REMARK Name = BDB052453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 7 -1.779 2.150 2.449 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 7 -0.331 1.979 2.388 0.00 0.00 -0.302 N ATOM 3 H HIS A 7 0.060 1.645 1.512 0.00 0.00 +0.150 HD ATOM 4 C VAL A 6 0.425 1.745 3.515 0.00 0.00 +0.234 C ATOM 5 O VAL A 6 -0.035 1.864 4.651 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA VAL A 6 1.941 1.554 3.248 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N VAL A 6 2.202 1.075 1.881 0.00 0.00 -0.302 N ATOM 8 H VAL A 6 2.797 1.663 1.308 0.00 0.00 +0.150 HD ATOM 9 C GLU A 5 2.258 -0.279 1.596 0.00 0.00 +0.234 C ATOM 10 O GLU A 5 1.857 -1.148 2.373 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA GLU A 5 2.885 -0.580 0.206 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N GLU A 5 3.893 -1.627 0.302 0.00 0.00 -0.302 N ATOM 13 H GLU A 5 4.029 -2.189 -0.529 0.00 0.00 +0.150 HD ATOM 14 C ALA A 4 5.072 -1.333 0.975 0.00 0.00 +0.234 C ATOM 15 O ALA A 4 5.160 -0.421 1.795 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ALA A 4 6.254 -2.249 0.581 0.00 0.00 +0.156 C ATOM 17 CB ALA A 4 6.023 -3.667 1.082 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 18 N ALA A 4 7.503 -1.726 1.111 0.00 0.00 -0.303 N ATOM 19 H ALA A 4 7.642 -1.850 2.107 0.00 0.00 +0.149 HD ATOM 20 C ARG A 3 8.064 -0.583 0.542 0.00 0.00 +0.234 C ATOM 21 O ARG A 3 7.551 -0.004 -0.413 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 CA ARG A 3 9.347 -0.106 1.285 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 N ARG A 3 10.201 0.806 0.527 0.00 0.00 -0.302 N ATOM 24 H ARG A 3 10.785 1.417 1.081 0.00 0.00 +0.150 HD ATOM 25 C ALA A 2 10.755 0.418 -0.684 0.00 0.00 +0.234 C ATOM 26 O ALA A 2 10.283 -0.456 -1.401 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA ALA A 2 12.004 1.248 -1.079 0.00 0.00 +0.156 C ATOM 28 CB ALA A 2 11.621 2.699 -1.348 0.00 0.00 +0.038 C BRANCH 27 29 ATOM 29 N ALA A 2 12.652 0.690 -2.259 0.00 0.00 -0.303 N ATOM 30 H ALA A 2 12.224 0.917 -3.146 0.00 0.00 +0.149 HD ATOM 31 C SER A 1 13.375 -0.482 -2.173 0.00 0.00 +0.233 C ATOM 32 O SER A 1 13.476 -1.144 -1.141 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA SER A 1 13.913 -1.022 -3.513 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N SER A 1 12.829 -1.714 -4.261 0.00 0.00 -0.318 NA ATOM 35 H1 SER A 1 12.535 -2.510 -3.688 0.00 0.00 +0.119 HD ATOM 36 H2 SER A 1 11.999 -1.114 -4.282 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 CB SER A 1 14.552 0.066 -4.386 0.00 0.00 +0.183 C BRANCH 37 38 ATOM 38 OG SER A 1 15.008 -0.505 -5.612 0.00 0.00 -0.393 OA ATOM 39 H SER A 1 14.349 -1.198 -5.831 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 40 ATOM 40 CB ARG A 3 8.912 0.536 2.622 0.00 0.00 +0.033 C BRANCH 40 41 ATOM 41 CG ARG A 3 10.035 1.081 3.514 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 CD ARG A 3 11.123 0.061 3.851 0.00 0.00 +0.145 C BRANCH 42 43 ATOM 43 NE ARG A 3 12.065 0.719 4.750 0.00 0.00 -0.253 NA ATOM 44 CZ ARG A 3 12.955 -0.007 5.317 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 NH1 ARG A 3 13.776 0.543 6.242 0.00 0.00 -0.370 N ATOM 46 HH11 ARG A 3 14.760 0.356 6.109 0.00 0.00 +0.159 HD ATOM 47 HH12 ARG A 3 13.609 1.543 6.305 0.00 0.00 +0.159 HD ENDBRANCH 44 45 BRANCH 44 48 ATOM 48 NH2 ARG A 3 13.208 -1.325 5.173 0.00 0.00 -0.370 N ATOM 49 HH21 ARG A 3 12.956 -1.727 4.281 0.00 0.00 +0.159 HD ATOM 50 HH22 ARG A 3 14.087 -1.672 5.530 0.00 0.00 +0.159 HD ENDBRANCH 44 48 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 22 40 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 51 ATOM 51 CB GLU A 5 1.769 -0.908 -0.799 0.00 0.00 +0.043 C BRANCH 51 52 ATOM 52 CG GLU A 5 2.254 -1.347 -2.183 0.00 0.00 +0.123 C BRANCH 52 53 ATOM 53 CD GLU A 5 3.361 -0.481 -2.715 0.00 0.00 +0.305 C ATOM 54 OE1 GLU A 5 3.222 0.613 -3.240 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 OE2 GLU A 5 4.575 -1.011 -2.459 0.00 0.00 -0.481 OA ATOM 56 HE2 GLU A 5 5.224 -0.321 -2.728 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 11 51 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 57 ATOM 57 CB VAL A 6 2.749 2.854 3.494 0.00 0.00 +0.012 C ATOM 58 CG2 VAL A 6 2.247 4.061 2.694 0.00 0.00 +0.009 C ATOM 59 CG1 VAL A 6 2.825 3.209 4.980 0.00 0.00 +0.009 C ENDBRANCH 6 57 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 62 ATOM 60 N LEU A 8 -3.848 0.885 2.035 0.00 0.00 -0.302 N ATOM 61 H LEU A 8 -4.301 1.647 2.529 0.00 0.00 +0.150 HD ATOM 62 C HIS A 7 -2.494 0.955 1.780 0.00 0.00 +0.234 C ATOM 63 O HIS A 7 -1.912 0.156 1.047 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 CA LEU A 8 -4.744 0.054 1.239 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LEU A 8 -5.833 0.997 0.674 0.00 0.00 +0.234 C ATOM 66 N ARG A 9 -6.511 0.500 -0.414 0.00 0.00 -0.302 N ATOM 67 H ARG A 9 -6.223 -0.388 -0.811 0.00 0.00 +0.150 HD ATOM 68 O LEU A 8 -6.129 2.052 1.229 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA ARG A 9 -7.417 1.322 -1.228 0.00 0.00 +0.159 C BRANCH 69 70 ATOM 70 C ARG A 9 -8.764 0.609 -1.503 0.00 0.00 +0.234 C ATOM 71 N LYS A 10 -9.114 -0.347 -0.568 0.00 0.00 -0.302 N ATOM 72 H LYS A 10 -8.727 -0.205 0.358 0.00 0.00 +0.150 HD ATOM 73 O ARG A 9 -9.522 0.936 -2.409 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 CA LYS A 10 -10.423 -0.974 -0.675 0.00 0.00 +0.159 C BRANCH 74 75 ATOM 75 C LYS A 10 -11.491 -0.014 -0.101 0.00 0.00 +0.234 C ATOM 76 N UNK A 11 -12.757 -0.175 -0.613 0.00 0.00 -0.301 N ATOM 77 H UNK A 11 -12.908 -0.765 -1.429 0.00 0.00 +0.150 HD ATOM 78 O LYS A 10 -11.248 0.811 0.780 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C UNK A 11 -13.861 0.717 -0.251 0.00 0.00 +0.184 C BRANCH 79 80 ATOM 80 C UNK A 11 -15.146 0.172 -0.878 0.00 0.00 +0.233 C ATOM 81 O UNK A 11 -15.165 -0.721 -1.726 0.00 0.00 -0.274 OA ATOM 82 N UNK A 11 -16.310 0.746 -0.454 0.00 0.00 -0.328 N ATOM 83 H UNK A 11 -16.350 1.367 0.345 0.00 0.00 +0.145 HD ATOM 84 H UNK A 11 -17.181 0.349 -0.782 0.00 0.00 +0.145 HD ENDBRANCH 79 80 BRANCH 79 85 ATOM 85 C UNK A 11 -13.611 2.172 -0.693 0.00 0.00 +0.187 C BRANCH 85 86 ATOM 86 O UNK A 11 -12.918 2.908 0.318 0.00 0.00 -0.393 OA ATOM 87 H UNK A 11 -12.143 2.354 0.575 0.00 0.00 +0.209 HD ENDBRANCH 85 86 ENDBRANCH 79 85 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 88 ATOM 88 CB LYS A 10 -10.477 -2.305 0.081 0.00 0.00 +0.032 C BRANCH 88 89 ATOM 89 CG LYS A 10 -9.407 -3.326 -0.321 0.00 0.00 +0.003 C BRANCH 89 90 ATOM 90 CD LYS A 10 -9.295 -3.640 -1.816 0.00 0.00 +0.015 C BRANCH 90 91 ATOM 91 CE LYS A 10 -10.602 -4.118 -2.442 0.00 0.00 +0.077 C BRANCH 91 92 ATOM 92 NZ LYS A 10 -10.382 -4.471 -3.841 0.00 0.00 -0.330 NA ATOM 93 HZ1 LYS A 10 -9.710 -5.239 -3.893 0.00 0.00 +0.118 HD ATOM 94 HZ2 LYS A 10 -11.251 -4.814 -4.246 0.00 0.00 +0.118 HD ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 74 88 ENDBRANCH 71 74 ENDBRANCH 69 70 BRANCH 69 95 ATOM 95 CB ARG A 9 -6.759 1.730 -2.562 0.00 0.00 +0.033 C BRANCH 95 96 ATOM 96 CG ARG A 9 -6.199 0.524 -3.325 0.00 0.00 +0.026 C BRANCH 96 97 ATOM 97 CD ARG A 9 -5.835 0.832 -4.774 0.00 0.00 +0.145 C BRANCH 97 98 ATOM 98 NE ARG A 9 -4.961 -0.220 -5.282 0.00 0.00 -0.253 NA ATOM 99 CZ ARG A 9 -5.447 -1.356 -5.609 0.00 0.00 +0.188 C BRANCH 99 100 ATOM 100 NH2 ARG A 9 -4.601 -2.357 -5.946 0.00 0.00 -0.370 N ATOM 101 HH21 ARG A 9 -3.657 -1.982 -5.996 0.00 0.00 +0.159 HD ATOM 102 HH22 ARG A 9 -4.832 -2.848 -6.798 0.00 0.00 +0.159 HD ENDBRANCH 99 100 BRANCH 99 103 ATOM 103 NH1 ARG A 9 -6.731 -1.780 -5.616 0.00 0.00 -0.370 N ATOM 104 HH11 ARG A 9 -6.918 -2.677 -6.050 0.00 0.00 +0.159 HD ATOM 105 HH12 ARG A 9 -7.426 -1.076 -5.858 0.00 0.00 +0.159 HD ENDBRANCH 99 103 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 69 95 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 106 ATOM 106 CB LEU A 8 -5.393 -1.043 2.089 0.00 0.00 +0.034 C BRANCH 106 108 ATOM 107 CD1 LEU A 8 -5.145 -3.167 3.402 0.00 0.00 +0.007 C ATOM 108 CG LEU A 8 -4.477 -2.241 2.384 0.00 0.00 -0.015 C ATOM 109 CD2 LEU A 8 -4.118 -3.026 1.122 0.00 0.00 +0.007 C ENDBRANCH 106 108 ENDBRANCH 64 106 ENDBRANCH 60 64 ENDBRANCH 1 62 BRANCH 1 110 ATOM 110 CB HIS A 7 -2.215 3.501 1.849 0.00 0.00 +0.086 C BRANCH 110 111 ATOM 111 CG HIS A 7 -1.757 3.781 0.451 0.00 0.00 +0.038 A ATOM 112 ND1 HIS A 7 -1.492 5.063 0.019 0.00 0.00 -0.348 N ATOM 113 HD1 HIS A 7 -1.569 5.912 0.564 0.00 0.00 +0.166 HD ATOM 114 CE1 HIS A 7 -1.114 4.996 -1.292 0.00 0.00 +0.196 A ATOM 115 NE2 HIS A 7 -1.105 3.755 -1.722 0.00 0.00 -0.244 NA ATOM 116 CD2 HIS A 7 -1.533 2.997 -0.661 0.00 0.00 +0.133 A ENDBRANCH 110 111 ENDBRANCH 1 110 TORSDOF 52