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 |
|
|
381569 |
1j5j   |
5184 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j5j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 1
_Stereo_assign_list.Total_e_low_states 0.101
_Stereo_assign_list.Total_e_high_states 28.258
_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 2 PRO QB 28 no 100.0 100.0 0.015 0.015 0.000 5 2 no 0.000 0 0
1 2 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ASP QB 41 no 100.0 100.0 0.284 0.284 0.000 2 0 no 0.000 0 0
1 5 ILE QG 27 no 100.0 83.7 0.021 0.025 0.004 5 0 no 0.145 0 0
1 6 LYS QB 45 no 100.0 100.0 0.008 0.008 0.000 2 2 no 0.087 0 0
1 6 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 CYS QB 20 no 100.0 100.0 1.195 1.195 0.000 7 0 no 0.000 0 0
1 8 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QB 10 no 100.0 100.0 0.453 0.453 0.000 10 1 no 0.000 0 0
1 10 SER QB 23 no 100.0 100.0 1.446 1.446 0.000 6 0 no 0.000 0 0
1 11 TYR QB 24 no 100.0 99.7 0.352 0.353 0.001 6 1 no 0.033 0 0
1 11 TYR QE 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QB 26 no 100.0 100.0 0.491 0.491 0.000 5 0 no 0.000 0 0
1 12 GLN QE 39 no 100.0 100.0 0.119 0.119 0.000 2 0 no 0.000 0 0
1 12 GLN QG 31 no 100.0 100.0 0.070 0.070 0.000 4 0 no 0.000 0 0
1 13 CYS QB 8 no 100.0 100.0 1.058 1.058 0.000 11 3 no 0.000 0 0
1 14 PHE QB 19 no 100.0 100.0 0.022 0.022 0.000 7 0 no 0.000 0 0
1 15 PRO QB 38 no 100.0 99.8 1.738 1.741 0.003 2 0 no 0.057 0 0
1 15 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 VAL QG 1 no 100.0 100.0 1.086 1.086 0.000 16 8 no 0.000 0 0
1 17 CYS QB 12 no 100.0 100.0 1.911 1.912 0.001 9 2 no 0.030 0 0
1 20 ARG QB 6 no 100.0 100.0 0.068 0.068 0.000 11 0 no 0.000 0 0
1 20 ARG QG 11 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 21 PHE QB 4 no 100.0 100.0 3.100 3.101 0.000 13 4 no 0.007 0 0
1 21 PHE QD 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 PHE QE 15 no 100.0 33.3 0.015 0.046 0.030 9 4 no 0.123 0 0
1 23 LYS QB 9 no 100.0 99.7 2.017 2.024 0.006 11 4 no 0.080 0 0
1 23 LYS QD 25 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 23 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 23 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASN QB 21 no 100.0 100.0 0.883 0.883 0.000 7 1 no 0.005 0 0
1 25 ASN QD 17 no 100.0 100.0 1.249 1.249 0.000 8 1 no 0.000 0 0
1 26 GLY QA 14 no 100.0 99.3 1.312 1.321 0.009 9 4 no 0.093 0 0
1 28 CYS QB 18 no 100.0 100.0 0.461 0.461 0.000 7 0 no 0.000 0 0
1 29 VAL QG 2 no 100.0 98.0 0.400 0.408 0.008 16 9 no 0.052 0 0
1 30 ASN QB 16 no 100.0 26.0 0.003 0.011 0.008 9 8 no 0.052 0 0
1 30 ASN QD 35 no 100.0 100.0 0.459 0.459 0.000 4 3 no 0.000 0 0
1 31 GLY QA 22 no 100.0 99.0 0.181 0.183 0.002 6 0 no 0.043 0 0
1 32 PHE QB 13 no 100.0 100.0 1.712 1.712 0.000 9 3 no 0.000 0 0
1 32 PHE QD 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 PHE QE 43 no 100.0 0.0 0.000 0.008 0.008 2 2 no 0.087 0 0
1 33 CYS QB 3 no 100.0 99.6 1.640 1.647 0.007 14 6 no 0.082 0 0
1 34 ASP QB 7 no 100.0 99.1 0.092 0.092 0.001 11 3 no 0.029 0 0
1 35 CYS QB 5 no 100.0 99.9 4.279 4.283 0.004 12 5 no 0.066 0 0
1 36 PHE QB 29 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 36 PHE QE 42 no 100.0 0.0 0.000 0.009 0.009 2 2 no 0.093 0 0
stop_
save_
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