REMARK Name = BDB056839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 6 3.351 0.783 -1.523 0.00 0.00 +0.234 C ATOM 2 N UNK A 6 4.249 -0.247 -1.700 0.00 0.00 -0.302 N ATOM 3 H UNK A 6 4.668 -0.327 -2.625 0.00 0.00 +0.150 HD ATOM 4 O UNK A 6 3.119 1.260 -0.411 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C UNK A 6 5.103 -0.648 -0.575 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C UNK A 6 6.168 0.452 -0.419 0.00 0.00 +0.234 C ATOM 7 N UNK A 6 6.637 0.789 0.811 0.00 0.00 -0.302 N ATOM 8 H UNK A 6 7.296 1.560 0.780 0.00 0.00 +0.150 HD ATOM 9 O UNK A 6 6.633 1.048 -1.399 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C UNK A 6 6.532 0.031 2.062 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C UNK A 6 5.410 0.513 3.001 0.00 0.00 +0.234 C ATOM 12 N UNK A 6 5.019 1.817 2.849 0.00 0.00 -0.302 N ATOM 13 H UNK A 6 5.121 2.218 1.919 0.00 0.00 +0.150 HD ATOM 14 O UNK A 6 5.024 -0.206 3.925 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C UNK A 6 3.984 2.389 3.696 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C UNK A 6 2.671 2.478 2.888 0.00 0.00 +0.234 C ATOM 17 N UNK A 6 1.750 1.484 2.994 0.00 0.00 -0.302 N ATOM 18 H UNK A 6 0.927 1.666 2.439 0.00 0.00 +0.150 HD ATOM 19 O UNK A 6 2.448 3.403 2.100 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C UNK A 6 1.645 0.394 3.972 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C UNK A 6 0.650 -0.607 3.319 0.00 0.00 +0.237 C ATOM 22 N UNK A 6 1.245 -1.787 2.843 0.00 0.00 -0.288 N ATOM 23 C UNK A 6 0.529 -2.595 1.851 0.00 0.00 +0.162 C ATOM 24 C UNK A 6 -0.375 -3.487 2.705 0.00 0.00 +0.033 C ATOM 25 C UNK A 6 0.368 -3.607 4.049 0.00 0.00 +0.021 C ATOM 26 C UNK A 6 1.605 -2.724 3.895 0.00 0.00 +0.109 C ATOM 27 O UNK A 6 -0.525 -0.296 3.112 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 28 C UNK A 6 -0.126 -1.869 0.652 0.00 0.00 +0.234 C ATOM 29 N UNK A 6 -1.098 -2.525 -0.059 0.00 0.00 -0.302 N ATOM 30 H UNK A 6 -1.470 -1.898 -0.771 0.00 0.00 +0.150 HD ATOM 31 O UNK A 6 0.204 -0.746 0.271 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C UNK A 6 -0.947 -3.897 -0.551 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C UNK A 6 -0.523 -3.817 -2.030 0.00 0.00 +0.234 C ATOM 34 N UNK A 6 0.006 -4.971 -2.551 0.00 0.00 -0.302 N ATOM 35 H UNK A 6 -0.039 -5.828 -1.999 0.00 0.00 +0.150 HD ATOM 36 O UNK A 6 -0.711 -2.813 -2.711 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C UNK A 6 0.189 -5.178 -3.998 0.00 0.00 +0.167 C BRANCH 37 38 ATOM 38 C UNK A 6 0.485 -6.697 -4.115 0.00 0.00 +0.231 C ATOM 39 O UNK A 6 0.495 -7.437 -3.127 0.00 0.00 -0.274 OA ATOM 40 N UNK A 6 0.657 -7.214 -5.355 0.00 0.00 -0.328 N ATOM 41 H UNK A 6 0.854 -6.631 -6.176 0.00 0.00 +0.145 HD ATOM 42 H UNK A 6 0.946 -8.191 -5.420 0.00 0.00 +0.145 HD ENDBRANCH 37 38 BRANCH 37 43 ATOM 43 C UNK A 6 1.311 -4.317 -4.568 0.00 0.00 +0.127 C BRANCH 43 44 ATOM 44 C UNK A 6 1.097 -4.107 -6.048 0.00 0.00 +0.213 C ATOM 45 O UNK A 6 1.144 -5.037 -6.850 0.00 0.00 -0.276 OA ATOM 46 N UNK A 6 0.878 -2.831 -6.444 0.00 0.00 -0.329 N ATOM 47 H UNK A 6 0.658 -2.731 -7.432 0.00 0.00 +0.145 HD ATOM 48 H UNK A 6 0.283 -2.239 -5.856 0.00 0.00 +0.145 HD ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C UNK A 6 -2.249 -4.695 -0.370 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C UNK A 6 -3.402 -4.265 -1.280 0.00 0.00 +0.123 C BRANCH 50 51 ATOM 51 C UNK A 6 -3.375 -4.899 -2.646 0.00 0.00 +0.305 C ATOM 52 O UNK A 6 -3.446 -4.314 -3.719 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 O UNK A 6 -3.281 -6.241 -2.600 0.00 0.00 -0.481 OA ATOM 54 H UNK A 6 -3.352 -6.557 -3.524 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 29 32 ENDBRANCH 23 28 ENDBRANCH 20 21 BRANCH 20 55 ATOM 55 C UNK A 6 1.120 0.965 5.303 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C UNK A 6 1.248 0.025 6.521 0.00 0.00 -0.015 C ATOM 57 C UNK A 6 0.630 0.706 7.758 0.00 0.00 +0.007 C ATOM 58 C UNK A 6 2.705 -0.334 6.839 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 20 55 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 59 ATOM 59 C UNK A 6 4.353 3.793 4.224 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C UNK A 6 5.537 3.790 5.210 0.00 0.00 -0.015 C ATOM 61 C UNK A 6 6.872 4.004 4.492 0.00 0.00 +0.007 C ATOM 62 C UNK A 6 5.355 4.888 6.266 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 15 59 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 63 ATOM 63 C UNK A 6 7.864 0.082 2.832 0.00 0.00 +0.032 C BRANCH 63 64 ATOM 64 C UNK A 6 8.801 -1.088 2.492 0.00 0.00 +0.003 C BRANCH 64 65 ATOM 65 C UNK A 6 9.403 -0.979 1.088 0.00 0.00 +0.015 C BRANCH 65 66 ATOM 66 C UNK A 6 10.213 -2.212 0.679 0.00 0.00 +0.077 C BRANCH 66 67 ATOM 67 N UNK A 6 9.350 -3.378 0.519 0.00 0.00 -0.330 NA ATOM 68 H UNK A 6 9.077 -3.734 1.434 0.00 0.00 +0.118 HD ATOM 69 H UNK A 6 9.869 -4.136 0.073 0.00 0.00 +0.118 HD ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 10 63 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 70 ATOM 70 C UNK A 6 5.787 -1.997 -0.839 0.00 0.00 +0.069 C BRANCH 70 71 ATOM 71 C UNK A 6 4.853 -3.177 -0.787 0.00 0.00 -0.020 A ATOM 72 C UNK A 6 4.591 -4.020 0.341 0.00 0.00 +0.003 A ATOM 73 C UNK A 6 3.703 -5.017 -0.074 0.00 0.00 +0.047 A ATOM 74 C UNK A 6 3.261 -6.043 0.766 0.00 0.00 +0.026 A ATOM 75 C UNK A 6 3.731 -6.051 2.083 0.00 0.00 +0.002 A ATOM 76 C UNK A 6 4.617 -5.077 2.532 0.00 0.00 +0.001 A ATOM 77 N UNK A 6 3.430 -4.781 -1.400 0.00 0.00 -0.360 N ATOM 78 H UNK A 6 2.852 -5.388 -1.974 0.00 0.00 +0.165 HD ATOM 79 C UNK A 6 5.054 -4.058 1.673 0.00 0.00 +0.010 A ATOM 80 C UNK A 6 4.111 -3.681 -1.836 0.00 0.00 +0.087 A ENDBRANCH 70 71 ENDBRANCH 5 70 ENDBRANCH 2 5 BRANCH 1 81 ATOM 81 C UNK A 6 2.574 1.223 -2.796 0.00 0.00 +0.159 C BRANCH 81 82 ATOM 82 N UNK A 6 1.632 2.279 -2.422 0.00 0.00 -0.302 N ATOM 83 H UNK A 6 0.958 1.958 -1.738 0.00 0.00 +0.150 HD ATOM 84 C UNK A 6 1.979 3.615 -2.308 0.00 0.00 +0.234 C ATOM 85 O UNK A 6 3.061 4.084 -2.648 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C UNK A 6 0.852 4.503 -1.728 0.00 0.00 +0.169 C BRANCH 86 87 ATOM 87 N UNK A 6 1.306 5.897 -1.610 0.00 0.00 -0.302 N ATOM 88 H UNK A 6 1.702 6.190 -2.500 0.00 0.00 +0.150 HD ATOM 89 C UNK A 6 0.435 6.828 -1.113 0.00 0.00 +0.236 C ATOM 90 O UNK A 6 -0.197 7.493 -1.940 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 C UNK A 6 0.072 6.823 0.384 0.00 0.00 +0.184 C BRANCH 91 92 ATOM 92 N UNK A 6 -1.239 6.204 0.592 0.00 0.00 -0.301 N ATOM 93 H UNK A 6 -1.832 6.026 -0.211 0.00 0.00 +0.150 HD ATOM 94 C PHE A 5 -1.894 6.336 1.809 0.00 0.00 +0.234 C ATOM 95 O PHE A 5 -1.377 6.910 2.770 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 CA PHE A 5 -3.319 5.743 1.823 0.00 0.00 +0.163 C BRANCH 96 97 ATOM 97 N PHE A 5 -3.241 4.299 1.594 0.00 0.00 -0.302 N ATOM 98 H PHE A 5 -2.925 3.694 2.356 0.00 0.00 +0.150 HD ATOM 99 C THR A 4 -3.391 3.718 0.361 0.00 0.00 +0.236 C ATOM 100 O THR A 4 -3.487 4.386 -0.672 0.00 0.00 -0.274 OA BRANCH 99 101 ATOM 101 CA THR A 4 -3.456 2.175 0.364 0.00 0.00 +0.187 C BRANCH 101 102 ATOM 102 N THR A 4 -3.701 1.782 -1.030 0.00 0.00 -0.300 N ATOM 103 H THR A 4 -3.975 2.543 -1.644 0.00 0.00 +0.150 HD ATOM 104 C GLU A 3 -4.048 0.499 -1.362 0.00 0.00 +0.234 C ATOM 105 O GLU A 3 -4.042 -0.430 -0.557 0.00 0.00 -0.274 OA BRANCH 104 106 ATOM 106 CA GLU A 3 -4.530 0.291 -2.806 0.00 0.00 +0.159 C BRANCH 106 107 ATOM 107 N GLU A 3 -5.885 0.842 -2.889 0.00 0.00 -0.302 N ATOM 108 H GLU A 3 -6.018 1.784 -2.539 0.00 0.00 +0.150 HD ATOM 109 C GLN A 2 -7.059 0.153 -2.879 0.00 0.00 +0.234 C ATOM 110 O GLN A 2 -8.073 0.753 -2.509 0.00 0.00 -0.274 OA BRANCH 109 111 ATOM 111 CA GLN A 2 -7.154 -1.332 -3.304 0.00 0.00 +0.159 C BRANCH 111 112 ATOM 112 N GLN A 2 -6.431 -1.561 -4.559 0.00 0.00 -0.303 N ATOM 113 H GLN A 2 -5.441 -1.787 -4.520 0.00 0.00 +0.149 HD ATOM 114 C SER A 1 -6.842 -1.275 -5.832 0.00 0.00 +0.233 C ATOM 115 O SER A 1 -5.991 -1.295 -6.727 0.00 0.00 -0.274 OA BRANCH 114 116 ATOM 116 CA SER A 1 -8.300 -0.841 -6.098 0.00 0.00 +0.163 C BRANCH 116 117 ATOM 117 N SER A 1 -8.347 0.638 -6.198 0.00 0.00 -0.318 NA ATOM 118 H1 SER A 1 -7.652 0.923 -6.895 0.00 0.00 +0.119 HD ATOM 119 H2 SER A 1 -8.024 1.037 -5.311 0.00 0.00 +0.119 HD ENDBRANCH 116 117 BRANCH 116 120 ATOM 120 CB SER A 1 -8.794 -1.491 -7.396 0.00 0.00 +0.183 C BRANCH 120 121 ATOM 121 OG SER A 1 -8.869 -2.911 -7.248 0.00 0.00 -0.393 OA ATOM 122 H SER A 1 -8.941 -3.281 -8.141 0.00 0.00 +0.209 HD ENDBRANCH 120 121 ENDBRANCH 116 120 ENDBRANCH 114 116 ENDBRANCH 111 112 BRANCH 111 123 ATOM 123 CB GLN A 2 -6.718 -2.329 -2.217 0.00 0.00 +0.041 C BRANCH 123 124 ATOM 124 CG GLN A 2 -7.402 -2.083 -0.871 0.00 0.00 +0.098 C BRANCH 124 125 ATOM 125 CD GLN A 2 -7.319 -3.328 -0.023 0.00 0.00 +0.211 C ATOM 126 OE1 GLN A 2 -6.375 -3.601 0.704 0.00 0.00 -0.276 OA ATOM 127 NE2 GLN A 2 -8.370 -4.194 -0.175 0.00 0.00 -0.329 N ATOM 128 HE21 GLN A 2 -8.372 -4.985 0.462 0.00 0.00 +0.145 HD ATOM 129 HE22 GLN A 2 -9.274 -3.858 -0.477 0.00 0.00 +0.145 HD ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 111 123 ENDBRANCH 109 111 ENDBRANCH 106 107 BRANCH 106 130 ATOM 130 CB GLU A 3 -3.620 0.892 -3.886 0.00 0.00 +0.043 C BRANCH 130 131 ATOM 131 CG GLU A 3 -2.250 0.213 -3.972 0.00 0.00 +0.123 C BRANCH 131 132 ATOM 132 CD GLU A 3 -2.251 -1.120 -4.689 0.00 0.00 +0.305 C ATOM 133 OE1 GLU A 3 -1.330 -1.575 -5.351 0.00 0.00 -0.251 OA BRANCH 132 134 ATOM 134 OE2 GLU A 3 -3.361 -1.843 -4.432 0.00 0.00 -0.481 OA ATOM 135 HE2 GLU A 3 -3.155 -2.781 -4.671 0.00 0.00 +0.295 HD ENDBRANCH 132 134 ENDBRANCH 131 132 ENDBRANCH 130 131 ENDBRANCH 106 130 ENDBRANCH 104 106 ENDBRANCH 101 102 BRANCH 101 136 ATOM 136 CB THR A 4 -2.191 1.544 0.974 0.00 0.00 +0.141 C ATOM 137 CG2 THR A 4 -0.917 2.093 0.349 0.00 0.00 +0.040 C BRANCH 136 138 ATOM 138 OG1 THR A 4 -2.143 1.782 2.389 0.00 0.00 -0.390 OA ATOM 139 HG1 THR A 4 -1.617 1.026 2.747 0.00 0.00 +0.210 HD ENDBRANCH 136 138 ENDBRANCH 101 136 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 140 ATOM 140 CB PHE A 5 -4.049 6.060 3.131 0.00 0.00 +0.067 C BRANCH 140 141 ATOM 141 CG PHE A 5 -5.460 5.515 3.132 0.00 0.00 -0.045 A ATOM 142 CD2 PHE A 5 -6.496 6.209 2.489 0.00 0.00 +0.004 A ATOM 143 CE2 PHE A 5 -7.778 5.666 2.427 0.00 0.00 +0.000 A ATOM 144 CZ PHE A 5 -8.042 4.419 2.996 0.00 0.00 +0.000 A ATOM 145 CE1 PHE A 5 -7.021 3.718 3.637 0.00 0.00 +0.000 A ATOM 146 CD1 PHE A 5 -5.736 4.264 3.705 0.00 0.00 +0.004 A ENDBRANCH 140 141 ENDBRANCH 96 140 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 147 ATOM 147 C UNK A 6 1.153 6.249 1.309 0.00 0.00 +0.187 C BRANCH 147 148 ATOM 148 O UNK A 6 1.427 7.158 2.387 0.00 0.00 -0.393 OA ATOM 149 H UNK A 6 0.577 7.254 2.878 0.00 0.00 +0.209 HD ENDBRANCH 147 148 ENDBRANCH 91 147 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 150 ATOM 150 C UNK A 6 -0.444 4.377 -2.545 0.00 0.00 +0.152 C BRANCH 150 151 ATOM 151 C UNK A 6 -0.282 4.758 -3.989 0.00 0.00 +0.307 C ATOM 152 O UNK A 6 -0.180 3.934 -4.885 0.00 0.00 -0.251 OA BRANCH 151 153 ATOM 153 O UNK A 6 -0.299 6.084 -4.226 0.00 0.00 -0.481 OA ATOM 154 H UNK A 6 -0.422 6.678 -3.440 0.00 0.00 +0.295 HD ENDBRANCH 151 153 ENDBRANCH 150 151 ENDBRANCH 86 150 ENDBRANCH 84 86 ENDBRANCH 81 82 BRANCH 81 155 ATOM 155 C UNK A 6 3.430 1.527 -4.040 0.00 0.00 +0.034 C BRANCH 155 157 ATOM 156 C UNK A 6 4.114 0.901 -6.377 0.00 0.00 +0.007 C ATOM 157 C UNK A 6 3.127 0.602 -5.245 0.00 0.00 -0.015 C ATOM 158 C UNK A 6 1.693 0.782 -5.761 0.00 0.00 +0.007 C ENDBRANCH 155 157 ENDBRANCH 81 155 ENDBRANCH 1 81 TORSDOF 66