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 |
|
|
538003 |
2lrg   |
18364 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 30.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.302
_Stereo_assign_list.Total_e_high_states 178.508
_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 6 GLN QE 30 no 45.0 100.0 0.115 0.115 0.000 1 0 no 0.000 0 0
1 8 GLY QA 29 no 100.0 99.9 0.926 0.927 0.001 2 0 no 0.096 0 0
1 13 VAL QG 17 no 90.0 93.1 4.564 4.902 0.337 9 1 yes 1.271 4 6
1 15 GLN QE 18 yes 95.0 89.6 0.833 0.929 0.096 7 0 yes 1.329 1 1
1 16 GLN QE 10 no 100.0 99.4 1.911 1.922 0.011 16 1 no 0.078 0 0
1 18 GLY QA 26 no 65.0 98.7 0.082 0.084 0.001 3 0 no 0.079 0 0
1 25 VAL QG 8 yes 80.0 68.2 8.458 12.394 3.936 19 3 yes 2.529 17 21
1 30 GLY QA 14 yes 100.0 96.9 1.288 1.330 0.042 12 4 no 0.097 0 0
1 31 GLY QA 11 yes 100.0 97.5 0.851 0.873 0.022 13 3 no 0.072 0 0
1 36 GLY QA 28 no 40.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 40 LEU QD 2 no 70.0 59.0 7.197 12.190 4.993 25 8 yes 2.285 84 116
1 42 ASN QD 15 yes 100.0 94.2 0.747 0.793 0.046 12 5 no 0.683 0 2
1 45 GLY QA 24 no 100.0 99.3 0.903 0.910 0.006 5 2 no 0.087 0 0
1 49 GLY QA 23 no 30.0 100.0 0.018 0.018 0.000 5 1 no 0.000 0 0
1 52 TYR QE 13 no 100.0 100.0 70.661 70.670 0.009 12 1 no 0.087 0 0
1 55 GLN QE 20 yes 100.0 99.8 1.104 1.106 0.002 7 2 no 0.072 0 0
1 66 ASN QD 16 no 80.0 89.1 0.263 0.296 0.032 10 1 no 0.659 0 1
1 67 GLY QA 25 no 5.0 100.0 0.003 0.003 0.000 4 2 no 0.000 0 0
1 78 VAL QG 5 no 50.0 37.4 2.159 5.773 3.614 22 4 yes 2.451 47 81
1 85 GLY QA 21 no 100.0 99.9 1.984 1.986 0.002 6 0 no 0.108 0 0
1 88 LEU QD 1 no 50.0 13.2 2.104 15.957 13.853 30 6 yes 2.500 87 147
1 92 VAL QG 6 yes 90.0 86.6 18.061 20.856 2.794 21 3 yes 2.528 15 22
1 94 GLY QA 9 no 100.0 96.5 2.082 2.157 0.075 17 1 no 0.587 0 3
1 101 VAL QG 7 yes 90.0 94.1 7.904 8.400 0.496 19 2 yes 1.634 2 15
1 102 ASN QD 12 no 45.0 14.8 0.074 0.501 0.427 13 5 no 0.493 0 0
1 104 LEU QD 27 yes 100.0 99.8 0.461 0.462 0.001 2 0 no 0.101 0 0
1 112 GLY QA 22 no 100.0 100.0 1.830 1.830 0.001 5 0 no 0.079 0 0
1 113 ASN QD 19 no 100.0 96.4 0.756 0.784 0.029 7 2 no 0.279 0 0
1 115 LEU QD 3 no 55.0 55.7 2.784 5.001 2.218 23 8 yes 2.092 36 49
1 121 VAL QG 4 no 70.0 57.6 3.063 5.321 2.257 23 9 yes 2.001 40 89
stop_
save_
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