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 |
|
|
590103 |
2mp8   |
19970 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mp8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.074
_Stereo_assign_list.Total_e_high_states 144.518
_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 1 LEU QB 12 no 100.0 100.0 1.235 1.236 0.001 11 0 no 0.039 0 0
1 4 ASN QB 18 no 100.0 100.0 3.163 3.163 0.000 9 3 no 0.042 0 0
1 4 ASN QD 5 no 100.0 100.0 5.898 5.899 0.000 17 3 no 0.041 0 0
1 5 LEU QB 16 no 100.0 100.0 3.214 3.214 0.000 10 0 no 0.031 0 0
1 6 GLY QA 30 no 100.0 100.0 0.687 0.687 0.000 5 0 no 0.000 0 0
1 8 SER QB 36 no 100.0 100.0 4.233 4.233 0.000 4 0 no 0.014 0 0
1 10 TYR QB 37 no 100.0 100.0 1.106 1.106 0.000 3 0 no 0.030 0 0
1 13 LYS QB 21 no 100.0 99.8 1.020 1.022 0.002 8 0 no 0.062 0 0
1 14 LYS QB 7 no 100.0 99.7 1.495 1.499 0.004 14 1 no 0.111 0 0
1 14 LYS QG 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 15 VAL QG 6 no 100.0 100.0 7.598 7.599 0.001 16 3 no 0.059 0 0
1 16 ILE QG 20 no 100.0 100.0 2.522 2.523 0.001 8 0 no 0.048 0 0
1 17 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ILE QG 19 no 100.0 100.0 1.480 1.480 0.000 8 0 no 0.000 0 0
1 19 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 11 no 100.0 99.8 0.687 0.688 0.001 12 4 no 0.087 0 0
1 20 ASN QD 25 no 100.0 99.9 2.132 2.135 0.003 7 4 no 0.087 0 0
1 22 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 24 no 100.0 99.7 3.996 4.007 0.011 7 0 no 0.128 0 0
1 25 VAL QG 17 no 100.0 100.0 7.169 7.170 0.000 9 0 no 0.054 0 0
1 29 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 26 no 100.0 100.0 2.105 2.105 0.000 6 0 no 0.038 0 0
1 32 VAL QG 2 no 100.0 99.9 20.240 20.250 0.010 29 4 no 0.153 0 0
1 36 VAL QG 9 no 100.0 100.0 12.953 12.954 0.002 13 1 no 0.083 0 0
1 37 GLY QA 33 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.110 0 0
1 40 LEU QB 28 no 100.0 100.0 2.831 2.832 0.001 6 2 no 0.051 0 0
1 40 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 ILE QG 15 no 100.0 100.0 1.511 1.511 0.000 10 0 no 0.036 0 0
1 46 VAL QG 3 no 100.0 100.0 7.100 7.101 0.001 18 1 no 0.076 0 0
1 50 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 4 no 100.0 100.0 6.976 6.977 0.002 17 3 no 0.056 0 0
1 52 LEU QD 1 no 100.0 100.0 28.020 28.022 0.002 37 5 no 0.048 0 0
1 53 ILE QG 14 no 100.0 100.0 2.571 2.572 0.000 10 0 no 0.056 0 0
1 55 LYS QB 23 no 100.0 99.8 5.708 5.720 0.013 7 0 no 0.104 0 0
1 55 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QG 22 no 100.0 100.0 1.451 1.451 0.000 7 0 no 0.000 0 0
1 56 TYR QB 8 no 100.0 98.6 0.687 0.696 0.009 14 4 no 0.100 0 0
1 57 GLY QA 29 no 100.0 100.0 0.657 0.657 0.000 5 0 no 0.027 0 0
1 59 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TYR QB 13 no 100.0 100.0 0.565 0.565 0.000 11 4 no 0.023 0 0
1 64 TRP QB 10 no 100.0 99.9 3.435 3.437 0.002 12 2 no 0.075 0 0
stop_
save_
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