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 |
|
|
616490 |
5vf0   |
30276 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vf0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 0.088
_Stereo_assign_list.Total_e_high_states 15.369
_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 VAL QG 2 no 100.0 100.0 0.918 0.918 0.000 20 2 no 0.000 0 0
1 8 LEU QD 10 no 100.0 100.0 0.220 0.220 0.000 16 6 no 0.000 0 0
1 15 LEU QD 5 no 100.0 100.0 0.489 0.489 0.000 19 4 no 0.000 0 0
1 17 VAL QG 7 no 100.0 100.0 1.092 1.092 0.000 16 2 no 0.000 0 0
1 26 VAL QG 16 no 100.0 100.0 0.074 0.074 0.000 13 6 no 0.000 0 0
1 37 PRO QG 43 no 30.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 43 LEU QD 13 no 85.0 100.0 0.053 0.053 0.000 14 4 no 0.000 0 0
1 47 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 LEU QD 8 no 100.0 100.0 0.196 0.196 0.000 16 3 no 0.000 0 0
1 56 LEU QD 28 no 100.0 100.0 0.332 0.332 0.000 7 1 no 0.038 0 0
1 67 LEU QD 18 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.002 0 0
1 69 LEU QD 17 no 100.0 100.0 1.040 1.040 0.000 12 0 no 0.000 0 0
1 70 VAL QG 3 no 100.0 100.0 0.914 0.914 0.000 20 5 no 0.003 0 0
1 71 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 7 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
2 7 LYS QG 39 no 20.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
2 8 VAL QG 12 no 100.0 100.0 0.472 0.472 0.000 14 4 no 0.000 0 0
2 9 ASP QB 35 no 65.0 73.8 0.053 0.072 0.019 6 4 no 0.193 0 0
2 10 CYS QB 1 no 100.0 98.7 0.154 0.156 0.002 22 7 no 0.119 0 0
2 11 PRO QB 30 no 100.0 100.0 0.379 0.379 0.000 7 3 no 0.000 0 0
2 11 PRO QD 19 no 100.0 99.1 0.210 0.212 0.002 11 6 no 0.119 0 0
2 11 PRO QG 25 no 25.0 100.0 0.262 0.262 0.000 8 2 no 0.000 0 0
2 12 VAL QG 20 no 25.0 100.0 0.264 0.264 0.000 10 2 no 0.000 0 0
2 13 CYS QB 27 no 100.0 100.0 0.186 0.186 0.000 7 1 no 0.000 0 0
2 14 GLY QA 15 no 100.0 100.0 0.476 0.477 0.000 14 9 no 0.056 0 0
2 15 VAL QG 29 no 100.0 100.0 0.469 0.469 0.000 7 2 no 0.000 0 0
2 16 ASN QB 26 no 100.0 0.0 0.000 0.020 0.020 8 4 no 0.188 0 0
2 16 ASN QD 14 no 100.0 0.1 0.000 0.012 0.012 14 8 no 0.109 0 0
2 17 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 18 PRO QB 36 no 100.0 100.0 0.179 0.179 0.000 6 5 no 0.000 0 0
2 18 PRO QD 9 no 100.0 100.0 0.695 0.695 0.000 16 5 no 0.000 0 0
2 18 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 19 GLU QB 37 no 5.0 32.8 0.001 0.003 0.002 5 1 no 0.096 0 0
2 19 GLU QG 42 no 10.0 97.6 0.064 0.066 0.002 2 0 no 0.176 0 0
2 21 HIS QB 34 no 100.0 100.0 0.144 0.144 0.000 6 0 no 0.000 0 0
2 22 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 23 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 25 HIS QB 11 no 100.0 100.0 0.434 0.434 0.000 14 0 no 0.000 0 0
2 26 LEU QB 24 no 100.0 100.0 3.973 3.973 0.000 8 1 no 0.000 0 0
2 26 LEU QD 6 no 100.0 100.0 0.991 0.991 0.000 18 6 no 0.000 0 0
2 27 ASP QB 32 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.192 0 0
2 29 CYS QB 23 no 40.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
2 30 LEU QB 31 no 100.0 100.0 0.044 0.044 0.000 7 4 no 0.000 0 0
2 30 LEU QD 4 no 100.0 100.0 0.408 0.408 0.000 20 7 no 0.000 0 0
2 31 SER QB 46 no 70.0 96.1 0.080 0.083 0.003 1 0 no 0.194 0 0
2 33 GLU QB 41 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.119 0 0
2 39 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 43 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 44 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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