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 |
|
|
454397 |
2yuq   |
10211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yuq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 20
_Stereo_assign_list.Total_e_low_states 0.000
_Stereo_assign_list.Total_e_high_states 223.525
_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 11 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 39 no 100.0 100.0 0.927 0.927 0.000 10 4 no 0.000 0 0
1 14 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 14 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.033 0 0
1 15 TRP QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 16 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 PRO QD 26 no 100.0 100.0 0.978 0.978 0.000 13 6 no 0.000 0 0
1 18 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 VAL QG 4 no 100.0 100.0 14.661 14.661 0.000 32 4 no 0.000 0 0
1 22 VAL QG 1 no 100.0 100.0 54.136 54.136 0.000 36 9 no 0.000 0 0
1 23 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 25 LEU QB 19 no 100.0 100.0 1.023 1.023 0.000 14 3 no 0.000 0 0
1 25 LEU QD 12 no 100.0 100.0 10.449 10.449 0.000 19 3 no 0.001 0 0
1 26 TYR QB 52 no 100.0 100.0 0.462 0.462 0.000 7 0 no 0.000 0 0
1 27 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 28 TYR QB 7 no 100.0 100.0 2.080 2.080 0.000 24 7 no 0.003 0 0
1 29 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 33 PRO QD 55 no 100.0 100.0 0.453 0.453 0.000 6 0 no 0.000 0 0
1 34 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QB 29 no 100.0 100.0 1.642 1.642 0.000 12 0 no 0.000 0 0
1 35 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 36 LEU QB 30 no 100.0 100.0 0.612 0.612 0.000 12 7 no 0.000 0 0
1 36 LEU QD 3 no 100.0 100.0 4.965 4.965 0.000 34 9 no 0.002 0 0
1 38 LEU QB 8 no 100.0 100.0 1.756 1.756 0.000 23 8 no 0.001 0 0
1 38 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 39 ARG QB 16 no 100.0 100.0 1.473 1.473 0.000 15 2 no 0.000 0 0
1 39 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QG 25 no 100.0 100.0 2.521 2.521 0.000 13 4 no 0.000 0 0
1 41 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 42 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.053 0 0
1 43 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 44 TYR QB 15 no 100.0 100.0 0.854 0.854 0.000 16 7 no 0.000 0 0
1 45 CYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 46 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 47 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 49 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 45 no 100.0 100.0 0.315 0.315 0.000 8 0 no 0.004 0 0
1 53 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 TRP QB 40 no 100.0 100.0 1.287 1.287 0.000 9 0 no 0.001 0 0
1 55 TRP QB 18 no 100.0 100.0 1.930 1.930 0.000 15 8 no 0.000 0 0
1 56 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ARG QG 34 no 100.0 100.0 2.134 2.134 0.000 10 1 no 0.000 0 0
1 57 VAL QG 5 no 100.0 100.0 18.049 18.049 0.000 32 6 no 0.003 0 0
1 58 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 58 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 58 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 59 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 61 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 64 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 GLY QA 27 no 100.0 100.0 0.694 0.694 0.000 13 7 no 0.000 0 0
1 66 TYR QB 42 no 100.0 100.0 1.146 1.146 0.000 8 0 no 0.000 0 0
1 67 VAL QG 6 no 100.0 100.0 35.715 35.715 0.000 30 10 no 0.000 0 0
1 68 PRO QB 24 no 100.0 100.0 2.709 2.709 0.000 13 2 no 0.000 0 0
1 68 PRO QD 17 no 100.0 100.0 2.256 2.256 0.000 15 5 no 0.000 0 0
1 68 PRO QG 20 no 100.0 100.0 2.356 2.356 0.000 14 4 no 0.001 0 0
1 69 SER QB 23 no 100.0 100.0 4.322 4.322 0.000 13 2 no 0.001 0 0
1 70 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 TYR QB 9 no 100.0 100.0 4.664 4.664 0.000 22 8 no 0.000 0 0
1 72 LEU QB 13 no 100.0 100.0 2.002 2.002 0.000 17 5 no 0.000 0 0
1 72 LEU QD 2 no 100.0 100.0 42.432 42.432 0.000 35 11 no 0.001 0 0
1 73 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 74 GLU QB 41 no 100.0 100.0 2.521 2.521 0.000 9 2 no 0.001 0 0
1 74 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 75 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 77 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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