REMARK Name = BDB048984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 5 -6.384 -2.491 -0.942 0.00 0.00 +0.159 C ATOM 2 C UNK A 5 -5.295 -1.491 -0.461 0.00 0.00 +0.237 C ATOM 3 O UNK A 5 -5.144 -0.414 -1.051 0.00 0.00 -0.274 OA ATOM 4 N PRO A 6 -4.493 -1.759 0.643 0.00 0.00 -0.288 N ATOM 5 CA PRO A 6 -4.400 -2.966 1.462 0.00 0.00 +0.162 C ATOM 6 CB PRO A 6 -5.386 -2.688 2.582 0.00 0.00 +0.033 C ATOM 7 CG PRO A 6 -5.119 -1.203 2.870 0.00 0.00 +0.021 C ATOM 8 C PRO A 6 -4.356 -4.387 0.895 0.00 0.00 +0.234 C ATOM 9 O PRO A 6 -5.166 -5.249 1.237 0.00 0.00 -0.274 OA ATOM 10 N UNK A 7 -3.333 -4.756 0.066 0.00 0.00 -0.302 N ATOM 11 H UNK A 7 -3.455 -5.696 -0.294 0.00 0.00 +0.150 HD ATOM 12 C UNK A 7 -2.394 -3.896 -0.680 0.00 0.00 +0.169 C ATOM 13 C UNK A 7 -2.154 -4.547 -2.056 0.00 0.00 +0.235 C ATOM 14 N ARG A 8 -1.939 -5.900 -2.154 0.00 0.00 -0.302 N ATOM 15 H ARG A 8 -1.789 -6.114 -3.143 0.00 0.00 +0.150 HD ATOM 16 CA ARG A 8 -1.009 -6.659 -1.305 0.00 0.00 +0.159 C ATOM 17 C ARG A 8 0.379 -6.596 -1.980 0.00 0.00 +0.234 C ATOM 18 N GLN A 9 1.514 -6.760 -1.246 0.00 0.00 -0.302 N ATOM 19 H GLN A 9 2.349 -6.761 -1.826 0.00 0.00 +0.150 HD ATOM 20 CA GLN A 9 1.720 -6.645 0.205 0.00 0.00 +0.159 C ATOM 21 C GLN A 9 2.346 -5.277 0.594 0.00 0.00 +0.234 C ATOM 22 N LEU A 10 2.860 -4.559 -0.451 0.00 0.00 -0.302 N ATOM 23 H LEU A 10 2.541 -4.753 -1.398 0.00 0.00 +0.150 HD ATOM 24 CA LEU A 10 3.782 -3.413 -0.331 0.00 0.00 +0.159 C ATOM 25 C LEU A 10 3.632 -2.648 -1.670 0.00 0.00 +0.234 C ATOM 26 N ARG A 11 4.213 -1.449 -1.918 0.00 0.00 -0.302 N ATOM 27 H ARG A 11 3.913 -1.059 -2.809 0.00 0.00 +0.150 HD ATOM 28 CA ARG A 11 5.020 -0.515 -1.111 0.00 0.00 +0.159 C ATOM 29 C ARG A 11 4.603 0.927 -1.524 0.00 0.00 +0.234 C ATOM 30 N UNK A 12 5.036 2.052 -0.893 0.00 0.00 -0.302 N ATOM 31 H UNK A 12 4.753 2.875 -1.416 0.00 0.00 +0.150 HD ATOM 32 C UNK A 12 5.979 2.337 0.211 0.00 0.00 +0.169 C ATOM 33 C UNK A 12 5.728 1.454 1.441 0.00 0.00 +0.100 C ATOM 34 S UNK A 12 6.299 2.091 3.066 0.00 0.00 -0.158 S ATOM 35 C UNK A 12 5.353 3.653 3.242 0.00 0.00 +0.078 C ATOM 36 C UNK A 12 3.839 3.499 3.107 0.00 0.00 +0.107 C ATOM 37 C UNK A 12 3.298 4.181 1.856 0.00 0.00 +0.219 C ATOM 38 N UNK A 12 2.099 3.740 1.339 0.00 0.00 -0.269 N ATOM 39 C UNK A 12 1.575 2.410 1.524 0.00 0.00 +0.221 C ATOM 40 N UNK A 12 0.827 1.971 0.378 0.00 0.00 -0.269 N ATOM 41 C UNK A 12 1.027 0.686 -0.099 0.00 0.00 +0.219 C ATOM 42 C UNK A 12 0.040 0.176 -1.138 0.00 0.00 +0.107 C ATOM 43 C UNK A 7 -0.098 -1.342 -1.113 0.00 0.00 +0.078 C ATOM 44 S UNK A 7 -0.813 -1.902 0.479 0.00 0.00 -0.158 S ATOM 45 O UNK A 12 1.976 -0.005 0.284 0.00 0.00 -0.275 OA ATOM 46 C UNK A 12 -0.234 2.845 -0.056 0.00 0.00 +0.221 C ATOM 47 N UNK A 12 0.012 4.221 0.299 0.00 0.00 -0.269 N ATOM 48 C UNK A 12 -0.912 5.229 0.075 0.00 0.00 +0.219 C ATOM 49 O UNK A 12 -0.578 6.408 -0.046 0.00 0.00 -0.275 OA ATOM 50 C UNK A 12 -2.389 4.869 0.074 0.00 0.00 +0.107 C ATOM 51 C UNK A 12 -2.849 4.635 1.509 0.00 0.00 +0.078 C ATOM 52 S UNK A 2 -4.639 4.870 1.780 0.00 0.00 -0.158 S ATOM 53 C UNK A 2 -5.346 3.571 0.684 0.00 0.00 +0.100 C ATOM 54 C UNK A 2 -6.262 4.189 -0.386 0.00 0.00 +0.169 C ATOM 55 C UNK A 2 -6.852 3.039 -1.226 0.00 0.00 +0.235 C ATOM 56 O UNK A 2 -6.236 2.629 -2.215 0.00 0.00 -0.274 OA ATOM 57 N PHE A 3 -7.975 2.364 -0.849 0.00 0.00 -0.302 N ATOM 58 H PHE A 3 -8.210 1.608 -1.494 0.00 0.00 +0.150 HD ATOM 59 CA PHE A 3 -8.786 2.432 0.372 0.00 0.00 +0.163 C ATOM 60 C PHE A 3 -8.576 1.121 1.162 0.00 0.00 +0.234 C ATOM 61 O PHE A 3 -7.591 0.939 1.881 0.00 0.00 -0.274 OA ATOM 62 N ARG A 4 -9.461 0.089 0.901 0.00 0.00 -0.302 N ATOM 63 H ARG A 4 -9.957 -0.102 1.764 0.00 0.00 +0.150 HD ATOM 64 CA ARG A 4 -8.858 -1.162 0.407 0.00 0.00 +0.159 C ATOM 65 C ARG A 4 -8.420 -0.940 -1.052 0.00 0.00 +0.234 C ATOM 66 O ARG A 4 -8.979 -0.109 -1.776 0.00 0.00 -0.274 OA ATOM 67 C UNK A 12 1.410 4.583 0.385 0.00 0.00 +0.221 C ATOM 68 O UNK A 12 3.877 5.158 1.378 0.00 0.00 -0.275 OA ATOM 69 O ARG A 11 3.840 1.099 -2.484 0.00 0.00 -0.274 OA ATOM 70 O LEU A 10 2.953 -3.142 -2.582 0.00 0.00 -0.274 OA ATOM 71 O GLN A 9 2.448 -4.926 1.767 0.00 0.00 -0.274 OA ATOM 72 O ARG A 8 0.485 -6.496 -3.204 0.00 0.00 -0.274 OA ATOM 73 O UNK A 7 -2.142 -3.871 -3.084 0.00 0.00 -0.274 OA ATOM 74 C UNK A 7 -1.074 -3.658 0.063 0.00 0.00 +0.100 C ATOM 75 CD PRO A 6 -4.460 -0.645 1.592 0.00 0.00 +0.109 C ATOM 76 N UNK A 5 -7.429 -1.687 -1.599 0.00 0.00 -0.302 N ATOM 77 H UNK A 5 -7.167 -1.305 -2.506 0.00 0.00 +0.150 HD ENDROOT BRANCH 54 78 ATOM 78 N UNK A 2 -7.255 5.093 0.203 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 -7.010 5.467 1.114 0.00 0.00 +0.150 HD ATOM 80 C ARG A 1 -7.992 5.937 -0.612 0.00 0.00 +0.230 C ATOM 81 O ARG A 1 -8.013 5.842 -1.833 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA ARG A 1 -8.750 7.024 0.182 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N ARG A 1 -7.789 8.086 0.547 0.00 0.00 -0.320 NA ATOM 84 H1 ARG A 1 -6.952 7.679 0.964 0.00 0.00 +0.119 HD ATOM 85 H2 ARG A 1 -7.470 8.543 -0.310 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 CB ARG A 1 -9.904 7.641 -0.617 0.00 0.00 +0.029 C BRANCH 86 87 ATOM 87 CG ARG A 1 -11.028 6.629 -0.893 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 CD ARG A 1 -12.220 7.264 -1.610 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 NE ARG A 1 -12.930 8.154 -0.702 0.00 0.00 -0.356 N ATOM 90 HE ARG A 1 -13.230 7.671 0.142 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 CZ ARG A 1 -13.940 8.955 -1.099 0.00 0.00 +0.188 C ATOM 92 NH1 ARG A 1 -14.999 9.057 -0.382 0.00 0.00 -0.269 NA ATOM 93 HH1 ARG A 1 -15.656 9.691 -0.839 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 NH2 ARG A 1 -13.737 9.633 -2.244 0.00 0.00 -0.370 N ATOM 95 HH21 ARG A 1 -12.762 9.875 -2.373 0.00 0.00 +0.159 HD ATOM 96 HH22 ARG A 1 -14.331 10.440 -2.369 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 54 78 BRANCH 32 97 ATOM 97 C UNK A 12 7.455 2.363 -0.276 0.00 0.00 +0.235 C ATOM 98 N ARG A 13 8.382 2.610 0.715 0.00 0.00 -0.302 N ATOM 99 H ARG A 13 8.037 3.004 1.583 0.00 0.00 +0.150 HD ATOM 100 O UNK A 12 7.761 2.178 -1.451 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 CA ARG A 13 9.823 2.757 0.486 0.00 0.00 +0.159 C BRANCH 101 102 ATOM 102 C ARG A 13 10.174 4.103 -0.195 0.00 0.00 +0.234 C ATOM 103 N TRP A 14 11.520 4.311 -0.408 0.00 0.00 -0.301 N ATOM 104 H TRP A 14 12.201 3.705 0.064 0.00 0.00 +0.150 HD ATOM 105 O ARG A 13 9.327 4.957 -0.458 0.00 0.00 -0.274 OA BRANCH 103 106 ATOM 106 CA TRP A 14 12.029 5.551 -1.002 0.00 0.00 +0.186 C BRANCH 106 107 ATOM 107 C TRP A 14 13.329 5.221 -1.729 0.00 0.00 +0.326 C ATOM 108 O TRP A 14 14.262 4.571 -1.282 0.00 0.00 -0.249 OA BRANCH 107 109 ATOM 109 OXT TRP A 14 13.392 5.730 -2.976 0.00 0.00 -0.479 OA ATOM 110 HXT TRP A 14 14.289 5.494 -3.290 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 BRANCH 106 111 ATOM 111 CB TRP A 14 12.288 6.611 0.075 0.00 0.00 +0.071 C BRANCH 111 112 ATOM 112 CG TRP A 14 12.692 7.943 -0.477 0.00 0.00 -0.020 A ATOM 113 CD2 TRP A 14 14.027 8.425 -0.683 0.00 0.00 +0.003 A ATOM 114 CE2 TRP A 14 13.928 9.702 -1.237 0.00 0.00 +0.047 A ATOM 115 CZ2 TRP A 14 15.048 10.467 -1.583 0.00 0.00 +0.026 A ATOM 116 CH2 TRP A 14 16.310 9.911 -1.355 0.00 0.00 +0.002 A ATOM 117 CZ3 TRP A 14 16.443 8.641 -0.800 0.00 0.00 +0.001 A ATOM 118 NE1 TRP A 14 12.588 9.991 -1.351 0.00 0.00 -0.360 N ATOM 119 HE1 TRP A 14 12.218 10.852 -1.727 0.00 0.00 +0.165 HD ATOM 120 CE3 TRP A 14 15.313 7.889 -0.459 0.00 0.00 +0.010 A ATOM 121 CD1 TRP A 14 11.836 8.943 -0.897 0.00 0.00 +0.087 A ENDBRANCH 111 112 ENDBRANCH 106 111 ENDBRANCH 103 106 ENDBRANCH 101 102 BRANCH 101 122 ATOM 122 CB ARG A 13 10.464 1.542 -0.200 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 CG ARG A 13 10.354 0.233 0.594 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 CD ARG A 13 10.922 0.269 2.016 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 NE ARG A 13 12.285 0.789 2.041 0.00 0.00 -0.356 N ATOM 126 HE ARG A 13 12.761 0.610 1.157 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 CZ ARG A 13 12.563 2.042 2.461 0.00 0.00 +0.188 C ATOM 128 NH1 ARG A 13 13.123 2.897 1.683 0.00 0.00 -0.269 NA ATOM 129 HH1 ARG A 13 13.274 3.766 2.205 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 NH2 ARG A 13 12.212 2.293 3.734 0.00 0.00 -0.370 N ATOM 131 HH21 ARG A 13 12.702 3.062 4.173 0.00 0.00 +0.159 HD ATOM 132 HH22 ARG A 13 12.253 1.458 4.311 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 101 122 ENDBRANCH 98 101 ENDBRANCH 32 97 BRANCH 64 133 ATOM 133 CB ARG A 4 -9.827 -2.348 0.533 0.00 0.00 +0.033 C BRANCH 133 134 ATOM 134 CG ARG A 4 -11.093 -2.253 -0.339 0.00 0.00 +0.023 C BRANCH 134 135 ATOM 135 CD ARG A 4 -11.013 -3.101 -1.614 0.00 0.00 +0.115 C BRANCH 135 136 ATOM 136 NE ARG A 4 -11.113 -4.517 -1.272 0.00 0.00 -0.356 N ATOM 137 HE ARG A 4 -11.961 -4.717 -0.749 0.00 0.00 +0.162 HD BRANCH 136 138 ATOM 138 CZ ARG A 4 -10.904 -5.461 -2.219 0.00 0.00 +0.188 C ATOM 139 NH1 ARG A 4 -10.391 -5.243 -3.373 0.00 0.00 -0.269 NA ATOM 140 HH1 ARG A 4 -10.363 -6.108 -3.912 0.00 0.00 +0.190 HD BRANCH 138 141 ATOM 141 NH2 ARG A 4 -11.287 -6.680 -1.791 0.00 0.00 -0.370 N ATOM 142 HH21 ARG A 4 -11.060 -6.832 -0.815 0.00 0.00 +0.159 HD ATOM 143 HH22 ARG A 4 -10.947 -7.445 -2.359 0.00 0.00 +0.159 HD ENDBRANCH 138 141 ENDBRANCH 136 138 ENDBRANCH 135 136 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 64 133 BRANCH 1 144 ATOM 144 C UNK A 5 -5.845 -3.473 -1.989 0.00 0.00 +0.031 C BRANCH 144 146 ATOM 145 C UNK A 5 -7.263 -5.513 -1.403 0.00 0.00 +0.004 C ATOM 146 C UNK A 5 -6.870 -4.508 -2.472 0.00 0.00 -0.001 C ENDBRANCH 144 146 ENDBRANCH 1 144 BRANCH 16 147 ATOM 147 CB ARG A 8 -1.415 -8.137 -1.225 0.00 0.00 +0.033 C BRANCH 147 148 ATOM 148 CG ARG A 8 -2.446 -8.411 -0.125 0.00 0.00 +0.023 C BRANCH 148 149 ATOM 149 CD ARG A 8 -2.677 -9.912 0.078 0.00 0.00 +0.115 C BRANCH 149 150 ATOM 150 NE ARG A 8 -1.449 -10.547 0.521 0.00 0.00 -0.356 N ATOM 151 HE ARG A 8 -1.060 -11.187 -0.169 0.00 0.00 +0.162 HD BRANCH 150 152 ATOM 152 CZ ARG A 8 -1.184 -10.989 1.765 0.00 0.00 +0.188 C ATOM 153 NH1 ARG A 8 -0.345 -11.954 1.921 0.00 0.00 -0.269 NA ATOM 154 HH1 ARG A 8 -0.294 -12.185 2.918 0.00 0.00 +0.190 HD BRANCH 152 155 ATOM 155 NH2 ARG A 8 -1.790 -10.359 2.786 0.00 0.00 -0.370 N ATOM 156 HH21 ARG A 8 -1.413 -10.556 3.706 0.00 0.00 +0.159 HD ATOM 157 HH22 ARG A 8 -1.896 -9.360 2.645 0.00 0.00 +0.159 HD ENDBRANCH 152 155 ENDBRANCH 150 152 ENDBRANCH 149 150 ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 16 147 BRANCH 20 158 ATOM 158 CB GLN A 9 2.657 -7.762 0.686 0.00 0.00 +0.041 C BRANCH 158 159 ATOM 159 CG GLN A 9 1.986 -9.137 0.670 0.00 0.00 +0.098 C BRANCH 159 160 ATOM 160 CD GLN A 9 2.930 -10.226 1.130 0.00 0.00 +0.211 C ATOM 161 OE1 GLN A 9 4.114 -10.045 1.397 0.00 0.00 -0.276 OA ATOM 162 NE2 GLN A 9 2.372 -11.465 1.212 0.00 0.00 -0.329 N ATOM 163 HE21 GLN A 9 1.358 -11.615 1.245 0.00 0.00 +0.145 HD ATOM 164 HE22 GLN A 9 2.946 -12.214 1.571 0.00 0.00 +0.145 HD ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 20 158 BRANCH 24 165 ATOM 165 CB LEU A 10 5.202 -3.967 -0.121 0.00 0.00 +0.034 C BRANCH 165 166 ATOM 166 CG LEU A 10 5.706 -3.973 1.338 0.00 0.00 -0.015 C ATOM 167 CD2 LEU A 10 5.795 -2.580 1.961 0.00 0.00 +0.007 C ATOM 168 CD1 LEU A 10 7.085 -4.640 1.399 0.00 0.00 +0.007 C ENDBRANCH 165 166 ENDBRANCH 24 165 BRANCH 59 169 ATOM 169 CB PHE A 3 -10.246 2.741 0.021 0.00 0.00 +0.067 C BRANCH 169 170 ATOM 170 CG PHE A 3 -11.171 2.950 1.201 0.00 0.00 -0.045 A ATOM 171 CD2 PHE A 3 -10.855 3.840 2.237 0.00 0.00 +0.004 A ATOM 172 CE2 PHE A 3 -11.746 4.043 3.295 0.00 0.00 +0.000 A ATOM 173 CZ PHE A 3 -12.964 3.367 3.322 0.00 0.00 +0.000 A ATOM 174 CE1 PHE A 3 -13.295 2.489 2.293 0.00 0.00 +0.000 A ATOM 175 CD1 PHE A 3 -12.405 2.282 1.237 0.00 0.00 +0.004 A ENDBRANCH 169 170 ENDBRANCH 59 169 BRANCH 28 176 ATOM 176 CB ARG A 11 6.514 -0.762 -1.363 0.00 0.00 +0.033 C BRANCH 176 177 ATOM 177 CG ARG A 11 6.931 -0.671 -2.840 0.00 0.00 +0.023 C BRANCH 177 178 ATOM 178 CD ARG A 11 8.429 -0.924 -3.023 0.00 0.00 +0.115 C BRANCH 178 179 ATOM 179 NE ARG A 11 8.754 -2.288 -2.645 0.00 0.00 -0.356 N ATOM 180 HE ARG A 11 8.184 -2.973 -3.132 0.00 0.00 +0.162 HD BRANCH 179 181 ATOM 181 CZ ARG A 11 10.011 -2.744 -2.466 0.00 0.00 +0.188 C ATOM 182 NH1 ARG A 11 11.106 -2.082 -2.397 0.00 0.00 -0.269 NA ATOM 183 HH1 ARG A 11 10.913 -1.090 -2.534 0.00 0.00 +0.190 HD BRANCH 181 184 ATOM 184 NH2 ARG A 11 10.034 -4.082 -2.325 0.00 0.00 -0.370 N ATOM 185 HH21 ARG A 11 10.969 -4.371 -2.051 0.00 0.00 +0.159 HD ATOM 186 HH22 ARG A 11 9.355 -4.418 -1.655 0.00 0.00 +0.159 HD ENDBRANCH 181 184 ENDBRANCH 179 181 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 176 177 ENDBRANCH 28 176 TORSDOF 50