REMARK Name = BDB044571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 -1.033 -0.821 -0.980 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N PRO A 1 -2.011 0.002 -0.259 0.00 0.00 -0.302 N ATOM 3 H PRO A 1 -1.738 0.972 -0.105 0.00 0.00 +0.150 HD ATOM 4 C PRO A 1 -3.324 -0.380 -0.107 0.00 0.00 +0.234 C ATOM 5 O PRO A 1 -3.712 -1.517 -0.386 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA PRO A 1 -4.274 0.738 0.379 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N PRO A 1 -5.507 0.631 -0.395 0.00 0.00 -0.302 N ATOM 8 H PRO A 1 -6.141 -0.124 -0.151 0.00 0.00 +0.150 HD ATOM 9 C PRO A 1 -5.495 1.023 -1.720 0.00 0.00 +0.234 C ATOM 10 O PRO A 1 -4.557 1.655 -2.208 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA PRO A 1 -6.614 0.447 -2.607 0.00 0.00 +0.162 C ATOM 12 N PRO A 1 -7.824 0.026 -1.895 0.00 0.00 -0.288 N ATOM 13 C PRO A 1 -8.766 0.960 -1.519 0.00 0.00 +0.237 C ATOM 14 O PRO A 1 -8.537 2.172 -1.588 0.00 0.00 -0.274 OA ATOM 15 CD PRO A 1 -7.986 -1.423 -1.917 0.00 0.00 +0.109 C ATOM 16 CG PRO A 1 -6.647 -1.952 -2.401 0.00 0.00 +0.021 C ATOM 17 CB PRO A 1 -6.130 -0.831 -3.299 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 CA PRO A 1 -10.162 0.449 -1.111 0.00 0.00 +0.165 C BRANCH 18 19 ATOM 19 N PRO A 1 -10.729 1.422 -0.173 0.00 0.00 -0.302 N ATOM 20 H PRO A 1 -10.777 2.375 -0.516 0.00 0.00 +0.150 HD ATOM 21 C PRO A 1 -10.526 1.273 1.186 0.00 0.00 +0.231 C ATOM 22 O PRO A 1 -9.974 0.280 1.658 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 CA PRO A 1 -10.959 2.486 2.027 0.00 0.00 +0.140 C ATOM 24 N PRO A 1 -11.193 2.102 3.430 0.00 0.00 -0.306 NA ATOM 25 H PRO A 1 -10.310 1.913 3.903 0.00 0.00 +0.123 HD ATOM 26 CD PRO A 1 -11.922 3.217 4.017 0.00 0.00 +0.081 C ATOM 27 CG PRO A 1 -12.932 3.569 2.938 0.00 0.00 +0.017 C ATOM 28 CB PRO A 1 -12.292 3.111 1.627 0.00 0.00 +0.029 C ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 29 ATOM 29 CB PRO A 1 -11.013 0.350 -2.390 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 CG PRO A 1 -12.302 -0.386 -2.220 0.00 0.00 +0.038 A ATOM 31 ND1 PRO A 1 -13.251 -0.432 -3.215 0.00 0.00 -0.348 N ATOM 32 HD1 PRO A 1 -13.200 0.018 -4.120 0.00 0.00 +0.166 HD ATOM 33 CE1 PRO A 1 -14.286 -1.201 -2.765 0.00 0.00 +0.196 A ATOM 34 NE2 PRO A 1 -14.063 -1.648 -1.554 0.00 0.00 -0.244 NA ATOM 35 CD2 PRO A 1 -12.842 -1.137 -1.196 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 -4.474 0.701 1.899 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 CG PRO A 1 -5.268 -0.472 2.425 0.00 0.00 -0.045 A ATOM 38 CD2 PRO A 1 -4.636 -1.678 2.752 0.00 0.00 +0.004 A ATOM 39 CE2 PRO A 1 -5.377 -2.763 3.225 0.00 0.00 +0.000 A ATOM 40 CZ PRO A 1 -6.757 -2.651 3.379 0.00 0.00 +0.000 A ATOM 41 CE1 PRO A 1 -7.395 -1.454 3.064 0.00 0.00 +0.000 A ATOM 42 CD1 PRO A 1 -6.656 -0.370 2.588 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 1.376 -0.804 -1.480 0.00 0.00 -0.302 N ATOM 44 H PRO A 1 1.226 -1.803 -1.582 0.00 0.00 +0.150 HD ATOM 45 C PRO A 1 0.340 -0.126 -0.866 0.00 0.00 +0.234 C ATOM 46 O PRO A 1 0.469 0.949 -0.281 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 CA PRO A 1 2.784 -0.426 -1.325 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C PRO A 1 3.272 -0.934 0.063 0.00 0.00 +0.234 C ATOM 49 N PRO A 1 4.570 -0.630 0.387 0.00 0.00 -0.302 N ATOM 50 H PRO A 1 5.038 0.156 -0.053 0.00 0.00 +0.150 HD ATOM 51 O PRO A 1 2.592 -1.692 0.756 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 CA PRO A 1 5.239 -1.144 1.579 0.00 0.00 +0.159 C BRANCH 52 53 ATOM 53 C PRO A 1 6.391 -0.164 1.905 0.00 0.00 +0.234 C ATOM 54 N VAL A 2 7.275 -0.557 2.891 0.00 0.00 -0.302 N ATOM 55 H VAL A 2 7.438 -1.551 2.979 0.00 0.00 +0.150 HD ATOM 56 O PRO A 1 6.472 0.937 1.351 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 CA VAL A 2 8.422 0.299 3.204 0.00 0.00 +0.161 C BRANCH 57 58 ATOM 58 C VAL A 2 9.455 0.179 2.057 0.00 0.00 +0.234 C ATOM 59 N TYR A 3 10.097 1.355 1.740 0.00 0.00 -0.301 N ATOM 60 H TYR A 3 10.079 2.106 2.421 0.00 0.00 +0.150 HD ATOM 61 O VAL A 2 9.679 -0.880 1.474 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 CA TYR A 3 11.135 1.413 0.702 0.00 0.00 +0.186 C BRANCH 62 63 ATOM 63 C TYR A 3 12.482 1.177 1.379 0.00 0.00 +0.326 C ATOM 64 O TYR A 3 12.809 1.579 2.488 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 OXT TYR A 3 13.345 0.470 0.624 0.00 0.00 -0.479 OA ATOM 66 HXT TYR A 3 14.155 0.389 1.169 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 CB TYR A 3 11.117 2.792 0.030 0.00 0.00 +0.069 C BRANCH 67 68 ATOM 68 CG TYR A 3 11.935 2.870 -1.236 0.00 0.00 -0.045 A ATOM 69 CD2 TYR A 3 13.161 3.550 -1.253 0.00 0.00 +0.007 A ATOM 70 CE2 TYR A 3 13.911 3.621 -2.428 0.00 0.00 +0.045 A ATOM 71 CZ TYR A 3 13.439 3.015 -3.586 0.00 0.00 +0.117 A ATOM 72 CE1 TYR A 3 12.227 2.333 -3.590 0.00 0.00 +0.045 A ATOM 73 CD1 TYR A 3 11.475 2.261 -2.415 0.00 0.00 +0.007 A BRANCH 71 74 ATOM 74 OH TYR A 3 14.201 3.115 -4.711 0.00 0.00 -0.507 OA ATOM 75 HH TYR A 3 13.743 2.659 -5.437 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 9.011 -0.044 4.592 0.00 0.00 +0.012 C ATOM 77 CG2 VAL A 2 9.959 1.047 5.099 0.00 0.00 +0.009 C ATOM 78 CG1 VAL A 2 9.716 -1.404 4.647 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 5.653 -2.618 1.421 0.00 0.00 +0.034 C BRANCH 79 80 ATOM 80 CG PRO A 1 6.792 -2.931 0.424 0.00 0.00 -0.015 C ATOM 81 CD2 PRO A 1 6.446 -2.603 -1.030 0.00 0.00 +0.007 C ATOM 82 CD1 PRO A 1 7.163 -4.415 0.536 0.00 0.00 +0.007 C ENDBRANCH 79 80 ENDBRANCH 52 79 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 83 ATOM 83 CB PRO A 1 3.117 1.040 -1.673 0.00 0.00 +0.034 C BRANCH 83 85 ATOM 84 CD1 PRO A 1 4.164 0.669 -3.971 0.00 0.00 +0.007 C ATOM 85 CG PRO A 1 3.095 1.420 -3.173 0.00 0.00 -0.015 C ATOM 86 CD2 PRO A 1 1.730 1.261 -3.836 0.00 0.00 +0.007 C ENDBRANCH 83 85 ENDBRANCH 47 83 ENDBRANCH 43 47 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 CB PRO A 1 -1.424 -1.008 -2.463 0.00 0.00 +0.086 C BRANCH 87 88 ATOM 88 CG PRO A 1 -1.653 -2.440 -2.816 0.00 0.00 +0.038 A ATOM 89 ND1 PRO A 1 -2.646 -3.197 -2.239 0.00 0.00 -0.348 N ATOM 90 HD1 PRO A 1 -3.291 -2.879 -1.519 0.00 0.00 +0.166 HD ATOM 91 CE1 PRO A 1 -2.573 -4.450 -2.772 0.00 0.00 +0.196 A ATOM 92 NE2 PRO A 1 -1.617 -4.535 -3.671 0.00 0.00 -0.244 NA ATOM 93 CD2 PRO A 1 -1.047 -3.289 -3.717 0.00 0.00 +0.133 A ENDBRANCH 87 88 ENDBRANCH 1 87 TORSDOF 31