REMARK Name = BDB049039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 3 -8.534 2.229 0.500 0.00 0.00 +0.162 C ATOM 2 C ILE A 3 -7.630 0.990 0.755 0.00 0.00 +0.234 C ATOM 3 O ILE A 3 -6.688 1.070 1.550 0.00 0.00 -0.274 OA ATOM 4 N ARG A 4 -7.803 -0.206 0.130 0.00 0.00 -0.302 N ATOM 5 H ARG A 4 -7.110 -0.877 0.430 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 4 -8.952 -0.744 -0.602 0.00 0.00 +0.159 C ATOM 7 C ARG A 4 -9.802 -1.692 0.269 0.00 0.00 +0.234 C ATOM 8 O ARG A 4 -11.030 -1.561 0.285 0.00 0.00 -0.274 OA ATOM 9 N LEU A 5 -9.285 -2.729 0.972 0.00 0.00 -0.302 N ATOM 10 H LEU A 5 -10.024 -3.322 1.345 0.00 0.00 +0.150 HD ATOM 11 CA LEU A 5 -7.943 -3.329 1.050 0.00 0.00 +0.159 C ATOM 12 C LEU A 5 -8.126 -4.855 0.821 0.00 0.00 +0.237 C ATOM 13 O LEU A 5 -9.266 -5.338 0.861 0.00 0.00 -0.274 OA ATOM 14 N PRO A 6 -7.039 -5.665 0.587 0.00 0.00 -0.288 N ATOM 15 CA PRO A 6 -5.598 -5.363 0.603 0.00 0.00 +0.162 C ATOM 16 CB PRO A 6 -4.963 -6.740 0.797 0.00 0.00 +0.033 C ATOM 17 CG PRO A 6 -5.902 -7.659 0.030 0.00 0.00 +0.021 C ATOM 18 C PRO A 6 -5.149 -4.691 -0.716 0.00 0.00 +0.234 C ATOM 19 O PRO A 6 -5.887 -3.995 -1.407 0.00 0.00 -0.274 OA ATOM 20 N UNK A 7 -3.817 -4.829 -1.064 0.00 0.00 -0.302 N ATOM 21 H UNK A 7 -3.831 -4.947 -2.076 0.00 0.00 +0.150 HD ATOM 22 C UNK A 7 -2.926 -3.671 -0.849 0.00 0.00 +0.169 C ATOM 23 C UNK A 7 -1.711 -3.785 -1.797 0.00 0.00 +0.235 C ATOM 24 N ARG A 8 -0.660 -4.621 -1.613 0.00 0.00 -0.302 N ATOM 25 H ARG A 8 -0.059 -4.629 -2.432 0.00 0.00 +0.150 HD ATOM 26 CA ARG A 8 -0.375 -5.662 -0.611 0.00 0.00 +0.159 C ATOM 27 C ARG A 8 1.156 -5.930 -0.528 0.00 0.00 +0.234 C ATOM 28 N GLN A 9 1.988 -5.023 -1.148 0.00 0.00 -0.302 N ATOM 29 H GLN A 9 1.638 -4.136 -1.498 0.00 0.00 +0.150 HD ATOM 30 CA GLN A 9 3.333 -5.441 -1.555 0.00 0.00 +0.159 C ATOM 31 C GLN A 9 4.218 -4.205 -1.805 0.00 0.00 +0.234 C ATOM 32 N LEU A 10 5.547 -4.260 -1.459 0.00 0.00 -0.302 N ATOM 33 H LEU A 10 6.057 -3.461 -1.836 0.00 0.00 +0.150 HD ATOM 34 CA LEU A 10 6.016 -4.634 -0.119 0.00 0.00 +0.159 C ATOM 35 C LEU A 10 5.720 -3.499 0.904 0.00 0.00 +0.234 C ATOM 36 N ARG A 11 6.212 -2.237 0.901 0.00 0.00 -0.302 N ATOM 37 H ARG A 11 5.820 -1.752 1.701 0.00 0.00 +0.150 HD ATOM 38 CA ARG A 11 7.356 -1.524 0.298 0.00 0.00 +0.159 C ATOM 39 C ARG A 11 7.203 -1.392 -1.225 0.00 0.00 +0.234 C ATOM 40 N UNK A 12 6.756 -0.245 -1.808 0.00 0.00 -0.302 N ATOM 41 H UNK A 12 6.721 -0.342 -2.817 0.00 0.00 +0.150 HD ATOM 42 C UNK A 12 6.466 1.095 -1.275 0.00 0.00 +0.169 C ATOM 43 C UNK A 12 5.404 1.133 -0.169 0.00 0.00 +0.100 C ATOM 44 S UNK A 12 4.413 2.674 -0.236 0.00 0.00 -0.158 S ATOM 45 C UNK A 12 2.932 2.057 -1.114 0.00 0.00 +0.078 C ATOM 46 C UNK A 12 2.245 3.147 -1.933 0.00 0.00 +0.107 C ATOM 47 C UNK A 12 1.766 4.339 -1.122 0.00 0.00 +0.219 C ATOM 48 N UNK A 12 0.716 4.173 -0.237 0.00 0.00 -0.269 N ATOM 49 C UNK A 12 -0.272 3.125 -0.322 0.00 0.00 +0.221 C ATOM 50 N UNK A 12 -0.760 2.734 0.984 0.00 0.00 -0.269 N ATOM 51 C UNK A 12 -1.428 1.551 1.257 0.00 0.00 +0.219 C ATOM 52 C UNK A 12 -1.748 0.669 0.063 0.00 0.00 +0.107 C ATOM 53 C UNK A 7 -2.566 -0.570 0.412 0.00 0.00 +0.078 C ATOM 54 S UNK A 7 -1.482 -1.966 0.884 0.00 0.00 -0.158 S ATOM 55 O UNK A 12 -1.783 1.259 2.398 0.00 0.00 -0.275 OA ATOM 56 C UNK A 12 -0.594 3.707 2.038 0.00 0.00 +0.221 C ATOM 57 N UNK A 12 -0.708 5.031 1.476 0.00 0.00 -0.269 N ATOM 58 C UNK A 12 -1.747 5.919 1.663 0.00 0.00 +0.219 C ATOM 59 O UNK A 12 -1.734 7.036 1.147 0.00 0.00 -0.275 OA ATOM 60 C UNK A 12 -2.956 5.496 2.478 0.00 0.00 +0.107 C ATOM 61 C UNK A 12 -3.852 4.430 1.846 0.00 0.00 +0.078 C ATOM 62 S UNK A 2 -4.188 4.704 0.074 0.00 0.00 -0.158 S ATOM 63 C UNK A 2 -5.591 3.543 -0.170 0.00 0.00 +0.100 C ATOM 64 C UNK A 2 -6.537 4.047 -1.264 0.00 0.00 +0.169 C ATOM 65 C UNK A 2 -7.597 3.031 -1.745 0.00 0.00 +0.235 C ATOM 66 O UNK A 2 -7.678 2.714 -2.939 0.00 0.00 -0.274 OA ATOM 67 C UNK A 12 0.295 5.354 0.491 0.00 0.00 +0.221 C ATOM 68 O UNK A 12 2.330 5.426 -1.262 0.00 0.00 -0.275 OA ATOM 69 O ARG A 11 7.335 -2.366 -1.969 0.00 0.00 -0.274 OA ATOM 70 O LEU A 10 4.908 -3.729 1.813 0.00 0.00 -0.274 OA ATOM 71 O GLN A 9 3.782 -3.217 -2.404 0.00 0.00 -0.274 OA ATOM 72 O ARG A 8 1.621 -6.906 0.062 0.00 0.00 -0.274 OA ATOM 73 O UNK A 7 -1.718 -3.145 -2.855 0.00 0.00 -0.274 OA ATOM 74 C UNK A 7 -2.636 -3.363 0.623 0.00 0.00 +0.100 C ATOM 75 CD PRO A 6 -7.263 -7.093 0.383 0.00 0.00 +0.109 C ATOM 76 N ILE A 3 -8.548 2.484 -0.940 0.00 0.00 -0.302 N ATOM 77 H ILE A 3 -9.165 1.909 -1.500 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 78 ATOM 78 C UNK A 12 7.770 1.815 -0.869 0.00 0.00 +0.235 C ATOM 79 N ARG A 13 7.725 3.192 -0.961 0.00 0.00 -0.302 N ATOM 80 H ARG A 13 6.821 3.625 -0.784 0.00 0.00 +0.150 HD ATOM 81 O UNK A 12 8.764 1.210 -0.481 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 CA ARG A 13 8.900 3.987 -0.615 0.00 0.00 +0.159 C BRANCH 82 83 ATOM 83 C ARG A 13 8.940 4.208 0.917 0.00 0.00 +0.234 C ATOM 84 N TRP A 14 10.168 4.618 1.391 0.00 0.00 -0.301 N ATOM 85 H TRP A 14 10.877 4.848 0.704 0.00 0.00 +0.150 HD ATOM 86 O ARG A 13 7.955 4.102 1.645 0.00 0.00 -0.274 OA BRANCH 84 87 ATOM 87 CA TRP A 14 10.288 5.332 2.662 0.00 0.00 +0.186 C BRANCH 87 88 ATOM 88 C TRP A 14 9.822 6.784 2.449 0.00 0.00 +0.326 C ATOM 89 O TRP A 14 9.843 7.368 1.370 0.00 0.00 -0.249 OA BRANCH 88 90 ATOM 90 OXT TRP A 14 9.392 7.392 3.581 0.00 0.00 -0.479 OA ATOM 91 HXT TRP A 14 9.352 6.816 4.367 0.00 0.00 +0.295 HD ENDBRANCH 88 90 ENDBRANCH 87 88 BRANCH 87 92 ATOM 92 CB TRP A 14 11.722 5.311 3.214 0.00 0.00 +0.071 C BRANCH 92 93 ATOM 93 CG TRP A 14 12.773 5.598 2.179 0.00 0.00 -0.020 A ATOM 94 CD2 TRP A 14 13.638 4.648 1.542 0.00 0.00 +0.003 A ATOM 95 CE2 TRP A 14 14.390 5.339 0.589 0.00 0.00 +0.047 A ATOM 96 CZ2 TRP A 14 15.338 4.712 -0.227 0.00 0.00 +0.026 A ATOM 97 CH2 TRP A 14 15.534 3.340 -0.060 0.00 0.00 +0.002 A ATOM 98 CZ3 TRP A 14 14.786 2.617 0.868 0.00 0.00 +0.001 A ATOM 99 NE1 TRP A 14 13.976 6.648 0.617 0.00 0.00 -0.360 N ATOM 100 HE1 TRP A 14 14.235 7.361 -0.059 0.00 0.00 +0.165 HD ATOM 101 CE3 TRP A 14 13.840 3.260 1.674 0.00 0.00 +0.010 A ATOM 102 CD1 TRP A 14 13.039 6.824 1.605 0.00 0.00 +0.087 A ENDBRANCH 92 93 ENDBRANCH 87 92 ENDBRANCH 84 87 ENDBRANCH 82 83 BRANCH 82 103 ATOM 103 CB ARG A 13 8.854 5.353 -1.335 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 CG ARG A 13 10.220 5.777 -1.894 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 CD ARG A 13 10.183 7.190 -2.479 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 NE ARG A 13 11.401 7.463 -3.227 0.00 0.00 -0.356 N ATOM 107 HE ARG A 13 11.514 6.836 -4.016 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 CZ ARG A 13 12.595 7.781 -2.681 0.00 0.00 +0.188 C ATOM 109 NH1 ARG A 13 12.867 8.206 -1.503 0.00 0.00 -0.269 NA ATOM 110 HH1 ARG A 13 11.990 8.306 -0.981 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 NH2 ARG A 13 13.598 7.608 -3.561 0.00 0.00 -0.370 N ATOM 112 HH21 ARG A 13 14.460 7.965 -3.160 0.00 0.00 +0.159 HD ATOM 113 HH22 ARG A 13 13.417 8.073 -4.441 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 82 103 ENDBRANCH 79 82 ENDBRANCH 42 78 BRANCH 64 114 ATOM 114 N UNK A 2 -7.196 5.307 -0.897 0.00 0.00 -0.302 N ATOM 115 H UNK A 2 -7.457 5.467 0.066 0.00 0.00 +0.150 HD ATOM 116 C ARG A 1 -7.352 6.315 -1.825 0.00 0.00 +0.230 C ATOM 117 O ARG A 1 -7.046 6.189 -3.010 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 CA ARG A 1 -7.901 7.650 -1.260 0.00 0.00 +0.138 C BRANCH 118 119 ATOM 119 N ARG A 1 -7.847 8.681 -2.316 0.00 0.00 -0.320 NA ATOM 120 H1 ARG A 1 -8.384 8.335 -3.117 0.00 0.00 +0.119 HD ATOM 121 H2 ARG A 1 -6.890 8.690 -2.688 0.00 0.00 +0.119 HD ENDBRANCH 118 119 BRANCH 118 122 ATOM 122 CB ARG A 1 -9.333 7.481 -0.736 0.00 0.00 +0.029 C BRANCH 122 123 ATOM 123 CG ARG A 1 -10.053 8.781 -0.350 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 CD ARG A 1 -9.257 9.672 0.604 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 NE ARG A 1 -10.086 10.762 1.090 0.00 0.00 -0.356 N ATOM 126 HE ARG A 1 -10.376 11.383 0.340 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 CZ ARG A 1 -11.036 10.641 2.040 0.00 0.00 +0.188 C ATOM 128 NH1 ARG A 1 -11.194 9.702 2.898 0.00 0.00 -0.269 NA ATOM 129 HH1 ARG A 1 -10.462 9.004 2.776 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 NH2 ARG A 1 -11.878 11.691 2.042 0.00 0.00 -0.370 N ATOM 131 HH21 ARG A 1 -11.388 12.577 2.019 0.00 0.00 +0.159 HD ATOM 132 HH22 ARG A 1 -12.467 11.638 2.870 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 118 122 ENDBRANCH 116 118 ENDBRANCH 64 114 BRANCH 1 133 ATOM 133 CB ILE A 3 -9.958 2.106 1.097 0.00 0.00 +0.015 C ATOM 134 CG2 ILE A 3 -9.888 1.711 2.579 0.00 0.00 +0.010 C BRANCH 133 136 ATOM 135 CD1 ILE A 3 -12.183 3.370 1.325 0.00 0.00 +0.004 C ATOM 136 CG1 ILE A 3 -10.719 3.439 0.913 0.00 0.00 +0.002 C ENDBRANCH 133 136 ENDBRANCH 1 133 BRANCH 6 137 ATOM 137 CB ARG A 4 -8.511 -1.377 -1.928 0.00 0.00 +0.033 C BRANCH 137 138 ATOM 138 CG ARG A 4 -9.646 -1.953 -2.788 0.00 0.00 +0.023 C BRANCH 138 139 ATOM 139 CD ARG A 4 -10.712 -0.925 -3.178 0.00 0.00 +0.115 C BRANCH 139 140 ATOM 140 NE ARG A 4 -11.665 -1.517 -4.101 0.00 0.00 -0.356 N ATOM 141 HE ARG A 4 -11.736 -0.994 -4.975 0.00 0.00 +0.162 HD BRANCH 140 142 ATOM 142 CZ ARG A 4 -12.908 -1.915 -3.758 0.00 0.00 +0.188 C ATOM 143 NH1 ARG A 4 -13.890 -1.704 -4.559 0.00 0.00 -0.269 NA ATOM 144 HH1 ARG A 4 -14.750 -2.049 -4.127 0.00 0.00 +0.190 HD BRANCH 142 145 ATOM 145 NH2 ARG A 4 -13.042 -2.536 -2.574 0.00 0.00 -0.370 N ATOM 146 HH21 ARG A 4 -12.228 -3.050 -2.267 0.00 0.00 +0.159 HD ATOM 147 HH22 ARG A 4 -13.890 -3.067 -2.436 0.00 0.00 +0.159 HD ENDBRANCH 142 145 ENDBRANCH 140 142 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 6 137 BRANCH 26 148 ATOM 148 CB ARG A 8 -1.088 -6.972 -1.003 0.00 0.00 +0.033 C BRANCH 148 149 ATOM 149 CG ARG A 8 -1.222 -7.974 0.152 0.00 0.00 +0.023 C BRANCH 149 150 ATOM 150 CD ARG A 8 -1.858 -9.281 -0.326 0.00 0.00 +0.115 C BRANCH 150 151 ATOM 151 NE ARG A 8 -1.759 -10.297 0.709 0.00 0.00 -0.356 N ATOM 152 HE ARG A 8 -1.434 -11.189 0.357 0.00 0.00 +0.162 HD BRANCH 151 153 ATOM 153 CZ ARG A 8 -2.666 -10.415 1.702 0.00 0.00 +0.188 C ATOM 154 NH1 ARG A 8 -3.619 -9.594 1.940 0.00 0.00 -0.269 NA ATOM 155 HH1 ARG A 8 -4.168 -9.937 2.728 0.00 0.00 +0.190 HD BRANCH 153 156 ATOM 156 NH2 ARG A 8 -2.442 -11.522 2.436 0.00 0.00 -0.370 N ATOM 157 HH21 ARG A 8 -2.932 -11.551 3.323 0.00 0.00 +0.159 HD ATOM 158 HH22 ARG A 8 -1.451 -11.695 2.574 0.00 0.00 +0.159 HD ENDBRANCH 153 156 ENDBRANCH 151 153 ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 148 149 ENDBRANCH 26 148 BRANCH 30 159 ATOM 159 CB GLN A 9 3.191 -6.259 -2.854 0.00 0.00 +0.041 C BRANCH 159 160 ATOM 160 CG GLN A 9 4.489 -6.897 -3.334 0.00 0.00 +0.098 C BRANCH 160 161 ATOM 161 CD GLN A 9 4.257 -7.867 -4.473 0.00 0.00 +0.211 C ATOM 162 OE1 GLN A 9 3.161 -8.143 -4.945 0.00 0.00 -0.276 OA ATOM 163 NE2 GLN A 9 5.395 -8.457 -4.942 0.00 0.00 -0.329 N ATOM 164 HE21 GLN A 9 6.315 -8.102 -4.722 0.00 0.00 +0.145 HD ATOM 165 HE22 GLN A 9 5.298 -9.061 -5.750 0.00 0.00 +0.145 HD ENDBRANCH 160 161 ENDBRANCH 159 160 ENDBRANCH 30 159 BRANCH 34 166 ATOM 166 CB LEU A 10 7.479 -5.093 -0.075 0.00 0.00 +0.034 C BRANCH 166 167 ATOM 167 CG LEU A 10 7.804 -6.558 -0.446 0.00 0.00 -0.015 C ATOM 168 CD2 LEU A 10 7.960 -6.747 -1.953 0.00 0.00 +0.007 C ATOM 169 CD1 LEU A 10 6.839 -7.580 0.146 0.00 0.00 +0.007 C ENDBRANCH 166 167 ENDBRANCH 34 166 BRANCH 11 170 ATOM 170 CB LEU A 5 -7.277 -2.937 2.380 0.00 0.00 +0.034 C BRANCH 170 171 ATOM 171 CG LEU A 5 -7.604 -3.789 3.623 0.00 0.00 -0.015 C ATOM 172 CD2 LEU A 5 -9.076 -3.739 4.026 0.00 0.00 +0.007 C ATOM 173 CD1 LEU A 5 -6.745 -3.318 4.801 0.00 0.00 +0.007 C ENDBRANCH 170 171 ENDBRANCH 11 170 BRANCH 38 174 ATOM 174 CB ARG A 11 8.744 -2.015 0.729 0.00 0.00 +0.033 C BRANCH 174 175 ATOM 175 CG ARG A 11 8.915 -2.025 2.254 0.00 0.00 +0.023 C BRANCH 175 176 ATOM 176 CD ARG A 11 10.332 -2.377 2.712 0.00 0.00 +0.115 C BRANCH 176 177 ATOM 177 NE ARG A 11 10.598 -3.801 2.615 0.00 0.00 -0.356 N ATOM 178 HE ARG A 11 9.935 -4.380 3.115 0.00 0.00 +0.162 HD BRANCH 177 179 ATOM 179 CZ ARG A 11 11.150 -4.384 1.530 0.00 0.00 +0.188 C ATOM 180 NH1 ARG A 11 11.590 -3.763 0.502 0.00 0.00 -0.269 NA ATOM 181 HH1 ARG A 11 11.939 -4.430 -0.186 0.00 0.00 +0.190 HD BRANCH 179 182 ATOM 182 NH2 ARG A 11 11.188 -5.725 1.653 0.00 0.00 -0.370 N ATOM 183 HH21 ARG A 11 11.806 -6.181 0.991 0.00 0.00 +0.159 HD ATOM 184 HH22 ARG A 11 11.418 -6.017 2.597 0.00 0.00 +0.159 HD ENDBRANCH 179 182 ENDBRANCH 177 179 ENDBRANCH 176 177 ENDBRANCH 175 176 ENDBRANCH 174 175 ENDBRANCH 38 174 TORSDOF 50