NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380204 |
1ich   |
5018 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ich
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 1
_Stereo_assign_list.Total_e_low_states 0.026
_Stereo_assign_list.Total_e_high_states 2.488
_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 13 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 19 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0
1 21 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASN QB 18 no 100.0 100.0 0.102 0.102 0.000 9 3 no 0.000 0 0
1 22 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 23 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 24 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 24 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 50 no 100.0 100.0 0.376 0.376 0.000 4 0 no 0.000 0 0
1 27 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 30 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 32 VAL QG 7 no 100.0 0.0 0.000 0.001 0.001 18 5 no 0.033 0 0
1 33 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 35 LEU QD 2 no 100.0 100.0 0.027 0.027 0.000 27 11 no 0.000 0 0
1 36 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 46 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 59 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 MET QB 10 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 61 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LEU QD 1 no 100.0 100.0 0.689 0.689 0.000 28 11 no 0.000 0 0
1 64 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 20 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.049 0 0
1 78 LEU QB 9 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.119 0 0
1 78 LEU QD 3 no 100.0 100.0 0.565 0.565 0.000 27 12 no 0.000 0 0
1 79 GLY QA 11 no 100.0 100.0 0.098 0.098 0.000 11 2 no 0.000 0 0
1 81 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 82 LEU QB 12 no 100.0 100.0 0.014 0.014 0.000 11 4 no 0.120 0 0
1 82 LEU QD 4 no 100.0 100.0 0.006 0.006 0.000 26 8 no 0.076 0 0
1 83 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 93 ASP QB 19 no 100.0 99.0 0.586 0.591 0.006 8 0 no 0.075 0 0
1 95 GLU QB 37 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.044 0 0
1 95 GLU QG 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.024 0 0
1 98 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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