REMARK Name = BDB050393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C ALA A 4 -8.525 0.413 1.268 0.00 0.00 +0.236 C ATOM 2 N PRO A 5 -9.267 1.274 0.465 0.00 0.00 -0.288 N ATOM 3 CA PRO A 5 -9.823 0.719 -0.778 0.00 0.00 +0.162 C ATOM 4 CB PRO A 5 -11.047 1.598 -1.088 0.00 0.00 +0.033 C ATOM 5 CG PRO A 5 -10.801 2.874 -0.295 0.00 0.00 +0.021 C ATOM 6 CD PRO A 5 -10.096 2.365 0.945 0.00 0.00 +0.109 C ATOM 7 O ALA A 4 -8.134 -0.676 0.836 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C PRO A 5 -8.867 0.694 -1.982 0.00 0.00 +0.234 C ATOM 9 N SER A 6 -8.078 1.814 -2.161 0.00 0.00 -0.301 N ATOM 10 H SER A 6 -8.110 2.555 -1.467 0.00 0.00 +0.150 HD ATOM 11 O PRO A 5 -8.930 -0.208 -2.822 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 CA SER A 6 -7.503 2.121 -3.471 0.00 0.00 +0.184 C BRANCH 12 13 ATOM 13 C SER A 6 -6.082 2.683 -3.305 0.00 0.00 +0.236 C ATOM 14 N SER A 7 -5.052 2.123 -4.012 0.00 0.00 -0.300 N ATOM 15 H SER A 7 -4.121 2.408 -3.701 0.00 0.00 +0.150 HD ATOM 16 O SER A 6 -5.864 3.669 -2.591 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA SER A 7 -5.092 1.068 -5.040 0.00 0.00 +0.184 C BRANCH 17 18 ATOM 18 C SER A 7 -3.663 0.584 -5.386 0.00 0.00 +0.236 C ATOM 19 N TRP A 8 -3.631 -0.381 -6.369 0.00 0.00 -0.302 N ATOM 20 H TRP A 8 -4.477 -0.926 -6.475 0.00 0.00 +0.150 HD ATOM 21 O SER A 7 -2.662 0.979 -4.802 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA TRP A 8 -2.395 -1.066 -6.771 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C TRP A 8 -1.349 -0.091 -7.358 0.00 0.00 +0.234 C ATOM 24 N VAL A 9 -0.024 -0.310 -7.141 0.00 0.00 -0.302 N ATOM 25 H VAL A 9 0.567 0.402 -7.573 0.00 0.00 +0.150 HD ATOM 26 O TRP A 8 -1.682 0.832 -8.111 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA VAL A 9 0.682 -1.249 -6.255 0.00 0.00 +0.161 C BRANCH 27 28 ATOM 28 C VAL A 9 1.976 -0.528 -5.772 0.00 0.00 +0.234 C ATOM 29 N VAL A 10 2.500 -0.972 -4.570 0.00 0.00 -0.302 N ATOM 30 H VAL A 10 2.003 -1.694 -4.065 0.00 0.00 +0.150 HD ATOM 31 O VAL A 9 2.491 0.378 -6.424 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 CA VAL A 10 3.425 -0.122 -3.814 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 C VAL A 10 4.913 -0.313 -4.243 0.00 0.00 +0.237 C ATOM 34 N PRO A 11 5.547 -1.477 -3.731 0.00 0.00 -0.288 N ATOM 35 CA PRO A 11 6.997 -1.384 -3.470 0.00 0.00 +0.162 C ATOM 36 CB PRO A 11 7.656 -1.614 -4.824 0.00 0.00 +0.033 C ATOM 37 CG PRO A 11 6.692 -2.575 -5.520 0.00 0.00 +0.021 C ATOM 38 CD PRO A 11 5.422 -2.585 -4.665 0.00 0.00 +0.109 C ATOM 39 O VAL A 10 5.486 0.462 -5.014 0.00 0.00 -0.274 OA BRANCH 35 40 ATOM 40 C PRO A 11 7.486 -0.151 -2.672 0.00 0.00 +0.237 C ATOM 41 N PRO A 12 7.328 -0.167 -1.293 0.00 0.00 -0.288 N ATOM 42 CA PRO A 12 7.387 1.088 -0.535 0.00 0.00 +0.162 C ATOM 43 CB PRO A 12 7.011 0.665 0.898 0.00 0.00 +0.033 C ATOM 44 CG PRO A 12 6.138 -0.562 0.704 0.00 0.00 +0.021 C ATOM 45 CD PRO A 12 6.761 -1.248 -0.497 0.00 0.00 +0.109 C ATOM 46 O PRO A 11 8.028 0.809 -3.219 0.00 0.00 -0.274 OA BRANCH 42 47 ATOM 47 C PRO A 12 8.733 1.831 -0.448 0.00 0.00 +0.234 C ATOM 48 N LYS A 13 9.850 1.052 -0.666 0.00 0.00 -0.301 N ATOM 49 H LYS A 13 9.655 0.067 -0.752 0.00 0.00 +0.150 HD ATOM 50 O PRO A 12 8.781 2.993 -0.043 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 CA LYS A 13 11.180 1.406 -0.152 0.00 0.00 +0.182 C BRANCH 51 52 ATOM 52 C LYS A 13 11.203 0.926 1.302 0.00 0.00 +0.325 C ATOM 53 O LYS A 13 10.894 -0.204 1.670 0.00 0.00 -0.249 OA BRANCH 52 54 ATOM 54 OXT LYS A 13 11.552 1.849 2.217 0.00 0.00 -0.479 OA ATOM 55 HXT LYS A 13 11.530 1.385 3.073 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 CB LYS A 13 11.621 2.863 -0.373 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 CG LYS A 13 13.130 3.049 -0.171 0.00 0.00 +0.004 C BRANCH 57 58 ATOM 58 CD LYS A 13 13.520 4.530 -0.198 0.00 0.00 +0.015 C BRANCH 58 59 ATOM 59 CE LYS A 13 14.964 4.763 0.254 0.00 0.00 +0.077 C BRANCH 59 60 ATOM 60 NZ LYS A 13 15.928 4.159 -0.656 0.00 0.00 -0.330 NA ATOM 61 HZ1 LYS A 13 15.824 4.574 -1.583 0.00 0.00 +0.118 HD ATOM 62 HZ2 LYS A 13 16.871 4.392 -0.341 0.00 0.00 +0.118 HD ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 51 56 ENDBRANCH 48 51 ENDBRANCH 42 47 ENDBRANCH 35 40 ENDBRANCH 32 33 BRANCH 32 63 ATOM 63 CB VAL A 10 3.269 -0.234 -2.268 0.00 0.00 +0.012 C ATOM 64 CG2 VAL A 10 3.608 1.119 -1.631 0.00 0.00 +0.009 C ATOM 65 CG1 VAL A 10 1.878 -0.659 -1.786 0.00 0.00 +0.009 C ENDBRANCH 32 63 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 66 ATOM 66 CB VAL A 9 0.976 -2.583 -6.974 0.00 0.00 +0.012 C ATOM 67 CG2 VAL A 9 1.881 -2.421 -8.199 0.00 0.00 +0.009 C ATOM 68 CG1 VAL A 9 1.540 -3.654 -6.043 0.00 0.00 +0.009 C ENDBRANCH 27 66 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 69 ATOM 69 CB TRP A 8 -2.722 -2.061 -7.907 0.00 0.00 +0.069 C BRANCH 69 70 ATOM 70 CG TRP A 8 -3.634 -3.166 -7.453 0.00 0.00 -0.020 A ATOM 71 CD2 TRP A 8 -5.042 -3.285 -7.706 0.00 0.00 +0.003 A ATOM 72 CE2 TRP A 8 -5.467 -4.469 -7.111 0.00 0.00 +0.047 A ATOM 73 CZ2 TRP A 8 -6.796 -4.911 -7.173 0.00 0.00 +0.026 A ATOM 74 CH2 TRP A 8 -7.709 -4.130 -7.890 0.00 0.00 +0.002 A ATOM 75 CZ3 TRP A 8 -7.306 -2.947 -8.502 0.00 0.00 +0.001 A ATOM 76 NE1 TRP A 8 -4.377 -5.034 -6.492 0.00 0.00 -0.360 N ATOM 77 HE1 TRP A 8 -4.371 -5.927 -6.026 0.00 0.00 +0.165 HD ATOM 78 CE3 TRP A 8 -5.972 -2.511 -8.434 0.00 0.00 +0.010 A ATOM 79 CD1 TRP A 8 -3.257 -4.280 -6.737 0.00 0.00 +0.087 A ENDBRANCH 69 70 ENDBRANCH 22 69 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 80 ATOM 80 CB SER A 7 -5.826 1.554 -6.310 0.00 0.00 +0.187 C BRANCH 80 81 ATOM 81 OG SER A 7 -5.575 2.926 -6.607 0.00 0.00 -0.393 OA ATOM 82 H SER A 7 -5.029 3.295 -5.883 0.00 0.00 +0.209 HD ENDBRANCH 80 81 ENDBRANCH 17 80 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 83 ATOM 83 CB SER A 6 -8.365 3.162 -4.212 0.00 0.00 +0.187 C BRANCH 83 84 ATOM 84 OG SER A 6 -9.656 2.631 -4.527 0.00 0.00 -0.393 OA ATOM 85 H SER A 6 -9.675 2.477 -5.488 0.00 0.00 +0.209 HD ENDBRANCH 83 84 ENDBRANCH 12 83 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 86 ATOM 86 CA ALA A 4 -8.254 0.824 2.738 0.00 0.00 +0.156 C ATOM 87 CB ALA A 4 -7.253 1.964 2.870 0.00 0.00 +0.038 C BRANCH 86 89 ATOM 88 C THR A 3 -6.651 -0.951 3.534 0.00 0.00 +0.236 C ATOM 89 N ALA A 4 -7.912 -0.391 3.484 0.00 0.00 -0.303 N ATOM 90 H ALA A 4 -8.668 -1.072 3.524 0.00 0.00 +0.149 HD ATOM 91 O THR A 3 -5.616 -0.321 3.313 0.00 0.00 -0.274 OA BRANCH 88 92 ATOM 92 CA THR A 3 -6.626 -2.485 3.771 0.00 0.00 +0.187 C BRANCH 92 94 ATOM 93 C SER A 2 -4.197 -3.192 3.463 0.00 0.00 +0.236 C ATOM 94 N THR A 3 -5.289 -2.897 4.224 0.00 0.00 -0.300 N ATOM 95 H THR A 3 -5.013 -2.564 5.142 0.00 0.00 +0.150 HD ATOM 96 O SER A 2 -3.118 -3.295 4.059 0.00 0.00 -0.274 OA BRANCH 93 97 ATOM 97 CA SER A 2 -4.338 -3.541 1.968 0.00 0.00 +0.184 C BRANCH 97 99 ATOM 98 C ARG A 1 -2.539 -2.143 0.823 0.00 0.00 +0.234 C ATOM 99 N SER A 2 -3.037 -3.323 1.310 0.00 0.00 -0.301 N ATOM 100 H SER A 2 -2.279 -3.928 1.601 0.00 0.00 +0.150 HD ATOM 101 O ARG A 1 -1.316 -2.065 0.673 0.00 0.00 -0.274 OA BRANCH 98 102 ATOM 102 CA ARG A 1 -3.511 -0.998 0.454 0.00 0.00 +0.162 C BRANCH 102 104 ATOM 103 C ARG A 1 -2.354 1.229 -0.146 0.00 0.00 +0.234 C ATOM 104 N ARG A 1 -2.923 0.320 0.710 0.00 0.00 -0.302 N ATOM 105 H ARG A 1 -2.649 0.459 1.674 0.00 0.00 +0.150 HD ATOM 106 O ARG A 1 -2.352 1.138 -1.367 0.00 0.00 -0.274 OA BRANCH 103 107 ATOM 107 CA ARG A 1 -1.922 2.532 0.601 0.00 0.00 +0.162 C BRANCH 107 108 ATOM 108 N ARG A 1 -1.374 2.265 1.931 0.00 0.00 -0.302 N ATOM 109 H ARG A 1 -1.510 2.999 2.623 0.00 0.00 +0.150 HD ATOM 110 C ARG A 1 -0.261 1.484 2.150 0.00 0.00 +0.234 C ATOM 111 O ARG A 1 0.444 1.026 1.254 0.00 0.00 -0.274 OA BRANCH 110 112 ATOM 112 CA ARG A 1 0.059 1.190 3.629 0.00 0.00 +0.159 C BRANCH 112 113 ATOM 113 N ARG A 1 1.342 1.778 3.984 0.00 0.00 -0.302 N ATOM 114 H ARG A 1 2.167 1.333 3.602 0.00 0.00 +0.150 HD ATOM 115 C ARG A 1 1.519 3.134 4.172 0.00 0.00 +0.236 C ATOM 116 O ARG A 1 0.645 3.971 3.932 0.00 0.00 -0.274 OA BRANCH 115 117 ATOM 117 CA ARG A 1 2.946 3.529 4.620 0.00 0.00 +0.184 C BRANCH 117 118 ATOM 118 N ARG A 1 3.672 2.369 5.158 0.00 0.00 -0.301 N ATOM 119 H ARG A 1 4.606 2.213 4.804 0.00 0.00 +0.150 HD ATOM 120 C ARG A 1 3.361 1.845 6.395 0.00 0.00 +0.234 C ATOM 121 O ARG A 1 2.379 2.214 7.035 0.00 0.00 -0.274 OA BRANCH 120 122 ATOM 122 CA ARG A 1 4.188 0.594 6.766 0.00 0.00 +0.159 C BRANCH 122 123 ATOM 123 N ARG A 1 5.539 0.559 6.188 0.00 0.00 -0.304 N ATOM 124 H ARG A 1 5.865 -0.350 5.895 0.00 0.00 +0.149 HD ATOM 125 C UNK A 0 6.506 1.472 6.553 0.00 0.00 +0.211 C ATOM 126 O UNK A 0 6.259 2.513 7.150 0.00 0.00 -0.276 OA ATOM 127 C UNK A 0 7.890 1.131 6.074 0.00 0.00 +0.109 C ENDBRANCH 122 123 BRANCH 122 128 ATOM 128 CB ARG A 1 4.161 0.347 8.282 0.00 0.00 +0.033 C BRANCH 128 129 ATOM 129 CG ARG A 1 4.590 -1.072 8.646 0.00 0.00 +0.023 C BRANCH 129 130 ATOM 130 CD ARG A 1 4.522 -1.328 10.147 0.00 0.00 +0.115 C BRANCH 130 131 ATOM 131 NE ARG A 1 5.342 -0.388 10.880 0.00 0.00 -0.356 N ATOM 132 HE ARG A 1 4.873 0.133 11.604 0.00 0.00 +0.162 HD BRANCH 131 133 ATOM 133 CZ ARG A 1 6.685 -0.467 10.968 0.00 0.00 +0.188 C ATOM 134 NH1 ARG A 1 7.429 -1.306 10.344 0.00 0.00 -0.269 NA ATOM 135 HH1 ARG A 1 8.403 -1.170 10.618 0.00 0.00 +0.190 HD BRANCH 133 136 ATOM 136 NH2 ARG A 1 7.174 0.451 11.826 0.00 0.00 -0.370 N ATOM 137 HH21 ARG A 1 8.184 0.493 11.861 0.00 0.00 +0.159 HD ATOM 138 HH22 ARG A 1 6.798 1.377 11.653 0.00 0.00 +0.159 HD ENDBRANCH 133 136 ENDBRANCH 131 133 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 122 128 ENDBRANCH 120 122 ENDBRANCH 117 118 BRANCH 117 139 ATOM 139 CB ARG A 1 3.706 4.159 3.446 0.00 0.00 +0.187 C BRANCH 139 140 ATOM 140 O ARG A 1 4.331 3.151 2.641 0.00 0.00 -0.393 OA ATOM 141 H ARG A 1 4.854 3.618 1.960 0.00 0.00 +0.209 HD ENDBRANCH 139 140 ENDBRANCH 117 139 ENDBRANCH 115 117 ENDBRANCH 112 113 BRANCH 112 142 ATOM 142 CB ARG A 1 -1.069 1.464 4.647 0.00 0.00 +0.043 C BRANCH 142 143 ATOM 143 CG ARG A 1 -0.947 0.602 5.913 0.00 0.00 +0.123 C BRANCH 143 144 ATOM 144 CD ARG A 1 -1.728 -0.681 5.791 0.00 0.00 +0.305 C ATOM 145 OE1 ARG A 1 -2.377 -1.199 6.694 0.00 0.00 -0.251 OA BRANCH 144 146 ATOM 146 OE2 ARG A 1 -1.590 -1.266 4.588 0.00 0.00 -0.481 OA ATOM 147 HE2 ARG A 1 -2.168 -2.069 4.569 0.00 0.00 +0.295 HD ENDBRANCH 144 146 ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 112 142 ENDBRANCH 110 112 ENDBRANCH 107 108 BRANCH 107 148 ATOM 148 CB ARG A 1 -1.187 3.584 -0.268 0.00 0.00 +0.015 C ATOM 149 CG2 ARG A 1 -1.060 4.909 0.492 0.00 0.00 +0.010 C BRANCH 148 151 ATOM 150 CD1 ARG A 1 0.634 4.027 -1.989 0.00 0.00 +0.004 C ATOM 151 CG1 ARG A 1 0.172 3.135 -0.839 0.00 0.00 +0.002 C ENDBRANCH 148 151 ENDBRANCH 107 148 ENDBRANCH 103 107 ENDBRANCH 102 104 BRANCH 102 152 ATOM 152 CB ARG A 1 -4.282 -1.277 -0.862 0.00 0.00 +0.015 C ATOM 153 CG2 ARG A 1 -5.287 -0.161 -1.158 0.00 0.00 +0.010 C BRANCH 152 154 ATOM 154 CG1 ARG A 1 -3.397 -1.603 -2.085 0.00 0.00 +0.002 C ATOM 155 CD1 ARG A 1 -4.145 -2.416 -3.131 0.00 0.00 +0.004 C ENDBRANCH 152 154 ENDBRANCH 102 152 ENDBRANCH 98 102 ENDBRANCH 97 99 BRANCH 97 156 ATOM 156 CB SER A 2 -4.763 -5.014 1.880 0.00 0.00 +0.187 C BRANCH 156 157 ATOM 157 OG SER A 2 -5.208 -5.332 0.561 0.00 0.00 -0.393 OA ATOM 158 H SER A 2 -5.207 -6.304 0.492 0.00 0.00 +0.209 HD ENDBRANCH 156 157 ENDBRANCH 97 156 ENDBRANCH 93 97 ENDBRANCH 92 94 BRANCH 92 159 ATOM 159 CB THR A 3 -7.716 -3.004 4.741 0.00 0.00 +0.141 C ATOM 160 CG2 THR A 3 -7.702 -2.356 6.118 0.00 0.00 +0.040 C BRANCH 159 161 ATOM 161 OG1 THR A 3 -9.015 -2.813 4.163 0.00 0.00 -0.390 OA ATOM 162 HG1 THR A 3 -9.433 -3.693 4.074 0.00 0.00 +0.210 HD ENDBRANCH 159 161 ENDBRANCH 92 159 ENDBRANCH 88 92 ENDBRANCH 86 89 ENDBRANCH 1 86 TORSDOF 65