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 |
|
|
585032 |
2mc0   |
19422 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mc0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_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 10
_Stereo_assign_list.Total_e_low_states 0.395
_Stereo_assign_list.Total_e_high_states 75.812
_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 QD 3 no 100.0 99.9 28.837 28.861 0.024 29 10 no 0.191 0 0
1 9 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 12 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 6 no 80.0 95.7 0.484 0.506 0.022 12 4 no 0.248 0 0
1 14 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 28 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.167 0 0
1 19 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 9 no 40.0 85.5 0.188 0.220 0.032 7 0 no 0.194 0 0
1 29 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 31 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QE 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 35 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.016 0 0
1 48 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 TRP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 66 VAL QG 2 no 100.0 93.7 1.272 1.357 0.086 38 16 no 0.332 0 0
1 68 LEU QD 1 no 100.0 99.9 31.278 31.321 0.043 41 12 no 0.156 0 0
1 69 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 ASP QB 32 no 100.0 0.0 0.000 0.038 0.038 2 2 no 0.332 0 0
1 73 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.021 0 0
1 73 GLU QG 14 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.078 0 0
1 79 GLY QA 13 no 100.0 0.0 0.000 0.023 0.023 4 4 no 0.156 0 0
1 106 LEU QB 20 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 106 LEU QD 8 no 100.0 0.0 0.000 0.005 0.005 7 0 no 0.116 0 0
1 124 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 124 LYS QE 11 no 100.0 0.0 0.000 0.016 0.016 4 4 no 0.288 0 0
1 124 LYS QG 10 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.145 0 0
1 127 LEU QD 5 no 100.0 99.9 11.370 11.375 0.006 18 0 no 0.108 0 0
1 130 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 MET QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 VAL QG 4 no 100.0 95.7 1.968 2.057 0.089 21 0 no 0.338 0 0
2 8 CYS QB 7 no 80.0 99.4 0.021 0.021 0.000 7 0 no 0.030 0 0
stop_
save_
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