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 |
|
|
439506 |
2k6s   |
15880 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 4.918
_Stereo_assign_list.Total_e_high_states 11.625
_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 2 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 TYR QB 7 no 100.0 0.0 0.000 0.001 0.001 14 2 yes 1.458 27 52
1 5 TYR QD 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 9 yes 76.7 18.0 0.460 2.557 2.097 14 5 no 0.675 0 10
1 9 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 LEU QD 6 no 100.0 99.4 3.467 3.487 0.020 16 2 no 0.415 0 0
1 13 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 70 no 3.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 15 HIS QB 8 no 33.3 78.3 0.074 0.094 0.020 14 3 no 0.415 0 0
1 16 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 61 no 26.7 100.0 0.082 0.082 0.000 2 0 no 0.016 0 0
1 18 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 19 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QG 69 no 3.3 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 23 ASP QB 14 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.071 0 0
1 27 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLU QB 27 no 73.3 100.0 0.050 0.050 0.000 5 0 no 0.000 0 0
1 28 GLU QG 47 no 90.0 21.9 0.015 0.071 0.055 3 0 no 0.549 0 4
1 29 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.101 0 0
1 34 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 TYR QB 1 no 100.0 0.0 0.000 0.002 0.002 28 4 no 0.072 0 0
2 5 TYR QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 VAL QG 3 no 80.0 31.7 1.188 3.745 2.557 25 7 no 0.675 0 8
2 9 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 11 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 LEU QD 4 no 93.3 96.1 1.005 1.046 0.041 23 4 no 0.414 0 0
2 13 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 LYS QB 52 no 3.3 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 15 HIS QB 2 no 93.3 76.2 0.031 0.041 0.010 25 3 no 0.414 0 0
2 16 LYS QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 16 LYS QE 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 GLU QB 34 no 26.7 100.0 0.164 0.164 0.000 4 0 no 0.016 0 0
2 18 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
2 19 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 20 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 21 ARG QG 51 no 3.3 100.0 0.028 0.028 0.000 2 0 no 0.000 0 0
2 23 ASP QB 5 no 100.0 0.0 0.000 0.002 0.002 18 0 no 0.070 0 0
2 27 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 GLU QB 13 no 73.3 100.0 0.098 0.098 0.000 10 0 no 0.000 0 0
2 28 GLU QG 22 no 90.0 21.8 0.031 0.141 0.110 6 0 no 0.549 0 8
2 29 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 30 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 30 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 31 ASP QB 11 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.101 0 0
2 34 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 35 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 38 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 39 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 39 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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