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 |
|
|
437166 |
2k2m   |
15710 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.056
_Stereo_assign_list.Total_e_high_states 128.686
_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 8 LEU QB 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.074 0 0
1 9 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 8 no 100.0 100.0 17.930 17.930 0.000 15 1 no 0.012 0 0
1 12 LEU QB 42 no 100.0 99.5 0.495 0.497 0.002 6 0 no 0.090 0 0
1 12 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 13 CYS QB 4 no 100.0 99.4 0.734 0.739 0.004 17 2 no 0.106 0 0
1 14 ASN QB 25 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.063 0 0
1 15 TYR QB 24 no 100.0 100.0 1.245 1.245 0.000 8 0 no 0.032 0 0
1 16 ASP QB 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.090 0 0
1 17 PHE QB 9 no 100.0 100.0 3.594 3.594 0.001 15 4 no 0.056 0 0
1 20 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 20 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 49 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 24 GLU QB 7 no 100.0 99.9 4.445 4.450 0.005 15 1 no 0.147 0 0
1 24 GLU QG 19 no 0.0 0.0 0.000 0.003 0.003 10 2 no 0.126 0 0
1 25 LEU QB 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.095 0 0
1 25 LEU QD 3 no 0.0 0.0 0.000 0.001 0.001 18 6 no 0.108 0 0
1 26 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.041 0 0
1 27 VAL QG 6 no 100.0 100.0 14.296 14.296 0.000 16 4 no 0.031 0 0
1 28 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 28 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLN QG 39 no 95.0 100.0 3.021 3.022 0.000 6 0 no 0.053 0 0
1 31 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LEU QB 30 no 100.0 100.0 1.109 1.110 0.000 7 1 no 0.055 0 0
1 35 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 36 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 1 no 100.0 100.0 24.324 24.326 0.002 23 10 no 0.068 0 0
1 38 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 40 ARG QB 27 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.127 0 0
1 40 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.052 0 0
1 40 ARG QG 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
1 41 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 TRP QB 20 no 100.0 99.9 1.601 1.603 0.002 9 0 no 0.060 0 0
1 43 TRP QB 11 no 100.0 100.0 0.407 0.407 0.000 14 1 no 0.022 0 0
1 44 LYS QB 10 no 100.0 100.0 2.187 2.188 0.000 14 0 no 0.045 0 0
1 44 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.052 0 0
1 44 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.046 0 0
1 44 LYS QG 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.067 0 0
1 46 ARG QB 28 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.086 0 0
1 46 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.049 0 0
1 46 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 47 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.064 0 0
1 48 PRO QB 55 no 100.0 99.8 1.421 1.424 0.003 3 0 no 0.068 0 0
1 48 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.041 0 0
1 48 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLY QA 15 no 100.0 100.0 8.084 8.085 0.001 11 4 no 0.044 0 0
1 51 GLN QB 18 no 100.0 100.0 2.878 2.879 0.001 10 2 no 0.046 0 0
1 51 GLN QG 35 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.114 0 0
1 52 GLU QB 26 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.113 0 0
1 52 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.031 0 0
1 54 TYR QB 12 no 100.0 100.0 3.741 3.742 0.001 13 2 no 0.126 0 0
1 55 VAL QG 2 no 100.0 100.0 29.456 29.457 0.000 22 6 no 0.055 0 0
1 56 PRO QB 34 no 100.0 100.0 1.694 1.694 0.000 6 0 no 0.032 0 0
1 56 PRO QD 5 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.068 0 0
1 56 PRO QG 33 no 100.0 100.0 4.403 4.403 0.000 6 0 no 0.052 0 0
1 57 TYR QB 13 no 100.0 100.0 0.475 0.476 0.000 12 0 no 0.030 0 0
1 58 ASN QB 54 no 100.0 100.0 0.752 0.752 0.000 3 0 no 0.035 0 0
1 59 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 60 LEU QB 29 no 100.0 99.7 0.337 0.338 0.001 7 0 no 0.145 0 0
1 62 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
1 64 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
stop_
save_
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