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 |
|
|
378450 |
1h8b   |
4453 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1h8b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 8.9
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 5.1
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 7.774
_Stereo_assign_list.Total_e_high_states 157.971
_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 10 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 10 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.019 0 0
1 13 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 SER QB 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.011 0 0
1 16 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QD 50 yes 100.0 100.0 22.803 22.803 0.000 5 0 no 0.019 0 0
1 16 PHE QE 42 yes 100.0 100.0 14.878 14.878 0.000 6 0 no 0.000 0 0
1 17 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 18 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 23 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 23 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 24 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 24 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 26 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 29 GLU QB 60 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.091 0 0
1 29 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 LEU QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 32 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 32 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 33 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 33 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.089 0 0
1 34 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 35 LEU QB 48 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.144 0 0
1 36 PRO QD 1 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 36 PRO QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QB 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.027 0 0
1 39 GLN QE 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 GLN QG 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 41 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 43 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 44 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.051 0 0
1 45 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QG 47 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 47 MET QB 54 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.095 0 0
1 47 MET QG 2 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.012 0 0
1 48 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 48 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.084 0 0
1 50 TYR QD 22 yes 96.7 95.4 22.569 23.653 1.084 8 2 yes 2.612 7 8
1 50 TYR QE 21 yes 96.7 96.9 31.584 32.579 0.995 8 2 yes 2.903 6 7
1 51 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 55 SER QB 23 no 0.0 0.0 0.000 0.351 0.351 8 4 no 0.227 0 0
1 57 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 LEU QB 11 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.063 0 0
1 61 ASP QB 33 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.125 0 0
1 62 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 TYR QD 31 yes 100.0 100.0 24.010 24.010 0.000 6 0 no 0.000 0 0
1 65 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0
1 69 LEU QB 30 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.156 0 0
1 70 TYR QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 70 TYR QD 49 yes 80.0 78.9 6.612 8.381 1.768 5 0 yes 3.077 11 13
1 70 TYR QE 25 yes 80.0 88.7 27.740 31.288 3.547 7 0 yes 3.621 17 19
1 72 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
2 11 LYS QG 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.011 0 0
2 13 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
2 23 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 24 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
2 24 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
2 26 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
2 28 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
2 28 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 29 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
2 30 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.003 0 0
stop_
save_
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