REMARK Name = BDB061459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 5 2.105 -1.063 -5.330 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C ARG A 5 2.891 -2.337 -4.937 0.00 0.00 +0.234 C ATOM 3 N ALA A 6 3.808 -2.257 -3.902 0.00 0.00 -0.303 N ATOM 4 H ALA A 6 4.075 -1.357 -3.554 0.00 0.00 +0.149 HD ATOM 5 O ARG A 5 2.688 -3.405 -5.515 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA ALA A 6 4.821 -3.322 -3.832 0.00 0.00 +0.156 C ATOM 7 CB ALA A 6 5.838 -3.168 -4.969 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C ALA A 6 5.545 -3.403 -2.475 0.00 0.00 +0.234 C ATOM 9 N PHE A 7 4.725 -3.264 -1.379 0.00 0.00 -0.302 N ATOM 10 H PHE A 7 3.718 -3.278 -1.525 0.00 0.00 +0.150 HD ATOM 11 O ALA A 6 6.739 -3.680 -2.374 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 CA PHE A 7 5.232 -3.444 -0.022 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C PHE A 7 4.283 -4.358 0.783 0.00 0.00 +0.234 C ATOM 14 N PHE A 8 4.798 -4.846 1.968 0.00 0.00 -0.302 N ATOM 15 H PHE A 8 5.782 -4.648 2.124 0.00 0.00 +0.150 HD ATOM 16 O PHE A 7 3.129 -4.593 0.409 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA PHE A 8 4.033 -5.071 3.198 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 C PHE A 8 2.718 -5.910 3.199 0.00 0.00 +0.234 C ATOM 19 N THR A 9 2.439 -6.469 4.431 0.00 0.00 -0.300 N ATOM 20 H THR A 9 3.006 -6.171 5.221 0.00 0.00 +0.150 HD ATOM 21 O PHE A 8 1.948 -6.037 2.253 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA THR A 9 1.047 -6.762 4.814 0.00 0.00 +0.187 C BRANCH 22 23 ATOM 23 C THR A 9 0.572 -5.456 5.477 0.00 0.00 +0.236 C ATOM 24 N ASP A 10 -0.391 -4.679 4.911 0.00 0.00 -0.302 N ATOM 25 H ASP A 10 -0.522 -3.808 5.423 0.00 0.00 +0.150 HD ATOM 26 O THR A 9 1.138 -5.042 6.489 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA ASP A 10 -0.924 -4.677 3.552 0.00 0.00 +0.169 C BRANCH 27 28 ATOM 28 C ASP A 10 -0.384 -3.432 2.790 0.00 0.00 +0.234 C ATOM 29 N GLN A 11 -0.133 -3.673 1.448 0.00 0.00 -0.302 N ATOM 30 H GLN A 11 0.293 -4.581 1.260 0.00 0.00 +0.150 HD ATOM 31 O ASP A 10 -0.231 -2.338 3.318 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 CA GLN A 11 0.207 -2.573 0.517 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C GLN A 11 0.134 -3.037 -0.960 0.00 0.00 +0.234 C ATOM 34 N UNK A 12 0.772 -4.228 -1.224 0.00 0.00 -0.301 N ATOM 35 H UNK A 12 0.977 -4.865 -0.450 0.00 0.00 +0.150 HD ATOM 36 O GLN A 11 -0.300 -2.307 -1.858 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C UNK A 12 0.882 -4.776 -2.577 0.00 0.00 +0.184 C BRANCH 37 38 ATOM 38 C UNK A 12 -0.484 -5.332 -3.046 0.00 0.00 +0.233 C ATOM 39 O UNK A 12 -1.326 -5.800 -2.284 0.00 0.00 -0.274 OA ATOM 40 N UNK A 12 -0.689 -5.334 -4.402 0.00 0.00 -0.328 N ATOM 41 H UNK A 12 -1.524 -5.776 -4.745 0.00 0.00 +0.145 HD ATOM 42 H UNK A 12 -0.198 -4.675 -4.996 0.00 0.00 +0.145 HD ENDBRANCH 37 38 BRANCH 37 43 ATOM 43 C UNK A 12 1.898 -5.936 -2.580 0.00 0.00 +0.187 C BRANCH 43 44 ATOM 44 O UNK A 12 2.220 -6.351 -3.901 0.00 0.00 -0.393 OA ATOM 45 H UNK A 12 2.847 -7.089 -3.818 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 46 ATOM 46 CB GLN A 11 1.613 -2.013 0.797 0.00 0.00 +0.041 C BRANCH 46 47 ATOM 47 CG GLN A 11 1.655 -0.647 1.486 0.00 0.00 +0.098 C BRANCH 47 48 ATOM 48 CD GLN A 11 2.094 0.445 0.535 0.00 0.00 +0.211 C ATOM 49 OE1 GLN A 11 2.046 0.345 -0.686 0.00 0.00 -0.276 OA ATOM 50 NE2 GLN A 11 2.457 1.609 1.163 0.00 0.00 -0.329 N ATOM 51 HE21 GLN A 11 2.361 1.696 2.164 0.00 0.00 +0.145 HD ATOM 52 HE22 GLN A 11 2.030 2.401 0.680 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 32 46 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 53 ATOM 53 CB ASP A 10 -2.459 -4.630 3.537 0.00 0.00 +0.152 C BRANCH 53 54 ATOM 54 CG ASP A 10 -3.018 -3.412 4.225 0.00 0.00 +0.307 C ATOM 55 OD1 ASP A 10 -2.598 -2.909 5.254 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 OD2 ASP A 10 -4.101 -2.913 3.591 0.00 0.00 -0.481 OA ATOM 57 HD2 ASP A 10 -4.397 -2.199 4.191 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 27 53 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 58 ATOM 58 CB THR A 9 1.011 -7.926 5.836 0.00 0.00 +0.141 C ATOM 59 CG2 THR A 9 -0.406 -8.254 6.291 0.00 0.00 +0.040 C BRANCH 58 60 ATOM 60 OG1 THR A 9 1.585 -9.114 5.259 0.00 0.00 -0.390 OA ATOM 61 HG1 THR A 9 1.212 -9.236 4.370 0.00 0.00 +0.210 HD ENDBRANCH 58 60 ENDBRANCH 22 58 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 62 ATOM 62 CB PHE A 8 3.721 -3.747 3.940 0.00 0.00 +0.067 C BRANCH 62 63 ATOM 63 CG PHE A 8 4.877 -2.970 4.551 0.00 0.00 -0.045 A ATOM 64 CD2 PHE A 8 6.097 -3.546 4.928 0.00 0.00 +0.004 A ATOM 65 CE2 PHE A 8 7.095 -2.754 5.512 0.00 0.00 +0.000 A ATOM 66 CZ PHE A 8 6.874 -1.400 5.745 0.00 0.00 +0.000 A ATOM 67 CE1 PHE A 8 5.655 -0.831 5.410 0.00 0.00 +0.000 A ATOM 68 CD1 PHE A 8 4.652 -1.608 4.832 0.00 0.00 +0.004 A ENDBRANCH 62 63 ENDBRANCH 17 62 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 69 ATOM 69 CB PHE A 7 5.327 -2.099 0.711 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 CG PHE A 7 6.511 -1.250 0.338 0.00 0.00 -0.045 A ATOM 71 CD2 PHE A 7 7.799 -1.619 0.739 0.00 0.00 +0.004 A ATOM 72 CE2 PHE A 7 8.898 -0.825 0.399 0.00 0.00 +0.000 A ATOM 73 CZ PHE A 7 8.718 0.337 -0.352 0.00 0.00 +0.000 A ATOM 74 CE1 PHE A 7 7.436 0.710 -0.756 0.00 0.00 +0.000 A ATOM 75 CD1 PHE A 7 6.336 -0.085 -0.426 0.00 0.00 +0.004 A ENDBRANCH 69 70 ENDBRANCH 12 69 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 77 ATOM 76 C ARG A 4 -0.251 -1.769 -5.397 0.00 0.00 +0.234 C ATOM 77 N ARG A 5 0.738 -1.031 -4.784 0.00 0.00 -0.302 N ATOM 78 H ARG A 5 0.427 -0.130 -4.420 0.00 0.00 +0.150 HD ATOM 79 O ARG A 4 -0.057 -2.815 -6.029 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 CA ARG A 4 -1.612 -1.036 -5.496 0.00 0.00 +0.159 C BRANCH 80 82 ATOM 81 C SER A 3 -2.945 0.556 -4.182 0.00 0.00 +0.236 C ATOM 82 N ARG A 4 -1.781 -0.161 -4.338 0.00 0.00 -0.302 N ATOM 83 H ARG A 4 -1.496 -0.642 -3.479 0.00 0.00 +0.150 HD ATOM 84 O SER A 3 -3.088 1.667 -4.684 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 CA SER A 3 -4.095 -0.194 -3.460 0.00 0.00 +0.184 C BRANCH 85 87 ATOM 86 C LEU A 2 -4.841 0.354 -1.075 0.00 0.00 +0.234 C ATOM 87 N SER A 3 -4.678 0.624 -2.392 0.00 0.00 -0.301 N ATOM 88 H SER A 3 -5.250 1.407 -2.693 0.00 0.00 +0.150 HD ATOM 89 O LEU A 2 -5.599 1.085 -0.424 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 CA LEU A 2 -3.991 -0.723 -0.366 0.00 0.00 +0.161 C BRANCH 90 92 ATOM 91 C UNK A 1 -2.467 0.794 0.856 0.00 0.00 +0.235 C ATOM 92 N LEU A 2 -3.534 -0.077 0.878 0.00 0.00 -0.302 N ATOM 93 H LEU A 2 -4.287 0.194 1.504 0.00 0.00 +0.150 HD ATOM 94 O UNK A 1 -1.765 0.993 -0.132 0.00 0.00 -0.274 OA BRANCH 91 100 ATOM 95 CA SER A 3 -2.709 4.584 0.827 0.00 0.00 +0.162 C ATOM 96 C SER A 3 -3.568 3.815 1.878 0.00 0.00 +0.234 C ATOM 97 O SER A 3 -4.555 4.380 2.374 0.00 0.00 -0.274 OA ATOM 98 N UNK A 1 -3.337 2.563 2.341 0.00 0.00 -0.302 N ATOM 99 H UNK A 1 -4.017 2.348 3.063 0.00 0.00 +0.150 HD ATOM 100 C UNK A 1 -2.255 1.591 2.163 0.00 0.00 +0.169 C ATOM 101 C UNK A 1 -2.182 0.622 3.351 0.00 0.00 +0.101 C ATOM 102 S UNK A 1 -1.890 1.547 4.903 0.00 0.00 -0.149 S ATOM 103 C UNK A 1 -0.082 1.674 4.797 0.00 0.00 +0.164 C ATOM 104 C UNK A 1 0.452 2.528 5.933 0.00 0.00 +0.223 C ATOM 105 O UNK A 1 0.702 2.066 7.051 0.00 0.00 -0.275 OA ATOM 106 N UNK A 1 0.672 3.857 5.723 0.00 0.00 -0.303 N ATOM 107 H UNK A 1 1.177 4.289 6.498 0.00 0.00 +0.149 HD ATOM 108 C UNK A 1 0.107 4.795 4.719 0.00 0.00 +0.163 C ATOM 109 C UNK A 1 1.312 5.317 3.907 0.00 0.00 +0.234 C ATOM 110 O UNK A 1 2.423 5.443 4.444 0.00 0.00 -0.274 OA ATOM 111 N LEU A 2 1.176 5.744 2.623 0.00 0.00 -0.302 N ATOM 112 H LEU A 2 2.095 5.862 2.196 0.00 0.00 +0.150 HD ATOM 113 CA LEU A 2 0.022 5.780 1.717 0.00 0.00 +0.159 C ATOM 114 C LEU A 2 -0.202 4.382 1.085 0.00 0.00 +0.234 C ATOM 115 O LEU A 2 0.709 3.549 1.050 0.00 0.00 -0.274 OA ATOM 116 N SER A 3 -1.390 4.057 0.489 0.00 0.00 -0.302 N ATOM 117 H SER A 3 -1.357 3.145 0.063 0.00 0.00 +0.150 HD BRANCH 95 118 ATOM 118 CB SER A 3 -3.625 4.897 -0.405 0.00 0.00 +0.015 C ATOM 119 CG2 SER A 3 -3.638 6.407 -0.684 0.00 0.00 +0.010 C BRANCH 118 121 ATOM 120 CD1 SER A 3 -4.506 4.109 -2.640 0.00 0.00 +0.004 C ATOM 121 CG1 SER A 3 -3.311 4.108 -1.697 0.00 0.00 +0.002 C ENDBRANCH 118 121 ENDBRANCH 95 118 BRANCH 108 122 ATOM 122 C UNK A 1 -0.575 5.925 5.529 0.00 0.00 +0.067 C BRANCH 122 123 ATOM 123 C UNK A 1 -1.613 6.727 4.804 0.00 0.00 -0.045 A ATOM 124 C UNK A 1 -1.321 7.982 4.257 0.00 0.00 +0.007 A ATOM 125 C UNK A 1 -2.303 8.698 3.568 0.00 0.00 +0.045 A ATOM 126 C UNK A 1 -3.570 8.162 3.406 0.00 0.00 +0.117 A ATOM 127 C UNK A 1 -3.895 6.944 3.991 0.00 0.00 +0.045 A ATOM 128 C UNK A 1 -2.918 6.220 4.681 0.00 0.00 +0.007 A BRANCH 126 129 ATOM 129 O UNK A 1 -4.479 8.881 2.697 0.00 0.00 -0.507 OA ATOM 130 H UNK A 1 -5.281 8.333 2.603 0.00 0.00 +0.292 HD ENDBRANCH 126 129 ENDBRANCH 122 123 ENDBRANCH 108 122 BRANCH 113 131 ATOM 131 CB LEU A 2 0.263 6.756 0.548 0.00 0.00 +0.034 C BRANCH 131 132 ATOM 132 CG LEU A 2 0.483 8.242 0.922 0.00 0.00 -0.015 C ATOM 133 CD2 LEU A 2 0.206 9.128 -0.294 0.00 0.00 +0.007 C ATOM 134 CD1 LEU A 2 1.902 8.522 1.417 0.00 0.00 +0.007 C ENDBRANCH 131 132 ENDBRANCH 113 131 ENDBRANCH 91 100 ENDBRANCH 90 92 BRANCH 90 135 ATOM 135 CB LEU A 2 -4.782 -2.014 -0.026 0.00 0.00 +0.012 C ATOM 136 CG2 LEU A 2 -5.211 -2.778 -1.267 0.00 0.00 +0.009 C ATOM 137 CG1 LEU A 2 -6.013 -1.787 0.867 0.00 0.00 +0.009 C ENDBRANCH 90 135 ENDBRANCH 86 90 ENDBRANCH 85 87 BRANCH 85 138 ATOM 138 CB SER A 3 -5.157 -0.485 -4.549 0.00 0.00 +0.187 C BRANCH 138 139 ATOM 139 OG SER A 3 -6.066 -1.506 -4.149 0.00 0.00 -0.393 OA ATOM 140 H SER A 3 -5.657 -2.378 -4.297 0.00 0.00 +0.209 HD ENDBRANCH 138 139 ENDBRANCH 85 138 ENDBRANCH 81 85 ENDBRANCH 80 82 BRANCH 80 141 ATOM 141 CB ARG A 4 -1.618 -0.343 -6.888 0.00 0.00 +0.033 C BRANCH 141 142 ATOM 142 CG ARG A 4 -3.015 -0.136 -7.497 0.00 0.00 +0.023 C BRANCH 142 143 ATOM 143 CD ARG A 4 -2.973 0.243 -8.977 0.00 0.00 +0.115 C BRANCH 143 144 ATOM 144 NE ARG A 4 -2.565 1.628 -9.172 0.00 0.00 -0.356 N ATOM 145 HE ARG A 4 -2.839 2.217 -8.387 0.00 0.00 +0.162 HD BRANCH 144 146 ATOM 146 CZ ARG A 4 -2.737 2.258 -10.352 0.00 0.00 +0.188 C ATOM 147 NH1 ARG A 4 -2.805 1.729 -11.516 0.00 0.00 -0.269 NA ATOM 148 HH1 ARG A 4 -2.663 0.720 -11.437 0.00 0.00 +0.190 HD BRANCH 146 149 ATOM 149 NH2 ARG A 4 -2.851 3.591 -10.205 0.00 0.00 -0.370 N ATOM 150 HH21 ARG A 4 -2.046 3.992 -9.739 0.00 0.00 +0.159 HD ATOM 151 HH22 ARG A 4 -2.946 4.020 -11.119 0.00 0.00 +0.159 HD ENDBRANCH 146 149 ENDBRANCH 144 146 ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 80 141 ENDBRANCH 76 80 ENDBRANCH 1 77 BRANCH 1 152 ATOM 152 CB ARG A 5 2.813 0.279 -5.071 0.00 0.00 +0.033 C BRANCH 152 153 ATOM 153 CG ARG A 5 2.190 1.351 -5.987 0.00 0.00 +0.023 C BRANCH 153 154 ATOM 154 CD ARG A 5 2.340 2.789 -5.474 0.00 0.00 +0.115 C BRANCH 154 155 ATOM 155 NE ARG A 5 1.184 3.573 -5.932 0.00 0.00 -0.356 N ATOM 156 HE ARG A 5 1.164 3.643 -6.940 0.00 0.00 +0.162 HD BRANCH 155 157 ATOM 157 CZ ARG A 5 -0.026 3.319 -5.377 0.00 0.00 +0.188 C ATOM 158 NH1 ARG A 5 -0.182 2.812 -4.208 0.00 0.00 -0.269 NA ATOM 159 HH1 ARG A 5 -1.176 2.621 -4.053 0.00 0.00 +0.190 HD BRANCH 157 160 ATOM 160 NH2 ARG A 5 -1.032 3.587 -6.223 0.00 0.00 -0.370 N ATOM 161 HH21 ARG A 5 -1.960 3.397 -5.853 0.00 0.00 +0.159 HD ATOM 162 HH22 ARG A 5 -0.978 4.507 -6.649 0.00 0.00 +0.159 HD ENDBRANCH 157 160 ENDBRANCH 155 157 ENDBRANCH 154 155 ENDBRANCH 153 154 ENDBRANCH 152 153 ENDBRANCH 1 152 TORSDOF 59