SER A 1 -0.437 6.311 3.654 0.00 0.00 -0.393 OA ATOM 124 H SER A 1 -0.392 6.306 4.626 0.00 0.00 +0.209 HD ENDBRANCH 122 123 ENDBRANCH 118 122 ENDBRANCH 116 118 ENDBRANCH 113 114 BRANCH 113 125 ATOM 125 CB LEU A 2 2.457 3.370 6.815 0.00 0.00 +0.034 C BRANCH 125 126 ATOM 126 CG LEU A 2 2.869 2.503 8.020 0.00 0.00 -0.015 C ATOM 127 CD2 LEU A 2 3.185 3.344 9.258 0.00 0.00 +0.007 C ATOM 128 CD1 LEU A 2 1.748 1.506 8.341 0.00 0.00 +0.007 C ENDBRANCH 125 126 ENDBRANCH 113 125 ENDBRANCH 111 113 ENDBRANCH 108 109 BRANCH 108 129 ATOM 129 CB GLN A 3 6.821 1.219 5.852 0.00 0.00 +0.041 C BRANCH 129 130 ATOM 130 CG GLN A 3 8.149 1.987 5.868 0.00 0.00 +0.098 C BRANCH 130 131 ATOM 131 CD GLN A 3 8.674 2.185 7.274 0.00 0.00 +0.211 C ATOM 132 OE1 GLN A 3 9.713 1.688 7.688 0.00 0.00 -0.276 OA ATOM 133 NE2 GLN A 3 7.894 2.981 8.058 0.00 0.00 -0.329 N ATOM 134 HE21 GLN A 3 8.284 3.282 8.938 0.00 0.00 +0.145 HD ATOM 135 HE22 GLN A 3 7.230 3.615 7.611 0.00 0.00 +0.145 HD ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 108 129 ENDBRANCH 106 108 ENDBRANCH 103 104 BRANCH 103 136 ATOM 136 CB LEU A 4 2.079 -0.159 2.824 0.00 0.00 +0.034 C BRANCH 136 137 ATOM 137 CG LEU A 4 1.661 -1.538 3.380 0.00 0.00 -0.015 C ATOM 138 CD2 LEU A 4 2.388 -1.897 4.673 0.00 0.00 +0.007 C ATOM 139 CD1 LEU A 4 1.817 -2.663 2.353 0.00 0.00 +0.007 C ENDBRANCH 136 137 ENDBRANCH 103 136 ENDBRANCH 98 103 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 140 ATOM 140 CB ILE A 6 8.124 1.765 -2.027 0.00 0.00 +0.015 C ATOM 141 CG2 ILE A 6 8.683 1.337 -0.660 0.00 0.00 +0.010 C BRANCH 140 142 ATOM 142 CG1 ILE A 6 9.301 1.869 -3.028 0.00 0.00 +0.002 C ATOM 143 CD1 ILE A 6 8.954 2.608 -4.315 0.00 0.00 +0.004 C ENDBRANCH 140 142 ENDBRANCH 91 140 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 144 ATOM 144 CB LEU A 7 5.842 -3.119 0.097 0.00 0.00 +0.034 C BRANCH 144 145 ATOM 145 CG LEU A 7 6.679 -4.333 0.557 0.00 0.00 -0.015 C ATOM 146 CD2 LEU A 7 8.180 -4.038 0.536 0.00 0.00 +0.007 C ATOM 147 CD1 LEU A 7 6.369 -5.601 -0.239 0.00 0.00 +0.007 C ENDBRANCH 144 145 ENDBRANCH 86 144 ENDBRANCH 84 86 ENDBRANCH 81 82 BRANCH 81 148 ATOM 148 CB HIS A 8 2.701 -2.447 -4.463 0.00 0.00 +0.086 C BRANCH 148 149 ATOM 149 CG HIS A 8 2.642 -3.754 -5.178 0.00 0.00 +0.038 A ATOM 150 ND1 HIS A 8 2.999 -4.972 -4.652 0.00 0.00 -0.348 N ATOM 151 HD1 HIS A 8 3.424 -5.123 -3.739 0.00 0.00 +0.166 HD ATOM 152 CE1 HIS A 8 2.726 -5.925 -5.591 0.00 0.00 +0.196 A ATOM 153 NE2 HIS A 8 2.247 -5.397 -6.696 0.00 0.00 -0.244 NA ATOM 154 CD2 HIS A 8 2.303 -4.041 -6.483 0.00 0.00 +0.133 A ENDBRANCH 148 149 ENDBRANCH 81 148 ENDBRANCH 79 81 ENDBRANCH 1 77 BRANCH 1 155 ATOM 155 CB TYR A 9 -0.836 -4.502 -0.570 0.00 0.00 +0.067 C BRANCH 155 156 ATOM 156 CG TYR A 9 -1.275 -5.926 -0.315 0.00 0.00 -0.045 A ATOM 157 CD2 TYR A 9 -2.455 -6.197 0.393 0.00 0.00 +0.007 A ATOM 158 CE2 TYR A 9 -2.888 -7.513 0.575 0.00 0.00 +0.045 A ATOM 159 CZ TYR A 9 -2.126 -8.560 0.069 0.00 0.00 +0.117 A ATOM 160 CE1 TYR A 9 -0.936 -8.312 -0.599 0.00 0.00 +0.045 A ATOM 161 CD1 TYR A 9 -0.508 -6.999 -0.791 0.00 0.00 +0.007 A BRANCH 159 162 ATOM 162 OH TYR A 9 -2.533 -9.856 0.203 0.00 0.00 -0.507 OA ATOM 163 HH TYR A 9 -3.361 -9.873 0.709 0.00 0.00 +0.292 HD ENDBRANCH 159 162 ENDBRANCH 155 156 ENDBRANCH 1 155 TORSDOF 63