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 |
|
|
519460 |
2l1z   |
17108 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 0.290
_Stereo_assign_list.Total_e_high_states 9.879
_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 LEU QD 26 no 75.0 99.8 0.738 0.740 0.002 8 4 no 0.144 0 0
1 3 LEU QB 44 no 100.0 88.2 0.001 0.001 0.000 5 0 no 0.042 0 0
1 3 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 4 GLU QB 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.151 0 0
1 5 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 6 CYS QB 11 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 7 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 HIS QB 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.033 0 0
1 9 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 13 LEU QB 38 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.174 0 0
1 13 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 14 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 15 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 16 LEU QB 18 no 5.0 100.0 0.032 0.032 0.000 9 1 no 0.006 0 0
1 16 LEU QD 12 no 75.0 100.0 0.836 0.836 0.000 10 0 no 0.000 0 0
1 17 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0
1 17 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 ASN QB 21 no 55.0 100.0 0.201 0.201 0.000 8 0 no 0.005 0 0
1 19 TYR QB 15 no 100.0 98.5 0.071 0.072 0.001 10 4 no 0.104 0 0
1 20 CYS QB 9 no 85.0 100.0 0.544 0.544 0.000 11 0 no 0.012 0 0
1 21 ASN QB 47 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.157 0 0
1 21 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
2 1 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
2 2 VAL QG 46 no 45.0 100.0 0.135 0.135 0.000 4 0 no 0.000 0 0
2 3 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 4 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 4 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 HIS QB 36 no 100.0 99.9 0.060 0.060 0.000 6 0 no 0.019 0 0
2 6 LEU QB 28 no 100.0 0.0 0.000 0.006 0.006 7 0 no 0.161 0 0
2 6 LEU QD 7 no 70.0 96.7 0.042 0.043 0.001 12 5 no 0.128 0 0
2 7 CYS QB 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.174 0 0
2 8 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 10 ASP QB 10 no 100.0 4.1 0.001 0.015 0.014 11 3 no 0.175 0 0
2 11 LEU QB 17 no 100.0 0.0 0.000 0.007 0.007 9 0 no 0.138 0 0
2 11 LEU QD 3 no 100.0 30.0 0.001 0.002 0.002 16 9 no 0.144 0 0
2 12 VAL QG 4 no 5.0 100.0 0.001 0.001 0.000 14 2 no 0.000 0 0
2 13 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 13 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 15 LEU QB 8 no 100.0 100.0 0.053 0.053 0.000 11 0 no 0.000 0 0
2 15 LEU QD 1 no 100.0 100.0 3.699 3.701 0.001 27 9 no 0.104 0 0
2 16 TYR QB 5 no 100.0 99.4 1.475 1.485 0.009 13 1 no 0.159 0 0
2 17 LEU QB 29 no 25.0 93.4 0.209 0.224 0.015 7 1 no 0.159 0 0
2 17 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 18 VAL QG 2 no 5.0 34.0 0.002 0.006 0.004 16 4 no 0.077 0 0
2 19 CYS QB 33 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.072 0 0
2 20 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 GLU QB 27 no 100.0 0.0 0.000 0.006 0.006 7 0 no 0.171 0 0
2 22 ARG QB 32 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.209 0 0
2 22 ARG QD 45 no 70.0 99.9 0.067 0.067 0.000 4 0 no 0.031 0 0
2 22 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 GLY QA 49 no 85.0 100.0 1.419 1.419 0.000 4 2 no 0.010 0 0
2 24 PHE QB 19 no 100.0 0.0 0.000 0.020 0.020 8 0 no 0.159 0 0
2 25 PHE QB 31 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.227 0 0
2 26 TYR QB 13 no 100.0 0.0 0.000 0.050 0.050 10 2 no 0.286 0 0
2 28 LYS QB 25 no 100.0 0.0 0.000 0.059 0.059 8 4 no 0.295 0 0
2 28 LYS QG 57 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.076 0 0
2 29 PRO QD 16 no 5.0 4.9 0.003 0.059 0.056 10 6 no 0.295 0 0
stop_
save_
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