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 |
|
|
440436 |
2k91   |
16027 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k91
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 6.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.919
_Stereo_assign_list.Total_e_high_states 20.639
_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 3 VAL QG 7 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.174 0 0
1 4 GLU QB 30 no 100.0 100.0 0.055 0.055 0.000 4 0 no 0.000 0 0
1 6 CYS QB 23 no 100.0 99.8 0.928 0.929 0.002 8 4 no 0.066 0 0
1 7 CYS QB 4 no 100.0 97.4 0.565 0.580 0.015 19 8 no 0.174 0 0
1 9 SER QB 20 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.078 0 0
1 12 SER QB 24 no 100.0 99.9 0.700 0.701 0.001 7 0 no 0.052 0 0
1 13 LEU QD 8 no 70.0 62.0 0.306 0.493 0.187 13 0 no 0.964 0 4
1 14 TYR QB 11 no 100.0 100.0 0.530 0.530 0.000 11 0 no 0.034 0 0
1 15 GLN QB 6 no 100.0 96.3 2.938 3.049 0.111 14 0 no 0.628 0 3
1 16 LEU QD 10 no 65.0 15.1 0.323 2.136 1.813 11 0 yes 1.303 20 28
1 19 TYR QB 5 no 100.0 96.5 0.564 0.584 0.021 18 4 no 0.348 0 0
1 20 CYS QB 28 no 100.0 99.7 0.154 0.154 0.000 6 0 no 0.031 0 0
1 21 ASN QB 29 no 100.0 99.9 0.455 0.456 0.000 4 0 no 0.048 0 0
2 2 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 4 GLN QB 22 no 100.0 99.2 0.040 0.040 0.000 8 2 no 0.048 0 0
2 5 HIS QB 14 no 100.0 99.9 0.517 0.517 0.000 10 0 no 0.032 0 0
2 6 LEU QB 27 no 100.0 99.1 0.294 0.296 0.003 6 0 no 0.078 0 0
2 6 LEU QD 1 no 100.0 98.0 1.007 1.028 0.021 28 10 no 0.543 0 1
2 7 CYS QB 26 no 100.0 100.0 1.032 1.033 0.000 6 0 no 0.008 0 0
2 10 ASP QB 13 no 100.0 99.9 0.948 0.949 0.001 10 0 no 0.048 0 0
2 11 LEU QB 21 no 100.0 99.9 0.899 0.899 0.001 8 2 no 0.039 0 0
2 11 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.051 0 0
2 12 VAL QG 18 yes 85.0 99.0 0.314 0.318 0.003 8 0 no 0.131 0 0
2 15 LEU QD 3 no 100.0 72.1 3.753 5.209 1.456 22 6 yes 1.199 18 26
2 17 LEU QB 12 no 95.0 76.5 0.051 0.067 0.016 10 0 no 0.403 0 0
2 17 LEU QD 17 no 100.0 0.0 0.000 0.053 0.053 8 0 no 0.873 0 1
2 18 VAL QG 2 no 100.0 45.6 0.170 0.372 0.202 26 0 no 0.818 0 7
2 21 GLU QB 25 no 100.0 7.4 0.000 0.001 0.001 6 0 no 0.039 0 0
2 25 PHE QB 16 no 100.0 99.9 0.168 0.168 0.000 8 0 no 0.036 0 0
2 26 TYR QB 9 no 55.0 77.6 0.009 0.011 0.002 12 0 no 0.130 0 0
stop_
save_
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