REMARK Name = BDB049037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 -7.864 -3.395 0.266 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 -7.495 -1.975 0.756 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 -6.699 -1.793 1.689 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 -8.068 -0.872 0.191 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 -7.701 -0.033 0.620 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 -8.633 -0.781 -1.155 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 -7.549 -0.537 -2.232 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 -7.548 -1.217 -3.262 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 -6.612 0.448 -2.129 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 -6.107 0.527 -3.008 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 -6.671 1.689 -1.351 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 -5.276 2.140 -0.891 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 -5.433 3.256 0.552 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 -3.700 3.778 0.776 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 -3.157 4.627 -0.369 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 -2.108 5.577 0.175 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 -2.409 6.755 0.376 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 -0.873 5.072 0.532 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -0.253 3.890 -0.031 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 0.559 3.196 0.947 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 0.814 3.924 2.165 0.00 0.00 +0.221 C ATOM 22 N UNK A 12 1.126 5.285 1.809 0.00 0.00 -0.269 N ATOM 23 C UNK A 12 2.377 5.868 1.802 0.00 0.00 +0.219 C ATOM 24 C UNK A 12 3.582 5.005 2.128 0.00 0.00 +0.107 C ATOM 25 C UNK A 2 4.791 5.383 1.275 0.00 0.00 +0.078 C ATOM 26 S UNK A 2 4.577 4.773 -0.441 0.00 0.00 -0.158 S ATOM 27 C UNK A 2 6.242 5.182 -1.102 0.00 0.00 +0.100 C ATOM 28 C UNK A 2 7.341 4.225 -0.586 0.00 0.00 +0.169 C ATOM 29 C UNK A 2 7.758 3.176 -1.639 0.00 0.00 +0.235 C ATOM 30 N PHE A 3 8.551 2.104 -1.323 0.00 0.00 -0.302 N ATOM 31 H PHE A 3 8.640 1.529 -2.154 0.00 0.00 +0.150 HD ATOM 32 CA PHE A 3 8.758 1.385 -0.057 0.00 0.00 +0.163 C ATOM 33 C PHE A 3 7.420 0.704 0.310 0.00 0.00 +0.234 C ATOM 34 N ARG A 4 7.066 -0.459 -0.322 0.00 0.00 -0.302 N ATOM 35 H ARG A 4 6.172 -0.827 0.013 0.00 0.00 +0.150 HD ATOM 36 CA ARG A 4 7.955 -1.449 -0.927 0.00 0.00 +0.159 C ATOM 37 C ARG A 4 7.302 -2.209 -2.103 0.00 0.00 +0.234 C ATOM 38 N LEU A 5 5.995 -2.605 -2.114 0.00 0.00 -0.302 N ATOM 39 H LEU A 5 5.791 -2.820 -3.083 0.00 0.00 +0.150 HD ATOM 40 CA LEU A 5 5.383 -3.652 -1.263 0.00 0.00 +0.159 C ATOM 41 C LEU A 5 4.810 -3.131 0.081 0.00 0.00 +0.237 C ATOM 42 N PRO A 6 3.784 -3.828 0.694 0.00 0.00 -0.288 N ATOM 43 CA PRO A 6 3.176 -5.109 0.293 0.00 0.00 +0.162 C ATOM 44 C PRO A 6 2.306 -5.096 -0.982 0.00 0.00 +0.234 C ATOM 45 N UNK A 7 1.837 -3.875 -1.415 0.00 0.00 -0.302 N ATOM 46 H UNK A 7 1.761 -3.909 -2.432 0.00 0.00 +0.150 HD ATOM 47 C UNK A 7 0.479 -3.478 -0.963 0.00 0.00 +0.169 C ATOM 48 C UNK A 7 0.444 -1.980 -0.621 0.00 0.00 +0.100 C ATOM 49 S UNK A 7 0.373 -0.800 -2.017 0.00 0.00 -0.158 S ATOM 50 C UNK A 7 0.026 0.717 -1.066 0.00 0.00 +0.078 C ATOM 51 C UNK A 7 1.301 1.429 -0.649 0.00 0.00 +0.107 C ATOM 52 C UNK A 7 -0.485 -3.914 -2.094 0.00 0.00 +0.235 C ATOM 53 O UNK A 7 -0.117 -3.830 -3.274 0.00 0.00 -0.274 OA ATOM 54 N ARG A 8 -1.732 -4.405 -1.892 0.00 0.00 -0.302 N ATOM 55 H ARG A 8 -2.184 -4.576 -2.785 0.00 0.00 +0.150 HD ATOM 56 CA ARG A 8 -2.403 -5.004 -0.731 0.00 0.00 +0.159 C ATOM 57 C ARG A 8 -2.857 -3.959 0.311 0.00 0.00 +0.234 C ATOM 58 O ARG A 8 -2.369 -2.830 0.363 0.00 0.00 -0.274 OA ATOM 59 N GLN A 9 -3.807 -4.275 1.240 0.00 0.00 -0.302 N ATOM 60 H GLN A 9 -4.102 -3.450 1.760 0.00 0.00 +0.150 HD ATOM 61 CA GLN A 9 -4.752 -5.397 1.226 0.00 0.00 +0.159 C ATOM 62 C GLN A 9 -5.939 -4.968 0.337 0.00 0.00 +0.234 C ATOM 63 O GLN A 9 -5.914 -5.140 -0.881 0.00 0.00 -0.274 OA ATOM 64 O PRO A 6 1.974 -6.132 -1.552 0.00 0.00 -0.274 OA ATOM 65 CB PRO A 6 2.331 -5.527 1.503 0.00 0.00 +0.033 C ATOM 66 CG PRO A 6 2.936 -4.759 2.667 0.00 0.00 +0.021 C ATOM 67 CD PRO A 6 3.349 -3.445 2.030 0.00 0.00 +0.109 C ATOM 68 O LEU A 5 5.289 -2.128 0.613 0.00 0.00 -0.274 OA ATOM 69 O ARG A 4 7.987 -2.530 -3.082 0.00 0.00 -0.274 OA ATOM 70 O PHE A 3 6.624 1.246 1.078 0.00 0.00 -0.274 OA ATOM 71 O UNK A 2 7.393 3.229 -2.816 0.00 0.00 -0.274 OA ATOM 72 O UNK A 12 2.514 7.067 1.556 0.00 0.00 -0.275 OA ATOM 73 C UNK A 12 1.207 1.994 0.754 0.00 0.00 +0.219 C ATOM 74 O UNK A 12 1.716 1.379 1.693 0.00 0.00 -0.275 OA ATOM 75 C UNK A 12 0.042 5.997 1.174 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 -6.940 -4.286 0.966 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -6.863 -4.099 1.967 0.00 0.00 +0.150 HD ENDROOT BRANCH 28 78 ATOM 78 N UNK A 2 8.500 4.966 -0.077 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 8.573 5.150 0.921 0.00 0.00 +0.150 HD ATOM 80 C UNK A 1 9.230 5.846 -0.844 0.00 0.00 +0.231 C ATOM 81 O UNK A 1 9.094 5.963 -2.056 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 C UNK A 1 10.224 6.708 -0.034 0.00 0.00 +0.139 C BRANCH 82 83 ATOM 83 N UNK A 1 10.336 6.200 1.356 0.00 0.00 -0.320 NA ATOM 84 H UNK A 1 11.045 6.735 1.860 0.00 0.00 +0.119 HD ATOM 85 H UNK A 1 10.739 5.258 1.301 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 C UNK A 1 9.747 8.166 -0.057 0.00 0.00 +0.049 C BRANCH 86 87 ATOM 87 C UNK A 1 10.820 9.141 0.421 0.00 0.00 +0.117 C BRANCH 87 88 ATOM 88 N UNK A 1 10.360 10.508 0.258 0.00 0.00 -0.356 N ATOM 89 H UNK A 1 9.396 10.646 0.547 0.00 0.00 +0.162 HD BRANCH 88 90 ATOM 90 C UNK A 1 11.119 11.587 0.547 0.00 0.00 +0.188 C ATOM 91 N UNK A 1 12.383 11.651 0.731 0.00 0.00 -0.269 NA ATOM 92 H UNK A 1 12.789 10.722 0.621 0.00 0.00 +0.190 HD BRANCH 90 93 ATOM 93 N UNK A 1 10.380 12.710 0.617 0.00 0.00 -0.370 N ATOM 94 H UNK A 1 11.005 13.504 0.724 0.00 0.00 +0.159 HD ATOM 95 H UNK A 1 9.813 12.839 -0.213 0.00 0.00 +0.159 HD ENDBRANCH 90 93 ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 28 78 BRANCH 11 96 ATOM 96 C UNK A 12 -7.324 2.778 -2.232 0.00 0.00 +0.235 C ATOM 97 N ARG A 13 -7.890 3.813 -1.515 0.00 0.00 -0.301 N ATOM 98 H ARG A 13 -7.479 3.984 -0.599 0.00 0.00 +0.150 HD ATOM 99 O UNK A 12 -7.347 2.717 -3.458 0.00 0.00 -0.274 OA BRANCH 97 100 ATOM 100 CA ARG A 13 -8.437 4.994 -2.190 0.00 0.00 +0.182 C BRANCH 100 101 ATOM 101 C ARG A 13 -7.394 6.118 -2.194 0.00 0.00 +0.325 C ATOM 102 O ARG A 13 -6.214 6.009 -1.891 0.00 0.00 -0.249 OA BRANCH 101 103 ATOM 103 OXT ARG A 13 -7.882 7.303 -2.611 0.00 0.00 -0.479 OA ATOM 104 HXT ARG A 13 -7.114 7.914 -2.568 0.00 0.00 +0.295 HD ENDBRANCH 101 103 ENDBRANCH 100 101 BRANCH 100 105 ATOM 105 CB ARG A 13 -9.769 5.406 -1.548 0.00 0.00 +0.035 C BRANCH 105 106 ATOM 106 CG ARG A 13 -9.670 5.792 -0.067 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 CD ARG A 13 -11.036 6.205 0.482 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 NE ARG A 13 -10.944 6.536 1.893 0.00 0.00 -0.356 N ATOM 109 HE ARG A 13 -10.678 5.740 2.466 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 CZ ARG A 13 -10.336 7.639 2.373 0.00 0.00 +0.188 C ATOM 111 NH1 ARG A 13 -9.595 7.566 3.417 0.00 0.00 -0.269 NA ATOM 112 HH1 ARG A 13 -9.208 8.487 3.630 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 NH2 ARG A 13 -10.588 8.780 1.705 0.00 0.00 -0.370 N ATOM 114 HH21 ARG A 13 -10.382 9.624 2.225 0.00 0.00 +0.159 HD ATOM 115 HH22 ARG A 13 -11.535 8.806 1.349 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 100 105 ENDBRANCH 97 100 ENDBRANCH 11 96 BRANCH 32 116 ATOM 116 CB PHE A 3 9.336 2.139 1.152 0.00 0.00 +0.067 C BRANCH 116 117 ATOM 117 CG PHE A 3 10.785 2.592 1.065 0.00 0.00 -0.045 A ATOM 118 CD2 PHE A 3 11.435 2.886 -0.141 0.00 0.00 +0.004 A ATOM 119 CE2 PHE A 3 12.761 3.330 -0.154 0.00 0.00 +0.000 A ATOM 120 CZ PHE A 3 13.455 3.499 1.040 0.00 0.00 +0.000 A ATOM 121 CE1 PHE A 3 12.824 3.224 2.249 0.00 0.00 +0.000 A ATOM 122 CD1 PHE A 3 11.499 2.779 2.263 0.00 0.00 +0.004 A ENDBRANCH 116 117 ENDBRANCH 32 116 BRANCH 6 123 ATOM 123 CB ARG A 11 -9.743 0.277 -1.235 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 CG ARG A 11 -11.026 -0.170 -0.525 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 CD ARG A 11 -12.132 0.876 -0.677 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 NE ARG A 11 -13.338 0.425 -0.010 0.00 0.00 -0.356 N ATOM 127 HE ARG A 11 -13.565 -0.542 -0.220 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 CZ ARG A 11 -14.467 1.169 0.055 0.00 0.00 +0.188 C ATOM 129 NH1 ARG A 11 -14.606 2.425 -0.146 0.00 0.00 -0.269 NA ATOM 130 HH1 ARG A 11 -13.705 2.838 -0.379 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 NH2 ARG A 11 -15.533 0.423 0.394 0.00 0.00 -0.370 N ATOM 132 HH21 ARG A 11 -15.367 -0.111 1.240 0.00 0.00 +0.159 HD ATOM 133 HH22 ARG A 11 -16.330 1.039 0.538 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 6 123 BRANCH 1 134 ATOM 134 CB LEU A 10 -9.313 -3.744 0.638 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 CD1 LEU A 10 -11.183 -5.421 0.673 0.00 0.00 +0.007 C ATOM 136 CG LEU A 10 -9.793 -5.113 0.109 0.00 0.00 -0.015 C ATOM 137 CD2 LEU A 10 -9.828 -5.161 -1.419 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 BRANCH 36 138 ATOM 138 CB ARG A 4 8.561 -2.353 0.158 0.00 0.00 +0.033 C BRANCH 138 139 ATOM 139 CG ARG A 4 9.816 -3.092 -0.318 0.00 0.00 +0.023 C BRANCH 139 140 ATOM 140 CD ARG A 4 10.449 -3.898 0.820 0.00 0.00 +0.115 C BRANCH 140 141 ATOM 141 NE ARG A 4 11.671 -4.527 0.349 0.00 0.00 -0.356 N ATOM 142 HE ARG A 4 11.576 -4.937 -0.573 0.00 0.00 +0.162 HD BRANCH 141 143 ATOM 143 CZ ARG A 4 12.541 -5.183 1.149 0.00 0.00 +0.188 C ATOM 144 NH1 ARG A 4 13.325 -6.111 0.744 0.00 0.00 -0.269 NA ATOM 145 HH1 ARG A 4 13.179 -6.276 -0.252 0.00 0.00 +0.190 HD BRANCH 143 146 ATOM 146 NH2 ARG A 4 12.600 -4.782 2.433 0.00 0.00 -0.370 N ATOM 147 HH21 ARG A 4 13.371 -5.261 2.888 0.00 0.00 +0.159 HD ATOM 148 HH22 ARG A 4 12.736 -3.781 2.503 0.00 0.00 +0.159 HD ENDBRANCH 143 146 ENDBRANCH 141 143 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 36 138 BRANCH 40 149 ATOM 149 CB LEU A 5 6.290 -4.886 -1.065 0.00 0.00 +0.034 C BRANCH 149 150 ATOM 150 CG LEU A 5 6.037 -6.036 -2.066 0.00 0.00 -0.015 C ATOM 151 CD2 LEU A 5 6.343 -5.642 -3.510 0.00 0.00 +0.007 C ATOM 152 CD1 LEU A 5 6.883 -7.252 -1.676 0.00 0.00 +0.007 C ENDBRANCH 149 150 ENDBRANCH 40 149 BRANCH 61 153 ATOM 153 CB GLN A 9 -5.046 -5.829 2.669 0.00 0.00 +0.041 C BRANCH 153 154 ATOM 154 CG GLN A 9 -6.045 -6.980 2.800 0.00 0.00 +0.098 C BRANCH 154 155 ATOM 155 CD GLN A 9 -7.452 -6.514 3.108 0.00 0.00 +0.211 C ATOM 156 OE1 GLN A 9 -7.740 -5.368 3.434 0.00 0.00 -0.276 OA ATOM 157 NE2 GLN A 9 -8.402 -7.484 3.028 0.00 0.00 -0.329 N ATOM 158 HE21 GLN A 9 -9.341 -7.245 3.321 0.00 0.00 +0.145 HD ATOM 159 HE22 GLN A 9 -8.170 -8.464 2.938 0.00 0.00 +0.145 HD ENDBRANCH 154 155 ENDBRANCH 153 154 ENDBRANCH 61 153 BRANCH 56 160 ATOM 160 CB ARG A 8 -1.633 -6.181 -0.111 0.00 0.00 +0.033 C BRANCH 160 161 ATOM 161 CG ARG A 8 -1.403 -7.378 -1.050 0.00 0.00 +0.023 C BRANCH 161 162 ATOM 162 CD ARG A 8 -2.652 -7.928 -1.744 0.00 0.00 +0.115 C BRANCH 162 163 ATOM 163 NE ARG A 8 -3.689 -8.210 -0.761 0.00 0.00 -0.356 N ATOM 164 HE ARG A 8 -3.385 -8.896 -0.071 0.00 0.00 +0.162 HD BRANCH 163 165 ATOM 165 CZ ARG A 8 -4.974 -8.475 -1.085 0.00 0.00 +0.188 C ATOM 166 NH1 ARG A 8 -5.621 -9.367 -0.427 0.00 0.00 -0.269 NA ATOM 167 HH1 ARG A 8 -6.553 -9.465 -0.839 0.00 0.00 +0.190 HD BRANCH 165 168 ATOM 168 NH2 ARG A 8 -5.504 -7.753 -2.088 0.00 0.00 -0.370 N ATOM 169 HH21 ARG A 8 -5.253 -6.763 -2.034 0.00 0.00 +0.159 HD ATOM 170 HH22 ARG A 8 -6.512 -7.796 -2.159 0.00 0.00 +0.159 HD ENDBRANCH 165 168 ENDBRANCH 163 165 ENDBRANCH 162 163 ENDBRANCH 161 162 ENDBRANCH 160 161 ENDBRANCH 56 160 TORSDOF 45