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 |
|
|
559187 |
2m2m   |
18921 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.008
_Stereo_assign_list.Total_e_high_states 14.437
_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 2 ILE QG 36 no 100.0 100.0 0.840 0.840 0.000 4 1 no 0.000 0 0
1 3 VAL QG 10 no 100.0 100.0 0.049 0.049 0.000 14 5 no 0.000 0 0
1 5 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 CYS QB 9 no 100.0 100.0 2.344 2.344 0.000 15 5 no 0.000 0 0
1 9 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QD 6 no 100.0 0.0 0.000 0.004 0.004 17 0 no 0.095 0 0
1 14 TYR QB 15 no 100.0 100.0 1.199 1.199 0.000 10 0 no 0.000 0 0
1 15 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 20 no 100.0 100.0 1.897 1.897 0.000 7 0 no 0.000 0 0
1 16 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 17 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 ASN QB 11 no 66.7 100.0 0.617 0.617 0.000 13 1 no 0.000 0 0
1 18 ASN QD 27 no 33.3 100.0 0.325 0.325 0.000 6 1 no 0.000 0 0
1 19 TYR QB 18 no 100.0 100.0 0.404 0.404 0.000 10 3 no 0.000 0 0
1 20 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 ASN QD 13 yes 83.3 96.9 0.125 0.129 0.004 11 0 no 0.195 0 0
2 4 GLN QB 8 no 100.0 100.0 0.188 0.188 0.000 15 4 no 0.000 0 0
2 4 GLN QE 22 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
2 4 GLN QG 12 no 93.3 100.0 0.157 0.157 0.000 13 2 no 0.000 0 0
2 5 HIS QB 25 no 100.0 100.0 0.015 0.015 0.000 6 0 no 0.000 0 0
2 6 LEU QD 3 no 100.0 100.0 1.706 1.706 0.000 27 8 no 0.000 0 0
2 7 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 GLY QA 24 no 100.0 100.0 0.058 0.058 0.000 6 0 no 0.000 0 0
2 10 HIS QB 7 no 100.0 100.0 0.333 0.333 0.000 16 4 no 0.000 0 0
2 11 LEU QB 4 no 100.0 100.0 0.536 0.536 0.000 26 8 no 0.000 0 0
2 11 LEU QD 2 no 70.0 100.0 0.005 0.005 0.000 28 8 no 0.000 0 0
2 12 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 13 GLU QB 14 no 86.7 100.0 0.786 0.786 0.000 11 1 no 0.000 0 0
2 15 LEU QB 28 no 100.0 100.0 0.642 0.642 0.000 6 2 no 0.000 0 0
2 15 LEU QD 5 no 100.0 100.0 0.144 0.144 0.000 23 6 no 0.000 0 0
2 17 LEU QB 16 no 6.7 100.0 0.001 0.001 0.000 10 1 no 0.000 0 0
2 17 LEU QD 21 no 100.0 100.0 0.085 0.085 0.000 7 2 no 0.000 0 0
2 18 VAL QG 1 no 100.0 100.0 1.971 1.971 0.000 32 9 no 0.000 0 0
2 19 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 21 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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