REMARK Name = BDB061457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 7 4.685 -1.089 0.115 0.00 0.00 +0.162 C ATOM 2 C ILE A 7 3.722 0.076 0.468 0.00 0.00 +0.234 C ATOM 3 O ILE A 7 2.496 -0.085 0.475 0.00 0.00 -0.274 OA ATOM 4 N UNK A 1 4.171 1.310 0.839 0.00 0.00 -0.301 N ATOM 5 H UNK A 1 3.403 1.960 0.979 0.00 0.00 +0.150 HD ATOM 6 C UNK A 1 5.502 1.911 1.078 0.00 0.00 +0.184 C ATOM 7 C UNK A 1 6.118 2.470 -0.223 0.00 0.00 +0.236 C ATOM 8 O UNK A 1 5.609 2.278 -1.328 0.00 0.00 -0.274 OA ATOM 9 N UNK A 1 7.257 3.224 -0.211 0.00 0.00 -0.302 N ATOM 10 H UNK A 1 7.539 3.484 -1.148 0.00 0.00 +0.150 HD ATOM 11 C UNK A 1 7.878 3.979 0.879 0.00 0.00 +0.159 C ATOM 12 C UNK A 1 7.963 5.522 0.682 0.00 0.00 +0.234 C ATOM 13 O UNK A 1 8.800 6.199 1.284 0.00 0.00 -0.274 OA ATOM 14 N UNK A 1 7.028 6.185 -0.056 0.00 0.00 -0.305 N ATOM 15 H UNK A 1 7.128 7.199 -0.047 0.00 0.00 +0.149 HD ATOM 16 C UNK A 1 5.756 5.689 -0.547 0.00 0.00 +0.200 C ATOM 17 C UNK A 1 4.766 6.820 -0.816 0.00 0.00 +0.231 C ATOM 18 O UNK A 1 5.108 8.003 -0.831 0.00 0.00 -0.274 OA ATOM 19 N UNK A 1 3.465 6.484 -1.066 0.00 0.00 -0.305 N ATOM 20 H UNK A 1 2.858 7.292 -1.159 0.00 0.00 +0.149 HD ATOM 21 C UNK A 1 2.873 5.158 -0.977 0.00 0.00 +0.200 C ATOM 22 C UNK A 1 2.516 4.840 0.478 0.00 0.00 +0.231 C ATOM 23 O UNK A 1 3.245 4.133 1.181 0.00 0.00 -0.274 OA ATOM 24 N UNK A 1 1.421 5.414 1.035 0.00 0.00 -0.302 N ATOM 25 H UNK A 1 1.296 5.230 2.027 0.00 0.00 +0.150 HD ATOM 26 C UNK A 1 0.318 6.139 0.390 0.00 0.00 +0.168 C ATOM 27 C UNK A 1 -0.840 5.183 0.084 0.00 0.00 +0.101 C ATOM 28 S UNK A 1 -1.581 4.475 1.608 0.00 0.00 -0.149 S ATOM 29 C UNK A 1 -3.264 4.169 0.998 0.00 0.00 +0.164 C ATOM 30 C UNK A 1 -4.010 5.446 0.626 0.00 0.00 +0.223 C ATOM 31 O UNK A 1 -3.540 6.579 0.732 0.00 0.00 -0.275 OA ATOM 32 N UNK A 1 -5.284 5.311 0.146 0.00 0.00 -0.303 N ATOM 33 H UNK A 1 -5.632 6.183 -0.241 0.00 0.00 +0.149 HD ATOM 34 C UNK A 1 -5.878 4.087 -0.415 0.00 0.00 +0.163 C ATOM 35 C UNK A 1 -5.523 4.092 -1.903 0.00 0.00 +0.234 C ATOM 36 O UNK A 1 -5.514 5.147 -2.548 0.00 0.00 -0.274 OA ATOM 37 N LEU A 2 -5.294 2.938 -2.576 0.00 0.00 -0.302 N ATOM 38 H LEU A 2 -4.952 3.171 -3.503 0.00 0.00 +0.150 HD ATOM 39 CA LEU A 2 -4.886 1.592 -2.122 0.00 0.00 +0.159 C ATOM 40 C LEU A 2 -3.333 1.517 -2.213 0.00 0.00 +0.234 C ATOM 41 O LEU A 2 -2.699 2.501 -2.624 0.00 0.00 -0.274 OA ATOM 42 N ARG A 3 -2.571 0.492 -1.752 0.00 0.00 -0.302 N ATOM 43 H ARG A 3 -1.607 0.655 -2.031 0.00 0.00 +0.150 HD ATOM 44 CA ARG A 3 -2.816 -0.911 -1.354 0.00 0.00 +0.159 C ATOM 45 C ARG A 3 -3.009 -1.775 -2.627 0.00 0.00 +0.234 C ATOM 46 O ARG A 3 -3.004 -1.256 -3.748 0.00 0.00 -0.274 OA ATOM 47 N PHE A 4 -3.163 -3.118 -2.596 0.00 0.00 -0.302 N ATOM 48 H PHE A 4 -3.274 -3.502 -3.535 0.00 0.00 +0.150 HD ATOM 49 CA PHE A 4 -2.959 -4.137 -1.553 0.00 0.00 +0.163 C ATOM 50 C PHE A 4 -2.234 -5.280 -2.282 0.00 0.00 +0.234 C ATOM 51 O PHE A 4 -2.715 -5.772 -3.309 0.00 0.00 -0.274 OA ATOM 52 N LYS A 5 -1.055 -5.775 -1.828 0.00 0.00 -0.302 N ATOM 53 H LYS A 5 -0.682 -6.473 -2.472 0.00 0.00 +0.150 HD ATOM 54 CA LYS A 5 -0.022 -5.149 -0.981 0.00 0.00 +0.159 C ATOM 55 C LYS A 5 1.316 -5.645 -1.591 0.00 0.00 +0.234 C ATOM 56 O LYS A 5 1.310 -6.317 -2.633 0.00 0.00 -0.274 OA ATOM 57 N HIS A 6 2.537 -5.395 -1.074 0.00 0.00 -0.302 N ATOM 58 H HIS A 6 3.248 -5.681 -1.737 0.00 0.00 +0.150 HD ATOM 59 CA HIS A 6 3.019 -4.607 0.075 0.00 0.00 +0.165 C ATOM 60 C HIS A 6 3.247 -3.140 -0.390 0.00 0.00 +0.234 C ATOM 61 O HIS A 6 2.671 -2.683 -1.373 0.00 0.00 -0.274 OA ATOM 62 N ILE A 7 4.108 -2.415 0.400 0.00 0.00 -0.302 N ATOM 63 H ILE A 7 4.107 -2.652 1.385 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 64 ATOM 64 C UNK A 1 -0.061 7.360 1.258 0.00 0.00 +0.232 C ATOM 65 O UNK A 1 0.644 7.774 2.178 0.00 0.00 -0.274 OA ATOM 66 N UNK A 1 -1.173 8.068 0.897 0.00 0.00 -0.328 N ATOM 67 H UNK A 1 -1.388 8.819 1.542 0.00 0.00 +0.145 HD ATOM 68 H UNK A 1 -2.017 7.557 0.630 0.00 0.00 +0.145 HD ENDBRANCH 26 64 BRANCH 1 69 ATOM 69 CB ILE A 7 5.487 -0.964 -1.210 0.00 0.00 +0.015 C ATOM 70 CG2 ILE A 7 6.464 -2.139 -1.375 0.00 0.00 +0.010 C BRANCH 69 72 ATOM 71 CD1 ILE A 7 5.423 -0.209 -3.658 0.00 0.00 +0.004 C ATOM 72 CG1 ILE A 7 4.634 -0.763 -2.475 0.00 0.00 +0.002 C ENDBRANCH 69 72 ENDBRANCH 1 69 BRANCH 39 73 ATOM 73 CB LEU A 2 -5.701 0.516 -2.863 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 CG LEU A 2 -6.059 0.664 -4.365 0.00 0.00 -0.015 C ATOM 75 CD2 LEU A 2 -4.891 1.006 -5.285 0.00 0.00 +0.007 C ATOM 76 CD1 LEU A 2 -7.232 1.624 -4.609 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 39 73 BRANCH 44 77 ATOM 77 CB ARG A 3 -3.852 -1.082 -0.243 0.00 0.00 +0.033 C BRANCH 77 78 ATOM 78 CG ARG A 3 -3.539 -0.258 1.016 0.00 0.00 +0.023 C BRANCH 78 79 ATOM 79 CD ARG A 3 -4.319 -0.718 2.255 0.00 0.00 +0.115 C BRANCH 79 80 ATOM 80 NE ARG A 3 -5.739 -0.463 2.143 0.00 0.00 -0.356 N ATOM 81 HE ARG A 3 -5.990 0.520 2.167 0.00 0.00 +0.162 HD BRANCH 80 82 ATOM 82 CZ ARG A 3 -6.653 -1.256 1.548 0.00 0.00 +0.188 C ATOM 83 NH1 ARG A 3 -6.538 -2.466 1.154 0.00 0.00 -0.269 NA ATOM 84 HH1 ARG A 3 -5.618 -2.817 1.406 0.00 0.00 +0.190 HD BRANCH 82 85 ATOM 85 NH2 ARG A 3 -7.839 -0.644 1.385 0.00 0.00 -0.370 N ATOM 86 HH21 ARG A 3 -8.495 -1.333 1.019 0.00 0.00 +0.159 HD ATOM 87 HH22 ARG A 3 -8.200 -0.300 2.267 0.00 0.00 +0.159 HD ENDBRANCH 82 85 ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 44 77 BRANCH 34 88 ATOM 88 C UNK A 1 -7.410 4.096 -0.285 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C UNK A 1 -7.858 4.047 1.156 0.00 0.00 -0.045 A ATOM 90 C UNK A 1 -8.059 5.225 1.891 0.00 0.00 +0.007 A ATOM 91 C UNK A 1 -8.422 5.170 3.237 0.00 0.00 +0.045 A ATOM 92 C UNK A 1 -8.577 3.932 3.853 0.00 0.00 +0.117 A ATOM 93 C UNK A 1 -8.393 2.756 3.137 0.00 0.00 +0.045 A ATOM 94 C UNK A 1 -8.035 2.814 1.791 0.00 0.00 +0.007 A BRANCH 92 95 ATOM 95 O UNK A 1 -8.920 3.821 5.166 0.00 0.00 -0.507 OA ATOM 96 H UNK A 1 -8.970 4.704 5.560 0.00 0.00 +0.292 HD ENDBRANCH 92 95 ENDBRANCH 88 89 ENDBRANCH 34 88 BRANCH 11 97 ATOM 97 C UNK A 1 9.258 3.375 1.231 0.00 0.00 +0.034 C BRANCH 97 98 ATOM 98 C UNK A 1 10.458 3.701 0.306 0.00 0.00 -0.015 C ATOM 99 C UNK A 1 11.695 2.946 0.806 0.00 0.00 +0.007 C ATOM 100 C UNK A 1 10.223 3.373 -1.168 0.00 0.00 +0.007 C ENDBRANCH 97 98 ENDBRANCH 11 97 BRANCH 49 101 ATOM 101 CB PHE A 4 -4.330 -4.666 -1.091 0.00 0.00 +0.067 C BRANCH 101 102 ATOM 102 CG PHE A 4 -4.278 -5.690 0.016 0.00 0.00 -0.045 A ATOM 103 CD2 PHE A 4 -4.410 -7.054 -0.283 0.00 0.00 +0.004 A ATOM 104 CE2 PHE A 4 -4.424 -8.006 0.736 0.00 0.00 +0.000 A ATOM 105 CZ PHE A 4 -4.316 -7.605 2.067 0.00 0.00 +0.000 A ATOM 106 CE1 PHE A 4 -4.169 -6.255 2.374 0.00 0.00 +0.000 A ATOM 107 CD1 PHE A 4 -4.134 -5.305 1.354 0.00 0.00 +0.004 A ENDBRANCH 101 102 ENDBRANCH 49 101 BRANCH 54 108 ATOM 108 CB LYS A 5 -0.275 -5.487 0.492 0.00 0.00 +0.032 C BRANCH 108 109 ATOM 109 CG LYS A 5 0.118 -6.910 0.893 0.00 0.00 +0.003 C BRANCH 109 110 ATOM 110 CD LYS A 5 -0.248 -7.297 2.334 0.00 0.00 +0.015 C BRANCH 110 111 ATOM 111 CE LYS A 5 0.227 -6.333 3.424 0.00 0.00 +0.077 C BRANCH 111 112 ATOM 112 NZ LYS A 5 -0.665 -5.184 3.577 0.00 0.00 -0.330 NA ATOM 113 HZ1 LYS A 5 -0.351 -4.630 4.374 0.00 0.00 +0.118 HD ATOM 114 HZ2 LYS A 5 -1.597 -5.519 3.818 0.00 0.00 +0.118 HD ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 54 108 BRANCH 6 115 ATOM 115 C UNK A 1 6.473 1.049 1.886 0.00 0.00 +0.187 C BRANCH 115 116 ATOM 116 O UNK A 1 5.817 0.281 2.899 0.00 0.00 -0.393 OA ATOM 117 H UNK A 1 5.334 0.899 3.478 0.00 0.00 +0.209 HD ENDBRANCH 115 116 ENDBRANCH 6 115 BRANCH 59 118 ATOM 118 CB HIS A 6 4.331 -5.242 0.590 0.00 0.00 +0.088 C BRANCH 118 119 ATOM 119 CG HIS A 6 4.131 -6.573 1.225 0.00 0.00 +0.061 A ATOM 120 ND1 HIS A 6 3.781 -6.665 2.552 0.00 0.00 -0.241 NA ATOM 121 CE1 HIS A 6 3.725 -7.950 2.813 0.00 0.00 +0.196 A ATOM 122 NE2 HIS A 6 4.005 -8.699 1.706 0.00 0.00 -0.351 N ATOM 123 HE2 HIS A 6 4.026 -9.707 1.668 0.00 0.00 +0.166 HD ATOM 124 CD2 HIS A 6 4.275 -7.832 0.682 0.00 0.00 +0.107 A ENDBRANCH 118 119 ENDBRANCH 59 118 TORSDOF 27