REMARK Name = BDB057721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ASP A 9 -1.810 -4.932 -1.321 0.00 0.00 -0.302 N ATOM 2 H ASP A 9 -1.158 -4.609 -0.606 0.00 0.00 +0.150 HD ATOM 3 C LEU A 8 -1.751 -4.314 -2.548 0.00 0.00 +0.234 C ATOM 4 O LEU A 8 -2.304 -4.792 -3.536 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA ASP A 9 -2.477 -6.204 -1.082 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N GLU A 10 -2.803 -5.665 1.392 0.00 0.00 -0.302 N ATOM 7 H GLU A 10 -2.893 -6.113 2.298 0.00 0.00 +0.150 HD ATOM 8 C ASP A 9 -2.565 -6.585 0.416 0.00 0.00 +0.234 C ATOM 9 O ASP A 9 -2.547 -7.765 0.788 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA GLU A 10 -3.220 -4.256 1.338 0.00 0.00 +0.159 C BRANCH 10 13 ATOM 11 N GLU A 11 -1.744 -4.023 3.290 0.00 0.00 -0.302 N ATOM 12 H GLU A 11 -1.087 -4.528 2.694 0.00 0.00 +0.150 HD ATOM 13 C GLU A 10 -2.916 -3.589 2.704 0.00 0.00 +0.234 C ATOM 14 O GLU A 10 -3.604 -2.702 3.198 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA GLU A 11 -1.175 -3.383 4.479 0.00 0.00 +0.159 C BRANCH 15 18 ATOM 16 N THR A 12 0.815 -1.837 4.519 0.00 0.00 -0.300 N ATOM 17 H THR A 12 1.737 -1.655 4.123 0.00 0.00 +0.150 HD ATOM 18 C GLU A 11 0.280 -3.028 4.135 0.00 0.00 +0.234 C ATOM 19 O GLU A 11 0.992 -3.838 3.534 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 CA THR A 12 0.209 -0.734 5.274 0.00 0.00 +0.187 C BRANCH 20 23 ATOM 21 N GLY A 13 0.275 1.723 5.434 0.00 0.00 -0.305 N ATOM 22 H GLY A 13 -0.140 1.559 6.357 0.00 0.00 +0.149 HD ATOM 23 C THR A 12 0.800 0.615 4.804 0.00 0.00 +0.236 C ATOM 24 O THR A 12 1.647 0.702 3.918 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 CA GLY A 13 0.826 3.035 5.170 0.00 0.00 +0.200 C BRANCH 25 28 ATOM 26 N GLU A 14 -0.957 4.790 5.239 0.00 0.00 -0.303 N ATOM 27 H GLU A 14 -1.415 5.489 5.823 0.00 0.00 +0.149 HD ATOM 28 C GLY A 13 0.014 4.099 5.900 0.00 0.00 +0.231 C ATOM 29 O GLY A 13 0.152 4.293 7.109 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 CA GLU A 14 -1.413 4.687 3.851 0.00 0.00 +0.159 C BRANCH 30 33 ATOM 31 N PHE A 15 -3.073 5.993 2.435 0.00 0.00 -0.302 N ATOM 32 H PHE A 15 -3.697 6.757 2.683 0.00 0.00 +0.150 HD ATOM 33 C GLU A 14 -2.285 5.936 3.566 0.00 0.00 +0.234 C ATOM 34 O GLU A 14 -2.406 6.860 4.372 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 CA PHE A 15 -2.494 6.376 1.118 0.00 0.00 +0.163 C BRANCH 35 38 ATOM 36 N LEU A 16 -4.891 6.816 0.478 0.00 0.00 -0.301 N ATOM 37 H LEU A 16 -5.095 7.025 1.444 0.00 0.00 +0.150 HD ATOM 38 C PHE A 15 -3.597 6.633 0.045 0.00 0.00 +0.234 C ATOM 39 O PHE A 15 -3.342 6.778 -1.153 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 CA LEU A 16 -5.975 7.088 -0.480 0.00 0.00 +0.182 C BRANCH 40 41 ATOM 41 C LEU A 16 -5.944 8.572 -0.896 0.00 0.00 +0.325 C ATOM 42 O LEU A 16 -6.819 9.385 -0.639 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT LEU A 16 -4.827 8.914 -1.585 0.00 0.00 -0.479 OA ATOM 44 HXT LEU A 16 -4.206 8.156 -1.714 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 CB LEU A 16 -7.347 6.721 0.109 0.00 0.00 +0.036 C BRANCH 45 47 ATOM 46 CD1 LEU A 16 -8.899 5.014 1.106 0.00 0.00 +0.007 C ATOM 47 CG LEU A 16 -7.518 5.236 0.483 0.00 0.00 -0.015 C ATOM 48 CD2 LEU A 16 -7.333 4.299 -0.711 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 40 45 ENDBRANCH 36 40 ENDBRANCH 35 38 BRANCH 35 49 ATOM 49 CB PHE A 15 -1.471 5.387 0.515 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 CG PHE A 15 -0.326 6.107 -0.167 0.00 0.00 -0.045 A ATOM 51 CD2 PHE A 15 0.631 6.799 0.592 0.00 0.00 +0.004 A ATOM 52 CE2 PHE A 15 1.669 7.489 -0.035 0.00 0.00 +0.000 A ATOM 53 CZ PHE A 15 1.769 7.486 -1.425 0.00 0.00 +0.000 A ATOM 54 CE1 PHE A 15 0.827 6.800 -2.189 0.00 0.00 +0.000 A ATOM 55 CD1 PHE A 15 -0.217 6.116 -1.564 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 35 49 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 56 ATOM 56 CB GLU A 14 -2.210 3.397 3.599 0.00 0.00 +0.043 C BRANCH 56 57 ATOM 57 CG GLU A 14 -3.441 3.252 4.506 0.00 0.00 +0.123 C BRANCH 57 58 ATOM 58 CD GLU A 14 -4.720 2.973 3.755 0.00 0.00 +0.305 C ATOM 59 OE1 GLU A 14 -5.499 2.077 4.048 0.00 0.00 -0.251 OA BRANCH 58 60 ATOM 60 OE2 GLU A 14 -4.984 3.847 2.760 0.00 0.00 -0.481 OA ATOM 61 HE2 GLU A 14 -4.304 4.537 2.634 0.00 0.00 +0.295 HD ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 30 56 ENDBRANCH 26 30 ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 20 23 BRANCH 20 62 ATOM 62 CB THR A 12 0.376 -0.923 6.796 0.00 0.00 +0.141 C ATOM 63 CG2 THR A 12 1.795 -0.708 7.312 0.00 0.00 +0.040 C BRANCH 62 64 ATOM 64 OG1 THR A 12 -0.505 -0.027 7.487 0.00 0.00 -0.390 OA ATOM 65 HG1 THR A 12 -1.030 -0.584 8.104 0.00 0.00 +0.210 HD ENDBRANCH 62 64 ENDBRANCH 20 62 ENDBRANCH 16 20 ENDBRANCH 15 18 BRANCH 15 66 ATOM 66 CB GLU A 11 -1.204 -4.351 5.669 0.00 0.00 +0.043 C BRANCH 66 67 ATOM 67 CG GLU A 11 -2.609 -4.561 6.241 0.00 0.00 +0.123 C BRANCH 67 68 ATOM 68 CD GLU A 11 -3.149 -3.309 6.880 0.00 0.00 +0.305 C ATOM 69 OE1 GLU A 11 -2.503 -2.339 7.245 0.00 0.00 -0.251 OA BRANCH 68 70 ATOM 70 OE2 GLU A 11 -4.482 -3.361 7.047 0.00 0.00 -0.481 OA ATOM 71 HE2 GLU A 11 -4.736 -2.481 7.391 0.00 0.00 +0.295 HD ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 15 66 ENDBRANCH 11 15 ENDBRANCH 10 13 BRANCH 10 72 ATOM 72 CB GLU A 10 -4.684 -4.091 0.918 0.00 0.00 +0.043 C BRANCH 72 73 ATOM 73 CG GLU A 10 -5.681 -4.785 1.848 0.00 0.00 +0.123 C BRANCH 73 74 ATOM 74 CD GLU A 10 -7.091 -4.528 1.395 0.00 0.00 +0.305 C ATOM 75 OE1 GLU A 10 -7.512 -4.602 0.252 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 OE2 GLU A 10 -7.916 -4.215 2.414 0.00 0.00 -0.481 OA ATOM 77 HE2 GLU A 10 -8.785 -4.072 1.985 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 10 72 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 78 ATOM 78 CB ASP A 9 -1.899 -7.375 -1.894 0.00 0.00 +0.152 C BRANCH 78 79 ATOM 79 CG ASP A 9 -0.477 -7.749 -1.585 0.00 0.00 +0.307 C ATOM 80 OD1 ASP A 9 0.092 -8.725 -2.055 0.00 0.00 -0.251 OA BRANCH 79 81 ATOM 81 OD2 ASP A 9 0.179 -6.903 -0.773 0.00 0.00 -0.481 OA ATOM 82 HD2 ASP A 9 1.109 -7.255 -0.736 0.00 0.00 +0.295 HD ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 5 78 ENDBRANCH 1 5 BRANCH 3 83 ATOM 83 CA LEU A 8 -0.999 -2.948 -2.553 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 N LEU A 8 0.416 -3.137 -2.154 0.00 0.00 -0.302 N ATOM 85 H LEU A 8 1.126 -3.059 -2.878 0.00 0.00 +0.150 HD ATOM 86 C GLN A 7 0.800 -3.400 -0.849 0.00 0.00 +0.234 C ATOM 87 O GLN A 7 -0.027 -3.400 0.064 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 CA GLN A 7 2.252 -3.917 -0.683 0.00 0.00 +0.159 C BRANCH 88 89 ATOM 89 N GLN A 7 3.299 -2.954 -1.035 0.00 0.00 -0.302 N ATOM 90 H GLN A 7 3.675 -3.012 -1.986 0.00 0.00 +0.150 HD ATOM 91 C LEU A 6 3.860 -2.049 -0.153 0.00 0.00 +0.234 C ATOM 92 O LEU A 6 3.411 -1.825 0.966 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA LEU A 6 5.194 -1.424 -0.643 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N LEU A 6 5.619 -0.357 0.269 0.00 0.00 -0.302 N ATOM 95 H LEU A 6 5.733 -0.629 1.241 0.00 0.00 +0.150 HD ATOM 96 C GLN A 5 6.115 0.891 0.003 0.00 0.00 +0.234 C ATOM 97 O GLN A 5 6.714 1.483 0.901 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA GLN A 5 5.717 1.583 -1.319 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 N GLN A 5 4.481 2.293 -1.002 0.00 0.00 -0.302 N ATOM 100 H GLN A 5 3.773 1.675 -0.602 0.00 0.00 +0.150 HD ATOM 101 C ALA A 4 4.406 3.559 -0.456 0.00 0.00 +0.234 C ATOM 102 O ALA A 4 5.356 4.334 -0.380 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 CA ALA A 4 3.028 3.921 0.147 0.00 0.00 +0.156 C ATOM 104 CB ALA A 4 2.959 3.575 1.630 0.00 0.00 +0.038 C BRANCH 103 105 ATOM 105 N ALA A 4 1.897 3.403 -0.630 0.00 0.00 -0.303 N ATOM 106 H ALA A 4 1.574 3.997 -1.387 0.00 0.00 +0.149 HD ATOM 107 C PHE A 3 1.544 2.072 -0.676 0.00 0.00 +0.234 C ATOM 108 O PHE A 3 2.159 1.218 -0.040 0.00 0.00 -0.274 OA BRANCH 107 109 ATOM 109 CA PHE A 3 0.564 1.710 -1.786 0.00 0.00 +0.163 C BRANCH 109 110 ATOM 110 N PHE A 3 1.440 1.477 -2.945 0.00 0.00 -0.302 N ATOM 111 H PHE A 3 2.299 0.962 -2.785 0.00 0.00 +0.150 HD ATOM 112 C PHE A 2 0.957 1.445 -4.232 0.00 0.00 +0.234 C ATOM 113 O PHE A 2 -0.181 1.823 -4.505 0.00 0.00 -0.274 OA BRANCH 112 114 ATOM 114 CA PHE A 2 2.018 1.092 -5.300 0.00 0.00 +0.163 C BRANCH 114 115 ATOM 115 N PHE A 2 3.133 0.273 -4.796 0.00 0.00 -0.302 N ATOM 116 H PHE A 2 4.073 0.657 -4.920 0.00 0.00 +0.150 HD ATOM 117 C ALA A 1 3.047 -1.080 -4.564 0.00 0.00 +0.230 C ATOM 118 O ALA A 1 1.982 -1.685 -4.462 0.00 0.00 -0.274 OA BRANCH 117 119 ATOM 119 CA ALA A 1 4.414 -1.792 -4.440 0.00 0.00 +0.135 C ATOM 120 CB ALA A 1 5.061 -1.979 -5.806 0.00 0.00 +0.033 C BRANCH 119 121 ATOM 121 N ALA A 1 4.236 -3.100 -3.759 0.00 0.00 -0.320 NA ATOM 122 H1 ALA A 1 5.059 -3.677 -3.955 0.00 0.00 +0.119 HD ATOM 123 H2 ALA A 1 3.474 -3.580 -4.255 0.00 0.00 +0.119 HD ENDBRANCH 119 121 ENDBRANCH 117 119 ENDBRANCH 114 115 BRANCH 114 124 ATOM 124 CB PHE A 2 1.337 0.546 -6.571 0.00 0.00 +0.067 C BRANCH 124 125 ATOM 125 CG PHE A 2 2.297 0.231 -7.698 0.00 0.00 -0.045 A ATOM 126 CD2 PHE A 2 3.047 1.243 -8.313 0.00 0.00 +0.004 A ATOM 127 CE2 PHE A 2 3.946 0.933 -9.337 0.00 0.00 +0.000 A ATOM 128 CZ PHE A 2 4.108 -0.386 -9.751 0.00 0.00 +0.000 A ATOM 129 CE1 PHE A 2 3.352 -1.399 -9.161 0.00 0.00 +0.000 A ATOM 130 CD1 PHE A 2 2.451 -1.091 -8.139 0.00 0.00 +0.004 A ENDBRANCH 124 125 ENDBRANCH 114 124 ENDBRANCH 112 114 ENDBRANCH 109 110 BRANCH 109 131 ATOM 131 CB PHE A 3 -0.212 0.440 -1.440 0.00 0.00 +0.067 C BRANCH 131 132 ATOM 132 CG PHE A 3 -1.272 0.592 -0.379 0.00 0.00 -0.045 A ATOM 133 CD2 PHE A 3 -2.480 1.244 -0.666 0.00 0.00 +0.004 A ATOM 134 CE2 PHE A 3 -3.521 1.245 0.264 0.00 0.00 +0.000 A ATOM 135 CZ PHE A 3 -3.357 0.602 1.489 0.00 0.00 +0.000 A ATOM 136 CE1 PHE A 3 -2.143 -0.004 1.802 0.00 0.00 +0.000 A ATOM 137 CD1 PHE A 3 -1.102 -0.008 0.875 0.00 0.00 +0.004 A ENDBRANCH 131 132 ENDBRANCH 109 131 ENDBRANCH 107 109 ENDBRANCH 103 105 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 138 ATOM 138 CB GLN A 5 6.861 2.402 -1.929 0.00 0.00 +0.041 C BRANCH 138 139 ATOM 139 CG GLN A 5 6.492 3.240 -3.157 0.00 0.00 +0.098 C BRANCH 139 140 ATOM 140 CD GLN A 5 6.074 2.447 -4.378 0.00 0.00 +0.211 C ATOM 141 OE1 GLN A 5 5.757 1.262 -4.392 0.00 0.00 -0.276 OA ATOM 142 NE2 GLN A 5 6.008 3.185 -5.527 0.00 0.00 -0.329 N ATOM 143 HE21 GLN A 5 6.438 4.100 -5.584 0.00 0.00 +0.145 HD ATOM 144 HE22 GLN A 5 5.862 2.686 -6.395 0.00 0.00 +0.145 HD ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 98 138 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 145 ATOM 145 CB LEU A 6 6.272 -2.531 -0.679 0.00 0.00 +0.034 C BRANCH 145 146 ATOM 146 CG LEU A 6 7.692 -2.086 -1.085 0.00 0.00 -0.015 C ATOM 147 CD2 LEU A 6 7.761 -1.607 -2.534 0.00 0.00 +0.007 C ATOM 148 CD1 LEU A 6 8.674 -3.245 -0.885 0.00 0.00 +0.007 C ENDBRANCH 145 146 ENDBRANCH 93 145 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 149 ATOM 149 CB GLN A 7 2.441 -4.606 0.685 0.00 0.00 +0.041 C BRANCH 149 150 ATOM 150 CG GLN A 7 3.735 -5.409 0.812 0.00 0.00 +0.098 C BRANCH 150 151 ATOM 151 CD GLN A 7 3.694 -6.711 0.042 0.00 0.00 +0.211 C ATOM 152 OE1 GLN A 7 2.723 -7.120 -0.586 0.00 0.00 -0.276 OA ATOM 153 NE2 GLN A 7 4.854 -7.429 0.090 0.00 0.00 -0.329 N ATOM 154 HE21 GLN A 7 5.542 -7.261 0.813 0.00 0.00 +0.145 HD ATOM 155 HE22 GLN A 7 4.821 -8.362 -0.306 0.00 0.00 +0.145 HD ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 88 149 ENDBRANCH 86 88 ENDBRANCH 83 84 BRANCH 83 156 ATOM 156 CB LEU A 8 -1.068 -2.280 -3.943 0.00 0.00 +0.034 C BRANCH 156 157 ATOM 157 CG LEU A 8 -2.469 -1.909 -4.482 0.00 0.00 -0.015 C ATOM 158 CD2 LEU A 8 -3.273 -1.019 -3.540 0.00 0.00 +0.007 C ATOM 159 CD1 LEU A 8 -2.327 -1.216 -5.841 0.00 0.00 +0.007 C ENDBRANCH 156 157 ENDBRANCH 83 156 ENDBRANCH 3 83 TORSDOF 68