REMARK Name = BDB044538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.966 0.937 -1.807 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 0 2.077 0.187 -1.222 0.00 0.00 -0.302 N ATOM 3 H UNK A 0 1.877 -0.768 -0.941 0.00 0.00 +0.150 HD ATOM 4 C UNK A 0 3.200 0.825 -0.751 0.00 0.00 +0.234 C ATOM 5 O UNK A 0 3.379 2.035 -0.899 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 0 4.232 -0.073 -0.033 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N UNK A 0 5.416 0.758 0.203 0.00 0.00 -0.302 N ATOM 8 H UNK A 0 5.199 1.644 0.647 0.00 0.00 +0.150 HD ATOM 9 C UNK A 0 6.469 0.758 -0.691 0.00 0.00 +0.234 C ATOM 10 O UNK A 0 6.643 -0.123 -1.526 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 0 7.396 1.987 -0.541 0.00 0.00 +0.162 C ATOM 12 N UNK A 0 8.661 1.857 -1.275 0.00 0.00 -0.288 N ATOM 13 C UNK A 0 9.741 1.058 -0.969 0.00 0.00 +0.237 C ATOM 14 O UNK A 0 10.757 1.046 -1.677 0.00 0.00 -0.274 OA ATOM 15 C UNK A 0 8.691 2.752 -2.413 0.00 0.00 +0.109 C ATOM 16 C UNK A 0 7.805 3.901 -1.971 0.00 0.00 +0.021 C ATOM 17 C UNK A 0 6.707 3.209 -1.173 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 C UNK A 0 9.726 0.271 0.355 0.00 0.00 +0.168 C BRANCH 18 19 ATOM 19 N UNK A 0 10.554 -0.919 0.221 0.00 0.00 -0.269 N ATOM 20 H UNK A 0 11.339 -0.909 -0.418 0.00 0.00 +0.153 HD ATOM 21 C UNK A 0 10.508 -1.942 1.108 0.00 0.00 +0.401 C ATOM 22 O UNK A 0 9.676 -2.050 1.996 0.00 0.00 -0.226 OA BRANCH 21 23 ATOM 23 O UNK A 0 11.535 -2.782 0.856 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C UNK A 0 11.765 -3.946 1.693 0.00 0.00 +0.107 C ATOM 25 C UNK A 0 12.003 -3.555 3.157 0.00 0.00 +0.055 C ATOM 26 C UNK A 0 13.050 -4.578 1.137 0.00 0.00 +0.055 C ATOM 27 C UNK A 0 10.623 -4.954 1.547 0.00 0.00 +0.055 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 28 ATOM 28 C UNK A 0 10.189 1.186 1.510 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C UNK A 0 11.653 1.505 1.566 0.00 0.00 +0.038 A ATOM 30 N UNK A 0 12.466 1.706 0.474 0.00 0.00 -0.348 N ATOM 31 H UNK A 0 12.198 1.648 -0.505 0.00 0.00 +0.166 HD ATOM 32 C UNK A 0 13.721 1.989 0.937 0.00 0.00 +0.196 A ATOM 33 N UNK A 0 13.765 1.984 2.248 0.00 0.00 -0.244 NA ATOM 34 C UNK A 0 12.491 1.679 2.650 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 18 28 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 35 ATOM 35 C UNK A 0 3.687 -0.689 1.265 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C UNK A 0 3.367 0.303 2.361 0.00 0.00 -0.045 A ATOM 37 C UNK A 0 4.334 0.624 3.325 0.00 0.00 +0.004 A ATOM 38 C UNK A 0 4.048 1.540 4.340 0.00 0.00 +0.000 A ATOM 39 C UNK A 0 2.793 2.144 4.397 0.00 0.00 +0.000 A ATOM 40 C UNK A 0 1.827 1.835 3.440 0.00 0.00 +0.000 A ATOM 41 C UNK A 0 2.108 0.914 2.430 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 6 35 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 44 ATOM 42 N UNK A 0 -1.312 1.440 -1.051 0.00 0.00 -0.308 N ATOM 43 H UNK A 0 -1.213 2.248 -1.660 0.00 0.00 +0.149 HD ATOM 44 C UNK A 0 -0.303 0.505 -1.055 0.00 0.00 +0.234 C ATOM 45 O UNK A 0 -0.408 -0.602 -0.531 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C UNK A 0 -2.664 1.121 -0.594 0.00 0.00 +0.102 C BRANCH 46 47 ATOM 47 C UNK A 0 -3.335 2.383 -0.013 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C UNK A 0 -2.712 2.991 1.268 0.00 0.00 -0.015 C ATOM 49 C UNK A 0 -1.405 3.743 1.016 0.00 0.00 +0.007 C ATOM 50 C UNK A 0 -2.529 1.970 2.389 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 46 47 BRANCH 46 51 ATOM 51 C UNK A 0 -3.444 0.491 -1.792 0.00 0.00 +0.135 C BRANCH 51 52 ATOM 52 O UNK A 0 -3.406 1.390 -2.916 0.00 0.00 -0.390 OA ATOM 53 H UNK A 0 -4.085 2.075 -2.768 0.00 0.00 +0.210 HD ENDBRANCH 51 52 BRANCH 51 54 ATOM 54 C UNK A 0 -4.901 0.113 -1.481 0.00 0.00 +0.046 C BRANCH 54 55 ATOM 55 C UNK A 0 -5.624 -0.570 -2.667 0.00 0.00 +0.080 C BRANCH 55 58 ATOM 56 N HIS A 1 -7.697 -1.040 -1.418 0.00 0.00 -0.304 N ATOM 57 H HIS A 1 -7.126 -1.516 -0.724 0.00 0.00 +0.149 HD ATOM 58 C UNK A 0 -7.134 -0.418 -2.497 0.00 0.00 +0.217 C ATOM 59 O UNK A 0 -7.794 0.267 -3.276 0.00 0.00 -0.275 OA BRANCH 56 60 ATOM 60 CA HIS A 1 -9.132 -0.958 -1.126 0.00 0.00 +0.162 C BRANCH 60 61 ATOM 61 C HIS A 1 -9.279 -1.255 0.384 0.00 0.00 +0.234 C ATOM 62 N HIS A 1 -10.437 -0.801 0.972 0.00 0.00 -0.301 N ATOM 63 H HIS A 1 -11.202 -0.534 0.365 0.00 0.00 +0.150 HD ATOM 64 O HIS A 1 -8.403 -1.850 1.014 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 CA HIS A 1 -10.813 -1.218 2.332 0.00 0.00 +0.187 C BRANCH 65 66 ATOM 66 C HIS A 1 -11.750 -2.415 2.186 0.00 0.00 +0.326 C ATOM 67 O HIS A 1 -12.662 -2.509 1.377 0.00 0.00 -0.249 OA BRANCH 66 68 ATOM 68 OXT HIS A 1 -11.498 -3.404 3.066 0.00 0.00 -0.479 OA ATOM 69 HXT HIS A 1 -12.176 -4.088 2.891 0.00 0.00 +0.295 HD ENDBRANCH 66 68 ENDBRANCH 65 66 BRANCH 65 70 ATOM 70 CB HIS A 1 -11.529 -0.071 3.061 0.00 0.00 +0.088 C BRANCH 70 71 ATOM 71 CG HIS A 1 -11.820 -0.380 4.488 0.00 0.00 +0.038 A ATOM 72 ND1 HIS A 1 -10.885 -0.302 5.490 0.00 0.00 -0.348 N ATOM 73 HD1 HIS A 1 -9.916 -0.030 5.399 0.00 0.00 +0.166 HD ATOM 74 CE1 HIS A 1 -11.496 -0.676 6.655 0.00 0.00 +0.196 A ATOM 75 NE2 HIS A 1 -12.758 -0.977 6.459 0.00 0.00 -0.244 NA ATOM 76 CD2 HIS A 1 -12.974 -0.792 5.119 0.00 0.00 +0.133 A ENDBRANCH 70 71 ENDBRANCH 65 70 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 77 ATOM 77 CB HIS A 1 -9.939 -1.909 -2.047 0.00 0.00 +0.015 C ATOM 78 CG2 HIS A 1 -9.711 -3.388 -1.701 0.00 0.00 +0.010 C BRANCH 77 80 ATOM 79 CD1 HIS A 1 -11.813 -0.218 -2.547 0.00 0.00 +0.004 C ATOM 80 CG1 HIS A 1 -11.455 -1.632 -2.111 0.00 0.00 +0.002 C ENDBRANCH 77 80 ENDBRANCH 60 77 ENDBRANCH 56 60 ENDBRANCH 55 58 BRANCH 55 81 ATOM 81 C UNK A 0 -5.139 -2.006 -3.005 0.00 0.00 -0.005 C ATOM 82 C UNK A 0 -5.910 -2.590 -4.196 0.00 0.00 +0.008 C ATOM 83 C UNK A 0 -5.145 -3.008 -1.847 0.00 0.00 +0.008 C ENDBRANCH 55 81 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 46 51 ENDBRANCH 42 46 ENDBRANCH 1 44 BRANCH 1 84 ATOM 84 C UNK A 0 0.815 0.628 -3.303 0.00 0.00 +0.086 C BRANCH 84 85 ATOM 85 C UNK A 0 0.249 1.776 -4.069 0.00 0.00 +0.038 A ATOM 86 N UNK A 0 -1.079 1.901 -4.401 0.00 0.00 -0.348 N ATOM 87 H UNK A 0 -1.844 1.287 -4.139 0.00 0.00 +0.166 HD ATOM 88 C UNK A 0 -1.221 3.071 -5.097 0.00 0.00 +0.196 A ATOM 89 N UNK A 0 -0.076 3.701 -5.220 0.00 0.00 -0.244 NA ATOM 90 C UNK A 0 0.847 2.903 -4.598 0.00 0.00 +0.133 A ENDBRANCH 84 85 ENDBRANCH 1 84 TORSDOF 33