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 |
|
|
419998 |
2ee3   |
10271 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ee3
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.005
_Stereo_assign_list.Total_e_high_states 167.765
_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 10 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QB 32 no 100.0 100.0 1.898 1.898 0.000 12 4 no 0.006 0 0
1 12 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 LEU QD 4 no 100.0 100.0 40.497 40.497 0.000 33 8 no 0.006 0 0
1 15 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 16 PHE QB 27 no 100.0 100.0 2.396 2.396 0.000 13 5 no 0.001 0 0
1 17 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.019 0 0
1 20 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 HIS QB 6 no 100.0 100.0 2.570 2.570 0.000 30 6 no 0.010 0 0
1 22 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QB 26 no 100.0 100.0 0.759 0.759 0.000 13 2 no 0.000 0 0
1 25 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 ARG QG 21 no 100.0 100.0 4.439 4.439 0.000 17 2 no 0.000 0 0
1 26 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.005 0 0
1 27 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 TRP QB 28 no 100.0 100.0 1.240 1.240 0.000 13 6 no 0.004 0 0
1 29 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLY QA 33 no 100.0 100.0 0.781 0.781 0.000 11 0 no 0.008 0 0
1 32 PRO QD 47 no 100.0 100.0 0.380 0.380 0.000 8 1 no 0.025 0 0
1 32 PRO QG 54 no 100.0 100.0 1.430 1.430 0.000 6 0 no 0.000 0 0
1 33 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 33 ARG QG 39 no 100.0 100.0 0.993 0.993 0.000 9 1 no 0.025 0 0
1 34 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QG 70 no 100.0 99.9 0.313 0.313 0.000 4 0 no 0.043 0 0
1 35 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.003 0 0
1 36 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.007 0 0
1 39 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.011 0 0
1 42 TYR QB 22 no 100.0 100.0 0.741 0.741 0.000 17 6 no 0.002 0 0
1 43 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.001 0 0
1 44 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 45 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 HIS QB 48 no 100.0 100.0 3.591 3.591 0.000 8 2 no 0.000 0 0
1 51 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 GLN QB 12 no 100.0 100.0 3.612 3.612 0.000 21 8 no 0.010 0 0
1 52 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 54 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.080 0 0
1 56 PRO QB 45 no 100.0 100.0 1.041 1.041 0.000 8 0 no 0.009 0 0
1 56 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 PRO QG 43 no 100.0 100.0 0.975 0.975 0.000 8 0 no 0.000 0 0
1 57 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 58 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 63 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 64 LEU QB 9 no 100.0 100.0 1.866 1.866 0.000 23 8 no 0.034 0 0
1 64 LEU QD 1 no 100.0 100.0 30.110 30.111 0.000 47 14 no 0.078 0 0
1 65 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 66 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 67 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 32 16 no 0.003 0 0
1 68 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.011 0 0
1 70 SER QB 20 no 100.0 100.0 0.905 0.905 0.000 17 0 no 0.012 0 0
1 75 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.012 0 0
1 76 ARG QB 10 no 100.0 100.0 2.351 2.351 0.000 22 2 no 0.041 0 0
1 76 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 VAL QG 3 no 100.0 100.0 17.106 17.106 0.000 39 10 no 0.020 0 0
1 79 CYS QB 15 no 100.0 100.0 0.787 0.787 0.000 20 4 no 0.056 0 0
1 80 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 80 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 81 TYR QB 34 no 100.0 100.0 2.531 2.532 0.000 11 6 no 0.043 0 0
1 82 PRO QB 60 no 100.0 100.0 0.423 0.423 0.000 5 0 no 0.006 0 0
1 82 PRO QD 8 no 100.0 100.0 1.508 1.508 0.000 23 6 no 0.014 0 0
1 82 PRO QG 40 no 100.0 100.0 2.970 2.970 0.000 9 2 no 0.011 0 0
1 85 GLY QA 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.181 0 0
1 86 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 89 LEU QB 49 no 100.0 100.0 0.716 0.716 0.000 8 4 no 0.026 0 0
1 89 LEU QD 7 no 100.0 100.0 13.879 13.879 0.000 30 14 no 0.008 0 0
1 91 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 93 VAL QG 2 no 100.0 100.0 24.952 24.952 0.000 45 9 no 0.020 0 0
1 96 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.019 0 0
1 96 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.015 0 0
1 97 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 99 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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