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 |
|
|
437073 |
2k2d   |
15701 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 6.8
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.021
_Stereo_assign_list.Total_e_high_states 43.056
_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 34 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 MET QG 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
1 36 VAL QG 1 no 100.0 96.1 5.053 5.261 0.207 38 14 no 0.081 0 0
1 39 LEU QB 5 no 100.0 99.9 2.187 2.189 0.002 15 4 no 0.097 0 0
1 39 LEU QD 6 no 100.0 0.0 0.000 0.006 0.006 14 8 no 0.205 0 0
1 40 CYS QB 3 no 100.0 99.9 1.049 1.050 0.001 19 2 no 0.079 0 0
1 41 ASN QB 8 no 100.0 100.0 1.443 1.443 0.000 13 2 no 0.036 0 0
1 41 ASN QD 23 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.090 0 0
1 42 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 CYS QB 15 no 100.0 99.7 1.709 1.714 0.005 9 3 no 0.106 0 0
1 44 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ASN QD 41 no 0.0 0.0 0.000 0.097 0.097 2 0 yes 1.105 1 1
1 45 GLY QA 18 no 33.3 100.0 0.020 0.020 0.000 8 1 no 0.000 0 0
1 46 ARG QB 4 no 100.0 98.5 0.482 0.489 0.007 19 4 no 0.205 0 0
1 46 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 SER QB 11 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.031 0 0
1 49 VAL QG 2 no 100.0 100.0 8.684 8.686 0.002 36 8 no 0.121 0 0
1 50 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QB 9 no 100.0 99.9 1.563 1.565 0.002 13 4 no 0.086 0 0
1 51 PHE QD 12 yes 100.0 100.0 14.689 14.693 0.003 11 3 no 0.095 0 0
1 51 PHE QE 43 yes 100.0 100.0 0.975 0.975 0.000 1 0 no 0.000 0 0
1 53 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 21 no 80.0 81.0 1.375 1.697 0.322 6 1 yes 1.645 2 3
1 56 MET QB 7 no 100.0 100.0 0.465 0.465 0.000 13 2 no 0.000 0 0
1 56 MET QG 10 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.058 0 0
1 57 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 58 CYS QB 13 no 0.0 0.0 0.000 0.033 0.033 10 0 no 0.266 0 0
1 59 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 60 ILE QG 17 no 86.7 100.0 0.026 0.026 0.000 8 0 no 0.000 0 0
1 61 CYS QB 14 no 100.0 99.8 1.257 1.260 0.003 9 2 no 0.106 0 0
1 62 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 TYR QD 44 no 46.7 34.1 0.167 0.488 0.322 1 1 yes 1.327 2 2
1 65 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLN QE 24 no 100.0 100.0 0.891 0.891 0.000 5 3 no 0.049 0 0
1 68 GLN QG 19 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.081 0 0
1 72 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 16 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.186 0 0
1 77 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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