REMARK Name = BDB058202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 9 -0.392 -0.055 -3.773 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 9 0.075 0.554 -2.524 0.00 0.00 -0.302 N ATOM 3 H HIS A 9 -0.401 0.337 -1.653 0.00 0.00 +0.150 HD ATOM 4 C HIS A 8 0.901 1.654 -2.543 0.00 0.00 +0.234 C ATOM 5 O HIS A 8 1.190 2.226 -3.593 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA HIS A 8 1.493 2.090 -1.193 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N HIS A 8 0.980 1.331 -0.047 0.00 0.00 -0.302 N ATOM 8 H HIS A 8 1.351 0.414 0.160 0.00 0.00 +0.150 HD ATOM 9 C LEU A 7 0.213 1.949 0.918 0.00 0.00 +0.234 C ATOM 10 O LEU A 7 -0.243 3.082 0.775 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA LEU A 7 0.130 1.215 2.276 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 7 0.521 -0.197 2.268 0.00 0.00 -0.302 N ATOM 13 H LEU A 7 1.165 -0.471 3.008 0.00 0.00 +0.150 HD ATOM 14 C ILE A 6 -0.381 -1.172 1.881 0.00 0.00 +0.234 C ATOM 15 O ILE A 6 -1.395 -0.918 1.240 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ILE A 6 0.024 -2.608 2.276 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 N ILE A 6 -1.177 -3.396 2.567 0.00 0.00 -0.302 N ATOM 18 H ILE A 6 -2.066 -3.015 2.245 0.00 0.00 +0.150 HD ATOM 19 C PRO A 5 -1.306 -4.463 3.427 0.00 0.00 +0.234 C ATOM 20 O PRO A 5 -2.429 -4.924 3.647 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PRO A 5 -0.024 -5.053 4.056 0.00 0.00 +0.162 C ATOM 22 N PRO A 5 -0.001 -5.096 5.511 0.00 0.00 -0.288 N ATOM 23 C LEU A 4 0.025 -3.899 6.207 0.00 0.00 +0.237 C ATOM 24 O LEU A 4 -0.466 -2.880 5.717 0.00 0.00 -0.274 OA ATOM 25 CD PRO A 5 0.441 -6.391 5.981 0.00 0.00 +0.109 C ATOM 26 CG PRO A 5 -0.009 -7.331 4.880 0.00 0.00 +0.021 C ATOM 27 CB PRO A 5 0.199 -6.507 3.613 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 CA LEU A 4 0.816 -3.871 7.546 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LEU A 4 2.248 -3.673 7.262 0.00 0.00 -0.302 N ATOM 30 H LEU A 4 2.907 -4.245 7.771 0.00 0.00 +0.150 HD ATOM 31 C GLN A 3 2.726 -2.536 6.639 0.00 0.00 +0.234 C ATOM 32 O GLN A 3 2.008 -1.743 6.033 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA GLN A 3 4.258 -2.400 6.587 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N GLN A 3 4.611 -2.926 5.272 0.00 0.00 -0.302 N ATOM 35 H GLN A 3 3.903 -2.812 4.552 0.00 0.00 +0.150 HD ATOM 36 C LEU A 2 5.919 -3.006 4.835 0.00 0.00 +0.234 C ATOM 37 O LEU A 2 6.877 -2.746 5.562 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 CA LEU A 2 6.064 -3.421 3.361 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 N LEU A 2 6.976 -2.517 2.689 0.00 0.00 -0.303 N ATOM 40 H LEU A 2 7.946 -2.454 2.995 0.00 0.00 +0.149 HD ATOM 41 C SER A 1 6.534 -1.416 1.982 0.00 0.00 +0.233 C ATOM 42 O SER A 1 5.345 -1.226 1.722 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA SER A 1 7.654 -0.434 1.605 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N SER A 1 8.949 -1.159 1.440 0.00 0.00 -0.318 NA ATOM 45 H1 SER A 1 9.622 -0.437 1.154 0.00 0.00 +0.119 HD ATOM 46 H2 SER A 1 8.869 -1.740 0.604 0.00 0.00 +0.119 HD ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 CB SER A 1 7.281 0.353 0.342 0.00 0.00 +0.183 C BRANCH 47 48 ATOM 48 OG SER A 1 8.370 1.197 -0.034 0.00 0.00 -0.393 OA ATOM 49 H SER A 1 8.058 1.746 -0.776 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 6.388 -4.906 3.141 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 CG LEU A 2 7.608 -5.577 3.813 0.00 0.00 -0.015 C ATOM 52 CD2 LEU A 2 8.909 -4.784 3.724 0.00 0.00 +0.007 C ATOM 53 CD1 LEU A 2 7.330 -6.019 5.253 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 4.645 -0.921 6.758 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 CG GLN A 3 4.295 -0.389 8.152 0.00 0.00 +0.098 C BRANCH 55 56 ATOM 56 CD GLN A 3 4.466 1.111 8.250 0.00 0.00 +0.211 C ATOM 57 OE1 GLN A 3 4.718 1.849 7.308 0.00 0.00 -0.276 OA ATOM 58 NE2 GLN A 3 4.260 1.618 9.503 0.00 0.00 -0.329 N ATOM 59 HE21 GLN A 3 4.049 1.048 10.309 0.00 0.00 +0.145 HD ATOM 60 HE22 GLN A 3 4.338 2.619 9.611 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 0.251 -2.839 8.540 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 CG LEU A 4 0.463 -3.220 10.019 0.00 0.00 -0.015 C ATOM 63 CD2 LEU A 4 1.937 -3.314 10.419 0.00 0.00 +0.007 C ATOM 64 CD1 LEU A 4 -0.248 -2.216 10.933 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 0.886 -3.310 1.196 0.00 0.00 +0.015 C ATOM 66 CG2 ILE A 6 0.180 -3.339 -0.165 0.00 0.00 +0.010 C BRANCH 65 67 ATOM 67 CG1 ILE A 6 2.300 -2.706 1.087 0.00 0.00 +0.002 C ATOM 68 CD1 ILE A 6 3.285 -3.648 0.397 0.00 0.00 +0.004 C ENDBRANCH 65 67 ENDBRANCH 16 65 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 69 ATOM 69 CB LEU A 7 0.938 2.019 3.320 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 CG LEU A 7 2.406 2.364 2.970 0.00 0.00 -0.015 C ATOM 71 CD2 LEU A 7 3.301 1.143 2.767 0.00 0.00 +0.007 C ATOM 72 CD1 LEU A 7 2.998 3.241 4.079 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 11 69 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 73 ATOM 73 CB HIS A 8 3.032 1.979 -1.267 0.00 0.00 +0.086 C BRANCH 73 74 ATOM 74 CG HIS A 8 3.652 3.129 -1.991 0.00 0.00 +0.038 A ATOM 75 ND1 HIS A 8 3.992 3.087 -3.326 0.00 0.00 -0.348 N ATOM 76 HD1 HIS A 8 3.839 2.322 -3.973 0.00 0.00 +0.166 HD ATOM 77 CE1 HIS A 8 4.482 4.314 -3.662 0.00 0.00 +0.196 A ATOM 78 NE2 HIS A 8 4.469 5.140 -2.644 0.00 0.00 -0.244 NA ATOM 79 CD2 HIS A 8 3.956 4.416 -1.601 0.00 0.00 +0.133 A ENDBRANCH 73 74 ENDBRANCH 6 73 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 82 ATOM 80 N ALA A 10 -2.512 1.103 -3.324 0.00 0.00 -0.303 N ATOM 81 H ALA A 10 -1.921 1.750 -2.788 0.00 0.00 +0.149 HD ATOM 82 C HIS A 9 -1.886 0.133 -4.066 0.00 0.00 +0.234 C ATOM 83 O HIS A 9 -2.436 -0.491 -4.974 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 CA ALA A 10 -3.888 1.534 -3.538 0.00 0.00 +0.156 C ATOM 85 CB ALA A 10 -4.123 2.050 -4.950 0.00 0.00 +0.038 C BRANCH 84 88 ATOM 86 N TYR A 11 -6.224 0.787 -2.928 0.00 0.00 -0.302 N ATOM 87 H TYR A 11 -6.756 -0.003 -2.580 0.00 0.00 +0.150 HD ATOM 88 C ALA A 10 -4.905 0.450 -3.113 0.00 0.00 +0.234 C ATOM 89 O ALA A 10 -4.611 -0.722 -2.870 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 CA TYR A 11 -6.752 2.122 -2.583 0.00 0.00 +0.163 C BRANCH 90 93 ATOM 91 N LEU A 12 -5.739 1.577 -0.408 0.00 0.00 -0.302 N ATOM 92 H LEU A 12 -5.660 0.642 -0.803 0.00 0.00 +0.150 HD ATOM 93 C TYR A 11 -6.516 2.483 -1.093 0.00 0.00 +0.234 C ATOM 94 O TYR A 11 -6.923 3.526 -0.589 0.00 0.00 -0.274 OA BRANCH 91 95 ATOM 95 CA LEU A 12 -5.325 1.761 0.980 0.00 0.00 +0.159 C BRANCH 95 98 ATOM 96 CA PRO A 13 -3.693 5.188 1.692 0.00 0.00 +0.162 C ATOM 97 N PRO A 13 -4.482 3.955 1.810 0.00 0.00 -0.288 N ATOM 98 C LEU A 12 -4.248 2.873 0.957 0.00 0.00 +0.237 C ATOM 99 O LEU A 12 -3.291 2.816 0.186 0.00 0.00 -0.274 OA ATOM 100 CD PRO A 13 -4.484 3.642 3.229 0.00 0.00 +0.109 C ATOM 101 CG PRO A 13 -3.050 3.966 3.672 0.00 0.00 +0.021 C ATOM 102 CB PRO A 13 -2.518 4.970 2.640 0.00 0.00 +0.033 C BRANCH 96 105 ATOM 103 N SER A 14 -2.554 5.163 -0.524 0.00 0.00 -0.301 N ATOM 104 H SER A 14 -2.387 4.173 -0.303 0.00 0.00 +0.150 HD ATOM 105 C PRO A 13 -3.378 5.844 0.325 0.00 0.00 +0.234 C ATOM 106 O PRO A 13 -3.832 6.948 0.018 0.00 0.00 -0.274 OA BRANCH 103 107 ATOM 107 CA SER A 14 -2.226 5.598 -1.886 0.00 0.00 +0.184 C BRANCH 107 110 ATOM 108 N ILE A 15 -0.115 4.960 -3.103 0.00 0.00 -0.302 N ATOM 109 H ILE A 15 0.456 4.148 -3.323 0.00 0.00 +0.150 HD ATOM 110 C SER A 14 -1.227 4.560 -2.420 0.00 0.00 +0.236 C ATOM 111 O SER A 14 -1.379 3.350 -2.227 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 CA ILE A 15 -0.095 5.996 -4.146 0.00 0.00 +0.162 C BRANCH 112 113 ATOM 113 C ILE A 15 -0.198 5.197 -5.472 0.00 0.00 +0.234 C ATOM 114 N GLY A 16 0.787 4.252 -5.656 0.00 0.00 -0.305 N ATOM 115 H GLY A 16 1.560 4.162 -5.000 0.00 0.00 +0.149 HD ATOM 116 O ILE A 15 -1.074 5.412 -6.304 0.00 0.00 -0.274 OA BRANCH 114 117 ATOM 117 CA GLY A 16 0.747 3.292 -6.736 0.00 0.00 +0.200 C BRANCH 117 118 ATOM 118 C GLY A 16 2.059 2.506 -6.806 0.00 0.00 +0.231 C ATOM 119 N TYR A 17 2.122 1.411 -7.613 0.00 0.00 -0.302 N ATOM 120 H TYR A 17 3.039 0.959 -7.634 0.00 0.00 +0.150 HD ATOM 121 O GLY A 16 3.071 2.852 -6.188 0.00 0.00 -0.274 OA BRANCH 119 122 ATOM 122 CA TYR A 17 1.022 0.659 -8.232 0.00 0.00 +0.163 C BRANCH 122 123 ATOM 123 C TYR A 17 1.603 -0.730 -8.559 0.00 0.00 +0.234 C ATOM 124 N VAL A 18 0.701 -1.766 -8.668 0.00 0.00 -0.301 N ATOM 125 H VAL A 18 -0.285 -1.601 -8.493 0.00 0.00 +0.150 HD ATOM 126 O TYR A 17 2.814 -0.894 -8.722 0.00 0.00 -0.274 OA BRANCH 124 127 ATOM 127 CA VAL A 18 1.167 -3.143 -8.886 0.00 0.00 +0.184 C BRANCH 127 128 ATOM 128 CB VAL A 18 1.689 -3.753 -7.553 0.00 0.00 +0.014 C ATOM 129 CG2 VAL A 18 2.646 -4.923 -7.789 0.00 0.00 +0.009 C ATOM 130 CG1 VAL A 18 0.587 -4.145 -6.563 0.00 0.00 +0.009 C ENDBRANCH 127 128 BRANCH 127 131 ATOM 131 C VAL A 18 0.117 -3.946 -9.667 0.00 0.00 +0.326 C ATOM 132 O VAL A 18 -0.476 -3.602 -10.683 0.00 0.00 -0.249 OA BRANCH 131 133 ATOM 133 OXT VAL A 18 -0.140 -5.174 -9.174 0.00 0.00 -0.479 OA ATOM 134 HXT VAL A 18 -0.816 -5.566 -9.766 0.00 0.00 +0.295 HD ENDBRANCH 131 133 ENDBRANCH 127 131 ENDBRANCH 124 127 ENDBRANCH 122 123 BRANCH 122 135 ATOM 135 CB TYR A 17 0.508 1.327 -9.517 0.00 0.00 +0.067 C BRANCH 135 136 ATOM 136 CG TYR A 17 -0.973 1.116 -9.719 0.00 0.00 -0.045 A ATOM 137 CD2 TYR A 17 -1.442 0.018 -10.448 0.00 0.00 +0.007 A ATOM 138 CE2 TYR A 17 -2.811 -0.206 -10.590 0.00 0.00 +0.045 A ATOM 139 CZ TYR A 17 -3.716 0.683 -10.016 0.00 0.00 +0.117 A ATOM 140 CE1 TYR A 17 -3.271 1.795 -9.309 0.00 0.00 +0.045 A ATOM 141 CD1 TYR A 17 -1.902 2.010 -9.159 0.00 0.00 +0.007 A BRANCH 139 142 ATOM 142 OH TYR A 17 -5.045 0.435 -10.183 0.00 0.00 -0.507 OA ATOM 143 HH TYR A 17 -5.547 1.086 -9.665 0.00 0.00 +0.292 HD ENDBRANCH 139 142 ENDBRANCH 135 136 ENDBRANCH 122 135 ENDBRANCH 119 122 ENDBRANCH 117 118 ENDBRANCH 114 117 ENDBRANCH 112 113 BRANCH 112 144 ATOM 144 CB ILE A 15 1.187 6.861 -4.080 0.00 0.00 +0.015 C ATOM 145 CG2 ILE A 15 1.182 7.907 -5.202 0.00 0.00 +0.010 C BRANCH 144 147 ATOM 146 CD1 ILE A 15 2.591 8.365 -2.532 0.00 0.00 +0.004 C ATOM 147 CG1 ILE A 15 1.324 7.531 -2.695 0.00 0.00 +0.002 C ENDBRANCH 144 147 ENDBRANCH 112 144 ENDBRANCH 108 112 ENDBRANCH 107 110 BRANCH 107 148 ATOM 148 CB SER A 14 -3.454 5.612 -2.813 0.00 0.00 +0.187 C BRANCH 148 149 ATOM 149 OG SER A 14 -4.305 6.734 -2.614 0.00 0.00 -0.393 OA ATOM 150 H SER A 14 -4.262 6.960 -1.657 0.00 0.00 +0.209 HD ENDBRANCH 148 149 ENDBRANCH 107 148 ENDBRANCH 103 107 ENDBRANCH 96 105 ENDBRANCH 95 98 BRANCH 95 151 ATOM 151 CB LEU A 12 -4.711 0.454 1.513 0.00 0.00 +0.034 C BRANCH 151 152 ATOM 152 CG LEU A 12 -5.719 -0.575 2.068 0.00 0.00 -0.015 C ATOM 153 CD2 LEU A 12 -4.996 -1.910 2.304 0.00 0.00 +0.007 C ATOM 154 CD1 LEU A 12 -6.945 -0.817 1.183 0.00 0.00 +0.007 C ENDBRANCH 151 152 ENDBRANCH 95 151 ENDBRANCH 91 95 ENDBRANCH 90 93 BRANCH 90 155 ATOM 155 CB TYR A 11 -8.246 2.252 -2.949 0.00 0.00 +0.067 C BRANCH 155 156 ATOM 156 CG TYR A 11 -9.158 1.326 -2.175 0.00 0.00 -0.045 A ATOM 157 CD2 TYR A 11 -9.447 0.038 -2.647 0.00 0.00 +0.007 A ATOM 158 CE2 TYR A 11 -10.253 -0.822 -1.901 0.00 0.00 +0.045 A ATOM 159 CZ TYR A 11 -10.772 -0.399 -0.682 0.00 0.00 +0.117 A ATOM 160 CE1 TYR A 11 -10.510 0.879 -0.202 0.00 0.00 +0.045 A ATOM 161 CD1 TYR A 11 -9.703 1.741 -0.949 0.00 0.00 +0.007 A BRANCH 159 162 ATOM 162 OH TYR A 11 -11.548 -1.272 0.015 0.00 0.00 -0.507 OA ATOM 163 HH TYR A 11 -11.820 -0.847 0.844 0.00 0.00 +0.292 HD ENDBRANCH 159 162 ENDBRANCH 155 156 ENDBRANCH 90 155 ENDBRANCH 86 90 ENDBRANCH 84 88 ENDBRANCH 80 84 ENDBRANCH 1 82 BRANCH 1 164 ATOM 164 CB HIS A 9 -0.005 -1.541 -3.833 0.00 0.00 +0.086 C BRANCH 164 165 ATOM 165 CG HIS A 9 1.477 -1.765 -3.773 0.00 0.00 +0.038 A ATOM 166 ND1 HIS A 9 2.034 -2.914 -3.266 0.00 0.00 -0.348 N ATOM 167 HD1 HIS A 9 1.533 -3.734 -2.954 0.00 0.00 +0.166 HD ATOM 168 CE1 HIS A 9 3.389 -2.791 -3.342 0.00 0.00 +0.196 A ATOM 169 NE2 HIS A 9 3.740 -1.639 -3.861 0.00 0.00 -0.244 NA ATOM 170 CD2 HIS A 9 2.563 -1.007 -4.163 0.00 0.00 +0.133 A ENDBRANCH 164 165 ENDBRANCH 1 164 TORSDOF 65