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 |
|
|
561817 |
2luy   |
18546 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 0.535
_Stereo_assign_list.Total_e_high_states 49.262
_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 2 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 3 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 7 ASN QB 32 no 0.0 0.0 0.000 0.002 0.002 12 0 no 0.090 0 0
1 10 LEU QB 8 no 100.0 0.0 0.000 0.043 0.043 19 10 no 0.371 0 0
1 10 LEU QD 5 no 95.0 96.8 0.391 0.404 0.013 25 13 no 0.215 0 0
1 11 ILE QG 21 no 45.0 65.6 0.032 0.048 0.017 14 0 no 0.291 0 0
1 12 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 MET QG 62 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.140 0 0
1 13 CYS QB 20 no 15.0 78.9 0.009 0.012 0.003 14 0 no 0.155 0 0
1 14 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 14 MET QG 27 no 100.0 0.0 0.000 0.001 0.001 13 2 no 0.086 0 0
1 15 ARG QD 19 no 100.0 0.0 0.000 0.012 0.012 14 0 no 0.347 0 0
1 16 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 17 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 6 no 100.0 98.6 2.731 2.769 0.039 24 3 no 0.341 0 0
1 20 LYS QB 55 no 100.0 0.0 0.000 0.017 0.017 7 0 no 0.387 0 0
1 21 GLY QA 10 no 10.0 1.6 0.001 0.039 0.038 18 4 no 0.335 0 0
1 23 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 25 TYR QB 16 no 100.0 100.0 1.594 1.594 0.000 15 0 no 0.093 0 0
1 26 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 27 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 TRP QB 25 no 75.0 90.8 0.049 0.054 0.005 13 0 no 0.154 0 0
1 32 LYS QE 82 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.152 0 0
1 36 PHE QB 49 no 100.0 0.0 0.000 0.027 0.027 8 2 no 0.202 0 0
1 38 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 38 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 38 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 42 VAL QG 4 no 100.0 99.4 7.643 7.686 0.043 27 4 no 0.202 0 0
1 43 SER QB 69 no 40.0 65.2 0.018 0.028 0.010 5 0 no 0.237 0 0
1 44 VAL QG 2 no 100.0 99.0 1.930 1.949 0.020 41 4 no 0.386 0 0
1 46 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 PRO QB 7 no 100.0 0.0 0.000 0.005 0.005 21 8 no 0.161 0 0
1 47 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 1 no 100.0 99.8 19.763 19.801 0.037 44 6 no 0.270 0 0
1 51 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 54 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.035 0 0
1 55 GLN QG 36 no 100.0 0.0 0.000 0.003 0.003 11 0 no 0.117 0 0
1 56 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 56 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.026 0 0
1 57 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 58 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 62 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 63 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 CYS QB 17 no 100.0 0.0 0.000 0.028 0.028 14 0 no 0.272 0 0
1 67 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 69 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 72 GLY QA 35 no 100.0 0.0 0.000 0.029 0.029 11 0 no 0.248 0 0
1 73 ILE QG 14 no 10.0 4.6 0.000 0.001 0.001 17 0 no 0.091 0 0
1 74 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 PHE QB 42 no 100.0 0.0 0.000 0.020 0.020 9 0 no 0.350 0 0
1 77 SER QB 37 no 50.0 99.9 0.294 0.295 0.000 11 2 no 0.072 0 0
1 78 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 80 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 GLN QG 90 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.135 0 0
1 81 ARG QD 30 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.138 0 0
1 81 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 82 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 VAL QG 3 no 100.0 99.6 8.724 8.762 0.038 30 4 no 0.402 0 0
1 84 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 84 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 85 ASP QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 86 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 86 PRO QD 9 no 100.0 0.0 0.000 0.006 0.006 19 11 no 0.240 0 0
1 86 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 87 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 87 ARG QD 12 no 5.0 38.5 0.001 0.001 0.001 18 8 no 0.105 0 0
1 87 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 89 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QE 22 no 100.0 0.0 0.000 0.012 0.012 14 2 no 0.200 0 0
1 90 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0
1 91 CYS QB 15 no 100.0 0.0 0.000 0.048 0.048 16 0 no 0.497 0 0
1 92 VAL QG 11 no 100.0 99.9 5.307 5.312 0.005 18 6 no 0.135 0 0
1 93 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.045 0 0
1 95 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QB 50 no 40.0 99.3 0.239 0.240 0.002 7 0 no 0.112 0 0
1 97 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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