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 |
|
|
443125 |
2ke7   |
16137 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ke7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.808
_Stereo_assign_list.Total_e_high_states 34.010
_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 23 GLN QG 54 no 30.0 94.9 0.020 0.021 0.001 1 0 no 0.101 0 0
1 25 VAL QG 6 no 90.0 100.0 3.836 3.836 0.000 10 2 no 0.033 0 0
1 26 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 TRP QB 24 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 29 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 LEU QD 2 no 100.0 100.0 2.304 2.304 0.000 20 7 no 0.038 0 0
1 31 SER QB 43 no 100.0 100.0 0.037 0.037 0.000 2 0 no 0.000 0 0
1 33 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 LEU QD 3 no 60.0 98.3 0.393 0.399 0.007 13 8 no 0.226 0 0
1 35 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 TYR QB 5 no 50.0 98.8 0.251 0.254 0.003 11 3 no 0.153 0 0
1 39 ASN QB 14 no 10.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 40 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 32 no 100.0 100.0 0.044 0.044 0.000 4 1 no 0.311 0 0
1 41 LEU QD 20 no 100.0 100.0 3.097 3.098 0.001 7 2 no 0.100 0 0
1 42 MET QB 27 no 10.0 100.0 0.004 0.004 0.000 5 0 no 0.000 0 0
1 42 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 45 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PHE QB 21 no 20.0 98.0 0.109 0.111 0.002 7 3 no 0.134 0 0
1 48 ASN QB 28 no 10.0 33.6 0.020 0.059 0.039 5 2 no 0.367 0 0
1 48 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 VAL QG 1 no 90.0 99.9 0.245 0.246 0.000 20 3 no 0.035 0 0
1 50 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 PHE QB 23 no 30.0 99.5 0.003 0.003 0.000 6 0 no 0.012 0 0
1 52 MET QB 11 no 40.0 99.7 0.003 0.003 0.000 9 2 no 0.009 0 0
1 53 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 54 SER QB 49 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.224 0 0
1 56 VAL QG 17 no 100.0 100.0 0.293 0.293 0.000 7 0 no 0.000 0 0
1 57 MET QB 35 no 20.0 100.0 0.029 0.029 0.000 3 0 no 0.000 0 0
1 57 MET QG 29 no 50.0 99.9 0.053 0.053 0.000 4 0 no 0.016 0 0
1 60 GLN QB 19 no 100.0 94.9 0.045 0.047 0.002 7 1 no 0.104 0 0
1 60 GLN QG 18 no 10.0 4.9 0.000 0.000 0.000 7 1 no 0.030 0 0
1 62 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 LEU QD 4 no 100.0 99.8 4.518 4.528 0.010 11 0 no 0.179 0 0
1 63 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 GLY QA 36 no 50.0 29.9 0.128 0.428 0.300 3 1 yes 1.518 1 1
1 68 LEU QB 15 no 70.0 85.1 0.011 0.013 0.002 8 2 no 0.139 0 0
1 68 LEU QD 25 no 90.0 87.9 3.112 3.542 0.430 6 3 yes 1.750 1 2
1 72 HIS QB 8 no 20.0 48.3 0.006 0.013 0.007 10 4 no 0.226 0 0
1 74 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 22 no 20.0 98.6 0.152 0.154 0.002 6 0 no 0.131 0 0
1 78 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 GLN QB 39 no 70.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 81 GLN QG 38 no 30.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 82 LEU QB 44 no 100.0 100.0 0.087 0.087 0.000 2 1 no 0.000 0 0
1 82 LEU QD 31 no 90.0 99.7 0.245 0.246 0.001 4 1 no 0.092 0 0
1 83 LEU QB 7 no 100.0 100.0 1.037 1.037 0.000 10 3 no 0.000 0 0
1 83 LEU QD 12 no 100.0 100.0 13.082 13.082 0.000 9 6 no 0.009 0 0
stop_
save_
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