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 |
|
|
458292 |
2kvo   |
16782 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 0.068
_Stereo_assign_list.Total_e_high_states 83.364
_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 GLU QG 42 no 5.0 95.9 0.001 0.001 0.000 4 0 no 0.020 0 0
1 4 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 GLN QE 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 6 PHE QB 34 no 20.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 8 LYS QB 33 no 30.0 96.7 0.005 0.005 0.000 6 0 no 0.044 0 0
1 8 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 13 no 90.0 99.4 1.334 1.341 0.008 11 0 no 0.250 0 0
1 14 VAL QG 8 no 100.0 99.9 5.498 5.502 0.004 18 2 no 0.170 0 0
1 15 VAL QG 18 no 65.0 98.2 0.263 0.268 0.005 10 0 no 0.201 0 0
1 16 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 6 no 100.0 100.0 15.052 15.053 0.001 22 3 no 0.092 0 0
1 20 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 LEU QD 9 no 95.0 99.9 2.356 2.359 0.003 15 5 no 0.189 0 0
1 21 SER QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 23 SER QB 41 no 25.0 99.8 0.031 0.031 0.000 4 0 no 0.032 0 0
1 25 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 29 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 MET QB 32 no 45.0 99.8 0.141 0.142 0.000 6 0 no 0.054 0 0
1 35 PHE QB 12 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.139 0 0
1 36 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 LEU QD 7 no 100.0 100.0 9.061 9.061 0.000 19 4 no 0.026 0 0
1 37 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 41 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 LEU QD 2 no 100.0 100.0 13.373 13.374 0.001 33 6 no 0.104 0 0
1 44 GLU QB 17 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.108 0 0
1 44 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLY QA 14 no 10.0 99.6 0.010 0.010 0.000 11 2 no 0.017 0 0
1 52 MET QB 23 no 85.0 99.7 0.230 0.231 0.001 8 4 no 0.066 0 0
1 53 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 54 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 5 no 100.0 100.0 11.037 11.037 0.000 23 4 no 0.069 0 0
1 55 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 58 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 60 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 62 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 64 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 6 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 66 VAL QG 1 no 100.0 100.0 7.786 7.789 0.003 34 6 no 0.131 0 0
1 67 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 68 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.032 0 0
1 69 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.072 0 0
1 69 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 74 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 75 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 VAL QG 4 no 100.0 100.0 5.411 5.411 0.000 23 4 no 0.063 0 0
1 83 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 84 LEU QD 3 no 100.0 100.0 5.700 5.701 0.001 30 4 no 0.099 0 0
1 85 ASN QD 24 no 60.0 99.6 0.201 0.201 0.001 6 0 no 0.100 0 0
1 90 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 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 96 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 104 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 106 LEU QD 19 no 75.0 99.7 3.835 3.847 0.012 9 0 no 0.358 0 0
1 113 LEU QB 35 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.060 0 0
1 113 LEU QD 11 no 85.0 98.9 1.959 1.980 0.021 12 2 no 0.298 0 0
1 114 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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