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 |
|
|
558147 |
2m20   |
18888 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m20
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.002
_Stereo_assign_list.Total_e_high_states 15.540
_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 LEU QB 30 no 100.0 100.0 0.682 0.682 0.000 2 1 no 0.000 0 0
1 9 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 VAL QG 8 no 100.0 100.0 0.744 0.744 0.000 3 1 no 0.000 0 0
1 11 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 LEU QB 28 no 100.0 100.0 0.057 0.057 0.000 2 0 no 0.000 0 0
1 14 LEU QB 7 no 100.0 100.0 1.160 1.160 0.000 3 1 no 0.000 0 0
1 14 LEU QD 71 no 100.0 100.0 0.755 0.755 0.000 1 0 no 0.000 0 0
1 15 LEU QB 27 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 16 LEU QB 70 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.026 0 0
1 17 LEU QB 26 no 30.0 100.0 0.171 0.171 0.000 2 0 no 0.000 0 0
1 19 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLY QA 67 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.211 0 0
1 25 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 HIS QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 LYS QB 62 no 80.0 100.0 0.122 0.122 0.000 1 0 no 0.000 0 0
1 36 ARG QB 61 no 100.0 99.7 0.226 0.227 0.001 1 0 no 0.060 0 0
1 38 LEU QB 60 no 50.0 100.0 0.024 0.024 0.000 1 0 no 0.000 0 0
1 40 ARG QB 4 no 100.0 100.0 0.208 0.208 0.000 3 0 no 0.000 0 0
1 41 LEU QB 22 no 100.0 100.0 1.706 1.706 0.000 2 0 no 0.000 0 0
1 42 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ARG QB 57 no 50.0 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
1 46 GLU QB 20 no 70.0 100.0 0.832 0.832 0.000 2 0 no 0.000 0 0
1 47 LEU QB 3 no 60.0 99.7 0.137 0.137 0.000 3 0 no 0.069 0 0
1 49 GLU QB 56 no 90.0 100.0 0.098 0.098 0.000 1 0 no 0.000 0 0
1 51 LEU QB 55 no 40.0 100.0 0.118 0.118 0.000 1 0 no 0.000 0 0
1 54 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LYS QB 19 no 100.0 99.9 0.106 0.106 0.000 2 0 no 0.029 0 0
1 58 LEU QB 52 no 90.0 100.0 0.571 0.571 0.000 1 0 no 0.000 0 0
2 9 LEU QB 29 no 100.0 100.0 0.683 0.683 0.000 2 1 no 0.000 0 0
2 9 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 VAL QG 6 no 100.0 100.0 0.745 0.745 0.000 3 1 no 0.000 0 0
2 11 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 13 LEU QB 18 no 100.0 100.0 0.057 0.057 0.000 2 0 no 0.000 0 0
2 14 LEU QB 5 no 100.0 100.0 1.160 1.160 0.000 3 1 no 0.000 0 0
2 14 LEU QD 50 no 100.0 100.0 0.755 0.755 0.000 1 0 no 0.000 0 0
2 15 LEU QB 17 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
2 16 LEU QB 49 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.026 0 0
2 17 LEU QB 16 no 30.0 100.0 0.171 0.171 0.000 2 0 no 0.000 0 0
2 19 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 21 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 24 GLY QA 46 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.209 0 0
2 25 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 28 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 29 ARG QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 31 HIS QB 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 35 LYS QB 41 no 80.0 100.0 0.122 0.122 0.000 1 0 no 0.000 0 0
2 36 ARG QB 40 no 100.0 99.7 0.226 0.227 0.001 1 0 no 0.060 0 0
2 38 LEU QB 39 no 50.0 100.0 0.024 0.024 0.000 1 0 no 0.000 0 0
2 40 ARG QB 2 no 100.0 100.0 0.209 0.209 0.000 3 0 no 0.000 0 0
2 41 LEU QB 12 no 100.0 100.0 1.705 1.705 0.000 2 0 no 0.000 0 0
2 42 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 44 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 45 ARG QB 36 no 50.0 100.0 0.033 0.033 0.000 1 0 no 0.000 0 0
2 46 GLU QB 10 no 70.0 100.0 0.833 0.833 0.000 2 0 no 0.000 0 0
2 47 LEU QB 1 no 60.0 99.6 0.137 0.137 0.001 3 0 no 0.071 0 0
2 49 GLU QB 35 no 90.0 100.0 0.098 0.098 0.000 1 0 no 0.000 0 0
2 51 LEU QB 34 no 40.0 100.0 0.118 0.118 0.000 1 0 no 0.000 0 0
2 54 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 56 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 57 LYS QB 9 no 100.0 99.9 0.106 0.106 0.000 2 0 no 0.028 0 0
2 58 LEU QB 31 no 90.0 100.0 0.572 0.572 0.000 1 0 no 0.000 0 0
stop_
save_
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