REMARK Name = BDB044262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -0.109 -1.074 -0.213 0.00 0.00 -0.310 N ATOM 2 H UNK A 0 -0.176 -1.855 0.430 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -1.268 -0.527 -0.719 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -1.287 0.467 -1.443 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -2.557 -1.273 -0.325 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -3.703 -0.423 -0.663 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -3.709 -0.057 -1.611 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -4.345 0.334 0.290 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -4.053 0.317 1.484 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -5.521 1.162 -0.258 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -6.647 0.940 0.649 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -6.596 1.393 1.554 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -7.402 -0.213 0.556 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -7.161 -1.103 -0.258 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -8.553 -0.280 1.581 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -9.771 -0.771 0.946 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -10.513 0.062 0.142 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -10.125 1.206 -0.128 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -10.168 -2.060 1.484 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -8.925 -2.570 2.195 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -8.252 -1.291 2.687 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -11.808 -0.486 -0.486 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -12.630 0.694 -0.802 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -12.130 1.419 -1.308 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -13.534 1.164 0.131 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -13.869 0.526 1.129 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -14.088 2.571 -0.181 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -15.292 2.840 0.649 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -15.355 2.071 1.330 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -15.039 4.086 1.379 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -13.533 4.183 1.495 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -13.064 3.649 0.157 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -11.448 -1.271 -1.756 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 -12.622 -1.984 -2.340 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 -13.568 -1.367 -3.122 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 -13.588 -0.390 -3.384 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 -14.486 -2.312 -3.484 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 -14.187 -3.490 -2.985 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 -13.034 -3.298 -2.267 0.00 0.00 +0.133 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 40 ATOM 40 C UNK A 0 -5.148 2.648 -0.321 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -4.622 3.041 -1.681 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -3.251 3.009 -1.955 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -2.777 3.335 -3.227 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -3.669 3.700 -4.233 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -5.036 3.743 -3.970 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -5.511 3.413 -2.699 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 47 ATOM 47 C UNK A 0 -2.646 -2.615 -1.065 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 -3.648 -3.542 -0.458 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 -4.999 -3.285 -0.400 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 -5.484 -2.448 -0.714 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 -5.590 -4.360 0.202 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 -4.713 -5.273 0.544 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 -3.503 -4.778 0.136 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 C UNK A 0 1.228 -0.481 -0.379 0.00 0.00 +0.087 C BRANCH 54 55 ATOM 55 C UNK A 0 1.704 -0.464 -1.849 0.00 0.00 +0.026 C BRANCH 55 56 ATOM 56 C UNK A 0 2.183 -1.829 -2.391 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 1.093 -2.898 -2.423 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 2.756 -1.648 -3.801 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 1.267 0.934 0.272 0.00 0.00 +0.103 C BRANCH 59 60 ATOM 60 N VAL A 1 2.572 1.548 0.534 0.00 0.00 -0.304 NA ATOM 61 H VAL A 1 2.418 2.543 0.700 0.00 0.00 +0.123 HD BRANCH 60 62 ATOM 62 CA VAL A 1 3.417 1.021 1.639 0.00 0.00 +0.143 C BRANCH 62 65 ATOM 63 N VAL A 1 5.430 -0.378 1.993 0.00 0.00 -0.302 N ATOM 64 H VAL A 1 5.614 0.364 2.655 0.00 0.00 +0.150 HD ATOM 65 C VAL A 1 4.388 -0.092 1.124 0.00 0.00 +0.231 C ATOM 66 O VAL A 1 4.256 -0.658 0.043 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 CA VAL A 1 6.653 -1.104 1.604 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C VAL A 1 7.630 -0.041 1.030 0.00 0.00 +0.234 C ATOM 69 N VAL A 1 8.963 -0.284 1.274 0.00 0.00 -0.302 N ATOM 70 H VAL A 1 9.269 -1.141 1.729 0.00 0.00 +0.150 HD ATOM 71 O VAL A 1 7.258 0.984 0.462 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA VAL A 1 10.018 0.636 0.839 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 C VAL A 1 11.350 -0.139 0.957 0.00 0.00 +0.234 C ATOM 74 N LYS A 2 12.414 0.414 0.282 0.00 0.00 -0.301 N ATOM 75 H LYS A 2 12.292 1.337 -0.122 0.00 0.00 +0.150 HD ATOM 76 O VAL A 1 11.453 -1.160 1.638 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA LYS A 2 13.771 -0.104 0.424 0.00 0.00 +0.182 C BRANCH 77 78 ATOM 78 C LYS A 2 14.353 0.427 1.742 0.00 0.00 +0.325 C ATOM 79 O LYS A 2 14.021 1.444 2.334 0.00 0.00 -0.249 OA BRANCH 78 80 ATOM 80 OXT LYS A 2 15.369 -0.332 2.203 0.00 0.00 -0.479 OA ATOM 81 HXT LYS A 2 15.658 0.104 3.031 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 CB LYS A 2 14.679 0.348 -0.728 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 CG LYS A 2 14.408 -0.329 -2.080 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 CD LYS A 2 13.055 -0.042 -2.738 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 2 12.806 1.441 -3.016 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 2 11.456 1.622 -3.533 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 2 11.283 2.618 -3.680 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 2 11.380 1.187 -4.454 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 77 82 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 89 ATOM 89 CB VAL A 1 10.057 1.899 1.723 0.00 0.00 +0.086 C BRANCH 89 90 ATOM 90 CG VAL A 1 10.872 3.003 1.139 0.00 0.00 +0.038 A ATOM 91 ND1 VAL A 1 12.097 3.384 1.635 0.00 0.00 -0.348 N ATOM 92 HD1 VAL A 1 12.614 2.941 2.390 0.00 0.00 +0.166 HD ATOM 93 CE1 VAL A 1 12.569 4.386 0.836 0.00 0.00 +0.196 A ATOM 94 NE2 VAL A 1 11.724 4.673 -0.127 0.00 0.00 -0.244 NA ATOM 95 CD2 VAL A 1 10.655 3.836 0.063 0.00 0.00 +0.133 A ENDBRANCH 89 90 ENDBRANCH 72 89 ENDBRANCH 69 72 ENDBRANCH 67 68 BRANCH 67 96 ATOM 96 CB VAL A 1 6.477 -2.363 0.713 0.00 0.00 +0.015 C ATOM 97 CG2 VAL A 1 7.808 -3.086 0.448 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 CD1 VAL A 1 5.771 -3.944 2.646 0.00 0.00 +0.004 C ATOM 99 CG1 VAL A 1 5.440 -3.367 1.276 0.00 0.00 +0.002 C ENDBRANCH 96 99 ENDBRANCH 67 96 ENDBRANCH 63 67 ENDBRANCH 62 65 BRANCH 62 100 ATOM 100 CB VAL A 1 2.683 0.720 2.979 0.00 0.00 +0.009 C ATOM 101 CG2 VAL A 1 3.557 1.018 4.208 0.00 0.00 +0.009 C ATOM 102 CG1 VAL A 1 2.120 -0.699 3.109 0.00 0.00 +0.009 C ENDBRANCH 62 100 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 38