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 |
|
|
573667 |
2m5x   |
19085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 43.472
_Stereo_assign_list.Total_e_high_states 110.208
_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 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 8 GLU QG 41 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 9 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 11 PRO QB 7 no 100.0 100.0 1.374 1.374 0.000 13 2 no 0.002 0 0
1 11 PRO QD 14 no 100.0 100.0 7.487 7.488 0.000 9 0 no 0.010 0 0
1 11 PRO QG 15 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.015 0 0
1 12 VAL QG 2 no 100.0 96.8 20.956 21.648 0.691 24 5 yes 1.276 9 9
1 13 CYS QB 16 no 100.0 100.0 1.332 1.332 0.000 8 0 no 0.003 0 0
1 14 GLY QA 10 no 100.0 52.6 5.337 10.148 4.811 11 3 no 0.002 0 0
1 15 LYS QB 17 no 100.0 100.0 0.976 0.976 0.000 8 1 no 0.004 0 0
1 15 LYS QG 12 no 100.0 100.0 0.882 0.882 0.000 11 5 no 0.006 0 0
1 16 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 TYR QB 5 no 100.0 94.8 1.994 2.103 0.109 18 10 no 0.000 0 0
1 20 TYR QD 3 no 52.9 16.2 5.633 34.797 29.163 23 10 yes 3.386 118 126
1 21 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 11 no 100.0 100.0 1.178 1.178 0.000 11 4 no 0.011 0 0
1 22 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 23 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 25 TRP QB 8 no 76.5 2.6 0.163 6.320 6.157 13 4 no 0.001 0 0
1 26 LEU QB 6 no 100.0 98.6 1.116 1.131 0.016 14 7 no 0.000 0 0
1 26 LEU QD 1 no 100.0 93.6 9.449 10.091 0.642 30 10 yes 1.227 7 9
1 27 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 21 no 100.0 100.0 0.344 0.344 0.000 6 0 no 0.000 0 0
1 31 VAL QG 4 no 100.0 62.7 3.163 5.045 1.882 22 5 no 0.011 0 0
1 32 GLY QA 19 no 100.0 100.0 1.546 1.546 0.000 7 2 no 0.000 0 0
1 33 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 ASP QB 13 no 100.0 100.0 1.840 1.840 0.000 10 2 no 0.005 0 0
1 36 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 34 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 37 GLY QA 33 no 100.0 100.0 1.804 1.804 0.000 3 1 no 0.000 0 0
1 38 GLU QB 20 no 5.9 98.2 0.000 0.000 0.000 6 0 no 0.003 0 0
1 38 GLU QG 9 no 58.8 100.0 0.161 0.161 0.000 12 4 no 0.016 0 0
1 39 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
stop_
save_
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