REMARK Name = BDB049022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 7.326 3.493 0.823 0.00 0.00 +0.169 C ATOM 2 C UNK A 2 7.135 2.290 -0.128 0.00 0.00 +0.235 C ATOM 3 O UNK A 2 6.147 2.170 -0.853 0.00 0.00 -0.274 OA ATOM 4 N PHE A 3 8.284 1.527 -0.286 0.00 0.00 -0.302 N ATOM 5 H PHE A 3 9.079 1.792 0.288 0.00 0.00 +0.150 HD ATOM 6 CA PHE A 3 8.600 0.943 -1.583 0.00 0.00 +0.163 C ATOM 7 C PHE A 3 8.270 -0.518 -1.937 0.00 0.00 +0.234 C ATOM 8 O PHE A 3 8.331 -0.840 -3.140 0.00 0.00 -0.274 OA ATOM 9 N ARG A 4 8.074 -1.539 -1.084 0.00 0.00 -0.302 N ATOM 10 H ARG A 4 7.896 -2.376 -1.644 0.00 0.00 +0.150 HD ATOM 11 CA ARG A 4 7.878 -1.751 0.354 0.00 0.00 +0.159 C ATOM 12 C ARG A 4 6.399 -1.547 0.767 0.00 0.00 +0.234 C ATOM 13 O ARG A 4 6.003 -0.518 1.322 0.00 0.00 -0.274 OA ATOM 14 N LEU A 5 5.470 -2.522 0.508 0.00 0.00 -0.302 N ATOM 15 H LEU A 5 4.540 -2.263 0.816 0.00 0.00 +0.150 HD ATOM 16 CA LEU A 5 5.643 -3.840 -0.134 0.00 0.00 +0.159 C ATOM 17 C LEU A 5 5.727 -3.605 -1.661 0.00 0.00 +0.237 C ATOM 18 O LEU A 5 6.831 -3.761 -2.205 0.00 0.00 -0.274 OA ATOM 19 N PRO A 6 4.667 -3.084 -2.367 0.00 0.00 -0.288 N ATOM 20 CA PRO A 6 3.265 -2.913 -1.973 0.00 0.00 +0.162 C ATOM 21 CB PRO A 6 2.812 -1.717 -2.813 0.00 0.00 +0.033 C ATOM 22 CG PRO A 6 3.579 -1.912 -4.117 0.00 0.00 +0.021 C ATOM 23 C PRO A 6 2.436 -4.173 -2.337 0.00 0.00 +0.234 C ATOM 24 O PRO A 6 2.878 -5.085 -3.036 0.00 0.00 -0.274 OA ATOM 25 N UNK A 7 1.137 -4.288 -1.929 0.00 0.00 -0.302 N ATOM 26 H UNK A 7 0.765 -5.197 -2.177 0.00 0.00 +0.150 HD ATOM 27 C UNK A 7 0.439 -3.535 -0.880 0.00 0.00 +0.169 C ATOM 28 C UNK A 7 0.232 -4.468 0.331 0.00 0.00 +0.235 C ATOM 29 N ARG A 8 -0.564 -5.576 0.297 0.00 0.00 -0.302 N ATOM 30 H ARG A 8 -0.675 -5.950 1.235 0.00 0.00 +0.150 HD ATOM 31 CA ARG A 8 -1.610 -5.963 -0.653 0.00 0.00 +0.159 C ATOM 32 C ARG A 8 -2.942 -5.257 -0.305 0.00 0.00 +0.234 C ATOM 33 N GLN A 9 -3.817 -5.170 -1.368 0.00 0.00 -0.302 N ATOM 34 H GLN A 9 -3.505 -5.536 -2.271 0.00 0.00 +0.150 HD ATOM 35 CA GLN A 9 -4.827 -4.114 -1.409 0.00 0.00 +0.159 C ATOM 36 C GLN A 9 -6.115 -4.543 -0.686 0.00 0.00 +0.234 C ATOM 37 N LEU A 10 -6.993 -3.597 -0.219 0.00 0.00 -0.302 N ATOM 38 H LEU A 10 -7.799 -4.088 0.155 0.00 0.00 +0.150 HD ATOM 39 CA LEU A 10 -6.720 -2.310 0.431 0.00 0.00 +0.159 C ATOM 40 C LEU A 10 -6.320 -1.131 -0.496 0.00 0.00 +0.234 C ATOM 41 N ARG A 11 -7.048 0.032 -0.385 0.00 0.00 -0.302 N ATOM 42 H ARG A 11 -6.564 0.744 -0.933 0.00 0.00 +0.150 HD ATOM 43 CA ARG A 11 -8.498 0.032 -0.634 0.00 0.00 +0.159 C ATOM 44 C ARG A 11 -8.782 0.934 -1.855 0.00 0.00 +0.234 C ATOM 45 N UNK A 12 -8.179 2.155 -1.993 0.00 0.00 -0.302 N ATOM 46 H UNK A 12 -8.548 2.596 -2.833 0.00 0.00 +0.150 HD ATOM 47 C UNK A 12 -7.885 3.134 -0.934 0.00 0.00 +0.169 C ATOM 48 C UNK A 12 -6.611 3.951 -1.218 0.00 0.00 +0.100 C ATOM 49 S UNK A 12 -5.116 2.956 -0.848 0.00 0.00 -0.158 S ATOM 50 C UNK A 12 -3.978 4.284 -0.303 0.00 0.00 +0.078 C ATOM 51 C UNK A 12 -2.877 3.675 0.550 0.00 0.00 +0.107 C ATOM 52 C UNK A 12 -1.728 4.647 0.744 0.00 0.00 +0.219 C ATOM 53 N UNK A 12 -0.610 4.517 -0.056 0.00 0.00 -0.269 N ATOM 54 C UNK A 12 -0.488 3.622 -1.175 0.00 0.00 +0.221 C ATOM 55 N UNK A 12 0.329 2.494 -0.821 0.00 0.00 -0.269 N ATOM 56 C UNK A 12 0.329 1.456 -1.735 0.00 0.00 +0.219 C ATOM 57 C UNK A 12 -0.854 0.525 -1.595 0.00 0.00 +0.107 C ATOM 58 C UNK A 7 -0.629 -0.289 -0.325 0.00 0.00 +0.078 C ATOM 59 S UNK A 7 -1.685 -1.759 -0.262 0.00 0.00 -0.158 S ATOM 60 O UNK A 12 1.244 1.215 -2.517 0.00 0.00 -0.275 OA ATOM 61 C UNK A 12 1.621 2.868 -0.301 0.00 0.00 +0.221 C ATOM 62 N UNK A 12 1.464 3.815 0.779 0.00 0.00 -0.269 N ATOM 63 C UNK A 12 2.381 3.913 1.809 0.00 0.00 +0.219 C ATOM 64 O UNK A 12 2.779 4.999 2.223 0.00 0.00 -0.275 OA ATOM 65 C UNK A 12 2.779 2.607 2.482 0.00 0.00 +0.107 C ATOM 66 C UNK A 12 4.148 2.065 2.108 0.00 0.00 +0.078 C ATOM 67 S UNK A 2 5.504 3.015 2.865 0.00 0.00 -0.158 S ATOM 68 C UNK A 12 0.666 4.980 0.456 0.00 0.00 +0.221 C ATOM 69 O UNK A 12 -1.822 5.526 1.603 0.00 0.00 -0.275 OA ATOM 70 O ARG A 11 -9.581 0.577 -2.723 0.00 0.00 -0.274 OA ATOM 71 O LEU A 10 -5.352 -1.143 -1.254 0.00 0.00 -0.274 OA ATOM 72 O GLN A 9 -6.486 -5.720 -0.636 0.00 0.00 -0.274 OA ATOM 73 O ARG A 8 -3.158 -4.741 0.785 0.00 0.00 -0.274 OA ATOM 74 O UNK A 7 0.885 -4.271 1.365 0.00 0.00 -0.274 OA ATOM 75 C UNK A 7 -0.803 -2.838 -1.441 0.00 0.00 +0.100 C ATOM 76 CD PRO A 6 4.927 -2.442 -3.652 0.00 0.00 +0.109 C ATOM 77 C UNK A 2 6.021 4.010 1.425 0.00 0.00 +0.100 C ENDROOT BRANCH 1 79 ATOM 78 C ILE A 1 9.268 4.761 -0.077 0.00 0.00 +0.231 C ATOM 79 N UNK A 2 7.908 4.524 -0.056 0.00 0.00 -0.302 N ATOM 80 H UNK A 2 7.500 4.590 -0.989 0.00 0.00 +0.150 HD ATOM 81 O ILE A 1 10.034 4.352 0.794 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 CA ILE A 1 9.730 5.626 -1.277 0.00 0.00 +0.141 C BRANCH 82 83 ATOM 83 N ILE A 1 9.006 5.129 -2.479 0.00 0.00 -0.320 NA ATOM 84 H1 ILE A 1 8.252 5.775 -2.716 0.00 0.00 +0.119 HD ATOM 85 H2 ILE A 1 9.645 5.178 -3.278 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 CB ILE A 1 9.486 7.145 -1.053 0.00 0.00 +0.011 C ATOM 87 CG2 ILE A 1 10.202 7.638 0.212 0.00 0.00 +0.009 C BRANCH 86 89 ATOM 88 CD1 ILE A 1 9.566 9.449 -2.214 0.00 0.00 +0.004 C ATOM 89 CG1 ILE A 1 9.945 7.975 -2.282 0.00 0.00 +0.002 C ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 78 82 ENDBRANCH 1 79 BRANCH 47 90 ATOM 90 C UNK A 12 -9.081 4.106 -0.861 0.00 0.00 +0.235 C ATOM 91 N ARG A 13 -9.170 4.837 0.307 0.00 0.00 -0.301 N ATOM 92 H ARG A 13 -8.335 4.907 0.876 0.00 0.00 +0.150 HD ATOM 93 O UNK A 12 -9.875 4.245 -1.788 0.00 0.00 -0.274 OA BRANCH 91 94 ATOM 94 CA ARG A 13 -10.077 5.996 0.370 0.00 0.00 +0.182 C BRANCH 94 95 ATOM 95 C ARG A 13 -9.351 7.145 -0.335 0.00 0.00 +0.325 C ATOM 96 O ARG A 13 -8.139 7.268 -0.442 0.00 0.00 -0.249 OA BRANCH 95 97 ATOM 97 OXT ARG A 13 -10.188 8.062 -0.852 0.00 0.00 -0.479 OA ATOM 98 HXT ARG A 13 -9.613 8.714 -1.308 0.00 0.00 +0.295 HD ENDBRANCH 95 97 ENDBRANCH 94 95 BRANCH 94 99 ATOM 99 CB ARG A 13 -10.396 6.320 1.838 0.00 0.00 +0.035 C BRANCH 99 100 ATOM 100 CG ARG A 13 -11.490 7.378 2.033 0.00 0.00 +0.023 C BRANCH 100 101 ATOM 101 CD ARG A 13 -10.934 8.782 2.266 0.00 0.00 +0.115 C BRANCH 101 102 ATOM 102 NE ARG A 13 -12.024 9.715 2.470 0.00 0.00 -0.356 N ATOM 103 HE ARG A 13 -12.799 9.582 1.827 0.00 0.00 +0.162 HD BRANCH 102 104 ATOM 104 CZ ARG A 13 -11.846 11.028 2.737 0.00 0.00 +0.188 C ATOM 105 NH1 ARG A 13 -10.776 11.635 3.098 0.00 0.00 -0.269 NA ATOM 106 HH1 ARG A 13 -10.012 10.964 3.166 0.00 0.00 +0.190 HD BRANCH 104 107 ATOM 107 NH2 ARG A 13 -12.990 11.721 2.604 0.00 0.00 -0.370 N ATOM 108 HH21 ARG A 13 -12.821 12.677 2.907 0.00 0.00 +0.159 HD ATOM 109 HH22 ARG A 13 -13.738 11.328 3.163 0.00 0.00 +0.159 HD ENDBRANCH 104 107 ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 94 99 ENDBRANCH 91 94 ENDBRANCH 47 90 BRANCH 39 110 ATOM 110 CB LEU A 10 -5.721 -2.381 1.607 0.00 0.00 +0.034 C BRANCH 110 111 ATOM 111 CG LEU A 10 -6.327 -2.830 2.954 0.00 0.00 -0.015 C ATOM 112 CD2 LEU A 10 -6.814 -4.278 2.935 0.00 0.00 +0.007 C ATOM 113 CD1 LEU A 10 -5.286 -2.651 4.064 0.00 0.00 +0.007 C ENDBRANCH 110 111 ENDBRANCH 39 110 BRANCH 6 114 ATOM 114 CB PHE A 3 10.056 1.266 -2.011 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 CG PHE A 3 11.145 0.567 -1.226 0.00 0.00 -0.045 A ATOM 116 CD2 PHE A 3 11.578 -0.713 -1.606 0.00 0.00 +0.004 A ATOM 117 CE2 PHE A 3 12.582 -1.365 -0.890 0.00 0.00 +0.000 A ATOM 118 CZ PHE A 3 13.171 -0.744 0.210 0.00 0.00 +0.000 A ATOM 119 CE1 PHE A 3 12.755 0.531 0.593 0.00 0.00 +0.000 A ATOM 120 CD1 PHE A 3 11.749 1.184 -0.122 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 6 114 BRANCH 11 121 ATOM 121 CB ARG A 4 8.871 -1.047 1.283 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 CG ARG A 4 9.127 -1.868 2.557 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 CD ARG A 4 10.241 -1.265 3.411 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 NE ARG A 4 10.438 -2.075 4.596 0.00 0.00 -0.356 N ATOM 125 HE ARG A 4 10.281 -3.072 4.462 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 CZ ARG A 4 11.391 -1.911 5.535 0.00 0.00 +0.188 C ATOM 127 NH1 ARG A 4 11.816 -2.916 6.206 0.00 0.00 -0.269 NA ATOM 128 HH1 ARG A 4 12.509 -2.551 6.878 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 NH2 ARG A 4 11.833 -0.659 5.760 0.00 0.00 -0.370 N ATOM 130 HH21 ARG A 4 12.140 -0.239 4.891 0.00 0.00 +0.159 HD ATOM 131 HH22 ARG A 4 11.035 -0.077 6.015 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 11 121 BRANCH 31 132 ATOM 132 CB ARG A 8 -1.784 -7.484 -0.757 0.00 0.00 +0.033 C BRANCH 132 133 ATOM 133 CG ARG A 8 -2.172 -8.182 0.549 0.00 0.00 +0.023 C BRANCH 133 134 ATOM 134 CD ARG A 8 -2.429 -9.667 0.301 0.00 0.00 +0.115 C BRANCH 134 135 ATOM 135 NE ARG A 8 -2.608 -10.374 1.563 0.00 0.00 -0.356 N ATOM 136 HE ARG A 8 -1.948 -11.147 1.628 0.00 0.00 +0.162 HD BRANCH 135 137 ATOM 137 CZ ARG A 8 -3.807 -10.872 1.925 0.00 0.00 +0.188 C ATOM 138 NH1 ARG A 8 -3.918 -12.108 2.250 0.00 0.00 -0.269 NA ATOM 139 HH1 ARG A 8 -4.893 -12.306 2.477 0.00 0.00 +0.190 HD BRANCH 137 140 ATOM 140 NH2 ARG A 8 -4.823 -9.993 1.931 0.00 0.00 -0.370 N ATOM 141 HH21 ARG A 8 -5.633 -10.287 2.458 0.00 0.00 +0.159 HD ATOM 142 HH22 ARG A 8 -4.530 -9.058 2.193 0.00 0.00 +0.159 HD ENDBRANCH 137 140 ENDBRANCH 135 137 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 31 132 BRANCH 35 143 ATOM 143 CB GLN A 9 -5.206 -3.773 -2.869 0.00 0.00 +0.041 C BRANCH 143 144 ATOM 144 CG GLN A 9 -4.114 -3.026 -3.643 0.00 0.00 +0.098 C BRANCH 144 145 ATOM 145 CD GLN A 9 -2.999 -3.922 -4.149 0.00 0.00 +0.211 C ATOM 146 OE1 GLN A 9 -2.905 -5.120 -3.892 0.00 0.00 -0.276 OA ATOM 147 NE2 GLN A 9 -2.061 -3.277 -4.902 0.00 0.00 -0.329 N ATOM 148 HE21 GLN A 9 -1.387 -3.857 -5.387 0.00 0.00 +0.145 HD ATOM 149 HE22 GLN A 9 -2.290 -2.393 -5.335 0.00 0.00 +0.145 HD ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 35 143 BRANCH 16 150 ATOM 150 CB LEU A 5 4.604 -4.858 0.359 0.00 0.00 +0.034 C BRANCH 150 151 ATOM 151 CG LEU A 5 5.112 -6.316 0.370 0.00 0.00 -0.015 C ATOM 152 CD2 LEU A 5 4.103 -7.211 1.097 0.00 0.00 +0.007 C ATOM 153 CD1 LEU A 5 5.364 -6.865 -1.034 0.00 0.00 +0.007 C ENDBRANCH 150 151 ENDBRANCH 16 150 BRANCH 43 154 ATOM 154 CB ARG A 11 -9.295 0.387 0.627 0.00 0.00 +0.033 C BRANCH 154 155 ATOM 155 CG ARG A 11 -10.808 0.538 0.427 0.00 0.00 +0.023 C BRANCH 155 156 ATOM 156 CD ARG A 11 -11.500 -0.740 -0.050 0.00 0.00 +0.115 C BRANCH 156 157 ATOM 157 NE ARG A 11 -12.938 -0.530 -0.067 0.00 0.00 -0.356 N ATOM 158 HE ARG A 11 -13.284 -0.057 0.759 0.00 0.00 +0.162 HD BRANCH 157 159 ATOM 159 CZ ARG A 11 -13.827 -1.392 -0.604 0.00 0.00 +0.188 C ATOM 160 NH1 ARG A 11 -15.047 -1.498 -0.219 0.00 0.00 -0.269 NA ATOM 161 HH1 ARG A 11 -15.224 -0.844 0.541 0.00 0.00 +0.190 HD BRANCH 159 162 ATOM 162 NH2 ARG A 11 -13.387 -2.160 -1.616 0.00 0.00 -0.370 N ATOM 163 HH21 ARG A 11 -12.885 -1.625 -2.313 0.00 0.00 +0.159 HD ATOM 164 HH22 ARG A 11 -14.185 -2.618 -2.044 0.00 0.00 +0.159 HD ENDBRANCH 159 162 ENDBRANCH 157 159 ENDBRANCH 156 157 ENDBRANCH 155 156 ENDBRANCH 154 155 ENDBRANCH 43 154 TORSDOF 42