REMARK Name = BDB049023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 9 -6.141 -3.603 0.145 0.00 0.00 +0.159 C ATOM 2 C LEU A 9 -7.682 -3.543 0.199 0.00 0.00 +0.234 C ATOM 3 O LEU A 9 -8.316 -4.238 0.998 0.00 0.00 -0.274 OA ATOM 4 N ARG A 10 -8.354 -2.747 -0.679 0.00 0.00 -0.302 N ATOM 5 H ARG A 10 -9.365 -2.852 -0.578 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 10 -7.943 -1.411 -1.105 0.00 0.00 +0.159 C ATOM 7 C ARG A 10 -9.173 -0.482 -1.049 0.00 0.00 +0.234 C ATOM 8 O ARG A 10 -10.319 -0.927 -1.139 0.00 0.00 -0.274 OA ATOM 9 N UNK A 11 -8.995 0.866 -0.974 0.00 0.00 -0.302 N ATOM 10 H UNK A 11 -9.887 1.363 -0.994 0.00 0.00 +0.150 HD ATOM 11 C UNK A 11 -7.961 1.587 -0.213 0.00 0.00 +0.169 C ATOM 12 C UNK A 11 -6.706 1.935 -1.032 0.00 0.00 +0.100 C ATOM 13 S UNK A 11 -7.072 2.928 -2.529 0.00 0.00 -0.158 S ATOM 14 C UNK A 11 -5.386 3.345 -3.110 0.00 0.00 +0.078 C ATOM 15 C UNK A 11 -4.519 3.952 -2.014 0.00 0.00 +0.107 C ATOM 16 C UNK A 11 -3.335 4.729 -2.555 0.00 0.00 +0.219 C ATOM 17 O UNK A 11 -3.184 4.907 -3.763 0.00 0.00 -0.275 OA ATOM 18 N UNK A 11 -2.449 5.226 -1.619 0.00 0.00 -0.269 N ATOM 19 C UNK A 11 -1.301 5.977 -2.057 0.00 0.00 +0.221 C ATOM 20 N UNK A 11 -0.133 5.691 -1.254 0.00 0.00 -0.269 N ATOM 21 C UNK A 11 0.989 6.453 -1.526 0.00 0.00 +0.219 C ATOM 22 C UNK A 11 2.342 5.953 -1.068 0.00 0.00 +0.107 C ATOM 23 C UNK A 1 2.619 6.212 0.406 0.00 0.00 +0.078 C ATOM 24 S UNK A 1 3.426 4.758 1.169 0.00 0.00 -0.158 S ATOM 25 C UNK A 1 5.184 5.283 1.268 0.00 0.00 +0.097 C ATOM 26 C UNK A 1 5.986 5.591 -0.009 0.00 0.00 +0.148 C ATOM 27 C UNK A 1 5.702 4.612 -1.163 0.00 0.00 +0.231 C ATOM 28 N PHE A 2 6.117 3.317 -1.149 0.00 0.00 -0.302 N ATOM 29 H PHE A 2 5.670 2.875 -1.944 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 2 7.490 2.821 -0.973 0.00 0.00 +0.163 C ATOM 31 C PHE A 2 8.069 2.754 0.458 0.00 0.00 +0.234 C ATOM 32 N ARG A 3 8.821 1.667 0.824 0.00 0.00 -0.302 N ATOM 33 H ARG A 3 9.117 1.731 1.798 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 3 8.687 0.285 0.341 0.00 0.00 +0.159 C ATOM 35 C ARG A 3 8.936 -0.670 1.529 0.00 0.00 +0.234 C ATOM 36 N LEU A 4 8.757 -2.014 1.365 0.00 0.00 -0.302 N ATOM 37 H LEU A 4 8.894 -2.486 2.258 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 4 7.764 -2.666 0.508 0.00 0.00 +0.159 C ATOM 39 C LEU A 4 6.653 -3.239 1.421 0.00 0.00 +0.237 C ATOM 40 N PRO A 5 5.537 -3.741 0.718 0.00 0.00 -0.288 N ATOM 41 CA PRO A 5 4.248 -3.098 1.042 0.00 0.00 +0.162 C ATOM 42 C PRO A 5 4.222 -1.552 1.055 0.00 0.00 +0.234 C ATOM 43 N UNK A 6 3.062 -0.899 1.356 0.00 0.00 -0.302 N ATOM 44 H UNK A 6 3.168 0.113 1.298 0.00 0.00 +0.150 HD ATOM 45 C UNK A 6 1.661 -1.355 1.251 0.00 0.00 +0.169 C ATOM 46 C UNK A 6 0.877 -1.035 2.532 0.00 0.00 +0.100 C ATOM 47 S UNK A 6 1.078 0.665 3.192 0.00 0.00 -0.158 S ATOM 48 C UNK A 6 -0.487 1.456 2.667 0.00 0.00 +0.078 C ATOM 49 C UNK A 6 -0.216 2.509 1.602 0.00 0.00 +0.107 C ATOM 50 C UNK A 6 -1.472 3.275 1.216 0.00 0.00 +0.219 C ATOM 51 N UNK A 6 -1.348 4.184 0.177 0.00 0.00 -0.269 N ATOM 52 O UNK A 6 -2.538 3.114 1.812 0.00 0.00 -0.275 OA ATOM 53 C UNK A 6 1.031 -0.741 -0.017 0.00 0.00 +0.235 C ATOM 54 O UNK A 6 1.527 0.257 -0.554 0.00 0.00 -0.274 OA ATOM 55 N ARG A 7 -0.071 -1.259 -0.626 0.00 0.00 -0.302 N ATOM 56 H ARG A 7 -0.368 -0.639 -1.372 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 7 -1.068 -2.294 -0.280 0.00 0.00 +0.159 C ATOM 58 C ARG A 7 -2.104 -1.635 0.667 0.00 0.00 +0.234 C ATOM 59 O ARG A 7 -2.519 -0.496 0.438 0.00 0.00 -0.274 OA ATOM 60 N GLN A 8 -2.514 -2.259 1.810 0.00 0.00 -0.302 N ATOM 61 H GLN A 8 -3.036 -1.585 2.374 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 8 -3.252 -3.536 1.810 0.00 0.00 +0.159 C ATOM 63 C GLN A 8 -4.732 -3.178 2.047 0.00 0.00 +0.234 C ATOM 64 O GLN A 8 -5.090 -2.192 2.685 0.00 0.00 -0.274 OA ATOM 65 O PRO A 5 5.221 -0.877 0.786 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 5 3.780 -3.789 2.322 0.00 0.00 +0.033 C ATOM 67 CG PRO A 5 4.426 -5.175 2.257 0.00 0.00 +0.021 C ATOM 68 CD PRO A 5 5.320 -5.146 1.019 0.00 0.00 +0.109 C ATOM 69 O LEU A 4 6.775 -3.325 2.642 0.00 0.00 -0.274 OA ATOM 70 O ARG A 3 9.384 -0.254 2.600 0.00 0.00 -0.274 OA ATOM 71 O PHE A 2 7.956 3.671 1.269 0.00 0.00 -0.274 OA ATOM 72 O UNK A 1 5.028 4.955 -2.145 0.00 0.00 -0.274 OA ATOM 73 O UNK A 11 0.910 7.511 -2.155 0.00 0.00 -0.275 OA ATOM 74 C UNK A 6 -0.129 4.413 -0.577 0.00 0.00 +0.221 C ATOM 75 C UNK A 11 -2.489 4.983 -0.199 0.00 0.00 +0.221 C ATOM 76 N LEU A 9 -5.640 -4.031 1.462 0.00 0.00 -0.302 N ATOM 77 H LEU A 9 -6.456 -4.070 2.077 0.00 0.00 +0.150 HD ENDROOT BRANCH 11 78 ATOM 78 C UNK A 11 -8.634 2.858 0.359 0.00 0.00 +0.235 C ATOM 79 N ARG A 12 -7.910 3.574 1.290 0.00 0.00 -0.301 N ATOM 80 H ARG A 12 -6.924 3.373 1.411 0.00 0.00 +0.150 HD ATOM 81 O UNK A 11 -9.767 3.194 0.009 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 CA ARG A 12 -8.340 4.925 1.669 0.00 0.00 +0.182 C BRANCH 82 83 ATOM 83 C ARG A 12 -7.491 5.903 0.855 0.00 0.00 +0.325 C ATOM 84 O ARG A 12 -6.327 5.734 0.519 0.00 0.00 -0.249 OA BRANCH 83 85 ATOM 85 OXT ARG A 12 -8.129 7.055 0.569 0.00 0.00 -0.479 OA ATOM 86 HXT ARG A 12 -7.490 7.572 0.035 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 BRANCH 82 87 ATOM 87 CB ARG A 12 -8.133 5.177 3.170 0.00 0.00 +0.035 C BRANCH 87 88 ATOM 88 CG ARG A 12 -9.355 5.795 3.868 0.00 0.00 +0.023 C BRANCH 88 89 ATOM 89 CD ARG A 12 -9.792 7.144 3.291 0.00 0.00 +0.115 C BRANCH 89 90 ATOM 90 NE ARG A 12 -10.816 7.755 4.121 0.00 0.00 -0.356 N ATOM 91 HE ARG A 12 -10.446 8.197 4.954 0.00 0.00 +0.162 HD BRANCH 90 92 ATOM 92 CZ ARG A 12 -12.093 7.328 4.231 0.00 0.00 +0.188 C ATOM 93 NH1 ARG A 12 -12.855 7.603 5.227 0.00 0.00 -0.269 NA ATOM 94 HH1 ARG A 12 -12.347 8.182 5.896 0.00 0.00 +0.190 HD BRANCH 92 95 ATOM 95 NH2 ARG A 12 -12.579 6.582 3.223 0.00 0.00 -0.370 N ATOM 96 HH21 ARG A 12 -13.575 6.437 3.364 0.00 0.00 +0.159 HD ATOM 97 HH22 ARG A 12 -12.410 6.989 2.312 0.00 0.00 +0.159 HD ENDBRANCH 92 95 ENDBRANCH 90 92 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 82 87 ENDBRANCH 79 82 ENDBRANCH 11 78 BRANCH 26 98 ATOM 98 N UNK A 1 5.745 6.986 -0.479 0.00 0.00 -0.319 NA ATOM 99 H UNK A 1 6.597 7.284 -0.964 0.00 0.00 +0.119 HD ATOM 100 H UNK A 1 5.065 6.925 -1.243 0.00 0.00 +0.119 HD ENDBRANCH 26 98 BRANCH 34 101 ATOM 101 CB ARG A 3 9.654 -0.013 -0.815 0.00 0.00 +0.033 C BRANCH 101 102 ATOM 102 CG ARG A 3 11.136 0.096 -0.431 0.00 0.00 +0.023 C BRANCH 102 103 ATOM 103 CD ARG A 3 12.036 -0.150 -1.641 0.00 0.00 +0.115 C BRANCH 103 104 ATOM 104 NE ARG A 3 13.422 -0.187 -1.242 0.00 0.00 -0.356 N ATOM 105 HE ARG A 3 13.628 -0.133 -0.250 0.00 0.00 +0.162 HD BRANCH 104 106 ATOM 106 CZ ARG A 3 14.473 -0.371 -2.061 0.00 0.00 +0.188 C ATOM 107 NH1 ARG A 3 14.479 -0.374 -3.342 0.00 0.00 -0.269 NA ATOM 108 HH1 ARG A 3 13.539 -0.170 -3.681 0.00 0.00 +0.190 HD BRANCH 106 109 ATOM 109 NH2 ARG A 3 15.623 -0.586 -1.397 0.00 0.00 -0.370 N ATOM 110 HH21 ARG A 3 16.350 -0.833 -2.063 0.00 0.00 +0.159 HD ATOM 111 HH22 ARG A 3 15.554 -1.294 -0.679 0.00 0.00 +0.159 HD ENDBRANCH 106 109 ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 34 101 BRANCH 30 112 ATOM 112 CB PHE A 2 8.519 3.370 -1.990 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 CG PHE A 2 8.803 4.853 -1.982 0.00 0.00 -0.045 A ATOM 114 CD2 PHE A 2 8.242 5.689 -2.959 0.00 0.00 +0.004 A ATOM 115 CE2 PHE A 2 8.502 7.060 -2.957 0.00 0.00 +0.000 A ATOM 116 CZ PHE A 2 9.328 7.611 -1.980 0.00 0.00 +0.000 A ATOM 117 CE1 PHE A 2 9.901 6.788 -1.012 0.00 0.00 +0.000 A ATOM 118 CD1 PHE A 2 9.644 5.416 -1.014 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 30 112 BRANCH 38 119 ATOM 119 CB LEU A 4 8.382 -3.752 -0.394 0.00 0.00 +0.034 C BRANCH 119 120 ATOM 120 CG LEU A 4 9.153 -4.878 0.330 0.00 0.00 -0.015 C ATOM 121 CD2 LEU A 4 10.630 -4.526 0.528 0.00 0.00 +0.007 C ATOM 122 CD1 LEU A 4 9.060 -6.175 -0.483 0.00 0.00 +0.007 C ENDBRANCH 119 120 ENDBRANCH 38 119 BRANCH 57 123 ATOM 123 CB ARG A 7 -0.489 -3.667 0.059 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 CG ARG A 7 0.545 -4.152 -0.968 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 CD ARG A 7 0.807 -5.658 -0.918 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 NE ARG A 7 1.228 -6.086 0.412 0.00 0.00 -0.356 N ATOM 127 HE ARG A 7 2.136 -6.536 0.385 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 CZ ARG A 7 0.380 -6.783 1.208 0.00 0.00 +0.188 C ATOM 129 NH1 ARG A 7 -0.877 -6.921 1.008 0.00 0.00 -0.269 NA ATOM 130 HH1 ARG A 7 -1.259 -7.546 1.719 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 NH2 ARG A 7 1.023 -7.338 2.253 0.00 0.00 -0.370 N ATOM 132 HH21 ARG A 7 0.428 -7.726 2.974 0.00 0.00 +0.159 HD ATOM 133 HH22 ARG A 7 1.717 -6.730 2.669 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 57 123 BRANCH 62 134 ATOM 134 CB GLN A 8 -2.711 -4.452 2.915 0.00 0.00 +0.041 C BRANCH 134 135 ATOM 135 CG GLN A 8 -3.326 -5.854 2.922 0.00 0.00 +0.098 C BRANCH 135 136 ATOM 136 CD GLN A 8 -4.595 -5.958 3.741 0.00 0.00 +0.211 C ATOM 137 OE1 GLN A 8 -4.989 -5.097 4.514 0.00 0.00 -0.276 OA ATOM 138 NE2 GLN A 8 -5.272 -7.134 3.590 0.00 0.00 -0.329 N ATOM 139 HE21 GLN A 8 -5.141 -7.718 2.775 0.00 0.00 +0.145 HD ATOM 140 HE22 GLN A 8 -6.175 -7.183 4.047 0.00 0.00 +0.145 HD ENDBRANCH 135 136 ENDBRANCH 134 135 ENDBRANCH 62 134 BRANCH 6 141 ATOM 141 CB ARG A 10 -7.294 -1.382 -2.500 0.00 0.00 +0.033 C BRANCH 141 142 ATOM 142 CG ARG A 10 -7.824 -2.366 -3.553 0.00 0.00 +0.023 C BRANCH 142 143 ATOM 143 CD ARG A 10 -9.323 -2.269 -3.836 0.00 0.00 +0.115 C BRANCH 143 144 ATOM 144 NE ARG A 10 -9.679 -3.026 -5.025 0.00 0.00 -0.356 N ATOM 145 HE ARG A 10 -9.360 -2.611 -5.892 0.00 0.00 +0.162 HD BRANCH 144 146 ATOM 146 CZ ARG A 10 -9.725 -4.378 -5.042 0.00 0.00 +0.188 C ATOM 147 NH1 ARG A 10 -9.472 -5.143 -4.047 0.00 0.00 -0.269 NA ATOM 148 HH1 ARG A 10 -9.571 -6.118 -4.328 0.00 0.00 +0.190 HD BRANCH 146 149 ATOM 149 NH2 ARG A 10 -10.088 -4.835 -6.257 0.00 0.00 -0.370 N ATOM 150 HH21 ARG A 10 -10.793 -4.244 -6.685 0.00 0.00 +0.159 HD ATOM 151 HH22 ARG A 10 -10.395 -5.799 -6.261 0.00 0.00 +0.159 HD ENDBRANCH 146 149 ENDBRANCH 144 146 ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 6 141 BRANCH 1 152 ATOM 152 CB LEU A 9 -5.616 -4.480 -1.002 0.00 0.00 +0.034 C BRANCH 152 154 ATOM 153 CD1 LEU A 9 -6.086 -6.810 -0.046 0.00 0.00 +0.007 C ATOM 154 CG LEU A 9 -6.292 -5.851 -1.216 0.00 0.00 -0.015 C ATOM 155 CD2 LEU A 9 -5.750 -6.490 -2.499 0.00 0.00 +0.007 C ENDBRANCH 152 154 ENDBRANCH 1 152 TORSDOF 38