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 |
|
|
579783 |
2mog   |
19942 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mog
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 33.922
_Stereo_assign_list.Total_e_high_states 134.451
_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 5 LEU QB 42 no 85.0 61.7 2.404 3.895 1.490 6 1 no 0.000 0 0
1 5 LEU QD 35 no 15.0 99.7 0.263 0.264 0.001 7 0 no 0.109 0 0
1 6 SER QB 30 no 100.0 100.0 1.708 1.708 0.000 8 0 no 0.051 0 0
1 7 SER QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 8 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 63 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 11 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PRO QB 64 no 100.0 99.2 1.815 1.830 0.014 3 0 no 0.221 0 0
1 12 PRO QD 77 no 100.0 99.6 0.963 0.966 0.004 1 0 no 0.140 0 0
1 21 VAL QG 49 no 100.0 100.0 1.346 1.346 0.000 5 0 no 0.000 0 0
1 22 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QB 44 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.113 0 0
1 24 GLN QE 8 no 100.0 72.5 0.004 0.005 0.001 18 8 no 0.111 0 0
1 24 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 25 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 PHE QD 13 no 100.0 95.4 0.053 0.055 0.003 15 10 no 0.274 0 0
1 25 PHE QE 15 yes 100.0 100.0 16.790 16.790 0.000 14 7 no 0.000 0 0
1 26 PHE QB 11 no 60.0 41.7 0.006 0.015 0.009 15 4 no 0.125 0 0
1 26 PHE QD 10 no 100.0 100.0 0.340 0.340 0.000 17 8 no 0.000 0 0
1 26 PHE QE 27 no 100.0 99.9 2.590 2.593 0.003 9 8 no 0.113 0 0
1 28 VAL QG 6 no 30.0 100.0 0.003 0.003 0.000 25 0 no 0.000 0 0
1 29 GLY QA 14 no 100.0 100.0 0.828 0.828 0.000 14 0 no 0.047 0 0
1 31 TYR QB 5 no 100.0 100.0 2.576 2.576 0.000 28 8 no 0.065 0 0
1 31 TYR QD 4 no 55.0 12.6 2.184 17.373 15.189 29 8 yes 2.841 57 132
1 31 TYR QE 7 no 55.0 15.4 3.118 20.275 17.157 21 11 yes 3.916 52 62
1 32 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 48 no 85.0 100.0 0.518 0.518 0.000 5 0 no 0.000 0 0
1 34 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 36 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 SER QB 31 no 0.0 0.0 0.000 0.013 0.013 8 2 no 0.209 0 0
1 43 VAL QG 1 no 100.0 100.0 3.756 3.756 0.000 65 3 no 0.000 0 0
1 45 TRP QB 9 no 100.0 99.8 0.221 0.221 0.000 17 4 no 0.070 0 0
1 46 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 47 SER QB 29 no 100.0 99.9 1.332 1.334 0.002 8 0 no 0.106 0 0
1 48 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 49 ASN QB 21 no 85.0 100.0 0.070 0.070 0.000 11 0 no 0.000 0 0
1 50 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 51 SER QB 46 no 30.0 56.3 0.000 0.000 0.000 5 0 no 0.062 0 0
1 52 GLN QB 38 no 100.0 99.9 2.055 2.056 0.001 6 0 no 0.090 0 0
1 52 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 3 no 70.0 99.9 1.731 1.733 0.002 30 4 no 0.160 0 0
1 56 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 ASN QD 19 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.164 0 0
1 60 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QG 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 62 LYS QB 28 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0
1 62 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 22 no 100.0 100.0 0.002 0.002 0.000 11 4 no 0.111 0 0
1 64 LEU QB 45 no 100.0 100.0 0.372 0.372 0.000 5 0 no 0.000 0 0
1 64 LEU QD 37 no 75.0 100.0 0.416 0.416 0.000 6 0 no 0.042 0 0
1 65 VAL QG 2 no 100.0 99.8 5.486 5.495 0.009 38 5 no 0.112 0 0
1 67 GLY QA 25 no 100.0 100.0 0.074 0.074 0.000 9 0 no 0.000 0 0
1 71 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QG 76 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.042 0 0
1 79 TYR QB 18 no 100.0 100.0 0.230 0.230 0.000 12 4 no 0.000 0 0
1 79 TYR QD 12 no 100.0 100.0 6.419 6.419 0.000 15 7 no 0.000 0 0
1 79 TYR QE 43 no 100.0 100.0 34.880 34.881 0.001 6 2 no 0.075 0 0
1 80 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 20 no 100.0 100.0 4.362 4.362 0.000 11 0 no 0.034 0 0
1 83 SER QB 34 no 100.0 100.0 0.934 0.934 0.000 7 0 no 0.013 0 0
1 84 GLY QA 33 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 85 ASN QB 26 no 100.0 98.7 0.361 0.366 0.005 9 4 no 0.132 0 0
1 85 ASN QD 16 no 75.0 99.2 0.315 0.318 0.003 13 4 no 0.142 0 0
1 87 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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