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 |
|
|
502366 |
2kx3   |
16899 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kx3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.224
_Stereo_assign_list.Total_e_high_states 42.477
_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 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 3 LEU QB 9 no 100.0 99.6 4.093 4.110 0.017 13 7 no 0.176 0 0
1 3 LEU QD 26 no 0.0 0.0 0.000 0.003 0.003 8 6 no 0.102 0 0
1 4 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 PRO QD 80 no 100.0 99.8 0.533 0.534 0.001 2 0 no 0.119 0 0
1 5 MET QB 15 no 100.0 99.9 1.049 1.050 0.001 11 2 no 0.058 0 0
1 6 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 13 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 14 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TYR QD 27 no 90.0 94.2 2.381 2.528 0.147 7 2 yes 1.276 2 2
1 16 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 19 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0
1 19 LEU QD 1 no 95.0 0.0 0.000 0.003 0.003 24 12 no 0.104 0 0
1 20 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 22 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 25 VAL QG 3 no 100.0 99.9 4.480 4.483 0.002 21 4 no 0.080 0 0
1 26 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 LEU QD 8 no 100.0 100.0 2.194 2.194 0.000 13 4 no 0.007 0 0
1 27 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 28 LEU QB 6 no 100.0 100.0 0.871 0.871 0.000 14 6 no 0.000 0 0
1 28 LEU QD 4 no 100.0 100.0 11.498 11.501 0.003 19 10 no 0.117 0 0
1 29 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QG 74 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.159 0 0
1 31 PHE QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LEU QB 28 no 100.0 100.0 0.219 0.219 0.000 7 3 no 0.020 0 0
1 32 LEU QD 5 no 100.0 99.9 1.578 1.580 0.002 16 7 no 0.117 0 0
1 33 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 LEU QB 20 no 100.0 99.8 1.332 1.334 0.002 10 4 no 0.122 0 0
1 39 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.053 0 0
1 40 PRO QD 31 no 100.0 100.0 0.775 0.775 0.000 6 0 no 0.000 0 0
1 41 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 42 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 43 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.065 0 0
1 46 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 46 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 48 LEU QB 2 no 100.0 99.9 5.398 5.403 0.005 23 11 no 0.123 0 0
1 48 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 49 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.023 0 0
1 51 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.023 0 0
1 51 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 66 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 54 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 54 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 57 ASN QB 18 no 100.0 100.0 0.814 0.814 0.000 10 4 no 0.019 0 0
1 58 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.032 0 0
1 60 LYS QB 7 no 100.0 99.9 1.962 1.964 0.002 13 0 no 0.089 0 0
1 60 LYS QG 21 no 100.0 99.9 1.397 1.398 0.002 8 0 no 0.066 0 0
1 61 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 61 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 23 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.134 0 0
1 64 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.072 0 0
1 65 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 16 no 100.0 99.5 0.794 0.798 0.004 10 4 no 0.189 0 0
1 66 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 LYS QB 41 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.197 0 0
1 68 PRO QD 40 no 100.0 100.0 0.884 0.884 0.000 4 0 no 0.000 0 0
1 72 ILE QG 33 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.173 0 0
1 73 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 74 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 75 MET QG 29 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 78 ARG QG 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.136 0 0
stop_
save_
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