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 |
|
|
570526 |
2m9u   |
19299 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.951
_Stereo_assign_list.Total_e_high_states 27.336
_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 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 9 no 100.0 100.0 0.655 0.655 0.000 11 3 no 0.018 0 0
1 12 ASP QB 16 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.117 0 0
1 14 VAL QG 2 no 100.0 100.0 2.177 2.177 0.000 22 11 no 0.036 0 0
1 16 VAL QG 7 no 100.0 100.0 1.200 1.200 0.000 13 7 no 0.000 0 0
1 17 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 TYR QD 13 yes 75.0 77.6 2.825 3.638 0.813 9 3 yes 1.599 5 8
1 32 TYR QE 28 yes 75.0 53.1 0.114 0.214 0.101 3 2 no 0.974 0 3
1 34 VAL QG 1 no 100.0 99.9 4.168 4.171 0.003 23 11 no 0.143 0 0
1 35 LEU QB 8 no 85.0 100.0 0.386 0.387 0.000 12 6 no 0.033 0 0
1 35 LEU QD 3 no 100.0 100.0 3.064 3.065 0.001 20 9 no 0.094 0 0
1 36 LEU QB 12 no 65.0 96.1 0.122 0.127 0.005 10 5 no 0.178 0 0
1 36 LEU QD 11 no 100.0 100.0 0.928 0.928 0.000 10 5 no 0.000 0 0
1 42 LEU QB 22 no 75.0 100.0 0.005 0.005 0.000 4 2 no 0.000 0 0
1 42 LEU QD 6 no 100.0 99.8 3.328 3.334 0.005 16 6 no 0.144 0 0
1 43 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LYS QG 33 no 100.0 100.0 0.294 0.294 0.000 2 0 no 0.000 0 0
1 44 VAL QG 4 no 50.0 3.8 0.040 1.052 1.012 19 9 yes 1.213 2 4
1 45 ASP QB 14 no 50.0 100.0 0.053 0.053 0.000 9 4 no 0.000 0 0
1 47 ILE QG 15 no 100.0 100.0 0.944 0.944 0.000 8 3 no 0.000 0 0
1 50 TRP QB 19 no 65.0 15.2 0.000 0.001 0.001 5 0 no 0.090 0 0
1 51 ILE QG 10 no 100.0 100.0 1.069 1.069 0.000 10 3 no 0.056 0 0
1 52 HIS QB 17 no 100.0 100.0 1.235 1.235 0.000 7 0 no 0.046 0 0
1 55 HIS QB 20 no 90.0 100.0 0.074 0.074 0.000 4 0 no 0.000 0 0
1 56 VAL QG 5 no 100.0 100.0 2.385 2.385 0.000 18 7 no 0.000 0 0
1 57 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QB 31 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.134 0 0
1 69 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QB 26 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.113 0 0
1 73 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
1 75 ARG QG 24 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.113 0 0
1 80 LEU QB 27 no 100.0 98.8 0.319 0.323 0.004 3 0 no 0.156 0 0
1 80 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
1 82 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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