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 |
|
|
481205 |
1b3c   |
4279 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b3c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 2.202
_Stereo_assign_list.Total_e_high_states 48.514
_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 1 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 2 ASP QB 8 no 100.0 100.0 0.036 0.036 0.000 12 0 no 0.000 0 0
1 3 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.073 0 0
1 4 TYR QB 23 no 32.5 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 4 TYR QD 67 no 100.0 0.0 0.000 0.512 0.512 2 2 no 0.001 0 0
1 4 TYR QE 66 no 100.0 0.0 0.000 0.502 0.502 2 2 no 0.001 0 0
1 5 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 VAL QG 4 no 100.0 100.0 2.198 2.198 0.000 18 2 no 0.000 0 0
1 10 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 11 CYS QB 26 no 90.0 100.0 0.272 0.272 0.000 7 1 no 0.058 0 0
1 12 LYS QB 40 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.263 0 0
1 12 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 13 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 CYS QB 14 no 100.0 100.0 0.476 0.476 0.000 10 4 no 0.038 0 0
1 16 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 LEU QB 20 no 77.5 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 18 LEU QD 3 no 100.0 100.0 1.467 1.467 0.000 18 0 no 0.000 0 0
1 19 GLY QA 19 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.169 0 0
1 21 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 21 ASN QD 27 no 100.0 100.0 1.491 1.491 0.001 7 4 no 0.081 0 0
1 22 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 23 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 24 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 25 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.100 0 0
1 26 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 26 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 27 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 27 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 TRP QB 54 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.248 0 0
1 31 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 HIS QB 53 no 100.0 0.0 0.000 0.142 0.142 4 0 no 0.503 0 2
1 34 GLY QA 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.074 0 0
1 35 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 36 SER QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.138 0 0
1 37 TYR QB 12 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.084 0 0
1 38 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 39 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 CYS QB 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.012 0 0
1 41 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 43 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.060 0 0
1 44 GLY QA 10 no 95.0 99.5 0.082 0.083 0.000 10 0 no 0.049 0 0
1 45 CYS QB 32 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 46 TYR QB 5 no 30.0 82.2 0.007 0.009 0.002 18 4 no 0.091 0 0
1 46 TYR QD 42 yes 97.5 97.4 38.155 39.169 1.014 5 4 yes 3.359 4 4
1 46 TYR QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 CYS QB 15 no 67.5 100.0 0.015 0.015 0.000 9 4 no 0.000 0 0
1 48 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLY QA 31 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 50 LEU QB 48 no 77.5 90.9 0.005 0.005 0.000 4 0 no 0.066 0 0
1 50 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 51 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.027 0 0
1 51 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 53 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.086 0 0
1 55 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 55 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 57 TRP QB 1 no 100.0 99.8 1.972 1.976 0.004 20 0 no 0.119 0 0
1 58 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 59 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 60 PRO QD 43 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 64 CYS QB 9 no 62.5 98.8 0.135 0.136 0.002 12 1 no 0.182 0 0
stop_
save_
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