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 |
|
|
533569 |
2kzv   |
17020 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 0.097
_Stereo_assign_list.Total_e_high_states 63.735
_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 9 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QD 16 no 40.0 98.5 0.038 0.039 0.001 7 2 no 0.056 0 0
1 10 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QE 35 no 70.0 100.0 0.132 0.132 0.000 4 4 no 0.020 0 0
1 10 GLN QG 58 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 MET QG 21 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.090 0 0
1 13 PHE QB 14 no 95.0 100.0 1.336 1.337 0.000 11 8 no 0.065 0 0
1 15 SER QB 52 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.131 0 0
1 20 VAL QG 4 no 100.0 100.0 6.243 6.244 0.001 24 2 no 0.057 0 0
1 22 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 22 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 TRP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QB 19 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.226 0 0
1 28 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 29 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 29 LEU QD 5 no 100.0 99.5 3.555 3.572 0.017 21 8 no 0.282 0 0
1 32 VAL QG 6 no 100.0 100.0 6.585 6.586 0.000 20 0 no 0.074 0 0
1 33 GLY QA 33 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.141 0 0
1 35 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.002 0 0
1 35 TYR QE 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 36 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 LEU QD 1 no 100.0 100.0 8.052 8.054 0.001 33 12 no 0.090 0 0
1 38 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.052 0 0
1 39 ASN QD 31 no 40.0 97.3 0.009 0.010 0.000 4 4 no 0.052 0 0
1 40 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.056 0 0
1 44 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 LEU QD 9 no 100.0 100.0 8.078 8.081 0.003 19 8 no 0.141 0 0
1 57 VAL QG 10 no 100.0 100.0 9.268 9.268 0.000 13 5 no 0.088 0 0
1 60 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 LEU QD 8 no 100.0 100.0 3.420 3.422 0.001 19 5 no 0.108 0 0
1 62 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.068 0 0
1 63 LEU QB 28 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.217 0 0
1 63 LEU QD 3 no 100.0 99.9 4.713 4.717 0.004 27 10 no 0.184 0 0
1 65 VAL QG 7 no 100.0 99.9 4.152 4.156 0.004 19 1 no 0.198 0 0
1 66 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 66 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 66 GLN QG 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 67 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 20 no 85.0 84.2 0.108 0.128 0.020 6 4 no 0.263 0 0
1 74 LEU QB 23 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.153 0 0
1 74 LEU QD 30 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.143 0 0
1 75 HIS QB 38 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.132 0 0
1 76 SER QB 13 no 100.0 0.0 0.000 0.006 0.006 12 8 no 0.167 0 0
1 77 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 78 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 ARG QD 36 no 100.0 12.9 0.000 0.004 0.003 3 0 no 0.252 0 0
1 80 LEU QD 2 no 100.0 100.0 7.930 7.931 0.002 28 11 no 0.079 0 0
1 81 ARG QB 17 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.205 0 0
1 85 LEU QD 22 no 20.0 84.4 0.017 0.020 0.003 5 0 no 0.249 0 0
stop_
save_
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