REMARK Name = BDB006769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -1.063 -0.528 -0.690 0.00 0.00 -0.281 N ATOM 2 H UNK A 0 -1.242 -1.414 -0.226 0.00 0.00 +0.155 HD ATOM 3 C UNK A 0 -2.050 0.012 -1.500 0.00 0.00 +0.235 C ATOM 4 O UNK A 0 -1.962 1.069 -2.115 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C UNK A 0 0.963 -0.706 0.585 0.00 0.00 +0.142 A ATOM 6 C UNK A 0 0.194 0.018 -0.353 0.00 0.00 +0.076 A ATOM 7 C UNK A 0 0.692 1.208 -0.882 0.00 0.00 +0.028 A ATOM 8 C UNK A 0 1.947 1.679 -0.487 0.00 0.00 +0.017 A ATOM 9 C UNK A 0 2.715 0.967 0.442 0.00 0.00 +0.063 A ATOM 10 C UNK A 0 2.219 -0.232 0.976 0.00 0.00 +0.062 A BRANCH 5 12 ATOM 11 C UNK A 0 1.035 -2.534 2.122 0.00 0.00 +0.277 C ATOM 12 O UNK A 0 0.380 -1.865 1.049 0.00 0.00 -0.493 OA ENDBRANCH 5 12 BRANCH 9 13 ATOM 13 C UNK A 0 4.045 1.520 0.821 0.00 0.00 +0.342 C ATOM 14 O UNK A 0 4.541 2.500 0.290 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O UNK A 0 4.588 0.793 1.824 0.00 0.00 -0.424 OA BRANCH 15 16 ATOM 16 C UNK A 0 5.886 1.232 2.247 0.00 0.00 +0.474 C BRANCH 16 17 ATOM 17 O UNK A 0 6.896 0.624 1.446 0.00 0.00 -0.413 OA BRANCH 17 18 ATOM 18 C UNK A 0 8.146 0.933 1.855 0.00 0.00 +0.404 C ATOM 19 N GLU A 1 9.049 0.339 1.026 0.00 0.00 -0.268 N ATOM 20 H GLU A 1 8.653 0.048 0.141 0.00 0.00 +0.153 HD ATOM 21 O UNK A 0 8.423 1.647 2.806 0.00 0.00 -0.226 OA BRANCH 19 22 ATOM 22 CA GLU A 1 10.466 0.690 1.084 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C GLU A 1 10.654 1.958 0.251 0.00 0.00 +0.325 C ATOM 24 O GLU A 1 10.027 2.269 -0.750 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 OXT GLU A 1 11.659 2.741 0.693 0.00 0.00 -0.479 OA ATOM 26 HXT GLU A 1 11.606 3.537 0.123 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 CB GLU A 1 11.310 -0.458 0.513 0.00 0.00 +0.045 C BRANCH 27 28 ATOM 28 CG GLU A 1 12.818 -0.299 0.728 0.00 0.00 +0.123 C BRANCH 28 29 ATOM 29 CD GLU A 1 13.218 -0.423 2.179 0.00 0.00 +0.305 C ATOM 30 OE1 GLU A 1 12.490 -0.824 3.073 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 OE2 GLU A 1 14.504 -0.068 2.397 0.00 0.00 -0.481 OA ATOM 32 HE2 GLU A 1 14.978 0.232 1.599 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 6 BRANCH 3 33 ATOM 33 C UNK A 0 -3.320 -0.881 -1.530 0.00 0.00 +0.150 C ATOM 34 C UNK A 0 -4.027 -0.870 -0.147 0.00 0.00 +0.074 C ATOM 35 C UNK A 0 -5.546 -0.754 -0.489 0.00 0.00 +0.109 C ATOM 36 C UNK A 0 -5.455 0.157 -1.761 0.00 0.00 +0.080 C ATOM 37 N UNK A 0 -4.305 -0.375 -2.524 0.00 0.00 -0.300 NA ATOM 38 H UNK A 0 -4.594 -1.130 -3.147 0.00 0.00 +0.123 HD BRANCH 34 39 ATOM 39 C UNK A 0 -3.629 -1.976 0.823 0.00 0.00 -0.004 A ATOM 40 C UNK A 0 -3.450 -1.661 2.181 0.00 0.00 +0.145 A ATOM 41 F UNK A 0 -3.643 -0.397 2.588 0.00 0.00 -0.204 F ATOM 42 C UNK A 0 -3.070 -2.631 3.110 0.00 0.00 +0.076 A ATOM 43 CL UNK A 0 -2.837 -2.219 4.764 0.00 0.00 -0.081 Cl ATOM 44 C UNK A 0 -2.870 -3.946 2.699 0.00 0.00 +0.023 A ATOM 45 C UNK A 0 -3.052 -4.282 1.358 0.00 0.00 +0.002 A ATOM 46 C UNK A 0 -3.428 -3.308 0.428 0.00 0.00 +0.007 A ENDBRANCH 34 39 BRANCH 35 47 ATOM 47 C UNK A 0 -6.367 -0.141 0.662 0.00 0.00 +0.010 A ATOM 48 C UNK A 0 -6.108 1.159 1.134 0.00 0.00 +0.130 A ATOM 49 F UNK A 0 -5.128 1.891 0.590 0.00 0.00 -0.205 F ATOM 50 C UNK A 0 -6.827 1.735 2.179 0.00 0.00 +0.058 A ATOM 51 C UNK A 0 -7.837 1.010 2.792 0.00 0.00 +0.044 A ATOM 52 CL UNK A 0 -8.733 1.705 4.083 0.00 0.00 -0.083 Cl ATOM 53 C UNK A 0 -8.123 -0.283 2.366 0.00 0.00 +0.020 A ATOM 54 C UNK A 0 -7.395 -0.854 1.314 0.00 0.00 +0.009 A ENDBRANCH 35 47 BRANCH 35 55 ATOM 55 C UNK A 0 -6.068 -2.086 -0.915 0.00 0.00 +0.076 C ATOM 56 N UNK A 0 -6.452 -3.127 -1.257 0.00 0.00 -0.196 NA ENDBRANCH 35 55 BRANCH 36 57 ATOM 57 C UNK A 0 -6.752 0.241 -2.597 0.00 0.00 +0.026 C BRANCH 57 58 ATOM 58 C UNK A 0 -6.864 1.398 -3.634 0.00 0.00 -0.036 C ATOM 59 C UNK A 0 -6.839 2.769 -2.936 0.00 0.00 +0.010 C ATOM 60 C UNK A 0 -8.220 1.252 -4.357 0.00 0.00 +0.010 C ATOM 61 C UNK A 0 -5.750 1.350 -4.691 0.00 0.00 +0.010 C ENDBRANCH 57 58 ENDBRANCH 36 57 ENDBRANCH 3 33 TORSDOF 20