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 |
|
|
426236 |
2h3q   |
5960 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2h3q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.119
_Stereo_assign_list.Total_e_high_states 343.519
_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 6 VAL QG 22 no 100.0 100.0 5.492 5.492 0.000 7 4 no 0.000 0 0
1 7 LEU QB 65 no 100.0 100.0 1.305 1.305 0.000 1 0 no 0.000 0 0
1 7 LEU QD 2 no 100.0 100.0 15.460 15.460 0.000 15 5 no 0.022 0 0
1 8 SER QB 23 no 100.0 100.0 0.205 0.205 0.000 6 0 no 0.000 0 0
1 9 GLY QA 30 no 100.0 100.0 5.418 5.418 0.000 5 2 no 0.034 0 0
1 10 GLY QA 52 no 100.0 100.0 1.378 1.378 0.000 2 0 no 0.000 0 0
1 11 GLU QB 51 no 100.0 100.0 1.963 1.963 0.000 2 0 no 0.002 0 0
1 11 GLU QG 50 no 100.0 100.0 1.912 1.912 0.000 2 0 no 0.010 0 0
1 12 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.051 0 0
1 15 TRP QB 20 no 100.0 100.0 2.565 2.565 0.000 7 2 no 0.004 0 0
1 16 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 18 ILE QG 66 no 100.0 100.0 0.944 0.944 0.000 1 1 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 10.175 10.175 0.000 15 0 no 0.002 0 0
1 22 PRO QB 64 no 100.0 100.0 0.636 0.636 0.000 1 0 no 0.005 0 0
1 22 PRO QD 26 no 100.0 100.0 0.715 0.715 0.000 5 0 no 0.000 0 0
1 24 GLY QA 40 no 100.0 100.0 0.594 0.594 0.000 3 0 no 0.000 0 0
1 27 GLN QB 63 no 80.0 100.0 0.035 0.035 0.000 1 0 no 0.000 0 0
1 27 GLN QG 62 no 75.0 100.0 0.254 0.254 0.000 1 0 no 0.006 0 0
1 28 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 TYR QD 16 no 100.0 100.0 39.094 39.094 0.000 8 0 no 0.005 0 0
1 28 TYR QE 8 no 100.0 100.0 43.547 43.547 0.000 11 2 no 0.002 0 0
1 33 ILE QG 47 no 100.0 100.0 0.195 0.195 0.000 2 0 no 0.000 0 0
1 34 VAL QG 34 no 100.0 100.0 1.158 1.158 0.000 4 0 no 0.000 0 0
1 39 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 14 no 100.0 100.0 8.327 8.327 0.000 10 5 no 0.000 0 0
1 43 PHE QB 36 no 100.0 100.0 0.837 0.837 0.000 4 2 no 0.000 0 0
1 45 VAL QG 9 no 100.0 100.0 3.891 3.891 0.000 11 3 no 0.013 0 0
1 47 PRO QB 53 no 100.0 100.0 0.914 0.914 0.000 2 1 no 0.000 0 0
1 47 PRO QD 33 no 100.0 100.0 1.344 1.344 0.000 4 0 no 0.000 0 0
1 47 PRO QG 61 no 100.0 100.0 1.618 1.618 0.000 1 0 no 0.004 0 0
1 49 LEU QB 60 no 100.0 100.0 0.850 0.850 0.000 1 0 no 0.000 0 0
1 49 LEU QD 25 no 100.0 100.0 6.474 6.474 0.000 6 3 no 0.013 0 0
1 50 LEU QD 13 no 100.0 100.0 9.914 9.914 0.000 10 5 no 0.001 0 0
1 55 GLY QA 29 no 100.0 100.0 1.918 1.918 0.000 5 2 no 0.001 0 0
1 56 CYS QB 41 no 15.0 38.6 0.832 2.154 1.322 3 1 no 0.000 0 0
1 60 LEU QB 45 no 100.0 100.0 0.381 0.381 0.000 2 0 no 0.000 0 0
1 60 LEU QD 3 no 100.0 100.0 3.868 3.868 0.000 14 4 no 0.000 0 0
1 63 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LEU QD 6 no 100.0 100.0 8.873 8.873 0.000 12 5 no 0.000 0 0
1 64 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QD 39 no 100.0 100.0 0.341 0.341 0.000 3 0 no 0.000 0 0
1 67 LEU QB 44 no 100.0 100.0 0.659 0.659 0.000 2 0 no 0.000 0 0
1 67 LEU QD 18 no 100.0 100.0 12.812 12.812 0.000 8 3 no 0.000 0 0
1 68 GLN QB 57 no 100.0 100.0 0.991 0.991 0.000 1 0 no 0.001 0 0
1 70 GLY QA 35 no 95.0 100.0 0.442 0.442 0.000 4 2 no 0.000 0 0
1 71 SER QB 38 no 100.0 100.0 0.990 0.990 0.000 3 0 no 0.001 0 0
1 74 LEU QD 12 no 100.0 100.0 6.506 6.506 0.000 10 4 no 0.000 0 0
1 75 ARG QH2 56 yes 100.0 100.0 0.659 0.659 0.000 1 0 no 0.000 0 0
1 77 LEU QB 43 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 77 LEU QD 10 no 100.0 100.0 0.754 0.754 0.000 11 4 no 0.001 0 0
1 78 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 TYR QD 17 no 100.0 100.0 27.251 27.251 0.000 8 3 no 0.000 0 0
1 78 TYR QE 15 no 100.0 100.0 22.419 22.419 0.000 9 2 no 0.001 0 0
1 83 VAL QG 5 no 100.0 100.0 5.063 5.063 0.000 13 4 no 0.000 0 0
1 84 LEU QB 42 no 100.0 100.0 0.081 0.081 0.000 2 0 no 0.000 0 0
1 84 LEU QD 7 no 100.0 100.0 2.721 2.721 0.000 12 6 no 0.000 0 0
1 85 TYR QB 28 no 100.0 100.0 1.374 1.374 0.000 5 2 no 0.000 0 0
1 85 TYR QD 19 yes 85.0 83.2 39.448 47.406 7.958 7 1 yes 4.022 20 21
1 85 TYR QE 32 yes 85.0 83.5 9.319 11.158 1.838 4 0 yes 2.310 11 12
1 86 CYS QB 24 no 100.0 100.0 1.709 1.709 0.000 6 1 no 0.001 0 0
1 87 VAL QG 4 no 100.0 100.0 2.865 2.865 0.000 13 2 no 0.000 0 0
1 88 HIS QB 31 no 100.0 100.0 1.309 1.309 0.000 4 0 no 0.001 0 0
1 89 GLN QB 55 no 30.0 100.0 0.069 0.069 0.000 1 0 no 0.000 0 0
1 93 VAL QG 21 no 100.0 100.0 4.530 4.530 0.000 7 3 no 0.001 0 0
1 95 ASP QB 11 no 100.0 100.0 0.878 0.878 0.000 10 0 no 0.000 0 0
1 100 LEU QD 27 no 100.0 100.0 6.123 6.123 0.000 5 2 no 0.000 0 0
stop_
save_
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