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 |
|
|
440302 |
2k8j   |
15951 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 30
_Stereo_assign_list.Total_e_low_states 0.659
_Stereo_assign_list.Total_e_high_states 2.470
_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 1 ARG QG 34 no 10.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 3 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 PRO QD 3 no 96.7 46.1 0.008 0.018 0.010 10 4 no 0.472 0 0
1 4 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLY QA 5 no 76.7 75.9 0.134 0.176 0.042 8 2 no 0.431 0 0
1 8 TYR QB 4 no 23.3 84.1 0.026 0.031 0.005 8 2 no 0.206 0 0
1 10 LEU QB 18 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.225 0 0
1 10 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 TYR QB 17 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.293 0 0
1 13 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 TRP QB 9 no 100.0 94.6 0.083 0.088 0.005 6 5 no 0.376 0 0
1 15 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 PRO QD 10 no 100.0 78.7 0.328 0.416 0.089 5 1 no 0.376 0 0
1 15 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 16 LEU QB 15 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.155 0 0
1 16 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 21 no 100.0 82.5 0.025 0.030 0.005 3 0 no 0.321 0 0
1 18 LEU QD 1 no 10.0 81.9 0.003 0.003 0.001 13 4 no 0.092 0 0
1 19 LEU QB 13 no 0.0 0.0 0.000 0.039 0.039 4 0 no 0.324 0 0
1 19 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 LEU QB 12 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.254 0 0
1 20 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LEU QB 20 no 100.0 99.2 0.368 0.371 0.003 3 0 no 0.116 0 0
1 23 LEU QB 8 no 86.7 0.0 0.000 0.163 0.163 6 4 no 0.489 0 0
1 23 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 24 PRO QB 27 no 100.0 100.0 0.003 0.003 0.000 2 2 no 0.194 0 0
1 24 PRO QD 2 no 80.0 73.1 0.552 0.755 0.203 12 8 no 0.489 0 0
1 25 PRO QB 24 no 100.0 99.6 0.246 0.247 0.001 2 0 no 0.098 0 0
1 25 PRO QD 7 no 36.7 65.3 0.027 0.041 0.014 6 2 no 0.194 0 0
1 26 ARG QB 23 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.159 0 0
1 28 TYR QB 22 no 10.0 97.2 0.007 0.007 0.000 2 0 no 0.065 0 0
stop_
save_
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