REMARK Name = BDB059974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LEU A 7 -0.456 -1.074 0.471 0.00 0.00 -0.302 N ATOM 2 H LEU A 7 -0.494 -1.976 0.954 0.00 0.00 +0.150 HD ATOM 3 C ASP A 6 0.755 -0.569 0.083 0.00 0.00 +0.234 C ATOM 4 O ASP A 6 0.885 0.558 -0.392 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA LEU A 7 -1.699 -0.310 0.421 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LEU A 7 -2.655 -0.944 1.456 0.00 0.00 +0.234 C ATOM 7 N TRP A 8 -3.771 -0.190 1.756 0.00 0.00 -0.302 N ATOM 8 H TRP A 8 -4.028 0.518 1.074 0.00 0.00 +0.150 HD ATOM 9 O LEU A 7 -2.432 -2.039 1.975 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 CA TRP A 8 -4.926 -0.823 2.405 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 C TRP A 8 -5.790 -1.437 1.277 0.00 0.00 +0.234 C ATOM 12 N LYS A 9 -6.760 -2.327 1.680 0.00 0.00 -0.302 N ATOM 13 H LYS A 9 -7.093 -2.283 2.637 0.00 0.00 +0.150 HD ATOM 14 O TRP A 8 -5.608 -1.166 0.089 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA LYS A 9 -7.699 -2.874 0.708 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LYS A 9 -9.087 -2.254 0.962 0.00 0.00 +0.234 C ATOM 17 N LEU A 10 -9.875 -2.174 -0.168 0.00 0.00 -0.302 N ATOM 18 H LEU A 10 -9.370 -2.087 -1.042 0.00 0.00 +0.150 HD ATOM 19 O LYS A 9 -9.462 -1.945 2.091 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 CA LEU A 10 -11.222 -1.602 -0.174 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LEU A 10 -11.173 -0.050 -0.150 0.00 0.00 +0.234 C ATOM 22 N LEU A 11 -12.391 0.560 -0.336 0.00 0.00 -0.302 N ATOM 23 H LEU A 11 -13.240 0.012 -0.448 0.00 0.00 +0.150 HD ATOM 24 O LEU A 10 -10.133 0.599 -0.048 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 CA LEU A 11 -12.574 2.008 -0.340 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LEU A 11 -14.089 2.275 -0.196 0.00 0.00 +0.237 C ATOM 27 N PRO A 12 -14.510 3.482 0.310 0.00 0.00 -0.286 N ATOM 28 CA PRO A 12 -13.698 4.539 0.925 0.00 0.00 +0.184 C ATOM 29 CB PRO A 12 -14.636 5.745 0.913 0.00 0.00 +0.035 C ATOM 30 CG PRO A 12 -16.008 5.115 1.137 0.00 0.00 +0.021 C ATOM 31 CD PRO A 12 -15.926 3.800 0.375 0.00 0.00 +0.109 C ATOM 32 O LEU A 11 -14.899 1.420 -0.575 0.00 0.00 -0.274 OA BRANCH 28 33 ATOM 33 C PRO A 12 -13.296 4.176 2.361 0.00 0.00 +0.325 C ATOM 34 O PRO A 12 -13.571 3.153 2.967 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 OXT PRO A 12 -12.526 5.122 2.937 0.00 0.00 -0.479 OA ATOM 36 HXT PRO A 12 -12.323 4.761 3.827 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 CB LEU A 11 -11.979 2.691 -1.588 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 CG LEU A 11 -12.684 2.446 -2.942 0.00 0.00 -0.015 C ATOM 39 CD2 LEU A 11 -12.009 3.304 -4.020 0.00 0.00 +0.007 C ATOM 40 CD1 LEU A 11 -12.671 0.983 -3.388 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 41 ATOM 41 CB LEU A 10 -12.173 -2.183 0.889 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 CG LEU A 10 -12.226 -3.725 0.952 0.00 0.00 -0.015 C ATOM 43 CD2 LEU A 10 -12.698 -4.345 -0.365 0.00 0.00 +0.007 C ATOM 44 CD1 LEU A 10 -13.146 -4.163 2.093 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 20 41 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 45 ATOM 45 CB LYS A 9 -7.798 -4.400 0.826 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 CG LYS A 9 -6.487 -5.146 0.544 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 CD LYS A 9 -5.862 -4.904 -0.836 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 CE LYS A 9 -6.772 -5.175 -2.037 0.00 0.00 +0.077 C BRANCH 48 49 ATOM 49 NZ LYS A 9 -7.214 -6.562 -2.098 0.00 0.00 -0.330 NA ATOM 50 HZ1 LYS A 9 -7.769 -6.795 -1.276 0.00 0.00 +0.118 HD ATOM 51 HZ2 LYS A 9 -7.826 -6.686 -2.902 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 15 45 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 52 ATOM 52 CB TRP A 8 -5.710 0.163 3.283 0.00 0.00 +0.069 C BRANCH 52 53 ATOM 53 CG TRP A 8 -6.369 1.262 2.507 0.00 0.00 -0.020 A ATOM 54 CD2 TRP A 8 -5.819 2.532 2.142 0.00 0.00 +0.003 A ATOM 55 CE2 TRP A 8 -6.757 3.177 1.334 0.00 0.00 +0.047 A ATOM 56 CZ2 TRP A 8 -6.527 4.436 0.767 0.00 0.00 +0.026 A ATOM 57 CH2 TRP A 8 -5.306 5.059 1.043 0.00 0.00 +0.002 A ATOM 58 CZ3 TRP A 8 -4.354 4.445 1.851 0.00 0.00 +0.001 A ATOM 59 NE1 TRP A 8 -7.846 2.343 1.235 0.00 0.00 -0.360 N ATOM 60 HE1 TRP A 8 -8.674 2.513 0.679 0.00 0.00 +0.165 HD ATOM 61 CE3 TRP A 8 -4.594 3.182 2.402 0.00 0.00 +0.010 A ATOM 62 CD1 TRP A 8 -7.642 1.216 1.981 0.00 0.00 +0.087 A ENDBRANCH 52 53 ENDBRANCH 10 52 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 63 ATOM 63 CB LEU A 7 -2.311 -0.333 -0.993 0.00 0.00 +0.034 C BRANCH 63 65 ATOM 64 CD1 LEU A 7 -3.127 2.085 -1.079 0.00 0.00 +0.007 C ATOM 65 CG LEU A 7 -2.246 1.019 -1.735 0.00 0.00 -0.015 C ATOM 66 CD2 LEU A 7 -2.672 0.834 -3.195 0.00 0.00 +0.007 C ENDBRANCH 63 65 ENDBRANCH 5 63 ENDBRANCH 1 5 BRANCH 3 67 ATOM 67 CA ASP A 6 1.961 -1.501 0.333 0.00 0.00 +0.169 C BRANCH 67 68 ATOM 68 N ASP A 6 3.068 -0.946 -0.448 0.00 0.00 -0.302 N ATOM 69 H ASP A 6 2.840 -0.176 -1.079 0.00 0.00 +0.150 HD ATOM 70 C SER A 5 4.260 -1.601 -0.622 0.00 0.00 +0.236 C ATOM 71 O SER A 5 4.532 -2.663 -0.060 0.00 0.00 -0.274 OA BRANCH 70 72 ATOM 72 CA SER A 5 5.244 -0.900 -1.569 0.00 0.00 +0.184 C BRANCH 72 73 ATOM 73 N SER A 5 6.587 -1.351 -1.213 0.00 0.00 -0.301 N ATOM 74 H SER A 5 6.648 -2.155 -0.592 0.00 0.00 +0.150 HD ATOM 75 C PHE A 4 7.691 -0.584 -1.496 0.00 0.00 +0.234 C ATOM 76 O PHE A 4 7.625 0.405 -2.226 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 CA PHE A 4 8.997 -1.017 -0.801 0.00 0.00 +0.163 C BRANCH 77 78 ATOM 78 N PHE A 4 10.076 -0.243 -1.406 0.00 0.00 -0.302 N ATOM 79 H PHE A 4 9.819 0.621 -1.889 0.00 0.00 +0.150 HD ATOM 80 C THR A 3 11.357 -0.712 -1.551 0.00 0.00 +0.236 C ATOM 81 O THR A 3 11.695 -1.865 -1.283 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA THR A 3 12.345 0.327 -2.116 0.00 0.00 +0.187 C BRANCH 82 83 ATOM 83 N THR A 3 13.706 -0.092 -1.782 0.00 0.00 -0.300 N ATOM 84 H THR A 3 13.952 -1.040 -2.055 0.00 0.00 +0.150 HD ATOM 85 C GLU A 2 14.312 0.392 -0.640 0.00 0.00 +0.234 C ATOM 86 O GLU A 2 13.854 1.310 0.041 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 CA GLU A 2 15.636 -0.300 -0.272 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 N GLU A 2 16.342 0.587 0.650 0.00 0.00 -0.303 N ATOM 89 H GLU A 2 15.741 1.212 1.181 0.00 0.00 +0.149 HD ATOM 90 C GLN A 1 17.659 0.935 0.465 0.00 0.00 +0.230 C ATOM 91 O GLN A 1 18.383 0.378 -0.360 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 CA GLN A 1 18.177 2.044 1.413 0.00 0.00 +0.138 C BRANCH 92 93 ATOM 93 N GLN A 1 19.648 2.145 1.288 0.00 0.00 -0.320 NA ATOM 94 H1 GLN A 1 19.856 2.292 0.294 0.00 0.00 +0.119 HD ATOM 95 H2 GLN A 1 20.033 1.213 1.462 0.00 0.00 +0.119 HD ENDBRANCH 92 93 BRANCH 92 96 ATOM 96 CB GLN A 1 17.513 3.392 1.108 0.00 0.00 +0.037 C BRANCH 96 97 ATOM 97 CG GLN A 1 17.979 4.504 2.050 0.00 0.00 +0.097 C BRANCH 97 98 ATOM 98 CD GLN A 1 17.177 5.774 1.874 0.00 0.00 +0.211 C ATOM 99 OE1 GLN A 1 16.219 5.901 1.122 0.00 0.00 -0.276 OA ATOM 100 NE2 GLN A 1 17.592 6.808 2.662 0.00 0.00 -0.329 N ATOM 101 HE21 GLN A 1 17.125 7.697 2.529 0.00 0.00 +0.145 HD ATOM 102 HE22 GLN A 1 18.500 6.807 3.108 0.00 0.00 +0.145 HD ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 92 96 ENDBRANCH 90 92 ENDBRANCH 87 88 BRANCH 87 103 ATOM 103 CB GLU A 2 15.370 -1.665 0.376 0.00 0.00 +0.043 C BRANCH 103 104 ATOM 104 CG GLU A 2 16.601 -2.571 0.373 0.00 0.00 +0.123 C BRANCH 104 105 ATOM 105 CD GLU A 2 16.956 -3.018 -1.020 0.00 0.00 +0.305 C ATOM 106 OE1 GLU A 2 16.298 -2.845 -2.034 0.00 0.00 -0.251 OA BRANCH 105 107 ATOM 107 OE2 GLU A 2 18.122 -3.693 -1.054 0.00 0.00 -0.481 OA ATOM 108 HE2 GLU A 2 18.252 -3.905 -2.001 0.00 0.00 +0.295 HD ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 87 103 ENDBRANCH 85 87 ENDBRANCH 82 83 BRANCH 82 109 ATOM 109 CB THR A 3 12.147 0.534 -3.630 0.00 0.00 +0.141 C ATOM 110 CG2 THR A 3 12.113 -0.753 -4.447 0.00 0.00 +0.040 C BRANCH 109 111 ATOM 111 OG1 THR A 3 10.935 1.265 -3.858 0.00 0.00 -0.390 OA ATOM 112 HG1 THR A 3 10.874 1.445 -4.813 0.00 0.00 +0.210 HD ENDBRANCH 109 111 ENDBRANCH 82 109 ENDBRANCH 80 82 ENDBRANCH 77 78 BRANCH 77 113 ATOM 113 CB PHE A 4 8.865 -0.733 0.707 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 CG PHE A 4 10.037 -1.190 1.540 0.00 0.00 -0.045 A ATOM 115 CD2 PHE A 4 11.022 -0.277 1.945 0.00 0.00 +0.004 A ATOM 116 CE2 PHE A 4 12.111 -0.699 2.708 0.00 0.00 +0.000 A ATOM 117 CZ PHE A 4 12.229 -2.038 3.073 0.00 0.00 +0.000 A ATOM 118 CE1 PHE A 4 11.260 -2.956 2.673 0.00 0.00 +0.000 A ATOM 119 CD1 PHE A 4 10.169 -2.536 1.908 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 77 113 ENDBRANCH 75 77 ENDBRANCH 72 73 BRANCH 72 120 ATOM 120 CB SER A 5 4.873 -1.210 -3.021 0.00 0.00 +0.187 C BRANCH 120 121 ATOM 121 OG SER A 5 3.690 -0.500 -3.392 0.00 0.00 -0.393 OA ATOM 122 H SER A 5 3.589 -0.611 -4.358 0.00 0.00 +0.209 HD ENDBRANCH 120 121 ENDBRANCH 72 120 ENDBRANCH 70 72 ENDBRANCH 67 68 BRANCH 67 123 ATOM 123 CB ASP A 6 2.268 -1.540 1.832 0.00 0.00 +0.152 C BRANCH 123 124 ATOM 124 CG ASP A 6 1.682 -2.743 2.517 0.00 0.00 +0.307 C ATOM 125 OD1 ASP A 6 2.131 -3.282 3.514 0.00 0.00 -0.251 OA BRANCH 124 126 ATOM 126 OD2 ASP A 6 0.515 -3.161 1.991 0.00 0.00 -0.481 OA ATOM 127 HD2 ASP A 6 0.222 -3.882 2.593 0.00 0.00 +0.295 HD ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 67 123 ENDBRANCH 3 67 TORSDOF 53