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 |
|
|
436420 |
2k16   |
15670 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k16
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.109
_Stereo_assign_list.Total_e_high_states 73.278
_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 6 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 6 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 9 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.036 0 0
1 10 ILE QG 17 no 100.0 100.0 2.369 2.370 0.001 11 0 no 0.062 0 0
1 11 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 GLY QA 78 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.102 0 0
1 16 ASN QB 24 no 100.0 100.0 0.254 0.254 0.000 9 2 no 0.031 0 0
1 16 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 GLN QB 23 no 90.0 99.6 0.491 0.493 0.002 9 2 no 0.150 0 0
1 17 GLN QG 45 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.113 0 0
1 18 ILE QG 4 no 100.0 99.9 4.487 4.491 0.004 16 0 no 0.094 0 0
1 19 TRP QB 22 no 100.0 99.1 0.469 0.473 0.004 9 1 no 0.145 0 0
1 20 ILE QG 20 no 100.0 100.0 2.872 2.872 0.000 10 3 no 0.030 0 0
1 21 CYS QB 2 no 100.0 100.0 2.900 2.900 0.000 17 0 no 0.037 0 0
1 22 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QD 48 no 100.0 99.1 1.145 1.155 0.010 6 1 no 0.160 0 0
1 23 GLY QA 81 no 60.0 100.0 0.060 0.060 0.000 2 1 no 0.000 0 0
1 24 CYS QB 47 no 5.0 100.0 0.003 0.003 0.000 6 1 no 0.000 0 0
1 25 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QB 15 no 100.0 99.9 1.457 1.458 0.001 12 4 no 0.048 0 0
1 26 LYS QG 34 no 100.0 99.9 0.552 0.553 0.001 8 4 no 0.051 0 0
1 27 PRO QB 5 no 100.0 99.6 0.682 0.685 0.003 16 2 no 0.092 0 0
1 27 PRO QD 9 no 100.0 99.8 1.840 1.844 0.004 15 8 no 0.086 0 0
1 27 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 31 SER QB 52 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0
1 32 PRO QB 62 no 90.0 99.9 0.403 0.403 0.000 4 0 no 0.048 0 0
1 32 PRO QD 33 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.057 0 0
1 33 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 34 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 GLY QA 53 no 100.0 100.0 0.373 0.373 0.000 5 0 no 0.000 0 0
1 36 CYS QB 19 no 95.0 99.9 3.126 3.129 0.004 11 2 no 0.159 0 0
1 37 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 38 ASP QB 25 no 100.0 99.6 0.265 0.267 0.001 9 3 no 0.123 0 0
1 39 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 40 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 42 TRP QB 36 no 100.0 100.0 0.517 0.517 0.000 7 1 no 0.000 0 0
1 43 TYR QB 10 no 100.0 100.0 1.873 1.873 0.000 14 4 no 0.000 0 0
1 44 HIS QB 12 no 100.0 100.0 2.084 2.084 0.000 13 7 no 0.055 0 0
1 45 TRP QB 7 no 100.0 100.0 0.739 0.739 0.000 16 4 no 0.002 0 0
1 46 PRO QB 67 no 100.0 100.0 1.350 1.350 0.000 3 0 no 0.000 0 0
1 46 PRO QD 21 no 100.0 100.0 0.842 0.842 0.000 10 6 no 0.034 0 0
1 46 PRO QG 50 no 100.0 100.0 0.703 0.703 0.000 6 3 no 0.021 0 0
1 47 CYS QB 11 no 100.0 99.1 0.508 0.513 0.005 14 8 no 0.103 0 0
1 48 VAL QG 1 no 100.0 100.0 28.931 28.934 0.003 43 11 no 0.103 0 0
1 49 GLY QA 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
1 50 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.036 0 0
1 51 MET QB 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.159 0 0
1 51 MET QG 59 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 54 PRO QB 32 no 100.0 99.8 1.135 1.137 0.002 8 4 no 0.128 0 0
1 54 PRO QD 3 no 100.0 98.6 0.721 0.731 0.010 16 0 no 0.173 0 0
1 54 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 PRO QB 42 no 90.0 99.8 0.686 0.687 0.001 6 0 no 0.076 0 0
1 55 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 57 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 57 GLU QG 58 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.190 0 0
1 58 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 59 GLN QB 40 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.109 0 0
1 59 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TRP QB 16 no 100.0 100.0 0.528 0.528 0.000 11 0 no 0.009 0 0
1 61 PHE QB 6 no 100.0 100.0 1.174 1.175 0.000 16 4 no 0.089 0 0
1 62 CYS QB 14 no 100.0 100.0 1.179 1.179 0.000 12 4 no 0.040 0 0
1 63 PRO QG 37 no 100.0 99.9 2.600 2.603 0.003 7 5 no 0.103 0 0
1 64 LYS QB 35 no 100.0 99.8 0.183 0.183 0.000 7 0 no 0.047 0 0
1 64 LYS QG 18 no 100.0 99.8 1.220 1.223 0.003 11 2 no 0.121 0 0
1 65 CYS QB 8 no 100.0 99.7 0.639 0.641 0.002 16 7 no 0.123 0 0
1 67 ASN QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 67 ASN QD 70 no 100.0 99.8 1.806 1.810 0.004 2 0 no 0.153 0 0
1 68 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 68 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 69 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 70 LYS QB 69 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.201 0 0
1 70 LYS QG 26 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.110 0 0
1 71 LYS QB 55 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.226 0 0
1 72 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 73 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
stop_
save_
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