NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
387809 |
1mp1   |
5162 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mp1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.791
_Stereo_assign_list.Total_e_high_states 49.087
_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 LEU QD 26 no 95.0 100.0 2.075 2.075 0.000 14 5 no 0.000 0 0
1 11 LEU QD 6 no 100.0 100.0 0.435 0.435 0.000 34 7 no 0.000 0 0
1 15 VAL QG 1 no 30.0 100.0 0.000 0.000 0.000 49 29 no 0.000 0 0
1 20 VAL QG 3 no 100.0 100.0 2.293 2.293 0.000 41 19 no 0.000 0 0
1 21 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 22 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 24 VAL QG 9 no 100.0 100.0 0.057 0.057 0.000 32 10 no 0.000 0 0
1 33 VAL QG 5 no 100.0 100.0 0.209 0.209 0.000 34 6 no 0.000 0 0
1 37 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 38 GLY QA 33 no 100.0 99.0 0.026 0.026 0.000 6 0 no 0.027 0 0
1 43 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 31 5 no 0.000 0 0
1 44 VAL QG 4 no 100.0 100.0 0.322 0.322 0.000 34 6 no 0.000 0 0
1 50 ASN QD 29 no 100.0 98.9 0.326 0.329 0.004 10 4 no 0.077 0 0
1 51 GLN QE 17 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0
1 52 LEU QD 22 no 100.0 100.0 2.068 2.068 0.000 17 9 no 0.000 0 0
1 54 VAL QG 11 no 100.0 100.0 0.021 0.021 0.000 30 8 no 0.000 0 0
1 56 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 63 GLN QE 24 no 100.0 0.0 0.000 0.006 0.006 16 6 no 0.200 0 0
1 65 ASN QD 30 no 100.0 0.0 0.000 0.009 0.009 9 2 no 0.373 0 0
1 66 LEU QD 8 no 100.0 100.0 1.995 1.995 0.000 32 6 no 0.000 0 0
1 68 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QD 13 no 100.0 100.0 0.754 0.754 0.000 25 9 no 0.000 0 0
1 71 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 72 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 78 PHE QD 20 no 95.0 95.0 33.729 35.500 1.771 17 4 yes 4.006 4 5
1 80 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 LEU QD 14 no 10.0 100.0 0.013 0.013 0.000 24 7 no 0.000 0 0
1 85 LEU QD 2 no 100.0 100.0 0.220 0.220 0.000 47 10 no 0.000 0 0
1 86 LEU QD 16 no 100.0 100.0 1.086 1.086 0.000 23 10 no 0.000 0 0
1 87 LEU QD 7 no 100.0 100.0 1.299 1.299 0.000 33 14 no 0.000 0 0
1 90 GLN QE 15 no 100.0 99.9 0.037 0.037 0.000 24 12 no 0.008 0 0
1 92 ASN QD 12 no 100.0 0.0 0.000 0.000 0.000 26 5 no 0.031 0 0
1 95 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 101 LEU QD 21 no 100.0 100.0 0.331 0.331 0.000 17 7 no 0.000 0 0
1 103 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
stop_
save_
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