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 |
|
|
507293 |
2ecw   |
11161 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ecw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.025
_Stereo_assign_list.Total_e_high_states 104.404
_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 8 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 MET QG 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 16 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 17 no 100.0 99.9 0.567 0.568 0.001 12 4 no 0.058 0 0
1 17 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 18 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 45 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.100 0 0
1 19 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 VAL QG 6 no 100.0 100.0 4.827 4.828 0.001 21 6 no 0.100 0 0
1 22 CYS QB 4 no 100.0 100.0 2.729 2.729 0.000 24 5 no 0.027 0 0
1 23 PRO QD 13 no 100.0 100.0 2.812 2.812 0.000 15 6 no 0.014 0 0
1 23 PRO QG 19 no 100.0 100.0 0.813 0.813 0.000 10 1 no 0.000 0 0
1 24 ILE QG 12 no 100.0 100.0 0.659 0.659 0.000 15 3 no 0.000 0 0
1 26 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 LEU QD 16 no 100.0 100.0 9.017 9.017 0.000 14 4 no 0.000 0 0
1 27 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 28 LEU QB 25 no 100.0 100.0 0.427 0.427 0.000 9 4 no 0.036 0 0
1 28 LEU QD 23 no 65.0 100.0 0.835 0.835 0.000 10 4 no 0.058 0 0
1 29 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 29 LEU QD 1 no 100.0 100.0 28.932 28.933 0.001 39 16 no 0.062 0 0
1 30 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QD 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.135 0 0
1 30 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 31 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.006 0 0
1 32 PRO QB 11 no 100.0 100.0 2.734 2.734 0.000 16 8 no 0.025 0 0
1 32 PRO QD 14 no 100.0 100.0 0.567 0.567 0.000 15 7 no 0.013 0 0
1 33 VAL QG 2 no 100.0 100.0 24.150 24.150 0.000 31 8 no 0.041 0 0
1 34 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 36 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 HIS QB 15 no 100.0 100.0 1.203 1.203 0.000 14 2 no 0.062 0 0
1 41 PHE QB 9 no 100.0 100.0 3.489 3.489 0.000 18 5 no 0.023 0 0
1 42 CYS QB 7 no 100.0 100.0 3.358 3.358 0.000 20 3 no 0.019 0 0
1 43 ARG QB 10 no 100.0 99.5 1.047 1.053 0.005 18 12 no 0.268 0 0
1 43 ARG QD 32 no 100.0 0.0 0.000 0.005 0.005 8 6 no 0.268 0 0
1 43 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 46 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 48 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASN QB 27 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.159 0 0
1 49 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 51 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 53 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 53 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QD 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.194 0 0
1 55 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 59 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 CYS QB 5 no 100.0 100.0 1.726 1.726 0.000 21 2 no 0.059 0 0
1 63 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 PRO QD 18 no 100.0 100.0 0.577 0.577 0.000 10 0 no 0.000 0 0
1 64 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.023 0 0
1 66 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.083 0 0
1 68 PRO QB 49 no 100.0 100.0 0.798 0.798 0.000 4 0 no 0.031 0 0
1 68 PRO QD 22 no 100.0 99.9 0.489 0.490 0.000 10 4 no 0.083 0 0
1 68 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 71 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 73 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 LEU QD 3 no 100.0 100.0 12.621 12.621 0.000 31 10 no 0.019 0 0
1 76 PRO QB 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.158 0 0
1 76 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.069 0 0
1 77 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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