REMARK Name = BDB061462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 7.532 2.530 1.335 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 6.523 1.410 1.677 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 5.549 1.644 2.394 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 6.716 0.128 1.252 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 5.950 -0.471 1.527 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 7.507 -0.338 0.108 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 6.660 -1.371 -0.680 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 6.063 -1.027 -1.709 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 6.397 -2.639 -0.238 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 5.923 -3.145 -0.982 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 7.154 -3.498 0.680 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 6.306 -3.924 1.889 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 5.942 -5.701 2.151 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 4.731 -6.036 0.814 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 3.503 -5.142 0.915 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 2.311 -5.750 0.193 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 2.434 -6.751 -0.512 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 1.091 -5.129 0.392 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -0.096 -5.769 -0.140 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -1.295 -5.360 0.554 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -2.341 -6.267 0.627 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -3.666 -5.813 1.214 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -4.802 -6.027 0.223 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -4.769 -4.823 -1.149 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -5.408 -3.311 -0.280 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -6.787 -2.821 -0.783 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -6.634 -1.986 -2.066 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 -7.550 -1.024 -2.387 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 -7.296 -0.641 -3.291 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 -8.995 -1.007 -2.119 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 -9.399 -0.697 -0.658 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 -9.061 0.495 -0.092 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 -9.373 0.590 0.871 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 -8.330 1.643 -0.634 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 -7.860 2.522 0.552 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -6.807 3.347 0.238 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -6.327 3.135 -0.630 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -6.059 4.277 1.116 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -4.638 4.213 0.471 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 -3.779 5.282 0.580 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 -2.475 5.189 -0.076 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 -1.488 4.172 0.547 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 -0.768 3.443 -0.398 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 -1.276 3.350 -1.279 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 0.630 3.849 -0.657 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 1.471 2.741 -1.294 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 2.026 1.449 -0.128 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 0.456 0.526 0.100 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 0.794 -0.936 0.373 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 -0.457 -1.782 0.502 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 -0.283 -3.166 0.519 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 -1.575 -1.279 0.608 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 0.486 4.978 -1.700 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 -0.490 5.004 -2.461 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 1.357 6.007 -1.821 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 1.040 6.596 -2.582 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 2.811 6.080 -1.566 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 3.241 5.869 -0.091 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 2.458 6.064 0.841 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 4.516 5.475 0.231 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 4.635 5.442 1.233 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 5.702 5.328 -0.620 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 6.554 4.054 -0.353 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 7.194 3.517 -1.259 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 -1.326 4.046 1.758 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 -1.897 6.611 0.018 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 -2.856 7.368 0.938 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 -4.179 6.665 0.687 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 -4.275 3.173 -0.096 0.00 0.00 -0.274 OA ATOM 70 O ARG A 4 -8.413 2.466 1.648 0.00 0.00 -0.274 OA ATOM 71 O PHE A 3 -10.083 -1.477 0.009 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 -5.738 -2.175 -2.887 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 -2.211 -7.437 0.268 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 -1.479 -3.942 0.715 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 0.936 -3.805 0.942 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 6.727 3.708 0.971 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 5.903 3.826 1.551 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 78 ATOM 78 N UNK A 2 -7.707 -3.929 -1.025 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 -7.520 -4.471 -1.855 0.00 0.00 +0.150 HD ATOM 80 C ARG A 1 -8.238 -4.615 0.056 0.00 0.00 +0.230 C ATOM 81 O ARG A 1 -8.099 -4.210 1.208 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA ARG A 1 -9.018 -5.895 -0.318 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N ARG A 1 -8.343 -6.642 -1.397 0.00 0.00 -0.320 NA ATOM 84 H1 ARG A 1 -7.339 -6.660 -1.236 0.00 0.00 +0.119 HD ATOM 85 H2 ARG A 1 -8.511 -6.197 -2.295 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 CB ARG A 1 -9.193 -6.780 0.925 0.00 0.00 +0.029 C BRANCH 86 87 ATOM 87 CG ARG A 1 -9.951 -8.082 0.646 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 CD ARG A 1 -10.167 -8.907 1.916 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 NE ARG A 1 -11.335 -8.435 2.634 0.00 0.00 -0.356 N ATOM 90 HE ARG A 1 -11.435 -7.422 2.655 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 CZ ARG A 1 -11.759 -8.936 3.821 0.00 0.00 +0.188 C ATOM 92 NH1 ARG A 1 -12.426 -8.177 4.618 0.00 0.00 -0.269 NA ATOM 93 HH1 ARG A 1 -12.679 -8.696 5.464 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 NH2 ARG A 1 -11.490 -10.235 4.054 0.00 0.00 -0.370 N ATOM 95 HH21 ARG A 1 -11.575 -10.800 3.219 0.00 0.00 +0.159 HD ATOM 96 HH22 ARG A 1 -12.022 -10.638 4.812 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 26 78 BRANCH 11 97 ATOM 97 C UNK A 12 7.815 -4.620 -0.145 0.00 0.00 +0.235 C ATOM 98 N ARG A 13 8.743 -5.369 0.541 0.00 0.00 -0.301 N ATOM 99 H ARG A 13 8.687 -5.389 1.557 0.00 0.00 +0.150 HD ATOM 100 O UNK A 12 7.559 -4.805 -1.333 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 CA ARG A 13 9.390 -6.538 -0.073 0.00 0.00 +0.182 C BRANCH 101 102 ATOM 102 C ARG A 13 9.760 -7.471 1.078 0.00 0.00 +0.325 C ATOM 103 O ARG A 13 9.751 -7.168 2.262 0.00 0.00 -0.249 OA BRANCH 102 104 ATOM 104 OXT ARG A 13 10.158 -8.693 0.678 0.00 0.00 -0.479 OA ATOM 105 HXT ARG A 13 10.353 -9.167 1.517 0.00 0.00 +0.295 HD ENDBRANCH 102 104 ENDBRANCH 101 102 BRANCH 101 106 ATOM 106 CB ARG A 13 10.630 -6.098 -0.859 0.00 0.00 +0.035 C BRANCH 106 107 ATOM 107 CG ARG A 13 10.738 -6.699 -2.264 0.00 0.00 +0.023 C BRANCH 107 108 ATOM 108 CD ARG A 13 10.943 -8.220 -2.300 0.00 0.00 +0.115 C BRANCH 108 109 ATOM 109 NE ARG A 13 11.194 -8.672 -3.663 0.00 0.00 -0.356 N ATOM 110 HE ARG A 13 11.162 -9.687 -3.714 0.00 0.00 +0.162 HD BRANCH 109 111 ATOM 111 CZ ARG A 13 12.260 -8.241 -4.388 0.00 0.00 +0.188 C ATOM 112 NH1 ARG A 13 13.396 -7.820 -3.963 0.00 0.00 -0.269 NA ATOM 113 HH1 ARG A 13 13.422 -7.897 -2.943 0.00 0.00 +0.190 HD BRANCH 111 114 ATOM 114 NH2 ARG A 13 12.009 -8.273 -5.716 0.00 0.00 -0.370 N ATOM 115 HH21 ARG A 13 12.682 -7.666 -6.170 0.00 0.00 +0.159 HD ATOM 116 HH22 ARG A 13 11.060 -7.971 -5.914 0.00 0.00 +0.159 HD ENDBRANCH 111 114 ENDBRANCH 109 111 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 101 106 ENDBRANCH 98 101 ENDBRANCH 11 97 BRANCH 30 117 ATOM 117 CB PHE A 3 -9.731 -2.227 -2.709 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 CG PHE A 3 -11.055 -1.830 -3.322 0.00 0.00 -0.045 A ATOM 119 CD2 PHE A 3 -12.202 -1.733 -2.519 0.00 0.00 +0.004 A ATOM 120 CE2 PHE A 3 -13.411 -1.313 -3.073 0.00 0.00 +0.000 A ATOM 121 CZ PHE A 3 -13.495 -1.021 -4.426 0.00 0.00 +0.000 A ATOM 122 CE1 PHE A 3 -12.363 -1.105 -5.235 0.00 0.00 +0.000 A ATOM 123 CD1 PHE A 3 -11.143 -1.506 -4.687 0.00 0.00 +0.004 A ENDBRANCH 117 118 ENDBRANCH 30 117 BRANCH 6 124 ATOM 124 CB ARG A 11 8.958 -0.756 0.437 0.00 0.00 +0.033 C BRANCH 124 125 ATOM 125 CG ARG A 11 9.275 -0.950 1.930 0.00 0.00 +0.023 C BRANCH 125 126 ATOM 126 CD ARG A 11 10.469 -1.882 2.176 0.00 0.00 +0.115 C BRANCH 126 127 ATOM 127 NE ARG A 11 10.973 -1.764 3.535 0.00 0.00 -0.356 N ATOM 128 HE ARG A 11 11.666 -1.020 3.595 0.00 0.00 +0.162 HD BRANCH 127 129 ATOM 129 CZ ARG A 11 10.200 -1.700 4.632 0.00 0.00 +0.188 C ATOM 130 NH1 ARG A 11 10.399 -0.792 5.509 0.00 0.00 -0.269 NA ATOM 131 HH1 ARG A 11 9.714 -0.918 6.265 0.00 0.00 +0.190 HD BRANCH 129 132 ATOM 132 NH2 ARG A 11 9.252 -2.655 4.718 0.00 0.00 -0.370 N ATOM 133 HH21 ARG A 11 8.837 -2.757 5.631 0.00 0.00 +0.159 HD ATOM 134 HH22 ARG A 11 9.537 -3.549 4.340 0.00 0.00 +0.159 HD ENDBRANCH 129 132 ENDBRANCH 127 129 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 6 124 BRANCH 1 135 ATOM 135 CB LEU A 10 8.398 2.812 2.583 0.00 0.00 +0.034 C BRANCH 135 137 ATOM 136 CD1 LEU A 10 9.669 4.973 2.042 0.00 0.00 +0.007 C ATOM 137 CG LEU A 10 9.777 3.481 2.359 0.00 0.00 -0.015 C ATOM 138 CD2 LEU A 10 10.643 2.801 1.299 0.00 0.00 +0.007 C ENDBRANCH 135 137 ENDBRANCH 1 135 BRANCH 34 139 ATOM 139 CB ARG A 4 -9.159 2.473 -1.629 0.00 0.00 +0.033 C BRANCH 139 140 ATOM 140 CG ARG A 4 -10.348 3.214 -1.008 0.00 0.00 +0.023 C BRANCH 140 141 ATOM 141 CD ARG A 4 -11.451 3.538 -2.023 0.00 0.00 +0.115 C BRANCH 141 142 ATOM 142 NE ARG A 4 -10.924 4.229 -3.205 0.00 0.00 -0.356 N ATOM 143 HE ARG A 4 -10.285 3.630 -3.708 0.00 0.00 +0.162 HD BRANCH 142 144 ATOM 144 CZ ARG A 4 -11.816 4.791 -4.066 0.00 0.00 +0.188 C ATOM 145 NH1 ARG A 4 -13.088 4.811 -3.893 0.00 0.00 -0.269 NA ATOM 146 HH1 ARG A 4 -13.521 5.340 -4.660 0.00 0.00 +0.190 HD BRANCH 144 147 ATOM 147 NH2 ARG A 4 -11.228 5.291 -5.167 0.00 0.00 -0.370 N ATOM 148 HH21 ARG A 4 -10.217 5.304 -5.130 0.00 0.00 +0.159 HD ATOM 149 HH22 ARG A 4 -11.597 4.915 -6.032 0.00 0.00 +0.159 HD ENDBRANCH 144 147 ENDBRANCH 142 144 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 34 139 BRANCH 38 150 ATOM 150 CB LEU A 5 -5.981 3.868 2.599 0.00 0.00 +0.034 C BRANCH 150 151 ATOM 151 CG LEU A 5 -5.451 4.944 3.569 0.00 0.00 -0.015 C ATOM 152 CD2 LEU A 5 -5.086 4.304 4.908 0.00 0.00 +0.007 C ATOM 153 CD1 LEU A 5 -6.471 6.059 3.806 0.00 0.00 +0.007 C ENDBRANCH 150 151 ENDBRANCH 38 150 BRANCH 62 154 ATOM 154 CB GLN A 9 6.648 6.553 -0.540 0.00 0.00 +0.041 C BRANCH 154 155 ATOM 155 CG GLN A 9 6.962 7.072 0.866 0.00 0.00 +0.098 C BRANCH 155 156 ATOM 156 CD GLN A 9 5.862 7.948 1.421 0.00 0.00 +0.211 C ATOM 157 OE1 GLN A 9 5.173 8.707 0.754 0.00 0.00 -0.276 OA ATOM 158 NE2 GLN A 9 5.674 7.816 2.767 0.00 0.00 -0.329 N ATOM 159 HE21 GLN A 9 4.971 8.415 3.184 0.00 0.00 +0.145 HD ATOM 160 HE22 GLN A 9 6.411 7.475 3.370 0.00 0.00 +0.145 HD ENDBRANCH 155 156 ENDBRANCH 154 155 ENDBRANCH 62 154 BRANCH 57 161 ATOM 161 CB ARG A 8 3.277 7.465 -2.054 0.00 0.00 +0.033 C BRANCH 161 162 ATOM 162 CG ARG A 8 2.638 8.636 -1.281 0.00 0.00 +0.023 C BRANCH 162 163 ATOM 163 CD ARG A 8 3.125 10.009 -1.737 0.00 0.00 +0.115 C BRANCH 163 164 ATOM 164 NE ARG A 8 4.570 10.128 -1.638 0.00 0.00 -0.356 N ATOM 165 HE ARG A 8 4.913 9.718 -0.758 0.00 0.00 +0.162 HD BRANCH 164 166 ATOM 166 CZ ARG A 8 5.434 9.948 -2.655 0.00 0.00 +0.188 C ATOM 167 NH1 ARG A 8 5.190 9.938 -3.915 0.00 0.00 -0.269 NA ATOM 168 HH1 ARG A 8 4.195 10.065 -4.077 0.00 0.00 +0.190 HD BRANCH 166 169 ATOM 169 NH2 ARG A 8 6.709 9.870 -2.230 0.00 0.00 -0.370 N ATOM 170 HH21 ARG A 8 7.320 10.086 -3.020 0.00 0.00 +0.159 HD ATOM 171 HH22 ARG A 8 6.880 10.547 -1.498 0.00 0.00 +0.159 HD ENDBRANCH 166 169 ENDBRANCH 164 166 ENDBRANCH 163 164 ENDBRANCH 162 163 ENDBRANCH 161 162 ENDBRANCH 57 161 TORSDOF 46