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 |
|
|
574786 |
2m8i   |
19258 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.124
_Stereo_assign_list.Total_e_high_states 48.828
_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 3 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 7 ASP QB 32 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.074 0 0
1 8 GLU QB 39 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.074 0 0
1 9 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 11 LEU QB 10 no 100.0 99.9 1.251 1.251 0.001 14 7 no 0.060 0 0
1 12 PRO QB 9 no 100.0 99.7 2.555 2.563 0.008 14 4 no 0.073 0 0
1 12 PRO QD 2 no 100.0 99.9 1.718 1.720 0.002 19 7 no 0.085 0 0
1 12 PRO QG 12 no 100.0 99.9 3.430 3.435 0.005 13 2 no 0.082 0 0
1 13 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 14 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 TRP QB 3 no 100.0 99.5 1.361 1.367 0.007 18 6 no 0.084 0 0
1 16 GLU QG 25 no 100.0 99.8 1.728 1.731 0.004 7 0 no 0.070 0 0
1 17 LYS QB 11 no 100.0 99.3 0.803 0.808 0.005 13 0 no 0.074 0 0
1 18 ARG QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 18 ARG QD 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.068 0 0
1 18 ARG QG 15 no 100.0 99.5 0.677 0.680 0.003 11 1 no 0.075 0 0
1 19 MET QG 6 no 100.0 99.9 1.914 1.917 0.002 17 4 no 0.063 0 0
1 20 SER QB 21 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.067 0 0
1 24 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 25 ARG QB 17 no 100.0 99.6 0.773 0.776 0.003 10 0 no 0.069 0 0
1 25 ARG QD 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 26 VAL QG 1 no 100.0 99.9 14.819 14.827 0.008 29 4 no 0.089 0 0
1 27 TYR QB 14 no 100.0 99.8 2.877 2.882 0.004 11 0 no 0.065 0 0
1 28 TYR QB 22 no 100.0 99.8 0.773 0.774 0.001 8 2 no 0.059 0 0
1 29 PHE QB 13 no 100.0 99.9 0.891 0.892 0.001 12 2 no 0.060 0 0
1 30 ASN QB 7 no 100.0 99.3 2.384 2.399 0.016 16 0 no 0.083 0 0
1 31 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 32 ILE QG 16 no 100.0 100.0 0.509 0.509 0.000 11 4 no 0.000 0 0
1 34 ASN QB 19 no 100.0 98.4 0.681 0.693 0.011 9 0 no 0.094 0 0
1 36 SER QB 4 no 100.0 99.9 1.107 1.108 0.001 17 1 no 0.057 0 0
1 37 GLN QB 35 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0
1 38 TRP QB 20 no 100.0 99.7 2.245 2.251 0.006 8 0 no 0.073 0 0
1 39 GLU QG 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0
1 40 ARG QG 23 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.068 0 0
1 41 PRO QB 18 no 100.0 99.9 2.458 2.459 0.001 10 2 no 0.062 0 0
1 41 PRO QD 8 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.068 0 0
1 41 PRO QG 5 no 100.0 99.7 3.751 3.764 0.013 17 4 no 0.076 0 0
1 42 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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