REMARK Name = BDB048967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 -7.359 -3.285 -0.291 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 -6.946 -1.825 0.002 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 -5.967 -1.573 0.708 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 -7.719 -0.789 -0.453 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 -7.282 0.085 -0.188 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 -8.511 -0.778 -1.685 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 -8.430 0.512 -2.555 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 -9.188 0.697 -3.503 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 -7.391 1.381 -2.340 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 -7.316 1.939 -3.192 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 -7.495 2.345 -1.222 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 -6.134 2.539 -0.555 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 -6.357 2.986 1.212 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 -5.199 4.402 1.331 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 -3.757 3.921 1.285 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 -2.781 5.096 1.346 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 -3.184 6.254 1.327 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 -1.431 4.775 1.388 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -0.516 5.845 1.735 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 0.852 5.571 1.361 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 1.780 6.560 1.617 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 3.144 6.510 0.948 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 4.286 6.382 1.953 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 4.564 4.722 2.653 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 5.050 3.740 1.178 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 6.524 3.782 0.754 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 6.664 2.790 -0.418 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 7.675 1.894 -0.546 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 7.593 1.367 -1.410 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 8.829 1.550 0.291 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 8.386 0.674 1.485 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 8.246 -0.692 1.322 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 7.999 -1.139 2.202 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 9.026 -1.519 0.375 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 8.487 -2.970 0.289 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 7.171 -3.157 0.652 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 6.618 -2.342 0.885 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 6.528 -4.467 0.524 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 6.012 -4.866 -0.886 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 5.285 -4.001 -1.681 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 4.850 -2.645 -1.407 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 3.562 -2.598 -0.555 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 2.429 -3.114 -1.140 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 2.578 -3.838 -1.836 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 1.055 -3.038 -0.599 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 0.686 -1.677 0.031 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 0.371 -1.826 1.834 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 1.206 -0.300 2.395 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 0.338 0.929 2.150 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 1.137 2.119 1.638 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 0.420 3.234 1.270 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 2.363 2.092 1.604 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 0.156 -3.204 -1.836 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 0.223 -2.404 -2.773 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 -0.710 -4.240 -2.006 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 -1.270 -4.100 -2.849 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 -1.055 -5.412 -1.185 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 -1.904 -4.932 0.005 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 -1.412 -4.744 1.113 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 -3.230 -4.624 -0.182 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 -3.653 -4.303 0.679 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 -4.106 -5.146 -1.243 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 -5.377 -4.272 -1.398 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 -5.742 -3.850 -2.499 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 3.582 -2.108 0.574 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 4.674 -2.024 -2.790 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 4.302 -3.184 -3.699 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 4.951 -4.392 -3.044 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 6.137 -6.047 -1.246 0.00 0.00 -0.274 OA ATOM 70 O ARG A 4 9.177 -3.884 -0.163 0.00 0.00 -0.274 OA ATOM 71 O PHE A 3 8.129 1.158 2.585 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 5.880 2.855 -1.379 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 1.502 7.527 2.330 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 1.095 4.347 0.645 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 -0.957 3.434 1.634 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 -6.140 -4.102 -0.259 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -5.666 -4.141 0.632 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 78 ATOM 78 N UNK A 2 6.897 5.071 0.148 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 6.530 5.257 -0.777 0.00 0.00 +0.150 HD ATOM 80 C VAL A 1 7.858 5.915 0.653 0.00 0.00 +0.231 C ATOM 81 O VAL A 1 8.316 5.793 1.788 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA VAL A 1 8.266 7.074 -0.291 0.00 0.00 +0.140 C BRANCH 82 83 ATOM 83 CB VAL A 1 7.125 8.122 -0.383 0.00 0.00 +0.009 C ATOM 84 CG2 VAL A 1 7.286 9.082 -1.564 0.00 0.00 +0.009 C ATOM 85 CG1 VAL A 1 7.057 8.943 0.909 0.00 0.00 +0.009 C ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 N VAL A 1 8.631 6.524 -1.611 0.00 0.00 -0.320 NA ATOM 87 H1 VAL A 1 9.371 5.826 -1.478 0.00 0.00 +0.119 HD ATOM 88 H2 VAL A 1 7.851 6.051 -2.054 0.00 0.00 +0.119 HD ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 26 78 BRANCH 11 89 ATOM 89 C UNK A 12 -7.955 3.709 -1.791 0.00 0.00 +0.235 C ATOM 90 N ARG A 13 -8.364 4.628 -0.852 0.00 0.00 -0.301 N ATOM 91 H ARG A 13 -8.159 4.442 0.133 0.00 0.00 +0.150 HD ATOM 92 O UNK A 12 -7.912 3.950 -2.994 0.00 0.00 -0.274 OA BRANCH 90 93 ATOM 93 CA ARG A 13 -8.642 6.026 -1.201 0.00 0.00 +0.182 C BRANCH 93 94 ATOM 94 C ARG A 13 -8.325 6.908 0.011 0.00 0.00 +0.325 C ATOM 95 O ARG A 13 -7.907 6.503 1.090 0.00 0.00 -0.249 OA BRANCH 94 96 ATOM 96 OXT ARG A 13 -8.488 8.226 -0.227 0.00 0.00 -0.479 OA ATOM 97 HXT ARG A 13 -8.264 8.661 0.626 0.00 0.00 +0.295 HD ENDBRANCH 94 96 ENDBRANCH 93 94 BRANCH 93 98 ATOM 98 CB ARG A 13 -10.056 6.220 -1.756 0.00 0.00 +0.035 C BRANCH 98 99 ATOM 99 CG ARG A 13 -11.197 5.510 -1.009 0.00 0.00 +0.023 C BRANCH 99 100 ATOM 100 CD ARG A 13 -11.304 5.781 0.486 0.00 0.00 +0.115 C BRANCH 100 101 ATOM 101 NE ARG A 13 -11.376 7.207 0.759 0.00 0.00 -0.356 N ATOM 102 HE ARG A 13 -11.762 7.743 -0.012 0.00 0.00 +0.162 HD BRANCH 101 103 ATOM 103 CZ ARG A 13 -11.700 7.702 1.978 0.00 0.00 +0.188 C ATOM 104 NH1 ARG A 13 -12.304 8.819 2.158 0.00 0.00 -0.269 NA ATOM 105 HH1 ARG A 13 -12.507 9.251 1.254 0.00 0.00 +0.190 HD BRANCH 103 106 ATOM 106 NH2 ARG A 13 -11.334 6.964 3.046 0.00 0.00 -0.370 N ATOM 107 HH21 ARG A 13 -10.351 6.709 3.024 0.00 0.00 +0.159 HD ATOM 108 HH22 ARG A 13 -11.538 7.480 3.897 0.00 0.00 +0.159 HD ENDBRANCH 103 106 ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 93 98 ENDBRANCH 90 93 ENDBRANCH 11 89 BRANCH 30 109 ATOM 109 CB PHE A 3 9.750 2.702 0.738 0.00 0.00 +0.067 C BRANCH 109 110 ATOM 110 CG PHE A 3 10.577 3.409 -0.314 0.00 0.00 -0.045 A ATOM 111 CD2 PHE A 3 10.506 3.171 -1.690 0.00 0.00 +0.004 A ATOM 112 CE2 PHE A 3 11.330 3.862 -2.576 0.00 0.00 +0.000 A ATOM 113 CZ PHE A 3 12.246 4.807 -2.107 0.00 0.00 +0.000 A ATOM 114 CE1 PHE A 3 12.352 5.057 -0.743 0.00 0.00 +0.000 A ATOM 115 CD1 PHE A 3 11.515 4.356 0.140 0.00 0.00 +0.004 A ENDBRANCH 109 110 ENDBRANCH 30 109 BRANCH 34 116 ATOM 116 CB ARG A 4 10.521 -1.527 0.795 0.00 0.00 +0.033 C BRANCH 116 117 ATOM 117 CG ARG A 4 11.504 -1.181 -0.329 0.00 0.00 +0.023 C BRANCH 117 118 ATOM 118 CD ARG A 4 11.886 -2.338 -1.257 0.00 0.00 +0.115 C BRANCH 118 119 ATOM 119 NE ARG A 4 10.789 -2.737 -2.114 0.00 0.00 -0.356 N ATOM 120 HE ARG A 4 10.126 -3.361 -1.637 0.00 0.00 +0.162 HD BRANCH 119 121 ATOM 121 CZ ARG A 4 10.206 -1.988 -3.066 0.00 0.00 +0.188 C ATOM 122 NH1 ARG A 4 8.936 -2.022 -3.249 0.00 0.00 -0.269 NA ATOM 123 HH1 ARG A 4 8.695 -1.417 -4.038 0.00 0.00 +0.190 HD BRANCH 121 124 ATOM 124 NH2 ARG A 4 11.029 -1.238 -3.815 0.00 0.00 -0.370 N ATOM 125 HH21 ARG A 4 10.669 -0.989 -4.727 0.00 0.00 +0.159 HD ATOM 126 HH22 ARG A 4 11.942 -1.666 -3.905 0.00 0.00 +0.159 HD ENDBRANCH 121 124 ENDBRANCH 119 121 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 34 116 BRANCH 38 127 ATOM 127 CB LEU A 5 5.410 -4.640 1.577 0.00 0.00 +0.034 C BRANCH 127 128 ATOM 128 CG LEU A 5 5.883 -5.489 2.781 0.00 0.00 -0.015 C ATOM 129 CD2 LEU A 5 4.965 -5.279 3.992 0.00 0.00 +0.007 C ATOM 130 CD1 LEU A 5 5.926 -6.985 2.430 0.00 0.00 +0.007 C ENDBRANCH 127 128 ENDBRANCH 38 127 BRANCH 62 131 ATOM 131 CB GLN A 9 -4.486 -6.596 -0.934 0.00 0.00 +0.041 C BRANCH 131 132 ATOM 132 CG GLN A 9 -5.049 -7.323 -2.156 0.00 0.00 +0.098 C BRANCH 132 133 ATOM 133 CD GLN A 9 -5.477 -8.729 -1.819 0.00 0.00 +0.211 C ATOM 134 OE1 GLN A 9 -5.420 -9.230 -0.703 0.00 0.00 -0.276 OA ATOM 135 NE2 GLN A 9 -5.944 -9.434 -2.887 0.00 0.00 -0.329 N ATOM 136 HE21 GLN A 9 -6.315 -10.356 -2.710 0.00 0.00 +0.145 HD ATOM 137 HE22 GLN A 9 -6.132 -9.010 -3.786 0.00 0.00 +0.145 HD ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 62 131 BRANCH 57 138 ATOM 138 CB ARG A 8 0.158 -6.283 -0.838 0.00 0.00 +0.033 C BRANCH 138 139 ATOM 139 CG ARG A 8 -0.218 -7.731 -0.480 0.00 0.00 +0.023 C BRANCH 139 140 ATOM 140 CD ARG A 8 -0.500 -7.918 1.015 0.00 0.00 +0.115 C BRANCH 140 141 ATOM 141 NE ARG A 8 -0.764 -9.320 1.338 0.00 0.00 -0.356 N ATOM 142 HE ARG A 8 -1.541 -9.368 1.991 0.00 0.00 +0.162 HD BRANCH 141 143 ATOM 143 CZ ARG A 8 0.231 -10.146 1.745 0.00 0.00 +0.188 C ATOM 144 NH1 ARG A 8 1.374 -10.340 1.200 0.00 0.00 -0.269 NA ATOM 145 HH1 ARG A 8 1.457 -9.773 0.354 0.00 0.00 +0.190 HD BRANCH 143 146 ATOM 146 NH2 ARG A 8 -0.070 -10.812 2.882 0.00 0.00 -0.370 N ATOM 147 HH21 ARG A 8 0.727 -11.414 3.090 0.00 0.00 +0.159 HD ATOM 148 HH22 ARG A 8 -0.894 -11.392 2.790 0.00 0.00 +0.159 HD ENDBRANCH 143 146 ENDBRANCH 141 143 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 57 138 BRANCH 6 149 ATOM 149 CB ARG A 11 -9.973 -1.190 -1.455 0.00 0.00 +0.033 C BRANCH 149 150 ATOM 150 CG ARG A 11 -10.870 -0.140 -0.788 0.00 0.00 +0.023 C BRANCH 150 151 ATOM 151 CD ARG A 11 -10.601 0.111 0.696 0.00 0.00 +0.115 C BRANCH 151 152 ATOM 152 NE ARG A 11 -11.517 1.139 1.170 0.00 0.00 -0.356 N ATOM 153 HE ARG A 11 -11.792 1.784 0.432 0.00 0.00 +0.162 HD BRANCH 152 154 ATOM 154 CZ ARG A 11 -11.367 1.784 2.346 0.00 0.00 +0.188 C ATOM 155 NH1 ARG A 11 -10.703 1.420 3.378 0.00 0.00 -0.269 NA ATOM 156 HH1 ARG A 11 -10.293 0.500 3.209 0.00 0.00 +0.190 HD BRANCH 154 157 ATOM 157 NH2 ARG A 11 -12.025 2.960 2.353 0.00 0.00 -0.370 N ATOM 158 HH21 ARG A 11 -13.016 2.846 2.186 0.00 0.00 +0.159 HD ATOM 159 HH22 ARG A 11 -11.916 3.398 3.271 0.00 0.00 +0.159 HD ENDBRANCH 154 157 ENDBRANCH 152 154 ENDBRANCH 151 152 ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 6 149 BRANCH 1 160 ATOM 160 CB LEU A 10 -8.358 -3.762 0.775 0.00 0.00 +0.034 C BRANCH 160 162 ATOM 161 CD1 LEU A 10 -9.909 -5.542 1.645 0.00 0.00 +0.007 C ATOM 162 CG LEU A 10 -8.943 -5.173 0.521 0.00 0.00 -0.015 C ATOM 163 CD2 LEU A 10 -9.673 -5.286 -0.826 0.00 0.00 +0.007 C ENDBRANCH 160 162 ENDBRANCH 1 160 TORSDOF 41