REMARK Name = BDB053042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -2.686 -0.761 -5.125 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.684 0.316 -5.003 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -0.829 0.085 -5.512 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -1.366 0.907 -3.800 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -0.189 1.162 -3.540 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 -2.517 1.398 -2.898 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N UNK A 1 -2.260 1.101 -1.483 0.00 0.00 -0.302 N ATOM 8 H UNK A 1 -1.292 1.172 -1.173 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -2.995 0.123 -0.844 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -3.877 -0.533 -1.403 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 -2.831 0.049 0.698 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N UNK A 1 -1.681 0.769 1.225 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 -1.772 1.776 1.363 0.00 0.00 +0.150 HD ATOM 14 C UNK A 1 -0.454 0.214 1.511 0.00 0.00 +0.234 C ATOM 15 O UNK A 1 -0.208 -0.980 1.377 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 1 0.581 1.213 2.102 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 N UNK A 1 0.792 2.347 1.183 0.00 0.00 -0.302 N ATOM 18 H UNK A 1 1.681 2.326 0.678 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 -0.122 3.305 0.833 0.00 0.00 +0.236 C ATOM 20 O UNK A 1 -1.214 3.407 1.404 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C UNK A 1 0.213 4.221 -0.378 0.00 0.00 +0.187 C BRANCH 21 22 ATOM 22 N UNK A 1 0.270 5.644 -0.066 0.00 0.00 -0.300 N ATOM 23 H UNK A 1 0.017 6.290 -0.796 0.00 0.00 +0.150 HD ATOM 24 C UNK A 1 1.051 6.153 0.952 0.00 0.00 +0.234 C ATOM 25 O UNK A 1 1.725 5.457 1.708 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C UNK A 1 1.087 7.700 1.016 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 N UNK A 1 1.904 8.122 -0.129 0.00 0.00 -0.304 N ATOM 28 H UNK A 1 2.419 7.370 -0.580 0.00 0.00 +0.149 HD ATOM 29 C UNK A 0 2.752 9.196 -0.068 0.00 0.00 +0.211 C ATOM 30 O UNK A 0 3.894 9.069 -0.504 0.00 0.00 -0.276 OA ATOM 31 C UNK A 0 2.257 10.463 0.567 0.00 0.00 +0.109 C ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C UNK A 1 -0.315 8.334 1.030 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 C UNK A 1 -1.098 8.001 2.324 0.00 0.00 -0.015 C ATOM 34 C UNK A 1 -2.306 7.110 2.022 0.00 0.00 +0.007 C ATOM 35 C UNK A 1 -1.575 9.282 3.013 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C UNK A 1 1.223 3.701 -1.427 0.00 0.00 +0.141 C ATOM 37 C UNK A 1 2.670 4.098 -1.192 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 O UNK A 1 1.125 2.282 -1.501 0.00 0.00 -0.390 OA ATOM 39 H UNK A 1 1.181 1.989 -2.442 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 21 36 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 40 ATOM 40 C UNK A 1 0.211 1.616 3.542 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 1 1.072 0.965 4.611 0.00 0.00 -0.045 A ATOM 42 C UNK A 1 1.465 1.714 5.730 0.00 0.00 +0.004 A ATOM 43 C UNK A 1 2.307 1.164 6.702 0.00 0.00 +0.000 A ATOM 44 C UNK A 1 2.740 -0.152 6.584 0.00 0.00 +0.000 A ATOM 45 C UNK A 1 2.313 -0.927 5.510 0.00 0.00 +0.000 A ATOM 46 C UNK A 1 1.468 -0.378 4.539 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 16 40 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 47 ATOM 47 C UNK A 1 -4.121 0.646 1.294 0.00 0.00 +0.043 C BRANCH 47 48 ATOM 48 C UNK A 1 -4.201 0.627 2.814 0.00 0.00 +0.123 C BRANCH 48 49 ATOM 49 C UNK A 1 -3.993 -0.700 3.496 0.00 0.00 +0.305 C ATOM 50 O UNK A 1 -3.440 -0.791 4.588 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 O UNK A 1 -4.556 -1.761 2.889 0.00 0.00 -0.481 OA ATOM 52 H UNK A 1 -5.024 -1.591 2.047 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 11 47 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 53 ATOM 53 C UNK A 1 -2.627 2.915 -3.143 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C UNK A 1 -3.811 3.535 -2.475 0.00 0.00 +0.038 A ATOM 55 N UNK A 1 -3.828 3.911 -1.151 0.00 0.00 -0.348 N ATOM 56 H UNK A 1 -3.083 3.796 -0.472 0.00 0.00 +0.166 HD ATOM 57 C UNK A 1 -5.059 4.451 -0.899 0.00 0.00 +0.196 A ATOM 58 N UNK A 1 -5.825 4.439 -1.966 0.00 0.00 -0.244 NA ATOM 59 C UNK A 1 -5.061 3.866 -2.949 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 6 53 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 60 ATOM 60 C UNK A 1 -1.900 -2.030 -5.522 0.00 0.00 +0.234 C ATOM 61 N UNK A 1 -2.257 -3.259 -5.047 0.00 0.00 -0.302 N ATOM 62 H UNK A 1 -1.580 -3.959 -5.336 0.00 0.00 +0.150 HD ATOM 63 O UNK A 1 -0.972 -1.964 -6.337 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C UNK A 1 -3.028 -3.548 -3.829 0.00 0.00 +0.163 C BRANCH 64 65 ATOM 65 C UNK A 1 -2.191 -3.142 -2.579 0.00 0.00 +0.234 C ATOM 66 N ALA A 2 -2.332 -3.882 -1.429 0.00 0.00 -0.303 N ATOM 67 H ALA A 2 -2.541 -4.870 -1.526 0.00 0.00 +0.149 HD ATOM 68 O UNK A 1 -1.527 -2.104 -2.591 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA ALA A 2 -1.550 -3.526 -0.249 0.00 0.00 +0.156 C ATOM 70 CB ALA A 2 -2.266 -4.013 1.003 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 C ALA A 2 -0.105 -4.074 -0.319 0.00 0.00 +0.234 C ATOM 72 N GLN A 3 0.710 -3.585 0.690 0.00 0.00 -0.302 N ATOM 73 H GLN A 3 0.374 -2.734 1.144 0.00 0.00 +0.150 HD ATOM 74 O ALA A 2 0.253 -4.881 -1.171 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 CA GLN A 3 2.164 -3.767 0.736 0.00 0.00 +0.159 C BRANCH 75 76 ATOM 76 C GLN A 3 2.842 -2.750 -0.211 0.00 0.00 +0.234 C ATOM 77 N LEU A 4 4.191 -2.547 -0.160 0.00 0.00 -0.302 N ATOM 78 H LEU A 4 4.486 -1.881 -0.863 0.00 0.00 +0.150 HD ATOM 79 O GLN A 3 2.216 -2.075 -1.029 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 CA LEU A 4 5.140 -2.848 0.924 0.00 0.00 +0.159 C BRANCH 80 81 ATOM 81 C LEU A 4 5.310 -1.661 1.900 0.00 0.00 +0.234 C ATOM 82 N THR A 5 5.239 -0.405 1.331 0.00 0.00 -0.300 N ATOM 83 H THR A 5 4.918 -0.311 0.377 0.00 0.00 +0.150 HD ATOM 84 O LEU A 4 5.653 -1.844 3.067 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 CA THR A 5 6.019 0.700 1.891 0.00 0.00 +0.187 C BRANCH 85 86 ATOM 86 C THR A 5 5.135 1.929 2.145 0.00 0.00 +0.237 C ATOM 87 N UNK A 6 5.562 2.693 3.205 0.00 0.00 -0.300 N ATOM 88 H UNK A 6 6.180 2.279 3.903 0.00 0.00 +0.150 HD ATOM 89 O THR A 5 4.208 2.265 1.408 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 C UNK A 6 5.005 3.998 3.548 0.00 0.00 +0.184 C BRANCH 90 91 ATOM 91 C UNK A 6 5.948 4.612 4.608 0.00 0.00 +0.233 C ATOM 92 O UNK A 6 6.983 4.062 4.982 0.00 0.00 -0.274 OA ATOM 93 N UNK A 6 5.585 5.830 5.105 0.00 0.00 -0.328 N ATOM 94 H UNK A 6 6.135 6.229 5.853 0.00 0.00 +0.145 HD ATOM 95 H UNK A 6 4.645 6.191 4.950 0.00 0.00 +0.145 HD ENDBRANCH 90 91 BRANCH 90 96 ATOM 96 C UNK A 6 3.583 3.921 4.107 0.00 0.00 +0.187 C BRANCH 96 97 ATOM 97 O UNK A 6 2.954 5.206 4.072 0.00 0.00 -0.393 OA ATOM 98 H UNK A 6 2.483 5.241 3.207 0.00 0.00 +0.209 HD ENDBRANCH 96 97 ENDBRANCH 90 96 ENDBRANCH 87 90 ENDBRANCH 85 86 BRANCH 85 99 ATOM 99 CB THR A 5 7.175 1.068 0.917 0.00 0.00 +0.141 C ATOM 100 CG2 THR A 5 8.137 2.122 1.455 0.00 0.00 +0.040 C BRANCH 99 101 ATOM 101 OG1 THR A 5 7.916 -0.119 0.580 0.00 0.00 -0.390 OA ATOM 102 HG1 THR A 5 8.865 0.058 0.680 0.00 0.00 +0.210 HD ENDBRANCH 99 101 ENDBRANCH 85 99 ENDBRANCH 82 85 ENDBRANCH 80 81 BRANCH 80 103 ATOM 103 CB LEU A 4 6.525 -3.163 0.321 0.00 0.00 +0.034 C BRANCH 103 104 ATOM 104 CG LEU A 4 6.609 -4.550 -0.335 0.00 0.00 -0.015 C ATOM 105 CD2 LEU A 4 7.737 -4.575 -1.369 0.00 0.00 +0.007 C ATOM 106 CD1 LEU A 4 6.857 -5.637 0.715 0.00 0.00 +0.007 C ENDBRANCH 103 104 ENDBRANCH 80 103 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 107 ATOM 107 CB GLN A 3 2.639 -5.208 0.510 0.00 0.00 +0.041 C BRANCH 107 108 ATOM 108 CG GLN A 3 1.954 -6.211 1.443 0.00 0.00 +0.098 C BRANCH 108 109 ATOM 109 CD GLN A 3 2.848 -7.374 1.828 0.00 0.00 +0.211 C ATOM 110 OE1 GLN A 3 4.067 -7.391 1.712 0.00 0.00 -0.276 OA ATOM 111 NE2 GLN A 3 2.196 -8.412 2.426 0.00 0.00 -0.329 N ATOM 112 HE21 GLN A 3 1.272 -8.293 2.818 0.00 0.00 +0.145 HD ATOM 113 HE22 GLN A 3 2.782 -9.152 2.801 0.00 0.00 +0.145 HD ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 75 107 ENDBRANCH 72 75 ENDBRANCH 69 71 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 114 ATOM 114 C UNK A 1 -3.627 -4.962 -3.869 0.00 0.00 +0.069 C BRANCH 114 115 ATOM 115 C UNK A 1 -2.730 -6.122 -3.550 0.00 0.00 -0.020 A ATOM 116 C UNK A 1 -3.107 -7.256 -2.742 0.00 0.00 +0.003 A ATOM 117 C UNK A 1 -1.998 -8.090 -2.637 0.00 0.00 +0.047 A ATOM 118 C UNK A 1 -2.008 -9.284 -1.900 0.00 0.00 +0.026 A ATOM 119 C UNK A 1 -3.197 -9.634 -1.254 0.00 0.00 +0.002 A ATOM 120 C UNK A 1 -4.325 -8.823 -1.339 0.00 0.00 +0.001 A ATOM 121 N UNK A 1 -0.983 -7.499 -3.354 0.00 0.00 -0.360 N ATOM 122 H UNK A 1 -0.040 -7.875 -3.408 0.00 0.00 +0.165 HD ATOM 123 C UNK A 1 -4.298 -7.637 -2.083 0.00 0.00 +0.010 A ATOM 124 C UNK A 1 -1.406 -6.318 -3.897 0.00 0.00 +0.087 A ENDBRANCH 114 115 ENDBRANCH 64 114 ENDBRANCH 61 64 ENDBRANCH 1 60 BRANCH 1 125 ATOM 125 C UNK A 1 -3.707 -0.460 -6.232 0.00 0.00 +0.032 C BRANCH 125 126 ATOM 126 C UNK A 1 -4.664 0.670 -5.855 0.00 0.00 +0.004 C BRANCH 126 127 ATOM 127 C UNK A 1 -5.537 1.170 -7.009 0.00 0.00 +0.019 C BRANCH 127 128 ATOM 128 C UNK A 1 -6.440 0.129 -7.666 0.00 0.00 +0.104 C BRANCH 128 131 ATOM 129 C UNK A 1 -8.829 1.208 -6.161 0.00 0.00 +0.109 C ATOM 130 C UNK A 1 -8.347 -0.212 -6.020 0.00 0.00 +0.210 C ATOM 131 N UNK A 1 -7.253 -0.618 -6.725 0.00 0.00 -0.316 N ATOM 132 H UNK A 1 -7.013 -1.588 -6.555 0.00 0.00 +0.149 HD ATOM 133 O UNK A 1 -8.889 -1.001 -5.249 0.00 0.00 -0.276 OA ENDBRANCH 128 131 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 1 125 TORSDOF 52