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 |
|
|
571808 |
2lw5   |
18606 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lw5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.045
_Stereo_assign_list.Total_e_high_states 83.177
_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 3 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 4 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LYS QB 36 no 100.0 100.0 1.051 1.051 0.000 6 0 no 0.047 0 0
1 6 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 7 TYR QB 28 no 100.0 100.0 0.539 0.539 0.000 8 0 no 0.032 0 0
1 8 LEU QB 22 no 100.0 99.9 1.008 1.008 0.001 10 2 no 0.086 0 0
1 8 LEU QD 5 no 100.0 100.0 12.515 12.515 0.000 18 6 no 0.038 0 0
1 9 SER QB 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 13 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 15 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 16 MET QB 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.189 0 0
1 16 MET QG 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.180 0 0
1 18 ILE QG 8 no 100.0 100.0 6.766 6.768 0.002 15 5 no 0.068 0 0
1 23 ASN QB 19 no 95.0 100.0 1.472 1.472 0.000 12 4 no 0.066 0 0
1 25 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 15 no 100.0 100.0 1.050 1.050 0.000 12 2 no 0.000 0 0
1 28 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0
1 28 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QG 14 no 100.0 100.0 3.797 3.797 0.000 12 1 no 0.012 0 0
1 30 ARG QB 11 no 100.0 100.0 2.095 2.095 0.000 13 5 no 0.016 0 0
1 30 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 30 ARG QG 10 no 100.0 100.0 1.702 1.703 0.001 13 0 no 0.076 0 0
1 31 VAL QG 1 no 100.0 100.0 18.669 18.671 0.002 35 10 no 0.123 0 0
1 32 GLU QB 27 no 100.0 99.9 1.091 1.091 0.001 8 0 no 0.052 0 0
1 32 GLU QG 13 no 100.0 100.0 0.421 0.421 0.000 12 0 no 0.036 0 0
1 33 ASN QB 26 no 100.0 99.9 2.326 2.328 0.001 9 1 no 0.068 0 0
1 35 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASN QB 21 no 100.0 99.8 3.210 3.215 0.006 10 0 no 0.218 0 0
1 40 VAL QG 17 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.055 0 0
1 41 GLY QA 23 no 100.0 99.9 0.846 0.847 0.001 10 3 no 0.061 0 0
1 43 ARG QB 4 no 100.0 100.0 3.062 3.062 0.000 18 4 no 0.017 0 0
1 43 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.031 0 0
1 43 ARG QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 45 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.019 0 0
1 46 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 32 no 100.0 100.0 1.329 1.329 0.000 7 0 no 0.000 0 0
1 50 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 50 GLN QG 12 no 100.0 100.0 1.272 1.272 0.000 12 0 no 0.014 0 0
1 51 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 53 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 PHE QB 20 no 100.0 99.9 1.852 1.853 0.001 11 2 no 0.050 0 0
1 56 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLY QA 39 no 100.0 99.4 1.351 1.359 0.008 4 0 no 0.205 0 0
1 58 LEU QB 7 no 100.0 99.9 1.685 1.687 0.002 18 8 no 0.093 0 0
1 58 LEU QD 2 no 100.0 100.0 7.468 7.469 0.001 33 8 no 0.095 0 0
1 59 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QD 31 no 100.0 100.0 0.901 0.901 0.000 8 6 no 0.003 0 0
1 60 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 63 LEU QD 9 no 100.0 99.8 1.418 1.421 0.003 13 0 no 0.138 0 0
1 65 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.046 0 0
1 65 ARG QD 16 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.073 0 0
1 65 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 70 MET QB 6 no 100.0 99.9 3.466 3.468 0.002 18 7 no 0.097 0 0
1 71 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 SER QB 3 no 100.0 99.6 0.773 0.777 0.003 18 4 no 0.109 0 0
1 77 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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