REMARK Name = BDB065195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C VAL A 6 -1.145 -2.167 0.222 0.00 0.00 +0.234 C ATOM 2 N HIS A 7 -1.765 -1.299 -0.659 0.00 0.00 -0.302 N ATOM 3 H HIS A 7 -1.259 -1.172 -1.536 0.00 0.00 +0.150 HD ATOM 4 O VAL A 6 -1.750 -2.765 1.104 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA VAL A 6 0.394 -2.207 0.033 0.00 0.00 +0.161 C BRANCH 5 7 ATOM 6 C GLU A 5 1.474 -1.841 -2.313 0.00 0.00 +0.234 C ATOM 7 N VAL A 6 0.653 -2.410 -1.401 0.00 0.00 -0.302 N ATOM 8 H VAL A 6 0.137 -3.177 -1.818 0.00 0.00 +0.150 HD ATOM 9 O GLU A 5 1.560 -2.437 -3.402 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA GLU A 5 2.450 -0.676 -2.043 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C ALA A 4 4.923 -0.750 -1.450 0.00 0.00 +0.234 C ATOM 12 N GLU A 5 3.745 -1.341 -1.835 0.00 0.00 -0.302 N ATOM 13 H GLU A 5 3.830 -2.217 -2.349 0.00 0.00 +0.150 HD ATOM 14 O ALA A 4 4.984 0.350 -0.895 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA ALA A 4 6.178 -1.588 -1.770 0.00 0.00 +0.156 C ATOM 16 CB ALA A 4 6.430 -1.601 -3.273 0.00 0.00 +0.038 C BRANCH 15 18 ATOM 17 C ARG A 3 8.237 -1.792 -0.399 0.00 0.00 +0.234 C ATOM 18 N ALA A 4 7.331 -1.012 -1.087 0.00 0.00 -0.303 N ATOM 19 H ALA A 4 7.506 -0.024 -1.217 0.00 0.00 +0.149 HD ATOM 20 O ARG A 3 8.104 -3.008 -0.284 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA ARG A 3 9.502 -1.054 0.080 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C ALA A 2 9.968 0.747 1.710 0.00 0.00 +0.234 C ATOM 23 N ARG A 3 9.119 0.172 0.791 0.00 0.00 -0.302 N ATOM 24 H ARG A 3 8.228 0.609 0.601 0.00 0.00 +0.150 HD ATOM 25 O ALA A 2 11.029 0.225 2.054 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA ALA A 2 9.489 2.100 2.286 0.00 0.00 +0.156 C ATOM 27 CB ALA A 2 8.354 1.889 3.277 0.00 0.00 +0.038 C BRANCH 26 29 ATOM 28 C SER A 1 11.604 3.299 2.131 0.00 0.00 +0.236 C ATOM 29 N ALA A 2 10.644 2.720 2.936 0.00 0.00 -0.303 N ATOM 30 H ALA A 2 10.966 2.212 3.747 0.00 0.00 +0.149 HD ATOM 31 O SER A 1 11.341 3.643 0.971 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 CA SER A 1 13.007 3.578 2.735 0.00 0.00 +0.184 C BRANCH 32 34 ATOM 33 C UNK A 0 15.090 3.334 1.262 0.00 0.00 +0.231 C ATOM 34 N SER A 1 13.847 3.841 1.542 0.00 0.00 -0.301 N ATOM 35 H SER A 1 13.311 4.214 0.755 0.00 0.00 +0.150 HD ATOM 36 O UNK A 0 15.800 2.757 2.086 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C UNK A 0 15.565 3.584 -0.173 0.00 0.00 +0.200 C BRANCH 37 40 ATOM 38 C UNK A 0 16.856 0.258 -1.430 0.00 0.00 +0.109 C ATOM 39 C UNK A 0 15.876 1.376 -1.196 0.00 0.00 +0.210 C ATOM 40 N UNK A 0 16.419 2.489 -0.587 0.00 0.00 -0.307 N ATOM 41 H UNK A 0 17.252 2.339 -0.028 0.00 0.00 +0.149 HD ATOM 42 O UNK A 0 14.695 1.292 -1.526 0.00 0.00 -0.276 OA ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 43 ATOM 43 CB SER A 1 13.502 2.469 3.675 0.00 0.00 +0.187 C BRANCH 43 44 ATOM 44 OG SER A 1 14.665 2.880 4.397 0.00 0.00 -0.393 OA ATOM 45 H SER A 1 15.391 2.872 3.733 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 32 43 ENDBRANCH 28 32 ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 46 ATOM 46 CB ARG A 3 10.403 -0.712 -1.124 0.00 0.00 +0.033 C BRANCH 46 47 ATOM 47 CG ARG A 3 11.038 -1.950 -1.770 0.00 0.00 +0.023 C BRANCH 47 48 ATOM 48 CD ARG A 3 12.419 -2.288 -1.198 0.00 0.00 +0.115 C BRANCH 48 49 ATOM 49 NE ARG A 3 13.455 -1.451 -1.787 0.00 0.00 -0.356 N ATOM 50 HE ARG A 3 13.491 -0.508 -1.399 0.00 0.00 +0.162 HD BRANCH 49 51 ATOM 51 CZ ARG A 3 13.844 -1.512 -3.082 0.00 0.00 +0.188 C ATOM 52 NH1 ARG A 3 14.307 -0.508 -3.739 0.00 0.00 -0.269 NA ATOM 53 HH1 ARG A 3 14.309 0.308 -3.106 0.00 0.00 +0.190 HD BRANCH 51 54 ATOM 54 NH2 ARG A 3 13.736 -2.704 -3.692 0.00 0.00 -0.370 N ATOM 55 HH21 ARG A 3 14.116 -3.457 -3.135 0.00 0.00 +0.159 HD ATOM 56 HH22 ARG A 3 14.196 -2.657 -4.595 0.00 0.00 +0.159 HD ENDBRANCH 51 54 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 21 46 ENDBRANCH 17 21 ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 57 ATOM 57 CB GLU A 5 2.035 0.390 -1.032 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 CG GLU A 5 2.504 1.796 -1.436 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 CD GLU A 5 2.807 2.643 -0.227 0.00 0.00 +0.305 C ATOM 60 OE1 GLU A 5 2.094 3.559 0.155 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 OE2 GLU A 5 3.950 2.292 0.405 0.00 0.00 -0.481 OA ATOM 62 HE2 GLU A 5 4.408 1.536 -0.042 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 10 57 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 63 ATOM 63 CB VAL A 6 1.080 -3.264 0.927 0.00 0.00 +0.012 C ATOM 64 CG2 VAL A 6 0.786 -4.708 0.507 0.00 0.00 +0.009 C ATOM 65 CG1 VAL A 6 2.595 -3.045 0.994 0.00 0.00 +0.009 C ENDBRANCH 5 63 ENDBRANCH 1 5 BRANCH 2 66 ATOM 66 CA HIS A 7 -3.218 -1.310 -0.820 0.00 0.00 +0.165 C BRANCH 66 67 ATOM 67 C HIS A 7 -3.943 -0.774 0.430 0.00 0.00 +0.234 C ATOM 68 N LEU A 8 -5.207 -1.297 0.607 0.00 0.00 -0.302 N ATOM 69 H LEU A 8 -5.563 -2.013 -0.016 0.00 0.00 +0.150 HD ATOM 70 O HIS A 7 -3.477 0.087 1.173 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 CA LEU A 8 -6.036 -0.972 1.760 0.00 0.00 +0.159 C BRANCH 71 72 ATOM 72 C LEU A 8 -7.518 -1.235 1.395 0.00 0.00 +0.234 C ATOM 73 N ARG A 9 -8.424 -0.885 2.375 0.00 0.00 -0.302 N ATOM 74 H ARG A 9 -8.082 -0.214 3.056 0.00 0.00 +0.150 HD ATOM 75 O LEU A 8 -7.844 -1.698 0.302 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 CA ARG A 9 -9.864 -0.766 2.123 0.00 0.00 +0.159 C BRANCH 76 77 ATOM 77 C ARG A 9 -10.093 0.611 1.444 0.00 0.00 +0.234 C ATOM 78 N LYS A 10 -10.911 0.649 0.337 0.00 0.00 -0.302 N ATOM 79 H LYS A 10 -11.524 -0.143 0.176 0.00 0.00 +0.150 HD ATOM 80 O ARG A 9 -9.555 1.623 1.900 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 CA LYS A 10 -11.366 1.908 -0.256 0.00 0.00 +0.159 C BRANCH 81 82 ATOM 82 C LYS A 10 -12.451 2.493 0.690 0.00 0.00 +0.234 C ATOM 83 N UNK A 11 -12.689 3.841 0.613 0.00 0.00 -0.301 N ATOM 84 H UNK A 11 -12.038 4.451 0.127 0.00 0.00 +0.150 HD ATOM 85 O LYS A 10 -13.154 1.770 1.401 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 C UNK A 11 -13.619 4.532 1.514 0.00 0.00 +0.184 C BRANCH 86 87 ATOM 87 C UNK A 11 -13.386 6.039 1.353 0.00 0.00 +0.233 C ATOM 88 O UNK A 11 -12.688 6.513 0.459 0.00 0.00 -0.274 OA ATOM 89 N UNK A 11 -13.991 6.850 2.268 0.00 0.00 -0.328 N ATOM 90 H UNK A 11 -14.385 6.497 3.131 0.00 0.00 +0.145 HD ATOM 91 H UNK A 11 -13.766 7.838 2.225 0.00 0.00 +0.145 HD ENDBRANCH 86 87 BRANCH 86 92 ATOM 92 C UNK A 11 -15.084 4.168 1.236 0.00 0.00 +0.187 C BRANCH 92 93 ATOM 93 O UNK A 11 -15.473 3.005 1.970 0.00 0.00 -0.393 OA ATOM 94 H UNK A 11 -14.773 2.331 1.818 0.00 0.00 +0.209 HD ENDBRANCH 92 93 ENDBRANCH 86 92 ENDBRANCH 83 86 ENDBRANCH 81 82 BRANCH 81 95 ATOM 95 CB LYS A 10 -10.204 2.841 -0.640 0.00 0.00 +0.032 C BRANCH 95 96 ATOM 96 CG LYS A 10 -10.478 3.596 -1.948 0.00 0.00 +0.003 C BRANCH 96 97 ATOM 97 CD LYS A 10 -9.384 4.630 -2.233 0.00 0.00 +0.015 C BRANCH 97 98 ATOM 98 CE LYS A 10 -9.644 5.454 -3.495 0.00 0.00 +0.077 C BRANCH 98 99 ATOM 99 NZ LYS A 10 -9.557 4.663 -4.719 0.00 0.00 -0.330 NA ATOM 100 HZ1 LYS A 10 -10.258 3.924 -4.709 0.00 0.00 +0.118 HD ATOM 101 HZ2 LYS A 10 -8.652 4.194 -4.754 0.00 0.00 +0.118 HD ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 81 95 ENDBRANCH 78 81 ENDBRANCH 76 77 BRANCH 76 102 ATOM 102 CB ARG A 9 -10.553 -1.962 1.464 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 CG ARG A 9 -10.319 -3.294 2.177 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 CD ARG A 9 -11.141 -4.429 1.561 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 NE ARG A 9 -12.543 -4.313 1.939 0.00 0.00 -0.356 N ATOM 106 HE ARG A 9 -12.868 -5.106 2.479 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 CZ ARG A 9 -13.485 -3.830 1.099 0.00 0.00 +0.188 C ATOM 108 NH1 ARG A 9 -13.270 -3.299 -0.047 0.00 0.00 -0.269 NA ATOM 109 HH1 ARG A 9 -14.161 -3.050 -0.477 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 NH2 ARG A 9 -14.717 -3.944 1.637 0.00 0.00 -0.370 N ATOM 111 HH21 ARG A 9 -15.425 -3.377 1.188 0.00 0.00 +0.159 HD ATOM 112 HH22 ARG A 9 -14.715 -3.769 2.638 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 76 102 ENDBRANCH 73 76 ENDBRANCH 71 72 BRANCH 71 113 ATOM 113 CB LEU A 8 -5.562 -1.679 3.043 0.00 0.00 +0.034 C BRANCH 113 114 ATOM 114 CG LEU A 8 -5.209 -3.180 2.932 0.00 0.00 -0.015 C ATOM 115 CD2 LEU A 8 -4.605 -3.661 4.257 0.00 0.00 +0.007 C ATOM 116 CD1 LEU A 8 -6.407 -4.059 2.580 0.00 0.00 +0.007 C ENDBRANCH 113 114 ENDBRANCH 71 113 ENDBRANCH 68 71 ENDBRANCH 66 67 BRANCH 66 117 ATOM 117 CB HIS A 7 -3.651 -0.441 -2.016 0.00 0.00 +0.088 C BRANCH 117 118 ATOM 118 CG HIS A 7 -3.062 -0.911 -3.308 0.00 0.00 +0.061 A ATOM 119 ND1 HIS A 7 -1.703 -1.124 -3.419 0.00 0.00 -0.241 NA ATOM 120 CE1 HIS A 7 -1.517 -1.561 -4.646 0.00 0.00 +0.196 A ATOM 121 NE2 HIS A 7 -2.687 -1.594 -5.349 0.00 0.00 -0.351 N ATOM 122 HE2 HIS A 7 -2.792 -1.886 -6.311 0.00 0.00 +0.166 HD ATOM 123 CD2 HIS A 7 -3.684 -1.183 -4.506 0.00 0.00 +0.107 A ENDBRANCH 117 118 ENDBRANCH 66 117 ENDBRANCH 2 66 TORSDOF 54