REMARK Name = BDB048397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA THR A 5 0.840 0.024 1.382 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C GLU A 4 -1.440 0.442 0.501 0.00 0.00 +0.234 C ATOM 3 N THR A 5 -0.590 -0.293 1.299 0.00 0.00 -0.300 N ATOM 4 H THR A 5 -0.862 -1.243 1.536 0.00 0.00 +0.150 HD ATOM 5 O GLU A 4 -1.119 1.510 -0.017 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA GLU A 4 -2.834 -0.186 0.313 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C PRO A 3 -4.861 1.244 0.376 0.00 0.00 +0.234 C ATOM 8 N GLU A 4 -3.720 0.821 -0.264 0.00 0.00 -0.302 N ATOM 9 H GLU A 4 -3.332 1.384 -1.014 0.00 0.00 +0.150 HD ATOM 10 O PRO A 3 -5.227 0.803 1.471 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C ASP A 2 -7.840 1.229 -0.107 0.00 0.00 +0.237 C ATOM 12 N PRO A 3 -7.026 2.314 0.128 0.00 0.00 -0.288 N ATOM 13 CA PRO A 3 -5.657 2.324 -0.382 0.00 0.00 +0.162 C ATOM 14 CB PRO A 3 -5.128 3.720 -0.052 0.00 0.00 +0.033 C ATOM 15 CG PRO A 3 -6.391 4.560 0.101 0.00 0.00 +0.021 C ATOM 16 CD PRO A 3 -7.386 3.590 0.721 0.00 0.00 +0.109 C ATOM 17 O ASP A 2 -7.508 0.337 -0.891 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 CA ASP A 2 -9.103 1.092 0.752 0.00 0.00 +0.170 C BRANCH 18 20 ATOM 19 C LEU A 1 -11.358 0.129 0.383 0.00 0.00 +0.234 C ATOM 20 N ASP A 2 -10.026 0.197 0.066 0.00 0.00 -0.302 N ATOM 21 H ASP A 2 -9.610 -0.536 -0.504 0.00 0.00 +0.150 HD ATOM 22 O LEU A 1 -11.875 0.869 1.222 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 CA LEU A 1 -12.158 -0.922 -0.404 0.00 0.00 +0.159 C BRANCH 23 26 ATOM 24 C UNK A 0 -15.499 -2.197 0.862 0.00 0.00 +0.109 C ATOM 25 C UNK A 0 -14.243 -2.184 0.036 0.00 0.00 +0.211 C ATOM 26 N LEU A 1 -13.476 -1.058 0.200 0.00 0.00 -0.304 N ATOM 27 H LEU A 1 -13.700 -0.395 0.937 0.00 0.00 +0.149 HD ATOM 28 O UNK A 0 -13.940 -3.110 -0.706 0.00 0.00 -0.276 OA ENDBRANCH 23 26 BRANCH 23 29 ATOM 29 CB LEU A 1 -12.197 -0.662 -1.921 0.00 0.00 +0.034 C BRANCH 29 30 ATOM 30 CG LEU A 1 -12.772 0.669 -2.461 0.00 0.00 -0.015 C ATOM 31 CD2 LEU A 1 -14.179 0.993 -1.965 0.00 0.00 +0.007 C ATOM 32 CD1 LEU A 1 -11.845 1.866 -2.248 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 33 ATOM 33 CB ASP A 2 -8.714 0.624 2.155 0.00 0.00 +0.152 C BRANCH 33 34 ATOM 34 CG ASP A 2 -8.252 -0.811 2.183 0.00 0.00 +0.307 C ATOM 35 OD1 ASP A 2 -9.008 -1.772 2.155 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 OD2 ASP A 2 -6.918 -0.988 2.243 0.00 0.00 -0.481 OA ATOM 37 HD2 ASP A 2 -6.351 -0.186 2.118 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 18 33 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 38 ATOM 38 CB GLU A 4 -2.746 -1.427 -0.590 0.00 0.00 +0.043 C BRANCH 38 39 ATOM 39 CG GLU A 4 -4.090 -2.122 -0.830 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 CD GLU A 4 -4.742 -2.554 0.456 0.00 0.00 +0.305 C ATOM 41 OE1 GLU A 4 -4.180 -2.698 1.529 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 OE2 GLU A 4 -6.064 -2.745 0.306 0.00 0.00 -0.481 OA ATOM 43 HE2 GLU A 4 -6.446 -2.772 1.216 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 6 38 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 44 ATOM 44 C THR A 5 1.584 -1.282 1.007 0.00 0.00 +0.236 C ATOM 45 N GLY A 6 2.472 -1.787 1.934 0.00 0.00 -0.305 N ATOM 46 H GLY A 6 2.290 -1.522 2.902 0.00 0.00 +0.149 HD ATOM 47 O THR A 5 1.351 -1.860 -0.055 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 CA GLY A 6 3.029 -3.126 1.756 0.00 0.00 +0.200 C BRANCH 48 49 ATOM 49 C GLY A 6 4.193 -3.224 0.761 0.00 0.00 +0.231 C ATOM 50 N GLU A 7 4.571 -2.030 0.187 0.00 0.00 -0.303 N ATOM 51 H GLU A 7 4.321 -1.214 0.732 0.00 0.00 +0.149 HD ATOM 52 O GLY A 6 4.748 -4.293 0.522 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 CA GLU A 7 5.772 -1.934 -0.631 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 C GLU A 7 6.944 -1.547 0.292 0.00 0.00 +0.234 C ATOM 55 N TYR A 8 8.190 -1.823 -0.229 0.00 0.00 -0.302 N ATOM 56 H TYR A 8 8.243 -1.986 -1.230 0.00 0.00 +0.150 HD ATOM 57 O GLU A 7 6.782 -0.985 1.376 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 CA TYR A 8 9.396 -1.278 0.386 0.00 0.00 +0.163 C BRANCH 58 59 ATOM 59 C TYR A 8 9.616 0.160 -0.140 0.00 0.00 +0.234 C ATOM 60 N LEU A 9 10.461 0.932 0.634 0.00 0.00 -0.301 N ATOM 61 H LEU A 9 11.095 0.443 1.259 0.00 0.00 +0.150 HD ATOM 62 O TYR A 8 9.074 0.591 -1.157 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 CA LEU A 9 10.890 2.256 0.196 0.00 0.00 +0.182 C BRANCH 63 64 ATOM 64 C LEU A 9 12.276 2.173 -0.458 0.00 0.00 +0.325 C ATOM 65 O LEU A 9 13.074 1.264 -0.263 0.00 0.00 -0.249 OA BRANCH 64 66 ATOM 66 OXT LEU A 9 12.563 3.216 -1.272 0.00 0.00 -0.479 OA ATOM 67 HXT LEU A 9 11.834 3.857 -1.385 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 BRANCH 63 68 ATOM 68 CB LEU A 9 10.823 3.303 1.319 0.00 0.00 +0.036 C BRANCH 68 69 ATOM 69 CG LEU A 9 11.351 2.903 2.715 0.00 0.00 -0.015 C ATOM 70 CD2 LEU A 9 12.838 2.551 2.728 0.00 0.00 +0.007 C ATOM 71 CD1 LEU A 9 11.095 4.048 3.701 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 63 68 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 72 ATOM 72 CB TYR A 8 10.625 -2.175 0.159 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 CG TYR A 8 10.942 -2.470 -1.291 0.00 0.00 -0.045 A ATOM 74 CD2 TYR A 8 10.339 -3.557 -1.942 0.00 0.00 +0.007 A ATOM 75 CE2 TYR A 8 10.601 -3.811 -3.289 0.00 0.00 +0.045 A ATOM 76 CZ TYR A 8 11.477 -2.990 -3.985 0.00 0.00 +0.117 A ATOM 77 CE1 TYR A 8 12.099 -1.917 -3.356 0.00 0.00 +0.045 A ATOM 78 CD1 TYR A 8 11.829 -1.658 -2.010 0.00 0.00 +0.007 A BRANCH 76 79 ATOM 79 OH TYR A 8 11.708 -3.272 -5.298 0.00 0.00 -0.507 OA ATOM 80 HH TYR A 8 12.352 -2.634 -5.645 0.00 0.00 +0.292 HD ENDBRANCH 76 79 ENDBRANCH 72 73 ENDBRANCH 58 72 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 81 ATOM 81 CB GLU A 7 5.598 -0.850 -1.707 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 CG GLU A 7 4.626 -1.259 -2.812 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 CD GLU A 7 5.305 -2.155 -3.817 0.00 0.00 +0.305 C ATOM 84 OE1 GLU A 7 5.476 -3.354 -3.657 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 OE2 GLU A 7 5.771 -1.497 -4.901 0.00 0.00 -0.481 OA ATOM 86 HE2 GLU A 7 5.607 -0.536 -4.892 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 53 81 ENDBRANCH 50 53 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 1 44 BRANCH 1 87 ATOM 87 CB THR A 5 1.219 0.630 2.745 0.00 0.00 +0.141 C ATOM 88 CG2 THR A 5 0.530 1.963 3.024 0.00 0.00 +0.040 C BRANCH 87 89 ATOM 89 OG1 THR A 5 0.905 -0.292 3.798 0.00 0.00 -0.390 OA ATOM 90 HG1 THR A 5 -0.067 -0.292 3.896 0.00 0.00 +0.210 HD ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 38