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 |
|
|
445552 |
2kk8   |
16355 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kk8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.610
_Stereo_assign_list.Total_e_high_states 112.204
_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 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QG 81 no 95.0 0.0 0.000 1.988 1.988 4 4 no 0.025 0 0
1 12 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 13 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QD 36 no 100.0 100.0 14.660 14.661 0.001 9 0 no 0.113 0 0
1 13 PHE QE 44 no 100.0 100.0 4.048 4.049 0.000 8 3 no 0.062 0 0
1 14 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 14 LEU QD 5 no 95.0 100.0 1.882 1.882 0.000 23 8 no 0.019 0 0
1 15 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.055 0 0
1 16 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.025 0 0
1 17 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 18 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 18 LEU QD 22 no 95.0 100.0 2.630 2.631 0.000 14 6 no 0.067 0 0
1 19 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 19 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 20 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 21 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.042 0 0
1 23 PHE QB 24 no 100.0 99.8 0.103 0.103 0.000 13 8 no 0.053 0 0
1 23 PHE QD 57 no 100.0 100.0 4.037 4.037 0.000 6 3 no 0.000 0 0
1 23 PHE QE 38 no 100.0 100.0 16.847 16.848 0.001 9 5 no 0.109 0 0
1 24 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 LEU QB 30 no 55.0 100.0 0.344 0.344 0.000 11 4 no 0.011 0 0
1 25 LEU QD 14 no 95.0 99.9 0.251 0.252 0.000 16 7 no 0.051 0 0
1 26 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 28 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 29 TYR QB 55 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.065 0 0
1 29 TYR QD 11 no 55.0 7.8 1.367 17.466 16.098 17 5 yes 3.333 91 118
1 29 TYR QE 62 no 45.0 39.7 2.237 5.635 3.398 5 2 yes 2.778 21 28
1 30 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 9 no 100.0 0.0 0.000 0.002 0.002 18 2 no 0.107 0 0
1 33 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 33 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 8 no 100.0 100.0 4.073 4.073 0.000 19 3 no 0.066 0 0
1 35 VAL QG 4 no 100.0 100.0 3.756 3.756 0.001 24 2 no 0.080 0 0
1 36 VAL QG 3 no 100.0 99.9 1.973 1.974 0.001 25 4 no 0.079 0 0
1 37 LYS QB 7 no 80.0 100.0 0.237 0.237 0.000 20 7 no 0.026 0 0
1 37 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 38 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 LYS QB 21 no 65.0 99.9 0.005 0.005 0.000 14 4 no 0.010 0 0
1 39 LYS QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.041 0 0
1 44 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ILE QG 20 no 100.0 100.0 0.804 0.804 0.000 14 4 no 0.013 0 0
1 47 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.018 0 0
1 47 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.026 0 0
1 50 LYS QB 10 no 75.0 99.7 0.353 0.354 0.001 17 2 no 0.064 0 0
1 50 LYS QD 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.050 0 0
1 51 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QE 1 no 60.0 100.0 0.050 0.050 0.000 28 6 no 0.020 0 0
1 51 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 53 LEU QD 23 no 100.0 100.0 2.138 2.138 0.000 13 2 no 0.000 0 0
1 54 ILE QG 17 no 85.0 99.9 0.386 0.386 0.000 15 1 no 0.063 0 0
1 55 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 33 no 95.0 100.0 0.485 0.485 0.000 10 2 no 0.007 0 0
1 60 ILE QG 37 no 100.0 100.0 0.289 0.289 0.000 9 1 no 0.000 0 0
1 61 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 LEU QD 34 no 100.0 100.0 0.035 0.035 0.000 10 4 no 0.000 0 0
1 62 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 63 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 13 no 100.0 100.0 1.542 1.542 0.000 16 7 no 0.011 0 0
1 65 LEU QD 12 no 95.0 100.0 1.816 1.816 0.000 16 5 no 0.000 0 0
1 67 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 68 GLU QB 26 no 90.0 71.2 4.187 5.879 1.692 12 6 no 0.065 0 0
1 68 GLU QG 82 no 90.0 61.8 5.535 8.957 3.423 3 1 no 0.000 0 0
1 69 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 GLN QE 41 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.084 0 0
1 69 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 70 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 71 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 25 no 100.0 100.0 2.203 2.203 0.000 12 4 no 0.023 0 0
1 74 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.012 0 0
1 76 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 78 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.067 0 0
1 79 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 80 LEU QD 2 no 100.0 100.0 7.320 7.320 0.000 27 8 no 0.054 0 0
1 81 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 81 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 83 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.090 0 0
stop_
save_
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