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 |
|
|
578788 |
2mi5   |
19666 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mi5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.232
_Stereo_assign_list.Total_e_high_states 327.461
_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 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLY QA 45 no 100.0 100.0 1.808 1.808 0.000 5 2 no 0.002 0 0
1 6 ASP QB 11 no 100.0 100.0 1.066 1.066 0.000 15 4 no 0.004 0 0
1 7 VAL QG 4 no 100.0 100.0 33.168 33.168 0.000 31 12 no 0.003 0 0
1 8 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLY QA 66 no 100.0 100.0 1.274 1.274 0.000 4 2 no 0.004 0 0
1 10 PRO QB 63 no 100.0 100.0 2.174 2.174 0.000 4 1 no 0.015 0 0
1 10 PRO QD 46 no 100.0 100.0 5.264 5.264 0.000 5 3 no 0.001 0 0
1 10 PRO QG 67 no 100.0 100.0 3.042 3.042 0.000 4 4 no 0.006 0 0
1 12 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 14 no 100.0 100.0 5.684 5.684 0.000 15 9 no 0.014 0 0
1 14 LYS QB 19 no 100.0 100.0 0.762 0.762 0.000 12 7 no 0.003 0 0
1 14 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QE 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 14 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 15 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 15 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 TYR QB 9 no 100.0 100.0 1.389 1.389 0.000 16 11 no 0.004 0 0
1 16 TYR QD 18 no 100.0 100.0 29.957 29.957 0.000 13 5 no 0.007 0 0
1 16 TYR QE 23 no 100.0 100.0 28.954 28.954 0.000 10 5 no 0.003 0 0
1 17 ASP QB 39 no 100.0 100.0 1.968 1.968 0.000 6 1 no 0.014 0 0
1 18 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 19 GLU QB 26 no 100.0 100.0 0.923 0.923 0.000 9 1 no 0.017 0 0
1 19 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 20 CYS QB 17 no 100.0 100.0 2.908 2.908 0.000 13 3 no 0.037 0 0
1 22 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 CYS QB 7 no 100.0 100.0 4.482 4.482 0.000 17 7 no 0.014 0 0
1 27 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 13 no 100.0 100.0 0.477 0.477 0.000 15 6 no 0.005 0 0
1 28 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 28 LYS QE 77 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 29 GLN QB 16 no 100.0 100.0 1.416 1.416 0.000 14 7 no 0.001 0 0
1 29 GLN QE 20 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.005 0 0
1 29 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 30 TYR QB 12 no 100.0 100.0 3.013 3.013 0.000 15 5 no 0.000 0 0
1 30 TYR QD 25 no 100.0 100.0 37.607 37.607 0.000 9 1 no 0.002 0 0
1 30 TYR QE 37 no 100.0 100.0 23.089 23.089 0.000 6 0 no 0.005 0 0
1 31 LEU QB 15 no 100.0 100.0 1.141 1.141 0.000 14 6 no 0.000 0 0
1 31 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 32 26 no 0.014 0 0
1 32 TRP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 TYR QD 68 no 100.0 100.0 1.920 1.920 0.000 3 0 no 0.000 0 0
1 33 TYR QE 84 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 TRP QB 6 no 100.0 100.0 6.022 6.022 0.000 17 6 no 0.005 0 0
1 36 ARG QB 8 no 100.0 100.0 1.296 1.296 0.000 17 9 no 0.051 0 0
1 36 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 36 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 37 PRO QB 33 no 100.0 100.0 1.463 1.463 0.000 7 2 no 0.018 0 0
1 37 PRO QD 22 no 100.0 99.9 1.346 1.347 0.001 10 5 no 0.025 0 0
1 37 PRO QG 32 no 100.0 100.0 3.107 3.107 0.000 7 2 no 0.004 0 0
1 38 LEU QB 44 no 100.0 100.0 0.866 0.866 0.000 5 2 no 0.000 0 0
1 38 LEU QD 1 no 100.0 100.0 55.856 55.856 0.000 50 22 no 0.016 0 0
1 39 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 40 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 41 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 41 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 42 CYS QB 28 no 100.0 100.0 2.401 2.401 0.000 8 0 no 0.021 0 0
1 43 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 44 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 45 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 47 PHE QD 72 no 100.0 100.0 0.587 0.587 0.000 2 0 no 0.000 0 0
1 48 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 48 PHE QD 83 no 45.0 63.3 0.397 0.627 0.230 1 0 yes 1.133 1 5
1 49 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 50 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 52 CYS QB 34 no 100.0 100.0 0.679 0.679 0.000 6 0 no 0.010 0 0
1 53 VAL QG 2 no 100.0 100.0 39.201 39.201 0.000 34 8 no 0.023 0 0
1 54 CYS QB 10 no 100.0 100.0 1.206 1.206 0.000 15 3 no 0.025 0 0
1 55 ARG QB 27 no 100.0 100.0 1.607 1.607 0.000 9 2 no 0.010 0 0
1 55 ARG QD 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.004 0 0
1 55 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.010 0 0
1 57 VAL QG 5 no 100.0 100.0 17.708 17.708 0.000 20 9 no 0.004 0 0
stop_
save_
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