REMARK Name = BDB063508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C ASN A 4 -0.862 -2.757 -1.292 0.00 0.00 +0.234 C ATOM 2 N VAL A 5 0.508 -2.653 -1.383 0.00 0.00 -0.302 N ATOM 3 H VAL A 5 0.961 -2.012 -0.734 0.00 0.00 +0.150 HD ATOM 4 O ASN A 4 -1.494 -3.731 -1.702 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA ASN A 4 -1.599 -1.539 -0.686 0.00 0.00 +0.168 C BRANCH 5 7 ATOM 6 C LEU A 3 -4.012 -0.909 -0.682 0.00 0.00 +0.234 C ATOM 7 N ASN A 4 -3.029 -1.873 -0.758 0.00 0.00 -0.302 N ATOM 8 H ASN A 4 -3.228 -2.739 -1.262 0.00 0.00 +0.150 HD ATOM 9 O LEU A 3 -3.771 0.230 -0.297 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA LEU A 3 -5.418 -1.409 -1.096 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 N LEU A 3 -6.449 -0.771 -0.267 0.00 0.00 -0.302 N ATOM 12 H LEU A 3 -6.464 -1.072 0.701 0.00 0.00 +0.150 HD ATOM 13 C PHE A 2 -6.904 0.519 -0.471 0.00 0.00 +0.234 C ATOM 14 O PHE A 2 -6.609 1.216 -1.440 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 CA PHE A 2 -7.903 1.000 0.601 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 N PHE A 2 -7.600 2.390 0.894 0.00 0.00 -0.302 N ATOM 17 H PHE A 2 -7.660 3.067 0.129 0.00 0.00 +0.150 HD ATOM 18 C CYS A 1 -6.630 2.716 1.819 0.00 0.00 +0.231 C ATOM 19 O CYS A 1 -6.163 1.916 2.628 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 CA CYS A 1 -6.230 4.203 1.791 0.00 0.00 +0.147 C BRANCH 20 21 ATOM 21 N CYS A 1 -6.431 4.756 0.424 0.00 0.00 -0.319 NA ATOM 22 H1 CYS A 1 -6.209 5.751 0.436 0.00 0.00 +0.119 HD ATOM 23 H2 CYS A 1 -5.748 4.318 -0.200 0.00 0.00 +0.119 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB CYS A 1 -6.979 4.963 2.900 0.00 0.00 +0.093 C BRANCH 24 25 ATOM 25 SG CYS A 1 -8.762 5.253 2.598 0.00 0.00 -0.176 S ATOM 26 HG CYS A 1 -9.093 3.965 2.415 0.00 0.00 +0.102 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 CB PHE A 2 -9.320 0.812 0.043 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 CG PHE A 2 -10.389 1.045 1.085 0.00 0.00 -0.045 A ATOM 29 CD2 PHE A 2 -10.679 0.057 2.036 0.00 0.00 +0.004 A ATOM 30 CE2 PHE A 2 -11.647 0.282 3.016 0.00 0.00 +0.000 A ATOM 31 CZ PHE A 2 -12.335 1.494 3.053 0.00 0.00 +0.000 A ATOM 32 CE1 PHE A 2 -12.056 2.481 2.109 0.00 0.00 +0.000 A ATOM 33 CD1 PHE A 2 -11.087 2.259 1.130 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 15 27 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 34 ATOM 34 CB LEU A 3 -5.665 -1.278 -2.610 0.00 0.00 +0.034 C BRANCH 34 36 ATOM 35 CD1 LEU A 3 -5.157 -1.915 -4.990 0.00 0.00 +0.007 C ATOM 36 CG LEU A 3 -4.894 -2.261 -3.516 0.00 0.00 -0.015 C ATOM 37 CD2 LEU A 3 -5.272 -3.720 -3.264 0.00 0.00 +0.007 C ENDBRANCH 34 36 ENDBRANCH 10 34 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 38 ATOM 38 CB ASN A 4 -1.142 -1.166 0.720 0.00 0.00 +0.127 C BRANCH 38 39 ATOM 39 CG ASN A 4 -0.777 -2.372 1.547 0.00 0.00 +0.213 C ATOM 40 OD1 ASN A 4 0.385 -2.664 1.807 0.00 0.00 -0.276 OA ATOM 41 ND2 ASN A 4 -1.820 -3.135 1.971 0.00 0.00 -0.329 N ATOM 42 HD21 ASN A 4 -2.769 -2.977 1.665 0.00 0.00 +0.145 HD ATOM 43 HD22 ASN A 4 -1.610 -3.986 2.478 0.00 0.00 +0.145 HD ENDBRANCH 38 39 ENDBRANCH 5 38 ENDBRANCH 1 5 BRANCH 2 44 ATOM 44 CA VAL A 5 1.321 -3.806 -1.812 0.00 0.00 +0.161 C BRANCH 44 45 ATOM 45 C VAL A 5 2.596 -3.808 -0.942 0.00 0.00 +0.234 C ATOM 46 N SER A 6 3.269 -2.604 -0.943 0.00 0.00 -0.301 N ATOM 47 H SER A 6 2.911 -1.818 -1.472 0.00 0.00 +0.150 HD ATOM 48 O VAL A 5 3.000 -4.814 -0.365 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 CA SER A 6 4.507 -2.378 -0.200 0.00 0.00 +0.184 C BRANCH 49 50 ATOM 50 C SER A 6 4.411 -0.960 0.384 0.00 0.00 +0.236 C ATOM 51 N ASN A 7 5.272 -0.694 1.431 0.00 0.00 -0.302 N ATOM 52 H ASN A 7 6.038 -1.347 1.556 0.00 0.00 +0.150 HD ATOM 53 O SER A 6 3.660 -0.109 -0.099 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 CA ASN A 7 5.582 0.700 1.776 0.00 0.00 +0.168 C BRANCH 54 55 ATOM 55 C ASN A 7 6.758 1.100 0.855 0.00 0.00 +0.234 C ATOM 56 N ALA A 8 6.950 2.451 0.679 0.00 0.00 -0.303 N ATOM 57 H ALA A 8 6.529 3.067 1.379 0.00 0.00 +0.149 HD ATOM 58 O ASN A 7 7.499 0.259 0.338 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 CA ALA A 8 8.163 2.925 0.032 0.00 0.00 +0.156 C ATOM 60 CB ALA A 8 7.987 4.332 -0.524 0.00 0.00 +0.038 C BRANCH 59 61 ATOM 61 C ALA A 8 9.318 2.906 1.054 0.00 0.00 +0.234 C ATOM 62 N CYS A 9 10.554 2.663 0.509 0.00 0.00 -0.300 N ATOM 63 H CYS A 9 10.625 2.430 -0.478 0.00 0.00 +0.150 HD ATOM 64 O ALA A 8 9.154 3.121 2.254 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 CA CYS A 9 11.783 2.547 1.303 0.00 0.00 +0.191 C BRANCH 65 66 ATOM 66 C CYS A 9 12.938 2.842 0.352 0.00 0.00 +0.326 C ATOM 67 O CYS A 9 12.909 2.728 -0.866 0.00 0.00 -0.249 OA BRANCH 66 68 ATOM 68 OXT CYS A 9 14.063 3.232 0.980 0.00 0.00 -0.479 OA ATOM 69 HXT CYS A 9 14.711 3.385 0.258 0.00 0.00 +0.295 HD ENDBRANCH 66 68 ENDBRANCH 65 66 BRANCH 65 70 ATOM 70 CB CYS A 9 11.993 1.139 1.882 0.00 0.00 +0.099 C BRANCH 70 71 ATOM 71 SG CYS A 9 11.011 0.765 3.378 0.00 0.00 -0.176 S ATOM 72 HG CYS A 9 10.072 1.716 3.196 0.00 0.00 +0.102 HD ENDBRANCH 70 71 ENDBRANCH 65 70 ENDBRANCH 62 65 ENDBRANCH 59 61 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 73 ATOM 73 CB ASN A 7 5.993 0.805 3.245 0.00 0.00 +0.127 C BRANCH 73 74 ATOM 74 CG ASN A 7 6.057 2.238 3.713 0.00 0.00 +0.213 C ATOM 75 OD1 ASN A 7 5.744 3.200 3.020 0.00 0.00 -0.276 OA ATOM 76 ND2 ASN A 7 6.491 2.399 4.994 0.00 0.00 -0.329 N ATOM 77 HD21 ASN A 7 6.646 3.339 5.331 0.00 0.00 +0.145 HD ATOM 78 HD22 ASN A 7 6.846 1.633 5.551 0.00 0.00 +0.145 HD ENDBRANCH 73 74 ENDBRANCH 54 73 ENDBRANCH 51 54 ENDBRANCH 49 50 BRANCH 49 79 ATOM 79 CB SER A 6 5.741 -2.450 -1.115 0.00 0.00 +0.187 C BRANCH 79 80 ATOM 80 OG SER A 6 5.919 -3.758 -1.648 0.00 0.00 -0.393 OA ATOM 81 H SER A 6 6.696 -3.737 -2.233 0.00 0.00 +0.209 HD ENDBRANCH 79 80 ENDBRANCH 49 79 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 82 ATOM 82 CB VAL A 5 1.689 -3.735 -3.319 0.00 0.00 +0.012 C ATOM 83 CG2 VAL A 5 0.456 -3.621 -4.223 0.00 0.00 +0.009 C ATOM 84 CG1 VAL A 5 2.501 -4.967 -3.744 0.00 0.00 +0.009 C ENDBRANCH 44 82 ENDBRANCH 2 44 TORSDOF 34