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 |
|
|
562509 |
2lt2   |
17957 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lt2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 0.032
_Stereo_assign_list.Total_e_high_states 25.391
_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 4 ILE QG 25 no 10.0 44.5 0.002 0.004 0.002 2 0 no 0.199 0 0
1 8 LEU QD 8 no 70.0 100.0 0.048 0.048 0.000 7 0 no 0.015 0 0
1 17 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 VAL QG 24 no 20.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 35 LEU QD 14 no 100.0 100.0 1.089 1.089 0.000 5 1 no 0.000 0 0
1 41 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 VAL QG 10 no 100.0 100.0 1.140 1.141 0.000 7 1 no 0.074 0 0
1 50 VAL QG 5 no 100.0 99.8 0.795 0.797 0.002 10 2 no 0.129 0 0
1 54 LEU QD 17 no 100.0 100.0 0.933 0.933 0.000 3 1 no 0.035 0 0
1 61 LEU QD 15 no 100.0 99.8 6.137 6.150 0.013 4 0 no 0.164 0 0
1 65 VAL QG 11 no 100.0 99.9 0.618 0.619 0.001 7 2 no 0.071 0 0
1 66 LEU QD 4 no 100.0 100.0 4.506 4.506 0.000 11 1 no 0.000 0 0
1 69 VAL QG 1 no 100.0 100.0 2.196 2.196 0.000 13 0 no 0.000 0 0
1 71 VAL QG 6 no 100.0 99.9 1.423 1.425 0.001 9 1 no 0.115 0 0
1 77 VAL QG 3 no 100.0 100.0 0.966 0.967 0.000 11 1 no 0.074 0 0
1 80 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 84 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 9 no 100.0 99.8 0.712 0.713 0.002 7 1 no 0.090 0 0
1 88 VAL QG 2 no 100.0 99.1 1.015 1.024 0.009 11 1 no 0.242 0 0
1 102 LEU QD 26 no 25.0 99.8 0.192 0.193 0.000 1 0 no 0.076 0 0
1 113 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 VAL QG 13 no 20.0 100.0 0.143 0.143 0.000 5 0 no 0.000 0 0
1 116 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LEU QD 7 no 100.0 100.0 3.338 3.338 0.000 8 0 no 0.000 0 0
1 135 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LEU QD 12 no 40.0 99.5 0.100 0.100 0.000 5 0 no 0.092 0 0
1 142 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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