NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
419714 |
2ede   |
11098 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ede
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.560
_Stereo_assign_list.Total_e_high_states 443.410
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 7 GLY QA 58 no 100.0 100.0 1.592 1.592 0.000 14 7 no 0.001 0 0
1 8 PRO QB 30 no 100.0 100.0 1.849 1.849 0.000 18 5 no 0.008 0 0
1 8 PRO QD 19 no 100.0 100.0 3.771 3.771 0.000 22 9 no 0.010 0 0
1 8 PRO QG 40 no 100.0 100.0 4.687 4.687 0.000 16 5 no 0.024 0 0
1 10 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 12 PRO QB 44 no 100.0 100.0 0.854 0.854 0.000 15 3 no 0.011 0 0
1 12 PRO QD 60 no 100.0 100.0 0.923 0.923 0.000 13 0 no 0.017 0 0
1 12 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 13 LYS QB 57 no 100.0 100.0 3.042 3.042 0.000 14 4 no 0.052 0 0
1 13 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 14 ASP QB 67 no 100.0 100.0 0.896 0.896 0.000 13 7 no 0.012 0 0
1 15 LEU QB 88 no 100.0 100.0 1.049 1.049 0.000 10 6 no 0.000 0 0
1 15 LEU QD 5 no 100.0 100.0 39.590 39.591 0.000 43 16 no 0.022 0 0
1 17 VAL QG 1 no 100.0 100.0 52.549 52.549 0.000 56 15 no 0.009 0 0
1 18 ILE QG 73 no 100.0 100.0 0.828 0.828 0.000 11 0 no 0.001 0 0
1 20 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 20 ARG QD 38 no 100.0 100.0 2.471 2.472 0.000 16 4 no 0.042 0 0
1 20 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 22 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 23 LYS QB 39 no 100.0 100.0 0.619 0.619 0.000 16 5 no 0.017 0 0
1 24 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 54 no 100.0 100.0 0.544 0.544 0.000 14 3 no 0.033 0 0
1 25 ARG QB 21 no 100.0 100.0 2.396 2.397 0.001 21 6 no 0.071 0 0
1 25 ARG QD 71 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.071 0 0
1 25 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 VAL QG 2 no 100.0 100.0 29.185 29.185 0.000 50 10 no 0.019 0 0
1 28 ILE QG 45 no 100.0 100.0 1.597 1.597 0.000 15 4 no 0.014 0 0
1 29 VAL QG 4 no 100.0 100.0 50.330 50.330 0.000 49 17 no 0.004 0 0
1 30 SER QB 98 no 100.0 100.0 0.576 0.576 0.000 8 0 no 0.019 0 0
1 31 TRP QB 15 no 100.0 100.0 2.920 2.920 0.000 23 7 no 0.012 0 0
1 32 GLN QB 23 no 100.0 100.0 3.398 3.398 0.000 20 12 no 0.027 0 0
1 32 GLN QE 132 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.079 0 0
1 32 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.012 0 0
1 33 PRO QB 87 no 100.0 100.0 1.245 1.245 0.000 10 5 no 0.011 0 0
1 33 PRO QD 66 no 100.0 99.7 1.232 1.236 0.004 13 7 no 0.123 0 0
1 33 PRO QG 108 no 100.0 100.0 1.349 1.349 0.000 7 5 no 0.025 0 0
1 34 PRO QB 62 no 100.0 100.0 5.950 5.950 0.000 13 1 no 0.008 0 0
1 34 PRO QD 29 no 100.0 48.2 3.717 7.711 3.994 18 5 no 0.016 0 0
1 34 PRO QG 63 no 100.0 100.0 2.420 2.420 0.000 13 2 no 0.006 0 0
1 35 LEU QD 72 no 100.0 100.0 5.238 5.238 0.000 11 0 no 0.080 0 0
1 36 GLU QB 37 no 100.0 100.0 1.928 1.928 0.000 16 4 no 0.020 0 0
1 36 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 38 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 38 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.008 0 0
1 40 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 91 no 100.0 100.0 2.920 2.920 0.000 9 0 no 0.005 0 0
1 41 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 TYR QB 20 no 100.0 100.0 1.990 1.990 0.000 21 0 no 0.017 0 0
1 44 TYR QD 94 yes 100.0 100.0 26.882 26.883 0.000 9 4 no 0.016 0 0
1 44 TYR QE 122 yes 100.0 100.0 1.364 1.364 0.000 3 0 no 0.000 0 0
1 45 ILE QG 50 no 100.0 100.0 4.321 4.322 0.002 14 0 no 0.053 0 0
1 46 LEU QB 49 no 100.0 100.0 2.335 2.335 0.000 14 0 no 0.000 0 0
1 46 LEU QD 3 no 100.0 100.0 30.424 30.424 0.000 49 16 no 0.015 0 0
1 47 PHE QB 18 no 100.0 100.0 1.001 1.001 0.000 22 8 no 0.011 0 0
1 48 TYR QB 70 no 100.0 100.0 2.329 2.329 0.000 12 2 no 0.000 0 0
1 50 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 50 LEU QD 43 no 0.0 0.0 0.000 0.001 0.001 16 8 no 0.084 0 0
1 51 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.024 0 0
1 52 LYS QB 25 no 100.0 100.0 0.107 0.107 0.000 19 5 no 0.010 0 0
1 52 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 52 LYS QE 89 no 0.0 0.0 0.000 0.000 0.000 10 8 no 0.011 0 0
1 52 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 53 ASN QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 11 no 100.0 100.0 4.907 4.908 0.002 25 4 no 0.051 0 0
1 55 PRO QB 82 no 100.0 100.0 0.354 0.354 0.000 10 1 no 0.000 0 0
1 55 PRO QG 92 no 100.0 99.9 1.819 1.821 0.002 9 3 no 0.051 0 0
1 56 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 57 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 13 no 100.0 100.0 1.113 1.113 0.000 24 6 no 0.043 0 0
1 59 TRP QB 17 no 100.0 100.0 3.207 3.207 0.000 22 4 no 0.011 0 0
1 60 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 62 GLU QB 53 no 100.0 99.9 1.622 1.624 0.002 14 3 no 0.076 0 0
1 64 ILE QG 16 no 100.0 100.0 2.884 2.885 0.000 22 4 no 0.028 0 0
1 65 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 66 GLY QA 28 no 100.0 40.9 1.953 4.769 2.816 18 2 no 0.003 0 0
1 68 ARG QB 32 no 100.0 100.0 2.856 2.856 0.000 17 2 no 0.020 0 0
1 69 LEU QB 76 no 100.0 100.0 3.124 3.124 0.000 11 3 no 0.034 0 0
1 69 LEU QD 7 no 100.0 97.0 23.460 24.188 0.728 35 17 no 0.079 0 0
1 71 HIS QB 12 no 100.0 100.0 2.996 2.997 0.000 25 8 no 0.021 0 0
1 72 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 GLN QG 35 no 100.0 100.0 2.458 2.458 0.000 16 2 no 0.003 0 0
1 73 ILE QG 51 no 100.0 100.0 2.433 2.433 0.000 14 1 no 0.002 0 0
1 74 MET QB 96 no 100.0 100.0 1.319 1.319 0.000 8 0 no 0.000 0 0
1 74 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 31 no 100.0 100.0 4.242 4.242 0.000 18 8 no 0.006 0 0
1 76 LEU QD 6 no 100.0 100.0 23.583 23.583 0.000 35 8 no 0.052 0 0
1 77 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 78 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.009 0 0
1 79 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 81 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 82 TYR QB 74 no 100.0 100.0 3.980 3.980 0.000 11 1 no 0.010 0 0
1 83 TYR QB 36 no 100.0 100.0 2.819 2.819 0.000 16 3 no 0.016 0 0
1 84 PHE QB 22 no 100.0 100.0 2.609 2.609 0.000 20 9 no 0.008 0 0
1 85 ARG QB 9 no 100.0 100.0 2.964 2.964 0.000 26 6 no 0.026 0 0
1 85 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.076 0 0
1 85 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 87 GLN QB 41 no 100.0 100.0 2.511 2.511 0.000 16 7 no 0.037 0 0
1 87 GLN QE 14 no 100.0 100.0 0.540 0.540 0.000 24 12 no 0.005 0 0
1 87 GLN QG 27 no 100.0 100.0 0.623 0.623 0.000 18 2 no 0.001 0 0
1 89 ARG QB 26 no 100.0 100.0 6.282 6.282 0.000 19 6 no 0.086 0 0
1 89 ARG QD 42 no 100.0 100.0 1.313 1.314 0.000 16 8 no 0.086 0 0
1 89 ARG QG 52 no 100.0 100.0 5.261 5.261 0.000 14 2 no 0.010 0 0
1 90 ASN QB 61 no 100.0 100.0 1.839 1.839 0.000 13 1 no 0.006 0 0
1 90 ASN QD 10 no 100.0 100.0 1.715 1.715 0.000 26 17 no 0.024 0 0
1 91 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QB 64 no 100.0 100.0 0.363 0.363 0.000 13 3 no 0.014 0 0
1 93 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.011 0 0
1 95 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 96 PRO QB 107 no 100.0 100.0 1.969 1.970 0.001 7 0 no 0.059 0 0
1 96 PRO QD 55 no 100.0 100.0 0.786 0.786 0.000 14 4 no 0.006 0 0
1 96 PRO QG 95 no 100.0 100.0 1.142 1.142 0.000 8 0 no 0.000 0 0
1 97 LEU QB 46 no 100.0 100.0 0.481 0.481 0.000 15 6 no 0.014 0 0
1 97 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.037 0 0
1 98 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 99 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PRO QB 34 no 100.0 100.0 1.023 1.023 0.000 16 2 no 0.013 0 0
1 100 PRO QG 75 no 100.0 100.0 2.879 2.879 0.000 11 2 no 0.015 0 0
1 101 ILE QG 93 no 100.0 100.0 4.193 4.193 0.000 9 4 no 0.010 0 0
1 102 LEU QB 33 no 100.0 100.0 0.364 0.364 0.000 16 2 no 0.000 0 0
1 102 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 104 ARG QB 65 no 100.0 99.9 1.181 1.182 0.001 13 4 no 0.129 0 0
1 104 ARG QD 103 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.129 0 0
1 104 ARG QG 59 no 100.0 100.0 2.268 2.268 0.000 13 0 no 0.018 0 0
1 106 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 107 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 110 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
stop_
save_
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