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 |
|
|
378659 |
1hit   |
1344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hit
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 1.341
_Stereo_assign_list.Total_e_high_states 29.387
_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 1 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 VAL QG 24 no 100.0 100.0 1.896 1.896 0.000 3 3 no 0.000 0 0
1 4 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QB 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0
1 6 CYS QB 2 no 44.4 100.0 0.016 0.016 0.000 10 10 no 0.000 0 0
1 7 CYS QB 47 no 11.1 100.0 0.006 0.006 0.000 2 1 no 0.000 0 0
1 9 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 12 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 16 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 16 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 17 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 17 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 18 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 19 TYR QB 3 no 66.7 98.0 1.002 1.022 0.020 8 6 no 0.312 0 0
1 19 TYR QD 18 no 88.9 97.0 7.245 7.467 0.221 4 2 yes 1.019 1 2
1 20 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 4 GLN QB 50 no 100.0 100.0 0.143 0.143 0.000 1 0 no 0.006 0 0
2 5 HIS QB 49 no 55.6 100.0 0.105 0.105 0.000 1 0 no 0.000 0 0
2 6 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 7 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 8 GLY QA 48 no 66.7 100.0 0.004 0.004 0.000 1 0 no 0.003 0 0
2 9 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 HIS QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 12 VAL QG 21 no 100.0 100.0 0.812 0.812 0.000 3 0 no 0.000 0 0
2 13 GLU QB 8 no 100.0 59.9 1.595 2.664 1.069 5 1 no 0.097 0 0
2 13 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 LEU QB 10 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.103 0 0
2 15 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 16 TYR QB 20 no 100.0 99.5 1.113 1.118 0.006 3 0 no 0.104 0 0
2 16 TYR QD 22 yes 100.0 100.0 14.087 14.091 0.004 3 1 no 0.097 0 0
2 17 LEU QB 19 no 44.4 100.0 0.020 0.020 0.000 3 0 no 0.000 0 0
2 18 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 19 CYS QB 32 no 11.1 42.7 0.002 0.004 0.002 2 0 no 0.066 0 0
2 20 GLY QA 31 no 44.4 80.5 0.002 0.003 0.001 2 0 no 0.051 0 0
2 23 GLY QA 30 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0
2 24 GLY QA 29 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.235 0 0
2 25 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
2 26 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
2 29 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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