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 |
|
|
493442 |
2kic   |
16269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kic
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 0.099
_Stereo_assign_list.Total_e_high_states 19.465
_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 10 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 33 no 55.0 100.0 0.092 0.092 0.000 5 2 no 0.000 0 0
1 15 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 LEU QB 23 no 100.0 100.0 0.462 0.462 0.000 8 3 no 0.000 0 0
1 19 LEU QD 14 no 100.0 100.0 0.356 0.356 0.000 11 4 no 0.000 0 0
1 22 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 22 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 5 no 35.0 100.0 0.003 0.003 0.000 14 4 no 0.000 0 0
1 24 LEU QD 1 no 100.0 100.0 8.740 8.740 0.000 25 6 no 0.000 0 0
1 25 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 25 PRO QG 50 no 75.0 99.9 0.231 0.231 0.000 3 1 no 0.062 0 0
1 26 GLY QA 67 no 40.0 99.4 0.033 0.034 0.000 2 1 no 0.062 0 0
1 29 VAL QG 3 no 70.0 97.7 0.007 0.007 0.000 21 0 no 0.033 0 0
1 30 GLY QA 21 no 70.0 100.0 0.042 0.042 0.000 8 0 no 0.000 0 0
1 31 GLN QB 11 no 5.0 100.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 47 GLU QB 49 no 0.0 0.0 0.000 0.001 0.001 3 0 no 0.084 0 0
1 49 LEU QB 44 no 10.0 98.4 0.005 0.006 0.000 4 0 no 0.042 0 0
1 50 GLN QB 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 50 GLN QG 7 no 95.0 99.9 1.026 1.026 0.001 13 0 no 0.094 0 0
1 52 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
1 53 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 2 no 100.0 100.0 1.051 1.051 0.000 23 5 no 0.000 0 0
1 56 ASP QB 6 no 100.0 100.0 0.996 0.996 0.000 13 0 no 0.046 0 0
1 57 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 LEU QD 13 no 100.0 9.6 0.005 0.056 0.051 11 4 no 0.249 0 0
1 58 LYS QB 15 no 100.0 99.7 1.121 1.124 0.003 10 2 no 0.102 0 0
1 58 LYS QE 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.147 0 0
1 60 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 61 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.054 0 0
1 63 GLY QA 48 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASP QB 19 no 85.0 99.9 0.870 0.871 0.001 8 0 no 0.057 0 0
1 68 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.018 0 0
1 69 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 PRO QB 40 no 40.0 99.8 0.195 0.195 0.000 4 0 no 0.055 0 0
1 74 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 74 PRO QG 39 no 80.0 100.0 0.566 0.566 0.000 4 0 no 0.029 0 0
1 75 MET QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QG 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.038 0 0
1 78 LEU QB 12 no 100.0 100.0 1.099 1.099 0.000 11 4 no 0.000 0 0
1 78 LEU QD 10 no 100.0 0.0 0.000 0.024 0.024 12 6 no 0.203 0 0
1 79 LYS QB 32 no 25.0 100.0 0.077 0.077 0.000 5 0 no 0.000 0 0
1 79 LYS QE 16 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.038 0 0
1 79 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 ASP QB 17 no 45.0 100.0 0.001 0.001 0.000 9 0 no 0.000 0 0
1 82 VAL QG 4 no 100.0 100.0 0.425 0.425 0.000 19 2 no 0.000 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 85 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QD 18 no 100.0 99.4 1.963 1.975 0.011 8 0 no 0.170 0 0
1 86 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 94 LEU QD 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 95 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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