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 |
|
|
447171 |
2kon   |
16521 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kon
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 0.062
_Stereo_assign_list.Total_e_high_states 141.996
_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 3 VAL QG 5 no 100.0 100.0 12.949 12.950 0.001 21 2 no 0.084 0 0
1 5 HIS QB 48 no 20.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 6 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.088 0 0
1 7 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 7 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.041 0 0
1 8 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 TYR QB 23 no 25.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 10 GLU QB 29 no 95.0 99.6 0.103 0.104 0.000 7 2 no 0.087 0 0
1 10 GLU QG 19 no 85.0 98.8 0.055 0.056 0.001 10 4 no 0.096 0 0
1 11 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QB 46 no 70.0 99.6 0.046 0.046 0.000 4 0 no 0.042 0 0
1 13 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 15 HIS QB 22 no 90.0 98.6 0.217 0.220 0.003 8 0 no 0.236 0 0
1 16 GLN QB 28 no 100.0 100.0 1.373 1.373 0.000 7 1 no 0.028 0 0
1 18 ARG QG 39 no 75.0 99.7 0.166 0.167 0.000 5 2 no 0.100 0 0
1 19 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QB 13 no 100.0 99.9 2.270 2.273 0.003 12 2 no 0.160 0 0
1 23 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 6 no 100.0 100.0 13.082 13.086 0.004 20 3 no 0.144 0 0
1 26 PRO QB 35 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.118 0 0
1 26 PRO QG 14 no 35.0 98.3 0.032 0.032 0.001 11 2 no 0.067 0 0
1 29 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
1 29 LEU QD 3 no 100.0 100.0 15.448 15.449 0.001 24 10 no 0.075 0 0
1 30 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 32 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 VAL QG 7 no 100.0 100.0 28.846 28.846 0.000 19 8 no 0.041 0 0
1 34 GLY QA 53 no 25.0 100.0 0.063 0.063 0.000 3 2 no 0.000 0 0
1 35 VAL QG 10 no 100.0 100.0 6.306 6.308 0.002 13 6 no 0.105 0 0
1 36 PRO QD 34 no 40.0 94.3 0.047 0.050 0.003 6 2 no 0.096 0 0
1 36 PRO QG 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 38 ARG QB 16 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.040 0 0
1 38 ARG QG 27 no 70.0 98.8 0.340 0.345 0.004 7 0 no 0.139 0 0
1 40 PRO QB 36 no 90.0 99.6 0.128 0.128 0.000 6 4 no 0.069 0 0
1 40 PRO QD 43 no 20.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 40 PRO QG 49 no 50.0 99.0 0.075 0.075 0.001 4 2 no 0.075 0 0
1 41 ILE QG 33 no 40.0 97.1 0.079 0.082 0.002 6 2 no 0.142 0 0
1 42 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PRO QD 25 no 40.0 100.0 0.038 0.038 0.000 8 2 no 0.000 0 0
1 45 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 46 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PHE QB 24 no 75.0 97.4 0.168 0.173 0.005 8 2 no 0.160 0 0
1 49 TYR QB 15 no 75.0 97.7 0.026 0.026 0.001 10 0 no 0.055 0 0
1 51 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 51 LEU QD 11 no 100.0 99.2 2.115 2.132 0.017 12 2 no 0.388 0 0
1 52 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASP QB 21 no 40.0 96.1 0.009 0.009 0.000 8 0 no 0.055 0 0
1 56 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 58 VAL QG 2 no 100.0 100.0 12.972 12.972 0.000 29 6 no 0.000 0 0
1 60 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 CYS QB 62 no 60.0 99.0 0.018 0.018 0.000 2 0 no 0.061 0 0
1 64 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 71 LEU QD 8 no 100.0 99.9 5.955 5.958 0.003 18 4 no 0.256 0 0
1 72 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 76 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 77 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 LEU QD 1 no 100.0 100.0 22.948 22.952 0.004 31 4 no 0.142 0 0
1 80 ASP QB 52 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.137 0 0
1 81 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.065 0 0
1 81 LEU QD 4 no 100.0 100.0 16.045 16.046 0.001 22 6 no 0.082 0 0
1 82 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.065 0 0
stop_
save_
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