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 |
|
|
602824 |
2n2r   |
25609 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 0.021
_Stereo_assign_list.Total_e_high_states 18.480
_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 2 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 2 no 100.0 99.9 2.008 2.009 0.002 14 6 no 0.074 0 0
1 3 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 4 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 5 GLN QE 8 no 100.0 100.0 1.771 1.772 0.001 9 2 no 0.049 0 0
1 5 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 6 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 7 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 17 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 17 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 18 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 4 no 100.0 100.0 0.821 0.821 0.000 10 0 no 0.034 0 0
1 22 LYS QD 14 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.052 0 0
1 22 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASN QB 11 no 75.0 100.0 0.041 0.041 0.000 7 1 no 0.000 0 0
1 23 ASN QD 10 no 100.0 99.4 1.696 1.705 0.009 7 1 no 0.123 0 0
1 24 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 24 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 CYS QB 1 no 100.0 100.0 4.548 4.550 0.002 14 1 no 0.061 0 0
1 26 ILE QG 5 no 100.0 100.0 0.285 0.285 0.000 10 1 no 0.000 0 0
1 27 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 27 ARG QD 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 27 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 32 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 32 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLY QA 7 no 100.0 100.0 0.276 0.276 0.000 9 0 no 0.007 0 0
1 37 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 38 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.086 0 0
1 40 PHE QB 35 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 43 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 17 no 100.0 99.9 2.153 2.155 0.002 5 0 no 0.105 0 0
1 44 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 CYS QB 9 no 100.0 100.0 1.665 1.665 0.000 8 0 no 0.005 0 0
1 48 TYR QB 12 no 100.0 100.0 1.739 1.739 0.000 7 2 no 0.000 0 0
1 49 PHE QB 16 no 100.0 100.0 0.300 0.300 0.000 6 2 no 0.000 0 0
1 50 PRO QD 3 no 100.0 99.9 1.156 1.157 0.001 12 2 no 0.056 0 0
1 51 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
stop_
save_
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