REMARK Name = BDB049046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 7 1.245 2.563 -2.041 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C THR A 6 0.901 2.208 0.392 0.00 0.00 +0.236 C ATOM 3 N ARG A 7 1.292 3.032 -0.653 0.00 0.00 -0.302 N ATOM 4 H ARG A 7 2.070 3.634 -0.414 0.00 0.00 +0.150 HD ATOM 5 O THR A 6 0.506 1.056 0.222 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA THR A 6 0.943 2.921 1.761 0.00 0.00 +0.187 C BRANCH 6 8 ATOM 7 C HIS A 5 -1.356 4.038 1.861 0.00 0.00 +0.234 C ATOM 8 N THR A 6 0.015 4.076 1.831 0.00 0.00 -0.300 N ATOM 9 H THR A 6 0.323 4.797 2.471 0.00 0.00 +0.150 HD ATOM 10 O HIS A 5 -1.946 4.941 2.465 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA HIS A 5 -2.126 2.956 1.077 0.00 0.00 +0.165 C BRANCH 11 13 ATOM 12 C VAL A 4 -3.412 1.411 2.495 0.00 0.00 +0.234 C ATOM 13 N HIS A 5 -3.344 2.591 1.796 0.00 0.00 -0.302 N ATOM 14 H HIS A 5 -3.975 3.346 2.039 0.00 0.00 +0.150 HD ATOM 15 O VAL A 4 -2.517 0.561 2.444 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA VAL A 4 -4.727 1.165 3.269 0.00 0.00 +0.161 C BRANCH 16 18 ATOM 17 C ARG A 3 -5.469 -0.318 1.411 0.00 0.00 +0.234 C ATOM 18 N VAL A 4 -5.764 0.627 2.377 0.00 0.00 -0.302 N ATOM 19 H VAL A 4 -6.698 0.553 2.781 0.00 0.00 +0.150 HD ATOM 20 O ARG A 3 -4.597 -0.150 0.563 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA ARG A 3 -6.459 -1.487 1.331 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C VAL A 2 -8.446 -0.124 0.834 0.00 0.00 +0.234 C ATOM 23 N ARG A 3 -7.498 -1.043 0.417 0.00 0.00 -0.302 N ATOM 24 H ARG A 3 -7.313 -1.141 -0.575 0.00 0.00 +0.150 HD ATOM 25 O VAL A 2 -8.679 0.073 2.023 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA VAL A 2 -9.201 0.597 -0.300 0.00 0.00 +0.161 C BRANCH 26 28 ATOM 27 C PHE A 1 -8.438 1.950 -2.278 0.00 0.00 +0.234 C ATOM 28 N VAL A 2 -8.219 0.977 -1.322 0.00 0.00 -0.302 N ATOM 29 H VAL A 2 -7.255 0.660 -1.239 0.00 0.00 +0.150 HD ATOM 30 O PHE A 1 -9.504 2.544 -2.404 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 CA PHE A 1 -7.160 2.289 -3.074 0.00 0.00 +0.163 C BRANCH 31 34 ATOM 32 C UNK A 0 -7.822 -0.295 -4.625 0.00 0.00 +0.109 C ATOM 33 C UNK A 0 -6.497 -0.026 -3.962 0.00 0.00 +0.211 C ATOM 34 N PHE A 1 -6.305 1.098 -3.222 0.00 0.00 -0.304 N ATOM 35 H PHE A 1 -5.334 1.203 -2.939 0.00 0.00 +0.149 HD ATOM 36 O UNK A 0 -5.577 -0.840 -4.049 0.00 0.00 -0.276 OA ENDBRANCH 31 34 BRANCH 31 37 ATOM 37 CB PHE A 1 -7.424 3.071 -4.368 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 CG PHE A 1 -6.148 3.617 -4.964 0.00 0.00 -0.045 A ATOM 39 CD2 PHE A 1 -5.503 2.943 -6.009 0.00 0.00 +0.004 A ATOM 40 CE2 PHE A 1 -4.308 3.439 -6.536 0.00 0.00 +0.000 A ATOM 41 CZ PHE A 1 -3.752 4.612 -6.027 0.00 0.00 +0.000 A ATOM 42 CE1 PHE A 1 -4.380 5.283 -4.980 0.00 0.00 +0.000 A ATOM 43 CD1 PHE A 1 -5.572 4.790 -4.448 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 44 ATOM 44 CB VAL A 2 -10.383 -0.210 -0.881 0.00 0.00 +0.012 C ATOM 45 CG2 VAL A 2 -11.547 -0.269 0.115 0.00 0.00 +0.009 C ATOM 46 CG1 VAL A 2 -10.012 -1.628 -1.332 0.00 0.00 +0.009 C ENDBRANCH 26 44 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 47 ATOM 47 CB ARG A 3 -5.766 -2.749 0.796 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 CG ARG A 3 -4.612 -3.240 1.696 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 CD ARG A 3 -3.228 -3.048 1.058 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 NE ARG A 3 -2.189 -3.601 1.921 0.00 0.00 -0.356 N ATOM 51 HE ARG A 3 -2.417 -4.554 2.206 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 CZ ARG A 3 -1.704 -2.943 2.997 0.00 0.00 +0.188 C ATOM 53 NH1 ARG A 3 -1.724 -3.440 4.177 0.00 0.00 -0.269 NA ATOM 54 HH1 ARG A 3 -1.223 -2.767 4.768 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 NH2 ARG A 3 -1.111 -1.756 2.751 0.00 0.00 -0.370 N ATOM 56 HH21 ARG A 3 -1.807 -1.029 2.560 0.00 0.00 +0.159 HD ATOM 57 HH22 ARG A 3 -0.617 -1.814 1.862 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 21 47 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 58 ATOM 58 CB VAL A 4 -4.478 0.238 4.490 0.00 0.00 +0.012 C ATOM 59 CG2 VAL A 4 -5.771 -0.072 5.253 0.00 0.00 +0.009 C ATOM 60 CG1 VAL A 4 -3.485 0.875 5.475 0.00 0.00 +0.009 C ENDBRANCH 16 58 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 61 ATOM 61 CB HIS A 5 -2.380 3.408 -0.369 0.00 0.00 +0.086 C BRANCH 61 62 ATOM 62 CG HIS A 5 -3.525 4.343 -0.551 0.00 0.00 +0.038 A ATOM 63 ND1 HIS A 5 -3.370 5.678 -0.848 0.00 0.00 -0.348 N ATOM 64 HD1 HIS A 5 -2.498 6.183 -0.924 0.00 0.00 +0.166 HD ATOM 65 CE1 HIS A 5 -4.617 6.226 -0.964 0.00 0.00 +0.196 A ATOM 66 NE2 HIS A 5 -5.558 5.331 -0.772 0.00 0.00 -0.244 NA ATOM 67 CD2 HIS A 5 -4.894 4.171 -0.481 0.00 0.00 +0.133 A ENDBRANCH 61 62 ENDBRANCH 11 61 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 68 ATOM 68 CB THR A 6 0.882 1.954 2.973 0.00 0.00 +0.141 C ATOM 69 CG2 THR A 6 1.728 2.471 4.135 0.00 0.00 +0.040 C BRANCH 68 70 ATOM 70 OG1 THR A 6 -0.434 1.825 3.498 0.00 0.00 -0.390 OA ATOM 71 HG1 THR A 6 -0.883 1.088 3.032 0.00 0.00 +0.210 HD ENDBRANCH 68 70 ENDBRANCH 6 68 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 72 ATOM 72 C ARG A 7 2.500 1.679 -2.295 0.00 0.00 +0.234 C ATOM 73 N SER A 8 2.587 1.154 -3.553 0.00 0.00 -0.301 N ATOM 74 H SER A 8 2.053 1.583 -4.310 0.00 0.00 +0.150 HD ATOM 75 O ARG A 7 3.284 1.361 -1.405 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 CA SER A 8 3.566 0.146 -3.968 0.00 0.00 +0.184 C BRANCH 76 77 ATOM 77 C SER A 8 3.190 -1.281 -3.523 0.00 0.00 +0.236 C ATOM 78 N SER A 9 2.200 -1.390 -2.574 0.00 0.00 -0.300 N ATOM 79 H SER A 9 1.617 -0.568 -2.489 0.00 0.00 +0.150 HD ATOM 80 O SER A 8 3.806 -2.262 -3.952 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 CA SER A 9 1.503 -2.651 -2.333 0.00 0.00 +0.184 C BRANCH 81 82 ATOM 82 C SER A 9 2.337 -3.747 -1.646 0.00 0.00 +0.236 C ATOM 83 N TRP A 10 3.347 -3.282 -0.824 0.00 0.00 -0.302 N ATOM 84 H TRP A 10 3.523 -2.283 -0.828 0.00 0.00 +0.150 HD ATOM 85 O SER A 9 2.018 -4.935 -1.703 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 CA TRP A 10 4.243 -4.203 -0.119 0.00 0.00 +0.163 C BRANCH 86 87 ATOM 87 C TRP A 10 4.529 -3.689 1.302 0.00 0.00 +0.234 C ATOM 88 N ARG A 11 5.278 -2.530 1.399 0.00 0.00 -0.302 N ATOM 89 H ARG A 11 5.611 -2.064 0.570 0.00 0.00 +0.150 HD ATOM 90 O TRP A 10 4.160 -4.310 2.298 0.00 0.00 -0.274 OA BRANCH 88 91 ATOM 91 CA ARG A 11 5.851 -2.135 2.694 0.00 0.00 +0.159 C BRANCH 91 92 ATOM 92 C ARG A 11 6.548 -0.763 2.602 0.00 0.00 +0.234 C ATOM 93 N VAL A 12 5.845 0.241 1.972 0.00 0.00 -0.302 N ATOM 94 H VAL A 12 4.870 0.117 1.716 0.00 0.00 +0.150 HD ATOM 95 O ARG A 11 7.635 -0.539 3.142 0.00 0.00 -0.274 OA BRANCH 93 96 ATOM 96 CA VAL A 12 6.423 1.587 1.905 0.00 0.00 +0.162 C BRANCH 96 97 ATOM 97 C VAL A 12 5.312 2.650 2.087 0.00 0.00 +0.237 C ATOM 98 N PRO A 13 5.620 3.813 2.765 0.00 0.00 -0.286 N ATOM 99 CA PRO A 13 6.779 4.060 3.638 0.00 0.00 +0.184 C ATOM 100 CB PRO A 13 6.767 5.582 3.797 0.00 0.00 +0.035 C ATOM 101 CG PRO A 13 5.276 5.907 3.821 0.00 0.00 +0.021 C ATOM 102 CD PRO A 13 4.679 4.920 2.828 0.00 0.00 +0.109 C ATOM 103 O VAL A 12 4.191 2.483 1.592 0.00 0.00 -0.274 OA BRANCH 99 104 ATOM 104 C PRO A 13 6.695 3.373 5.013 0.00 0.00 +0.325 C ATOM 105 O PRO A 13 7.506 3.506 5.918 0.00 0.00 -0.249 OA BRANCH 104 106 ATOM 106 OXT PRO A 13 5.655 2.530 5.156 0.00 0.00 -0.479 OA ATOM 107 HXT PRO A 13 5.782 2.134 6.043 0.00 0.00 +0.295 HD ENDBRANCH 104 106 ENDBRANCH 99 104 ENDBRANCH 96 97 BRANCH 96 108 ATOM 108 CB VAL A 12 7.248 1.738 0.595 0.00 0.00 +0.012 C ATOM 109 CG2 VAL A 12 6.519 2.483 -0.526 0.00 0.00 +0.009 C ATOM 110 CG1 VAL A 12 8.602 2.406 0.848 0.00 0.00 +0.009 C ENDBRANCH 96 108 ENDBRANCH 93 96 ENDBRANCH 91 92 BRANCH 91 111 ATOM 111 CB ARG A 11 6.856 -3.192 3.220 0.00 0.00 +0.033 C BRANCH 111 112 ATOM 112 CG ARG A 11 6.974 -3.136 4.752 0.00 0.00 +0.023 C BRANCH 112 113 ATOM 113 CD ARG A 11 7.646 -4.382 5.332 0.00 0.00 +0.115 C BRANCH 113 114 ATOM 114 NE ARG A 11 6.694 -5.146 6.122 0.00 0.00 -0.356 N ATOM 115 HE ARG A 11 7.045 -5.357 7.054 0.00 0.00 +0.162 HD BRANCH 114 116 ATOM 116 CZ ARG A 11 5.952 -6.184 5.685 0.00 0.00 +0.188 C ATOM 117 NH1 ARG A 11 5.523 -7.053 6.528 0.00 0.00 -0.269 NA ATOM 118 HH1 ARG A 11 4.960 -7.753 6.041 0.00 0.00 +0.190 HD BRANCH 116 119 ATOM 119 NH2 ARG A 11 5.644 -6.230 4.376 0.00 0.00 -0.370 N ATOM 120 HH21 ARG A 11 5.074 -7.012 4.081 0.00 0.00 +0.159 HD ATOM 121 HH22 ARG A 11 5.199 -5.373 4.043 0.00 0.00 +0.159 HD ENDBRANCH 116 119 ENDBRANCH 114 116 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 91 111 ENDBRANCH 88 91 ENDBRANCH 86 87 BRANCH 86 122 ATOM 122 CB TRP A 10 5.577 -4.432 -0.857 0.00 0.00 +0.069 C BRANCH 122 123 ATOM 123 CG TRP A 10 5.478 -5.228 -2.118 0.00 0.00 -0.020 A ATOM 124 CD2 TRP A 10 6.042 -4.881 -3.389 0.00 0.00 +0.003 A ATOM 125 CE2 TRP A 10 5.695 -5.889 -4.291 0.00 0.00 +0.047 A ATOM 126 CZ2 TRP A 10 6.058 -5.855 -5.644 0.00 0.00 +0.026 A ATOM 127 CH2 TRP A 10 6.813 -4.763 -6.084 0.00 0.00 +0.002 A ATOM 128 CZ3 TRP A 10 7.196 -3.756 -5.202 0.00 0.00 +0.001 A ATOM 129 NE1 TRP A 10 4.969 -6.824 -3.592 0.00 0.00 -0.360 N ATOM 130 HE1 TRP A 10 4.577 -7.666 -3.986 0.00 0.00 +0.165 HD ATOM 131 CE3 TRP A 10 6.814 -3.802 -3.857 0.00 0.00 +0.010 A ATOM 132 CD1 TRP A 10 4.859 -6.451 -2.278 0.00 0.00 +0.087 A ENDBRANCH 122 123 ENDBRANCH 86 122 ENDBRANCH 83 86 ENDBRANCH 81 82 BRANCH 81 133 ATOM 133 CB SER A 9 0.803 -3.209 -3.586 0.00 0.00 +0.187 C BRANCH 133 134 ATOM 134 OG SER A 9 0.004 -2.189 -4.216 0.00 0.00 -0.393 OA ATOM 135 H SER A 9 -0.832 -2.627 -4.469 0.00 0.00 +0.209 HD ENDBRANCH 133 134 ENDBRANCH 81 133 ENDBRANCH 78 81 ENDBRANCH 76 77 BRANCH 76 136 ATOM 136 CB SER A 8 5.027 0.429 -3.586 0.00 0.00 +0.187 C BRANCH 136 137 ATOM 137 OG SER A 8 5.941 -0.335 -4.380 0.00 0.00 -0.393 OA ATOM 138 H SER A 8 5.596 -1.252 -4.426 0.00 0.00 +0.209 HD ENDBRANCH 136 137 ENDBRANCH 76 136 ENDBRANCH 73 76 ENDBRANCH 1 72 BRANCH 1 139 ATOM 139 CB ARG A 7 1.136 3.791 -2.946 0.00 0.00 +0.033 C BRANCH 139 140 ATOM 140 CG ARG A 7 0.437 3.671 -4.310 0.00 0.00 +0.023 C BRANCH 140 141 ATOM 141 CD ARG A 7 -0.661 2.611 -4.481 0.00 0.00 +0.115 C BRANCH 141 142 ATOM 142 NE ARG A 7 -0.105 1.317 -4.818 0.00 0.00 -0.356 N ATOM 143 HE ARG A 7 -0.044 0.612 -4.091 0.00 0.00 +0.162 HD BRANCH 142 144 ATOM 144 CZ ARG A 7 0.408 1.011 -6.029 0.00 0.00 +0.188 C ATOM 145 NH1 ARG A 7 0.367 1.813 -7.030 0.00 0.00 -0.269 NA ATOM 146 HH1 ARG A 7 0.814 1.393 -7.849 0.00 0.00 +0.190 HD BRANCH 144 147 ATOM 147 NH2 ARG A 7 1.004 -0.193 -6.049 0.00 0.00 -0.370 N ATOM 148 HH21 ARG A 7 1.301 -0.536 -6.953 0.00 0.00 +0.159 HD ATOM 149 HH22 ARG A 7 0.562 -0.930 -5.494 0.00 0.00 +0.159 HD ENDBRANCH 144 147 ENDBRANCH 142 144 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 1 139 TORSDOF 59