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 |
|
|
446397 |
2klx   |
16403 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2klx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 0.071
_Stereo_assign_list.Total_e_high_states 49.489
_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 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 8 ILE QG 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 9 ILE QG 13 no 100.0 99.9 1.419 1.420 0.001 10 1 no 0.074 0 0
1 10 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 11 TYR QB 21 no 100.0 99.9 4.364 4.367 0.003 7 4 no 0.133 0 0
1 15 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 18 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QB 20 no 100.0 100.0 3.279 3.280 0.000 8 1 no 0.029 0 0
1 21 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 25 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LEU QD 14 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 26 LEU QB 6 no 100.0 99.8 2.914 2.918 0.004 16 2 no 0.123 0 0
1 26 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.067 0 0
1 29 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 31 VAL QG 8 no 100.0 0.0 0.000 0.015 0.015 12 0 no 0.231 0 0
1 33 TYR QB 9 no 100.0 100.0 3.878 3.879 0.001 12 3 no 0.067 0 0
1 35 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 36 ILE QG 34 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.086 0 0
1 37 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 11 no 100.0 100.0 0.676 0.676 0.000 10 0 no 0.050 0 0
1 44 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 48 GLN QG 48 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.188 0 0
1 49 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QB 66 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.133 0 0
1 58 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 PHE QB 3 no 100.0 100.0 1.522 1.522 0.000 18 1 no 0.050 0 0
1 61 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 62 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 TYR QB 33 no 100.0 100.0 1.161 1.161 0.000 4 0 no 0.025 0 0
1 65 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 66 VAL QG 7 no 100.0 100.0 7.091 7.091 0.000 15 0 no 0.048 0 0
1 67 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QB 16 no 100.0 99.8 1.425 1.428 0.003 9 3 no 0.068 0 0
1 72 LEU QD 1 no 100.0 99.9 3.160 3.162 0.002 24 7 no 0.111 0 0
1 73 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QB 19 no 100.0 100.0 0.955 0.956 0.000 8 1 no 0.026 0 0
1 75 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QB 24 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.085 0 0
1 76 GLU QG 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 77 ASN QB 10 no 100.0 99.8 1.304 1.306 0.002 10 0 no 0.222 0 0
1 80 LYS QB 12 no 100.0 100.0 0.966 0.966 0.000 10 1 no 0.038 0 0
1 80 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 28 no 100.0 0.0 0.000 0.012 0.012 6 4 no 0.486 0 0
1 81 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 84 LEU QB 15 no 100.0 100.0 1.460 1.460 0.000 9 3 no 0.000 0 0
1 84 LEU QD 2 no 100.0 99.9 7.868 7.874 0.006 19 4 no 0.113 0 0
1 85 LEU QB 17 no 100.0 100.0 1.583 1.583 0.000 8 0 no 0.074 0 0
1 85 LEU QD 29 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.196 0 0
1 86 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 GLN QE 37 no 100.0 100.0 1.279 1.279 0.000 4 2 no 0.003 0 0
1 86 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 4 no 100.0 100.0 3.114 3.115 0.000 17 1 no 0.037 0 0
stop_
save_
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