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 |
|
|
479421 |
2kwq   |
16872 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kwq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.000
_Stereo_assign_list.Total_e_high_states 17.952
_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 5 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 ARG QB 49 no 90.0 100.0 0.935 0.935 0.000 12 2 no 0.000 0 0
1 9 ARG QG 31 no 100.0 100.0 0.298 0.298 0.000 17 2 no 0.000 0 0
1 10 GLU QB 35 no 100.0 100.0 0.857 0.857 0.000 16 3 no 0.000 0 0
1 11 GLN QE 40 no 100.0 100.0 1.457 1.457 0.000 15 1 no 0.000 0 0
1 13 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 ARG QB 26 no 25.0 100.0 0.004 0.004 0.000 18 4 no 0.000 0 0
1 14 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 VAL QG 2 no 100.0 100.0 0.479 0.479 0.000 56 12 no 0.000 0 0
1 16 VAL QG 1 no 100.0 100.0 0.419 0.419 0.000 75 19 no 0.000 0 0
1 18 CYS QB 5 no 100.0 100.0 1.099 1.099 0.000 31 6 no 0.000 0 0
1 19 LYS QB 65 no 45.0 100.0 0.028 0.028 0.000 9 2 no 0.000 0 0
1 19 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 21 CYS QB 33 no 100.0 100.0 0.287 0.287 0.000 17 4 no 0.000 0 0
1 22 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 TYR QB 75 no 55.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 25 HIS QB 41 no 80.0 100.0 0.041 0.041 0.000 15 2 no 0.000 0 0
1 26 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 PRO QB 17 no 100.0 100.0 0.751 0.751 0.000 24 8 no 0.000 0 0
1 28 PRO QD 21 no 5.0 100.0 0.036 0.036 0.000 20 6 no 0.000 0 0
1 28 PRO QG 30 no 70.0 100.0 0.001 0.001 0.000 18 6 no 0.000 0 0
1 29 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 29 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 7 no 100.0 100.0 0.114 0.114 0.000 30 6 no 0.000 0 0
1 33 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 34 SER QB 39 no 25.0 100.0 0.045 0.045 0.000 15 0 no 0.000 0 0
1 35 GLU QB 45 no 100.0 100.0 0.321 0.321 0.000 13 0 no 0.000 0 0
1 35 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 ASN QD 73 no 30.0 100.0 0.376 0.376 0.000 6 2 no 0.000 0 0
1 37 HIS QB 22 no 100.0 100.0 0.325 0.325 0.000 19 2 no 0.000 0 0
1 38 ASP QB 50 no 75.0 100.0 0.123 0.123 0.000 12 3 no 0.000 0 0
1 39 PHE QB 23 no 95.0 100.0 0.073 0.073 0.000 19 4 no 0.000 0 0
1 40 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 43 ASN QB 43 no 10.0 100.0 0.001 0.001 0.000 14 3 no 0.000 0 0
1 43 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 44 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 45 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 46 LYS QB 20 no 30.0 100.0 0.017 0.017 0.000 20 2 no 0.000 0 0
1 46 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 47 ARG QB 25 no 55.0 100.0 0.161 0.161 0.000 18 3 no 0.000 0 0
1 47 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 PHE QB 4 no 100.0 100.0 2.315 2.315 0.000 32 10 no 0.000 0 0
1 50 LYS QG 18 no 95.0 100.0 0.191 0.191 0.000 23 5 no 0.000 0 0
1 51 CYS QB 6 no 85.0 100.0 0.066 0.066 0.000 31 9 no 0.000 0 0
1 52 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 17 9 no 0.000 0 0
1 52 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 53 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 16 no 100.0 100.0 0.215 0.215 0.000 24 6 no 0.000 0 0
1 55 ASN QD 19 no 100.0 0.0 0.000 0.000 0.000 23 6 no 0.000 0 0
1 56 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 56 ARG QG 46 no 85.0 100.0 1.809 1.809 0.000 13 1 no 0.000 0 0
1 58 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 SER QB 11 no 95.0 100.0 0.153 0.153 0.000 28 8 no 0.000 0 0
1 60 LEU QB 29 no 60.0 100.0 0.010 0.010 0.000 18 6 no 0.000 0 0
1 60 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.000 0 0
1 61 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ARG QG 68 no 25.0 100.0 0.036 0.036 0.000 6 0 no 0.000 0 0
1 63 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 64 PRO QB 32 no 100.0 100.0 0.213 0.213 0.000 17 3 no 0.000 0 0
1 64 PRO QD 9 no 100.0 100.0 2.216 2.216 0.000 29 6 no 0.000 0 0
1 64 PRO QG 8 no 100.0 100.0 0.573 0.573 0.000 30 9 no 0.000 0 0
1 65 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QB 63 no 15.0 100.0 0.011 0.011 0.000 9 0 no 0.000 0 0
1 66 LYS QG 66 no 35.0 100.0 0.139 0.139 0.000 8 0 no 0.000 0 0
1 67 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 68 CYS QB 13 no 100.0 100.0 0.103 0.103 0.000 27 6 no 0.000 0 0
1 69 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 CYS QB 15 no 85.0 100.0 0.020 0.020 0.000 24 6 no 0.000 0 0
1 72 GLY QA 44 no 70.0 100.0 0.051 0.051 0.000 14 8 no 0.000 0 0
1 73 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 75 LYS QG 51 no 20.0 100.0 0.001 0.001 0.000 12 4 no 0.000 0 0
1 76 TRP QB 10 no 100.0 100.0 0.927 0.927 0.000 29 13 no 0.000 0 0
1 77 GLU QB 47 no 100.0 100.0 0.642 0.642 0.000 13 5 no 0.000 0 0
1 77 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 78 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 78 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 VAL QG 3 no 20.0 100.0 0.005 0.005 0.000 37 7 no 0.000 0 0
1 80 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 84 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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