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 |
|
|
431766 |
2jr3   |
15318 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jr3
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 0.608
_Stereo_assign_list.Total_e_high_states 302.454
_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 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 PRO QD 21 no 100.0 100.0 3.952 3.952 0.000 16 2 no 0.021 0 0
1 4 PRO QG 34 no 100.0 100.0 1.542 1.542 0.000 6 2 no 0.000 0 0
1 6 SER QB 8 no 100.0 99.9 2.101 2.104 0.002 32 14 no 0.064 0 0
1 7 ARG QB 33 no 100.0 0.0 0.000 0.003 0.003 8 8 no 0.109 0 0
1 7 ARG QH1 20 no 100.0 99.9 8.823 8.828 0.005 18 10 no 0.109 0 0
1 10 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 11 GLY QA 28 no 100.0 100.0 0.929 0.929 0.000 8 0 no 0.000 0 0
1 12 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 TRP QB 10 no 100.0 100.0 7.021 7.023 0.001 28 2 no 0.027 0 0
1 14 GLY QA 9 no 100.0 100.0 6.307 6.308 0.001 32 16 no 0.054 0 0
1 15 PRO QB 32 no 100.0 100.0 1.081 1.081 0.000 8 4 no 0.000 0 0
1 15 PRO QD 19 no 100.0 100.0 2.366 2.366 0.000 18 8 no 0.016 0 0
1 16 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 15 no 100.0 100.0 4.996 4.998 0.001 26 10 no 0.044 0 0
1 17 LEU QD 5 no 100.0 100.0 51.222 51.224 0.001 38 14 no 0.042 0 0
1 18 PRO QB 18 no 100.0 100.0 4.196 4.196 0.000 18 0 no 0.010 0 0
1 18 PRO QD 13 no 100.0 100.0 2.941 2.941 0.000 26 8 no 0.011 0 0
1 19 ILE QG 12 no 100.0 100.0 5.578 5.579 0.001 26 6 no 0.045 0 0
1 21 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 22 LEU QB 7 no 100.0 100.0 14.428 14.428 0.000 34 6 no 0.025 0 0
1 22 LEU QD 2 no 100.0 100.0 26.049 26.049 0.000 56 16 no 0.000 0 0
1 23 LEU QD 22 no 100.0 100.0 14.355 14.355 0.000 16 4 no 0.000 0 0
1 24 CYS QB 16 no 100.0 62.5 0.526 0.841 0.315 24 4 no 0.305 0 0
1 25 ILE QG 26 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.127 0 0
1 27 HIS QB 4 no 100.0 99.5 5.055 5.082 0.027 40 8 no 0.155 0 0
1 28 VAL QG 1 no 100.0 99.9 84.752 84.862 0.110 86 18 no 0.213 0 0
1 30 VAL QG 3 no 100.0 100.0 27.266 27.269 0.003 50 12 no 0.047 0 0
1 31 GLY QA 31 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.038 0 0
1 32 CYS QB 25 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.080 0 0
1 33 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PHE QB 11 no 100.0 99.2 4.659 4.696 0.036 26 2 no 0.139 0 0
1 37 GLY QA 17 no 65.0 100.0 0.004 0.004 0.000 20 2 no 0.000 0 0
1 38 CYS QB 30 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.054 0 0
1 40 ARG QB 14 no 100.0 99.2 5.599 5.647 0.048 26 10 no 0.151 0 0
1 40 ARG QD 6 no 100.0 100.0 3.545 3.547 0.002 34 6 no 0.061 0 0
1 40 ARG QG 23 no 100.0 99.6 1.818 1.825 0.007 14 2 no 0.073 0 0
1 40 ARG QH1 24 no 100.0 99.7 10.732 10.760 0.028 14 6 no 0.134 0 0
1 41 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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