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 |
|
|
596159 |
2n4t   |
25680 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.0
_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 0.456
_Stereo_assign_list.Total_e_high_states 13.388
_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 GLY QA 49 no 90.0 100.0 0.032 0.032 0.000 1 0 no 0.453 0 0
1 5 VAL QG 22 no 60.0 100.0 1.727 1.727 0.000 6 1 no 0.013 0 0
1 6 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 27 no 70.0 100.0 0.175 0.175 0.000 5 2 no 0.027 0 0
1 7 GLU QG 36 no 80.0 99.9 0.163 0.163 0.000 3 2 no 0.026 0 0
1 8 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QB 17 no 100.0 99.7 0.240 0.240 0.001 7 1 no 0.043 0 0
1 10 GLU QG 25 no 65.0 100.0 0.209 0.209 0.000 5 1 no 0.018 0 0
1 11 TYR QB 21 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 12 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 LYS QD 29 no 60.0 98.8 0.018 0.018 0.000 5 5 no 0.020 0 0
1 12 LYS QE 35 no 15.0 99.9 0.010 0.010 0.000 3 2 no 0.009 0 0
1 12 LYS QG 10 no 100.0 100.0 0.473 0.473 0.000 10 4 no 0.009 0 0
1 15 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 2 no 100.0 99.9 0.408 0.408 0.000 16 13 no 0.020 0 0
1 17 LYS QB 13 no 100.0 100.0 0.186 0.186 0.000 8 0 no 0.009 0 0
1 17 LYS QG 48 no 95.0 100.0 0.036 0.036 0.000 1 0 no 0.000 0 0
1 19 TYR QB 8 no 100.0 100.0 0.000 0.000 0.000 11 1 no 0.008 0 0
1 20 TYR QB 16 no 15.0 100.0 0.054 0.054 0.000 7 0 no 0.000 0 0
1 20 TYR QD 50 yes 100.0 100.0 0.454 0.454 0.000 1 1 no 0.000 0 0
1 21 TYR QB 3 no 90.0 100.0 0.908 0.908 0.000 14 1 no 0.005 0 0
1 22 ASN QB 4 no 50.0 100.0 0.010 0.010 0.000 13 0 no 0.008 0 0
1 22 ASN QD 14 no 40.0 99.7 0.038 0.039 0.000 8 6 no 0.027 0 0
1 23 ASN QB 11 no 100.0 100.0 0.833 0.833 0.000 9 0 no 0.010 0 0
1 23 ASN QD 20 no 20.0 100.0 0.016 0.016 0.000 6 0 no 0.006 0 0
1 24 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QG 30 no 20.0 99.6 0.007 0.007 0.000 4 1 no 0.012 0 0
1 24 ARG QH2 45 no 95.0 100.0 0.731 0.731 0.000 2 1 no 0.004 0 0
1 26 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 27 GLU QB 15 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 27 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 SER QB 12 no 95.0 99.7 0.029 0.030 0.000 9 2 no 0.024 0 0
1 30 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 GLU QG 39 no 25.0 99.5 0.003 0.003 0.000 2 0 no 0.015 0 0
1 32 LYS QB 26 no 30.0 99.9 0.052 0.052 0.000 5 2 no 0.012 0 0
1 32 LYS QE 34 no 45.0 100.0 0.171 0.171 0.000 3 1 no 0.007 0 0
1 32 LYS QG 7 no 70.0 67.4 0.938 1.392 0.454 12 7 no 0.005 0 0
1 33 PRO QB 5 no 60.0 99.8 0.011 0.011 0.000 13 3 no 0.012 0 0
1 33 PRO QD 6 no 20.0 99.9 0.005 0.005 0.000 12 6 no 0.007 0 0
1 33 PRO QG 9 no 65.0 100.0 0.303 0.303 0.000 10 2 no 0.004 0 0
1 34 GLN QB 47 no 30.0 99.7 0.007 0.007 0.000 1 0 no 0.012 0 0
1 34 GLN QG 46 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.010 0 0
1 35 GLU QB 23 no 100.0 99.9 0.899 0.900 0.000 6 2 no 0.035 0 0
1 35 GLU QG 18 no 65.0 100.0 0.137 0.137 0.000 7 4 no 0.010 0 0
1 36 LEU QB 28 no 80.0 100.0 0.936 0.936 0.000 5 4 no 0.005 0 0
1 36 LEU QD 1 no 100.0 100.0 2.700 2.700 0.000 19 11 no 0.011 0 0
1 37 LYS QB 38 no 95.0 26.7 0.000 0.000 0.000 2 0 no 0.005 0 0
1 37 LYS QG 37 no 15.0 99.9 0.012 0.012 0.000 2 0 no 0.017 0 0
stop_
save_
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