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NAG.pdb
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NAG.pdb
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HEADER 09-FEB-23 XXXX
EXPDTA THEORETICAL MODEL
REMARK 220
REMARK 220 EXPERIMENTAL DETAILS
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
REMARK 220 DATE OF DATA COLLECTION : 09-FEB-23
REMARK 220
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
REMARK 220 VERSION 2022.45+release.20a5bfe
HETNAM NAG A 1 NAG
HETATM 1 O7 NAG A 1 0.000 0.000 0.000 1.00 0.00 O
HETATM 2 C12 NAG A 1 1.441 0.000 0.000 1.00 0.00 C
HETATM 3 C11 NAG A 1 1.833 1.489 0.000 1.00 0.00 C
HETATM 4 C10 NAG A 1 3.097 1.812 0.732 1.00 0.00 C
HETATM 5 C9 NAG A 1 3.201 1.013 2.033 1.00 0.00 C
HETATM 6 O2 NAG A 1 4.494 1.226 2.555 1.00 0.00 O
HETATM 7 C4 NAG A 1 4.535 1.486 3.975 1.00 0.00 C
HETATM 8 C3 NAG A 1 5.021 0.219 4.716 1.00 0.00 C
HETATM 9 C2 NAG A 1 5.598 0.593 6.079 1.00 0.00 C
HETATM 10 C1 NAG A 1 6.644 1.629 5.717 1.00 0.00 C
HETATM 11 O3 NAG A 1 5.871 2.863 5.503 1.00 0.00 O
HETATM 12 C5 NAG A 1 5.439 2.726 4.144 1.00 0.00 C
HETATM 13 C6 NAG A 1 4.724 4.004 3.774 1.00 0.00 C
HETATM 14 O4 NAG A 1 5.455 4.817 2.923 1.00 0.00 O
HETATM 15 N1 NAG A 1 6.123 -0.598 6.728 1.00 0.00 N
HETATM 16 C7 NAG A 1 5.887 -0.967 8.009 1.00 0.00 C
HETATM 17 O5 NAG A 1 5.368 -0.261 8.743 1.00 0.00 O
HETATM 18 C8 NAG A 1 6.361 -2.327 8.365 1.00 0.00 C
HETATM 19 O1 NAG A 1 3.934 -0.666 4.926 1.00 0.00 O
HETATM 20 O8 NAG A 1 3.171 -0.393 1.649 1.00 0.00 O
HETATM 21 C13 NAG A 1 1.901 -0.815 1.219 1.00 0.00 C
HETATM 22 C14 NAG A 1 2.024 -2.291 0.851 1.00 0.00 C
HETATM 23 O9 NAG A 1 2.240 -3.112 1.939 1.00 0.00 O
HETATM 24 N2 NAG A 1 3.265 3.255 0.967 1.00 0.00 N
HETATM 25 C15 NAG A 1 2.322 4.214 1.046 1.00 0.00 C
HETATM 26 O10 NAG A 1 1.307 3.982 1.516 1.00 0.00 O
HETATM 27 C16 NAG A 1 2.685 5.543 0.494 1.00 0.00 C
HETATM 28 O6 NAG A 1 2.011 1.900 -1.367 1.00 0.00 O
HETATM 29 C17 NAG A 1 -0.637 -0.532 -1.098 1.00 0.00 C
HETATM 30 C18 NAG A 1 -2.162 -0.690 -0.709 1.00 0.00 C
HETATM 31 O11 NAG A 1 -2.801 0.520 -0.533 1.00 0.00 O
HETATM 32 C19 NAG A 1 -2.638 -1.468 -1.966 1.00 0.00 C
HETATM 33 O12 NAG A 1 -3.641 -2.342 -1.549 1.00 0.00 O
HETATM 34 C29 NAG A 1 -3.489 -3.707 -1.436 1.00 0.00 C
HETATM 35 C30 NAG A 1 -2.260 -4.140 -0.550 1.00 0.00 C
HETATM 36 O21 NAG A 1 -2.589 -4.103 0.812 1.00 0.00 O
HETATM 37 C31 NAG A 1 -1.853 -5.528 -1.001 1.00 0.00 C
HETATM 38 O22 NAG A 1 -1.155 -6.180 0.053 1.00 0.00 O
HETATM 39 C32 NAG A 1 -3.097 -6.271 -1.443 1.00 0.00 C
HETATM 40 O23 NAG A 1 -2.890 -7.647 -1.577 1.00 0.00 O
HETATM 41 C33 NAG A 1 -3.540 -5.642 -2.791 1.00 0.00 C
HETATM 42 O24 NAG A 1 -3.270 -4.240 -2.750 1.00 0.00 O
HETATM 43 C34 NAG A 1 -4.998 -5.839 -3.138 1.00 0.00 C
HETATM 44 O25 NAG A 1 -5.102 -5.992 -4.532 1.00 0.00 O
HETATM 45 C20 NAG A 1 -2.749 -0.509 -3.094 1.00 0.00 C
HETATM 46 O13 NAG A 1 -3.241 -1.014 -4.297 1.00 0.00 O
HETATM 47 C21 NAG A 1 -1.235 -0.119 -3.346 1.00 0.00 C
HETATM 48 O14 NAG A 1 -0.667 0.427 -2.155 1.00 0.00 O
HETATM 49 C22 NAG A 1 -1.074 0.801 -4.505 1.00 0.00 C
HETATM 50 O15 NAG A 1 -0.196 1.854 -4.221 1.00 0.00 O
HETATM 51 C23 NAG A 1 0.639 2.205 -5.308 1.00 0.00 C
HETATM 52 C24 NAG A 1 1.837 3.023 -4.728 1.00 0.00 C
HETATM 53 O16 NAG A 1 3.063 2.537 -5.230 1.00 0.00 O
HETATM 54 C25 NAG A 1 1.627 4.479 -5.112 1.00 0.00 C
HETATM 55 O17 NAG A 1 2.648 5.259 -4.480 1.00 0.00 O
HETATM 56 C26 NAG A 1 1.597 4.666 -6.603 1.00 0.00 C
HETATM 57 O18 NAG A 1 1.176 5.946 -6.990 1.00 0.00 O
HETATM 58 C27 NAG A 1 0.550 3.682 -7.210 1.00 0.00 C
HETATM 59 O19 NAG A 1 -0.127 3.055 -6.144 1.00 0.00 O
HETATM 60 C28 NAG A 1 1.112 2.682 -8.190 1.00 0.00 C
HETATM 61 O20 NAG A 1 0.553 2.954 -9.454 1.00 0.00 O
HETATM 62 H21 NAG A 1 1.922 -0.471 -0.856 1.00 0.00 H
HETATM 63 H19 NAG A 1 1.029 2.012 0.518 1.00 0.00 H
HETATM 64 H17 NAG A 1 3.920 1.510 0.084 1.00 0.00 H
HETATM 65 H16 NAG A 1 2.416 1.288 2.738 1.00 0.00 H
HETATM 66 H7 NAG A 1 3.563 1.706 4.415 1.00 0.00 H
HETATM 67 H5 NAG A 1 5.786 -0.260 4.105 1.00 0.00 H
HETATM 68 H3 NAG A 1 4.888 0.994 6.802 1.00 0.00 H
HETATM 69 H2 NAG A 1 7.175 1.342 4.810 1.00 0.00 H
HETATM 70 H12 NAG A 1 7.404 1.743 6.490 1.00 0.00 H
HETATM 71 H8 NAG A 1 6.289 2.570 3.479 1.00 0.00 H
HETATM 72 H9 NAG A 1 4.513 4.560 4.687 1.00 0.00 H
HETATM 73 H13 NAG A 1 3.814 3.722 3.245 1.00 0.00 H
HETATM 74 H10 NAG A 1 5.254 5.737 3.107 1.00 0.00 H
HETATM 75 H4 NAG A 1 6.715 -1.203 6.176 1.00 0.00 H
HETATM 76 H1 NAG A 1 6.751 -2.320 9.383 1.00 0.00 H
HETATM 77 H11 NAG A 1 7.148 -2.630 7.676 1.00 0.00 H
HETATM 78 H14 NAG A 1 5.530 -3.029 8.299 1.00 0.00 H
HETATM 79 H6 NAG A 1 4.239 -1.441 5.403 1.00 0.00 H
HETATM 80 H22 NAG A 1 1.162 -0.667 2.006 1.00 0.00 H
HETATM 81 H23 NAG A 1 2.859 -2.406 0.159 1.00 0.00 H
HETATM 82 H26 NAG A 1 1.077 -2.592 0.404 1.00 0.00 H
HETATM 83 H24 NAG A 1 2.082 -2.619 2.748 1.00 0.00 H
HETATM 84 H18 NAG A 1 4.217 3.569 1.085 1.00 0.00 H
HETATM 85 H15 NAG A 1 2.742 6.270 1.305 1.00 0.00 H
HETATM 86 H25 NAG A 1 1.928 5.858 -0.225 1.00 0.00 H
HETATM 87 H27 NAG A 1 3.652 5.477 -0.003 1.00 0.00 H
HETATM 88 H20 NAG A 1 1.608 2.762 -1.498 1.00 0.00 H
HETATM 89 H29 NAG A 1 -0.135 -1.454 -1.390 1.00 0.00 H
HETATM 90 H30 NAG A 1 -2.363 -1.179 0.245 1.00 0.00 H
HETATM 91 H31 NAG A 1 -3.245 0.528 0.318 1.00 0.00 H
HETATM 92 H32 NAG A 1 -1.969 -2.183 -2.445 1.00 0.00 H
HETATM 93 H49 NAG A 1 -4.392 -4.084 -0.958 1.00 0.00 H
HETATM 94 H50 NAG A 1 -1.424 -3.452 -0.676 1.00 0.00 H
HETATM 95 H51 NAG A 1 -3.223 -3.399 0.969 1.00 0.00 H
HETATM 96 H52 NAG A 1 -1.172 -5.489 -1.851 1.00 0.00 H
HETATM 97 H53 NAG A 1 -0.783 -5.523 0.646 1.00 0.00 H
HETATM 98 H54 NAG A 1 -3.872 -6.171 -0.683 1.00 0.00 H
HETATM 99 H55 NAG A 1 -2.430 -7.979 -0.802 1.00 0.00 H
HETATM 100 H56 NAG A 1 -2.971 -6.159 -3.565 1.00 0.00 H
HETATM 101 H57 NAG A 1 -5.575 -4.972 -2.816 1.00 0.00 H
HETATM 102 H58 NAG A 1 -5.388 -6.723 -2.632 1.00 0.00 H
HETATM 103 H48 NAG A 1 -5.550 -5.229 -4.905 1.00 0.00 H
HETATM 104 H33 NAG A 1 -3.451 0.280 -2.822 1.00 0.00 H
HETATM 105 H34 NAG A 1 -2.795 -1.839 -4.505 1.00 0.00 H
HETATM 106 H35 NAG A 1 -0.692 -1.029 -3.605 1.00 0.00 H
HETATM 107 H28 NAG A 1 -2.049 1.214 -4.764 1.00 0.00 H
HETATM 108 H36 NAG A 1 -0.656 0.229 -5.333 1.00 0.00 H
HETATM 109 H38 NAG A 1 1.002 1.334 -5.855 1.00 0.00 H
HETATM 110 H39 NAG A 1 1.876 2.925 -3.643 1.00 0.00 H
HETATM 111 H40 NAG A 1 3.059 2.588 -6.189 1.00 0.00 H
HETATM 112 H41 NAG A 1 0.651 4.816 -4.762 1.00 0.00 H
HETATM 113 H42 NAG A 1 3.375 4.687 -4.221 1.00 0.00 H
HETATM 114 H43 NAG A 1 2.616 4.498 -6.953 1.00 0.00 H
HETATM 115 H44 NAG A 1 1.036 6.488 -6.210 1.00 0.00 H
HETATM 116 H45 NAG A 1 -0.141 4.267 -7.817 1.00 0.00 H
HETATM 117 H46 NAG A 1 0.852 1.670 -7.878 1.00 0.00 H
HETATM 118 H47 NAG A 1 2.199 2.760 -8.231 1.00 0.00 H
HETATM 119 H37 NAG A 1 -0.302 3.376 -9.342 1.00 0.00 H
TER
CONECT 1 2 29
CONECT 2 1 3 21 62
CONECT 3 2 4 28 63
CONECT 4 3 5 24 64
CONECT 5 4 6 20 65
CONECT 6 5 7
CONECT 7 6 8 12 66
CONECT 8 7 9 19 67
CONECT 9 8 10 15 68
CONECT 10 9 11 69 70
CONECT 11 10 12
CONECT 12 7 11 13 71
CONECT 13 12 14 72 73
CONECT 14 13 74
CONECT 15 9 16 75
CONECT 16 15 17 18
CONECT 17 16
CONECT 18 16 76 77 78
CONECT 19 8 79
CONECT 20 5 21
CONECT 21 2 20 22 80
CONECT 22 21 23 81 82
CONECT 23 22 83
CONECT 24 4 25 84
CONECT 25 24 26 27
CONECT 26 25
CONECT 27 25 85 86 87
CONECT 28 3 88
CONECT 29 1 30 48 89
CONECT 30 29 31 32 90
CONECT 31 30 91
CONECT 32 30 33 45 92
CONECT 33 32 34
CONECT 34 33 35 42 93
CONECT 35 34 36 37 94
CONECT 36 35 95
CONECT 37 35 38 39 96
CONECT 38 37 97
CONECT 39 37 40 41 98
CONECT 40 39 99
CONECT 41 39 42 43 100
CONECT 42 34 41
CONECT 43 41 44 101 102
CONECT 44 43 103
CONECT 45 32 46 47 104
CONECT 46 45 105
CONECT 47 45 48 49 106
CONECT 48 29 47
CONECT 49 47 50 107 108
CONECT 50 49 51
CONECT 51 50 52 59 109
CONECT 52 51 53 54 110
CONECT 53 52 111
CONECT 54 52 55 56 112
CONECT 55 54 113
CONECT 56 54 57 58 114
CONECT 57 56 115
CONECT 58 56 59 60 116
CONECT 59 51 58
CONECT 60 58 61 117 118
CONECT 61 60 119
CONECT 62 2
CONECT 63 3
CONECT 64 4
CONECT 65 5
CONECT 66 7
CONECT 67 8
CONECT 68 9
CONECT 69 10
CONECT 70 10
CONECT 71 12
CONECT 72 13
CONECT 73 13
CONECT 74 14
CONECT 75 15
CONECT 76 18
CONECT 77 18
CONECT 78 18
CONECT 79 19
CONECT 80 21
CONECT 81 22
CONECT 82 22
CONECT 83 23
CONECT 84 24
CONECT 85 27
CONECT 86 27
CONECT 87 27
CONECT 88 28
CONECT 89 29
CONECT 90 30
CONECT 91 31
CONECT 92 32
CONECT 93 34
CONECT 94 35
CONECT 95 36
CONECT 96 37
CONECT 97 38
CONECT 98 39
CONECT 99 40
CONECT 100 41
CONECT 101 43
CONECT 102 43
CONECT 103 44
CONECT 104 45
CONECT 105 46
CONECT 106 47
CONECT 107 49
CONECT 108 49
CONECT 109 51
CONECT 110 52
CONECT 111 53
CONECT 112 54
CONECT 113 55
CONECT 114 56
CONECT 115 57
CONECT 116 58
CONECT 117 60
CONECT 118 60
CONECT 119 61
# All scores below are weighted scores, not raw scores.
#BEGIN_POSE_ENERGIES_TABLE NAG.pdb
label fa_atr fa_rep fa_sol fa_intra_rep fa_intra_sol_xover4 lk_ball_wtd fa_elec pro_close hbond_sr_bb hbond_lr_bb hbond_bb_sc hbond_sc dslf_fa13 omega fa_dun p_aa_pp yhh_planarity ref rama_prepro total
weights 1 0.55 1 0.005 1 1 1 1.25 1 1 1 1 1.25 0.4 0.7 0.6 0.625 1 0.45 NA
pose 0 0 0 0.20056 12.4361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.6367
NAG_1 0 0 0 0.20056 12.4361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.6367
#END_POSE_ENERGIES_TABLE NAG.pdb