REMARK Name = BDB049001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 -5.823 -4.934 0.151 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 -6.578 -4.179 -0.982 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 -6.821 -4.787 -2.036 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 -7.178 -2.959 -0.888 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 -7.544 -2.717 -1.804 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 -6.990 -1.786 -0.016 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 -5.557 -1.221 -0.202 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 -4.696 -1.827 -0.845 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 -5.206 -0.035 0.363 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 -4.253 0.227 0.121 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 -6.038 1.055 0.879 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 -5.417 1.705 2.136 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 -3.583 1.748 2.188 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 -3.254 3.506 1.863 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 -3.231 3.830 0.377 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 -2.319 5.014 0.134 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 -2.813 6.136 -0.003 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 -0.951 4.815 0.148 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -0.109 5.985 -0.053 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 1.264 5.685 0.265 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 2.244 5.963 -0.676 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 3.550 5.193 -0.544 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 4.492 5.417 -1.721 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 5.639 4.005 -1.996 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 6.319 3.737 -0.312 0.00 0.00 +0.101 C ATOM 26 C UNK A 2 7.175 4.875 0.235 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 7.534 4.787 1.737 0.00 0.00 +0.237 C ATOM 28 N PRO A 3 8.198 3.694 2.256 0.00 0.00 -0.288 N ATOM 29 CA PRO A 3 8.427 2.342 1.694 0.00 0.00 +0.162 C ATOM 30 C PRO A 3 7.147 1.482 1.906 0.00 0.00 +0.234 C ATOM 31 N ARG A 4 6.928 0.272 1.327 0.00 0.00 -0.302 N ATOM 32 H ARG A 4 6.050 -0.089 1.691 0.00 0.00 +0.150 HD ATOM 33 CA ARG A 4 7.763 -0.754 0.677 0.00 0.00 +0.159 C ATOM 34 C ARG A 4 8.378 -1.640 1.779 0.00 0.00 +0.234 C ATOM 35 N LEU A 5 8.587 -2.972 1.607 0.00 0.00 -0.302 N ATOM 36 H LEU A 5 8.879 -3.362 2.497 0.00 0.00 +0.150 HD ATOM 37 CA LEU A 5 7.883 -3.935 0.744 0.00 0.00 +0.159 C ATOM 38 C LEU A 5 6.560 -4.349 1.448 0.00 0.00 +0.237 C ATOM 39 N PRO A 6 5.580 -5.025 0.738 0.00 0.00 -0.288 N ATOM 40 CA PRO A 6 5.586 -5.415 -0.675 0.00 0.00 +0.162 C ATOM 41 C PRO A 6 5.249 -4.271 -1.649 0.00 0.00 +0.234 C ATOM 42 N UNK A 7 3.977 -3.883 -1.922 0.00 0.00 -0.302 N ATOM 43 H UNK A 7 3.946 -3.154 -2.635 0.00 0.00 +0.150 HD ATOM 44 C UNK A 7 2.764 -3.839 -1.066 0.00 0.00 +0.169 C ATOM 45 C UNK A 7 2.823 -2.590 -0.166 0.00 0.00 +0.100 C ATOM 46 S UNK A 7 2.674 -0.998 -1.065 0.00 0.00 -0.158 S ATOM 47 C UNK A 7 2.593 0.146 0.354 0.00 0.00 +0.078 C ATOM 48 C UNK A 7 1.480 1.176 0.148 0.00 0.00 +0.107 C ATOM 49 C UNK A 7 1.682 2.347 1.091 0.00 0.00 +0.219 C ATOM 50 N UNK A 7 0.911 3.471 0.870 0.00 0.00 -0.269 N ATOM 51 O UNK A 7 2.539 2.326 1.974 0.00 0.00 -0.275 OA ATOM 52 C UNK A 7 1.567 -3.859 -2.049 0.00 0.00 +0.235 C ATOM 53 O UNK A 7 1.701 -3.417 -3.201 0.00 0.00 -0.274 OA ATOM 54 N ARG A 8 0.325 -4.319 -1.753 0.00 0.00 -0.302 N ATOM 55 H ARG A 8 -0.278 -4.155 -2.551 0.00 0.00 +0.150 HD ATOM 56 CA ARG A 8 -0.247 -5.250 -0.762 0.00 0.00 +0.159 C ATOM 57 C ARG A 8 -0.471 -4.630 0.631 0.00 0.00 +0.234 C ATOM 58 O ARG A 8 0.288 -3.771 1.087 0.00 0.00 -0.274 OA ATOM 59 N GLN A 9 -1.445 -5.115 1.460 0.00 0.00 -0.302 N ATOM 60 H GLN A 9 -1.432 -4.555 2.317 0.00 0.00 +0.150 HD ATOM 61 CA GLN A 9 -2.826 -5.476 1.078 0.00 0.00 +0.159 C ATOM 62 C GLN A 9 -3.710 -4.260 1.469 0.00 0.00 +0.234 C ATOM 63 O GLN A 9 -3.292 -3.404 2.256 0.00 0.00 -0.274 OA ATOM 64 O PRO A 6 6.174 -3.648 -2.182 0.00 0.00 -0.274 OA ATOM 65 CB PRO A 6 4.670 -6.640 -0.777 0.00 0.00 +0.033 C ATOM 66 CG PRO A 6 4.434 -7.062 0.668 0.00 0.00 +0.021 C ATOM 67 CD PRO A 6 4.575 -5.774 1.468 0.00 0.00 +0.109 C ATOM 68 O LEU A 5 6.415 -4.141 2.657 0.00 0.00 -0.274 OA ATOM 69 O ARG A 4 8.760 -1.167 2.854 0.00 0.00 -0.274 OA ATOM 70 O PRO A 3 6.197 1.928 2.562 0.00 0.00 -0.274 OA ATOM 71 CB PRO A 3 9.632 1.883 2.507 0.00 0.00 +0.033 C ATOM 72 CG PRO A 3 9.334 2.410 3.902 0.00 0.00 +0.021 C ATOM 73 CD PRO A 3 8.667 3.751 3.635 0.00 0.00 +0.109 C ATOM 74 O UNK A 2 7.367 5.795 2.442 0.00 0.00 -0.274 OA ATOM 75 O UNK A 12 2.045 6.748 -1.603 0.00 0.00 -0.275 OA ATOM 76 C UNK A 7 1.409 4.735 1.342 0.00 0.00 +0.221 C ATOM 77 C UNK A 12 -0.280 3.526 0.044 0.00 0.00 +0.221 C ATOM 78 N LEU A 10 -4.991 -4.122 1.045 0.00 0.00 -0.302 N ATOM 79 H LEU A 10 -5.374 -3.266 1.406 0.00 0.00 +0.150 HD ENDROOT BRANCH 11 80 ATOM 80 C UNK A 12 -6.328 2.110 -0.212 0.00 0.00 +0.235 C ATOM 81 N ARG A 13 -7.380 2.949 0.091 0.00 0.00 -0.302 N ATOM 82 H ARG A 13 -7.693 2.996 1.057 0.00 0.00 +0.150 HD ATOM 83 O UNK A 12 -5.685 2.193 -1.255 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 CA ARG A 13 -7.662 4.161 -0.688 0.00 0.00 +0.159 C BRANCH 84 85 ATOM 85 C ARG A 13 -8.291 5.157 0.323 0.00 0.00 +0.234 C ATOM 86 N TRP A 14 -9.411 5.849 -0.061 0.00 0.00 -0.301 N ATOM 87 H TRP A 14 -10.003 5.400 -0.744 0.00 0.00 +0.150 HD ATOM 88 O ARG A 13 -7.792 5.292 1.448 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 CA TRP A 14 -10.142 6.683 0.910 0.00 0.00 +0.186 C BRANCH 89 90 ATOM 90 C TRP A 14 -10.880 5.782 1.910 0.00 0.00 +0.326 C ATOM 91 O TRP A 14 -10.956 4.560 1.877 0.00 0.00 -0.249 OA BRANCH 90 92 ATOM 92 OXT TRP A 14 -11.457 6.475 2.916 0.00 0.00 -0.479 OA ATOM 93 HXT TRP A 14 -11.912 5.786 3.447 0.00 0.00 +0.295 HD ENDBRANCH 90 92 ENDBRANCH 89 90 BRANCH 89 94 ATOM 94 CB TRP A 14 -11.122 7.644 0.208 0.00 0.00 +0.071 C BRANCH 94 95 ATOM 95 CG TRP A 14 -12.242 6.939 -0.503 0.00 0.00 -0.020 A ATOM 96 CD2 TRP A 14 -13.598 6.789 -0.053 0.00 0.00 +0.003 A ATOM 97 CE2 TRP A 14 -14.251 5.964 -0.972 0.00 0.00 +0.047 A ATOM 98 CZ2 TRP A 14 -15.590 5.579 -0.832 0.00 0.00 +0.026 A ATOM 99 CH2 TRP A 14 -16.295 6.077 0.265 0.00 0.00 +0.002 A ATOM 100 CZ3 TRP A 14 -15.679 6.911 1.195 0.00 0.00 +0.001 A ATOM 101 NE1 TRP A 14 -13.336 5.633 -1.942 0.00 0.00 -0.360 N ATOM 102 HE1 TRP A 14 -13.494 4.968 -2.699 0.00 0.00 +0.165 HD ATOM 103 CE3 TRP A 14 -14.333 7.269 1.050 0.00 0.00 +0.010 A ATOM 104 CD1 TRP A 14 -12.155 6.289 -1.714 0.00 0.00 +0.087 A ENDBRANCH 94 95 ENDBRANCH 89 94 ENDBRANCH 86 89 ENDBRANCH 84 85 BRANCH 84 105 ATOM 105 CB ARG A 13 -8.419 3.897 -1.998 0.00 0.00 +0.033 C BRANCH 105 106 ATOM 106 CG ARG A 13 -9.637 2.971 -1.885 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 CD ARG A 13 -10.494 3.020 -3.161 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 NE ARG A 13 -11.518 1.997 -3.086 0.00 0.00 -0.356 N ATOM 109 HE ARG A 13 -11.190 1.065 -3.317 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 CZ ARG A 13 -12.831 2.200 -3.356 0.00 0.00 +0.188 C ATOM 111 NH1 ARG A 13 -13.410 3.336 -3.510 0.00 0.00 -0.269 NA ATOM 112 HH1 ARG A 13 -14.393 3.147 -3.743 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 NH2 ARG A 13 -13.500 1.036 -3.425 0.00 0.00 -0.370 N ATOM 114 HH21 ARG A 13 -14.493 1.073 -3.227 0.00 0.00 +0.159 HD ATOM 115 HH22 ARG A 13 -13.057 0.250 -2.930 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 84 105 ENDBRANCH 81 84 ENDBRANCH 11 80 BRANCH 26 116 ATOM 116 N UNK A 2 8.442 5.082 -0.473 0.00 0.00 -0.302 N ATOM 117 H UNK A 2 9.258 4.624 -0.091 0.00 0.00 +0.150 HD ATOM 118 C ARG A 1 8.643 6.221 -1.230 0.00 0.00 +0.230 C ATOM 119 O ARG A 1 7.734 6.947 -1.623 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 CA ARG A 1 10.129 6.533 -1.518 0.00 0.00 +0.138 C BRANCH 120 121 ATOM 121 N ARG A 1 10.245 7.504 -2.620 0.00 0.00 -0.320 NA ATOM 122 H1 ARG A 1 9.746 7.129 -3.433 0.00 0.00 +0.119 HD ATOM 123 H2 ARG A 1 9.694 8.330 -2.368 0.00 0.00 +0.119 HD ENDBRANCH 120 121 BRANCH 120 124 ATOM 124 CB ARG A 1 10.844 7.036 -0.247 0.00 0.00 +0.029 C BRANCH 124 125 ATOM 125 CG ARG A 1 10.247 8.320 0.357 0.00 0.00 +0.023 C BRANCH 125 126 ATOM 126 CD ARG A 1 10.897 8.700 1.690 0.00 0.00 +0.115 C BRANCH 126 127 ATOM 127 NE ARG A 1 12.274 9.138 1.516 0.00 0.00 -0.356 N ATOM 128 HE ARG A 1 12.906 8.380 1.294 0.00 0.00 +0.162 HD BRANCH 127 129 ATOM 129 CZ ARG A 1 12.651 10.340 1.031 0.00 0.00 +0.188 C ATOM 130 NH1 ARG A 1 13.788 10.566 0.476 0.00 0.00 -0.269 NA ATOM 131 HH1 ARG A 1 14.329 9.704 0.445 0.00 0.00 +0.190 HD BRANCH 129 132 ATOM 132 NH2 ARG A 1 11.784 11.359 1.170 0.00 0.00 -0.370 N ATOM 133 HH21 ARG A 1 11.389 11.419 2.098 0.00 0.00 +0.159 HD ATOM 134 HH22 ARG A 1 12.240 12.225 0.912 0.00 0.00 +0.159 HD ENDBRANCH 129 132 ENDBRANCH 127 129 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 120 124 ENDBRANCH 118 120 ENDBRANCH 26 116 BRANCH 33 135 ATOM 135 CB ARG A 4 8.792 -0.177 -0.301 0.00 0.00 +0.033 C BRANCH 135 136 ATOM 136 CG ARG A 4 9.143 -1.137 -1.448 0.00 0.00 +0.023 C BRANCH 136 137 ATOM 137 CD ARG A 4 10.156 -0.532 -2.420 0.00 0.00 +0.115 C BRANCH 137 138 ATOM 138 NE ARG A 4 11.441 -0.344 -1.756 0.00 0.00 -0.356 N ATOM 139 HE ARG A 4 11.725 -1.179 -1.239 0.00 0.00 +0.162 HD BRANCH 138 140 ATOM 140 CZ ARG A 4 12.534 0.083 -2.423 0.00 0.00 +0.188 C ATOM 141 NH1 ARG A 4 13.659 -0.512 -2.235 0.00 0.00 -0.269 NA ATOM 142 HH1 ARG A 4 14.369 -0.080 -2.828 0.00 0.00 +0.190 HD BRANCH 140 143 ATOM 143 NH2 ARG A 4 12.363 1.140 -3.237 0.00 0.00 -0.370 N ATOM 144 HH21 ARG A 4 11.651 1.788 -2.936 0.00 0.00 +0.159 HD ATOM 145 HH22 ARG A 4 13.217 1.618 -3.510 0.00 0.00 +0.159 HD ENDBRANCH 140 143 ENDBRANCH 138 140 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 33 135 BRANCH 37 146 ATOM 146 CB LEU A 5 8.766 -5.197 0.588 0.00 0.00 +0.034 C BRANCH 146 147 ATOM 147 CG LEU A 5 9.851 -5.096 -0.508 0.00 0.00 -0.015 C ATOM 148 CD2 LEU A 5 11.089 -4.330 -0.041 0.00 0.00 +0.007 C ATOM 149 CD1 LEU A 5 10.278 -6.499 -0.954 0.00 0.00 +0.007 C ENDBRANCH 146 147 ENDBRANCH 37 146 BRANCH 61 150 ATOM 150 CB GLN A 9 -3.300 -6.689 1.887 0.00 0.00 +0.041 C BRANCH 150 151 ATOM 151 CG GLN A 9 -2.415 -7.932 1.807 0.00 0.00 +0.098 C BRANCH 151 152 ATOM 152 CD GLN A 9 -2.435 -8.571 0.437 0.00 0.00 +0.211 C ATOM 153 OE1 GLN A 9 -2.730 -7.973 -0.590 0.00 0.00 -0.276 OA ATOM 154 NE2 GLN A 9 -2.056 -9.877 0.418 0.00 0.00 -0.329 N ATOM 155 HE21 GLN A 9 -1.892 -10.271 -0.503 0.00 0.00 +0.145 HD ATOM 156 HE22 GLN A 9 -1.334 -10.195 1.070 0.00 0.00 +0.145 HD ENDBRANCH 151 152 ENDBRANCH 150 151 ENDBRANCH 61 150 BRANCH 56 157 ATOM 157 CB ARG A 8 0.488 -6.588 -0.641 0.00 0.00 +0.033 C BRANCH 157 158 ATOM 158 CG ARG A 8 0.678 -7.312 -1.980 0.00 0.00 +0.023 C BRANCH 158 159 ATOM 159 CD ARG A 8 0.748 -8.834 -1.825 0.00 0.00 +0.115 C BRANCH 159 160 ATOM 160 NE ARG A 8 1.753 -9.231 -0.843 0.00 0.00 -0.356 N ATOM 161 HE ARG A 8 2.691 -9.128 -1.212 0.00 0.00 +0.162 HD BRANCH 160 162 ATOM 162 CZ ARG A 8 1.610 -10.372 -0.127 0.00 0.00 +0.188 C ATOM 163 NH1 ARG A 8 0.527 -11.051 -0.007 0.00 0.00 -0.269 NA ATOM 164 HH1 ARG A 8 0.717 -11.890 0.549 0.00 0.00 +0.190 HD BRANCH 162 165 ATOM 165 NH2 ARG A 8 2.760 -10.724 0.480 0.00 0.00 -0.370 N ATOM 166 HH21 ARG A 8 3.263 -9.930 0.860 0.00 0.00 +0.159 HD ATOM 167 HH22 ARG A 8 2.664 -11.445 1.187 0.00 0.00 +0.159 HD ENDBRANCH 162 165 ENDBRANCH 160 162 ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 157 158 ENDBRANCH 56 157 BRANCH 6 168 ATOM 168 CB ARG A 11 -7.449 -2.004 1.434 0.00 0.00 +0.033 C BRANCH 168 169 ATOM 169 CG ARG A 11 -8.889 -1.566 1.762 0.00 0.00 +0.023 C BRANCH 169 170 ATOM 170 CD ARG A 11 -9.972 -2.143 0.845 0.00 0.00 +0.115 C BRANCH 170 171 ATOM 171 NE ARG A 11 -10.224 -1.222 -0.259 0.00 0.00 -0.356 N ATOM 172 HE ARG A 11 -10.386 -0.279 0.077 0.00 0.00 +0.162 HD BRANCH 171 173 ATOM 173 CZ ARG A 11 -11.017 -1.518 -1.312 0.00 0.00 +0.188 C ATOM 174 NH1 ARG A 11 -11.694 -0.627 -1.944 0.00 0.00 -0.269 NA ATOM 175 HH1 ARG A 11 -11.523 0.289 -1.508 0.00 0.00 +0.190 HD BRANCH 173 176 ATOM 176 NH2 ARG A 11 -11.091 -2.809 -1.679 0.00 0.00 -0.370 N ATOM 177 HH21 ARG A 11 -11.520 -2.902 -2.594 0.00 0.00 +0.159 HD ATOM 178 HH22 ARG A 11 -10.208 -3.299 -1.662 0.00 0.00 +0.159 HD ENDBRANCH 173 176 ENDBRANCH 171 173 ENDBRANCH 170 171 ENDBRANCH 169 170 ENDBRANCH 168 169 ENDBRANCH 6 168 BRANCH 1 179 ATOM 179 CB LEU A 10 -6.836 -5.742 0.997 0.00 0.00 +0.034 C BRANCH 179 181 ATOM 180 CD1 LEU A 10 -8.613 -7.505 1.212 0.00 0.00 +0.007 C ATOM 181 CG LEU A 10 -7.575 -6.884 0.270 0.00 0.00 -0.015 C ATOM 182 CD2 LEU A 10 -6.627 -7.973 -0.235 0.00 0.00 +0.007 C ENDBRANCH 179 181 ENDBRANCH 1 179 TORSDOF 48