REMARK Name = BDB050979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 5 0.445 0.195 1.932 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C GLU A 5 -1.027 -0.224 1.736 0.00 0.00 +0.234 C ATOM 3 N THR A 6 -1.974 0.660 2.191 0.00 0.00 -0.300 N ATOM 4 H THR A 6 -1.720 1.633 2.337 0.00 0.00 +0.150 HD ATOM 5 O GLU A 5 -1.331 -1.301 1.214 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA THR A 6 -3.376 0.472 1.828 0.00 0.00 +0.187 C BRANCH 6 7 ATOM 7 C THR A 6 -3.565 0.943 0.371 0.00 0.00 +0.236 C ATOM 8 N GLY A 7 -4.571 0.282 -0.313 0.00 0.00 -0.305 N ATOM 9 H GLY A 7 -4.753 -0.673 -0.024 0.00 0.00 +0.149 HD ATOM 10 O THR A 6 -2.895 1.838 -0.141 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA GLY A 7 -4.746 0.550 -1.737 0.00 0.00 +0.200 C BRANCH 11 12 ATOM 12 C GLY A 7 -5.963 -0.171 -2.325 0.00 0.00 +0.231 C ATOM 13 N GLU A 8 -6.861 -0.632 -1.383 0.00 0.00 -0.303 N ATOM 14 H GLU A 8 -6.851 -0.113 -0.508 0.00 0.00 +0.149 HD ATOM 15 O GLY A 7 -6.138 -0.289 -3.533 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA GLU A 8 -8.177 -1.136 -1.773 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C GLU A 8 -9.221 -0.133 -1.247 0.00 0.00 +0.234 C ATOM 18 N PHE A 9 -10.472 -0.262 -1.794 0.00 0.00 -0.302 N ATOM 19 H PHE A 9 -10.682 -1.013 -2.448 0.00 0.00 +0.150 HD ATOM 20 O GLU A 8 -8.954 0.696 -0.377 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA PHE A 9 -11.608 0.556 -1.364 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 C PHE A 9 -12.875 -0.217 -1.785 0.00 0.00 +0.234 C ATOM 23 N LEU A 10 -14.069 0.298 -1.351 0.00 0.00 -0.301 N ATOM 24 H LEU A 10 -14.095 1.167 -0.824 0.00 0.00 +0.150 HD ATOM 25 O PHE A 9 -12.806 -1.250 -2.455 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA LEU A 10 -15.347 -0.347 -1.637 0.00 0.00 +0.182 C BRANCH 26 27 ATOM 27 C LEU A 10 -16.457 0.701 -1.719 0.00 0.00 +0.325 C ATOM 28 O LEU A 10 -16.337 1.899 -1.507 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 OXT LEU A 10 -17.648 0.192 -2.091 0.00 0.00 -0.479 OA ATOM 30 HXT LEU A 10 -18.248 0.968 -2.118 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 CB LEU A 10 -15.662 -1.510 -0.679 0.00 0.00 +0.036 C BRANCH 31 32 ATOM 32 CG LEU A 10 -15.698 -1.262 0.848 0.00 0.00 -0.015 C ATOM 33 CD2 LEU A 10 -16.706 -0.199 1.280 0.00 0.00 +0.007 C ATOM 34 CD1 LEU A 10 -14.325 -0.974 1.456 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 CB PHE A 9 -11.551 1.958 -1.996 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 CG PHE A 9 -12.192 3.022 -1.135 0.00 0.00 -0.045 A ATOM 37 CD2 PHE A 9 -13.384 3.642 -1.529 0.00 0.00 +0.004 A ATOM 38 CE2 PHE A 9 -13.984 4.600 -0.712 0.00 0.00 +0.000 A ATOM 39 CZ PHE A 9 -13.390 4.960 0.497 0.00 0.00 +0.000 A ATOM 40 CE1 PHE A 9 -12.195 4.361 0.890 0.00 0.00 +0.000 A ATOM 41 CD1 PHE A 9 -11.598 3.397 0.078 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 42 ATOM 42 CB GLU A 8 -8.426 -2.524 -1.179 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 CG GLU A 8 -7.530 -3.587 -1.820 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 CD GLU A 8 -7.789 -4.944 -1.230 0.00 0.00 +0.305 C ATOM 45 OE1 GLU A 8 -8.421 -5.197 -0.219 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 OE2 GLU A 8 -7.205 -5.925 -1.943 0.00 0.00 -0.481 OA ATOM 47 HE2 GLU A 8 -7.435 -6.748 -1.464 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 16 42 ENDBRANCH 13 16 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 48 ATOM 48 CB THR A 6 -4.320 1.266 2.755 0.00 0.00 +0.141 C ATOM 49 CG2 THR A 6 -4.526 0.549 4.085 0.00 0.00 +0.040 C BRANCH 48 50 ATOM 50 OG1 THR A 6 -3.763 2.559 3.027 0.00 0.00 -0.390 OA ATOM 51 HG1 THR A 6 -4.422 3.065 3.536 0.00 0.00 +0.210 HD ENDBRANCH 48 50 ENDBRANCH 6 48 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 53 ATOM 52 C PRO A 4 2.577 -1.108 1.863 0.00 0.00 +0.234 C ATOM 53 N GLU A 5 1.262 -0.941 1.511 0.00 0.00 -0.302 N ATOM 54 H GLU A 5 0.776 -1.659 0.978 0.00 0.00 +0.150 HD ATOM 55 O PRO A 4 3.193 -0.296 2.557 0.00 0.00 -0.274 OA BRANCH 52 58 ATOM 56 C ASP A 3 5.466 -1.560 0.912 0.00 0.00 +0.237 C ATOM 57 N PRO A 4 4.636 -2.408 1.610 0.00 0.00 -0.288 N ATOM 58 CA PRO A 4 3.201 -2.420 1.344 0.00 0.00 +0.162 C ATOM 59 CB PRO A 4 2.665 -3.609 2.148 0.00 0.00 +0.033 C ATOM 60 CG PRO A 4 3.891 -4.484 2.377 0.00 0.00 +0.021 C ATOM 61 CD PRO A 4 5.020 -3.475 2.518 0.00 0.00 +0.109 C ATOM 62 O ASP A 3 5.070 -0.936 -0.074 0.00 0.00 -0.274 OA BRANCH 56 63 ATOM 63 CA ASP A 3 6.856 -1.301 1.508 0.00 0.00 +0.170 C BRANCH 63 65 ATOM 64 C LEU A 2 9.114 -0.826 0.639 0.00 0.00 +0.234 C ATOM 65 N ASP A 3 7.751 -0.817 0.465 0.00 0.00 -0.302 N ATOM 66 H ASP A 3 7.344 -0.198 -0.231 0.00 0.00 +0.150 HD ATOM 67 O LEU A 2 9.647 -1.362 1.612 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 CA LEU A 2 9.934 -0.105 -0.449 0.00 0.00 +0.159 C BRANCH 68 70 ATOM 69 C GLN A 1 12.270 0.748 -0.525 0.00 0.00 +0.234 C ATOM 70 N LEU A 2 11.329 -0.114 -0.023 0.00 0.00 -0.302 N ATOM 71 H LEU A 2 11.528 -0.655 0.815 0.00 0.00 +0.150 HD ATOM 72 O GLN A 1 12.054 1.514 -1.464 0.00 0.00 -0.274 OA BRANCH 69 73 ATOM 73 CA GLN A 1 13.628 0.716 0.203 0.00 0.00 +0.159 C BRANCH 73 75 ATOM 74 C UNK A 0 15.945 1.177 -0.533 0.00 0.00 +0.231 C ATOM 75 N GLN A 1 14.599 1.448 -0.604 0.00 0.00 -0.303 N ATOM 76 H GLN A 1 14.226 1.913 -1.429 0.00 0.00 +0.149 HD ATOM 77 O UNK A 0 16.434 0.414 0.300 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C UNK A 0 16.803 1.959 -1.530 0.00 0.00 +0.200 C BRANCH 78 81 ATOM 79 C UNK A 0 19.407 -0.488 -2.738 0.00 0.00 +0.109 C ATOM 80 C UNK A 0 18.173 0.372 -2.795 0.00 0.00 +0.210 C ATOM 81 N UNK A 0 18.050 1.247 -1.740 0.00 0.00 -0.307 N ATOM 82 H UNK A 0 18.552 1.007 -0.893 0.00 0.00 +0.149 HD ATOM 83 O UNK A 0 17.355 0.282 -3.704 0.00 0.00 -0.276 OA ENDBRANCH 78 81 ENDBRANCH 74 78 ENDBRANCH 73 75 BRANCH 73 84 ATOM 84 CB GLN A 1 13.518 1.276 1.628 0.00 0.00 +0.041 C BRANCH 84 85 ATOM 85 CG GLN A 1 12.995 2.715 1.679 0.00 0.00 +0.098 C BRANCH 85 86 ATOM 86 CD GLN A 1 12.864 3.219 3.100 0.00 0.00 +0.211 C ATOM 87 OE1 GLN A 1 13.260 2.625 4.094 0.00 0.00 -0.276 OA ATOM 88 NE2 GLN A 1 12.270 4.445 3.203 0.00 0.00 -0.329 N ATOM 89 HE21 GLN A 1 11.688 4.806 2.458 0.00 0.00 +0.145 HD ATOM 90 HE22 GLN A 1 12.071 4.764 4.142 0.00 0.00 +0.145 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 73 84 ENDBRANCH 69 73 ENDBRANCH 68 70 BRANCH 68 91 ATOM 91 CB LEU A 2 9.721 -0.662 -1.866 0.00 0.00 +0.034 C BRANCH 91 92 ATOM 92 CG LEU A 2 10.432 -1.988 -2.212 0.00 0.00 -0.015 C ATOM 93 CD2 LEU A 2 10.211 -2.306 -3.694 0.00 0.00 +0.007 C ATOM 94 CD1 LEU A 2 9.962 -3.169 -1.364 0.00 0.00 +0.007 C ENDBRANCH 91 92 ENDBRANCH 68 91 ENDBRANCH 64 68 ENDBRANCH 63 65 BRANCH 63 95 ATOM 95 CB ASP A 3 6.711 -0.336 2.689 0.00 0.00 +0.152 C BRANCH 95 96 ATOM 96 CG ASP A 3 6.415 1.071 2.237 0.00 0.00 +0.307 C ATOM 97 OD1 ASP A 3 7.287 1.844 1.858 0.00 0.00 -0.251 OA BRANCH 96 98 ATOM 98 OD2 ASP A 3 5.116 1.422 2.256 0.00 0.00 -0.481 OA ATOM 99 HD2 ASP A 3 4.458 0.724 2.501 0.00 0.00 +0.295 HD ENDBRANCH 96 98 ENDBRANCH 95 96 ENDBRANCH 63 95 ENDBRANCH 56 63 ENDBRANCH 52 58 ENDBRANCH 1 53 BRANCH 1 100 ATOM 100 CB GLU A 5 0.801 1.484 1.182 0.00 0.00 +0.043 C BRANCH 100 101 ATOM 101 CG GLU A 5 0.692 1.363 -0.340 0.00 0.00 +0.123 C BRANCH 101 102 ATOM 102 CD GLU A 5 0.925 2.691 -1.009 0.00 0.00 +0.305 C ATOM 103 OE1 GLU A 5 1.079 3.774 -0.471 0.00 0.00 -0.251 OA BRANCH 102 104 ATOM 104 OE2 GLU A 5 0.945 2.582 -2.352 0.00 0.00 -0.481 OA ATOM 105 HE2 GLU A 5 1.093 3.501 -2.656 0.00 0.00 +0.295 HD ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 1 100 TORSDOF 44