REMARK Name = BDB044577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 -1.139 -2.778 -2.281 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N PRO A 1 -2.603 -2.707 -2.251 0.00 0.00 -0.302 N ATOM 3 H PRO A 1 -2.998 -1.868 -2.667 0.00 0.00 +0.150 HD ATOM 4 C PRO A 1 -3.288 -3.189 -1.160 0.00 0.00 +0.234 C ATOM 5 O PRO A 1 -2.709 -3.643 -0.170 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA PRO A 1 -4.830 -3.206 -1.247 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N PRO A 1 -5.359 -2.699 0.021 0.00 0.00 -0.302 N ATOM 8 H PRO A 1 -5.323 -3.356 0.793 0.00 0.00 +0.150 HD ATOM 9 C PRO A 1 -5.477 -1.361 0.328 0.00 0.00 +0.234 C ATOM 10 O PRO A 1 -5.234 -0.462 -0.476 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA PRO A 1 -5.899 -1.100 1.788 0.00 0.00 +0.162 C ATOM 12 N PRO A 1 -6.843 0.009 1.911 0.00 0.00 -0.288 N ATOM 13 C PRO A 1 -8.131 -0.126 1.437 0.00 0.00 +0.237 C ATOM 14 O PRO A 1 -8.479 -1.161 0.857 0.00 0.00 -0.274 OA ATOM 15 CD PRO A 1 -6.370 1.001 2.869 0.00 0.00 +0.109 C ATOM 16 CG PRO A 1 -5.279 0.282 3.648 0.00 0.00 +0.021 C ATOM 17 CB PRO A 1 -4.684 -0.661 2.611 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 CA PRO A 1 -9.110 1.060 1.628 0.00 0.00 +0.165 C BRANCH 18 19 ATOM 19 N PRO A 1 -8.599 2.201 0.860 0.00 0.00 -0.302 N ATOM 20 H PRO A 1 -8.309 2.031 -0.095 0.00 0.00 +0.150 HD ATOM 21 C PRO A 1 -8.309 3.417 1.446 0.00 0.00 +0.231 C ATOM 22 O PRO A 1 -8.451 3.610 2.649 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 CA PRO A 1 -7.831 4.479 0.437 0.00 0.00 +0.140 C ATOM 24 N PRO A 1 -7.197 5.629 1.105 0.00 0.00 -0.306 NA ATOM 25 H PRO A 1 -6.199 5.475 1.235 0.00 0.00 +0.123 HD ATOM 26 CD PRO A 1 -7.477 6.793 0.278 0.00 0.00 +0.081 C ATOM 27 CG PRO A 1 -8.924 6.567 -0.116 0.00 0.00 +0.017 C ATOM 28 CB PRO A 1 -9.003 5.066 -0.353 0.00 0.00 +0.029 C ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 29 ATOM 29 CB PRO A 1 -10.532 0.724 1.138 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 CG PRO A 1 -11.238 -0.271 1.992 0.00 0.00 +0.038 A ATOM 31 ND1 PRO A 1 -11.034 -1.628 1.883 0.00 0.00 -0.348 N ATOM 32 HD1 PRO A 1 -10.368 -2.080 1.263 0.00 0.00 +0.166 HD ATOM 33 CE1 PRO A 1 -11.835 -2.240 2.801 0.00 0.00 +0.196 A ATOM 34 NE2 PRO A 1 -12.537 -1.365 3.486 0.00 0.00 -0.244 NA ATOM 35 CD2 PRO A 1 -12.177 -0.139 2.993 0.00 0.00 +0.133 A ENDBRANCH 29 30 ENDBRANCH 18 29 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 36 ATOM 36 CB PRO A 1 -5.452 -2.639 -2.533 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 CG PRO A 1 -6.918 -2.976 -2.683 0.00 0.00 -0.045 A ATOM 38 CD2 PRO A 1 -7.900 -2.048 -2.311 0.00 0.00 +0.004 A ATOM 39 CE2 PRO A 1 -9.253 -2.360 -2.444 0.00 0.00 +0.000 A ATOM 40 CZ PRO A 1 -9.642 -3.601 -2.947 0.00 0.00 +0.000 A ATOM 41 CE1 PRO A 1 -8.673 -4.534 -3.317 0.00 0.00 +0.000 A ATOM 42 CD1 PRO A 1 -7.319 -4.225 -3.184 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 45 ATOM 43 N PRO A 1 0.247 -1.673 -0.592 0.00 0.00 -0.302 N ATOM 44 H PRO A 1 0.439 -2.619 -0.275 0.00 0.00 +0.150 HD ATOM 45 C PRO A 1 -0.557 -1.486 -1.688 0.00 0.00 +0.234 C ATOM 46 O PRO A 1 -0.773 -0.381 -2.185 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 CA PRO A 1 1.196 -0.670 -0.135 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C PRO A 1 2.466 -1.427 0.294 0.00 0.00 +0.234 C ATOM 49 N PRO A 1 3.609 -0.672 0.331 0.00 0.00 -0.302 N ATOM 50 H PRO A 1 3.574 0.340 0.230 0.00 0.00 +0.150 HD ATOM 51 O PRO A 1 2.444 -2.627 0.561 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 CA PRO A 1 4.920 -1.246 0.657 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 C PRO A 1 5.866 -0.040 0.874 0.00 0.00 +0.234 C ATOM 54 N VAL A 2 7.167 -0.348 1.217 0.00 0.00 -0.302 N ATOM 55 H VAL A 2 7.515 -1.233 0.872 0.00 0.00 +0.150 HD ATOM 56 O PRO A 1 5.466 1.123 0.787 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 CA VAL A 2 8.182 0.710 1.273 0.00 0.00 +0.161 C BRANCH 57 58 ATOM 58 C VAL A 2 8.686 0.939 -0.174 0.00 0.00 +0.234 C ATOM 59 N TYR A 3 9.158 2.207 -0.428 0.00 0.00 -0.301 N ATOM 60 H TYR A 3 9.422 2.777 0.367 0.00 0.00 +0.150 HD ATOM 61 O VAL A 2 8.671 0.046 -1.020 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 CA TYR A 3 9.809 2.536 -1.696 0.00 0.00 +0.186 C BRANCH 62 63 ATOM 63 C TYR A 3 11.306 2.228 -1.594 0.00 0.00 +0.326 C ATOM 64 O TYR A 3 11.936 1.970 -0.578 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 OXT TYR A 3 11.935 2.271 -2.787 0.00 0.00 -0.479 OA ATOM 66 HXT TYR A 3 12.856 2.000 -2.579 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 CB TYR A 3 9.560 3.993 -2.116 0.00 0.00 +0.069 C BRANCH 67 68 ATOM 68 CG TYR A 3 9.897 5.024 -1.058 0.00 0.00 -0.045 A ATOM 69 CD2 TYR A 3 8.912 5.470 -0.166 0.00 0.00 +0.007 A ATOM 70 CE2 TYR A 3 9.228 6.388 0.837 0.00 0.00 +0.045 A ATOM 71 CZ TYR A 3 10.527 6.868 0.948 0.00 0.00 +0.117 A ATOM 72 CE1 TYR A 3 11.515 6.448 0.067 0.00 0.00 +0.045 A ATOM 73 CD1 TYR A 3 11.199 5.527 -0.934 0.00 0.00 +0.007 A BRANCH 71 74 ATOM 74 OH TYR A 3 10.799 7.753 1.948 0.00 0.00 -0.507 OA ATOM 75 HH TYR A 3 11.715 8.059 1.853 0.00 0.00 +0.292 HD ENDBRANCH 71 74 ENDBRANCH 67 68 ENDBRANCH 62 67 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 76 ATOM 76 CB VAL A 2 9.304 0.324 2.267 0.00 0.00 +0.012 C ATOM 77 CG2 VAL A 2 10.143 1.531 2.692 0.00 0.00 +0.009 C ATOM 78 CG1 VAL A 2 10.217 -0.796 1.758 0.00 0.00 +0.009 C ENDBRANCH 57 76 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 79 ATOM 79 CB PRO A 1 5.432 -2.182 -0.463 0.00 0.00 +0.067 C BRANCH 79 80 ATOM 80 CG PRO A 1 5.618 -3.625 -0.033 0.00 0.00 -0.045 A ATOM 81 CD2 PRO A 1 5.005 -4.651 -0.768 0.00 0.00 +0.004 A ATOM 82 CE2 PRO A 1 5.171 -5.989 -0.407 0.00 0.00 +0.000 A ATOM 83 CZ PRO A 1 5.960 -6.324 0.690 0.00 0.00 +0.000 A ATOM 84 CE1 PRO A 1 6.584 -5.317 1.426 0.00 0.00 +0.000 A ATOM 85 CD1 PRO A 1 6.417 -3.977 1.067 0.00 0.00 +0.004 A ENDBRANCH 79 80 ENDBRANCH 52 79 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 86 ATOM 86 CB PRO A 1 0.629 0.308 0.904 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 87 CD1 PRO A 1 1.373 -0.594 3.193 0.00 0.00 +0.007 C ATOM 88 CG PRO A 1 0.197 -0.211 2.292 0.00 0.00 -0.015 C ATOM 89 CD2 PRO A 1 -0.843 -1.329 2.239 0.00 0.00 +0.007 C ENDBRANCH 86 88 ENDBRANCH 47 86 ENDBRANCH 43 47 ENDBRANCH 1 45 BRANCH 1 90 ATOM 90 CB PRO A 1 -0.649 -2.919 -3.732 0.00 0.00 +0.086 C BRANCH 90 91 ATOM 91 CG PRO A 1 0.835 -2.989 -3.842 0.00 0.00 +0.038 A ATOM 92 ND1 PRO A 1 1.615 -1.887 -4.098 0.00 0.00 -0.348 N ATOM 93 HD1 PRO A 1 1.292 -0.935 -4.240 0.00 0.00 +0.166 HD ATOM 94 CE1 PRO A 1 2.915 -2.298 -4.100 0.00 0.00 +0.196 A ATOM 95 NE2 PRO A 1 3.016 -3.588 -3.866 0.00 0.00 -0.244 NA ATOM 96 CD2 PRO A 1 1.730 -4.030 -3.711 0.00 0.00 +0.133 A ENDBRANCH 90 91 ENDBRANCH 1 90 TORSDOF 31