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 |
|
|
596995 |
2n5n   |
18906 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 0.108
_Stereo_assign_list.Total_e_high_states 85.363
_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 7 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 33 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.171 0 0
1 11 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLN QB 54 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.264 0 0
1 14 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 4 no 100.0 99.9 2.431 2.433 0.002 18 3 no 0.089 0 0
1 15 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 16 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLU QB 53 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.225 0 0
1 17 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 TRP QB 17 no 100.0 100.0 0.424 0.424 0.000 10 0 no 0.000 0 0
1 21 MET QB 21 no 100.0 100.0 1.551 1.551 0.000 9 0 no 0.044 0 0
1 22 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QG 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.112 0 0
1 23 ASP QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.105 0 0
1 24 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 HIS QB 30 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.240 0 0
1 28 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 29 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 TYR QB 14 no 100.0 100.0 1.808 1.808 0.000 11 0 no 0.010 0 0
1 34 ARG QB 47 no 100.0 100.0 0.948 0.948 0.000 4 0 no 0.006 0 0
1 34 ARG QG 20 no 100.0 99.9 1.693 1.696 0.002 9 0 no 0.071 0 0
1 36 LEU QB 9 no 100.0 100.0 1.442 1.442 0.000 14 5 no 0.005 0 0
1 36 LEU QD 1 no 100.0 100.0 32.729 32.731 0.002 43 10 no 0.067 0 0
1 40 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 42 PHE QB 18 no 100.0 100.0 2.219 2.219 0.000 10 3 no 0.026 0 0
1 43 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 44 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 46 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.102 0 0
1 47 ARG QB 37 no 100.0 98.9 0.738 0.746 0.008 5 0 no 0.115 0 0
1 47 ARG QG 36 no 100.0 99.5 0.780 0.784 0.004 5 0 no 0.148 0 0
1 49 LEU QB 6 no 100.0 99.9 1.458 1.460 0.001 18 6 no 0.102 0 0
1 49 LEU QD 7 no 0.0 0.0 0.000 0.001 0.001 16 4 no 0.051 0 0
1 50 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 54 ASN QD 3 no 100.0 98.9 1.119 1.131 0.012 21 1 no 0.131 0 0
1 55 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 55 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.054 0 0
1 61 LYS QB 13 no 100.0 100.0 2.408 2.408 0.000 11 0 no 0.031 0 0
1 61 LYS QG 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 62 MET QB 10 no 100.0 99.9 0.984 0.985 0.001 13 2 no 0.054 0 0
1 63 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 64 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 2 no 100.0 100.0 20.287 20.293 0.006 38 7 no 0.081 0 0
1 66 LEU QB 16 no 100.0 100.0 1.285 1.285 0.000 11 2 no 0.016 0 0
1 66 LEU QD 5 no 100.0 0.0 0.000 0.023 0.023 18 6 no 0.183 0 0
1 69 LYS QB 15 no 100.0 99.9 3.078 3.081 0.003 11 1 no 0.104 0 0
1 69 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.076 0 0
1 70 TRP QB 12 no 100.0 100.0 1.972 1.972 0.000 11 0 no 0.011 0 0
1 71 ARG QB 22 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.172 0 0
1 71 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PHE QB 11 no 100.0 100.0 2.325 2.325 0.000 11 0 no 0.011 0 0
1 76 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 77 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASN QD 56 no 100.0 100.0 0.504 0.504 0.000 2 0 no 0.009 0 0
1 78 PRO QB 34 no 100.0 99.9 2.794 2.798 0.004 6 1 no 0.102 0 0
1 78 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 78 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 79 PHE QB 38 no 100.0 100.0 0.277 0.277 0.000 5 1 no 0.018 0 0
stop_
save_
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