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 |
|
|
616124 |
5l7b   |
34004 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5l7b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_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 0.040
_Stereo_assign_list.Total_e_high_states 50.294
_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 5 VAL QG 8 no 100.0 99.8 2.055 2.059 0.004 26 6 no 0.086 0 0
1 6 LEU QB 26 no 100.0 100.0 0.019 0.019 0.000 13 4 no 0.001 0 0
1 6 LEU QD 6 no 100.0 100.0 8.627 8.628 0.002 27 5 no 0.052 0 0
1 7 VAL QG 1 no 100.0 99.9 7.099 7.108 0.009 54 11 no 0.086 0 0
1 11 LEU QB 21 no 85.0 99.7 0.020 0.020 0.000 17 4 no 0.022 0 0
1 11 LEU QD 2 no 100.0 100.0 3.432 3.433 0.001 40 7 no 0.047 0 0
1 12 ASP QB 30 no 5.0 99.8 0.002 0.002 0.000 9 0 no 0.009 0 0
1 18 GLN QE 27 no 100.0 99.9 1.575 1.576 0.001 12 0 no 0.042 0 0
1 20 LEU QB 12 no 100.0 99.9 2.678 2.681 0.004 21 4 no 0.081 0 0
1 20 LEU QD 11 no 85.0 99.7 0.143 0.144 0.000 23 5 no 0.051 0 0
1 22 ASP QB 22 no 100.0 100.0 2.850 2.850 0.000 16 2 no 0.028 0 0
1 24 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.011 0 0
1 26 TRP QB 4 no 100.0 100.0 0.594 0.594 0.000 28 3 no 0.007 0 0
1 27 ASN QD 17 no 100.0 100.0 0.425 0.425 0.000 18 3 no 0.023 0 0
1 28 MET QB 24 no 50.0 95.2 0.117 0.123 0.006 14 1 no 0.088 0 0
1 29 ASN QD 15 no 55.0 99.8 0.435 0.436 0.001 19 6 no 0.051 0 0
1 32 LEU QB 25 no 100.0 100.0 0.201 0.201 0.000 13 4 no 0.009 0 0
1 32 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 38 PHE QB 9 no 100.0 99.3 0.192 0.194 0.001 24 0 no 0.061 0 0
1 40 GLU QB 16 no 100.0 99.9 2.379 2.380 0.001 18 3 no 0.039 0 0
1 42 LEU QB 10 no 100.0 100.0 1.985 1.985 0.000 23 0 no 0.010 0 0
1 43 CYS QB 18 no 100.0 99.3 0.514 0.518 0.003 18 4 no 0.062 0 0
1 48 LEU QB 13 no 100.0 99.9 4.988 4.993 0.005 20 2 no 0.081 0 0
1 49 ASN QD 7 no 100.0 0.0 0.000 0.000 0.000 26 3 no 0.000 0 0
1 51 LEU QD 28 no 100.0 100.0 0.845 0.845 0.000 12 3 no 0.000 0 0
1 53 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.034 0 0
1 54 VAL QG 3 no 100.0 100.0 5.939 5.939 0.000 39 5 no 0.005 0 0
1 63 GLN QE 33 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 64 GLN QB 19 no 100.0 100.0 1.858 1.858 0.000 18 5 no 0.032 0 0
1 64 GLN QE 5 no 100.0 100.0 1.283 1.283 0.000 28 6 no 0.022 0 0
1 68 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 74 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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