REMARK Name = BDB049012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 5.443 -5.426 0.542 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 4.671 -4.189 -0.053 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 3.444 -4.075 0.092 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 5.263 -3.103 -0.637 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 4.581 -2.376 -0.819 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 6.668 -2.754 -0.849 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 7.256 -2.222 0.473 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 7.863 -3.011 1.206 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 7.035 -0.975 0.972 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 7.565 -0.870 1.831 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.720 0.300 0.291 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 6.005 1.236 1.280 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 5.346 2.801 0.579 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 3.905 2.191 -0.367 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 3.402 3.261 -1.337 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 2.420 4.232 -0.696 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 2.841 5.272 -0.187 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 1.076 3.926 -0.731 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 0.126 4.910 -0.242 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -1.216 4.674 -0.756 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -2.018 5.774 -1.023 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -3.442 5.496 -1.483 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -4.375 6.692 -1.335 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -4.700 7.277 0.368 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -5.003 5.723 1.276 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -6.265 4.902 0.905 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -6.288 3.659 1.832 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 -7.180 2.634 1.708 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 -6.930 1.910 2.378 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 -7.890 2.108 0.530 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 -6.887 1.664 -0.565 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 -7.256 0.695 -1.458 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 -6.509 0.500 -2.128 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 -8.139 -0.464 -1.220 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 -7.324 -1.680 -1.715 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -7.593 -2.943 -1.274 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -6.960 -3.589 -1.726 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -8.034 -3.290 0.081 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -6.883 -2.952 1.051 0.00 0.00 +0.234 C ATOM 40 N LEU A 6 -5.680 -3.582 1.106 0.00 0.00 -0.302 N ATOM 41 H LEU A 6 -5.129 -3.092 1.807 0.00 0.00 +0.150 HD ATOM 42 CA LEU A 6 -5.292 -4.990 0.922 0.00 0.00 +0.159 C ATOM 43 C LEU A 6 -4.030 -5.305 1.767 0.00 0.00 +0.234 C ATOM 44 N UNK A 7 -2.855 -4.625 1.612 0.00 0.00 -0.302 N ATOM 45 H UNK A 7 -2.146 -4.929 2.278 0.00 0.00 +0.150 HD ATOM 46 C UNK A 7 -2.541 -3.405 0.861 0.00 0.00 +0.169 C ATOM 47 C UNK A 7 -2.548 -2.191 1.816 0.00 0.00 +0.100 C ATOM 48 S UNK A 7 -3.787 -0.919 1.357 0.00 0.00 -0.158 S ATOM 49 C UNK A 7 -2.741 0.179 0.349 0.00 0.00 +0.078 C ATOM 50 C UNK A 7 -1.802 0.982 1.241 0.00 0.00 +0.107 C ATOM 51 C UNK A 7 -0.574 1.357 0.453 0.00 0.00 +0.219 C ATOM 52 N UNK A 7 -0.663 2.365 -0.482 0.00 0.00 -0.269 N ATOM 53 O UNK A 7 0.470 0.720 0.627 0.00 0.00 -0.275 OA ATOM 54 C UNK A 7 -1.159 -3.421 0.165 0.00 0.00 +0.235 C ATOM 55 O UNK A 7 -0.917 -2.672 -0.785 0.00 0.00 -0.274 OA ATOM 56 N ARG A 8 -0.101 -4.068 0.759 0.00 0.00 -0.302 N ATOM 57 H ARG A 8 0.747 -3.642 0.396 0.00 0.00 +0.150 HD ATOM 58 CA ARG A 8 0.046 -5.537 0.694 0.00 0.00 +0.159 C ATOM 59 C ARG A 8 1.073 -6.047 1.734 0.00 0.00 +0.234 C ATOM 60 O ARG A 8 1.048 -7.227 2.084 0.00 0.00 -0.274 OA ATOM 61 N GLN A 9 2.093 -5.180 2.055 0.00 0.00 -0.302 N ATOM 62 H GLN A 9 2.345 -4.529 1.311 0.00 0.00 +0.150 HD ATOM 63 CA GLN A 9 3.251 -5.550 2.886 0.00 0.00 +0.159 C ATOM 64 C GLN A 9 4.026 -6.704 2.217 0.00 0.00 +0.234 C ATOM 65 O GLN A 9 4.173 -7.825 2.707 0.00 0.00 -0.274 OA ATOM 66 O LEU A 6 -4.031 -6.260 2.546 0.00 0.00 -0.274 OA ATOM 67 O LEU A 5 -7.018 -1.951 1.771 0.00 0.00 -0.274 OA ATOM 68 O ARG A 4 -6.442 -1.550 -2.568 0.00 0.00 -0.274 OA ATOM 69 O PHE A 3 -5.791 2.212 -0.719 0.00 0.00 -0.274 OA ATOM 70 O UNK A 2 -5.425 3.501 2.700 0.00 0.00 -0.274 OA ATOM 71 O UNK A 12 -1.585 6.923 -0.955 0.00 0.00 -0.275 OA ATOM 72 C UNK A 7 -1.730 3.328 -0.606 0.00 0.00 +0.221 C ATOM 73 C UNK A 12 0.510 2.702 -1.242 0.00 0.00 +0.221 C ATOM 74 N LEU A 10 4.529 -6.527 0.951 0.00 0.00 -0.302 N ATOM 75 H LEU A 10 4.888 -7.444 0.691 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 76 ATOM 76 N UNK A 2 -7.468 5.742 1.038 0.00 0.00 -0.302 N ATOM 77 H UNK A 2 -7.630 6.173 1.939 0.00 0.00 +0.150 HD ATOM 78 C ARG A 1 -7.993 6.376 -0.073 0.00 0.00 +0.230 C ATOM 79 O ARG A 1 -7.698 6.030 -1.220 0.00 0.00 -0.274 OA BRANCH 78 80 ATOM 80 CA ARG A 1 -8.995 7.521 0.182 0.00 0.00 +0.138 C BRANCH 80 81 ATOM 81 N ARG A 1 -9.243 7.748 1.618 0.00 0.00 -0.320 NA ATOM 82 H1 ARG A 1 -9.556 6.884 2.060 0.00 0.00 +0.119 HD ATOM 83 H2 ARG A 1 -8.400 8.097 2.076 0.00 0.00 +0.119 HD ENDBRANCH 80 81 BRANCH 80 84 ATOM 84 CB ARG A 1 -8.480 8.793 -0.516 0.00 0.00 +0.029 C BRANCH 84 85 ATOM 85 CG ARG A 1 -9.527 9.887 -0.739 0.00 0.00 +0.023 C BRANCH 85 86 ATOM 86 CD ARG A 1 -10.023 10.615 0.510 0.00 0.00 +0.115 C BRANCH 86 87 ATOM 87 NE ARG A 1 -8.932 11.200 1.277 0.00 0.00 -0.356 N ATOM 88 HE ARG A 1 -9.044 11.003 2.269 0.00 0.00 +0.162 HD BRANCH 87 89 ATOM 89 CZ ARG A 1 -8.508 12.474 1.158 0.00 0.00 +0.188 C ATOM 90 NH1 ARG A 1 -8.290 13.191 2.201 0.00 0.00 -0.269 NA ATOM 91 HH1 ARG A 1 -7.936 14.092 1.859 0.00 0.00 +0.190 HD BRANCH 89 92 ATOM 92 NH2 ARG A 1 -8.253 12.927 -0.083 0.00 0.00 -0.370 N ATOM 93 HH21 ARG A 1 -9.095 12.919 -0.651 0.00 0.00 +0.159 HD ATOM 94 HH22 ARG A 1 -7.654 12.252 -0.556 0.00 0.00 +0.159 HD ENDBRANCH 89 92 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 80 84 ENDBRANCH 78 80 ENDBRANCH 26 76 BRANCH 11 95 ATOM 95 C UNK A 12 8.078 0.853 -0.237 0.00 0.00 +0.235 C ATOM 96 N ARG A 13 8.120 2.168 -0.628 0.00 0.00 -0.302 N ATOM 97 H ARG A 13 7.501 2.807 -0.129 0.00 0.00 +0.150 HD ATOM 98 O UNK A 12 9.050 0.107 -0.428 0.00 0.00 -0.274 OA BRANCH 96 99 ATOM 99 CA ARG A 13 9.359 2.742 -1.154 0.00 0.00 +0.159 C BRANCH 99 100 ATOM 100 C ARG A 13 10.398 3.001 -0.033 0.00 0.00 +0.234 C ATOM 101 N TRP A 14 11.684 3.138 -0.509 0.00 0.00 -0.301 N ATOM 102 H TRP A 14 11.894 2.725 -1.414 0.00 0.00 +0.150 HD ATOM 103 O ARG A 13 10.077 3.139 1.144 0.00 0.00 -0.274 OA BRANCH 101 104 ATOM 104 CA TRP A 14 12.844 3.461 0.327 0.00 0.00 +0.186 C BRANCH 104 105 ATOM 105 C TRP A 14 13.303 2.254 1.149 0.00 0.00 +0.326 C ATOM 106 O TRP A 14 12.787 1.788 2.153 0.00 0.00 -0.249 OA BRANCH 105 107 ATOM 107 OXT TRP A 14 14.400 1.661 0.627 0.00 0.00 -0.479 OA ATOM 108 HXT TRP A 14 14.628 0.961 1.272 0.00 0.00 +0.295 HD ENDBRANCH 105 107 ENDBRANCH 104 105 BRANCH 104 109 ATOM 109 CB TRP A 14 12.674 4.694 1.232 0.00 0.00 +0.071 C BRANCH 109 110 ATOM 110 CG TRP A 14 14.000 5.271 1.639 0.00 0.00 -0.020 A ATOM 111 CD2 TRP A 14 14.830 6.137 0.863 0.00 0.00 +0.003 A ATOM 112 CE2 TRP A 14 15.992 6.373 1.598 0.00 0.00 +0.047 A ATOM 113 CZ2 TRP A 14 17.050 7.150 1.115 0.00 0.00 +0.026 A ATOM 114 CH2 TRP A 14 16.915 7.723 -0.153 0.00 0.00 +0.002 A ATOM 115 CZ3 TRP A 14 15.759 7.519 -0.907 0.00 0.00 +0.001 A ATOM 116 NE1 TRP A 14 15.850 5.709 2.794 0.00 0.00 -0.360 N ATOM 117 HE1 TRP A 14 16.544 5.700 3.533 0.00 0.00 +0.165 HD ATOM 118 CE3 TRP A 14 14.713 6.732 -0.413 0.00 0.00 +0.010 A ATOM 119 CD1 TRP A 14 14.662 5.032 2.828 0.00 0.00 +0.087 A ENDBRANCH 109 110 ENDBRANCH 104 109 ENDBRANCH 101 104 ENDBRANCH 99 100 BRANCH 99 120 ATOM 120 CB ARG A 13 9.093 4.039 -1.945 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 CG ARG A 13 8.573 5.197 -1.080 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 CD ARG A 13 8.341 6.467 -1.899 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 NE ARG A 13 7.907 7.534 -1.021 0.00 0.00 -0.356 N ATOM 124 HE ARG A 13 6.947 7.463 -0.701 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 CZ ARG A 13 8.712 8.256 -0.218 0.00 0.00 +0.188 C ATOM 126 NH1 ARG A 13 9.936 8.579 -0.418 0.00 0.00 -0.269 NA ATOM 127 HH1 ARG A 13 10.228 8.235 -1.333 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 NH2 ARG A 13 8.093 8.669 0.904 0.00 0.00 -0.370 N ATOM 129 HH21 ARG A 13 7.636 7.921 1.408 0.00 0.00 +0.159 HD ATOM 130 HH22 ARG A 13 8.773 9.124 1.508 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 99 120 ENDBRANCH 96 99 ENDBRANCH 11 95 BRANCH 1 131 ATOM 131 CB LEU A 10 6.575 -6.077 -0.281 0.00 0.00 +0.034 C BRANCH 131 133 ATOM 132 CD1 LEU A 10 5.298 -6.001 -2.535 0.00 0.00 +0.007 C ATOM 133 CG LEU A 10 6.215 -6.786 -1.607 0.00 0.00 -0.015 C ATOM 134 CD2 LEU A 10 7.513 -7.141 -2.345 0.00 0.00 +0.007 C ENDBRANCH 131 133 ENDBRANCH 1 131 BRANCH 6 135 ATOM 135 CB ARG A 11 6.893 -1.947 -2.141 0.00 0.00 +0.033 C BRANCH 135 136 ATOM 136 CG ARG A 11 7.853 -2.643 -3.126 0.00 0.00 +0.023 C BRANCH 136 137 ATOM 137 CD ARG A 11 9.302 -2.793 -2.639 0.00 0.00 +0.115 C BRANCH 137 138 ATOM 138 NE ARG A 11 9.949 -1.496 -2.526 0.00 0.00 -0.356 N ATOM 139 HE ARG A 11 9.514 -0.871 -1.840 0.00 0.00 +0.162 HD BRANCH 138 140 ATOM 140 CZ ARG A 11 11.297 -1.385 -2.460 0.00 0.00 +0.188 C ATOM 141 NH1 ARG A 11 12.144 -1.965 -3.232 0.00 0.00 -0.269 NA ATOM 142 HH1 ARG A 11 11.614 -2.451 -3.967 0.00 0.00 +0.190 HD BRANCH 140 143 ATOM 143 NH2 ARG A 11 11.719 -0.541 -1.501 0.00 0.00 -0.370 N ATOM 144 HH21 ARG A 11 12.712 -0.683 -1.326 0.00 0.00 +0.159 HD ATOM 145 HH22 ARG A 11 11.178 -0.568 -0.639 0.00 0.00 +0.159 HD ENDBRANCH 140 143 ENDBRANCH 138 140 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 6 135 BRANCH 30 146 ATOM 146 CB PHE A 3 -9.019 2.962 -0.057 0.00 0.00 +0.067 C BRANCH 146 147 ATOM 147 CG PHE A 3 -10.280 2.997 0.782 0.00 0.00 -0.045 A ATOM 148 CD2 PHE A 3 -11.479 2.475 0.271 0.00 0.00 +0.004 A ATOM 149 CE2 PHE A 3 -12.649 2.494 1.033 0.00 0.00 +0.000 A ATOM 150 CZ PHE A 3 -12.638 3.051 2.311 0.00 0.00 +0.000 A ATOM 151 CE1 PHE A 3 -11.456 3.584 2.825 0.00 0.00 +0.000 A ATOM 152 CD1 PHE A 3 -10.288 3.555 2.065 0.00 0.00 +0.004 A ENDBRANCH 146 147 ENDBRANCH 30 146 BRANCH 34 153 ATOM 153 CB ARG A 4 -9.423 -0.331 -2.050 0.00 0.00 +0.033 C BRANCH 153 154 ATOM 154 CG ARG A 4 -10.594 -1.157 -1.504 0.00 0.00 +0.023 C BRANCH 154 155 ATOM 155 CD ARG A 4 -11.826 -0.999 -2.395 0.00 0.00 +0.115 C BRANCH 155 156 ATOM 156 NE ARG A 4 -12.995 -1.735 -1.889 0.00 0.00 -0.356 N ATOM 157 HE ARG A 4 -13.714 -1.544 -2.586 0.00 0.00 +0.162 HD BRANCH 156 158 ATOM 158 CZ ARG A 4 -12.914 -3.086 -1.839 0.00 0.00 +0.188 C ATOM 159 NH1 ARG A 4 -13.139 -3.811 -2.869 0.00 0.00 -0.269 NA ATOM 160 HH1 ARG A 4 -13.045 -4.800 -2.633 0.00 0.00 +0.190 HD BRANCH 158 161 ATOM 161 NH2 ARG A 4 -12.639 -3.561 -0.607 0.00 0.00 -0.370 N ATOM 162 HH21 ARG A 4 -13.089 -3.004 0.109 0.00 0.00 +0.159 HD ATOM 163 HH22 ARG A 4 -12.764 -4.552 -0.471 0.00 0.00 +0.159 HD ENDBRANCH 158 161 ENDBRANCH 156 158 ENDBRANCH 155 156 ENDBRANCH 154 155 ENDBRANCH 153 154 ENDBRANCH 34 153 BRANCH 38 164 ATOM 164 CB LEU A 5 -8.620 -4.704 0.143 0.00 0.00 +0.034 C BRANCH 164 165 ATOM 165 CG LEU A 5 -9.568 -4.938 1.338 0.00 0.00 -0.015 C ATOM 166 CD2 LEU A 5 -10.309 -6.266 1.155 0.00 0.00 +0.007 C ATOM 167 CD1 LEU A 5 -8.860 -4.942 2.694 0.00 0.00 +0.007 C ENDBRANCH 164 165 ENDBRANCH 38 164 BRANCH 42 168 ATOM 168 CB LEU A 6 -5.073 -5.399 -0.544 0.00 0.00 +0.034 C BRANCH 168 169 ATOM 169 CG LEU A 6 -5.249 -6.915 -0.800 0.00 0.00 -0.015 C ATOM 170 CD2 LEU A 6 -5.745 -7.148 -2.230 0.00 0.00 +0.007 C ATOM 171 CD1 LEU A 6 -3.944 -7.677 -0.597 0.00 0.00 +0.007 C ENDBRANCH 168 169 ENDBRANCH 42 168 BRANCH 63 172 ATOM 172 CB GLN A 9 2.893 -5.685 4.376 0.00 0.00 +0.041 C BRANCH 172 173 ATOM 173 CG GLN A 9 2.426 -7.051 4.888 0.00 0.00 +0.098 C BRANCH 173 174 ATOM 174 CD GLN A 9 3.458 -7.730 5.771 0.00 0.00 +0.211 C ATOM 175 OE1 GLN A 9 4.386 -7.159 6.329 0.00 0.00 -0.276 OA ATOM 176 NE2 GLN A 9 3.232 -9.066 5.971 0.00 0.00 -0.329 N ATOM 177 HE21 GLN A 9 3.989 -9.544 6.437 0.00 0.00 +0.145 HD ATOM 178 HE22 GLN A 9 2.771 -9.582 5.235 0.00 0.00 +0.145 HD ENDBRANCH 173 174 ENDBRANCH 172 173 ENDBRANCH 63 172 BRANCH 58 179 ATOM 179 CB ARG A 8 0.444 -5.971 -0.736 0.00 0.00 +0.033 C BRANCH 179 180 ATOM 180 CG ARG A 8 0.775 -7.457 -0.935 0.00 0.00 +0.023 C BRANCH 180 181 ATOM 181 CD ARG A 8 -0.352 -8.417 -0.552 0.00 0.00 +0.115 C BRANCH 181 182 ATOM 182 NE ARG A 8 0.109 -9.795 -0.612 0.00 0.00 -0.356 N ATOM 183 HE ARG A 8 0.810 -9.975 0.108 0.00 0.00 +0.162 HD BRANCH 182 184 ATOM 184 CZ ARG A 8 0.280 -10.488 -1.757 0.00 0.00 +0.188 C ATOM 185 NH1 ARG A 8 1.189 -11.378 -1.932 0.00 0.00 -0.269 NA ATOM 186 HH1 ARG A 8 1.746 -11.466 -1.084 0.00 0.00 +0.190 HD BRANCH 184 187 ATOM 187 NH2 ARG A 8 -0.593 -10.234 -2.747 0.00 0.00 -0.370 N ATOM 188 HH21 ARG A 8 -1.546 -10.208 -2.408 0.00 0.00 +0.159 HD ATOM 189 HH22 ARG A 8 -0.491 -10.947 -3.466 0.00 0.00 +0.159 HD ENDBRANCH 184 187 ENDBRANCH 182 184 ENDBRANCH 181 182 ENDBRANCH 180 181 ENDBRANCH 179 180 ENDBRANCH 58 179 TORSDOF 52