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 |
|
|
446997 |
2kob   |
16498 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kob
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.028
_Stereo_assign_list.Total_e_high_states 31.840
_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 7 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 LYS QE 17 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.094 0 0
1 10 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 LEU QD 9 no 0.0 0.0 0.000 0.001 0.001 16 0 no 0.081 0 0
1 15 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 15 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QG 31 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.077 0 0
1 18 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.054 0 0
1 20 VAL QG 2 no 100.0 100.0 6.534 6.537 0.003 39 12 no 0.098 0 0
1 22 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 24 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 24 GLN QG 7 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.098 0 0
1 25 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LEU QD 4 no 45.0 97.3 0.045 0.046 0.001 19 0 no 0.078 0 0
1 26 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 35 HIS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 8 no 0.0 0.0 0.000 0.000 0.000 16 0 no 0.015 0 0
1 38 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.031 0 0
1 42 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0
1 44 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 4 no 0.055 0 0
1 46 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0
1 47 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 48 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 48 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.059 0 0
1 49 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.031 0 0
1 53 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 56 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 61 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.031 0 0
1 67 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QE 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 67 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ARG QD 47 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.168 0 0
1 71 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 74 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 76 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 ARG QG 13 no 0.0 0.0 0.000 0.004 0.004 12 4 no 0.189 0 0
1 79 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 LEU QD 1 no 100.0 100.0 25.178 25.179 0.001 40 10 no 0.093 0 0
1 81 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.039 0 0
1 83 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ASN QD 15 no 35.0 98.1 0.010 0.010 0.000 10 2 no 0.041 0 0
1 88 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASN QD 10 no 75.0 99.7 0.046 0.046 0.000 15 4 no 0.039 0 0
1 90 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 94 VAL QG 5 no 100.0 0.0 0.000 0.005 0.005 18 4 no 0.168 0 0
1 95 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 101 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
stop_
save_
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