REMARK Name = BDB049980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASN A 8 -0.497 -0.072 -0.693 0.00 0.00 +0.168 C ENDROOT BRANCH 1 2 ATOM 2 C ASN A 8 -1.590 -1.123 -0.391 0.00 0.00 +0.234 C ATOM 3 N TYR A 9 -1.451 -2.334 -1.046 0.00 0.00 -0.302 N ATOM 4 H TYR A 9 -0.852 -2.276 -1.877 0.00 0.00 +0.150 HD ATOM 5 O ASN A 8 -2.570 -0.854 0.310 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA TYR A 9 -2.663 -3.147 -1.242 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C TYR A 9 -3.070 -3.963 0.003 0.00 0.00 +0.234 C ATOM 8 N LYS A 10 -2.024 -4.437 0.779 0.00 0.00 -0.302 N ATOM 9 H LYS A 10 -1.087 -4.166 0.515 0.00 0.00 +0.150 HD ATOM 10 O TYR A 9 -4.234 -4.331 0.171 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA LYS A 10 -2.233 -5.583 1.667 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LYS A 10 -1.636 -5.464 3.081 0.00 0.00 +0.234 C ATOM 13 N GLN A 11 -0.720 -4.448 3.307 0.00 0.00 -0.302 N ATOM 14 H GLN A 11 -0.946 -3.575 2.832 0.00 0.00 +0.150 HD ATOM 15 O LYS A 10 -1.910 -6.298 3.949 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA GLN A 11 -0.141 -4.361 4.660 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C GLN A 11 0.458 -2.981 4.978 0.00 0.00 +0.234 C ATOM 18 N THR A 12 1.123 -2.386 3.924 0.00 0.00 -0.300 N ATOM 19 H THR A 12 1.357 -3.007 3.163 0.00 0.00 +0.150 HD ATOM 20 O GLN A 11 0.432 -2.534 6.120 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA THR A 12 1.970 -1.191 4.078 0.00 0.00 +0.187 C BRANCH 21 22 ATOM 22 C THR A 12 3.386 -1.599 4.543 0.00 0.00 +0.237 C ATOM 23 N SER A 13 4.482 -1.190 3.824 0.00 0.00 -0.300 N ATOM 24 H SER A 13 5.330 -1.564 4.246 0.00 0.00 +0.150 HD ATOM 25 O THR A 12 3.586 -2.272 5.553 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA SER A 13 4.568 -1.054 2.364 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 C SER A 13 6.015 -1.386 1.929 0.00 0.00 +0.236 C ATOM 28 N VAL A 14 6.293 -1.206 0.594 0.00 0.00 -0.301 N ATOM 29 H VAL A 14 5.650 -0.592 0.093 0.00 0.00 +0.150 HD ATOM 30 O SER A 13 6.888 -1.764 2.713 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 CA VAL A 14 7.628 -1.385 0.023 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 CB VAL A 14 7.588 -1.565 -1.511 0.00 0.00 +0.014 C ATOM 33 CG2 VAL A 14 7.013 -2.937 -1.877 0.00 0.00 +0.009 C ATOM 34 CG1 VAL A 14 6.803 -0.470 -2.251 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C VAL A 14 8.569 -0.228 0.441 0.00 0.00 +0.326 C ATOM 36 O VAL A 14 9.114 0.556 -0.323 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 OXT VAL A 14 8.769 -0.161 1.782 0.00 0.00 -0.479 OA ATOM 38 HXT VAL A 14 8.281 -0.863 2.284 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 CB SER A 13 4.221 0.355 1.861 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 OG SER A 13 4.026 0.315 0.439 0.00 0.00 -0.393 OA ATOM 41 H SER A 13 3.719 1.220 0.195 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 42 ATOM 42 CB THR A 12 1.394 -0.082 5.008 0.00 0.00 +0.141 C ATOM 43 CG2 THR A 12 2.181 1.224 4.940 0.00 0.00 +0.040 C BRANCH 42 44 ATOM 44 OG1 THR A 12 0.040 0.245 4.659 0.00 0.00 -0.390 OA ATOM 45 HG1 THR A 12 -0.080 0.003 3.718 0.00 0.00 +0.210 HD ENDBRANCH 42 44 ENDBRANCH 21 42 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 46 ATOM 46 CB GLN A 11 0.945 -5.436 4.831 0.00 0.00 +0.041 C BRANCH 46 47 ATOM 47 CG GLN A 11 1.351 -5.636 6.292 0.00 0.00 +0.098 C BRANCH 47 48 ATOM 48 CD GLN A 11 2.238 -6.853 6.461 0.00 0.00 +0.211 C ATOM 49 OE1 GLN A 11 2.787 -7.436 5.535 0.00 0.00 -0.276 OA ATOM 50 NE2 GLN A 11 2.415 -7.248 7.754 0.00 0.00 -0.329 N ATOM 51 HE21 GLN A 11 1.895 -6.842 8.520 0.00 0.00 +0.145 HD ATOM 52 HE22 GLN A 11 2.952 -8.087 7.916 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 16 46 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 53 ATOM 53 CB LYS A 10 -1.684 -6.877 1.017 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 CG LYS A 10 -2.660 -7.478 0.001 0.00 0.00 +0.003 C BRANCH 54 55 ATOM 55 CD LYS A 10 -2.153 -8.760 -0.670 0.00 0.00 +0.015 C BRANCH 55 56 ATOM 56 CE LYS A 10 -1.889 -9.912 0.302 0.00 0.00 +0.077 C BRANCH 56 57 ATOM 57 NZ LYS A 10 -1.557 -11.136 -0.421 0.00 0.00 -0.330 NA ATOM 58 HZ1 LYS A 10 -0.809 -10.951 -1.089 0.00 0.00 +0.118 HD ATOM 59 HZ2 LYS A 10 -2.363 -11.432 -0.965 0.00 0.00 +0.118 HD ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 11 53 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 60 ATOM 60 CB TYR A 9 -2.492 -4.156 -2.399 0.00 0.00 +0.067 C BRANCH 60 61 ATOM 61 CG TYR A 9 -2.240 -3.527 -3.751 0.00 0.00 -0.045 A ATOM 62 CD2 TYR A 9 -1.100 -3.875 -4.493 0.00 0.00 +0.007 A ATOM 63 CE2 TYR A 9 -0.875 -3.320 -5.754 0.00 0.00 +0.045 A ATOM 64 CZ TYR A 9 -1.794 -2.421 -6.284 0.00 0.00 +0.117 A ATOM 65 CE1 TYR A 9 -2.928 -2.067 -5.570 0.00 0.00 +0.045 A ATOM 66 CD1 TYR A 9 -3.157 -2.621 -4.309 0.00 0.00 +0.007 A BRANCH 64 67 ATOM 67 OH TYR A 9 -1.612 -1.863 -7.514 0.00 0.00 -0.507 OA ATOM 68 HH TYR A 9 -0.778 -2.203 -7.878 0.00 0.00 +0.292 HD ENDBRANCH 64 67 ENDBRANCH 60 61 ENDBRANCH 6 60 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 70 ATOM 69 C LYS A 7 -0.486 1.292 1.400 0.00 0.00 +0.234 C ATOM 70 N ASN A 8 -0.786 1.174 0.058 0.00 0.00 -0.302 N ATOM 71 H ASN A 8 -1.690 1.560 -0.189 0.00 0.00 +0.150 HD ATOM 72 O LYS A 7 0.092 0.385 2.007 0.00 0.00 -0.274 OA BRANCH 69 73 ATOM 73 CA LYS A 7 -0.638 2.691 2.053 0.00 0.00 +0.159 C BRANCH 73 75 ATOM 74 C THR A 6 1.145 4.272 2.790 0.00 0.00 +0.236 C ATOM 75 N LYS A 7 0.639 3.374 1.872 0.00 0.00 -0.302 N ATOM 76 H LYS A 7 1.333 2.902 1.287 0.00 0.00 +0.150 HD ATOM 77 O THR A 6 0.460 4.717 3.707 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 CA THR A 6 2.664 4.562 2.644 0.00 0.00 +0.187 C BRANCH 78 80 ATOM 79 C ASP A 5 3.210 3.963 0.274 0.00 0.00 +0.235 C ATOM 80 N THR A 6 3.029 4.900 1.252 0.00 0.00 -0.300 N ATOM 81 H THR A 6 3.536 5.785 1.202 0.00 0.00 +0.150 HD ATOM 82 O ASP A 5 2.953 2.771 0.504 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 CA ASP A 5 3.649 4.418 -1.145 0.00 0.00 +0.169 C BRANCH 83 85 ATOM 84 C LEU A 4 2.578 2.671 -2.582 0.00 0.00 +0.234 C ATOM 85 N ASP A 5 2.628 3.957 -2.088 0.00 0.00 -0.302 N ATOM 86 H ASP A 5 1.787 4.526 -2.196 0.00 0.00 +0.150 HD ATOM 87 O LEU A 4 3.470 1.845 -2.396 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 CA LEU A 4 1.377 2.403 -3.521 0.00 0.00 +0.159 C BRANCH 88 89 ATOM 89 N LEU A 4 0.200 3.144 -3.011 0.00 0.00 -0.303 N ATOM 90 H LEU A 4 0.041 2.778 -2.080 0.00 0.00 +0.149 HD ATOM 91 C GLY A 3 -0.994 2.928 -3.689 0.00 0.00 +0.231 C ATOM 92 O GLY A 3 -1.466 1.805 -3.813 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA GLY A 3 -1.557 4.204 -4.328 0.00 0.00 +0.200 C BRANCH 93 94 ATOM 94 N GLY A 3 -2.991 4.258 -4.534 0.00 0.00 -0.305 N ATOM 95 H GLY A 3 -3.308 4.683 -5.396 0.00 0.00 +0.149 HD ATOM 96 C SER A 2 -3.815 4.330 -3.431 0.00 0.00 +0.236 C ATOM 97 O SER A 2 -3.494 3.857 -2.338 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA SER A 2 -5.121 5.120 -3.644 0.00 0.00 +0.184 C BRANCH 98 99 ATOM 99 N SER A 2 -6.042 4.875 -2.543 0.00 0.00 -0.301 N ATOM 100 H SER A 2 -6.012 5.431 -1.700 0.00 0.00 +0.150 HD ATOM 101 C LYS A 1 -6.820 3.735 -2.507 0.00 0.00 +0.230 C ATOM 102 O LYS A 1 -6.897 2.964 -3.458 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 CA LYS A 1 -7.618 3.584 -1.187 0.00 0.00 +0.138 C BRANCH 103 104 ATOM 104 N LYS A 1 -8.646 4.648 -1.169 0.00 0.00 -0.320 NA ATOM 105 H1 LYS A 1 -9.231 4.529 -0.342 0.00 0.00 +0.119 HD ATOM 106 H2 LYS A 1 -9.271 4.494 -1.963 0.00 0.00 +0.119 HD ENDBRANCH 103 104 BRANCH 103 107 ATOM 107 CB LYS A 1 -8.243 2.187 -1.024 0.00 0.00 +0.028 C BRANCH 107 108 ATOM 108 CG LYS A 1 -7.452 1.281 -0.068 0.00 0.00 +0.003 C BRANCH 108 109 ATOM 109 CD LYS A 1 -5.988 1.036 -0.440 0.00 0.00 +0.015 C BRANCH 109 110 ATOM 110 CE LYS A 1 -5.823 0.132 -1.658 0.00 0.00 +0.077 C BRANCH 110 111 ATOM 111 NZ LYS A 1 -4.412 0.018 -2.006 0.00 0.00 -0.330 NA ATOM 112 HZ1 LYS A 1 -3.887 -0.205 -1.153 0.00 0.00 +0.118 HD ATOM 113 HZ2 LYS A 1 -4.061 0.921 -2.332 0.00 0.00 +0.118 HD ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 103 107 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 114 ATOM 114 CB SER A 2 -4.779 6.615 -3.753 0.00 0.00 +0.187 C BRANCH 114 115 ATOM 115 OG SER A 2 -3.960 7.081 -2.673 0.00 0.00 -0.393 OA ATOM 116 H SER A 2 -4.236 6.622 -1.859 0.00 0.00 +0.209 HD ENDBRANCH 114 115 ENDBRANCH 98 114 ENDBRANCH 96 98 ENDBRANCH 93 94 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 117 ATOM 117 CB LEU A 4 1.749 2.829 -4.962 0.00 0.00 +0.034 C BRANCH 117 119 ATOM 118 CD1 LEU A 4 0.859 0.713 -6.106 0.00 0.00 +0.007 C ATOM 119 CG LEU A 4 2.058 1.649 -5.910 0.00 0.00 -0.015 C ATOM 120 CD2 LEU A 4 2.482 2.201 -7.278 0.00 0.00 +0.007 C ENDBRANCH 117 119 ENDBRANCH 88 117 ENDBRANCH 84 88 ENDBRANCH 83 85 BRANCH 83 121 ATOM 121 CB ASP A 5 3.954 5.899 -1.352 0.00 0.00 +0.152 C BRANCH 121 122 ATOM 122 CG ASP A 5 2.836 6.791 -0.901 0.00 0.00 +0.307 C ATOM 123 OD1 ASP A 5 2.916 7.595 0.014 0.00 0.00 -0.251 OA BRANCH 122 124 ATOM 124 OD2 ASP A 5 1.678 6.556 -1.550 0.00 0.00 -0.481 OA ATOM 125 HD2 ASP A 5 0.977 6.994 -0.997 0.00 0.00 +0.295 HD ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 83 121 ENDBRANCH 79 83 ENDBRANCH 78 80 BRANCH 78 126 ATOM 126 CB THR A 6 3.097 5.705 3.593 0.00 0.00 +0.141 C ATOM 127 CG2 THR A 6 3.290 5.232 5.028 0.00 0.00 +0.040 C BRANCH 126 128 ATOM 128 OG1 THR A 6 4.349 6.240 3.122 0.00 0.00 -0.390 OA ATOM 129 HG1 THR A 6 4.596 6.960 3.734 0.00 0.00 +0.210 HD ENDBRANCH 126 128 ENDBRANCH 78 126 ENDBRANCH 74 78 ENDBRANCH 73 75 BRANCH 73 130 ATOM 130 CB LYS A 7 -1.878 3.544 1.749 0.00 0.00 +0.032 C BRANCH 130 131 ATOM 131 CG LYS A 7 -2.088 4.149 0.360 0.00 0.00 +0.003 C BRANCH 131 132 ATOM 132 CD LYS A 7 -1.075 5.166 -0.156 0.00 0.00 +0.015 C BRANCH 132 133 ATOM 133 CE LYS A 7 -1.020 6.455 0.659 0.00 0.00 +0.077 C BRANCH 133 134 ATOM 134 NZ LYS A 7 -0.328 7.492 -0.121 0.00 0.00 -0.330 NA ATOM 135 HZ1 LYS A 7 -0.175 8.289 0.512 0.00 0.00 +0.118 HD ATOM 136 HZ2 LYS A 7 -1.002 7.855 -0.809 0.00 0.00 +0.118 HD ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 130 131 ENDBRANCH 73 130 ENDBRANCH 69 73 ENDBRANCH 1 70 BRANCH 1 137 ATOM 137 CB ASN A 8 0.925 -0.573 -0.453 0.00 0.00 +0.127 C BRANCH 137 138 ATOM 138 CG ASN A 8 1.507 -1.240 -1.670 0.00 0.00 +0.213 C ATOM 139 OD1 ASN A 8 0.833 -1.703 -2.583 0.00 0.00 -0.276 OA ATOM 140 ND2 ASN A 8 2.861 -1.374 -1.638 0.00 0.00 -0.329 N ATOM 141 HD21 ASN A 8 3.329 -1.720 -2.467 0.00 0.00 +0.145 HD ATOM 142 HD22 ASN A 8 3.421 -0.867 -0.947 0.00 0.00 +0.145 HD ENDBRANCH 137 138 ENDBRANCH 1 137 TORSDOF 66