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 |
|
|
568958 |
2lt4   |
18121 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lt4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.0
_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 0.183
_Stereo_assign_list.Total_e_high_states 45.238
_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 9 LYS QB 29 no 100.0 84.5 0.006 0.007 0.001 4 0 no 0.051 0 0
1 9 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 11 GLY QA 48 no 100.0 99.5 0.096 0.097 0.001 2 1 no 0.464 0 0
1 12 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.036 0 0
1 13 LYS QG 28 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.117 0 0
1 15 VAL QG 3 no 100.0 99.9 8.417 8.422 0.005 14 1 no 0.123 0 0
1 17 PRO QD 27 no 100.0 99.9 1.291 1.293 0.002 4 0 no 0.104 0 0
1 17 PRO QG 50 no 100.0 100.0 1.792 1.793 0.001 1 0 no 0.110 0 0
1 19 GLN QB 26 no 95.0 97.6 0.052 0.053 0.001 4 0 no 0.160 0 0
1 21 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 45 yes 100.0 100.0 0.205 0.205 0.000 2 0 no 0.000 0 0
1 23 GLU QB 11 no 100.0 100.0 0.569 0.569 0.000 6 0 no 0.033 0 0
1 24 VAL QG 1 no 100.0 98.5 6.399 6.497 0.098 21 6 no 0.464 0 0
1 26 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 ILE QG 9 no 100.0 99.7 3.161 3.172 0.011 7 0 no 0.145 0 0
1 31 GLU QB 44 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 31 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QB 43 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 35 GLN QE 24 no 100.0 100.0 0.327 0.327 0.000 4 0 no 0.007 0 0
1 35 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QG 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 38 SER QB 10 no 95.0 0.0 0.000 0.008 0.008 6 0 no 0.105 0 0
1 39 PHE QB 17 no 100.0 100.0 0.471 0.471 0.000 5 2 no 0.008 0 0
1 40 TYR QB 7 no 100.0 100.0 2.870 2.871 0.000 8 2 no 0.048 0 0
1 41 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 42 LEU QB 5 no 100.0 100.0 2.476 2.476 0.000 10 4 no 0.022 0 0
1 42 LEU QD 2 no 100.0 100.0 7.535 7.538 0.003 16 6 no 0.077 0 0
1 43 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 43 ARG QD 8 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.039 0 0
1 43 ARG QG 14 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.039 0 0
1 44 ILE QG 16 no 20.0 100.0 0.007 0.007 0.000 5 2 no 0.000 0 0
1 45 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ASN QB 42 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.119 0 0
1 49 MET QG 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 50 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 51 ILE QG 34 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.003 0 0
1 52 MET QB 12 no 100.0 100.0 3.950 3.950 0.000 6 2 no 0.023 0 0
1 53 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 15 no 100.0 100.0 2.829 2.829 0.000 5 0 no 0.024 0 0
1 58 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 63 LEU QB 30 no 100.0 97.9 0.052 0.054 0.001 4 1 no 0.053 0 0
1 63 LEU QD 6 no 95.0 98.6 0.805 0.816 0.011 9 1 no 0.191 0 0
1 64 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 66 ILE QG 4 no 100.0 98.8 1.207 1.221 0.014 11 1 no 0.190 0 0
1 67 ILE QG 18 no 100.0 99.3 0.529 0.533 0.004 4 0 no 0.098 0 0
1 70 GLU QB 36 no 25.0 83.8 0.007 0.008 0.001 2 0 no 0.071 0 0
1 71 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
stop_
save_
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