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 |
|
|
513688 |
2laj   |
17529 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2laj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 15
_Stereo_assign_list.Total_e_low_states 0.060
_Stereo_assign_list.Total_e_high_states 14.027
_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 5 GLN QB 48 no 33.3 98.9 0.022 0.022 0.000 2 0 no 0.041 0 0
1 5 GLN QG 56 no 40.0 99.9 0.073 0.073 0.000 1 0 no 0.026 0 0
1 6 SER QB 33 no 80.0 100.0 0.028 0.028 0.000 3 0 no 0.000 0 0
1 7 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 28 no 100.0 97.4 0.330 0.339 0.009 4 0 no 0.108 0 0
1 8 LEU QD 1 no 20.0 84.7 0.019 0.022 0.003 19 1 no 0.054 0 0
1 9 PRO QB 17 no 100.0 99.4 0.028 0.028 0.000 5 0 no 0.128 0 0
1 9 PRO QD 29 no 60.0 15.1 0.000 0.000 0.000 4 1 no 0.010 0 0
1 9 PRO QG 27 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 10 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 32 no 100.0 99.6 2.219 2.227 0.008 3 0 no 0.095 0 0
1 12 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 9 no 100.0 100.0 1.256 1.256 0.000 7 0 no 0.030 0 0
1 13 GLU QG 16 no 93.3 100.0 1.866 1.866 0.000 5 0 no 0.017 0 0
1 14 MET QB 8 no 100.0 100.0 0.161 0.161 0.000 7 0 no 0.006 0 0
1 14 MET QG 2 no 93.3 100.0 0.293 0.293 0.000 9 0 no 0.017 0 0
1 15 ARG QB 26 no 86.7 96.1 0.003 0.003 0.000 4 0 no 0.026 0 0
1 15 ARG QD 55 no 73.3 100.0 0.116 0.116 0.000 1 0 no 0.000 0 0
1 15 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ILE QG 42 no 100.0 99.2 0.063 0.063 0.001 2 0 no 0.031 0 0
1 18 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QB 7 no 100.0 99.4 0.425 0.427 0.003 7 0 no 0.062 0 0
1 21 ARG QG 14 no 93.3 99.9 1.569 1.571 0.002 6 0 no 0.047 0 0
1 22 PRO QB 31 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.010 0 0
1 22 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PRO QG 23 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.043 0 0
1 23 PHE QB 22 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.051 0 0
1 24 PHE QB 6 no 100.0 100.0 0.682 0.682 0.000 7 0 no 0.000 0 0
1 25 TYR QB 21 no 93.3 95.7 0.050 0.052 0.002 4 0 no 0.058 0 0
1 26 ASP QB 13 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 27 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 37 no 6.7 96.2 0.001 0.001 0.000 2 0 no 0.013 0 0
1 30 LYS QB 15 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.024 0 0
1 30 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ASP QB 51 no 93.3 100.0 0.585 0.585 0.000 1 0 no 0.014 0 0
1 37 PRO QB 4 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 37 PRO QD 50 no 66.7 100.0 0.068 0.068 0.000 1 0 no 0.008 0 0
1 37 PRO QG 3 no 100.0 99.3 0.172 0.173 0.001 8 0 no 0.042 0 0
1 38 ARG QB 19 no 100.0 88.2 0.001 0.001 0.000 4 0 no 0.015 0 0
1 38 ARG QD 35 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 38 ARG QG 5 no 100.0 99.9 1.818 1.820 0.003 7 0 no 0.057 0 0
1 39 LEU QD 18 no 93.3 99.9 0.185 0.186 0.000 4 0 no 0.028 0 0
1 40 LYS QB 34 no 33.3 90.4 0.001 0.001 0.000 2 0 no 0.015 0 0
1 40 LYS QD 12 no 100.0 98.7 0.046 0.047 0.001 6 0 no 0.033 0 0
1 40 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 PRO QD 11 no 100.0 13.6 0.004 0.030 0.026 6 0 no 0.148 0 0
1 43 VAL QG 10 no 100.0 99.9 1.879 1.880 0.001 6 0 no 0.047 0 0
stop_
save_
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