REMARK Name = BDB063506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 5 2.017 -2.398 -0.953 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 5 3.019 -2.039 0.053 0.00 0.00 -0.302 N ATOM 3 H TRP A 5 3.250 -2.728 0.761 0.00 0.00 +0.150 HD ATOM 4 C GLN A 4 3.277 -0.713 0.319 0.00 0.00 +0.234 C ATOM 5 O GLN A 4 2.812 0.206 -0.357 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA GLN A 4 4.170 -0.441 1.542 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N GLN A 4 5.053 0.651 1.117 0.00 0.00 -0.302 N ATOM 8 H GLN A 4 4.561 1.446 0.715 0.00 0.00 +0.150 HD ATOM 9 C ASN A 3 6.316 0.386 0.626 0.00 0.00 +0.234 C ATOM 10 O ASN A 3 6.870 -0.701 0.772 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA ASN A 3 6.975 1.574 -0.107 0.00 0.00 +0.168 C BRANCH 11 12 ATOM 12 N ASN A 3 8.434 1.482 0.047 0.00 0.00 -0.302 N ATOM 13 H ASN A 3 8.758 1.549 1.008 0.00 0.00 +0.150 HD ATOM 14 C PRO A 2 9.260 0.698 -0.738 0.00 0.00 +0.234 C ATOM 15 O PRO A 2 8.938 0.242 -1.831 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA PRO A 2 10.630 0.382 -0.096 0.00 0.00 +0.162 C ATOM 17 N PRO A 2 10.931 1.208 1.093 0.00 0.00 -0.289 N ATOM 18 C CYS A 1 11.354 2.525 1.108 0.00 0.00 +0.234 C ATOM 19 O CYS A 1 11.668 3.082 2.161 0.00 0.00 -0.274 OA ATOM 20 CD PRO A 2 11.069 0.377 2.277 0.00 0.00 +0.108 C ATOM 21 CG PRO A 2 11.413 -0.993 1.724 0.00 0.00 +0.021 C ATOM 22 CB PRO A 2 10.599 -1.056 0.441 0.00 0.00 +0.033 C BRANCH 18 23 ATOM 23 CA CYS A 1 11.430 3.281 -0.238 0.00 0.00 +0.148 C BRANCH 23 24 ATOM 24 N CYS A 1 12.638 2.840 -0.972 0.00 0.00 -0.319 NA ATOM 25 H1 CYS A 1 13.467 3.086 -0.425 0.00 0.00 +0.119 HD ATOM 26 H2 CYS A 1 12.707 3.372 -1.841 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 CB CYS A 1 11.412 4.801 0.020 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 SG CYS A 1 11.325 5.756 -1.533 0.00 0.00 -0.176 S ATOM 29 HG CYS A 1 12.619 5.638 -1.863 0.00 0.00 +0.102 HD ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 30 ATOM 30 CB ASN A 3 6.405 1.709 -1.521 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 CG ASN A 3 6.457 3.114 -2.067 0.00 0.00 +0.213 C ATOM 32 OD1 ASN A 3 5.548 3.610 -2.726 0.00 0.00 -0.276 OA ATOM 33 ND2 ASN A 3 7.611 3.806 -1.862 0.00 0.00 -0.329 N ATOM 34 HD21 ASN A 3 8.466 3.298 -1.675 0.00 0.00 +0.145 HD ATOM 35 HD22 ASN A 3 7.699 4.675 -2.372 0.00 0.00 +0.145 HD ENDBRANCH 30 31 ENDBRANCH 11 30 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 36 ATOM 36 CB GLN A 4 3.339 0.012 2.751 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 CG GLN A 4 2.162 -0.893 3.115 0.00 0.00 +0.098 C BRANCH 37 38 ATOM 38 CD GLN A 4 2.573 -2.304 3.460 0.00 0.00 +0.211 C ATOM 39 OE1 GLN A 4 3.699 -2.624 3.811 0.00 0.00 -0.276 OA ATOM 40 NE2 GLN A 4 1.571 -3.226 3.363 0.00 0.00 -0.329 N ATOM 41 HE21 GLN A 4 1.857 -4.187 3.505 0.00 0.00 +0.145 HD ATOM 42 HE22 GLN A 4 0.877 -3.107 2.621 0.00 0.00 +0.145 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 45 ATOM 43 N LYS A 6 -0.318 -1.635 -0.855 0.00 0.00 -0.302 N ATOM 44 H LYS A 6 -0.159 -1.266 -1.792 0.00 0.00 +0.150 HD ATOM 45 C TRP A 5 0.654 -2.377 -0.234 0.00 0.00 +0.234 C ATOM 46 O TRP A 5 0.467 -2.946 0.844 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 CA LYS A 6 -1.665 -1.484 -0.317 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LYS A 6 -2.541 -0.871 -1.432 0.00 0.00 +0.234 C ATOM 49 N SER A 7 -3.867 -0.714 -1.110 0.00 0.00 -0.301 N ATOM 50 H SER A 7 -4.180 -0.858 -0.154 0.00 0.00 +0.150 HD ATOM 51 O LYS A 6 -2.091 -0.537 -2.528 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 CA SER A 7 -4.749 0.106 -1.933 0.00 0.00 +0.184 C BRANCH 52 53 ATOM 53 C SER A 7 -5.915 0.562 -1.035 0.00 0.00 +0.236 C ATOM 54 N TYR A 8 -6.821 1.406 -1.642 0.00 0.00 -0.302 N ATOM 55 H TYR A 8 -6.888 1.313 -2.656 0.00 0.00 +0.150 HD ATOM 56 O SER A 7 -5.988 0.233 0.151 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 CA TYR A 8 -8.046 1.806 -0.947 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C TYR A 8 -9.133 0.764 -1.286 0.00 0.00 +0.234 C ATOM 59 N CYS A 9 -10.193 0.706 -0.415 0.00 0.00 -0.300 N ATOM 60 H CYS A 9 -10.224 1.299 0.413 0.00 0.00 +0.150 HD ATOM 61 O TYR A 8 -9.082 0.049 -2.286 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 CA CYS A 9 -11.303 -0.227 -0.612 0.00 0.00 +0.191 C BRANCH 62 63 ATOM 63 C CYS A 9 -12.543 0.273 0.141 0.00 0.00 +0.326 C ATOM 64 O CYS A 9 -12.507 1.107 1.035 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 OXT CYS A 9 -13.709 -0.264 -0.287 0.00 0.00 -0.479 OA ATOM 66 HXT CYS A 9 -13.638 -0.904 -1.019 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 CB CYS A 9 -10.947 -1.671 -0.239 0.00 0.00 +0.099 C BRANCH 67 68 ATOM 68 SG CYS A 9 -10.365 -1.884 1.478 0.00 0.00 -0.176 S ATOM 69 HG CYS A 9 -9.250 -1.143 1.352 0.00 0.00 +0.102 HD ENDBRANCH 67 68 ENDBRANCH 62 67 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 70 ATOM 70 CB TYR A 8 -8.483 3.212 -1.388 0.00 0.00 +0.067 C BRANCH 70 71 ATOM 71 CG TYR A 8 -9.333 3.906 -0.348 0.00 0.00 -0.045 A ATOM 72 CD2 TYR A 8 -10.725 3.988 -0.494 0.00 0.00 +0.007 A ATOM 73 CE2 TYR A 8 -11.508 4.579 0.500 0.00 0.00 +0.045 A ATOM 74 CZ TYR A 8 -10.896 5.106 1.632 0.00 0.00 +0.117 A ATOM 75 CE1 TYR A 8 -9.516 5.056 1.783 0.00 0.00 +0.045 A ATOM 76 CD1 TYR A 8 -8.735 4.451 0.799 0.00 0.00 +0.007 A BRANCH 74 77 ATOM 77 OH TYR A 8 -11.626 5.683 2.629 0.00 0.00 -0.507 OA ATOM 78 HH TYR A 8 -12.564 5.481 2.478 0.00 0.00 +0.292 HD ENDBRANCH 74 77 ENDBRANCH 70 71 ENDBRANCH 57 70 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 79 ATOM 79 CB SER A 7 -5.271 -0.638 -3.163 0.00 0.00 +0.187 C BRANCH 79 80 ATOM 80 OG SER A 7 -5.696 0.299 -4.159 0.00 0.00 -0.393 OA ATOM 81 H SER A 7 -4.895 0.560 -4.652 0.00 0.00 +0.209 HD ENDBRANCH 79 80 ENDBRANCH 52 79 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 82 ATOM 82 CB LYS A 6 -1.664 -0.579 0.935 0.00 0.00 +0.032 C BRANCH 82 83 ATOM 83 CG LYS A 6 -2.410 -1.220 2.112 0.00 0.00 +0.003 C BRANCH 83 84 ATOM 84 CD LYS A 6 -2.442 -0.281 3.321 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 6 -3.104 -0.897 4.555 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 6 -4.525 -1.157 4.378 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 6 -5.007 -0.305 4.085 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 6 -4.678 -1.838 3.639 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 47 82 ENDBRANCH 43 47 ENDBRANCH 1 45 BRANCH 1 89 ATOM 89 CB TRP A 5 2.275 -3.786 -1.548 0.00 0.00 +0.069 C BRANCH 89 90 ATOM 90 CG TRP A 5 1.379 -4.083 -2.712 0.00 0.00 -0.020 A ATOM 91 CD2 TRP A 5 0.130 -4.786 -2.684 0.00 0.00 +0.003 A ATOM 92 CE2 TRP A 5 -0.371 -4.801 -3.987 0.00 0.00 +0.047 A ATOM 93 CZ2 TRP A 5 -1.588 -5.405 -4.324 0.00 0.00 +0.026 A ATOM 94 CH2 TRP A 5 -2.317 -6.013 -3.297 0.00 0.00 +0.002 A ATOM 95 CZ3 TRP A 5 -1.847 -6.011 -1.987 0.00 0.00 +0.001 A ATOM 96 NE1 TRP A 5 0.540 -4.142 -4.778 0.00 0.00 -0.360 N ATOM 97 HE1 TRP A 5 0.436 -3.999 -5.773 0.00 0.00 +0.165 HD ATOM 98 CE3 TRP A 5 -0.627 -5.404 -1.667 0.00 0.00 +0.010 A ATOM 99 CD1 TRP A 5 1.592 -3.700 -4.022 0.00 0.00 +0.087 A ENDBRANCH 89 90 ENDBRANCH 1 89 TORSDOF 39