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 |
|
|
606542 |
2ncp   |
26724 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ncp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 0.014
_Stereo_assign_list.Total_e_high_states 75.130
_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 4 PRO QB 64 no 100.0 100.0 2.313 2.313 0.000 4 0 no 0.010 0 0
1 4 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QB 36 no 100.0 100.0 0.578 0.578 0.000 7 0 no 0.014 0 0
1 5 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 6 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
1 7 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 PRO QB 92 no 100.0 100.0 0.434 0.434 0.000 1 0 no 0.000 0 0
1 8 PRO QD 67 no 100.0 100.0 1.020 1.020 0.000 3 2 no 0.000 0 0
1 8 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 3 no 100.0 99.9 6.536 6.541 0.005 37 4 no 0.071 0 0
1 13 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 14 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 14 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.004 0 0
1 15 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 ARG QD 33 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.233 0 0
1 19 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 19 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 20 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.010 0 0
1 21 PHE QB 9 no 100.0 100.0 2.338 2.338 0.000 17 0 no 0.001 0 0
1 22 LYS QB 62 no 100.0 100.0 0.270 0.270 0.000 4 0 no 0.001 0 0
1 23 ARG QB 35 no 100.0 100.0 1.623 1.623 0.000 7 0 no 0.000 0 0
1 23 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 24 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 17 no 100.0 100.0 1.852 1.852 0.000 12 2 no 0.004 0 0
1 26 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 31 GLN QB 37 no 90.0 100.0 2.598 2.598 0.000 7 2 no 0.039 0 0
1 31 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 32 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.028 0 0
1 33 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 36 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 37 ILE QG 28 no 100.0 100.0 1.717 1.717 0.000 8 0 no 0.000 0 0
1 40 LEU QB 80 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 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 41 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QD 4 no 0.0 0.0 0.000 0.000 0.000 30 8 no 0.014 0 0
1 43 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 48 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLY QA 79 no 100.0 100.0 2.188 2.188 0.000 2 0 no 0.000 0 0
1 50 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QB 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.158 0 0
1 53 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 55 PRO QB 13 no 100.0 100.0 1.870 1.870 0.000 13 2 no 0.005 0 0
1 55 PRO QD 27 no 100.0 100.0 1.026 1.026 0.000 9 0 no 0.004 0 0
1 55 PRO QG 16 no 100.0 100.0 2.177 2.177 0.000 12 2 no 0.003 0 0
1 57 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 60 VAL QG 1 no 100.0 100.0 22.200 22.200 0.000 43 14 no 0.010 0 0
1 62 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 TRP QB 5 no 100.0 100.0 0.528 0.528 0.000 23 8 no 0.000 0 0
1 64 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 64 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.003 0 0
1 65 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASP QB 22 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.107 0 0
1 73 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.008 0 0
1 75 VAL QG 2 no 100.0 100.0 21.212 21.212 0.000 42 4 no 0.002 0 0
1 76 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 77 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 77 LEU QD 12 no 0.0 0.0 0.000 0.000 0.000 14 8 no 0.007 0 0
1 79 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 79 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 81 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 82 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 83 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 83 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.027 0 0
1 85 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QB 26 no 100.0 100.0 0.895 0.895 0.000 9 0 no 0.002 0 0
1 88 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 93 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 94 ARG QG 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.214 0 0
1 95 VAL QG 15 no 0.0 0.0 0.000 0.000 0.000 12 2 no 0.061 0 0
1 97 LYS QB 20 no 100.0 100.0 1.742 1.742 0.000 10 0 no 0.010 0 0
1 97 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 100 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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