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 |
|
|
613890 |
5u4k   |
26867 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u4k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 14.7
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 23.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 53.467
_Stereo_assign_list.Total_e_high_states 77.243
_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 6 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 HIS QB 14 no 80.0 23.6 0.013 0.054 0.041 6 0 no 0.358 0 0
1 8 GLU QB 5 no 100.0 18.6 6.429 34.554 28.125 8 0 yes 5.767 20 20
1 9 HIS QB 13 no 65.0 49.4 0.018 0.037 0.019 6 0 no 0.209 0 0
1 13 ASP QB 4 yes 100.0 98.0 0.106 0.108 0.002 8 0 no 0.078 0 0
1 14 LEU QB 7 no 55.0 22.4 0.032 0.145 0.113 7 0 no 0.570 0 4
1 15 ARG QB 15 no 100.0 46.0 0.088 0.191 0.103 5 0 no 0.331 0 0
1 16 SER QB 20 no 100.0 98.4 0.039 0.040 0.001 4 0 no 0.207 0 0
1 17 HIS QB 12 yes 100.0 75.3 0.791 1.050 0.260 6 0 no 0.524 0 5
1 20 HIS QB 1 yes 85.0 80.3 2.199 2.739 0.540 11 0 no 0.899 0 11
1 21 LYS QB 3 no 25.0 56.8 0.031 0.055 0.024 8 0 no 0.362 0 0
1 22 LEU QB 11 no 55.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
1 23 VAL QG 2 no 90.0 29.4 0.295 1.002 0.707 10 0 yes 0.673 0 20
1 24 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 3 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 6 PRO QB 17 no 70.0 84.4 0.068 0.080 0.012 5 2 no 0.282 0 0
2 6 PRO QD 31 no 60.0 18.7 0.002 0.008 0.007 2 2 no 0.192 0 0
2 7 ASN QB 19 no 95.0 83.3 0.346 0.416 0.070 4 0 no 0.544 0 2
2 9 LEU QB 24 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.093 0 0
2 13 ASP QB 28 no 95.0 43.1 0.062 0.145 0.082 2 0 no 0.399 0 0
2 14 GLU QB 18 yes 100.0 57.2 5.507 9.630 4.122 4 0 yes 4.957 8 33
2 15 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 16 PHE QB 23 no 95.0 10.0 0.819 8.168 7.349 3 0 yes 3.279 31 38
2 17 SER QB 10 no 100.0 26.3 1.101 4.194 3.093 6 0 yes 2.988 15 24
2 18 SER QB 9 yes 95.0 32.9 3.382 10.294 6.912 6 0 yes 3.187 20 35
2 21 ASP QB 27 no 75.0 60.9 0.055 0.090 0.035 2 0 no 0.411 0 0
2 22 MET QB 6 no 80.0 64.3 2.015 3.132 1.117 7 0 yes 1.165 7 27
2 24 PHE QB 26 no 95.0 97.3 0.156 0.160 0.004 2 0 no 0.294 0 0
2 27 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 28 LEU QB 22 no 15.0 67.0 0.019 0.028 0.009 3 0 no 0.575 0 1
2 30 GLN QB 16 no 75.0 8.9 0.062 0.700 0.638 5 1 yes 0.807 0 30
2 30 GLN QG 30 no 70.0 61.7 0.134 0.216 0.083 2 1 no 0.003 0 0
2 32 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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