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 |
|
|
615139 |
5izb   |
30042 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5izb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.755
_Stereo_assign_list.Total_e_high_states 22.536
_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 3 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 50 no 0.0 0.0 0.000 0.024 0.024 4 0 no 0.230 0 0
1 4 GLU QG 49 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.198 0 0
1 7 TYR QD 48 no 5.0 3.8 0.000 0.001 0.001 4 0 no 0.109 0 0
1 10 LEU QD 47 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.276 0 0
1 11 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 46 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.167 0 0
1 12 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 44 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.184 0 0
1 14 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 17 VAL QG 7 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.144 0 0
1 18 ILE QG 11 no 20.0 92.4 0.005 0.005 0.000 9 0 no 0.089 0 0
1 21 VAL QG 17 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.127 0 0
1 22 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QD 41 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.125 0 0
1 25 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 26 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0
1 27 ILE QG 10 no 100.0 99.7 0.323 0.324 0.001 9 0 no 0.111 0 0
1 28 ASP QB 15 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.115 0 0
1 31 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 GLN QG 24 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.156 0 0
1 32 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.188 0 0
1 37 ASN QB 67 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.175 0 0
1 39 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 64 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.130 0 0
1 40 PRO QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 41 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 41 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 4 no 100.0 99.9 9.693 9.704 0.011 35 8 no 0.399 0 0
1 45 VAL QG 5 no 100.0 97.8 1.577 1.612 0.035 18 2 no 0.336 0 0
1 47 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LYS QB 39 no 65.0 38.1 0.045 0.118 0.073 4 0 no 0.974 0 3
1 49 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QG 37 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.135 0 0
1 50 MET QB 13 no 85.0 99.4 0.180 0.181 0.001 8 0 no 0.143 0 0
1 50 MET QG 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 51 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QB 34 no 100.0 100.0 0.177 0.177 0.000 4 0 no 0.000 0 0
1 52 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 53 VAL QG 12 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.327 0 0
1 54 ILE QG 23 no 100.0 100.0 0.072 0.072 0.000 6 0 no 0.000 0 0
1 55 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 56 VAL QG 2 no 100.0 89.8 1.697 1.889 0.192 39 5 no 0.479 0 0
1 57 ASN QB 9 no 45.0 40.2 0.007 0.017 0.010 12 4 no 0.157 0 0
1 57 ASN QD 8 no 100.0 97.2 0.052 0.054 0.001 14 6 no 0.383 0 0
1 58 PRO QB 25 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.249 0 0
1 58 PRO QD 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.132 0 0
1 58 PRO QG 18 no 55.0 82.4 0.053 0.064 0.011 8 2 no 0.192 0 0
1 59 ARG QB 26 no 0.0 0.0 0.000 0.011 0.011 6 4 no 0.181 0 0
1 59 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 61 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 61 LYS QD 57 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.168 0 0
1 62 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 20 no 100.0 99.1 0.014 0.014 0.000 7 1 no 0.189 0 0
1 63 LEU QD 1 no 90.0 41.5 0.613 1.477 0.863 42 11 yes 1.132 1 6
1 64 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QE 19 yes 100.0 70.5 0.733 1.040 0.307 8 3 yes 1.012 1 3
1 64 GLN QG 55 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.126 0 0
1 65 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
1 65 ARG QG 53 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0
1 66 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 66 LEU QD 6 no 95.0 0.0 0.000 0.036 0.036 16 2 no 0.211 0 0
1 67 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.166 0 0
1 67 LEU QD 3 no 100.0 72.8 3.538 4.857 1.319 36 10 yes 1.931 10 15
1 68 ARG QB 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.141 0 0
1 68 ARG QD 30 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.374 0 0
1 69 HIS QB 21 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.113 0 0
1 71 GLN QE 77 no 100.0 0.0 0.000 0.734 0.734 2 2 no 0.951 0 3
1 79 PRO QD 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
1 82 PRO QD 28 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
stop_
save_
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