REMARK Name = BDB049979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 7 -4.149 1.328 2.122 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N SER A 8 -6.385 0.756 1.095 0.00 0.00 -0.301 N ATOM 3 H SER A 8 -7.180 1.153 0.592 0.00 0.00 +0.150 HD ATOM 4 C LEU A 7 -5.424 1.700 1.335 0.00 0.00 +0.234 C ATOM 5 O LEU A 7 -5.607 2.858 0.932 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA SER A 8 -6.119 -0.640 0.689 0.00 0.00 +0.184 C BRANCH 6 9 ATOM 7 N SER A 9 -6.928 -2.123 -1.205 0.00 0.00 -0.300 N ATOM 8 H SER A 9 -7.598 -2.150 -1.972 0.00 0.00 +0.150 HD ATOM 9 C SER A 8 -7.124 -1.028 -0.412 0.00 0.00 +0.236 C ATOM 10 O SER A 8 -8.135 -0.351 -0.605 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA SER A 9 -5.732 -2.965 -1.357 0.00 0.00 +0.184 C BRANCH 11 14 ATOM 12 N ILE A 10 -3.802 -1.548 -1.754 0.00 0.00 -0.302 N ATOM 13 H ILE A 10 -3.652 -1.697 -0.760 0.00 0.00 +0.150 HD ATOM 14 C SER A 9 -4.782 -2.287 -2.369 0.00 0.00 +0.236 C ATOM 15 O SER A 9 -4.944 -2.308 -3.584 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA ILE A 10 -2.784 -0.729 -2.429 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C ILE A 10 -1.791 -0.391 -1.276 0.00 0.00 +0.234 C ATOM 18 N GLU A 11 -1.560 -1.510 -0.492 0.00 0.00 -0.302 N ATOM 19 H GLU A 11 -1.689 -2.405 -0.953 0.00 0.00 +0.150 HD ATOM 20 O ILE A 10 -1.251 0.689 -1.070 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA GLU A 11 -0.688 -1.540 0.681 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C GLU A 11 0.686 -2.059 0.220 0.00 0.00 +0.234 C ATOM 23 N SER A 12 1.671 -1.976 1.174 0.00 0.00 -0.301 N ATOM 24 H SER A 12 1.469 -1.363 1.952 0.00 0.00 +0.150 HD ATOM 25 O GLU A 11 0.846 -2.525 -0.910 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA SER A 12 3.114 -2.117 0.901 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 C SER A 12 3.683 -0.718 0.569 0.00 0.00 +0.236 C ATOM 28 N ASP A 13 5.054 -0.618 0.477 0.00 0.00 -0.302 N ATOM 29 H ASP A 13 5.566 -1.474 0.277 0.00 0.00 +0.150 HD ATOM 30 O SER A 12 2.976 0.295 0.537 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 CA ASP A 13 5.737 0.625 0.056 0.00 0.00 +0.169 C BRANCH 31 32 ATOM 32 C ASP A 13 7.240 0.299 0.120 0.00 0.00 +0.235 C ATOM 33 N VAL A 14 7.616 -0.237 1.339 0.00 0.00 -0.301 N ATOM 34 H VAL A 14 6.867 -0.606 1.911 0.00 0.00 +0.150 HD ATOM 35 O ASP A 13 8.021 0.544 -0.788 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 CA VAL A 14 8.927 -0.857 1.534 0.00 0.00 +0.184 C BRANCH 36 37 ATOM 37 CB VAL A 14 9.513 -0.510 2.921 0.00 0.00 +0.014 C ATOM 38 CG2 VAL A 14 8.592 -0.883 4.090 0.00 0.00 +0.009 C ATOM 39 CG1 VAL A 14 9.876 0.976 2.999 0.00 0.00 +0.009 C ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C VAL A 14 8.825 -2.381 1.353 0.00 0.00 +0.326 C ATOM 41 O VAL A 14 9.742 -3.183 1.435 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 OXT VAL A 14 7.568 -2.830 1.112 0.00 0.00 -0.479 OA ATOM 43 HXT VAL A 14 7.706 -3.799 1.017 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 44 ATOM 44 CB ASP A 13 5.447 1.818 0.973 0.00 0.00 +0.152 C BRANCH 44 45 ATOM 45 CG ASP A 13 4.760 2.926 0.218 0.00 0.00 +0.307 C ATOM 46 OD1 ASP A 13 5.292 3.983 -0.082 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 OD2 ASP A 13 3.466 2.677 -0.079 0.00 0.00 -0.481 OA ATOM 48 HD2 ASP A 13 3.168 1.781 0.234 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 49 ATOM 49 CB SER A 12 3.531 -3.227 -0.078 0.00 0.00 +0.187 C BRANCH 49 50 ATOM 50 OG SER A 12 3.326 -4.503 0.532 0.00 0.00 -0.393 OA ATOM 51 H SER A 12 3.371 -5.165 -0.185 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 26 49 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 52 ATOM 52 CB GLU A 11 -1.360 -2.454 1.703 0.00 0.00 +0.043 C BRANCH 52 53 ATOM 53 CG GLU A 11 -0.905 -2.297 3.153 0.00 0.00 +0.123 C BRANCH 53 54 ATOM 54 CD GLU A 11 -1.910 -2.945 4.088 0.00 0.00 +0.305 C ATOM 55 OE1 GLU A 11 -2.831 -3.672 3.743 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 OE2 GLU A 11 -1.688 -2.629 5.386 0.00 0.00 -0.481 OA ATOM 57 HE2 GLU A 11 -0.938 -2.018 5.530 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 21 52 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 58 ATOM 58 CB ILE A 10 -3.391 0.469 -3.195 0.00 0.00 +0.015 C ATOM 59 CG2 ILE A 10 -4.298 1.329 -2.318 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 CD1 ILE A 10 -2.834 2.232 -4.969 0.00 0.00 +0.004 C ATOM 61 CG1 ILE A 10 -2.299 1.302 -3.890 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 16 58 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 62 ATOM 62 CB SER A 9 -6.074 -4.365 -1.877 0.00 0.00 +0.187 C BRANCH 62 63 ATOM 63 OG SER A 9 -4.952 -5.232 -1.702 0.00 0.00 -0.393 OA ATOM 64 H SER A 9 -5.205 -6.096 -2.078 0.00 0.00 +0.209 HD ENDBRANCH 62 63 ENDBRANCH 11 62 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 65 ATOM 65 CB SER A 8 -6.157 -1.628 1.859 0.00 0.00 +0.187 C BRANCH 65 66 ATOM 66 OG SER A 8 -4.808 -1.945 2.216 0.00 0.00 -0.393 OA ATOM 67 H SER A 8 -4.827 -2.611 2.938 0.00 0.00 +0.209 HD ENDBRANCH 65 66 ENDBRANCH 6 65 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 68 ATOM 68 N LEU A 7 -3.143 2.337 1.816 0.00 0.00 -0.302 N ATOM 69 H LEU A 7 -3.470 3.233 1.465 0.00 0.00 +0.150 HD ATOM 70 C LYS A 6 -1.791 2.139 1.958 0.00 0.00 +0.234 C ATOM 71 O LYS A 6 -1.315 1.114 2.437 0.00 0.00 -0.274 OA BRANCH 70 72 ATOM 72 CA LYS A 6 -0.936 3.242 1.285 0.00 0.00 +0.159 C BRANCH 72 73 ATOM 73 N LYS A 6 -1.506 4.563 1.546 0.00 0.00 -0.302 N ATOM 74 H LYS A 6 -1.689 4.787 2.519 0.00 0.00 +0.150 HD ATOM 75 C GLU A 5 -1.830 5.605 0.736 0.00 0.00 +0.234 C ATOM 76 O GLU A 5 -2.381 6.559 1.297 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 CA GLU A 5 -1.704 5.568 -0.804 0.00 0.00 +0.159 C BRANCH 77 78 ATOM 78 N GLU A 5 -0.398 5.097 -1.262 0.00 0.00 -0.302 N ATOM 79 H GLU A 5 -0.050 4.187 -0.995 0.00 0.00 +0.150 HD ATOM 80 C TYR A 4 0.251 5.647 -2.352 0.00 0.00 +0.234 C ATOM 81 O TYR A 4 -0.175 6.630 -2.952 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA TYR A 4 1.656 5.049 -2.596 0.00 0.00 +0.163 C BRANCH 82 83 ATOM 83 N TYR A 4 1.774 3.658 -2.127 0.00 0.00 -0.302 N ATOM 84 H TYR A 4 2.587 3.477 -1.532 0.00 0.00 +0.150 HD ATOM 85 C GLY A 3 1.320 2.588 -2.871 0.00 0.00 +0.231 C ATOM 86 O GLY A 3 0.536 2.701 -3.810 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 CA GLY A 3 1.850 1.238 -2.389 0.00 0.00 +0.200 C BRANCH 87 88 ATOM 88 N GLY A 3 1.540 0.165 -3.312 0.00 0.00 -0.305 N ATOM 89 H GLY A 3 0.712 0.289 -3.883 0.00 0.00 +0.149 HD ATOM 90 C SER A 2 2.318 -0.968 -3.393 0.00 0.00 +0.236 C ATOM 91 O SER A 2 3.288 -1.145 -2.647 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 CA SER A 2 1.800 -2.087 -4.329 0.00 0.00 +0.184 C BRANCH 92 93 ATOM 93 N SER A 2 0.715 -2.765 -3.608 0.00 0.00 -0.301 N ATOM 94 H SER A 2 0.732 -2.625 -2.592 0.00 0.00 +0.150 HD ATOM 95 C LYS A 1 0.225 -3.997 -4.015 0.00 0.00 +0.230 C ATOM 96 O LYS A 1 0.513 -4.505 -5.097 0.00 0.00 -0.274 OA BRANCH 95 97 ATOM 97 CA LYS A 1 -0.707 -4.658 -2.969 0.00 0.00 +0.138 C BRANCH 97 98 ATOM 98 N LYS A 1 -1.804 -5.403 -3.614 0.00 0.00 -0.320 NA ATOM 99 H1 LYS A 1 -2.143 -4.886 -4.424 0.00 0.00 +0.119 HD ATOM 100 H2 LYS A 1 -2.588 -5.485 -2.964 0.00 0.00 +0.119 HD ENDBRANCH 97 98 BRANCH 97 101 ATOM 101 CB LYS A 1 0.117 -5.552 -2.033 0.00 0.00 +0.028 C BRANCH 101 102 ATOM 102 CG LYS A 1 -0.660 -5.994 -0.789 0.00 0.00 +0.003 C BRANCH 102 103 ATOM 103 CD LYS A 1 0.242 -6.788 0.162 0.00 0.00 +0.015 C BRANCH 103 104 ATOM 104 CE LYS A 1 -0.451 -7.239 1.450 0.00 0.00 +0.077 C BRANCH 104 105 ATOM 105 NZ LYS A 1 -0.815 -6.116 2.314 0.00 0.00 -0.330 NA ATOM 106 HZ1 LYS A 1 -1.643 -5.655 1.932 0.00 0.00 +0.118 HD ATOM 107 HZ2 LYS A 1 -1.133 -6.487 3.209 0.00 0.00 +0.118 HD ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 97 101 ENDBRANCH 95 97 ENDBRANCH 92 93 BRANCH 92 108 ATOM 108 CB SER A 2 1.395 -1.573 -5.714 0.00 0.00 +0.187 C BRANCH 108 109 ATOM 109 OG SER A 2 2.501 -0.957 -6.372 0.00 0.00 -0.393 OA ATOM 110 H SER A 2 2.201 -0.723 -7.268 0.00 0.00 +0.209 HD ENDBRANCH 108 109 ENDBRANCH 92 108 ENDBRANCH 90 92 ENDBRANCH 87 88 ENDBRANCH 85 87 ENDBRANCH 82 83 BRANCH 82 111 ATOM 111 CB TYR A 4 2.129 5.300 -4.041 0.00 0.00 +0.067 C BRANCH 111 112 ATOM 112 CG TYR A 4 3.452 4.641 -4.363 0.00 0.00 -0.045 A ATOM 113 CD2 TYR A 4 4.640 5.075 -3.760 0.00 0.00 +0.007 A ATOM 114 CE2 TYR A 4 5.844 4.418 -4.028 0.00 0.00 +0.045 A ATOM 115 CZ TYR A 4 5.861 3.324 -4.886 0.00 0.00 +0.117 A ATOM 116 CE1 TYR A 4 4.694 2.880 -5.494 0.00 0.00 +0.045 A ATOM 117 CD1 TYR A 4 3.494 3.543 -5.236 0.00 0.00 +0.007 A BRANCH 115 118 ATOM 118 OH TYR A 4 7.055 2.703 -5.101 0.00 0.00 -0.507 OA ATOM 119 HH TYR A 4 6.901 1.933 -5.672 0.00 0.00 +0.292 HD ENDBRANCH 115 118 ENDBRANCH 111 112 ENDBRANCH 82 111 ENDBRANCH 80 82 ENDBRANCH 77 78 BRANCH 77 120 ATOM 120 CB GLU A 5 -2.854 4.769 -1.430 0.00 0.00 +0.043 C BRANCH 120 121 ATOM 121 CG GLU A 5 -4.217 5.376 -1.098 0.00 0.00 +0.123 C BRANCH 121 122 ATOM 122 CD GLU A 5 -5.315 4.814 -1.964 0.00 0.00 +0.305 C ATOM 123 OE1 GLU A 5 -5.473 5.090 -3.142 0.00 0.00 -0.251 OA BRANCH 122 124 ATOM 124 OE2 GLU A 5 -6.120 3.936 -1.337 0.00 0.00 -0.481 OA ATOM 125 HE2 GLU A 5 -5.920 3.744 -0.384 0.00 0.00 +0.295 HD ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 77 120 ENDBRANCH 75 77 ENDBRANCH 72 73 BRANCH 72 126 ATOM 126 CB LYS A 6 0.543 3.171 1.686 0.00 0.00 +0.032 C BRANCH 126 127 ATOM 127 CG LYS A 6 0.802 3.481 3.166 0.00 0.00 +0.003 C BRANCH 127 128 ATOM 128 CD LYS A 6 2.265 3.229 3.548 0.00 0.00 +0.015 C BRANCH 128 129 ATOM 129 CE LYS A 6 2.485 3.477 5.043 0.00 0.00 +0.077 C BRANCH 129 130 ATOM 130 NZ LYS A 6 3.873 3.241 5.416 0.00 0.00 -0.330 NA ATOM 131 HZ1 LYS A 6 4.470 3.976 5.038 0.00 0.00 +0.118 HD ATOM 132 HZ2 LYS A 6 4.213 2.361 5.036 0.00 0.00 +0.118 HD ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 72 126 ENDBRANCH 70 72 ENDBRANCH 1 68 BRANCH 1 133 ATOM 133 CB LEU A 7 -4.377 1.119 3.627 0.00 0.00 +0.034 C BRANCH 133 134 ATOM 134 CG LEU A 7 -4.774 2.302 4.538 0.00 0.00 -0.015 C ATOM 135 CD2 LEU A 7 -6.152 2.884 4.226 0.00 0.00 +0.007 C ATOM 136 CD1 LEU A 7 -3.729 3.416 4.617 0.00 0.00 +0.007 C ENDBRANCH 133 134 ENDBRANCH 1 133 TORSDOF 66