NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378588 |
1hfg   |
4914 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hfg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 1
_Stereo_assign_list.Total_e_low_states 0.055
_Stereo_assign_list.Total_e_high_states 36.323
_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 6 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 26 no 100.0 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0
1 14 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 TYR QB 14 no 100.0 99.5 0.085 0.086 0.000 9 0 no 0.021 0 0
1 16 GLN QB 7 no 100.0 99.7 0.096 0.097 0.000 13 2 no 0.018 0 0
1 16 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 18 no 100.0 100.0 0.896 0.896 0.000 8 2 no 0.000 0 0
1 20 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 PRO QB 28 no 100.0 97.9 0.338 0.346 0.007 5 2 no 0.085 0 0
1 21 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 GLN QB 27 no 100.0 100.0 0.582 0.582 0.000 5 1 no 0.010 0 0
1 22 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 20 no 100.0 94.3 0.117 0.125 0.007 7 2 no 0.085 0 0
1 25 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.011 0 0
1 25 LEU QD 2 no 100.0 99.8 4.598 4.607 0.008 17 4 no 0.091 0 0
1 26 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 29 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 29 TYR QD 59 no 100.0 100.0 9.320 9.320 0.000 1 0 no 0.000 0 0
1 29 TYR QE 52 no 100.0 100.0 8.125 8.125 0.000 2 0 no 0.000 0 0
1 30 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 CYS QB 12 no 100.0 100.0 0.568 0.568 0.000 9 0 no 0.000 0 0
1 38 PRO QB 19 no 100.0 100.0 0.120 0.120 0.000 7 0 no 0.000 0 0
1 40 VAL QG 3 no 100.0 94.1 0.116 0.124 0.007 16 0 no 0.086 0 0
1 42 PHE QB 6 no 100.0 100.0 0.789 0.789 0.000 15 4 no 0.000 0 0
1 43 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QB 25 no 100.0 99.7 0.794 0.796 0.002 5 0 no 0.047 0 0
1 47 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ARG QB 24 no 100.0 100.0 0.076 0.076 0.000 5 0 no 0.000 0 0
1 48 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 49 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 8 no 100.0 100.0 0.443 0.443 0.000 13 4 no 0.000 0 0
1 51 CYS QB 9 no 100.0 98.7 0.029 0.029 0.000 11 0 no 0.020 0 0
1 53 ASP QB 23 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 54 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 TRP QB 16 no 100.0 100.0 1.001 1.001 0.000 8 0 no 0.000 0 0
1 59 VAL QG 1 no 100.0 99.7 2.267 2.273 0.006 18 0 no 0.080 0 0
1 62 LEU QB 10 no 100.0 100.0 0.503 0.503 0.000 10 0 no 0.004 0 0
1 62 LEU QD 5 no 100.0 99.3 2.201 2.216 0.015 15 2 no 0.091 0 0
1 63 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 63 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 66 LEU QB 4 no 100.0 100.0 1.789 1.789 0.000 15 2 no 0.000 0 0
1 67 PRO QB 29 no 100.0 100.0 0.206 0.206 0.000 4 0 no 0.000 0 0
1 67 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 VAL QG 11 no 100.0 100.0 1.196 1.196 0.000 9 0 no 0.004 0 0
stop_
save_
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