REMARK Name = BDB048970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 -8.383 -2.878 0.450 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 -8.311 -2.179 1.823 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 -8.270 -2.850 2.862 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 -8.352 -0.825 1.923 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 -8.270 -0.497 2.885 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 -8.179 0.215 0.904 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 -7.473 1.414 1.581 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 -7.284 1.463 2.797 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 -7.085 2.424 0.734 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 -7.341 2.396 -0.248 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 -6.639 3.722 1.232 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 -5.231 4.090 0.744 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 -5.045 4.030 -1.084 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 -4.546 5.761 -1.423 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 -3.110 6.075 -1.022 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 -2.104 5.406 -1.944 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 -2.143 5.639 -3.154 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 -1.135 4.586 -1.396 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -1.169 4.054 -0.059 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -0.537 2.765 0.060 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 0.776 2.640 -0.520 0.00 0.00 +0.221 C ATOM 22 N UNK A 12 1.049 3.604 -1.557 0.00 0.00 -0.269 N ATOM 23 C UNK A 12 2.289 3.732 -2.178 0.00 0.00 +0.219 C ATOM 24 C UNK A 12 3.454 2.969 -1.565 0.00 0.00 +0.107 C ATOM 25 C UNK A 2 4.692 3.054 -2.458 0.00 0.00 +0.078 C ATOM 26 S UNK A 2 5.956 1.842 -1.924 0.00 0.00 -0.158 S ATOM 27 C UNK A 2 7.351 2.953 -1.479 0.00 0.00 +0.100 C ATOM 28 C UNK A 2 7.189 3.631 -0.118 0.00 0.00 +0.169 C ATOM 29 C UNK A 2 7.805 2.953 1.136 0.00 0.00 +0.235 C ATOM 30 N PHE A 3 7.682 1.637 1.434 0.00 0.00 -0.302 N ATOM 31 H PHE A 3 7.925 1.488 2.413 0.00 0.00 +0.150 HD ATOM 32 CA PHE A 3 8.081 0.457 0.646 0.00 0.00 +0.163 C ATOM 33 C PHE A 3 7.426 -0.764 1.324 0.00 0.00 +0.234 C ATOM 34 N ARG A 4 7.142 -1.897 0.618 0.00 0.00 -0.302 N ATOM 35 H ARG A 4 6.613 -2.538 1.204 0.00 0.00 +0.150 HD ATOM 36 CA ARG A 4 7.732 -2.391 -0.624 0.00 0.00 +0.159 C ATOM 37 C ARG A 4 6.801 -3.066 -1.662 0.00 0.00 +0.234 C ATOM 38 N LEU A 5 5.727 -3.848 -1.410 0.00 0.00 -0.302 N ATOM 39 H LEU A 5 5.382 -4.237 -2.281 0.00 0.00 +0.150 HD ATOM 40 CA LEU A 5 4.923 -4.216 -0.240 0.00 0.00 +0.159 C ATOM 41 C LEU A 5 4.210 -2.967 0.326 0.00 0.00 +0.237 C ATOM 42 N PRO A 6 3.264 -2.282 -0.423 0.00 0.00 -0.288 N ATOM 43 CA PRO A 6 2.307 -2.814 -1.396 0.00 0.00 +0.162 C ATOM 44 C PRO A 6 1.756 -4.218 -1.151 0.00 0.00 +0.234 C ATOM 45 N UNK A 7 0.887 -4.464 -0.129 0.00 0.00 -0.302 N ATOM 46 H UNK A 7 0.665 -5.450 -0.076 0.00 0.00 +0.150 HD ATOM 47 C UNK A 7 0.013 -3.572 0.678 0.00 0.00 +0.169 C ATOM 48 C UNK A 7 0.782 -2.481 1.447 0.00 0.00 +0.100 C ATOM 49 S UNK A 7 -0.093 -1.729 2.869 0.00 0.00 -0.158 S ATOM 50 C UNK A 7 -1.091 -0.412 2.070 0.00 0.00 +0.078 C ATOM 51 C UNK A 7 -0.267 0.610 1.283 0.00 0.00 +0.107 C ATOM 52 C UNK A 7 -1.082 -2.992 -0.240 0.00 0.00 +0.235 C ATOM 53 O UNK A 7 -0.911 -1.913 -0.819 0.00 0.00 -0.274 OA ATOM 54 N ARG A 8 -2.220 -3.673 -0.552 0.00 0.00 -0.302 N ATOM 55 H ARG A 8 -2.850 -3.090 -1.097 0.00 0.00 +0.150 HD ATOM 56 CA ARG A 8 -2.828 -4.930 -0.076 0.00 0.00 +0.159 C ATOM 57 C ARG A 8 -3.377 -4.745 1.357 0.00 0.00 +0.234 C ATOM 58 O ARG A 8 -2.696 -4.220 2.244 0.00 0.00 -0.274 OA ATOM 59 N GLN A 9 -4.607 -5.211 1.717 0.00 0.00 -0.302 N ATOM 60 H GLN A 9 -4.854 -4.886 2.648 0.00 0.00 +0.150 HD ATOM 61 CA GLN A 9 -5.714 -5.648 0.861 0.00 0.00 +0.159 C ATOM 62 C GLN A 9 -6.409 -4.374 0.298 0.00 0.00 +0.234 C ATOM 63 O GLN A 9 -5.784 -3.576 -0.402 0.00 0.00 -0.274 OA ATOM 64 O PRO A 6 2.126 -5.180 -1.826 0.00 0.00 -0.274 OA ATOM 65 CB PRO A 6 2.949 -2.521 -2.740 0.00 0.00 +0.033 C ATOM 66 CG PRO A 6 3.653 -1.181 -2.493 0.00 0.00 +0.021 C ATOM 67 CD PRO A 6 3.749 -1.027 -0.967 0.00 0.00 +0.109 C ATOM 68 O LEU A 5 4.559 -2.502 1.416 0.00 0.00 -0.274 OA ATOM 69 O ARG A 4 7.110 -2.992 -2.861 0.00 0.00 -0.274 OA ATOM 70 O PHE A 3 7.131 -0.744 2.523 0.00 0.00 -0.274 OA ATOM 71 O UNK A 2 8.309 3.671 2.017 0.00 0.00 -0.274 OA ATOM 72 O UNK A 12 2.453 4.435 -3.171 0.00 0.00 -0.275 OA ATOM 73 C UNK A 12 -1.072 1.866 0.977 0.00 0.00 +0.219 C ATOM 74 O UNK A 12 -2.140 2.093 1.548 0.00 0.00 -0.275 OA ATOM 75 C UNK A 12 -0.100 4.105 -2.274 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 -7.725 -4.176 0.648 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -8.022 -4.606 1.519 0.00 0.00 +0.150 HD ENDROOT BRANCH 28 78 ATOM 78 N UNK A 2 7.843 4.957 -0.113 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 8.395 5.146 0.726 0.00 0.00 +0.150 HD ATOM 80 C UNK A 1 7.350 6.044 -0.789 0.00 0.00 +0.230 C ATOM 81 O UNK A 1 6.403 5.968 -1.565 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 C UNK A 1 8.113 7.363 -0.519 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N UNK A 1 7.165 8.494 -0.627 0.00 0.00 -0.320 NA ATOM 84 H UNK A 1 6.732 8.440 -1.554 0.00 0.00 +0.119 HD ATOM 85 H UNK A 1 6.387 8.325 0.014 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 C UNK A 1 9.252 7.563 -1.529 0.00 0.00 +0.028 C BRANCH 86 87 ATOM 87 C UNK A 1 10.382 6.526 -1.472 0.00 0.00 +0.002 C BRANCH 87 88 ATOM 88 C UNK A 1 11.139 6.434 -0.143 0.00 0.00 +0.001 C BRANCH 88 89 ATOM 89 C UNK A 1 11.818 7.728 0.323 0.00 0.00 +0.015 C BRANCH 89 90 ATOM 90 C UNK A 1 12.830 8.331 -0.654 0.00 0.00 +0.077 C BRANCH 90 91 ATOM 91 N UNK A 1 13.939 7.433 -0.956 0.00 0.00 -0.330 NA ATOM 92 H UNK A 1 13.595 6.605 -1.441 0.00 0.00 +0.118 HD ATOM 93 H UNK A 1 14.362 7.103 -0.089 0.00 0.00 +0.118 HD ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 28 78 BRANCH 11 94 ATOM 94 C UNK A 12 -7.688 4.773 0.816 0.00 0.00 +0.235 C ATOM 95 N ARG A 13 -7.665 5.955 1.529 0.00 0.00 -0.301 N ATOM 96 H ARG A 13 -6.857 6.168 2.105 0.00 0.00 +0.150 HD ATOM 97 O UNK A 12 -8.476 4.608 -0.117 0.00 0.00 -0.274 OA BRANCH 95 98 ATOM 98 CA ARG A 13 -8.497 7.086 1.095 0.00 0.00 +0.182 C BRANCH 98 99 ATOM 99 C ARG A 13 -7.697 7.764 -0.032 0.00 0.00 +0.325 C ATOM 100 O ARG A 13 -6.939 8.712 0.135 0.00 0.00 -0.249 OA BRANCH 99 101 ATOM 101 OXT ARG A 13 -7.764 7.100 -1.212 0.00 0.00 -0.479 OA ATOM 102 HXT ARG A 13 -8.372 6.324 -1.185 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 BRANCH 98 103 ATOM 103 CB ARG A 13 -8.761 8.033 2.278 0.00 0.00 +0.035 C BRANCH 103 104 ATOM 104 CG ARG A 13 -10.097 8.793 2.245 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 CD ARG A 13 -10.393 9.560 0.955 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 NE ARG A 13 -10.988 8.666 -0.018 0.00 0.00 -0.356 N ATOM 107 HE ARG A 13 -11.785 8.140 0.321 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 CZ ARG A 13 -10.773 8.622 -1.346 0.00 0.00 +0.188 C ATOM 109 NH1 ARG A 13 -11.346 7.774 -2.122 0.00 0.00 -0.269 NA ATOM 110 HH1 ARG A 13 -11.973 7.179 -1.581 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 NH2 ARG A 13 -9.880 9.481 -1.858 0.00 0.00 -0.370 N ATOM 112 HH21 ARG A 13 -10.005 10.442 -1.574 0.00 0.00 +0.159 HD ATOM 113 HH22 ARG A 13 -9.851 9.401 -2.870 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 98 103 ENDBRANCH 95 98 ENDBRANCH 11 94 BRANCH 32 114 ATOM 114 CB PHE A 3 9.612 0.332 0.498 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 CG PHE A 3 10.421 0.436 1.772 0.00 0.00 -0.045 A ATOM 116 CD2 PHE A 3 11.092 1.629 2.083 0.00 0.00 +0.004 A ATOM 117 CE2 PHE A 3 11.838 1.741 3.258 0.00 0.00 +0.000 A ATOM 118 CZ PHE A 3 11.924 0.664 4.134 0.00 0.00 +0.000 A ATOM 119 CE1 PHE A 3 11.262 -0.525 3.838 0.00 0.00 +0.000 A ATOM 120 CD1 PHE A 3 10.514 -0.639 2.664 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 32 114 BRANCH 6 121 ATOM 121 CB ARG A 11 -9.515 0.649 0.278 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 CG ARG A 11 -10.530 1.168 1.308 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 CD ARG A 11 -11.902 1.468 0.699 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 NE ARG A 11 -12.604 0.256 0.305 0.00 0.00 -0.356 N ATOM 125 HE ARG A 11 -12.206 -0.214 -0.497 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 CZ ARG A 11 -13.163 -0.576 1.214 0.00 0.00 +0.188 C ATOM 127 NH1 ARG A 11 -13.271 -0.332 2.466 0.00 0.00 -0.269 NA ATOM 128 HH1 ARG A 11 -13.706 -1.123 2.940 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 NH2 ARG A 11 -13.617 -1.706 0.637 0.00 0.00 -0.370 N ATOM 130 HH21 ARG A 11 -14.250 -2.243 1.214 0.00 0.00 +0.159 HD ATOM 131 HH22 ARG A 11 -14.034 -1.535 -0.270 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 132 ATOM 132 CB LEU A 10 -9.850 -3.102 0.057 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 CD1 LEU A 10 -9.511 -2.764 -2.455 0.00 0.00 +0.007 C ATOM 134 CG LEU A 10 -10.047 -3.686 -1.358 0.00 0.00 -0.015 C ATOM 135 CD2 LEU A 10 -11.534 -3.955 -1.602 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 BRANCH 36 136 ATOM 136 CB ARG A 4 8.919 -3.318 -0.287 0.00 0.00 +0.033 C BRANCH 136 137 ATOM 137 CG ARG A 4 9.892 -3.513 -1.459 0.00 0.00 +0.023 C BRANCH 137 138 ATOM 138 CD ARG A 4 11.135 -4.308 -1.055 0.00 0.00 +0.115 C BRANCH 138 139 ATOM 139 NE ARG A 4 12.067 -3.465 -0.315 0.00 0.00 -0.356 N ATOM 140 HE ARG A 4 11.640 -2.923 0.425 0.00 0.00 +0.162 HD BRANCH 139 141 ATOM 141 CZ ARG A 4 13.270 -3.957 0.060 0.00 0.00 +0.188 C ATOM 142 NH1 ARG A 4 13.720 -5.117 -0.244 0.00 0.00 -0.269 NA ATOM 143 HH1 ARG A 4 14.638 -5.253 0.179 0.00 0.00 +0.190 HD BRANCH 141 144 ATOM 144 NH2 ARG A 4 13.959 -3.065 0.799 0.00 0.00 -0.370 N ATOM 145 HH21 ARG A 4 13.795 -2.107 0.513 0.00 0.00 +0.159 HD ATOM 146 HH22 ARG A 4 14.953 -3.251 0.860 0.00 0.00 +0.159 HD ENDBRANCH 141 144 ENDBRANCH 139 141 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 36 136 BRANCH 40 147 ATOM 147 CB LEU A 5 5.678 -5.030 0.828 0.00 0.00 +0.034 C BRANCH 147 148 ATOM 148 CG LEU A 5 5.854 -6.540 0.546 0.00 0.00 -0.015 C ATOM 149 CD2 LEU A 5 4.528 -7.299 0.627 0.00 0.00 +0.007 C ATOM 150 CD1 LEU A 5 6.560 -6.840 -0.774 0.00 0.00 +0.007 C ENDBRANCH 147 148 ENDBRANCH 40 147 BRANCH 61 151 ATOM 151 CB GLN A 9 -6.637 -6.613 1.618 0.00 0.00 +0.041 C BRANCH 151 152 ATOM 152 CG GLN A 9 -5.919 -7.883 2.074 0.00 0.00 +0.098 C BRANCH 152 153 ATOM 153 CD GLN A 9 -6.883 -8.937 2.571 0.00 0.00 +0.211 C ATOM 154 OE1 GLN A 9 -8.105 -8.841 2.523 0.00 0.00 -0.276 OA ATOM 155 NE2 GLN A 9 -6.284 -10.061 3.056 0.00 0.00 -0.329 N ATOM 156 HE21 GLN A 9 -5.345 -10.011 3.436 0.00 0.00 +0.145 HD ATOM 157 HE22 GLN A 9 -6.909 -10.728 3.494 0.00 0.00 +0.145 HD ENDBRANCH 152 153 ENDBRANCH 151 152 ENDBRANCH 61 151 BRANCH 56 158 ATOM 158 CB ARG A 8 -1.888 -6.138 -0.195 0.00 0.00 +0.033 C BRANCH 158 159 ATOM 159 CG ARG A 8 -2.577 -7.490 -0.407 0.00 0.00 +0.023 C BRANCH 159 160 ATOM 160 CD ARG A 8 -3.215 -7.625 -1.790 0.00 0.00 +0.115 C BRANCH 160 161 ATOM 161 NE ARG A 8 -3.643 -8.997 -2.080 0.00 0.00 -0.356 N ATOM 162 HE ARG A 8 -4.009 -8.965 -3.034 0.00 0.00 +0.162 HD BRANCH 161 163 ATOM 163 CZ ARG A 8 -4.632 -9.555 -1.347 0.00 0.00 +0.188 C ATOM 164 NH1 ARG A 8 -5.853 -9.511 -1.729 0.00 0.00 -0.269 NA ATOM 165 HH1 ARG A 8 -6.444 -9.996 -1.051 0.00 0.00 +0.190 HD BRANCH 163 166 ATOM 166 NH2 ARG A 8 -4.193 -10.196 -0.249 0.00 0.00 -0.370 N ATOM 167 HH21 ARG A 8 -3.249 -10.543 -0.379 0.00 0.00 +0.159 HD ATOM 168 HH22 ARG A 8 -4.813 -10.921 0.093 0.00 0.00 +0.159 HD ENDBRANCH 163 166 ENDBRANCH 161 163 ENDBRANCH 160 161 ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 56 158 TORSDOF 46