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 |
|
|
610022 |
2n8n   |
25856 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 0.137
_Stereo_assign_list.Total_e_high_states 78.599
_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 5 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 6 VAL QG 4 no 100.0 100.0 11.105 11.105 0.000 27 8 no 0.018 0 0
1 10 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 10 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLY QA 16 no 100.0 99.3 0.258 0.260 0.002 11 3 no 0.069 0 0
1 13 VAL QG 1 no 100.0 99.8 10.645 10.662 0.017 49 7 no 0.116 0 0
1 14 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 26 no 0.0 0.0 0.000 0.006 0.006 6 2 no 0.131 0 0
1 17 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 18 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 21 MET QG 36 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.124 0 0
1 22 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 25 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 26 LEU QB 8 no 100.0 100.0 3.042 3.042 0.000 17 6 no 0.033 0 0
1 27 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 28 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 10 no 100.0 99.5 4.424 4.446 0.022 14 5 no 0.162 0 0
1 31 GLU QB 30 no 100.0 100.0 0.601 0.602 0.000 5 0 no 0.034 0 0
1 32 ILE QG 6 no 100.0 99.9 10.727 10.741 0.013 21 3 no 0.109 0 0
1 33 LEU QB 24 no 100.0 100.0 0.885 0.885 0.000 6 0 no 0.022 0 0
1 33 LEU QD 5 no 100.0 100.0 5.270 5.271 0.001 23 0 no 0.097 0 0
1 35 HIS QB 34 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.132 0 0
1 37 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 41 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 48 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.006 0 0
1 49 PRO QG 17 no 100.0 99.6 1.910 1.919 0.009 10 3 no 0.131 0 0
1 50 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 VAL QG 3 no 100.0 100.0 3.124 3.124 0.000 28 7 no 0.032 0 0
1 55 VAL QG 2 no 100.0 99.9 15.359 15.368 0.009 37 16 no 0.179 0 0
1 56 GLU QB 25 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.116 0 0
1 56 GLU QG 21 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.192 0 0
1 57 MET QB 15 no 100.0 99.3 0.731 0.736 0.005 11 2 no 0.107 0 0
1 57 MET QG 7 no 100.0 99.9 1.998 2.000 0.003 17 6 no 0.086 0 0
1 58 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QB 19 no 100.0 100.0 2.291 2.291 0.000 8 0 no 0.012 0 0
1 59 PRO QG 23 no 90.0 100.0 0.581 0.581 0.000 7 0 no 0.032 0 0
1 60 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 20 no 80.0 96.5 0.314 0.325 0.012 8 2 no 0.160 0 0
1 64 ARG QB 53 no 100.0 0.0 0.000 0.007 0.007 2 2 no 0.160 0 0
1 64 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLY QA 22 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.086 0 0
1 66 ARG QB 12 no 100.0 99.8 3.092 3.097 0.005 14 6 no 0.192 0 0
1 66 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 66 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 67 ILE QG 11 no 90.0 99.6 2.105 2.115 0.009 14 6 no 0.215 0 0
1 69 TYR QB 31 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.243 0 0
1 70 ARG QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
stop_
save_
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