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 |
|
|
423322 |
2f3w   |
6908 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2f3w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.9
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 10.248
_Stereo_assign_list.Total_e_high_states 57.416
_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 LEU QB 51 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.032 0 0
1 7 LEU QD 32 no 75.0 100.0 1.104 1.104 0.000 2 0 no 0.042 0 0
1 9 LYS QG 50 no 75.0 100.0 1.017 1.017 0.000 1 0 no 0.012 0 0
1 14 LEU QB 31 no 41.7 100.0 0.307 0.307 0.000 2 0 no 0.000 0 0
1 14 LEU QD 14 no 41.7 100.0 0.359 0.359 0.000 3 0 no 0.016 0 0
1 18 ILE QG 30 no 33.3 100.0 0.050 0.050 0.000 2 0 no 0.004 0 0
1 20 GLY QA 29 no 50.0 99.8 0.122 0.122 0.000 2 0 no 0.028 0 0
1 23 VAL QG 28 no 41.7 99.9 0.240 0.240 0.000 2 0 no 0.020 0 0
1 25 LEU QB 13 no 100.0 100.0 5.258 5.258 0.000 3 0 no 0.032 0 0
1 25 LEU QD 4 no 100.0 100.0 3.238 3.238 0.000 5 0 no 0.021 0 0
1 26 MET QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 26 MET QG 3 no 100.0 100.0 0.578 0.578 0.000 5 0 no 0.003 0 0
1 27 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TYR QD 25 no 16.7 93.2 0.038 0.040 0.003 2 0 no 0.105 0 0
1 28 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 28 LYS QG 49 no 58.3 100.0 0.201 0.202 0.000 1 0 no 0.011 0 0
1 29 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LEU QD 12 no 100.0 100.0 3.610 3.610 0.000 3 0 no 0.006 0 0
1 39 VAL QG 46 no 91.7 100.0 0.414 0.414 0.000 1 0 no 0.010 0 0
1 51 VAL QG 11 no 66.7 99.9 1.527 1.528 0.002 3 0 no 0.092 0 0
1 54 TYR QB 45 no 33.3 98.5 0.109 0.110 0.002 1 0 no 0.097 0 0
1 54 TYR QD 23 no 58.3 99.5 3.534 3.553 0.018 2 0 no 0.469 0 0
1 55 GLY QA 44 no 58.3 99.0 0.455 0.459 0.005 1 0 no 0.128 0 0
1 57 GLU QB 43 no 8.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 PHE QB 22 no 33.3 100.0 0.451 0.452 0.000 2 0 no 0.022 0 0
1 61 PHE QD 21 no 41.7 54.7 0.014 0.025 0.011 2 0 no 0.226 0 0
1 63 LYS QE 20 no 100.0 100.0 1.376 1.376 0.000 2 0 no 0.006 0 0
1 66 VAL QG 1 no 8.3 98.7 0.101 0.102 0.001 8 0 no 0.078 0 0
1 68 ASN QB 41 no 75.0 100.0 0.389 0.389 0.000 1 0 no 0.007 0 0
1 71 LYS QB 40 no 33.3 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 72 ILE QG 39 no 33.3 100.0 0.045 0.045 0.000 1 0 no 0.003 0 0
1 74 VAL QG 10 no 25.0 100.0 0.031 0.031 0.000 3 0 no 0.000 0 0
1 76 PHE QB 19 no 33.3 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 77 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 LYS QB 9 no 66.7 99.9 0.515 0.516 0.000 3 0 no 0.050 0 0
1 84 LYS QG 6 no 75.0 100.0 1.401 1.401 0.000 4 0 no 0.033 0 0
1 85 TYR QD 18 no 16.7 95.2 0.248 0.260 0.012 2 0 no 0.308 0 0
1 85 TYR QE 17 yes 75.0 62.3 5.303 8.513 3.210 2 0 yes 4.117 4 4
1 88 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 TYR QB 5 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 93 TYR QD 36 no 33.3 100.0 0.087 0.087 0.000 1 0 no 0.000 0 0
1 93 TYR QE 8 no 50.0 22.4 2.016 8.996 6.980 3 0 yes 4.053 15 15
1 95 ASP QB 7 no 16.7 100.0 0.217 0.217 0.000 3 0 no 0.005 0 0
1 99 VAL QG 15 no 75.0 100.0 2.332 2.332 0.000 2 0 no 0.000 0 0
1 103 LEU QD 2 no 75.0 100.0 3.576 3.577 0.001 6 0 no 0.074 0 0
1 104 VAL QG 35 no 100.0 100.0 3.718 3.719 0.001 1 0 no 0.069 0 0
1 106 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 LEU QD 33 no 91.7 100.0 3.149 3.150 0.001 1 0 no 0.066 0 0
stop_
save_
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