REMARK Name = BDB046192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 7 -3.355 -1.697 -3.838 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LEU A 8 -1.813 -1.736 -5.817 0.00 0.00 -0.302 N ATOM 3 H LEU A 8 -1.185 -1.179 -6.393 0.00 0.00 +0.150 HD ATOM 4 C ASP A 7 -2.373 -1.016 -4.803 0.00 0.00 +0.234 C ATOM 5 O ASP A 7 -2.154 0.191 -4.729 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA LEU A 8 -1.782 -3.185 -6.063 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LEU A 8 -0.288 -3.562 -6.144 0.00 0.00 +0.234 C ATOM 8 N TRP A 9 0.324 -4.146 -5.081 0.00 0.00 -0.302 N ATOM 9 H TRP A 9 1.329 -4.271 -5.206 0.00 0.00 +0.150 HD ATOM 10 O LEU A 8 0.394 -3.265 -7.128 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA TRP A 9 -0.186 -4.474 -3.743 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 C TRP A 9 0.967 -4.165 -2.755 0.00 0.00 +0.234 C ATOM 13 N LYS A 10 0.558 -3.779 -1.501 0.00 0.00 -0.302 N ATOM 14 H LYS A 10 -0.431 -3.549 -1.388 0.00 0.00 +0.150 HD ATOM 15 O TRP A 9 2.144 -4.263 -3.093 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA LYS A 10 1.451 -3.323 -0.441 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LYS A 10 1.937 -1.870 -0.636 0.00 0.00 +0.234 C ATOM 18 N LEU A 11 0.980 -0.982 -1.087 0.00 0.00 -0.302 N ATOM 19 H LEU A 11 0.111 -1.327 -1.486 0.00 0.00 +0.150 HD ATOM 20 O LYS A 10 3.035 -1.472 -0.248 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA LEU A 11 1.256 0.449 -1.153 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LEU A 11 -0.004 1.330 -1.342 0.00 0.00 +0.234 C ATOM 23 N LEU A 12 0.139 2.613 -0.835 0.00 0.00 -0.302 N ATOM 24 H LEU A 12 0.975 2.819 -0.300 0.00 0.00 +0.150 HD ATOM 25 O LEU A 11 -1.015 0.937 -1.919 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA LEU A 12 -0.689 3.741 -1.259 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LEU A 12 -2.197 3.629 -0.905 0.00 0.00 +0.237 C ATOM 28 N PRO A 13 -2.550 3.720 0.426 0.00 0.00 -0.286 N ATOM 29 CA PRO A 13 -3.958 3.787 0.799 0.00 0.00 +0.184 C ATOM 30 CB PRO A 13 -3.970 3.533 2.305 0.00 0.00 +0.035 C ATOM 31 CG PRO A 13 -2.610 4.048 2.765 0.00 0.00 +0.021 C ATOM 32 CD PRO A 13 -1.685 3.746 1.594 0.00 0.00 +0.109 C ATOM 33 O LEU A 12 -3.084 3.564 -1.762 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 34 C PRO A 13 -4.511 5.181 0.456 0.00 0.00 +0.325 C ATOM 35 O PRO A 13 -3.999 6.241 0.806 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 OXT PRO A 13 -5.626 5.155 -0.313 0.00 0.00 -0.479 OA ATOM 37 HXT PRO A 13 -5.827 4.263 -0.666 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 CB LEU A 12 -0.437 4.115 -2.738 0.00 0.00 +0.034 C BRANCH 38 39 ATOM 39 CG LEU A 12 0.542 5.303 -2.909 0.00 0.00 -0.015 C ATOM 40 CD2 LEU A 12 1.940 5.022 -2.355 0.00 0.00 +0.007 C ATOM 41 CD1 LEU A 12 0.642 5.682 -4.388 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 42 ATOM 42 CB LEU A 11 2.351 0.823 -2.180 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 CG LEU A 11 2.395 0.009 -3.492 0.00 0.00 -0.015 C ATOM 44 CD2 LEU A 11 1.096 0.071 -4.285 0.00 0.00 +0.007 C ATOM 45 CD1 LEU A 11 3.558 0.497 -4.364 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 21 42 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 46 ATOM 46 CB LYS A 10 2.607 -4.266 -0.066 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 CG LYS A 10 2.112 -5.604 0.487 0.00 0.00 +0.003 C BRANCH 47 48 ATOM 48 CD LYS A 10 3.199 -6.407 1.210 0.00 0.00 +0.015 C BRANCH 48 49 ATOM 49 CE LYS A 10 3.566 -5.809 2.571 0.00 0.00 +0.077 C BRANCH 49 50 ATOM 50 NZ LYS A 10 4.508 -6.681 3.269 0.00 0.00 -0.330 NA ATOM 51 HZ1 LYS A 10 4.063 -7.579 3.455 0.00 0.00 +0.118 HD ATOM 52 HZ2 LYS A 10 4.718 -6.274 4.180 0.00 0.00 +0.118 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 16 46 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 53 ATOM 53 CB TRP A 9 -0.633 -5.943 -3.677 0.00 0.00 +0.069 C BRANCH 53 54 ATOM 54 CG TRP A 9 -1.144 -6.395 -2.343 0.00 0.00 -0.020 A ATOM 55 CD2 TRP A 9 -2.368 -6.035 -1.690 0.00 0.00 +0.003 A ATOM 56 CE2 TRP A 9 -2.356 -6.625 -0.425 0.00 0.00 +0.047 A ATOM 57 CZ2 TRP A 9 -3.373 -6.426 0.516 0.00 0.00 +0.026 A ATOM 58 CH2 TRP A 9 -4.448 -5.614 0.148 0.00 0.00 +0.002 A ATOM 59 CZ3 TRP A 9 -4.511 -5.042 -1.120 0.00 0.00 +0.001 A ATOM 60 NE1 TRP A 9 -1.220 -7.392 -0.348 0.00 0.00 -0.360 N ATOM 61 HE1 TRP A 9 -0.960 -7.960 0.447 0.00 0.00 +0.165 HD ATOM 62 CE3 TRP A 9 -3.482 -5.250 -2.046 0.00 0.00 +0.010 A ATOM 63 CD1 TRP A 9 -0.491 -7.273 -1.500 0.00 0.00 +0.087 A ENDBRANCH 53 54 ENDBRANCH 11 53 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 64 ATOM 64 CB LEU A 8 -2.491 -3.496 -7.392 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 65 CD1 LEU A 8 -3.735 -5.621 -6.742 0.00 0.00 +0.007 C ATOM 66 CG LEU A 8 -2.674 -5.004 -7.657 0.00 0.00 -0.015 C ATOM 67 CD2 LEU A 8 -3.066 -5.234 -9.119 0.00 0.00 +0.007 C ENDBRANCH 64 66 ENDBRANCH 6 64 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 68 ATOM 68 N ASP A 7 -3.369 -1.095 -2.507 0.00 0.00 -0.302 N ATOM 69 H ASP A 7 -3.437 -0.077 -2.511 0.00 0.00 +0.150 HD ATOM 70 C SER A 6 -2.691 -1.605 -1.425 0.00 0.00 +0.236 C ATOM 71 O SER A 6 -1.831 -2.480 -1.536 0.00 0.00 -0.274 OA BRANCH 70 72 ATOM 72 CA SER A 6 -3.267 -1.188 -0.044 0.00 0.00 +0.184 C BRANCH 72 73 ATOM 73 N SER A 6 -2.345 -1.576 1.038 0.00 0.00 -0.301 N ATOM 74 H SER A 6 -2.215 -2.574 1.154 0.00 0.00 +0.150 HD ATOM 75 C PHE A 5 -1.352 -0.754 1.526 0.00 0.00 +0.234 C ATOM 76 O PHE A 5 -1.214 0.411 1.165 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 CA PHE A 5 -0.461 -1.375 2.617 0.00 0.00 +0.163 C BRANCH 77 78 ATOM 78 N PHE A 5 0.758 -0.566 2.738 0.00 0.00 -0.302 N ATOM 79 H PHE A 5 0.686 0.425 2.502 0.00 0.00 +0.150 HD ATOM 80 C THR A 4 2.016 -1.138 2.706 0.00 0.00 +0.236 C ATOM 81 O THR A 4 2.164 -2.359 2.711 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA THR A 4 3.171 -0.130 2.508 0.00 0.00 +0.187 C BRANCH 82 83 ATOM 83 N THR A 4 3.160 0.930 3.521 0.00 0.00 -0.300 N ATOM 84 H THR A 4 3.833 0.779 4.270 0.00 0.00 +0.150 HD ATOM 85 C GLU A 3 2.536 2.143 3.364 0.00 0.00 +0.234 C ATOM 86 O GLU A 3 1.720 2.358 2.466 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 CA GLU A 3 2.924 3.189 4.439 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 N GLU A 3 2.522 4.533 4.030 0.00 0.00 -0.302 N ATOM 89 H GLU A 3 1.537 4.757 4.092 0.00 0.00 +0.150 HD ATOM 90 C GLN A 2 3.289 5.235 3.114 0.00 0.00 +0.234 C ATOM 91 O GLN A 2 4.335 4.778 2.652 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 CA GLN A 2 2.766 6.651 2.762 0.00 0.00 +0.159 C BRANCH 92 93 ATOM 93 N GLN A 2 3.738 7.301 1.897 0.00 0.00 -0.303 N ATOM 94 H GLN A 2 4.255 6.734 1.218 0.00 0.00 +0.149 HD ATOM 95 C SER A 1 3.949 8.658 1.836 0.00 0.00 +0.233 C ATOM 96 O SER A 1 3.356 9.463 2.546 0.00 0.00 -0.274 OA BRANCH 95 97 ATOM 97 CA SER A 1 5.029 9.053 0.815 0.00 0.00 +0.163 C BRANCH 97 98 ATOM 98 N SER A 1 4.890 8.225 -0.421 0.00 0.00 -0.318 NA ATOM 99 H1 SER A 1 4.032 8.518 -0.894 0.00 0.00 +0.119 HD ATOM 100 H2 SER A 1 5.629 8.565 -1.049 0.00 0.00 +0.119 HD ENDBRANCH 97 98 BRANCH 97 101 ATOM 101 CB SER A 1 4.966 10.553 0.500 0.00 0.00 +0.183 C BRANCH 101 102 ATOM 102 OG SER A 1 5.858 10.857 -0.576 0.00 0.00 -0.393 OA ATOM 103 H SER A 1 5.830 11.823 -0.698 0.00 0.00 +0.209 HD ENDBRANCH 101 102 ENDBRANCH 97 101 ENDBRANCH 95 97 ENDBRANCH 92 93 BRANCH 92 104 ATOM 104 CB GLN A 2 1.387 6.603 2.093 0.00 0.00 +0.041 C BRANCH 104 105 ATOM 105 CG GLN A 2 0.619 7.920 2.229 0.00 0.00 +0.098 C BRANCH 105 106 ATOM 106 CD GLN A 2 -0.852 7.616 2.372 0.00 0.00 +0.211 C ATOM 107 OE1 GLN A 2 -1.353 7.323 3.451 0.00 0.00 -0.276 OA ATOM 108 NE2 GLN A 2 -1.554 7.587 1.208 0.00 0.00 -0.329 N ATOM 109 HE21 GLN A 2 -2.539 7.297 1.226 0.00 0.00 +0.145 HD ATOM 110 HE22 GLN A 2 -1.161 7.780 0.298 0.00 0.00 +0.145 HD ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 92 104 ENDBRANCH 90 92 ENDBRANCH 87 88 BRANCH 87 111 ATOM 111 CB GLU A 3 2.303 2.816 5.790 0.00 0.00 +0.043 C BRANCH 111 112 ATOM 112 CG GLU A 3 2.684 3.806 6.893 0.00 0.00 +0.123 C BRANCH 112 113 ATOM 113 CD GLU A 3 2.305 3.264 8.251 0.00 0.00 +0.305 C ATOM 114 OE1 GLU A 3 2.579 2.134 8.633 0.00 0.00 -0.251 OA BRANCH 113 115 ATOM 115 OE2 GLU A 3 1.650 4.151 9.030 0.00 0.00 -0.481 OA ATOM 116 HE2 GLU A 3 1.530 5.036 8.638 0.00 0.00 +0.295 HD ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 87 111 ENDBRANCH 85 87 ENDBRANCH 82 83 BRANCH 82 117 ATOM 117 CB THR A 4 4.546 -0.835 2.500 0.00 0.00 +0.141 C ATOM 118 CG2 THR A 4 5.585 -0.013 1.740 0.00 0.00 +0.040 C BRANCH 117 119 ATOM 119 OG1 THR A 4 5.021 -0.964 3.857 0.00 0.00 -0.390 OA ATOM 120 HG1 THR A 4 5.757 -1.603 3.825 0.00 0.00 +0.210 HD ENDBRANCH 117 119 ENDBRANCH 82 117 ENDBRANCH 80 82 ENDBRANCH 77 78 BRANCH 77 121 ATOM 121 CB PHE A 5 -1.235 -1.449 3.941 0.00 0.00 +0.067 C BRANCH 121 122 ATOM 122 CG PHE A 5 -0.952 -2.743 4.669 0.00 0.00 -0.045 A ATOM 123 CD2 PHE A 5 -1.789 -3.856 4.496 0.00 0.00 +0.004 A ATOM 124 CE2 PHE A 5 -1.490 -5.068 5.122 0.00 0.00 +0.000 A ATOM 125 CZ PHE A 5 -0.355 -5.180 5.922 0.00 0.00 +0.000 A ATOM 126 CE1 PHE A 5 0.481 -4.079 6.101 0.00 0.00 +0.000 A ATOM 127 CD1 PHE A 5 0.186 -2.867 5.476 0.00 0.00 +0.004 A ENDBRANCH 121 122 ENDBRANCH 77 121 ENDBRANCH 75 77 ENDBRANCH 72 73 BRANCH 72 128 ATOM 128 CB SER A 6 -3.801 0.251 0.027 0.00 0.00 +0.187 C BRANCH 128 129 ATOM 129 OG SER A 6 -5.179 0.324 -0.364 0.00 0.00 -0.393 OA ATOM 130 H SER A 6 -5.224 0.322 -1.342 0.00 0.00 +0.209 HD ENDBRANCH 128 129 ENDBRANCH 72 128 ENDBRANCH 70 72 ENDBRANCH 1 68 BRANCH 1 131 ATOM 131 CB ASP A 7 -4.751 -1.669 -4.455 0.00 0.00 +0.152 C BRANCH 131 132 ATOM 132 CG ASP A 7 -5.295 -0.269 -4.466 0.00 0.00 +0.307 C ATOM 133 OD1 ASP A 7 -5.595 0.380 -3.473 0.00 0.00 -0.251 OA BRANCH 132 134 ATOM 134 OD2 ASP A 7 -5.398 0.245 -5.702 0.00 0.00 -0.481 OA ATOM 135 HD2 ASP A 7 -5.633 1.188 -5.569 0.00 0.00 +0.295 HD ENDBRANCH 132 134 ENDBRANCH 131 132 ENDBRANCH 1 131 TORSDOF 57