REMARK Name = BDB055846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 8 -0.725 -2.682 0.342 0.00 0.00 +0.162 C ATOM 2 N PRO A 8 0.305 -2.500 1.375 0.00 0.00 -0.288 N ATOM 3 C CYS A 7 1.598 -2.049 1.220 0.00 0.00 +0.237 C ATOM 4 O CYS A 7 2.341 -1.909 2.196 0.00 0.00 -0.274 OA ATOM 5 CD PRO A 8 -0.172 -2.931 2.673 0.00 0.00 +0.109 C ATOM 6 CG PRO A 8 -1.205 -3.987 2.329 0.00 0.00 +0.021 C ATOM 7 CB PRO A 8 -1.859 -3.421 1.077 0.00 0.00 +0.033 C ENDROOT BRANCH 1 10 ATOM 8 N LEU A 9 -2.331 -1.485 -1.097 0.00 0.00 -0.302 N ATOM 9 H LEU A 9 -2.950 -2.250 -0.866 0.00 0.00 +0.150 HD ATOM 10 C PRO A 8 -1.242 -1.346 -0.250 0.00 0.00 +0.234 C ATOM 11 O PRO A 8 -0.690 -0.265 -0.054 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 CA LEU A 9 -3.019 -0.299 -1.597 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LEU A 9 -3.996 0.214 -0.505 0.00 0.00 +0.234 C ATOM 14 N GLN A 10 -4.542 1.460 -0.746 0.00 0.00 -0.302 N ATOM 15 H GLN A 10 -4.625 1.759 -1.707 0.00 0.00 +0.150 HD ATOM 16 O LEU A 9 -4.227 -0.423 0.522 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA GLN A 10 -5.442 2.082 0.227 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C GLN A 10 -6.856 1.457 0.161 0.00 0.00 +0.234 C ATOM 19 N TYR A 11 -7.722 1.897 1.146 0.00 0.00 -0.302 N ATOM 20 H TYR A 11 -7.623 2.859 1.446 0.00 0.00 +0.150 HD ATOM 21 O GLN A 10 -7.179 0.589 -0.649 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA TYR A 11 -9.069 1.332 1.220 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C TYR A 11 -9.930 1.957 0.106 0.00 0.00 +0.234 C ATOM 24 N CYS A 12 -10.838 1.090 -0.446 0.00 0.00 -0.302 N ATOM 25 H CYS A 12 -10.943 0.152 -0.066 0.00 0.00 +0.150 HD ATOM 26 O TYR A 11 -9.835 3.135 -0.234 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA CYS A 12 -11.834 1.492 -1.436 0.00 0.00 +0.168 C BRANCH 27 28 ATOM 28 C CYS A 12 -12.924 0.406 -1.375 0.00 0.00 +0.235 C ATOM 29 N LYS A 13 -14.113 0.708 -1.987 0.00 0.00 -0.301 N ATOM 30 H LYS A 13 -14.235 1.587 -2.488 0.00 0.00 +0.150 HD ATOM 31 O CYS A 12 -12.739 -0.672 -0.802 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 CA LYS A 13 -15.271 -0.178 -1.877 0.00 0.00 +0.182 C BRANCH 32 33 ATOM 33 C LYS A 13 -16.198 0.109 -3.064 0.00 0.00 +0.325 C ATOM 34 O LYS A 13 -16.341 1.218 -3.563 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 OXT LYS A 13 -16.870 -0.977 -3.513 0.00 0.00 -0.479 OA ATOM 36 HXT LYS A 13 -16.652 -1.810 -3.051 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 CB LYS A 13 -15.997 0.064 -0.546 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 CG LYS A 13 -17.006 -1.019 -0.148 0.00 0.00 +0.004 C BRANCH 38 39 ATOM 39 CD LYS A 13 -16.350 -2.369 0.158 0.00 0.00 +0.015 C BRANCH 39 40 ATOM 40 CE LYS A 13 -17.363 -3.358 0.737 0.00 0.00 +0.077 C BRANCH 40 41 ATOM 41 NZ LYS A 13 -16.730 -4.635 1.049 0.00 0.00 -0.330 NA ATOM 42 HZ1 LYS A 13 -15.982 -4.487 1.726 0.00 0.00 +0.118 HD ATOM 43 HZ2 LYS A 13 -16.282 -5.015 0.216 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 CB CYS A 12 -11.222 1.592 -2.837 0.00 0.00 +0.097 C BRANCH 44 45 ATOM 45 SG CYS A 12 -12.182 2.686 -3.936 0.00 0.00 -0.176 S ATOM 46 HG CYS A 12 -11.769 3.839 -3.388 0.00 0.00 +0.102 HD ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 47 ATOM 47 CB TYR A 11 -9.698 1.616 2.590 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 CG TYR A 11 -11.022 0.922 2.807 0.00 0.00 -0.045 A ATOM 49 CD2 TYR A 11 -11.070 -0.449 3.095 0.00 0.00 +0.007 A ATOM 50 CE2 TYR A 11 -12.297 -1.092 3.270 0.00 0.00 +0.045 A ATOM 51 CZ TYR A 11 -13.476 -0.364 3.149 0.00 0.00 +0.117 A ATOM 52 CE1 TYR A 11 -13.449 0.992 2.855 0.00 0.00 +0.045 A ATOM 53 CD1 TYR A 11 -12.223 1.638 2.689 0.00 0.00 +0.007 A BRANCH 51 54 ATOM 54 OH TYR A 11 -14.695 -0.954 3.318 0.00 0.00 -0.507 OA ATOM 55 HH TYR A 11 -14.554 -1.826 3.722 0.00 0.00 +0.292 HD ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 22 47 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 56 ATOM 56 CB GLN A 10 -5.465 3.605 0.027 0.00 0.00 +0.041 C BRANCH 56 57 ATOM 57 CG GLN A 10 -4.712 4.317 1.156 0.00 0.00 +0.098 C BRANCH 57 58 ATOM 58 CD GLN A 10 -4.774 5.821 1.020 0.00 0.00 +0.211 C ATOM 59 OE1 GLN A 10 -5.252 6.412 0.061 0.00 0.00 -0.276 OA ATOM 60 NE2 GLN A 10 -4.253 6.500 2.083 0.00 0.00 -0.329 N ATOM 61 HE21 GLN A 10 -4.198 7.507 1.994 0.00 0.00 +0.145 HD ATOM 62 HE22 GLN A 10 -3.637 6.057 2.752 0.00 0.00 +0.145 HD ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 17 56 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 63 ATOM 63 CB LEU A 9 -3.646 -0.515 -2.987 0.00 0.00 +0.034 C BRANCH 63 65 ATOM 64 CD1 LEU A 9 -3.620 -3.031 -3.534 0.00 0.00 +0.007 C ATOM 65 CG LEU A 9 -4.474 -1.785 -3.289 0.00 0.00 -0.015 C ATOM 66 CD2 LEU A 9 -5.572 -2.069 -2.273 0.00 0.00 +0.007 C ENDBRANCH 63 65 ENDBRANCH 12 63 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 67 ATOM 67 CA CYS A 7 2.145 -1.830 -0.205 0.00 0.00 +0.169 C BRANCH 67 68 ATOM 68 N CYS A 7 3.133 -0.754 -0.134 0.00 0.00 -0.302 N ATOM 69 H CYS A 7 3.616 -0.622 0.762 0.00 0.00 +0.150 HD ATOM 70 C PRO A 6 3.525 0.017 -1.200 0.00 0.00 +0.234 C ATOM 71 O PRO A 6 3.125 -0.185 -2.345 0.00 0.00 -0.274 OA BRANCH 70 72 ATOM 72 CA PRO A 6 4.532 1.133 -0.830 0.00 0.00 +0.162 C ATOM 73 N PRO A 6 5.871 0.570 -0.611 0.00 0.00 -0.288 N ATOM 74 C ARG A 5 6.182 -0.074 0.572 0.00 0.00 +0.237 C ATOM 75 O ARG A 5 5.304 -0.268 1.419 0.00 0.00 -0.274 OA ATOM 76 CD PRO A 6 6.800 1.001 -1.639 0.00 0.00 +0.109 C ATOM 77 CG PRO A 6 5.918 1.567 -2.741 0.00 0.00 +0.021 C ATOM 78 CB PRO A 6 4.733 2.136 -1.968 0.00 0.00 +0.033 C BRANCH 74 79 ATOM 79 CA ARG A 5 7.616 -0.644 0.728 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 N ARG A 5 8.675 0.370 0.694 0.00 0.00 -0.303 N ATOM 81 H ARG A 5 9.580 0.004 0.424 0.00 0.00 +0.149 HD ATOM 82 C GLY A 4 8.745 1.372 1.634 0.00 0.00 +0.231 C ATOM 83 O GLY A 4 7.795 1.712 2.333 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 CA GLY A 4 10.100 2.090 1.745 0.00 0.00 +0.200 C BRANCH 84 85 ATOM 85 N GLY A 4 11.166 1.661 0.843 0.00 0.00 -0.305 N ATOM 86 H GLY A 4 11.675 2.393 0.360 0.00 0.00 +0.149 HD ATOM 87 C HIS A 3 11.872 0.497 1.081 0.00 0.00 +0.234 C ATOM 88 O HIS A 3 11.451 -0.382 1.829 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 CA HIS A 3 13.151 0.367 0.230 0.00 0.00 +0.165 C BRANCH 89 90 ATOM 90 N HIS A 3 14.001 1.542 0.457 0.00 0.00 -0.302 N ATOM 91 H HIS A 3 14.378 1.641 1.397 0.00 0.00 +0.150 HD ATOM 92 C CYS A 2 14.697 2.125 -0.581 0.00 0.00 +0.235 C ATOM 93 O CYS A 2 14.467 1.855 -1.759 0.00 0.00 -0.274 OA BRANCH 92 94 ATOM 94 CA CYS A 2 15.734 3.180 -0.154 0.00 0.00 +0.168 C BRANCH 94 95 ATOM 95 N CYS A 2 16.648 3.377 -1.274 0.00 0.00 -0.302 N ATOM 96 H CYS A 2 16.314 3.199 -2.224 0.00 0.00 +0.150 HD ATOM 97 C GLY A 1 18.000 3.558 -1.140 0.00 0.00 +0.227 C ATOM 98 O GLY A 1 18.560 3.667 -0.052 0.00 0.00 -0.274 OA BRANCH 97 99 ATOM 99 CA GLY A 1 18.763 3.580 -2.469 0.00 0.00 +0.174 C BRANCH 99 100 ATOM 100 N GLY A 1 17.873 3.959 -3.586 0.00 0.00 -0.322 NA ATOM 101 H1 GLY A 1 18.422 3.957 -4.446 0.00 0.00 +0.119 HD ATOM 102 H2 GLY A 1 17.589 4.931 -3.448 0.00 0.00 +0.119 HD ENDBRANCH 99 100 ENDBRANCH 97 99 ENDBRANCH 94 95 BRANCH 94 103 ATOM 103 CB CYS A 2 14.998 4.469 0.227 0.00 0.00 +0.097 C BRANCH 103 104 ATOM 104 SG CYS A 2 16.008 5.613 1.225 0.00 0.00 -0.176 S ATOM 105 HG CYS A 2 17.172 5.393 0.589 0.00 0.00 +0.102 HD ENDBRANCH 103 104 ENDBRANCH 94 103 ENDBRANCH 92 94 ENDBRANCH 89 90 BRANCH 89 106 ATOM 106 CB HIS A 3 13.905 -0.954 0.465 0.00 0.00 +0.086 C BRANCH 106 107 ATOM 107 CG HIS A 3 14.518 -1.069 1.822 0.00 0.00 +0.038 A ATOM 108 ND1 HIS A 3 13.786 -1.355 2.951 0.00 0.00 -0.348 N ATOM 109 HD1 HIS A 3 12.780 -1.494 2.986 0.00 0.00 +0.166 HD ATOM 110 CE1 HIS A 3 14.645 -1.360 4.010 0.00 0.00 +0.196 A ATOM 111 NE2 HIS A 3 15.881 -1.133 3.624 0.00 0.00 -0.244 NA ATOM 112 CD2 HIS A 3 15.821 -0.979 2.263 0.00 0.00 +0.133 A ENDBRANCH 106 107 ENDBRANCH 89 106 ENDBRANCH 87 89 ENDBRANCH 84 85 ENDBRANCH 82 84 ENDBRANCH 79 80 BRANCH 79 113 ATOM 113 CB ARG A 5 7.768 -1.560 1.955 0.00 0.00 +0.033 C BRANCH 113 114 ATOM 114 CG ARG A 5 6.979 -2.882 1.891 0.00 0.00 +0.026 C BRANCH 114 115 ATOM 115 CD ARG A 5 7.112 -3.667 0.586 0.00 0.00 +0.145 C BRANCH 115 116 ATOM 116 NE ARG A 5 8.527 -3.831 0.271 0.00 0.00 -0.253 NA ATOM 117 CZ ARG A 5 8.853 -4.382 -0.835 0.00 0.00 +0.188 C BRANCH 117 118 ATOM 118 NH2 ARG A 5 10.159 -4.547 -1.137 0.00 0.00 -0.370 N ATOM 119 HH21 ARG A 5 10.349 -5.472 -1.506 0.00 0.00 +0.159 HD ATOM 120 HH22 ARG A 5 10.717 -4.379 -0.303 0.00 0.00 +0.159 HD ENDBRANCH 117 118 BRANCH 117 121 ATOM 121 NH1 ARG A 5 8.080 -4.876 -1.828 0.00 0.00 -0.370 N ATOM 122 HH11 ARG A 5 7.101 -4.624 -1.771 0.00 0.00 +0.159 HD ATOM 123 HH12 ARG A 5 8.451 -4.694 -2.753 0.00 0.00 +0.159 HD ENDBRANCH 117 121 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 79 113 ENDBRANCH 74 79 ENDBRANCH 70 72 ENDBRANCH 67 68 BRANCH 67 124 ATOM 124 CB CYS A 7 2.767 -3.158 -0.660 0.00 0.00 +0.097 C BRANCH 124 125 ATOM 125 SG CYS A 7 2.719 -3.394 -2.466 0.00 0.00 -0.176 S ATOM 126 HG CYS A 7 3.149 -2.156 -2.783 0.00 0.00 +0.102 HD ENDBRANCH 124 125 ENDBRANCH 67 124 ENDBRANCH 3 67 TORSDOF 52