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 |
|
|
629063 |
6f7e   |
27078 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f7e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_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 0.145
_Stereo_assign_list.Total_e_high_states 14.097
_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 4 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 CYS QB 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0
1 8 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 1 no 100.0 100.0 5.404 5.404 0.000 9 0 no 0.000 0 0
1 12 GLU QB 57 no 95.0 98.7 0.028 0.028 0.000 2 0 no 0.085 0 0
1 12 GLU QG 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.131 0 0
1 13 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 TRP QB 14 no 100.0 100.0 0.070 0.070 0.000 5 0 no 0.000 0 0
1 16 SER QB 10 no 100.0 96.9 0.331 0.342 0.011 6 0 no 0.181 0 0
1 17 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QG 13 no 100.0 99.9 0.695 0.696 0.001 5 0 no 0.063 0 0
1 22 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 VAL QG 12 no 90.0 93.2 0.917 0.984 0.066 5 0 no 0.645 0 3
1 27 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 HIS QB 29 no 100.0 99.9 0.621 0.622 0.000 4 0 no 0.066 0 0
1 29 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QG 27 no 100.0 99.4 0.034 0.034 0.000 4 0 no 0.046 0 0
1 34 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QB 50 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 40 TRP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 VAL QG 61 no 90.0 99.9 0.464 0.464 0.000 1 0 no 0.090 0 0
1 52 TRP QB 8 no 90.0 96.9 0.014 0.015 0.000 6 0 no 0.095 0 0
1 53 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 36 no 100.0 100.0 0.568 0.568 0.000 3 0 no 0.000 0 0
1 69 VAL QG 2 no 100.0 98.0 2.866 2.925 0.059 7 0 no 0.329 0 0
1 70 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 SER QB 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 PHE QB 4 no 100.0 100.0 0.228 0.228 0.000 6 0 no 0.010 0 0
1 89 SER QB 3 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.079 0 0
1 92 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 VAL QG 11 no 100.0 99.8 1.707 1.709 0.003 5 0 no 0.132 0 0
1 98 SER QB 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 100 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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