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 |
|
|
444406 |
2khd   |
16238 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_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 0.080
_Stereo_assign_list.Total_e_high_states 45.235
_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 7 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 11 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 25 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 40 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.331 0 0
1 31 VAL QG 5 no 100.0 100.0 7.676 7.679 0.003 21 2 no 0.166 0 0
1 33 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 6 no 85.0 99.9 3.397 3.402 0.005 17 0 no 0.214 0 0
1 38 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QE 14 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.078 0 0
1 43 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 44 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 LEU QD 2 no 100.0 99.9 4.061 4.064 0.003 25 8 no 0.207 0 0
1 45 GLU QG 35 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.228 0 0
1 48 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LEU QD 9 no 90.0 98.9 0.889 0.899 0.010 15 2 no 0.345 0 0
1 54 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 54 LEU QD 19 no 90.0 33.7 0.000 0.000 0.000 6 0 no 0.012 0 0
1 58 VAL QG 1 no 100.0 100.0 9.129 9.129 0.001 27 2 no 0.073 0 0
1 59 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 4 no 100.0 100.0 4.611 4.611 0.000 21 0 no 0.000 0 0
1 65 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 69 VAL QG 3 no 100.0 100.0 7.282 7.285 0.003 24 6 no 0.128 0 0
1 76 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 76 LEU QD 10 no 100.0 99.8 1.343 1.345 0.003 14 0 no 0.117 0 0
1 79 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QB 31 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.203 0 0
1 81 LYS QE 47 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.166 0 0
1 82 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 83 GLU QG 46 no 0.0 0.0 0.000 0.009 0.009 2 2 no 0.219 0 0
1 84 VAL QG 8 no 100.0 99.7 3.526 3.537 0.010 15 2 no 0.219 0 0
1 88 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QE 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 88 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 16 no 25.0 97.9 0.157 0.161 0.003 6 0 no 0.162 0 0
1 90 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QD 13 no 30.0 83.3 0.041 0.049 0.008 8 0 no 0.207 0 0
1 94 LYS QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.073 0 0
1 94 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 LEU QD 7 no 80.0 99.8 3.043 3.048 0.005 17 2 no 0.301 0 0
1 101 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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